molregno	kindOfValue	ALRInhibitionScore	ALREnhancingScore	inhibitorEnhancer	kindOfMolecule	molName	canonical_smiles	Cluster No	degree
740106	predicted	4.65058201953293	3.23768166419527	inhibitor	molregno	740106	C[C@H](N)CN1CCc2ccc(Br)cc12.C[C@H](N)CN3CCc4ccc(Br)cc34.OC(=O)\C=C\C(=O)O	440	10
1355927	predicted	5.1765	3.08096645935725	inhibitor	molregno	1355927	C[C@@H](CN(C)C)CN1c2ccccc2Sc3ccccc13.C[C@@H](CN(C)C)CN4c5ccccc5Sc6ccccc46.OC(C(O)C(=O)O)C(=O)O	5058	5
858472	predicted	5.1765	3.16123856077644	inhibitor	molregno	858472	C[C@@H](CN(C)C)CN1c2ccccc2Sc3ccccc13.C[C@@H](CN(C)C)CN4c5ccccc5Sc6ccccc46.O[C@H]([C@H](O)C(=O)O)C(=O)O	5058	4
748210	predicted	4.49211558721723	3.21320753896333	inhibitor	molregno	748210	CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.CN5CCc6c(C5)c7ccccc7n6Cc8ccccc8.OS(=O)(=O)c9cccc%10c(cccc9%10)S(=O)(=O)O	4966	5
969518	predicted	4.68651144281697	3.73351979935993	inhibitor	molregno	969518	CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3.CN(C)c4ccc(cc4)C(=C5C=CC(=[N+](C)C)C=C5)c6ccccc6.OC(=O)C(=O)O.OC(=O)C(=O)[O-].OC(=O)C(=O)[O-]	4660	31
1425761	predicted	4.45142660424552	2.23039372496768	inhibitor	molregno	1425761	NCCCNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1	8768	5
1028816	predicted	4.46136586508188	2.26192008587066	inhibitor	molregno	1028816	CCn1c(S)nnc1c2cccc(Br)c2	5388	10
794933	actual	5.187	2.00043451177402	inhibitor	molregno	794933	CCn1c(S)nnc1c2ccc(Cl)cc2	5062	10
165586	predicted	4.51103033932155	2.62389583735098	inhibitor	molregno	165586	C\N=C(/S)\n1nc(nc1N)c2ccc(Cl)cc2	108	2
168216	predicted	5.3875	2.62389583735098	inhibitor	molregno	168216	C\N=C(/S)\n1nc(nc1N)c2cccc(Cl)c2	108	2
756599	predicted	4.94307646091471	2.77633819993382	inhibitor	molregno	756599	Cc1c(Cl)cccc1N=C(S)Nn2cnnc2	5212	11
1006771	actual	3	5.06963592814139	enhancer	molregno	1006771	Nc1cnn(Cc2ccccc2F)c1	6297	19
113565	predicted	3.0396805470815	5.45446607952723	enhancer	molregno	113565	C[n+]1ccc2ccccc2c1	1801	2
113595	predicted	3.11847774854187	5.83068568294591	enhancer	molregno	113595	C[n+]1cccc2ccccc12	1801	3
946175	predicted	3.14024976610664	5.27298211432689	enhancer	drug	NICOTYRINE	Cn1cccc1c2cccnc2	6489	6
823560	predicted	3.00663233347787	5.87735144541469	enhancer	molregno	823560	Cc1ccc2cc(N)ccc2n1	309	7
957077	actual	3	8.99995656838041	enhancer	molregno	957077	Cc1ccc2cccnc2c1N	30	4
993016	actual	3	5.65854134728041	enhancer	molregno	993016	Cc1ccc2ncccc2c1N	30	4
1097994	actual	3	8.99995656838041	enhancer	molregno	1097994	Cc1ccc2cccc(N)c2n1	7401	3
37708	predicted	3.05290739610867	5.11649339057366	enhancer	molregno	37708	Cc1c(N)ccc2cnccc12	30	2
794151	actual	5.275	2.00043451177402	inhibitor	molregno	794151	[O-][N+](=O)c1ccc(CSC2=NCCS2)cc1	5911	4
1624143	predicted	4.328	3.23883345205198	inhibitor	molregno	1624143	[O-][N+](=O)c1ccc(NC(=O)C2CC2)cc1	5722	2
8665	predicted	4.30631686417884	3.05623334601719	inhibitor	molregno	8665	CC1=CC(=O)Oc2cc(OS(=O)(=O)N)c(OS(=O)(=O)N)cc12	2051	2
108832	predicted	4.93469306307557	3.47111964115548	inhibitor	molregno	108832	Cc1sc(nc1O)c2ccc(N)cc2	484	2
764715	predicted	5.71275	2.93294459672996	inhibitor	molregno	764715	CSc1nc(O)c2c3CCCc3sc2n1	6424	5
519568	predicted	4.4955	3.37914622448159	inhibitor	molregno	519568	Nc1ccc(cc1N)c2cccs2	3756	2
28005	predicted	4.97768682616653	3.27128154959789	inhibitor	molregno	28005	Nc1ncc(c(N)n1)c2ccccc2	1767	3
2061699	predicted	4.43743691142719	3.70825281899173	inhibitor	molregno	2061699	O=C(N\N=C\c1ccc[nH]1)c2ccc[nH]2	4931	3
1169285	predicted	4.45366607696505	2.87094524017791	inhibitor	molregno	1169285	CNc1ncc([nH]1)c2ccc(cc2)[N+](=O)[O-]	7564	2
105933	predicted	3	5.11811747579895	enhancer	molregno	105933	CN1C(=O)N(CC#C)c2ncn(C)c2C1=O	362	2
1116065	predicted	3.09873362647031	5.50019554007722	enhancer	molregno	1116065	Cc1cnc(O)nc1SCC(=O)Nc2nccs2	7368	2
1204260	predicted	3.1779837453751	5.14858113559348	enhancer	molregno	1204260	Cc1onc(NC(=O)CSc2ccnc(O)n2)c1	6883	2
1311509	predicted	3.02709215296265	5.60126666439569	enhancer	molregno	1311509	CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(=O)C	8207	55
1311509	predicted	3.02709215296265	5.60126666439569	enhancer	molregno	1311509	CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(=O)C	8207	55
1311509	predicted	3.02709215296265	5.60126666439569	enhancer	molregno	1311509	CC(=O)C(=[N+]=[N-])C(=O)OCCOC(=O)C(=[N+]=[N-])C(=O)C	8207	55
685508	predicted	5.00161599225988	3.07401935181091	inhibitor	molregno	685508	Nc1nc(N)c2CCc3sccc3c2n1	4473	2
735047	actual	5.305	2.00043451177402	inhibitor	molregno	735047	Cn1c(S)nnc1CNS(=O)(=O)c2ccc(Br)cc2	6911	5
799380	actual	5.326	2.00043451177402	inhibitor	molregno	799380	COc1ccc(Br)cc1CNn2cnnc2S	6380	6
1679602	actual	3	5.15806815492241	enhancer	molregno	1679602	Cl.Cc1nnc(N\N=C\c2ccc(Br)cc2)n1N	5020	15
1285594	predicted	3.00177607144163	5.21276243049469	enhancer	molregno	1285594	Cc1ccc(OCC2CO2)c(Br)c1	8106	2
952425	actual	3	5.54967192186827	enhancer	molregno	952425	Fc1ccc(cc1Cl)S(=O)(=O)N2CCCC2	66	2
80879	predicted	3.09956845584003	6.02329098700803	enhancer	molregno	80879	[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N2CCCC2	66	2
604226	predicted	4.77525	3.33373379466333	inhibitor	molregno	604226	Nc1cccc(Cn2ccnc2)c1	4240	3
604221	predicted	4.77525	3.3090014432583	inhibitor	molregno	604221	Nc1ccc(Cn2ccnc2)cc1	3168	3
1057926	predicted	3.02224796817189	5.06953364184746	enhancer	molregno	1057926	NCc1ccc2c(N)nccc2c1	7095	2
676360	predicted	4.31868022272109	3.40255625325553	inhibitor	molregno	676360	Cl.NC1Cc2cccc3nc(O)n(C1)c23	588	3
915461	actual	7.399	2.00043451177402	inhibitor	molregno	915461	Br.[O-][N+](=O)c1ccc(CSC2=NCCN2)cc1	5911	7
915461	actual	7.399	2.00043451177402	inhibitor	molregno	915461	Br.[O-][N+](=O)c1ccc(CSC2=NCCN2)cc1	5911	7
1032485	predicted	7.96	2.00043451177402	inhibitor	molregno	1032485	COc1ccc(cc1OC)c2n[nH]c(S)n2	5542	14
51133	predicted	4.45495532420874	2.6721157053654	inhibitor	molregno	51133	NNC(=O)CC1Sc2ccccc2NC1=O	299	2
426321	predicted	4.48656560757101	4.47059861092876	inhibitor	molregno	426321	CCS(=O)(=O)CCSc1nnc(s1)c2ccc(s2)[N+](=O)[O-]	2617	2
2052532	predicted	3.04360602492206	5.07279359553274	enhancer	molregno	2052532	COc1nc(nc(OC)c1O)N2C(=O)CCC2=O	11358	2
426322	predicted	4.42867219819844	4.57246894478302	both	molregno	426322	CCS(=O)(=O)CCSc1nnc(s1)c2oc(cc2)[N+](=O)[O-]	2617	2
865142	actual	3	8.99995656838041	enhancer	molregno	865142	CC(C)C(=O)Nc1cccc2nsnc12	6584	9
742964	actual	3	5.34748739690298	enhancer	molregno	742964	Cc1csc(NC(=O)CSc2nc(C)cs2)n1	4943	4
883419	actual	3	8.99995656838041	enhancer	molregno	883419	Cc1ccccc1CSc2nsc(N)n2	6067	10
830965	predicted	7.359	2.00043451177402	inhibitor	molregno	830965	Sc1n[nH]c(n1)c2csc3CCCCc23	5183	15
56013	predicted	4.40255948088324	3.24665755064681	inhibitor	molregno	56013	Sc1nnc(NCCc2ccccc2)s1	832	14
1367948	predicted	4.49225	3.26637450511112	inhibitor	molregno	1367948	OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)n2c(N=[N+]=[N-])nc3c(O)ncnc23	967	2
1368285	predicted	4.49225	3.26637450511112	inhibitor	molregno	1368285	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(N=[N+]=[N-])nc3c(O)ncnc23	967	2
736796	actual	3	5.0871501757189	enhancer	molregno	736796	COc1cc(OC)c(cc1OC)C#N	6722	2
2012756	predicted	3.04921199419491	5.21695763801641	enhancer	molregno	2012756	CCOc1ccc2OCOc2c1CN=O	11117	2
1577741	predicted	5.2504738380456	2.95122587171896	inhibitor	molregno	1577741	COc1ccc(\C=C\C(=S)N)cc1	9316	3
1678429	predicted	4.58219391952361	3.48467034107687	inhibitor	molregno	1678429	CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl	9538	2
2090134	predicted	5.20049187268755	3.92687208313916	inhibitor	molregno	2090134	Brc1ccc(cc1)N=NN2CCOCC2	11599	3
1363874	predicted	3.1779837453751	4.98993149970933	enhancer	molregno	1363874	Nc1nc(Cl)nc2c1ncn2[C@@H]3S[C@H](CO)[C@@H](O)[C@H]3O	67	4
201376	predicted	3.24722577745264	5.6740065148397	enhancer	molregno	201376	CCOC(=O)c1cnc(nc1C(F)(F)F)N(C)C	836	2
1322128	predicted	3.03083404166767	5.29386734329666	enhancer	molregno	1322128	[O-][N+](=O)C(F)(CN(COCN(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	8394	23
605617	predicted	4.51382952948013	2.5021835942948	inhibitor	molregno	605617	Nc1ncnc2c1ncn2C3O[C@H](CI)[C@@H](O)[C@H]3O	67	6
290161	predicted	3	5.0628969057572	enhancer	molregno	290161	NCCc1ccc2NC(=O)Cc2c1	1444	2
2214	predicted	4.44831485813971	2.56667801385828	inhibitor	drug	SEROTONIN	NCCc1c[nH]c2ccc(O)cc12	117	48
21373	predicted	4.448	2.5787594372305	inhibitor	molregno	21373	NCCc1c[nH]c2cc(O)ccc12	117	6
22005	predicted	4.65397718523608	2.5787594372305	inhibitor	molregno	22005	NCCc1c[nH]c2cccc(O)c12	117	6
947835	actual	3	5.2498774732166	enhancer	molregno	947835	COC(=O)c1cc2c(ccn2C)n1C	5081	2
36310	predicted	4.50823834864901	2.42311279373733	inhibitor	molregno	36310	NCCc1c[nH]c2c(O)cc(O)cc12	117	2
545096	predicted	4.39077927972092	3.87311503188824	inhibitor	molregno	545096	I.CCSC(=N)Nc1cccc(c1)C(=O)O	2186	4
509800	predicted	4.36753953875141	2.41181653193808	inhibitor	molregno	509800	CCSC(=N)Nc1cccc(c1)C(=O)O	2186	2
270908	predicted	3.04540317618564	5.64141951630355	enhancer	molregno	270908	CCS(=O)(=O)c1nc2cc(C)ccc2[nH]1	1296	2
1005785	actual	3	5.15806815492241	enhancer	molregno	1005785	[O-][N+](=O)c1ccc(s1)C(=O)NCC2CCCO2	5789	6
777878	actual	3	5.03476210625921	enhancer	molregno	777878	[O-][N+](=O)c1oc(cc1)C(=O)NCC2CCCO2	5789	12
1122843	predicted	4.349	3.79174483939561	inhibitor	molregno	1122843	Cc1csc(C)c1Cc2c[nH]cn2.OC(=O)\C=C\C(=O)O	2064	3
1060170	predicted	3	5.11692222590915	enhancer	molregno	1060170	C1CN(CCO1)c2ccnc3[nH]ncc23	7110	4
832494	actual	5.652	2.00043451177402	inhibitor	molregno	832494	COc1cccc(CNn2cnnc2)c1O	6422	4
807366	predicted	5.418	2.00043451177402	inhibitor	molregno	807366	NNC(=O)CCc1nc2cc(O)ccc2[nH]1	5513	5
1299769	predicted	3.82275	5.51480044218737	enhancer	molregno	1299769	Nc1ncnc2c(nsc12)C3OC(CO)C(O)C3O	5710	61
762834	predicted	3.82275	5.30477189404139	enhancer	molregno	762834	Nc1ncnc2c(nsc12)[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O	5710	2
997050	predicted	4.51541078018856	3.17385588930201	inhibitor	molregno	997050	CSc1nc2nc3CCCCc3c(O)n2n1	4732	5
974701	actual	3	5.14017870316504	enhancer	molregno	974701	COCCN=C(S)Nc1ccc2nsnc2c1	5568	8
1060172	predicted	3.474	5.17357147586894	enhancer	molregno	1060172	Nc1ncnc2nc(ncc12)N3CCOCC3	1294	4
238605	predicted	3.18538678591603	5.06057629665481	enhancer	molregno	238605	Nc1ncnc2c1nnn2C(CC(CO)C=O)C=O	672	4
1444861	predicted	4.4645	3.58143684801492	inhibitor	molregno	1444861	Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO[N+](=O)[O-])[C@@H](O)[C@H]3O	67	7
397677	predicted	4.53437035671899	4.30532066937266	inhibitor	molregno	397677	Nc1ncnc2c1ncn2[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O	67	3
605892	predicted	4.4645	4.86309997461002	both	molregno	605892	Nc1ncnc2c1ncn2C3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O	67	2
1755493	predicted	4.53588678162878	3.33735177246149	inhibitor	molregno	1755493	CC(O)C(=O)SCc1ccccc1	9770	2
1949492	predicted	4.02525	5.1500691591877	enhancer	molregno	1949492	Nc1nc(Br)nc2c1ncn2[C@@H]3O[C@H](COS(=O)(=O)N)[C@@H](O)[C@H]3O	67	2
201457	predicted	3.06523806192544	5.30967063188317	enhancer	molregno	201457	NCC(=O)NCC(=O)Nc1c(Cl)c(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N	2199	4
952725	predicted	4.28402316844329	3.29994080282672	inhibitor	molregno	952725	Nc1ccc(N2CCOCC2)c(Cl)c1	1151	8
553107	predicted	4.29010986713979	3.01045690780674	inhibitor	molregno	553107	Cl.CN(N)CC(=C)c1ccc(F)cc1	2639	2
549363	predicted	4.681	2.58024013865977	inhibitor	molregno	549363	Cl.CNNCC(=C)c1ccc(F)cc1	2640	2
1318835	predicted	5.0505	4.35143054187034	inhibitor	molregno	1318835	Nc1nc(I)nc2c1ncn2C3OC(COS(=O)(=O)N)C(O)C3O	67	60
895150	predicted	4.30511607142857	3.29038018787707	inhibitor	molregno	895150	Cl.CCn1c(C)nc2cc(N)ccc12	5550	7
517081	predicted	3	5.69091563248833	enhancer	molregno	517081	C1C2CN(CC1N2)c3cccnc3	2790	3
386265	predicted	3	5.60610502881374	enhancer	molregno	386265	C1NC2CC1N(C2)c3cccnc3	2933	4
268823	predicted	3.02182641604214	5.07286841921418	enhancer	molregno	268823	NC1=NCC(CN1)c2ccccc2	1420	2
268823	predicted	3.02182641604214	5.07286841921418	enhancer	molregno	268823	NC1=NCC(CN1)c2ccccc2	1420	2
725381	actual	4.474	2.00043451177402	inhibitor	molregno	725381	CCCCn1c(S)nnc1c2occc2	4828	15
179736	predicted	5.20443369300393	3.27799050285722	inhibitor	molregno	179736	O=S1(=O)N=C(NN2CCOCC2)Nc3ccncc13	304	2
953046	predicted	3.19375952136211	6.86126564369355	enhancer	molregno	953046	Cc1c(c(nn1CC(=O)N2CCOCC2)[N+](=O)[O-])[N+](=O)[O-]	7245	3
1077182	predicted	3.9033801379549	4.99875442028363	enhancer	drug	8-HYDROXYGUANOSINE	NC1=Nc2c(nc(O)n2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1	364	2
253102	predicted	5.03030471178605	3.27718457324485	inhibitor	molregno	253102	Cc1cc(c[nH]1)c2nc(N=C(N)N)sc2C	1301	4
345873	predicted	3.82275	5.60464077911529	enhancer	molregno	345873	NNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	97	2
250658	predicted	4.60850884403835	3.51927937043263	inhibitor	drug	VARACIN	COc1cc(CCN)c2SSSSSc2c1OC	1703	2
1565038	predicted	4.47785978429427	3.35290677640911	inhibitor	molregno	1565038	[O-][S+](CCCCN=C=S)Cc1cccs1	9236	6
1086096	predicted	4.3468539115043	3.09908072900805	inhibitor	molregno	1086096	Cc1nn(CCc2nnc(S)n2C)c(C)c1Br	7233	4
202238	predicted	3.19684797677964	5.98491245204531	enhancer	molregno	202238	CN(CC(=O)Nc1c(Cl)c(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N)C(=N)N	2226	4
549340	predicted	3	5.25040754934189	enhancer	molregno	549340	Cl.OCC1CCCN(C1)c2nc(O)nc(O)c2Cl	2625	2
1486644	predicted	4.34526759528645	3.83544934578494	inhibitor	molregno	1486644	COC1(CN\C(=N/[N+](=O)[O-])\N(Cc2cnc(Cl)s2)C1)OC	8947	2
201456	predicted	3.09294062707545	5.40554400836649	enhancer	molregno	201456	NCC(=O)NCC(=O)Nc1cc(Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N	2199	4
456824	predicted	4.3575	2.48735190183213	inhibitor	molregno	456824	Br.C[C@H](NC(=N)C)c1ccccc1	3541	2
553147	predicted	4.67	3.09175757893126	inhibitor	molregno	553147	Cl.Cc1ccccc1C(=C)CNN	2638	3
498584	predicted	5.35846017414851	2.92812258256577	inhibitor	molregno	498584	CC(=Cc1cc(C)cc(N)n1)C	3580	2
166158	predicted	4.33425	3.18669775995622	inhibitor	molregno	166158	CC(C)c1ccc(N\C=N\O)cc1	1472	3
1973465	predicted	3.07986569391	5.50019554007722	enhancer	molregno	1973465	NCC1CCC(O1)c2cccnc2	10890	2
509729	predicted	4.54610013392567	2.93192302801162	inhibitor	molregno	509729	CCSC(=N)Nc1ccccc1OC	2236	2
988230	actual	5.737	2.00043451177402	inhibitor	molregno	988230	O=C(NC1CCCC1)Nc2cccs2	5402	9
2056785	predicted	4.44390735876377	3.22759317127893	inhibitor	molregno	2056785	CSc1sc(NC(=O)C=C(C)C)nc1C	7971	3
629843	predicted	4.50627429436387	2.94761003061863	inhibitor	molregno	629843	NC(=S)NCCCc1ccccc1	4352	3
590446	predicted	3.02845488772663	5.26651403937699	enhancer	molregno	590446	CC(C)Cc1nccc2nc(N)[nH]c12	4173	2
1501343	predicted	3	5.36891384897922	enhancer	molregno	1501343	O=C1CNCC(=O)N1CCCn2ccnc2	9035	4
605119	predicted	3.15368584219924	5.5237030731897	enhancer	molregno	605119	C[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(nc(N)nc23)[S+](N)[O-]	67	2
403884	predicted	4.20181	5.68113485966041	enhancer	molregno	403884	NC1=Nc2c(ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)\C(=N/O)\N1	364	5
604855	predicted	3.14460339933358	6.19670422954046	enhancer	molregno	604855	C[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(nc(N)nc23)S(=O)(=O)N	67	2
120976	predicted	4.48129842094147	2.60459150709024	inhibitor	molregno	120976	C\N=C(/S)\N\N=C(/S)\N\N=C(/C)\c1ccccn1	1545	4
1964811	predicted	4.28371968632009	2.75797983564167	inhibitor	molregno	1964811	C[C@H](O)CCc1ccc(O)cc1O	10837	2
1964813	predicted	4.28371968632009	2.75797983564167	inhibitor	molregno	1964813	C[C@@H](O)CCc1ccc(O)cc1O	10837	2
1364734	predicted	5.2885	3.60090987592758	inhibitor	molregno	1364734	Cl.CC(C)c1ccc(C)cc1N	7532	3
327450	predicted	3	6.07792961938426	enhancer	molregno	327450	CN1CCCC1c2cnccc2N	2531	3
607466	predicted	3.82836244057906	5.33813463738618	enhancer	molregno	607466	NNc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	67	4
641354	predicted	4.35772961017217	3.31707270171494	inhibitor	molregno	641354	NC(CS)COCc1ccccc1	202	2
876042	actual	5.169	2.00043451177402	inhibitor	molregno	876042	CCN(CC)c1ccc(N)cc1	4661	32
92994	predicted	4.70121017414851	3.10103149518056	inhibitor	molregno	92994	CCCCc1cc(C)cc(N)n1	640	4
700648	predicted	4.62675	2.00043451177402	inhibitor	molregno	700648	CC(CN(C)N)c1ccccc1	4523	2
216171	predicted	3	5.04709120191117	enhancer	molregno	216171	O=C1CC2(CN1)CN3CCC2CC3	1962	2
2095905	predicted	3.28868560572018	5.09185780712315	enhancer	molregno	2095905	CCCCCCSc1nc(O)cc(O)n1	11682	2
951606	predicted	3	5.24864927736155	enhancer	molregno	951606	N[C@@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O	1356	12
263787	predicted	3	5.24613885134562	enhancer	molregno	263787	N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O	1356	15
1704781	predicted	4.9955	2.88998998537071	inhibitor	molregno	1704781	Cl.Cl.NC(=N)NCc1ccc(CNC(=N)N)cc1	3052	2
191762	predicted	4.9955	3.42333213744933	inhibitor	molregno	191762	Cl.Cl.NC(=N)NCc1cccc(CNC(=N)N)c1	843	8
1967697	predicted	3.00762624842678	5.04401150944378	enhancer	molregno	1967697	CCCNc1nc2nonc2nc1NCCC	10865	2
12848	predicted	3.06171322357829	5.52734726397837	enhancer	molregno	12848	NS(=O)(=O)c1nnc(NC(=O)CCNSC(=S)N2CCOCC2)s1	1907	4
255863	predicted	4.32682053280684	3.05154347879129	inhibitor	molregno	255863	CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)OP(=O)(O)O)CP(=O)(O)O	854	2
1958002	predicted	3.2125745935592	5.22331900697227	enhancer	molregno	1958002	OP(=O)(O)CCN(CCn1cnc2C(=O)NC=Nc12)CP(=O)(O)O	8752	2
420746	predicted	3.93907232390519	5.45153049122302	enhancer	molregno	420746	NNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1\C(=N\N)\N	364	2
1573898	predicted	3	5.06527217420518	enhancer	molregno	1573898	CNC(=O)C1C[C@H]2CNC[C@H](C2)C1	9279	3
608930	predicted	3	5.23786581748956	enhancer	molregno	608930	CN1CCC[C@H]1CN2CCCC2=O	1835	12
919144	actual	5.555	2.00043451177402	inhibitor	molregno	919144	Cn1c(S)nnc1CCNC(=O)OC(C)(C)C	6496	8
1205560	predicted	3.20282942087381	5.70895592343894	enhancer	molregno	1205560	CS\C(=N\OC(=O)N(C)SN(C)C(=O)O\N=C(/C)\SC)\C	7746	3
1475517	predicted	3.18415228982989	5.70895592343894	enhancer	drug	THIODICARB	CS\C(=N/OC(=O)N(C)SN(C)C(=O)O\N=C(/C)\SC)\C	7746	5
882465	predicted	4.49701924671455	3.22324576419961	inhibitor	molregno	882465	CCCCCCCCc1n[nH]c(S)n1	6337	12
1493017	predicted	4.4138239440141	3.82759366604439	inhibitor	molregno	1493017	CCOP(=O)(SC(C)CC)N1CC(OC1=O)S(=O)(=O)C	9010	3
1487725	predicted	3.76377042113057	5.04856870693963	enhancer	molregno	1487725	CNC(=O)SCC(CSC(=O)NC)CN(C)C	8958	6
163284	predicted	3.33102113916254	5.31541772717509	enhancer	molregno	163284	NCC[C@H](NC(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-])C(=O)O	812	2
163714	predicted	3.0853646631799	5.23943104129525	enhancer	molregno	163714	NCCN(CC(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-]	822	3
67830	predicted	3.31093533606139	5.11619885925374	enhancer	molregno	67830	NCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-])C(=O)N	650	5
83753	predicted	4.65413863320239	3.55618485252035	inhibitor	molregno	83753	CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O	307	12
1295449	predicted	3.01812271915105	5.98491245204531	enhancer	molregno	1295449	[O-][N+](=O)c1cc2C(=O)c3sc(cc3C(=O)c2s1)[N+](=O)[O-]	8359	7
1316482	predicted	3.12566267154669	5.98491245204531	enhancer	molregno	1316482	[O-][N+](=O)c1cc2C(=O)c3scc(c3C(=O)c2s1)[N+](=O)[O-]	8359	42
1581257	predicted	4.65346968632008	2.9439331486396	inhibitor	drug	NAMOLINE	[O-][N+](=O)c1ccc2OC(=C(Cl)C(=O)c2c1)C(F)(F)F	9460	2
548215	predicted	5.32297863454832	3.43907805340279	inhibitor	molregno	548215	Cl.Oc1c2cc(F)ccc2nc3sc(Cl)nc13	1026	4
1464064	predicted	3.16312815077426	6.72275931223393	enhancer	molregno	1464064	[O-][N+](=O)c1cc(cs1)c2cc(F)c(cc2[N+](=O)[O-])[N+](=O)[O-]	8876	6
1464072	predicted	3.16312815077426	5.34535755025218	enhancer	molregno	1464072	[O-][N+](=O)c1cc(c(cc1F)c2ccsc2[N+](=O)[O-])[N+](=O)[O-]	8876	6
403256	predicted	5.5665	3.19793403287797	inhibitor	molregno	403256	O=C1C(=O)c2sccc2c3ccsc13	3048	2
1576841	predicted	4.47387624842678	2.86346987633405	inhibitor	molregno	1576841	Clc1ccc(cc1Cl)c2nc3NC(=S)NC(=O)n3n2	9275	2
539949	predicted	4.8825910570289	3.20604573566153	inhibitor	molregno	539949	Clc1ccc2nc(NC(=O)c3csnn3)sc2c1	1181	3
1678816	predicted	5.10391306331137	2.96570419457131	inhibitor	molregno	1678816	Oc1c(Br)cc(Br)cc1\C=N\c2nccs2	6781	18
117485	predicted	4.70218123894793	2.94242347792018	inhibitor	molregno	117485	Oc1ccc(nn1)S(=O)(=O)c2ccc(Br)cc2F	266	3
827926	predicted	4.53919387127786	2.51369738205167	inhibitor	molregno	827926	Sc1[nH]cnc2c3cc(Cl)ccc3nc12	6982	12
1571048	predicted	5.203	4.01305037957217	inhibitor	molregno	1571048	ONC(=O)c1cc2cccc(c2s1)C(F)(F)F	9259	12
985726	actual	3	5	enhancer	molregno	985726	ONc1cccnc1n2nc(cc2C(F)(F)F)C(F)(F)F	4728	12
515117	predicted	4.50811596949922	2.58101989067647	inhibitor	molregno	515117	NN1C(=S)S\C(=C/c2cc(I)c(O)c(I)c2)\C1=O	3529	3
385417	predicted	4.28524947203544	2.21553599768317	inhibitor	molregno	385417	Oc1nsc(Nc2ccc(I)cc2)c1C#N	377	2
917131	actual	5.387	2.00043451177402	inhibitor	molregno	917131	[O-]c1on[n+](c1)c2ccc(cc2)[n+]3cc([O-])on3	1174	14
1013316	predicted	3.26950373792664	5.04943080876412	enhancer	molregno	1013316	[O-][N+](=O)c1ccc(C(=O)Nc2nccs2)c(c1)[N+](=O)[O-]	6392	10
1262025	predicted	5.06075	3.66615350991363	inhibitor	molregno	1262025	Cc1csc2c1sc3cc(sc23)C(=O)O	7937	2
916793	actual	3	8.99995656838041	enhancer	molregno	916793	O=C1C2OC2C(=O)c3ccccc13	4888	10
598431	predicted	4.858	2.64635296798165	inhibitor	molregno	598431	Oc1c(Br)cc(Br)cc1\C=N\NC2=NC(=O)CS2	4255	4
1302355	predicted	4.52478867192686	3.22122964131529	inhibitor	molregno	1302355	Sc1nnc(\C=C\c2ccc(Cl)c(Cl)c2)[nH]1	8100	5
489899	actual	5.36	2.00043451177402	inhibitor	molregno	489899	ClCc1csc(n1)c2ccc(Cl)cc2	2172	6
1740832	predicted	4.33425	3.65057236415683	inhibitor	molregno	1740832	CC(C)S(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl	9707	2
835	predicted	3	5.11478477214293	enhancer	molregno	835	NC(=O)c1cc(nnc1Cl)c2ccncc2	1331	2
815327	actual	6.072	2.00043451177402	inhibitor	molregno	815327	[O-][N+](=O)c1cccc(NC(=O)c2[nH]ncc2Cl)c1	5184	14
260796	predicted	3.19684797677964	7.52182475271809	enhancer	molregno	260796	CC(=O)OC1N(C(=O)c2cc(Cl)ccc2N1[N+](=O)[O-])[N+](=O)[O-]	1140	2
102320	predicted	4.8471806758648	3.04533127200154	inhibitor	molregno	102320	CN1C(=O)c2ccc(Cl)cc2n3c(S)nnc13	1689	2
1137359	predicted	4.50433201953293	2.7563106977302	inhibitor	molregno	1137359	CCOC(=O)c1c(F)c(F)c(F)c2c(O)n[nH]c12	5884	2
856293	predicted	4.31588847114919	2.39029955507275	inhibitor	molregno	856293	NC(=S)NNC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	6996	5
922036	predicted	6.522	2.00043451177402	inhibitor	molregno	922036	Fc1ccc(cc1)c2ccnc(S)n2	6253	11
1031634	actual	3	5.0871501757189	enhancer	molregno	1031634	N#CCc1cnc2ccccc2n1	4755	7
313809	actual	3	5	enhancer	molregno	313809	[O-][N+](=O)c1oc(cc1)C(=O)Nc2cccnc2	2437	12
734237	actual	3	5.36797678529459	enhancer	molregno	734237	CN1C(=O)NC(=O)\C(=C\c2oc(cc2)[N+](=O)[O-])\C1=O	4864	35
841000	predicted	4.59890647598265	3.7350587951266	inhibitor	molregno	841000	CSc1nc(O)c(C#N)c(n1)c2cccs2	5479	11
942651	predicted	5.75	2.00043451177402	inhibitor	molregno	942651	Oc1ccc(\C=C/2\SC(=O)NC2=O)c(O)c1	5215	32
1216014	predicted	5.17133844384733	3.53558701194212	inhibitor	molregno	1216014	Nc1nc(N)c(Br)c(Nc2ccc(Cl)c(Cl)c2)n1	4600	4
403453	predicted	4.45525	3.14003995022224	inhibitor	molregno	403453	Brc1cccc(\C=N\NC(=O)NC2=NNC(=S)S2)c1	3036	2
403454	predicted	4.45525	3.14003995022224	inhibitor	molregno	403454	Brc1ccc(\C=N\NC(=O)NC2=NNC(=S)S2)cc1	3036	3
747252	actual	5.726	2.00043451177402	inhibitor	molregno	747252	CN1SC(=NC1=O)NC(=O)c2ccc(Cl)cc2	5671	11
1688535	predicted	5.07871510698219	3.23805979484729	inhibitor	molregno	1688535	COC(=O)\N=C\1/[CH-][N+](=NO1)c2ccc(Cl)cc2	5733	7
2083276	predicted	4.48050066962833	2.93331383643178	inhibitor	molregno	2083276	CCOC(=O)c1nc2cc(Cl)ccc2s1	11543	3
473936	predicted	4.68375	2.86947718679606	inhibitor	molregno	473936	NC(=O)c1cccc2cccnc12	3655	2
1698120	predicted	4.55420549708373	4.10510061658286	inhibitor	molregno	1698120	O\N=C\c1ccc2ccccc2n1	5915	7
616347	predicted	3.06996017414851	4.99424666328199	enhancer	molregno	616347	[O-][N+](=O)c1ccc(cc1)N2C(=O)CCC2=O	4267	2
816183	actual	4.524	2.00043451177402	inhibitor	molregno	816183	Sc1oc(\C=C\c2ccccc2)nn1	5544	7
58611	predicted	4.48728280781317	2.60255248632736	inhibitor	molregno	58611	I.Nc1nc2c(Cc3ccccc23)s1	1171	2
2093282	predicted	4.34445066962833	2.95886489872589	inhibitor	molregno	2093282	Cn1cc(SC#N)c2ccccc12	11663	3
1947226	predicted	3.10614805086087	6.5699652953539	enhancer	molregno	1947226	S=C=NCCc1ccc(cc1)N=C=S	10749	2
835914	actual	3	5.03476210625921	enhancer	molregno	835914	[O-][N+](=O)c1ncn(CC(=O)c2ccccc2)n1	7069	3
932962	actual	5.076	2.00043451177402	inhibitor	molregno	932962	Cn1cnc(c1Sc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]	4960	16
1064895	predicted	3.02263506982972	5.40754054855337	enhancer	molregno	1064895	CS\C(=N/C(=O)c1oncc1)\NC(=O)c2oncc2	6308	2
1577562	predicted	4.5505700580495	2.86357946412273	inhibitor	molregno	1577562	CSc1oc(nn1)c2ccc3[nH]cnc3c2	3632	2
403457	predicted	4.42661683129757	2.61290790336345	inhibitor	molregno	403457	[O-][N+](=O)c1ccccc1\C=N\NC(=O)NC2=NNC(=S)S2	3035	2
567316	predicted	3.04820615884772	5.28078408768969	enhancer	molregno	567316	Cc1oc2cc(OS(=O)(=O)O)c(OS(=O)(=O)O)cc2c1C(=O)O	3865	3
558862	predicted	3.13032570893327	4.99557735093575	enhancer	molregno	558862	CC(=O)c1oc2ccccc2c1	3880	2
340691	predicted	3.119	5.12042094292127	enhancer	molregno	340691	Oc1ccc2ccccc2c1O	1536	9
110840	predicted	5.356	2.00043451177402	inhibitor	drug	SCOPOLETIN	COc1cc2C=CC(=O)Oc2cc1O	2275	52
1577875	predicted	3.0850314883952	5.09534293766746	enhancer	molregno	1577875	Brc1ccc(cc1)C(=O)OC2CSSC2	9309	4
405701	predicted	4.581	2.9768792611901	inhibitor	molregno	405701	OC(=O)C1CSC(N1)c2ccc(Cl)cc2Cl	3050	2
405701	predicted	4.581	2.9768792611901	inhibitor	molregno	405701	OC(=O)C1CSC(N1)c2ccc(Cl)cc2Cl	3050	2
405702	predicted	4.581	2.86177137775823	inhibitor	molregno	405702	OC(=O)C1CSC(N1)c2ccc(Cl)c(Cl)c2	3050	2
405702	predicted	4.581	2.86177137775823	inhibitor	molregno	405702	OC(=O)C1CSC(N1)c2ccc(Cl)c(Cl)c2	3050	2
1004973	predicted	5.694	2.00043451177402	inhibitor	molregno	1004973	CSc1nc(c[nH]1)c2ccc(Cl)cc2	5295	15
2017926	predicted	4.62616026640342	2.71804274434171	inhibitor	molregno	2017926	NC1=N[C@H](CO1)c2cccc(c2)C(F)(F)F	11253	2
2013217	predicted	4.62616026640342	3.40546474809406	inhibitor	molregno	2013217	NC1=NC(CO1)c2ccccc2C(F)(F)F	11253	2
2013269	predicted	4.62616026640342	3.40546474809406	inhibitor	molregno	2013269	NC1=N[C@H](CO1)c2ccccc2C(F)(F)F	11253	2
850370	actual	3	5.86530142610254	enhancer	molregno	850370	Nc1cc(OCC(F)(F)F)cc(OCC(F)(F)F)c1	6295	6
323678	predicted	3.32569399556746	5.01337516306778	enhancer	molregno	323678	Cc1nccc2ccccc12	2515	3
864637	actual	3	5.50060235056919	enhancer	molregno	864637	COc1cc(cc2sc(NC(=O)C)nc12)[N+](=O)[O-]	5804	5
340017	predicted	4.48200174365299	4.07765737797499	inhibitor	molregno	340017	COC(=O)CCSc1nnc(s1)c2ccc(s2)[N+](=O)[O-]	2617	2
340026	predicted	4.3894634019313	3.17051899362211	inhibitor	molregno	340026	COC(=O)CCSc1nnc(s1)c2oc(cc2)[N+](=O)[O-]	2617	2
326454	predicted	4.32182969400047	2.71959320530409	inhibitor	molregno	326454	CS(=O)(=O)O.NC(=N)NC(=O)c1cc2ccccc2s1	2526	2
715281	predicted	3.11016717836926	6.31929616358076	enhancer	molregno	715281	CC(=O)Nc1nnc(s1)c2ccccc2	4622	2
1678751	actual	3	5.03476210625921	enhancer	molregno	1678751	Cc1cc([nH]n1)C(=O)N\N=C\c2ccc(s2)[N+](=O)[O-]	4931	17
1147787	predicted	4.53668127113511	3.31490154059738	inhibitor	molregno	1147787	Cc1c(c(nn1C)c2cccs2)[N+](=NC#N)[O-]	7481	7
1147788	predicted	4.7891383216871	3.30156369908652	inhibitor	molregno	1147788	Cc1nn(C)c(c2cccs2)c1[N+](=NC#N)[O-]	7482	4
1035069	predicted	3.63158188520314	5.05971187749819	enhancer	molregno	1035069	Cc1nc2ccccc2cc1O	5440	8
372028	predicted	3.05174320916836	6.29344304830606	enhancer	molregno	372028	Nc1cccc(c1)c2cocc2	2841	4
372029	predicted	3.05644713727458	6.29344304830606	enhancer	molregno	372029	Nc1ccc(cc1)c2cocc2	2840	4
793894	predicted	5.88	2.00043451177402	inhibitor	molregno	793894	CC1=CC(=O)Oc2c(N)c(O)ccc12	634	10
964706	actual	3	5.15806815492241	enhancer	molregno	964706	CC(Sc1oc2ccccc2n1)C(=O)O	5687	5
111000	predicted	3	5.0957893341231	enhancer	molregno	111000	NS(=O)(=O)Oc1ccc2ccccc2c1	1749	4
1565489	predicted	5.72140739610867	3.58653464673365	inhibitor	molregno	1565489	C=CCN1Sc2ccccc2C1=O	4016	2
573500	predicted	4.33425	3.31196194172903	inhibitor	molregno	573500	Cc1ccc(cc1)N2SC=CC2=O	3545	2
455882	predicted	4.33425	2.41705451232727	inhibitor	molregno	455882	CC1=CSN(C1=O)c2ccccc2	3546	2
573414	actual	8.337	2.00043451177402	inhibitor	molregno	573414	O=C1C=CSN1Cc2ccccc2	4016	36
386811	predicted	3.32984363778022	5.07430539498389	enhancer	molregno	386811	CCSC(=S)SCC(=O)c1ccc(Cl)c(Cl)c1	2939	13
564826	predicted	4.354	3.28871247918587	inhibitor	molregno	564826	NC(=O)c1ccc([nH]1)c2cc(Cl)ccc2N	3796	2
887761	predicted	6.652	2.00043451177402	inhibitor	molregno	887761	Cc1ccc(NNC(=O)c2oncc2)cc1Cl	5082	13
971000	actual	5.942	2.00043451177402	inhibitor	molregno	971000	CSc1nc(O)c(Nc2cccc(Cl)c2)c(O)n1	7073	3
615544	predicted	4.62976366992215	3.06117152623831	inhibitor	molregno	615544	OC(=O)CCC(=O)Nc1n[nH]c2cc(Cl)ccc12	4261	4
925089	actual	5.622	2.00043451177402	inhibitor	molregno	925089	NNC(=O)c1sc(cc1N)c2ccc(Cl)cc2	5504	17
198030	predicted	4.38356163419732	3.23120038683446	inhibitor	molregno	198030	Nc1nc(N)c2c(Nc3cccc(Cl)c3)[nH]nc2n1	2094	8
427691	predicted	3.67469622807374	5.04325033912448	enhancer	molregno	427691	Cc1ccc2ccc(cc2n1)C(F)(F)P(=O)(O)O	706	3
852484	actual	4.978	2.00043451177402	inhibitor	molregno	852484	Cc1onc(c1)C(=O)NNc2ccc(F)cc2	6113	9
981050	predicted	5.244	2.00043451177402	inhibitor	molregno	981050	Cc1onc(c1)C(=O)NNc2ccccc2F	6113	10
926805	actual	5.654	2.00043451177402	inhibitor	molregno	926805	Cc1cc(Nc2[nH]nc(N)c2C#N)ccc1F	6382	4
1146590	predicted	4.82047718523608	3.02676029500207	inhibitor	molregno	1146590	Nc1cccc(c1)c2cccnc2	5936	2
1237331	actual	3	5.52476288915489	enhancer	molregno	1237331	Nc1cccnc1S(=O)(=O)c2ccccc2	7778	2
1036888	predicted	4.40704929696878	3.50767343777599	inhibitor	molregno	1036888	Oc1ccc(cc1O)c2cn3CCSc3n2	5302	55
907303	actual	5.633	2.00043451177402	inhibitor	molregno	907303	Oc1cc(O)nc(SCc2ccccc2)n1	1692	5
993575	actual	3	5.0871501757189	enhancer	molregno	993575	Cc1ccc(cc1)N2C(=O)CC(=O)NC2=O	6252	3
752628	actual	3	5.03476210625921	enhancer	molregno	752628	COc1cccc(c1)N2C(=O)CC(=O)NC2=O	6252	4
450765	predicted	4.63511987791395	2.88264073997869	inhibitor	molregno	450765	COC(=O)CSc1c(no[n+]1[O-])S(=O)(=O)c2ccccc2	3523	2
991521	actual	6.288	2.00043451177402	inhibitor	molregno	991521	Nc1ccc(NC(=O)c2cccs2)cc1	4843	7
1158543	predicted	3.13071968632009	5.04709470978811	enhancer	molregno	1158543	Cn1cc2c3ccccc3nc(N)c2n1	1817	4
923285	actual	5.043	2.00043451177402	inhibitor	molregno	923285	[O-][N+](=O)c1cccc(c1)c2nnc(S)n2CC=C	5388	15
853174	predicted	5.773	2.00043451177402	inhibitor	molregno	853174	[O-][N+](=O)c1ccccc1c2nnc(S)n2CC=C	5360	6
2075223	predicted	4.40925553501017	2.7493617230351	inhibitor	molregno	2075223	OC(=O)CSc1nnc(NC(=S)Nc2ccccc2)s1	8413	2
812344	actual	3	5.50060235056919	enhancer	molregno	812344	Cc1onc(NC(=O)COc2cccnc2[N+](=O)[O-])c1	6804	2
1577795	predicted	5.07275	3.55237232370764	inhibitor	molregno	1577795	CCCNC1=NC(=O)c2cc(cc(c2S1)[N+](=O)[O-])[N+](=O)[O-]	9314	2
985416	actual	6.146	2.00043451177402	inhibitor	molregno	985416	CNc1nnc(CSc2nc3ccccc3s2)s1	4980	17
830167	predicted	5.74	2.00043451177402	inhibitor	molregno	830167	Cn1c(S)nnc1CSc2nc3ccccc3s2	5672	10
403941	predicted	4.80228203769356	2.479621131516	inhibitor	molregno	403941	N(Nc1ncnc2[nH]cnc12)c3ccccc3	3017	2
1731843	predicted	4.02794431314425	6.20001664429643	enhancer	molregno	1731843	NC(=S)Nc1nn2C(=O)NC(=S)Nc2c1Cc3occc3	9648	2
1731844	predicted	4.44512815077426	3.38678251845538	inhibitor	molregno	1731844	NC(=S)Nc1nn2C(=O)NC(=S)Nc2c1Cc3cccs3	9648	2
201947	predicted	3.03443578115023	5.10814230590689	enhancer	molregno	201947	Cc1ccc2ccccc2c1O	1070	5
1792243	predicted	3.15494729561232	5.4872217744228	enhancer	molregno	1792243	COc1ccc2CC(=C)C(=O)c2c1	9957	3
486650	predicted	4.34589839997677	2.36206373707969	inhibitor	molregno	486650	CC(Br)C(=O)Nc1ccc(Br)c(c1)C(=O)NC(=O)N	3489	2
2080174	predicted	5.79175	2.66398000433099	inhibitor	molregno	2080174	COc1c(Br)c(C)nn1c2ccccc2	8757	2
1978195	predicted	4.49816401174647	2.00043451177402	inhibitor	molregno	1978195	CN(Cc1cnc[nH]1)c2cc(Cl)cc(Cl)c2	10889	2
1978194	predicted	4.49816401174647	3.05896940799253	inhibitor	molregno	1978194	CN(Cc1cnc[nH]1)c2ccc(Cl)c(Cl)c2	10889	2
735816	actual	5.405	2.00043451177402	inhibitor	molregno	735816	Cn1c(S)nnc1CSCc2ccc(Cl)c(Cl)c2	5757	10
824279	actual	3	5	enhancer	molregno	824279	Cl.NCCc1oc(SCc2c(F)cccc2Cl)nn1	6012	7
824279	actual	3	5	enhancer	molregno	824279	Cl.NCCc1oc(SCc2c(F)cccc2Cl)nn1	6012	7
824279	actual	3	5	enhancer	molregno	824279	Cl.NCCc1oc(SCc2c(F)cccc2Cl)nn1	6012	7
1755057	predicted	3.08260605408777	5.31302257681502	enhancer	molregno	1755057	COC1=NCC(=O)N(C)c2ccc(Cl)cc12	9756	2
1699669	predicted	4.70296968632008	2.36044837093836	inhibitor	molregno	1699669	C\N=C\1/SC=C(N1C)c2ccc(Cl)cc2	7789	2
1403298	predicted	5.86375	3.25496585433267	inhibitor	molregno	1403298	Nc1ccc(Nc2ccncc2)cc1	1885	2
187270	predicted	3.19511776282259	5.51573116343936	enhancer	molregno	187270	Cc1cc(NC(=O)c2ccccc2)n[nH]1	1337	4
914144	actual	3	8.99995656838041	enhancer	molregno	914144	CC(=O)Nc1ccn(n1)c2ccccc2	5627	15
912279	actual	6.569	2.00043451177402	inhibitor	molregno	912279	Cc1ccc(Sc2c(ncn2C)[N+](=O)[O-])cc1	4960	13
847870	actual	6.576	2.00043451177402	inhibitor	molregno	847870	Cc1cccc(Sc2c(ncn2C)[N+](=O)[O-])c1	4960	11
915477	actual	3	5	enhancer	molregno	915477	COC(=O)Nc1ccc2N=CN(C)C(=O)c2c1	5594	5
1687714	predicted	4.4849945187469	4.83976051499169	both	molregno	1687714	COC(=O)\N=C\1/[CH-][N+](=NO1)c2ccc(C)cc2	5733	10
340033	predicted	4.45942357607981	3.56972386186511	inhibitor	molregno	340033	CCOC(=O)CCSc1nnc(s1)c2oc(cc2)[N+](=O)[O-]	2617	2
339970	predicted	4.45942357607981	3.6794249168249	inhibitor	molregno	339970	CCOC(=O)C(C)Sc1nnc(s1)c2oc(cc2)[N+](=O)[O-]	2616	2
340330	predicted	4.48200174365299	4.28328599463772	inhibitor	molregno	340330	CCOC(=O)C(C)[S+]([O-])c1nnc(s1)c2ccc(s2)[N+](=O)[O-]	2616	2
340201	predicted	3.42646509456709	6.09662906234085	enhancer	molregno	340201	CCOC(=O)C(C)S(=O)(=O)c1nnc(s1)c2ccc(s2)[N+](=O)[O-]	2616	2
768645	actual	5.073	2.00043451177402	inhibitor	molregno	768645	NNC(=O)c1cc(sc1N)c2ccccc2	5684	8
11088	predicted	4.75283567681264	4.75728041978962	both	molregno	11088	COC(=O)NC(c1cc(cc2nc(O)c(O)nc12)[N+](=O)[O-])P(=O)(O)O	1133	8
1510926	predicted	4.46241434902717	3.055879060773	inhibitor	molregno	1510926	Cc1nnc(NN)c2c3ccccc3[nH]c12	9057	2
195495	predicted	4.473875	3.67479025732684	inhibitor	molregno	195495	Cc1n[nH]c(Nc2ccc(N)cc2)c1C#N	377	3
652036	predicted	4.42128090893657	2.73613399714922	inhibitor	molregno	652036	N\C(=N/O)\N\N=C\c1ccc2ccccc2n1	7491	2
447563	predicted	4.62413332220486	3.95244229016435	inhibitor	molregno	447563	[O-][n+]1onc2ccc(\C=N\NC(=S)NCC=C)cc12	3601	5
403448	predicted	4.57584783709434	2.27687034472855	inhibitor	molregno	403448	COc1cccc(\C=N\NC(=O)NC2=NNC(=S)S2)c1	3036	4
403449	predicted	4.57584783709434	2.57028605797902	inhibitor	molregno	403449	COc1ccc(\C=N\NC(=O)NC2=NNC(=S)S2)cc1	3036	3
1689124	actual	3	5.47712125471966	enhancer	molregno	1689124	Cc1cc(C)nc(N\N=C\c2oc(cc2)[N+](=O)[O-])n1	3752	12
886581	actual	3	5.12240640009291	enhancer	molregno	886581	[O-][N+](=O)c1ncn(CC(=O)NCc2ccccc2)n1	6399	7
403450	predicted	4.53698529110857	2.54393190875257	inhibitor	molregno	403450	COc1cc(\C=N\NC(=O)NC2=NNC(=S)S2)ccc1O	3036	3
436113	predicted	4.617	4.32804910523266	both	molregno	436113	OC(=O)C1CCCN1[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-]	3197	2
913339	actual	3	5.05217801166507	enhancer	molregno	913339	Cc1ccc(cc1)C(=O)NC(=S)Nn2cnnc2	5913	9
267	predicted	4.45925	3.22768326785604	inhibitor	molregno	267	CCc1cc2c(Nc3nnc(C)s3)ncnc2s1	1837	4
913776	predicted	4.855	2.00043451177402	inhibitor	molregno	913776	COc1cc(ccc1O)c2csc(C)n2	3504	5
1049954	predicted	4.303	2.79129195864769	inhibitor	molregno	1049954	[Na+].C[C@@]1(CSC(=N1)c2cccc(O)c2O)C(=O)[O-]	2929	3
469507	predicted	4.303	2.80922608358584	inhibitor	molregno	469507	[Na+].C[C@@]1(CSC(=N1)c2cc(O)ccc2O)C(=O)[O-]	2929	3
981350	predicted	3	5.08948068422747	enhancer	molregno	981350	CC(NC(=O)c1ccccc1)(C(=O)O)C(=O)O	6256	2
299724	predicted	4.64025	2.88625918576206	inhibitor	molregno	299724	Cc1cncc(c1)c2cscc2C	2336	2
299696	predicted	4.3601	2.21553599768317	inhibitor	molregno	299696	Cc1cncc(c1)c2sccc2C	2335	2
361878	predicted	4.43607597619904	2.73310723486856	inhibitor	molregno	361878	NCc1ccc(s1)c2ccccc2	2775	6
465827	predicted	3.01707293263598	5.04643222144445	enhancer	molregno	465827	[I-].C[n+]1ccn(C)c1\C=C\c2oc(Br)cc2	3333	2
147270	predicted	4.61903787452803	3.34004255146564	inhibitor	molregno	147270	C\N=C(/S)\N1CCC(=N1)c2cccc(Br)c2	54	2
347102	predicted	4.61675	2.84144440490727	inhibitor	molregno	347102	Cc1cc(Br)cc(c1)C2=NN(CC2)C(=N)S	54	2
147947	predicted	4.61827524968535	2.59738410034795	inhibitor	molregno	147947	CC1CN(N=C1c2cccc(Br)c2)C(=N)S	54	2
785751	actual	3	5.01737409606942	enhancer	molregno	785751	CN(C)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N	5500	8
1685202	actual	3	8.99995656838041	enhancer	molregno	1685202	CCc1nnc(N\N=C\c2c(Cl)cccc2Cl)n1N	6318	8
489057	predicted	4.35669976231624	3.11787722325714	inhibitor	molregno	489057	CC1CC\C(=N/c2cc(N=[N+]=N)c(I)cc2Cl)\N1	3726	2
872063	actual	5.06	2.00043451177402	inhibitor	molregno	872063	Cn1c(S)nnc1CSCc2ccc(Cl)cc2	5757	7
916215	predicted	5.06	2.99598056014194	inhibitor	molregno	916215	Cn1c(S)nnc1CSCc2ccccc2Cl	5757	8
1487969	predicted	4.35309101796465	3.35221351138614	inhibitor	molregno	1487969	OCC1(CO)CS\C(=N/c2ccc(F)cc2F)\N1	8976	2
320007	predicted	4.3503325334182	3.03510330489536	inhibitor	chemblDrug	Ladarixin	C[C@@H](C(=O)NS(=O)(=O)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	2491	8
893456	predicted	4.50175	2.56764797151588	inhibitor	molregno	893456	CCCn1c(S)nnc1c2ccc(F)cc2	5062	11
776966	actual	5.283	2.00043451177402	inhibitor	molregno	776966	Fc1ccc(cc1N2CCCC2)n3nnnc3S	5553	19
581710	predicted	4.52408201953293	2.78061239386993	inhibitor	molregno	581710	CCNc1ccc(O)c2ncccc12	4048	2
58554	predicted	3.13452821312273	5.10724690801344	enhancer	molregno	58554	COCC1=CN(NC1=O)c2ccccc2	262	2
786508	actual	6.222	2.00043451177402	inhibitor	molregno	786508	CCS(=O)(=O)Nc1c([nH]c2ccccc12)C(=O)O	5246	13
160849	predicted	3.06866120787676	5.11865350829153	enhancer	molregno	160849	OC[C@H]1O[C@H]([C@H](O)[C@]1(O)C#C)N2C=CC(=O)NC2=O	612	98
494626	predicted	3.35372958895767	6.07934424505814	enhancer	molregno	494626	OP(=O)(O)C(C(C1SC(=S)NC1=O)c2ccccc2[N+](=O)[O-])P(=O)(O)O	3391	2
1324461	predicted	4.53433333333333	3.28185393536041	inhibitor	molregno	1324461	Br.O=C(CSC1=NCCN1)c2ccccc2	8170	2
879544	actual	6.304	2.00043451177402	inhibitor	molregno	879544	CCC(=O)Nc1ccc(SC#N)cc1C	5686	15
131199	predicted	4.51613772648778	3.78118505298084	inhibitor	molregno	131199	Oc1ccc(CCn2ccnc2S)cc1	2164	2
854837	actual	5.921	2.00043451177402	inhibitor	molregno	854837	CC1CCc2sc(cc2C1)c3oc(S)nn3	5599	22
1958892	predicted	5.033	3.60987491075517	inhibitor	molregno	1958892	CN1CCNc2nc3ccccc3nc12	10798	3
1610491	predicted	3.03367464347436	6.31728868779338	enhancer	molregno	1610491	C1CC(C1)c2cccc(n2)c3nc[nH]n3	9433	2
27921	predicted	4.63736599225988	3.35956775019529	inhibitor	molregno	27921	Cc1nc(N)nc(N)c1c2ccccc2	1767	3
42380	predicted	4.777	3.41879314804103	inhibitor	molregno	42380	Nc1nc(N)c2c3CCCc3ccc2n1	2079	2
4533	predicted	3	5.56145788733456	enhancer	molregno	4533	[O-][N+](=O)c1oc(cc1)C(=O)NCCCn2ccnc2	411	2
908461	actual	3	8.99995656838041	enhancer	molregno	908461	CCS(=O)(=O)c1ccc(Sc2nncn2C)c(c1)[N+](=O)[O-]	5637	7
676211	predicted	4.70131946799084	3.6598766131181	inhibitor	molregno	676211	Br.Cc1ccc(cc1)c2csc(N=C(N)N)n2	1268	3
676212	predicted	4.70131946799084	3.6598766131181	inhibitor	molregno	676212	Br.Cc1cccc(c1)c2csc(N=C(N)N)n2	1268	3
676237	predicted	4.70131946799084	3.6598766131181	inhibitor	molregno	676237	Br.Cc1ccccc1c2csc(N=C(N)N)n2	1281	3
252988	actual	5.979	2.00043451177402	inhibitor	molregno	252988	Cc1ccc(cc1)c2csc(N=C(N)N)n2	1268	13
1171084	predicted	4.56762560479536	2.55977053707111	inhibitor	molregno	1171084	Cc1[nH]c2ccccc2c1\C=N\NC(=S)N	6316	5
520086	predicted	4.5585	3.05285520294965	inhibitor	molregno	520086	CCn1c(nc2c(N)ncnc12)c3oc(cc3)P(=O)(O)O	3679	2
700328	predicted	3	5.68571093214762	enhancer	molregno	700328	Clc1ccc(CN(CCBr)CCBr)cc1Cl	4525	7
700327	predicted	3	5.68571093214762	enhancer	molregno	700327	Clc1ccc(CN(CCBr)CCBr)c(Cl)c1	4525	7
1611484	predicted	4.36369412107363	3.25395453497866	inhibitor	molregno	1611484	CCCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	9455	2
737976	actual	8.155	2.00043451177402	inhibitor	molregno	737976	COc1ccc(CSC2=NCCN2)cc1Br	5767	4
73311	predicted	4.363	5.25340063607539	enhancer	molregno	73311	Clc1ccc(OC(=O)NN2CCCC2)cc1	2169	2
1004493	actual	7.671	2.00043451177402	inhibitor	molregno	1004493	Cl.COc1ccc(CSC2=NCCN2)cc1Cl	5767	10
1004493	actual	7.671	2.00043451177402	inhibitor	molregno	1004493	Cl.COc1ccc(CSC2=NCCN2)cc1Cl	5767	10
523839	predicted	3.4192932188103	5.52940854558271	enhancer	molregno	523839	CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23	97	2
42142	predicted	3	5.66306875866032	enhancer	molregno	42142	CCOC(=O)CNC(=O)c1ncn2C(=O)N(CCCl)N=Nc12	1669	2
19965	predicted	3.37214960585988	5.17787601483879	enhancer	molregno	19965	CN1CCC(=CC1)c2ccncc2F	1617	5
1529002	predicted	4.29610648281234	3.38880603725922	inhibitor	molregno	1529002	ONCCCc1c[nH]c2ccc(F)cc12	9144	3
865657	predicted	6.386	2.00043451177402	inhibitor	molregno	865657	COc1ccc(c(OC)c1)c2c[nH]nc2N	5655	9
92413	predicted	4.5972	3.03040244351808	inhibitor	molregno	92413	CC(N(O)C(=O)NN)c1cc2ccccc2s1	2239	2
405080	predicted	3.01998862118529	5.27397563832146	enhancer	molregno	405080	COCCCc1n[n+]([O-])c2ccccc2[n+]1[O-]	3062	3
2010009	predicted	3.00228787452803	5.31449583027154	enhancer	molregno	2010009	[O-][N+](=O)c1oc(cc1)C(=O)N2CC3CNCC3C2	11271	3
1055960	predicted	4.32275	3.77119917927318	inhibitor	molregno	1055960	Cl.Cc1ccc2c(N=C3NCCN3)n[nH]c2c1	7104	2
1055957	predicted	4.32275	3.77119917927318	inhibitor	molregno	1055957	Cl.Cc1ccc2[nH]nc(N=C3NCCN3)c2c1	7104	2
1055954	predicted	4.32275	3.58372595562617	inhibitor	molregno	1055954	Cl.Cc1cccc2[nH]nc(N=C3NCCN3)c12	7104	3
729001	actual	5.567	2.00043451177402	inhibitor	molregno	729001	COc1ccc(Nc2[nH]nc(N)c2C(=O)N)cc1	7050	4
299540	predicted	4.47175	2.88686594292225	inhibitor	molregno	299540	CN(C)CC(=O)Nc1scnc1C(=O)Nc2nccs2	2340	2
326729	predicted	3.07487703789146	5.15973630240484	enhancer	molregno	326729	CNC1=CC(=O)N2[C@@H]3O[C@H](Cn4nnc1c24)[C@@H](O)[C@H]3O	364	2
339969	predicted	4.3357485158702	3.86866313174549	inhibitor	molregno	339969	CCOC(=O)C(C)Sc1nnc(s1)c2ncc([N+](=O)[O-])n2C	2616	2
340331	predicted	4.06551795189387	5.44091694448871	enhancer	molregno	340331	CCOC(=O)C(C)S(=O)(=O)c1nnc(s1)c2ncc([N+](=O)[O-])n2C	2616	2
924477	actual	7.03	2.00043451177402	inhibitor	molregno	924477	COc1ccc(cc1OC)C2NC(=O)CS2	6594	2
245032	predicted	4.81835602492206	4.04105864986281	inhibitor	molregno	245032	CC[C@@H](CCl)NC(=O)Nc1ccc(I)cc1	674	3
245442	predicted	4.81835602492206	4.26972979937603	inhibitor	molregno	245442	CC[C@H](CCl)NC(=O)Nc1ccc(I)cc1	674	6
707219	predicted	3.00505119652115	5.42163999639238	enhancer	molregno	707219	Nc1nc(N)c2ncn(C[C@H]3COP(=O)(CO3)OCC(F)(F)F)c2n1	4567	6
124184	predicted	4.821	3.44800432684987	inhibitor	molregno	124184	C[C@H](N)CN1CCc2cc(F)c(I)cc12	440	4
1341576	predicted	4.4095	2.65625564680972	inhibitor	molregno	1341576	COc1ccc(OC\C(=C/CN)\F)cc1	8511	3
1341579	predicted	4.44317464347436	2.4515817330265	inhibitor	molregno	1341579	CSc1ccc(OC\C(=C/CN)\F)cc1	8511	3
218127	predicted	3	5.10756394985103	enhancer	molregno	218127	CCOn1c(C)nc2ccc(C)cc12	464	2
219066	predicted	3	5.10756394985103	enhancer	molregno	219066	CCOn1c(C)nc2c(C)cccc12	464	2
1513312	predicted	4.29108404166767	3.45417996843772	inhibitor	molregno	1513312	CNC(=O)N\C=C\c1ccccc1OC	9067	3
550391	predicted	4.60411746434743	4.58107707477788	both	molregno	550391	Cl.CN(C)CCC(=O)c1cccc(c1)[N+](=O)[O-]	3005	4
1108611	actual	3	6.06069784035361	enhancer	molregno	1108611	CC1CN(CC(C)O1)C(=O)c2ccc(s2)[N+](=O)[O-]	7263	2
920033	actual	3	5.15806815492241	enhancer	molregno	920033	CCCC1Cc2c(CO1)sc(N)c2C#N	6479	9
1122858	predicted	4.332	2.00043451177402	inhibitor	molregno	1122858	CCC(c1c[nH]cn1)c2cscc2C.OC(=O)\C=C\C(=O)O	2065	3
1122834	predicted	4.332	2.00043451177402	inhibitor	molregno	1122834	CCc1cscc1C(C)c2c[nH]cn2.OC(=O)\C=C\C(=O)O	2065	4
85194	predicted	4.3774361150724	5.05595291651169	enhancer	molregno	85194	Sc1nccn1CCCCc2cccs2	257	3
1034345	predicted	5.371	2.00043451177402	inhibitor	molregno	1034345	CC1(C)Cc2nc3[nH]nc(N)c3cc2CO1	7074	1
55769	predicted	4.354	2.7738422246604	inhibitor	molregno	55769	COc1ccc(Cc2c(N)n[nH]c2N)cc1	1797	2
390403	actual	3	8.99995656838041	enhancer	molregno	390403	COc1ccc(Cc2nnc(S)n2N)cc1OC	2956	14
580371	predicted	4.36464550488323	2.2984175135099	inhibitor	molregno	580371	COc1ccc(CCC2=NNC(=S)N2N)cc1	4063	2
867636	predicted	7.336	2.00043451177402	inhibitor	molregno	867636	CNc1nnc(s1)c2cccc(c2)N(C)C	5277	16
741359	predicted	4.47219291073873	2.91209595157923	inhibitor	molregno	741359	CC(Cc1nnc(S)n1N)c2ccccc2	6654	12
2091875	predicted	4.02525	5.07126057417171	enhancer	molregno	2091875	NC1=Nc2[nH]c(SCCN3CCCC3=O)nc2C(=O)N1	11632	2
1542012	predicted	3.29925789473684	5.58421204888417	enhancer	molregno	1542012	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)C3=C)c2n1	2223	2
1223246	predicted	4.7949837453751	3.36435986230893	inhibitor	molregno	1223246	C[S+](=O)([O-])N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-]	2701	4
1063214	predicted	3.14863033140521	5.10898981933447	enhancer	drug	METHYL SYRINGATE	COC(=O)c1cc(OC)c(OC)c(OC)c1	3415	2
705638	actual	6.076	2.00043451177402	inhibitor	molregno	705638	C[C@H](N)CN1CCc2ccc(Br)cc12.OC(=O)\C=C\C(=O)O	440	2
729963	actual	3	5.10473535052001	enhancer	molregno	729963	Cl.CCCOc1ccc(Br)cc1CSC(=N)N	4957	19
61021	predicted	4.35860400655506	2.62251213913855	inhibitor	molregno	61021	Brc1ccc(NC(=S)NCN2CCOCC2)nc1	2	3
890485	predicted	6.123	2.00043451177402	inhibitor	molregno	890485	Cl.CCN1C(=O)N(CC)c2cc(N)ccc12	5142	12
790799	predicted	5.397	2.00043451177402	inhibitor	molregno	790799	NC(=O)c1cc(N)ccc1N2CCCC2	5118	15
1111841	actual	5.687	2.00043451177402	inhibitor	molregno	1111841	CCS(=O)(=O)N1CCN=C1SCc2cccnc2	7324	2
1337178	predicted	3.09247838511156	5.03567524621178	enhancer	molregno	1337178	Cc1c[nH]c2ncnc(N3CC[C@H](N)C3)c12	4323	2
1384390	predicted	4.49225	4.22869278454962	inhibitor	molregno	1384390	N[S+]([O-])c1nc(N)nc2c1ccn2[C@@H]3C[C@@H](O)[C@H](CO)O3	1131	2
604818	predicted	3.82275	5.47530081072038	enhancer	molregno	604818	NSc1nc(N)cc2c1ncn2C3O[C@H](CO)[C@@H](O)[C@H]3O	67	2
607612	predicted	4.4645	3.5416709414847	inhibitor	molregno	607612	Nc1nc(CO)nc2c1ncn2C3O[C@H](CO)[C@@H](O)[C@H]3O	67	3
319524	predicted	4.88883868422123	3.0018107815552	inhibitor	molregno	319524	Nc1nc(N)nc(NCCc2ccc(cc2)S(=O)(=O)N)n1	2462	4
994830	predicted	4.36301929158489	3.34608543394483	inhibitor	molregno	994830	CCN(CCC(=O)O)c1ccccc1	6641	4
1424608	predicted	3.01992367323092	5.39674705048304	enhancer	molregno	1424608	NP(=O)(OCc1ccc(cc1)[N+](=O)[O-])N(CCBr)CCBr	8773	3
1082072	actual	3	8.99995656838041	enhancer	molregno	1082072	Cn1ncc(Br)c1C(=O)NC2CCCCC2	7272	2
547928	predicted	4.46425033481417	2.57923031140419	inhibitor	molregno	547928	Br.CCC(=O)CN1C(=N)OC2=C1CCCC2	479	2
547928	predicted	4.46425033481417	2.57923031140419	inhibitor	molregno	547928	Br.CCC(=O)CN1C(=N)OC2=C1CCCC2	479	2
811128	actual	5.239	2.00043451177402	inhibitor	molregno	811128	CC(C)NS(=O)(=O)c1ccc2CCNc2c1	6677	2
876722	actual	3	5.0871501757189	enhancer	molregno	876722	CNC(=O)c1c(N)sc2CCCCCc12	2921	18
832901	actual	3	5.14017870316504	enhancer	molregno	832901	CSc1cccc(NC(=NCCCO)S)c1	6037	2
1752988	predicted	3.17814149951556	5.07883136595942	enhancer	molregno	1752988	Cl.C(\N=C\1/CCCCCN1)c2cccs2	9757	2
795841	predicted	3.3978	5.55315481472694	enhancer	molregno	795841	C[N+](C)(C)CC(=O)N\N=C\c1ccncc1	6267	2
795841	predicted	3.3978	5.55315481472694	enhancer	molregno	795841	C[N+](C)(C)CC(=O)N\N=C\c1ccncc1	6267	2
795841	predicted	3.3978	5.55315481472694	enhancer	molregno	795841	C[N+](C)(C)CC(=O)N\N=C\c1ccncc1	6267	2
2079603	predicted	4.28361867497402	2.65511921587276	inhibitor	molregno	2079603	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(NO)nc(N)nc23	67	2
1739377	predicted	3.82275	5.22020494389534	enhancer	molregno	1739377	CNc1nc2C(=O)NC(=Nc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)N	364	2
211730	predicted	4.733	3.69289624443993	inhibitor	molregno	211730	CN1CCN(CC1)c2cccc(N)c2	788	4
212043	actual	5.417	2.00043451177402	inhibitor	molregno	212043	CN1CCN(CC1)c2ccc(N)cc2	764	18
2052652	predicted	4.3714837453751	2.67994812698462	inhibitor	molregno	2052652	CC1(C)C[C@]2(O)C[C@H]([C@@H]3CNC(=[N+]23)N1)C(=O)[O-]	11365	2
449338	predicted	3.04809763282606	5.12945433058853	enhancer	drug	TETRODOTOXIN	NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	611	12
995949	predicted	3.08325179096277	5.34855577097445	enhancer	molregno	995949	OCC1(O)[C@@H]2O[C@@]3(O)OC1[C@@H]4[C@@H](O)NC(=N)N[C@]4(C2O)[C@@H]3O	611	3
117867	predicted	4.45485113931466	3.46905278008205	inhibitor	molregno	117867	CCCOc1nsnc1C2=CCCN(C)C2.OC(=O)C(=O)O	814	4
240797	predicted	3	5.51431655679515	enhancer	molregno	240797	CN1C=NC2C1N=CN=C2NC3CCCC3	353	2
799937	actual	7.577	2.00043451177402	inhibitor	molregno	799937	Cl.COc1cc(C)c(N)cc1C(C)C	6403	7
799937	actual	7.577	2.00043451177402	inhibitor	molregno	799937	Cl.COc1cc(C)c(N)cc1C(C)C	6403	7
618331	predicted	4.61146017414851	3.15946827556039	inhibitor	molregno	618331	CCC(Cc1ccc(SC)cc1)NO	4290	4
618192	predicted	4.61146017414851	3.15946827556039	inhibitor	molregno	618192	CCSc1ccc(CC(C)NO)cc1	4290	3
194736	predicted	3.22925239903757	5.34257915664921	enhancer	molregno	194736	[Cl-].Cn1c(C[N+](C)(CCCl)CCCl)ccc1[N+](=O)[O-]	1719	3
194063	predicted	3.22925239903757	5.34257915664921	enhancer	molregno	194063	[Cl-].Cn1ccc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-]	1704	3
2095907	predicted	3.41010190045919	5.4434986445143	enhancer	molregno	2095907	CCCCCCCSc1nc(O)cc(O)n1	11682	2
1565524	predicted	3.28709216025897	6.21948531211049	enhancer	molregno	1565524	CCOP(=O)(NC(C)C)Oc1cc(C)c(cn1)[N+](=O)[O-]	9233	2
760683	actual	5.263	2.00043451177402	inhibitor	molregno	760683	CC(C)(C)OC(=O)NCc1nnc(S)n1C2CC2	6915	6
1064770	predicted	3.10338501006463	5.48333457345698	enhancer	drug	CARBOVIR-TRIPHOSPHATE	NC1=NC2=C(NCN2[C@@H]3C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C3)C(=O)N1	3248	2
15394	predicted	3.11288082861522	5.01013617329928	enhancer	molregno	15394	C(CCCc1nnn[nH]1)CCCn2ccnc2	1264	2
191739	predicted	4.37611071232006	3.26652579299909	inhibitor	molregno	191739	Cl.Cl.COc1cc(CNC(=N)N)cc(CNC(=N)N)c1	843	8
355257	predicted	3	5.184732933597	enhancer	molregno	355257	C[N+](C)(C)CCOc1ccccc1	2731	2
1622624	predicted	4.33635710502377	3.99645630551353	inhibitor	molregno	1622624	[I-].C[n+]1ccn(CCC(C)(C)C)c1\C=N\O	9503	3
2076647	predicted	4.49568540705996	2.70754097621688	inhibitor	molregno	2076647	C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O	1056	3
1416936	predicted	3.5936146631799	5.37486141543076	enhancer	molregno	1416936	CC1=NC(C)(C)CC2CCC(O)C12	8674	2
55995	predicted	3.02653701271522	5.39567984549569	enhancer	molregno	55995	[Br-].C=CCN1CC[N+]2(CCCC2)CC1	968	2
377235	predicted	3.97020638372774	5.05186983525416	both	molregno	377235	N[C@@H](CCC\N=C(/N)\N[N+](=O)[O-])C(=O)N[C@H]1CN[C@@H](C1)C(=O)N	812	4
1755826	predicted	3	5.04414973385608	enhancer	molregno	1755826	CCN(CC)C(=O)N[C@H]1CC[C@@H]1N(C)C.OC(=O)CC(O)(CC(=O)O)C(=O)O	9771	2
1625480	predicted	4.34197766210437	3.28788686170672	inhibitor	molregno	1625480	Cl.CCCCNC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	9518	3
243574	predicted	4.32996681376756	3.56887951153242	inhibitor	molregno	243574	NC(CCCN=C(N)N)C(=O)N1CCCCC1	1396	3
164191	predicted	3.17271236633351	5.23943104129525	enhancer	molregno	164191	COC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-]	812	3
164282	predicted	3.16218345624794	5.23943104129525	enhancer	molregno	164282	CN([C@@H](CCN)C(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-]	822	2
163682	predicted	3.16218345624794	5.23943104129525	enhancer	molregno	163682	NCCCN(CC(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-]	822	2
410135	predicted	4.28068329653271	2.96035208854873	inhibitor	molregno	410135	OC(=O)c1cc2C(=O)c3ccsc3C(=O)c2s1	3086	6
1740780	predicted	4.71856714551855	2.58167364730559	inhibitor	molregno	1740780	Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1NCC=C	9705	2
1172967	predicted	4.29475	3.51485430899197	inhibitor	molregno	1172967	[O-][N+](=O)c1oc(cc1)C(=O)Nc2ccc(F)c(Cl)c2	2437	2
804685	actual	3	5.05217801166507	enhancer	molregno	804685	[O-][N+](=O)c1c(Nc2ccccn2)cc(Cl)c3nonc13	4893	50
116980	predicted	4.3573485109269	2.92897431945722	inhibitor	molregno	116980	OC(=O)c1cc(C(=O)O)c2cc(I)ccc2n1	360	2
117632	predicted	4.3573485109269	2.71608158260664	inhibitor	molregno	117632	OC(=O)c1cc(C(=O)O)c2c(I)cccc2n1	360	2
991684	actual	3	5.03476210625921	enhancer	molregno	991684	O=C1c2ccccc2C(=O)c3[nH]cnc13	5856	16
521676	predicted	4.37906581528852	4.32835714885606	inhibitor	molregno	521676	Oc1nnc(Sc2ncc(s2)[N+](=O)[O-])n1c3ccc(cc3)[N+](=O)[O-]	3570	3
1295747	actual	3	5.36797678529459	enhancer	molregno	1295747	Brc1oc(\C=N\NC(=O)c2cccnc2)cc1Br	4865	24
591117	predicted	4.33425	2.4881918919073	inhibitor	molregno	591117	FC(F)(F)Oc1cccc(c1)S(=O)(=O)NC(=O)Nc2ncc(Br)s2	4178	2
825638	actual	3	6.38021124171161	enhancer	molregno	825638	Brc1cc2[nH]cnc2c3ccccc13	5665	16
289404	predicted	3.03440337347639	5.88867839835956	enhancer	molregno	289404	Oc1nnc(c2ccccc2)c3ncc(Br)n13	2092	6
309229	predicted	3.04209330434296	5.0939724990378	enhancer	molregno	309229	CSc1nn(c(N)c1I)c2c(Cl)cc(cc2Cl)C(F)(F)F	2407	17
99361	predicted	3.42433594742083	7.0873501861693	enhancer	molregno	99361	OC(=O)Cc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O	614	8
1162591	predicted	3.03747866472242	5.31954452402658	enhancer	molregno	1162591	Oc1ccccc1C(=O)Nc2ncc(C#N)s2	4622	3
22904	predicted	3.08420254599444	5.12548584741273	enhancer	molregno	22904	[O-][N+](=O)c1ccc(OC(=O)c2cnccn2)cc1	2074	3
1227993	predicted	3.15618316675891	5.35452644280565	enhancer	molregno	1227993	[O-][N+](=O)c1ccccc1C=C2C(=O)NC(=O)NC2=O	7748	8
845086	actual	7.982	2.00043451177402	inhibitor	molregno	845086	Sc1oc(nn1)c2ccc3ccccc3n2	5721	9
310713	predicted	3.07405371641484	5.18710550792486	enhancer	molregno	310713	N#Cc1cccc(c1)n2nnc(n2)c3c[nH]cn3	2419	2
310699	predicted	3.10798904829122	5.07969964199788	enhancer	molregno	310699	N#Cc1cccc(c1)n2nnc(n2)c3ncc[nH]3	2419	2
832015	predicted	4.48985623551787	2.86745258392967	inhibitor	molregno	832015	OC(=O)c1oc(cc1)c2cccc(c2)[N+](=O)[O-]	6784	6
245428	predicted	3	5.79107502114975	enhancer	molregno	245428	OC(=O)C(=O)c1c(O)c(O)nc2ccccc12	2097	12
708438	predicted	4.68756581162065	4.45237748555097	both	molregno	708438	[O-][N+](=O)c1oc(\C=C\C(=O)c2occc2)cc1	4580	2
1290218	predicted	4.43082173602064	2.55035038624373	inhibitor	molregno	1290218	COc1ccc(cc1)\N=C\2/SSC3=C2SSC3=S	8299	2
168940	predicted	4.34398080332294	3.07748757743664	inhibitor	molregno	168940	Nc1nc(N)c2[nH]c(nc2n1)c3c(Cl)cccc3Cl	62	3
1740839	predicted	4.74158093804904	2.94764374224669	inhibitor	molregno	1740839	ClCCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl	9708	2
174275	predicted	4.45075066962833	2.00043451177402	inhibitor	molregno	174275	ONC(=O)C1COC(=N1)c2ccc(OC(F)(F)F)c(Cl)c2	1047	2
1098203	actual	3	5.0871501757189	enhancer	molregno	1098203	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)c2cnc(NC(=O)CCl)s2	7332	5
890682	actual	4.92	2.00043451177402	inhibitor	molregno	890682	Cn1c(S)nnc1c2sc3ccccc3c2Cl	5177	17
2083277	predicted	5.69475	3.09707507092716	inhibitor	molregno	2083277	CCOC(=O)c1nc2cc(ccc2s1)C(F)(F)F	11543	3
856100	predicted	4.00460179784535	5.48443376206728	enhancer	molregno	856100	Oc1ccc2c(ccc3[nH]cnc23)c1	4946	6
966392	predicted	4.01535576476155	5.43041778603392	enhancer	molregno	966392	Oc1ccc2ccc3[nH]cnc3c2c1	4946	5
770394	actual	6.809	2.00043451177402	inhibitor	molregno	770394	Nc1ccc2oc(nc2c1)c3cccs3	5260	15
1843234	predicted	5.221	3.66741089100982	inhibitor	molregno	1843234	COc1snc2cc(cnc12)c3ccsc3	10076	2
1501499	predicted	4.83088625045526	2.5251172076486	inhibitor	molregno	1501499	[O-][N+](=O)c1ccc2[nH]c(nc2c1)c3ccc[nH]3	2989	2
272081	predicted	3	5.30461171018841	enhancer	molregno	272081	Nc1ccc2nc3cc(nn3c(O)c2c1)C(=O)O	1172	2
1141462	predicted	3	5.22585634374905	enhancer	molregno	1141462	[O-][N+](=O)c1ccc(cc1)C2=NN=C(CC#N)OC2	7450	5
881946	actual	3	5.15806815492241	enhancer	molregno	881946	Oc1cccc(Nc2c(cncc2[N+](=O)[O-])[N+](=O)[O-])c1	5823	15
1026772	actual	3	5.21260809288144	enhancer	molregno	1026772	Cc1csc(NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])n1	6076	13
702123	predicted	4.13815659777542	5.26139932417039	enhancer	molregno	702123	NS(=O)(=O)C1=CN(C=CC1=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]	4543	5
968004	actual	3	5.19426522798427	enhancer	molregno	968004	Cn1nc(nc1Sc2nnnn2c3ccc(cc3)C(=O)O)[N+](=O)[O-]	5292	6
19344	actual	3	5.20341438626692	enhancer	drug	MENADIONE	CC1=CC(=O)c2ccccc2C1=O	302	83
475039	predicted	3.0703974396458	5.46269106891975	enhancer	molregno	475039	NC1=NC(=O)\C(=C\2/CCNC(=O)c3[nH]c(Br)c(Br)c23)\N1	3652	2
908446	actual	4.852	2.00043451177402	inhibitor	molregno	908446	Cl.COc1ccc(Br)cc1c2nc(CCl)cs2	5086	13
1010841	actual	7.486	2.00043451177402	inhibitor	molregno	1010841	Brc1ccc2N(CSC3=NCCS3)C(=O)Oc2c1	5175	16
1092408	actual	5.094	2.00043451177402	inhibitor	molregno	1092408	NS(=O)(=O)c1ccc(NNC(=O)c2oc(Br)cc2)c(c1)[N+](=O)[O-]	7261	6
393801	predicted	4.30225	3.27750922787503	inhibitor	molregno	393801	OCCn1c(CC(F)(F)F)nc2cc(Cl)c(Cl)cc12	2983	2
743326	actual	5.238	2.00043451177402	inhibitor	molregno	743326	COc1ccc2cc(CCl)c(Cl)nc2c1	6435	6
1740833	predicted	4.63555935314885	3.17559823120386	inhibitor	molregno	1740833	CCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl	9708	2
1117742	predicted	4.40704893725009	3.47746404623088	inhibitor	molregno	1117742	CCOC(=O)NC1(Oc2ccc(Cl)cc2O1)C(Cl)(Cl)Cl	7398	2
1701674	predicted	4.69244118844257	3.43367323423082	inhibitor	molregno	1701674	Cc1onc(c1)\N=C\c2cc(Cl)ccc2O	5822	4
1080699	actual	5.765	2.00043451177402	inhibitor	molregno	1080699	Nc1ccc(NC(=O)c2occc2)c(Cl)c1	5259	2
598783	predicted	4.73550066962833	2.82067332560472	inhibitor	molregno	598783	Nc1nc(c(CC(=O)O)s1)c2ccc(Cl)cc2	4210	2
102319	predicted	4.60094042214236	2.79682200874496	inhibitor	molregno	102319	CCN1C(=O)c2ccc(Cl)cc2n3c(S)nnc13	1689	2
1007662	actual	3	8.99995656838041	enhancer	molregno	1007662	NC1=NC(=N)N2NC(=CSC2=N1)c3ccc(F)cc3	5287	15
590220	predicted	4.63008187539524	2.8452023533905	inhibitor	molregno	590220	Nc1nccc(Nc2ccc3[nH]nc(I)c3c2)n1	4182	2
128612	predicted	4.30534129362532	3.33232802694581	inhibitor	molregno	128612	NC1=Nc2cccc3cccc(N1)c23	1681	10
273983	predicted	5.06687558521285	3.22307185256375	inhibitor	molregno	273983	Nc1ccc2[nH]c3cnccc3c2c1	191	17
1322226	predicted	4.428	3.92005663098239	inhibitor	molregno	1322226	Cc1ccc2[nH]c3NC(=O)NC(=O)c3c2c1	8318	2
1277589	predicted	3.04547846901999	5.35358462315775	enhancer	molregno	1277589	[O-][N+](=O)c1ccc(cc1)C(=O)Cn2cccn2	8034	4
734080	actual	3	5.30756086282294	enhancer	molregno	734080	Cc1cccc(NC(=O)c2oc(cc2)[N+](=O)[O-])n1	2437	15
1678657	actual	6.599	2.00043451177402	inhibitor	molregno	1678657	Cc1csc(n1)\C(=N\OC(=O)c2occc2)\C(=O)N	5761	8
591985	actual	3	5.2498774732166	enhancer	molregno	591985	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2ccccn2	1648	4
833087	actual	7.46	2.00043451177402	inhibitor	molregno	833087	COc1ccc2[nH]c3c(S)ncnc3c2c1	3092	16
972714	actual	3	5.90799732148669	enhancer	molregno	972714	Cc1nc(cs1)c2cc(C#N)c(O)nc2C	5619	3
1021713	predicted	5.23961084223053	3.04403080361448	inhibitor	molregno	1021713	Cc1ccc2[nH]c3c(S)ncnc3c2c1	191	19
20003	predicted	4.41710694811363	4.68723446800599	both	molregno	20003	NC(=S)c1cccc(n1)c2ccccn2	1014	4
346409	predicted	3.99370700446574	5.05734839057268	enhancer	molregno	346409	Nc1ccc2c(c[nH]c2c1)c3cncs3	455	2
519508	predicted	3.00215631277766	5.07297501671962	enhancer	molregno	519508	[O-][N+](=O)c1oc(\C=N\NC(=S)Nc2ccccn2)cc1	3752	8
1003601	actual	3	5.05217801166507	enhancer	molregno	1003601	NS(=O)(=O)c1ccc(Nc2c(cncc2[N+](=O)[O-])[N+](=O)[O-])cc1	6378	9
749616	predicted	4.78979173054392	3.15815258009287	inhibitor	molregno	749616	NS(=O)(=O)c1ccc(cc1)N=Nc2nc3c(O)nc(O)nc3[nH]2	5391	8
1945433	predicted	3.28729645070066	6.05038092245518	enhancer	molregno	1945433	CCC1(C=CC(=O)C(=C1)C#N)C#C	10745	2
1687240	actual	3	5.15806815492241	enhancer	molregno	1687240	O\N=C\c1ccc2ccccc2c1	849	8
1701024	actual	5.19	2.00043451177402	inhibitor	molregno	1701024	O\N=C/c1oc(cc1)c2ccccc2	5688	11
1574859	predicted	3.03085571517285	5.18044147431541	enhancer	molregno	1574859	OCc1oc2c(c1)[nH]c3ccccc23	8348	5
173197	predicted	3.18575709805827	5.16526012633258	enhancer	molregno	173197	CSc1cc(c2cccnc2)c(s1)C(=O)O	1893	2
147531	predicted	3.09256714551854	5.00077912211367	enhancer	molregno	147531	COC(=O)c1cc2NC(=O)C(=O)Oc2c(OC)c1	1256	2
2069399	predicted	3.40026869525697	5.02229636679021	enhancer	molregno	2069399	NCCNC(=O)C1=Cc2cc(Cl)cc(Br)c2OC1=O.OC(=O)C(F)(F)F	11424	2
427530	predicted	5.07425	3.6344964271303	inhibitor	molregno	427530	Cc1ccc2cc(Br)c(cc2c1)C(F)(F)P(=O)(O)O	706	3
952894	predicted	6.795	2.00043451177402	inhibitor	molregno	952894	NC(=NO)c1ccc(NC(=O)c2oc(Br)cc2)cc1	5222	13
952894	predicted	6.795	2.00043451177402	inhibitor	molregno	952894	NC(=NO)c1ccc(NC(=O)c2oc(Br)cc2)cc1	5222	13
952894	predicted	6.795	2.00043451177402	inhibitor	molregno	952894	NC(=NO)c1ccc(NC(=O)c2oc(Br)cc2)cc1	5222	13
1839822	predicted	4.96576022600963	3.46086072402972	inhibitor	molregno	1839822	C[C@@H](Nc1ncnc2sc(Br)cc12)c3cccs3	10064	2
160308	predicted	4.53678270220856	4.06733193524887	inhibitor	molregno	160308	CN1C(=O)Nc2c(cnn2c3ccc(Br)cc3)C1=N	1370	2
165162	predicted	4.53460023895717	2.70025561599324	inhibitor	molregno	165162	Oc1[nH]c(Nc2cccc(CBr)c2)nc3ncnc13	1345	3
749440	predicted	4.30008529144874	4.97721693435655	both	molregno	749440	Cc1cc(O)nc(SCc2nc3ncccn3c2Br)n1	5389	11
1423521	predicted	3	5.30477563016668	enhancer	molregno	1423521	Cc1nn(C)c([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)c1[N+]#N	8749	2
1686131	predicted	6.371	2.00043451177402	inhibitor	molregno	1686131	Clc1ccc(N\N=C\c2cccnc2)cc1	5065	21
165758	predicted	4.52175	2.99692324142968	inhibitor	molregno	165758	Oc1[nH]c(Nc2cccc(CCl)c2)nc3ncnc13	1345	3
381809	predicted	4.645	3.51064001597658	inhibitor	molregno	381809	Clc1ccc(CSc2ccncc2)cc1	2888	6
194043	predicted	3.44558304939571	5.68826857948876	enhancer	molregno	194043	N.OP(=O)(O)C(F)(F)c1ccc2c(cccc2c1)C(F)(F)P(=O)(O)O	706	3
194043	predicted	3.44558304939571	5.68826857948876	enhancer	molregno	194043	N.OP(=O)(O)C(F)(F)c1ccc2c(cccc2c1)C(F)(F)P(=O)(O)O	706	3
193479	predicted	3.43992546474279	5.68826857948876	enhancer	molregno	193479	N.OP(=O)(O)C(F)(F)c1ccc2cccc(c2c1)C(F)(F)P(=O)(O)O	706	3
193413	predicted	3.44558304939571	5.68826857948876	enhancer	molregno	193413	N.OP(=O)(O)C(F)(F)c1cc(c2ccccc2c1)C(F)(F)P(=O)(O)O	706	3
193413	predicted	3.44558304939571	5.68826857948876	enhancer	molregno	193413	N.OP(=O)(O)C(F)(F)c1cc(c2ccccc2c1)C(F)(F)P(=O)(O)O	706	3
193410	predicted	3.43992546474279	5.68826857948876	enhancer	molregno	193410	N.OP(=O)(O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)P(=O)(O)O	706	3
194014	predicted	3.44558304939571	5.68826857948876	enhancer	molregno	194014	N.OP(=O)(O)C(F)(F)c1ccc2cc(ccc2c1)C(F)(F)P(=O)(O)O	706	3
193411	predicted	3.44558304939571	5.68826857948876	enhancer	molregno	193411	N.OP(=O)(O)C(F)(F)c1cccc2c(cccc12)C(F)(F)P(=O)(O)O	706	3
193411	predicted	3.44558304939571	5.68826857948876	enhancer	molregno	193411	N.OP(=O)(O)C(F)(F)c1cccc2c(cccc12)C(F)(F)P(=O)(O)O	706	3
642760	predicted	3.40597995682528	5.68826857948876	enhancer	molregno	642760	OP(=O)(O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)P(=O)(O)O	706	2
320823	predicted	4.3295	2.75008070368453	inhibitor	molregno	320823	NC(=N)NC(=O)c1oc(cc1)c2ccccc2F	2497	3
425081	predicted	4.39364585585493	2.89197013883537	inhibitor	molregno	425081	NC(=O)Nc1sc(cc1C(=O)N)c2ccc(F)cc2	3279	262
1366421	predicted	4.55114805086087	2.59929922518693	inhibitor	molregno	1366421	O=C1CCNC(=O)c2[nH]c3ccccc3c12	8138	2
2073200	predicted	4.32943540705996	2.8793806874541	inhibitor	molregno	2073200	Nc1ccc(O)c(c1)c2cc(ccn2)C(=O)O	11456	2
750503	predicted	3.01867424090287	5.01682320495519	enhancer	molregno	750503	OS(=O)(=O)c1ccc(cc1)N=Nc2ccccc2	5732	2
1844562	predicted	3	5.01963329771238	enhancer	molregno	1844562	COC(=O)[C@@H]1CSC(=N1)c2nc3ccc(O)cc3s2	10078	116
1844561	predicted	3	5.01963329771238	enhancer	molregno	1844561	COC(=O)[C@H]1CSC(=N1)c2nc3ccc(O)cc3s2	10078	116
853922	actual	3	5.57540779655652	enhancer	molregno	853922	Cc1ccccc1NC(=O)c2oc(cc2)[N+](=O)[O-]	2437	10
950336	actual	3	5.45425837176016	enhancer	molregno	950336	OC1=C(C(=O)N2CCCc3cccc1c23)[N+](=O)[O-]	5792	7
855492	actual	4.816	2.00043451177402	inhibitor	molregno	855492	Cc1ccc(cc1)S(=O)(=O)c2ccc(cn2)[N+](=O)[O-]	5764	27
356545	actual	6.3	2.00043451177402	inhibitor	molregno	356545	COc1ccc(c(n1)S(=O)(=O)c2ccccc2)[N+](=O)[O-]	1311	33
427806	predicted	4.6135	2.40527307340261	inhibitor	molregno	427806	CCc1nc(c2occc2)c3sccc3n1	3300	3
427757	predicted	4.6135	2.87431821832419	inhibitor	molregno	427757	CCc1nc(c2cocc2)c3sccc3n1	3299	3
866386	actual	6.235	2.00043451177402	inhibitor	molregno	866386	O=C(NC1=NCCS1)c2csc3ccccc23	5316	20
930015	actual	5.661	2.00043451177402	inhibitor	molregno	930015	CCN1\C(=C/2\SC(=S)NC2=O)\Sc3ccccc13	6131	6
952714	predicted	6.634	2.00043451177402	inhibitor	molregno	952714	Nc1cccc(c1)c2cn3cccnc3n2	6429	8
527111	predicted	4.31834072128328	2.78951222354789	inhibitor	molregno	527111	Nc1nc(N)c2c(ccc3ccccc23)n1	161	6
1293656	predicted	4.29225	3.25755785507669	inhibitor	molregno	1293656	Nc1cc2nc(cn2cn1)c3ccccc3	6429	10
22209	predicted	5.51175	2.61217471812514	inhibitor	molregno	22209	Nc1ccc2ccc3ccc(N)nc3c2n1	161	2
256996	predicted	3.12282823799132	5.03087694537552	enhancer	molregno	256996	Cc1cc(cc2ccc(O)nc12)n3cnnc3	1443	2
2081344	predicted	4.65311334451422	3.23010892808181	inhibitor	molregno	2081344	OC(=O)c1ccnc(N\N=C\c2ccccc2O)n1	11525	2
519411	actual	3	5	enhancer	molregno	519411	[O-][N+](=O)c1oc(\C=N\NC(=S)Nc2ccccc2)cc1	3752	26
1687365	actual	3	4.98262590393058	enhancer	molregno	1687365	Cc1ccc(cn1)C(=O)N\N=C/c2oc(cc2)[N+](=O)[O-]	3101	19
866344	predicted	4.95060491492665	2.22332591081724	inhibitor	molregno	866344	ONc1nc(\C=C(/O)\c2ccccc2)c(O)nc1N=O	5898	18
1007300	actual	3	5.05217801166507	enhancer	molregno	1007300	Cc1cc(C)n(n1)C(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]	7385	3
1748799	predicted	4.31243759108725	4.08186229016345	inhibitor	molregno	1748799	N\C(=N/OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2ccccn2	6285	2
1748799	predicted	4.31243759108725	4.08186229016345	inhibitor	molregno	1748799	N\C(=N/OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2ccccn2	6285	2
1748799	predicted	4.31243759108725	4.08186229016345	inhibitor	molregno	1748799	N\C(=N/OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2ccccn2	6285	2
1748794	predicted	3.13918759108725	4.98133642518498	enhancer	molregno	1748794	N\C(=N/OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])\c2cccnc2	6285	2
832561	actual	3	5.10473535052001	enhancer	molregno	832561	NC(=NOS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])c2ccncc2	6285	9
832561	actual	3	5.10473535052001	enhancer	molregno	832561	NC(=NOS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])c2ccncc2	6285	9
832561	actual	3	5.10473535052001	enhancer	molregno	832561	NC(=NOS(=O)(=O)c1ccc(cc1)[N+](=O)[O-])c2ccncc2	6285	9
136797	predicted	4.63905487595942	2.90633600403326	inhibitor	molregno	136797	CSc1nc(O)c2[nH]c(nc2n1)c3ccccc3	76	2
1569962	predicted	4.289	2.82915116448817	inhibitor	molregno	1569962	Cc1ccc(cc1)c2cnn3C(=O)NC(=S)Nc23	9275	2
295396	predicted	5.18301152808941	2.0562084169756	inhibitor	molregno	295396	Oc1nc(SCc2ccccc2)c3[nH]cnc3n1	1752	2
956669	actual	7.126	2.00043451177402	inhibitor	molregno	956669	CCSC1=NSC2=NC(=O)\C(=C/c3cccs3)\C(=N)N12	4705	14
1685626	predicted	6.27210841407085	2.55959600300632	inhibitor	molregno	1685626	N(\N=C\c1cccs1)c2nc3ccccc3[nH]2	3950	25
394476	predicted	4.4843581179503	3.00352173949336	inhibitor	molregno	394476	Nc1nc2cc(NC(=N)c3cccs3)ccc2s1	2989	3
1739032	predicted	5.34100850954476	3.4928464681267	inhibitor	molregno	1739032	O=C(Nc1ccccc1)Nc2ncnc3[nH]cnc23	9676	2
568491	predicted	4.4589418038272	2.33125511922306	inhibitor	molregno	568491	OC(=O)\C(=C\C(=O)c1cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c1)\O	3993	2
570725	predicted	3.23695549708373	5.15698897434672	enhancer	molregno	570725	Nc1ncc(C(=O)Nc2nc3ccccc3s2)c(N)n1	3995	4
165135	predicted	4.36452365565749	2.92836037006966	inhibitor	molregno	165135	Oc1[nH]c(Nc2cccc(CN=[N+]=[N-])c2)nc3ncnc13	1345	3
476115	predicted	4.91050054787772	2.87633478004371	inhibitor	molregno	476115	Oc1ccc(c(O)c1)c2ccccc2	3426	4
2089913	predicted	4.45225957407452	2.89968262851388	inhibitor	molregno	2089913	Oc1cccc(c1)c2cccc(O)c2	4367	2
117021	predicted	4.32781025203517	2.91086634515476	inhibitor	molregno	117021	Oc1ccc(cc1)c2ccc(O)cc2	1598	5
934706	actual	3	5.57540779655652	enhancer	molregno	934706	COc1ccc2cc(ccc2c1)C(=O)O	3285	6
248027	predicted	4.62310468824092	2.33452729482085	inhibitor	molregno	248027	Oc1ccc(Oc2ccc(O)cc2)cc1	1457	2
961914	predicted	5.216	2.00043451177402	inhibitor	molregno	961914	Oc1ccc(O)c(c1)S(=O)(=O)c2ccccc2	6739	11
1078909	predicted	3.15278491229497	5.10633130520189	enhancer	molregno	1078909	BrCCC(=O)Nc1cccc2cccnc12	7227	2
865149	predicted	5.02339786692453	2.46448362632587	inhibitor	molregno	865149	Brc1ccc(s1)C(=O)Nc2nc3CCCCc3s2	4943	30
2079161	predicted	4.42174976231624	3.25521589412559	inhibitor	molregno	2079161	CNc1nc2ccc(C)cc2n3c(Br)cnc13	11508	3
2079162	predicted	4.38294976231624	2.20122057049971	inhibitor	molregno	2079162	CNc1nc2cc(C)ccc2n3c(Br)cnc13	11508	3
875830	predicted	4.33462404440455	3.05968692038804	inhibitor	molregno	875830	Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)nc1O	4873	5
728375	predicted	4.64407096329982	2.30583660316182	inhibitor	molregno	728375	NS(=O)(=O)c1ccc(NC(=NNC(=O)c2oc(Br)cc2)S)cc1	5222	7
1175554	predicted	4.3465191910059	3.17712517084738	inhibitor	molregno	1175554	Cc1ncc([N+](=O)[O-])n1CC(=O)NS(=O)(=O)c2ccc(Br)cc2	7637	5
1685550	actual	3	5.23113882538659	enhancer	molregno	1685550	C\C(=N/NC(=O)c1ccc(Br)cc1)\Cn2cnc(n2)[N+](=O)[O-]	4853	6
2083290	predicted	4.3605	3.23598621844757	inhibitor	molregno	2083290	Clc1ccc2sc(nc2c1)C(=O)N3CCSCC3	11544	3
911452	actual	5.775	2.00043451177402	inhibitor	molregno	911452	Cl.FC(F)Sc1ccc(NC(=O)CN2C=CSC2=N)cc1	5051	9
2077744	predicted	4.51949984212942	3.68420717824047	inhibitor	molregno	2077744	CCOC(=O)C(C=O)c1ccc(cc1)C(F)(F)F	11493	4
2091381	predicted	5.08852885277882	4.18753682817667	inhibitor	molregno	2091381	FC(F)(F)C(F)(F)C(=O)CSCCc1ccccc1	11627	4
1057138	predicted	5.049	2.8398061384861	inhibitor	molregno	1057138	Nc1cccc(c1)c2ccccc2	5936	2
16238	predicted	4.35268166958893	3.35393658275803	inhibitor	molregno	16238	Nc1ccc2[nH]c3ccc(N)cc3c2c1	191	3
916126	actual	6.293	2.00043451177402	inhibitor	molregno	916126	Nc1cc(ccc1Nc2ccccc2)[N+](=O)[O-]	5536	13
321033	predicted	5.01975	3.29558580621781	inhibitor	molregno	321033	NC(=N)NC(=O)c1oc(cc1)c2ccccc2	2497	3
1177928	predicted	3.95376523367448	5.20999024973452	enhancer	molregno	1177928	NC(=O)Nc1cc(sc1C(=O)N)c2ccccc2	7643	3
1277590	predicted	3.04547846901999	5.19672662916568	enhancer	molregno	1277590	Cc1ccnn1CC(=O)c2ccc(cc2)[N+](=O)[O-]	8034	3
1032477	actual	6.57	2.00043451177402	inhibitor	molregno	1032477	Nc1cc(ccc1Nc2ccc(O)cc2)[N+](=O)[O-]	5536	21
760544	actual	3	8.99995656838041	enhancer	molregno	760544	Nc1nc(cs1)c2ccc3NC(=O)CCc3c2	5662	13
1008328	actual	5.827	2.00043451177402	inhibitor	molregno	1008328	O=C(NCSc1ccncn1)c2ccccc2	5632	15
427805	predicted	4.58304827533015	2.44551488506716	inhibitor	molregno	427805	OCCNc1nc(c2cccs2)c3sccc3n1	3301	3
168499	predicted	4.37931407538713	3.5180431608732	inhibitor	molregno	168499	Cc1nc2ccccn2c1c3ccnc(N)n3	1532	3
842916	predicted	5.05779166666667	4.13575415187711	inhibitor	molregno	842916	Br.CCc1nnc2SCC(=Nn12)c3cccc(c3)[N+](=O)[O-]	6300	8
842916	predicted	5.05779166666667	4.13575415187711	inhibitor	molregno	842916	Br.CCc1nnc2SCC(=Nn12)c3cccc(c3)[N+](=O)[O-]	6300	8
968340	actual	5.221	2.00043451177402	inhibitor	molregno	968340	CCc1nnc2SCC(=Nn12)c3ccc(cc3)[N+](=O)[O-]	6300	5
146374	predicted	4.4704954849683	3.17426795044655	inhibitor	molregno	146374	Cc1ccc2[nH]c(Sc3c(ncn3C)[N+](=O)[O-])nc2c1	1324	6
565841	predicted	3.06190345034553	5.389614198369	enhancer	molregno	565841	CCN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3occc3	3856	4
1834200	predicted	4.734	2.99958447279507	inhibitor	molregno	1834200	C1CN=C2N(C1)Sc3cc(ccc23)n4ccnn4	10018	2
1423519	predicted	3.1206547367176	6.08545157531361	enhancer	molregno	1423519	Cc1nn(C)c([N-]C(=O)Nc2ccc(cc2)[N+](=O)[O-])c1[N+]#N	8749	2
546466	predicted	4.75080927771128	3.18367379734674	inhibitor	molregno	546466	Cl.Cl.NNC(=O)c1n[nH]c2c3nc4ccccc4c3c(NN)nn12	1309	2
418311	predicted	4.63125	2.89124497481694	inhibitor	drug	4-PHENOXYANILINE	Nc1ccc(Oc2ccccc2)cc1	3105	2
1083500	predicted	4.35487192109858	3.86364727471942	inhibitor	molregno	1083500	O=C1C=CN(Cc2ccccc2)C=C1	7362	2
1558888	predicted	3.06674390451566	5.10558403947564	enhancer	molregno	1558888	COCNC1=CC(=O)c2ccccc2C1=O	9195	2
645914	actual	3	5.26884531229258	enhancer	molregno	645914	CC(=O)Oc1ccc2C(=CC(=O)Nc2c1)C	4420	5
515124	predicted	4.847	3.12246515273134	inhibitor	molregno	515124	CN1C(=S)S\C(=C/Cc2ccccc2)\C1=O	3531	2
616846	predicted	5.186	2.40527307340261	inhibitor	molregno	616846	CS(=O)(=O)Nc1ccncc1Nc2cccc(Br)c2	4291	3
616919	predicted	5.186	2.9148963936247	inhibitor	molregno	616919	CS(=O)(=O)Nc1ccncc1Nc2ccc(Br)cc2	4291	3
486782	predicted	4.33425	2.80311623576216	inhibitor	molregno	486782	COC(=O)c1cc(NC(=O)CBr)cc(c1)C(=O)NC(=O)N	3488	2
527839	predicted	4.36446064819946	2.86806283363379	inhibitor	molregno	527839	COCc1nc(N)nc(N)c1c2ccc(Cl)c(Cl)c2	3954	2
843444	actual	6.2	2.00043451177402	inhibitor	molregno	843444	CC(=O)N1CCN=C1SCc2c(F)cccc2Cl	5380	6
556053	predicted	4.58167464347437	2.13421479910538	inhibitor	molregno	556053	CNC(=O)c1ccc([nH]1)c2cc(Cl)ccc2N	3796	2
1161264	predicted	3.01749004353713	5.59335096406969	enhancer	molregno	1161264	[O-][N+](=O)c1nc(Cl)c2ncn([C@@H]3C[C@H]4CC[C@@H]3C4)c2n1	7554	2
2078105	predicted	3.14726856327177	5.68613064784892	enhancer	molregno	2078105	Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@](O)(C#C)[C@H]3O)c2n1	67	2
1098342	predicted	4.5755594734352	4.27139907864672	inhibitor	molregno	1098342	CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=[N+]=[N-].CCS(=O)(=O)O	7265	16
87035	predicted	4.34872628104242	3.00131210594309	inhibitor	molregno	87035	CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=[N+]=[N-]	1857	9
792805	actual	5.541	2.00043451177402	inhibitor	molregno	792805	CSc1nccn1CC(=O)Nc2ccc(F)cc2	5051	3
1623156	predicted	4.38510554402207	2.85967560471457	inhibitor	molregno	1623156	Cc1nc(NC(=S)Nc2ccc(F)cc2)sc1C(=O)NN	5014	8
196204	predicted	3.00530784683731	5.01917820562987	enhancer	molregno	196204	COc1c(I)cc(Cc2cnc(N)nc2N)cc1I	714	5
486918	predicted	4.33425	3.01830356613379	inhibitor	molregno	486918	COC(=O)c1cc(NC(=O)CI)cc(c1)C(=O)NC(=O)N	3488	2
113420	predicted	3.09352050733526	6.31757757064039	enhancer	molregno	113420	C[n+]1ccccc1c2ccccc2	1838	3
112747	predicted	3.09926051438001	6.31757757064039	enhancer	molregno	112747	C[n+]1cccc(c1)c2ccccc2	1793	3
112861	predicted	3.0731851725668	6.34591559544112	enhancer	molregno	112861	C[n+]1ccc(cc1)c2ccccc2	1793	11
1036066	actual	3	5.15806815492241	enhancer	molregno	1036066	Nc1c2CCCc2nc3ccccc13.OC(=O)\C=C\C(=O)O	5381	9
36986	predicted	5.21875	3.71149859104802	inhibitor	molregno	36986	Nc1ccc2cnccc2c1CC=C	37	2
914146	actual	5.603	2.00043451177402	inhibitor	molregno	914146	Nc1cccc(Nc2ccccc2)c1	2160	13
16576	predicted	4.41620465960952	3.20111868714602	inhibitor	drug	BENZIDINE	Nc1ccc(cc1)c2ccc(N)cc2	505	8
971236	predicted	5.58925176056338	3.26511204351015	inhibitor	molregno	971236	Nc1ccccc1Nc2ccccc2	4738	27
897089	predicted	4.49051818181818	2.42620713190481	inhibitor	molregno	897089	O.Cl.CC1=NCCc2c1[nH]c3cc(O)ccc23	373	23
444924	predicted	4.50837078651685	2.67400244036261	inhibitor	drug	HARMALOL HYDROCHLORIDE	Cl.CC1=NCCc2c1[nH]c3cc(O)ccc23	373	19
1688918	predicted	4.39120010044425	2.89493661406662	inhibitor	molregno	1688918	COc1ccc(cc1)\N=C\c2ccc[nH]2	6467	5
211932	predicted	4.63865051822321	2.49893207975835	inhibitor	drug	HARMALOL	CC1=NCCc2c1[nH]c3cc(O)ccc23	373	98
313704	predicted	3	5.25788623111393	enhancer	molregno	313704	Cc1cn2CCNC(=O)c3cccc1c23	2438	2
814657	actual	4.808	2.00043451177402	inhibitor	molregno	814657	[O-][N+](=O)c1ccc2[nH]c3CCCCc3c2c1	4765	14
378513	predicted	3.00575016740708	5.12688776242443	enhancer	molregno	378513	COc1ccc(CC(=O)Nc2nccs2)cc1	2892	2
2029467	predicted	3	5.21170295409231	enhancer	molregno	2029467	COc1ccc(cc1)c2csc(CC(=O)N)n2	10885	2
1079925	predicted	5.356	2.00043451177402	inhibitor	molregno	1079925	Cl.Cc1nccn1CC(=O)c2ccc(O)c(O)c2	4228	8
873230	actual	3	8.99995656838041	enhancer	molregno	873230	COC(=O)CC1=NN(C(=O)C1)c2ccccc2	6423	11
92882	predicted	4.55420748875055	3.00026467590165	inhibitor	molregno	92882	NC(=O)N(O)Cc1oc(Sc2ccccc2)cc1	2224	2
2002181	predicted	4.8885	3.82519484231405	inhibitor	molregno	2002181	Oc1ccc(cc1O)S(=O)(=O)NNS(=O)(=O)c2ccc(O)c(O)c2	11180	2
1025608	actual	5.205	2.00043451177402	inhibitor	molregno	1025608	Cc1ccc(NC(=O)Nc2cccs2)cc1	5968	21
378493	predicted	3.22529909097829	5.07360753009833	enhancer	molregno	378493	Cc1csc(NC(=O)Cc2ccccc2)n1	2893	2
747370	actual	6.29	2.00043451177402	inhibitor	molregno	747370	Cc1ccc(cc1)c2cn3CCSc3n2	5302	14
1524650	predicted	3.14016367961084	5.10432526095799	enhancer	molregno	1524650	[Br-].Cn1c[n+](CC(=O)c2ccccc2)cc1[N+](=O)[O-]	9120	4
761552	actual	3	5.52476288915489	enhancer	molregno	761552	Cc1nc(N)ncc1C(=O)Nc2ccccc2	6793	3
420235	predicted	4.39937112082036	2.41382530565514	inhibitor	molregno	420235	Nc1cc(ccn1)c2cc3C(=O)NCCc3[nH]2	2896	3
254536	predicted	3.28075	5.2985345555083	enhancer	molregno	254536	Nc1nc(O)c2[S+]([O-])C(CNc2n1)c3ccccc3	1901	2
824271	predicted	4.53474429630902	3.37152028630259	inhibitor	molregno	824271	NC(=NO)c1cccn1Cc2ccccc2[N+](=O)[O-]	6448	6
824271	predicted	4.53474429630902	3.37152028630259	inhibitor	molregno	824271	NC(=NO)c1cccn1Cc2ccccc2[N+](=O)[O-]	6448	6
824271	predicted	4.53474429630902	3.37152028630259	inhibitor	molregno	824271	NC(=NO)c1cccn1Cc2ccccc2[N+](=O)[O-]	6448	6
548346	predicted	4.39535602492206	2.97837103521164	inhibitor	molregno	548346	Br.Oc1nc2cc(CN3CCC3)c(cc2nc1O)[N+](=O)[O-]	926	12
284421	predicted	3.39502771190504	5.0798714523728	enhancer	molregno	284421	COC(=O)\C=C/CN1C(=O)N(C)c2nccnc2C1=O	1634	2
1752654	predicted	4.29081511066502	3.26621664008741	inhibitor	molregno	1752654	Cn1c(SCCOc2ccc(cc2)[N+](=O)[O-])ncc1[N+](=O)[O-]	9798	2
1577796	predicted	5.48568759108725	2.88402335318994	inhibitor	molregno	1577796	CCCCNC1=NC(=O)c2cc(cc(c2S1)[N+](=O)[O-])[N+](=O)[O-]	9314	2
1577797	predicted	5.20475	2.83510762894826	inhibitor	molregno	1577797	CC(C)CNC1=NC(=O)c2cc(cc(c2S1)[N+](=O)[O-])[N+](=O)[O-]	9314	2
776982	actual	7.693	2.00043451177402	inhibitor	molregno	776982	COc1ccc(CSc2[nH]c(C)nc2[N+](=O)[O-])cc1[N+](=O)[O-]	6732	2
850962	predicted	4.48759739461922	2.59481824955577	inhibitor	molregno	850962	CCn1c(S)nnc1c2c[nH]c3ccccc23	5538	10
843627	actual	5.782	2.00043451177402	inhibitor	molregno	843627	Sc1ncnc2c(C#N)c3CCCCCn3c12	5958	18
519955	predicted	4.74128867192686	3.89090220516532	inhibitor	molregno	519955	Nc1ncnc2c1nc(c3oc(cc3)P(=O)(O)O)n2C4CC4	3679	2
190575	predicted	4.5803094734352	3.07735349049198	inhibitor	molregno	190575	Nc1nc(O)c2ncn(Cc3ccc(cc3)P(=O)(O)O)c2n1	1169	2
1423518	predicted	3	5.06297586194091	enhancer	molregno	1423518	Cc1nn(C)c([N-]C(=O)Nc2ccccc2)c1[N+]#N	8749	2
1445402	predicted	4.48188291801817	3.08235962296578	inhibitor	molregno	1445402	CNS(=O)(=O)c1cncc(c1)c2ccn3nc(N)nc3c2	8851	3
1632120	predicted	4.4645	4.15013941590522	inhibitor	molregno	1632120	Nc1ncnc2c1c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3N=[N+]=[N-])C#N	67	4
922325	predicted	3.01373475517036	5.31672484900836	enhancer	molregno	922325	[Cl-].COC(=O)C[n+]1cccc2ccccc12	4668	16
46200	predicted	3.52324905163541	5.14074768024395	enhancer	molregno	46200	CC(=O)NCCc1c[nH]c2ccc(Br)cc12	504	3
58066	predicted	3.92832708514827	5.67761048138989	enhancer	molregno	58066	CC(=O)NCCc1c(Br)[nH]c2ccccc12	504	4
91969	predicted	4.89984941235771	3.91855928229569	inhibitor	molregno	91969	Brc1cc(N2CCNCC2)c3occc3c1	678	2
2082263	predicted	4.44458013320171	2.90040550669349	inhibitor	molregno	2082263	CCCC1Cc2cc(O)c(Br)c(O)c2C(=O)O1	11561	2
785101	predicted	3.15141352011971	5.2680131767831	enhancer	molregno	785101	CC1SCC(=NOCc2c(Cl)cccc2Cl)CS1	5929	6
926109	predicted	6.142	2.00043451177402	inhibitor	molregno	926109	CN(C)C(=O)c1c(C)n(O)c2ccc(Cl)cc12	6976	3
902889	actual	3	5.06963592814139	enhancer	molregno	902889	Clc1ccccc1NC(=O)CC2SCCNC2=O	6606	3
1022989	predicted	4.35525170433494	2.43874877682616	inhibitor	molregno	1022989	CC(=O)N1CCN=C1SCc2cccc(Cl)c2	5380	3
793434	predicted	4.35714285714286	2.42712656531742	inhibitor	molregno	793434	CC(=O)N1CCN=C1SCc2ccccc2Cl	5380	5
1111837	predicted	4.92480334727519	3.04316298441822	inhibitor	molregno	1111837	CC(C)(C)c1ccc(cc1)\N=C\2/SSN=C2Cl	7372	2
734297	actual	5.812	2.00043451177402	inhibitor	molregno	734297	Cn1c(S)nnc1CCNC(=O)c2ccc(Cl)cc2	6679	7
1093177	predicted	4.52830691801967	2.93607647586529	inhibitor	molregno	1093177	Cn1c(S)nnc1CCNC(=O)c2ccccc2Cl	6679	2
1585153	predicted	4.605	4.01215754352013	inhibitor	molregno	1585153	CN(Cc1ccc(Cl)s1)c2cc(C)nc3nc(N)nn23	9348	2
2090892	predicted	5.25775066962833	3.45105389470803	inhibitor	molregno	2090892	CC\C(=C/c1ccc(Cl)cc1)\C(=O)C	11630	2
820835	actual	3	8.99995656838041	enhancer	molregno	820835	[O-][N+](=O)c1oc(cc1)C(=O)NC2CCCC(C2)C(F)(F)F	6068	12
2091378	predicted	5.5246875	3.25097545282046	inhibitor	molregno	2091378	COc1ccc(CCSCC(=O)C(F)(F)F)cc1	11628	4
1111387	actual	5.171	2.00043451177402	inhibitor	molregno	1111387	CC(=O)N1CCN=C1SCc2cccc(F)c2	5380	2
856642	predicted	4.64237852959259	2.83519087404841	inhibitor	molregno	856642	CC(=O)N1CCN=C1SCc2ccc(F)cc2	5380	5
1004661	actual	4.858	2.00043451177402	inhibitor	molregno	1004661	CC(=O)N1CCN=C1SCc2ccccc2F	5380	4
580584	predicted	4.29389155886285	3.18021445992661	inhibitor	molregno	580584	Cn1cnc(CSCc2ccc(I)cc2)c1	4065	2
580510	predicted	4.29389155886285	3.44518212564019	inhibitor	molregno	580510	Cn1cncc1CSCc2ccc(I)cc2	4066	2
219225	predicted	4.77649796817188	3.16449634360207	inhibitor	molregno	219225	Nc1c2CCCCc2nc3ncccc13	537	2
1268450	predicted	4.30265948967333	3.87770431547214	inhibitor	molregno	1268450	CN(C)c1ccc(\C=C(/C#N)\C(=O)N)cc1	7977	2
1672383	predicted	4.51712815077426	4.41840033300486	both	molregno	1672383	Nc1ccc(Oc2ccc(N)c(N)c2)cc1	7026	5
1001200	actual	3	5.03476210625921	enhancer	molregno	1001200	O=C(Nc1ccc2[nH]ncc2c1)C3CCC3	6837	5
83002	predicted	3	5.81164639696453	enhancer	molregno	83002	CCc1ccc(Nc2cc(O)nc(O)n2)cc1	57	3
205994	actual	3	6.12338490853968	enhancer	molregno	205994	Cc1ccc(Nc2cc(O)nc(O)n2)c(C)c1	1498	4
812000	predicted	6.358	2.00043451177402	inhibitor	molregno	812000	Cc1ccc(NNC(=O)c2oncc2)cc1C	5082	11
957878	predicted	5.458	2.00043451177402	inhibitor	molregno	957878	Cc1ccc(NNC(=O)c2oncc2)c(C)c1	5082	9
1412744	predicted	4.81031414665188	2.51265294231735	inhibitor	molregno	1412744	[O-][N+](=O)c1ccc(NC2(CCCC2)C#N)cc1	8703	2
759895	predicted	4.841	2.00043451177402	inhibitor	molregno	759895	NC(=O)c1c2CCCCc2sc1NC(=O)CC#N	2921	12
288214	predicted	3	5.14049680168361	enhancer	molregno	288214	COc1cccc(CSc2nnc(NC(=O)C)s2)c1	2173	2
1961714	predicted	3.01143937264017	5.37738614688067	enhancer	molregno	1961714	COC1=NN(Cc2cccc(NC(=O)C)c2)C(=O)O1	10818	2
1961713	predicted	3.01143937264017	5.10095541440625	enhancer	molregno	1961713	COC1=NN(Cc2ccccc2NC(=O)C)C(=O)O1	10818	2
1425463	predicted	4.46727066756488	2.79685364388327	inhibitor	molregno	1425463	[O-][N+](=O)c1ccc(SC(=S)N2CCCCC2)c(c1)[N+](=O)[O-]	8763	3
340027	predicted	3.11092437480818	5.09847991764035	enhancer	molregno	340027	CCCOC(=O)CCSc1nnc(s1)c2ccc(s2)[N+](=O)[O-]	2617	2
137973	predicted	3	5.14203181432924	enhancer	molregno	137973	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)[N+](=O)[O-]	1282	5
17804	predicted	3.07784270725055	5.14203181432924	enhancer	molregno	17804	CC(=O)NCC1CN(C(=O)O1)c2cccc(c2)[N+](=O)[O-]	1282	3
1022739	actual	3	8.99995656838041	enhancer	molregno	1022739	COc1cc(c(C(=O)N2CCOCC2)c(c1)[N+](=O)[O-])[N+](=O)[O-]	55	3
1023356	predicted	4.30032767465847	2.68787355458028	inhibitor	molregno	1023356	CCc1cc(O)nc(SCc2cccnc2)n1	1692	2
882456	actual	5.138	2.00043451177402	inhibitor	molregno	882456	COc1cccc(c1)c2nnc(S)n2CC=C	5388	7
835816	predicted	4.66254520871158	2.12849351545463	inhibitor	molregno	835816	COc1ccccc1c2nnc(S)n2CC=C	5360	8
929978	actual	6.468	2.00043451177402	inhibitor	molregno	929978	CC(=O)Nc1ccc2c(c1)nc3CSCCn23	4827	5
876638	actual	5.927	2.00043451177402	inhibitor	molregno	876638	Cc1nc(SCc2cccnc2)nc(O)c1C	5151	4
932821	actual	6.221	2.00043451177402	inhibitor	molregno	932821	CC(=NNc1nc(cs1)c2ccccc2)C	5160	18
999297	actual	3	5.2498774732166	enhancer	molregno	999297	CSc1sc(c2CCC=Cc12)c3nnc(S)n3C	5405	16
784904	predicted	4.42884445999423	2.32822863297467	inhibitor	molregno	784904	Nc1[nH]nc(c1C#N)c2cc3CCCCc3[nH]2	5358	13
496775	predicted	4.48129842094147	3.71532475311741	inhibitor	molregno	496775	C\N=C(\NNS(=O)(=O)c1ccccc1)/c2cnccn2	3664	3
1089303	actual	3	5.15806815492241	enhancer	molregno	1089303	COc1cccc(c1)N=NC2C(=NN(C(=S)N)C2=O)C	5749	6
1037396	predicted	3.55343685367441	5.13622901475968	enhancer	molregno	1037396	COc1ccccc1N=NC2C(=NN(C(=S)N)C2=O)C	5749	16
745024	actual	3	5.05217801166507	enhancer	molregno	745024	[O-][N+](=O)c1ncn(CC(=O)NCCc2ccccc2)n1	6399	6
324288	predicted	3	5.08431077673377	enhancer	molregno	324288	CC(=O)N1CCN(CC1)c2nnc(s2)c3oc(cc3)[N+](=O)[O-]	2517	2
2018786	predicted	3.14119748088214	5.57575693066619	enhancer	molregno	2018786	Nc1n[nH]c(NCCO)c1c2nc3ccccc3s2	11036	2
1680075	actual	3	5.06963592814139	enhancer	molregno	1680075	C\C(=N/NC(=O)c1ccc(C)cc1)\Cn2nnc(n2)[N+](=O)[O-]	4853	14
581721	predicted	5.05597685810222	2.07665822827843	inhibitor	molregno	581721	CCNc1ccc(O)c2ccccc12	4048	3
963407	predicted	4.53435360205983	2.9737708218129	inhibitor	molregno	963407	O=C1CCN(Cc2ccccc2)C=C1	6607	3
854091	actual	3	5.14017870316504	enhancer	molregno	854091	CC(=O)c1c(C)n(C)c2ccc(O)cc12	6695	4
777406	actual	6.928	2.00043451177402	inhibitor	molregno	777406	COC(=O)\C=C\S(=O)(=O)c1ccc(NC(=O)C)cc1	5113	17
855367	actual	3	5.06963592814139	enhancer	molregno	855367	CCN1C=Cc2cc(OC)ccc2C1=S	5543	13
1973474	predicted	5.01650927771128	2.00043451177402	inhibitor	molregno	1973474	CCc1cncc(c1)c2sccc2C	2335	2
2018025	predicted	4.75475	3.23958134816191	inhibitor	molregno	2018025	C[C@]1(CCc2ccc(Cl)cc2Cl)COC(=N1)N	11249	2
891534	actual	4.545	2.00043451177402	inhibitor	molregno	891534	Cc1nn(Cc2ccc(Cl)cc2)c(C)c1N	7039	3
890536	actual	5.393	2.00043451177402	inhibitor	molregno	890536	Clc1ccc2[nH]c(nc2c1)N3CCCCC3	5320	15
1027484	actual	3	5.21260809288144	enhancer	molregno	1027484	[O-][N+](=O)c1ccc(NC(=O)CN2CCCC2)c(Cl)c1	7743	2
195831	predicted	4.87751837901751	4.45013613014484	inhibitor	molregno	195831	Cc1cc(Cc2cnc(N)nc2N)cc(Cl)c1N	665	2
775532	actual	3	5.36797678529459	enhancer	molregno	775532	COc1ccc(NC(=O)C2CCCO2)cc1Cl	6501	7
372512	predicted	3.05290739610867	5.10608341462171	enhancer	molregno	372512	O[C@@H]1[C@@H](COP2OCCC(F)(F)O2)O[C@@H](N3CNC(=O)C(=C3)F)C1=O	2847	2
1209459	predicted	3.00861001056713	6.20533670450017	enhancer	molregno	1209459	Cc1cc(C)[n+](C)c2ccccc12	1801	2
37825	predicted	4.4115	4.27488284922172	inhibitor	molregno	37825	CCCc1c(N)ccc2cnccc12	60	2
881778	actual	3	5.23113882538659	enhancer	molregno	881778	CC(=O)NCc1ccc2[nH]c(C)cc2c1	5403	10
142030	predicted	4.37969647734599	3.52006057744569	inhibitor	molregno	142030	OCC(O)CNc1ccnc2ccccc12	607	8
777719	actual	3	6.38021124171161	enhancer	molregno	777719	COCCNS(=O)(=O)c1cccc2cccnc12	6949	4
996975	actual	3	5.41017446508905	enhancer	molregno	996975	CSc1nc2cc(ccc2s1)S(=O)(=O)N3CCOCC3	5938	3
975291	actual	5.477	2.00043451177402	inhibitor	molregno	975291	CC(=O)c1ccc(cc1)S(=O)(=O)N2CCNC(=O)C2	7237	6
854907	actual	3	5.32735893438633	enhancer	molregno	854907	CCOC(=S)SCc1cn2cccc(C)c2n1	5198	11
723107	actual	3	5.12240640009291	enhancer	molregno	723107	CSc1nc2CCCCCc2cc1C#N	7002	4
1318653	predicted	5.4675	3.2914205580807	inhibitor	molregno	1318653	CC(C)C1SCc2nc3ccccc3n12	8411	2
995200	actual	5.033	2.00043451177402	inhibitor	molregno	995200	CN1CCCNc2nc3ccccc3nc12	4703	10
872300	predicted	4.49043540705996	2.54393190875257	inhibitor	molregno	872300	Nc1ccc(Oc2ccc(N)c(N)c2)cc1N	7026	2
490932	predicted	4.38003044072272	2.87196976522409	inhibitor	molregno	490932	CN1CCCC(=C1)N=Nc2cccc(c2)[N+](=O)[O-]	3624	2
490933	predicted	4.40036790155927	2.85778421270719	inhibitor	molregno	490933	CN1CCCC(=C1)N=Nc2ccc(cc2)[N+](=O)[O-]	3624	3
442756	predicted	4.62287012006565	2.77157190277608	inhibitor	drug	THIOPHANATE METHYL	COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC	3452	37
743810	actual	3	5.12240640009291	enhancer	molregno	743810	CN1CCN(CC1)C(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]	409	4
1615699	predicted	3.02028717514423	5.88725470032891	enhancer	molregno	1615699	OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccccn3	422	2
1992457	predicted	3.16856888691997	5.36412498431394	enhancer	molregno	1992457	OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccccn3	422	3
1615698	predicted	3.17062054263179	5.88725470032891	enhancer	molregno	1615698	OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3cccnc3	422	2
1992456	predicted	3.2947951383046	5.36412498431394	enhancer	molregno	1992456	OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3cccnc3	422	3
1992508	predicted	3.14201022600963	5.36412498431394	enhancer	molregno	1992508	OS(=O)(=O)ON1C2CC[C@H](N(C2)C1=O)C(=O)Nc3ccncc3	422	3
1615697	predicted	3.01783563033682	5.88725470032891	enhancer	molregno	1615697	OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccncc3	422	2
842899	actual	3	5.01737409606942	enhancer	molregno	842899	S=C(Nc1ccc2nsnc2c1)N3CCCCC3	4918	18
759765	actual	6.291	2.00043451177402	inhibitor	molregno	759765	Nc1nc(C2CC2)c(Sc3sc(N)nc3C4CC4)s1	5273	18
535016	predicted	4.59036427017715	3.54382171898581	inhibitor	molregno	535016	CC(C)n1ncc2c1ccc3nc(N)nc(N)c23	3913	3
972545	actual	3	5.10473535052001	enhancer	molregno	972545	Br.[O-][N+](=O)c1cccc(c1)n2nnnc2CN3CCCC3	7792	3
17810	predicted	3.82275	5.50114627266338	enhancer	molregno	17810	Nc1ncnc2c1c(C#N)c(N)n2C3OC(CO)C(O)C3O	967	71
604672	predicted	3.82275	5.49515418663317	enhancer	molregno	604672	Nc1ncnc2c1c(C#N)c(N)n2C3O[C@H](CO)[C@@H](O)[C@H]3O	967	2
1321310	predicted	4.02525	5.4010517325948	enhancer	molregno	1321310	Nc1nc(nc2c1ncn2C3OC(COS(=O)(=O)N)C(O)C3O)C#C	67	59
353158	predicted	4.83195532420874	3.50236832641466	inhibitor	molregno	353158	NC(=O)C1CCCN(C1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-]	2700	2
353129	predicted	4.83195532420874	3.50236832641466	inhibitor	molregno	353129	NC(=O)C1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-]	2701	2
542586	predicted	4.73659466702137	3.03369056867714	inhibitor	molregno	542586	CC1(C)NC(=NC(=N1)N)NOCc2ccc(Cl)c(Cl)c2	3955	2
11169	predicted	4.36112779226757	3.44473939714983	inhibitor	drug	CHLORPHENACYL	OC(=O)Cc1ccc(cc1)N(CCCl)CCCl	560	4
43348	predicted	3	5.37713874242633	enhancer	molregno	43348	OC(=O)CSC(CCNC(=O)N(CCCl)N=O)N1C=C(F)C(=O)NC1=O	77	3
999958	actual	3	6.19497660321606	enhancer	molregno	999958	Clc1ccccc1NC(=S)NCC2CCCO2	6734	5
892851	actual	6.488	2.00043451177402	inhibitor	molregno	892851	Nc1n[nH]c(n1)N2CCN(CC2)c3ccc(Cl)cc3	6522	2
729425	actual	5.903	2.00043451177402	inhibitor	molregno	729425	Nc1n[nH]c(n1)N2CCN(CC2)c3cccc(Cl)c3	6522	4
759430	actual	4.948	2.00043451177402	inhibitor	molregno	759430	CCCc1ccc(cc1)c2cc(N)[nH]n2	4780	10
828588	actual	5.214	2.00043451177402	inhibitor	molregno	828588	Cl.COc1ccc2[nH]c(nc2c1)N3CCCC3	5320	7
828588	actual	5.214	2.00043451177402	inhibitor	molregno	828588	Cl.COc1ccc2[nH]c(nc2c1)N3CCCC3	5320	7
986940	actual	3	5.47712125471966	enhancer	molregno	986940	CC(C)(C)C(=O)Nc1cccc2[nH]ncc12	6711	3
1699456	actual	5.575	2.00043451177402	inhibitor	molregno	1699456	Cc1ccc(N\N=C/2\CCCNC2=O)cc1	6345	12
1679447	actual	6.205	2.00043451177402	inhibitor	molregno	1679447	CC1CC\C(=N\Nc2ccccc2)\C(=O)N1	6421	5
927076	actual	4.87	2.00043451177402	inhibitor	molregno	927076	CC(=O)N1CCC(=NNC(=O)c2cccs2)CC1	5896	8
918619	actual	5.481	2.00043451177402	inhibitor	molregno	918619	Nc1nc2ccc(cc2s1)S(=O)(=O)N3CCCCC3	6321	21
160186	predicted	4.82132119421659	2.74116471690044	inhibitor	molregno	160186	CSc1nc(nc(OCC(=O)O)c1C#N)C(C)(C)C	532	3
236510	predicted	3	5.20878389995533	enhancer	molregno	236510	CN(C)CCS(=O)(=O)c1c(no[n+]1[O-])c2ccccc2	1985	2
236511	predicted	3	5.20973308183465	enhancer	molregno	236511	CN(C)CCS(=O)(=O)c1no[n+]([O-])c1c2ccccc2	1985	2
992435	actual	3	5.05217801166507	enhancer	molregno	992435	CCC(CC)NC1=NS(=O)(=O)c2cc(ccc12)[N+](=O)[O-]	6408	6
432401	predicted	3.0849184406887	5.15698962786159	enhancer	molregno	432401	NCC(=O)N[C@@H]1CO[C@@H](OC1)c2ccc(cc2)[N+](=O)[O-]	3012	2
2081473	predicted	5.39075	2.56931867517349	inhibitor	molregno	2081473	CC(C)NC(=O)Nc1nc2ccc(C)cc2s1	11509	2
756602	actual	5.249	2.00043451177402	inhibitor	molregno	756602	Sc1nnc(c2occc2)n1C3CCCCC3	6078	12
671504	predicted	3.01556854145011	5.04085136485788	enhancer	molregno	671504	COc1ccc2nc(N\C(=N\C)\N)nc(C)c2c1	4120	3
72900	predicted	3.14245233003611	5.9513427613297	enhancer	molregno	72900	Nc1nc(N)c2cc(ccc2n1)S(=O)(=O)N3CCSCC3	651	5
548767	predicted	4.42171897598265	3.15566134098281	inhibitor	molregno	548767	Cl.CN\C(=N\C)\Nc1nnc(s1)c2ccccc2C	1344	2
322564	predicted	3.51825	5.37835151073529	enhancer	molregno	322564	CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4nnnc1c24	67	6
4657	predicted	4.43956561562634	3.07538648099867	inhibitor	molregno	4657	COc1ccc(CC(=C=C)CN)cc1	1667	3
575571	predicted	4.36004166666667	3.59929439791251	inhibitor	molregno	575571	CC1=CC(C)(C)Nc2ccc(O)cc12	4011	3
1734037	predicted	4.61692470617885	3.09809277689334	inhibitor	molregno	1734037	Br.Oc1cc2CCN3CCCC3c2cc1O	9630	4
603564	predicted	4.58960036327673	3.33084372511914	inhibitor	molregno	603564	CCOc1ccc(cc1)C2CNC(=O)CS2	4242	3
1413479	predicted	4.45575	3.03617469736458	inhibitor	molregno	1413479	CC(C)C[C@H]1COc2cc(Br)ccc2S(=O)(=O)N1	8706	3
685332	predicted	3	5.34538568873353	enhancer	molregno	685332	CCN1CNC(=NC1)SCc2ccc(Cl)cc2	4480	2
1486645	predicted	4.35804697970367	3.18868523140362	inhibitor	molregno	1486645	COC1(CN\C(=N/[N+](=O)[O-])\N(Cc2ccc(Cl)nc2)C1)OC	8947	2
802098	actual	3	8.99995656838041	enhancer	molregno	802098	CC(C)NC(=O)CSCc1ccccc1Cl	6039	5
198413	predicted	3.05290739610867	5.15008645531693	enhancer	molregno	198413	C\N=C(\S)/[C@@]1(CCCCS1(=O)=O)c2cccnc2	91	2
1085060	actual	3	5	enhancer	molregno	1085060	Cc1ccccc1NC(=O)NC2CCS(=O)(=O)C2	7367	3
922422	predicted	3.15246572282028	5.02972504571087	enhancer	molregno	922422	CC1CCCN(C1)S(=O)(=O)c2cccc(c2)[N+](=O)[O-]	6118	5
915596	actual	3	5.50060235056919	enhancer	molregno	915596	[O-][N+](=O)c1cccc(c1)S(=O)(=O)N2CCCCCC2	646	4
26945	predicted	5.41714949570333	3.1564385169988	inhibitor	molregno	26945	CCCn1c(SC)nc2c(C)cccc12	683	2
885499	actual	6.767	2.00043451177402	inhibitor	molregno	885499	Cl.CN(C)CCCSc1nc2ccccc2s1	5494	14
1153661	predicted	3.6913959781507	5.43211064838137	enhancer	molregno	1153661	[O-]S(=O)(=O)c1ccccc1.N#CC[N+]2(Cc3ccccn3)CCCC2	6843	3
816927	actual	3	5.14017870316504	enhancer	molregno	816927	Nc1cccc2c1nnn2C3OC(CO)C(O)C(O)C3O	67	3
437456	predicted	3.02780831914275	5.05700666678206	enhancer	molregno	437456	Cc1c(Cc2cnc(N)nc2N)csc1CCO	3199	2
1792496	predicted	4.45425	2.7636523226914	inhibitor	molregno	1792496	Cc1cc(C)c(Nc2nc(N)nc(N)n2)c(C)c1	1498	7
1345918	predicted	3.09948500216801	5.6431794312219	enhancer	molregno	1345918	CNc1nc(N)nc2c1ncn2\C=C/3\CC3(CO)CO	8549	4
1681904	actual	3	5	enhancer	molregno	1681904	COc1ccc(\C=N\Nc2nnc(C)n2N)cc1OC	5020	16
1632113	predicted	3.82275	5.21339291287522	enhancer	molregno	1632113	N[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cc(C(=O)N)c3c(N)ncnc23	67	2
1825810	predicted	3.26221147968951	5.1949950982626	enhancer	molregno	1825810	Cl.OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C(=N)NO)c3\C(=N\O)\NC=Nc23	364	59
1487478	predicted	4.67232581710026	3.12262262093592	inhibitor	molregno	1487478	CCOP1(=S)Oc2ccc(Br)cc2CN1C(C)C	8957	3
945346	actual	3	5.14017870316504	enhancer	molregno	945346	COc1cc(N=C(S)NCCCO)c(OC)cc1Cl	5658	9
1617643	predicted	3.02300066962833	5.02756651758172	enhancer	molregno	1617643	COc1cc(cc(c1O)[N+](=O)[O-])C(O)P(=O)(O)CC[C@H](N)C(=O)O	9487	4
749230	predicted	6.225	2.00043451177402	inhibitor	molregno	749230	Cl.C1CCN=C(CC1)NNc2ccccc2	6663	8
1080769	predicted	5.976	2.00043451177402	inhibitor	molregno	1080769	CC(=O)N1CCN(CC1)c2ccc(N)cc2	4819	4
1241054	predicted	4.40185169625	2.76011523257843	inhibitor	molregno	1241054	NC(=NO)c1ccccc1N2CCCCC2	7790	2
1241054	predicted	4.40185169625	2.76011523257843	inhibitor	molregno	1241054	NC(=NO)c1ccccc1N2CCCCC2	7790	2
1241054	predicted	4.40185169625	2.76011523257843	inhibitor	molregno	1241054	NC(=NO)c1ccccc1N2CCCCC2	7790	2
206354	predicted	3	5.02663836447365	enhancer	molregno	206354	COc1ccc(cc1)S(=O)(=O)N2CCNCC2C(=O)NO	32	6
928722	actual	3	5.15806815492241	enhancer	molregno	928722	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)NCCN2CCOCC2	5902	4
21718	predicted	4.44875	3.05461867612115	inhibitor	molregno	21718	CC(C)CN1C2=NC(C)CN2C(=O)c3[nH]cnc13	58	2
551741	predicted	4.33025	3.02061719256381	inhibitor	molregno	551741	Cl.CSCC1NC(C(O)C1O)c2c[nH]c3c(N)ncnc23	1398	2
543810	predicted	4.33025	3.09750878288213	inhibitor	molregno	543810	Cl.CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23	1398	3
643288	predicted	4.33025	3.80555324041157	inhibitor	molregno	643288	CSCC1NC(C(O)C1O)c2c[nH]c3c(N)ncnc23	1398	2
669536	predicted	4.33025	3.84883786195032	inhibitor	molregno	669536	CSC[C@H]1N[C@H]([C@H](O)[C@@H]1O)c2c[nH]c3c(N)ncnc23	1398	3
468691	predicted	3.01755617685318	4.98931227742397	enhancer	molregno	468691	Nc1ncnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)c[nH]c12	3610	3
64115	predicted	3.0853646631799	5.11923735131182	enhancer	molregno	64115	OCCNc1ncnc2c1ncn2C3OC(CO)C(O)C3O	67	2
566980	predicted	3.88020532420874	5.2374365431882	enhancer	molregno	566980	[I-].C[N+]1(C)CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-]	2701	4
1581019	predicted	4.34837887131005	2.69883657325822	inhibitor	molregno	1581019	Nc1nc(N)c(c(OCC2CCCCC2)n1)[N+](=NC#N)[O-]	9333	3
607500	predicted	3.67511244057906	5.17249514431733	enhancer	molregno	607500	C\C=N\Nc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	67	4
353071	predicted	4.70854209394262	3.4082827430168	inhibitor	molregno	353071	CN(C)S(=O)(=O)N1CCN(CC1)[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-]	2702	2
255799	predicted	4.795	3.41222280109365	inhibitor	molregno	255799	Cc1cc(N)c(C)c2CC(C)(C)Oc12	1666	2
256105	predicted	4.73075	3.9116573463792	inhibitor	molregno	256105	Cc1cc2OC(C)(C)Cc2c(C)c1N	1666	2
255800	predicted	4.795	3.41222280109365	inhibitor	molregno	255800	Cc1c(C)c2OC(C)(C)Cc2cc1N	1666	2
1704561	predicted	3.02855071593391	5.38461119288926	enhancer	molregno	1704561	Cl.Cl.CCN(CC)CCNC(=O)c1ccc([125I])nc1	3481	2
1216886	predicted	3.21204841773615	6.67997288045534	enhancer	molregno	1216886	Cc1cc[n+](cc1)C2CCCCC2	7850	4
894159	predicted	5.93925	3.45785885883748	inhibitor	molregno	894159	Nc1ccccc1NC2CCCCC2	5143	14
1204818	predicted	3.15278491229497	5.27074073022045	enhancer	molregno	1204818	O.CCN(CC)CCOC(=O)c1cccnc1.OC(=O)CC(O)(CC(=O)O)C(=O)O	7772	2
933326	predicted	3.13898754893181	5.42553071880445	enhancer	molregno	933326	CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O	6534	6
1018108	predicted	4.32025	3.7727990879792	inhibitor	molregno	1018108	CCN(CC)c1ccc(NC(=O)OC)cc1	6248	9
277078	predicted	3	5.06459896971594	enhancer	molregno	277078	OCC1SC(CC1O)N2C3CCCC3C(=O)NC2=O	1547	2
98076	predicted	4.44732954849213	2.5364833726668	inhibitor	molregno	98076	CCCCCCNC(=O)c1cccnc1S	1778	3
868335	actual	5.929	2.00043451177402	inhibitor	molregno	868335	CC1CCC(CC1)NC(=O)Nc2cccs2	5402	11
1702654	actual	6.083	2.00043451177402	inhibitor	molregno	1702654	CCN(CC)c1ccc(\C=N/NC(=O)N)cc1	5452	15
1683725	actual	3	5.0871501757189	enhancer	molregno	1683725	CCC(C)\C(=N\Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N)\C	6269	9
686352	predicted	3.01143937264017	7.74876770556487	enhancer	molregno	686352	CCCN(CCC)c1ccc(cc1)S(=O)(=O)N([N+](=O)[O-])[N+](=O)[O-]	4476	2
115357	predicted	3.11629550898233	5.05779121523133	enhancer	molregno	115357	CC(N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)N(C)C)C(=O)NO	2134	2
553767	predicted	3.02300066962833	5.43513500832185	enhancer	molregno	553767	[I-].C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	67	2
49527	predicted	3.24897559431391	5.54749620240344	enhancer	molregno	49527	NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)s1	2242	4
1314793	predicted	4.51904421545529	2.52363693205595	inhibitor	molregno	1314793	[Br-].C[C@H]1CC[P@@+](C)(C1)c2ccccc2	8301	2
1291979	predicted	4.5209741800164	2.36294159559534	inhibitor	molregno	1291979	[Br-].C[P+]1(Cc2ccccc2)CCCC1	8208	2
793979	actual	5.346	2.00043451177402	inhibitor	molregno	793979	CCN1CCN(CC1)c2ccc(N)cc2	764	6
1476665	predicted	4.48629843250851	3.53976769397215	inhibitor	molregno	1476665	CCCCCCCCOC(=O)NC(=O)c1csnn1	8923	3
117207	predicted	4.66945406936817	3.04898000026371	inhibitor	molregno	117207	CCCCSc1nsnc1C2=CCCN(C)C2.OC(=O)C(=O)O	814	4
127269	predicted	3.82275	5.325665658027	enhancer	molregno	127269	Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C(=O)NCCO	957	2
1424171	predicted	3.11880927771128	5.14673472632604	enhancer	molregno	1424171	NC1=Nc2c(ncn2CCN(CCC(=O)O)CCP(=O)(O)O)C(=O)N1	8752	2
1789290	predicted	4.64887006984918	3.05743779223421	inhibitor	molregno	1789290	CCCCCCNc1ccc(O)cc1	9930	2
523661	predicted	3.14745638372774	5.11345136931084	enhancer	molregno	523661	C[C@@H](CN)COc1c(C)cccc1C	3436	2
523660	predicted	3.14745638372774	5.11345136931084	enhancer	molregno	523660	C[C@H](CN)COc1c(C)cccc1C	3436	2
794621	actual	3	5.03476210625921	enhancer	molregno	794621	CCOc1ccccc1OCC(O)CNC	6830	2
618197	predicted	4.62777362633023	3.1229213060131	inhibitor	molregno	618197	CCSc1ccc(CC(CC)NO)cc1	4290	3
543422	predicted	3.75806714551855	5.30055268526719	enhancer	molregno	543422	Cl.CC(CCCCCCn1ccnc1)C(=O)O	1295	2
771332	predicted	3.05940463885564	5.84347714893197	enhancer	molregno	771332	CSCCC1N2C(=NC(C)(C)CC2(C)OC1=O)S	2096	3
432467	predicted	3.1779837453751	5.08362786459147	enhancer	molregno	432467	C[C@@H]1N[C@@H](C[C@@H]1C(=O)N(C)C)C(=O)N(C)CC#N	3254	4
87521	predicted	3	5.10501650191685	enhancer	molregno	87521	CC(=O)N[C@@H]1[C@H](OC(=C[C@H]1N=C(N)N)C(=O)O)[C@@H](O)[C@@H](O)CO	247	2
781538	predicted	3	5.09170958555257	enhancer	molregno	781538	CC(=O)NC1[C@@H](OC(=C[C@H]1N=C(N)N)C(=O)O)[C@H](O)[C@H](O)CO	247	2
213255	predicted	3.09376531584793	5.3075352076025	enhancer	molregno	213255	CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1356	2
202430	predicted	4.37169919879923	3.45632848021888	inhibitor	molregno	202430	C[C@H](CS)C(=O)O[C@@H](CSC1CCCC1)C(=O)O	2117	2
676080	predicted	3	5.06997451066846	enhancer	molregno	676080	CN(CC#CCN1CCCC1)C(=O)CCN.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	1286	4
983465	predicted	4.43879648832889	2.91592890514145	inhibitor	molregno	983465	CCC(CC(C)(C)O)c1nnc(S)n1CC=C	6916	2
1957998	predicted	3.2125745935592	5.10724997714823	enhancer	molregno	1957998	NC1=Nc2c(ncn2CCN(CCP(=O)(O)O)CC(O)CO)C(=O)N1	8752	2
1678124	predicted	5.24004034103922	3.75031502592562	inhibitor	molregno	1678124	C1CCC(CC1)SSC2CCCCC2	9553	2
1022408	actual	3	5.2498774732166	enhancer	molregno	1022408	CCN1CCCC1CNC(=O)C(=O)NC(C)C	6388	2
736213	actual	3	5.72015930340596	enhancer	molregno	736213	CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(S)n1N	6415	4
473984	predicted	3.14021426317409	5.0292350177765	enhancer	molregno	473984	CC(=O)[C@@H]1C[C@H](CN1)NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-].OC(=O)C(F)(F)F	3661	3
551453	predicted	3	5.07610441697276	enhancer	molregno	551453	Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCN=C(N)N	138	2
549059	predicted	4.82478491229497	3.50954985780767	inhibitor	molregno	549059	Cl.Cl.Cl.ClCCN1CCN(CCCl)CCN(CCCl)CC1	2439	2
163651	predicted	3.02525598260577	5.19994629211745	enhancer	molregno	163651	CC(=O)N[C@@H](CCC\N=C(/N)\N[N+](=O)[O-])C(=O)N[C@@H](CCN)C(=O)N	812	2
155206	predicted	4.37846555651912	3.021445144935	inhibitor	drug	DODECANESULFONYL FLUORIDE	CCCCCCCCCCCCS(=O)(=O)F	781	4
311004	predicted	4.45218233158995	3.5089033765461	inhibitor	molregno	311004	CCCCCCC1NC(CO)C(O)C(O)C1O	2423	5
620898	predicted	4.45218233158995	3.46213638854382	inhibitor	molregno	620898	CCCCCC[C@H]1N[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2423	2
620960	predicted	4.45218233158995	3.46213638854381	inhibitor	molregno	620960	CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2423	4
164254	predicted	3.16218345624794	5.23943104129525	enhancer	molregno	164254	CN([C@@H](CCCN)C(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-]	822	2
163735	predicted	3.16218345624794	5.23943104129525	enhancer	molregno	163735	NCCCCN(CC(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-]	822	2
146050	predicted	3.16218345624794	5.24841798331426	enhancer	molregno	146050	NCCCC[C@H](NC(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-])C(=O)N	812	2
690625	predicted	3.0433639463097	6.06149509040076	enhancer	molregno	690625	CCCCCCS[S+]([O-])CCCCCC	4511	6
1298155	predicted	4.33449494164865	2.83911161577716	inhibitor	molregno	1298155	I.N\N=C(/N)\SCCCCCCCCCCS\C(=N\N)\N	8392	2
1298155	predicted	4.33449494164865	2.83911161577716	inhibitor	molregno	1298155	I.N\N=C(/N)\SCCCCCCCCCCS\C(=N\N)\N	8392	2
1422117	predicted	3.18559290842491	5.02517637819406	enhancer	molregno	1422117	[O-][N+](=O)c1ccc(cc1)c2oc(nn2)c3cc(Br)c(Br)[nH]3	7522	6
233205	predicted	4.35526792434504	3.41502392122981	inhibitor	molregno	233205	NS(=O)(=O)c1cc(c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1Cl)S(=O)(=O)N	921	4
233156	predicted	5.59672718523608	3.17904700204315	inhibitor	molregno	233156	NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1	921	4
112711	predicted	3.90043937264017	5.18237445016419	enhancer	molregno	112711	[O-][n+]1nc2c(cnn2c3cc(Cl)ccc13)c4conc4	813	7
232483	predicted	4.53496531862344	3.07021208608264	inhibitor	molregno	232483	NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1	921	4
233157	predicted	4.45009101796465	3.59531090068927	inhibitor	molregno	233157	NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1	921	4
1286780	predicted	3.02508183180529	5.14422471661607	enhancer	molregno	1286780	Cc1nnc(Sc2nc(C#N)c(nc2Sc3nnc(C)s3)C#N)s1	8378	2
1117999	predicted	4.52525	3.94667137871483	inhibitor	molregno	1117999	BrC1=CNC(=O)c2cc(sc12)c3ccncc3	7561	2
118760	predicted	3.07478669903126	5.66042893449713	enhancer	molregno	118760	Nc1nc(O)c2c(ccc3c(c(Br)ccc23)[N+](=O)[O-])n1	550	3
117889	predicted	3.09534272680971	6.17657800007395	enhancer	molregno	117889	Nc1nc(O)c2c(ccc3cc(Br)c(cc23)[N+](=O)[O-])n1	550	3
174905	predicted	3.31563964344631	5.85963507950789	enhancer	molregno	174905	OC(=O)COc1cc(nc2cc(Cl)cc(Cl)c12)C(=O)O	2311	8
1151392	predicted	4.57875	3.12424776869908	inhibitor	molregno	1151392	FC(F)(F)c1ccc(Nc2cc(Cl)nc3ncnn23)cc1	7517	3
833918	actual	5.133	2.00043451177402	inhibitor	molregno	833918	Oc1ccc(nn1)c2nnc(S)n2c3ccc(F)c(Cl)c3	5395	9
584618	predicted	4.41648728029936	2.99791291345573	inhibitor	molregno	584618	OC(=O)c1cc(ccc1Oc2cncc(Cl)c2)[N+](=O)[O-]	824	3
1476521	predicted	4.4050820514262	3.17927727288332	inhibitor	molregno	1476521	FC(F)(F)c1cccc(NC2=Nc3[nH]ncc3C(=S)S2)c1	8922	2
1678674	predicted	4.33425	2.34047986307621	inhibitor	molregno	1678674	Cc1cc(O)nc(N\N=C\c2c(F)c(F)c(F)c(F)c2F)n1	6792	5
2045428	predicted	4.8785	2.40527307340261	inhibitor	molregno	2045428	COc1nn2cc(nc2s1)c3nc4ccc(F)cc4s3	11341	2
159336	predicted	3.14999759041704	5.12189861988361	enhancer	molregno	159336	[O-][N+](=O)c1ccc(cc1)N2Sc3ncccc3C2=O	1868	4
904543	actual	3	5.05217801166507	enhancer	molregno	904543	[O-][N+](=O)c1oc(cc1)C(=O)Nc2nc(cs2)c3cccs3	6308	18
514045	predicted	3.02389832440612	5.43136435145306	enhancer	drug	NIFURSOL	Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-]	3612	13
1307955	predicted	4.30521860850967	3.18461838457537	inhibitor	molregno	1307955	Oc1c(Br)cc(Br)cc1\C=N/c2cccnc2	5850	14
70213	predicted	3.76527418269386	5.00851623058975	enhancer	molregno	70213	Nc1nccc(n1)c2c[nH]c3cc(Br)c(Br)cc23	1761	14
1108156	predicted	4.8535	2.21882330463695	inhibitor	molregno	1108156	Sc1nnc(c2occc2)n1c3ccc(Br)cc3	5310	6
1685345	actual	4.979	2.00043451177402	inhibitor	molregno	1685345	Sc1nnc(c2ccccn2)n1\N=C\c3ccc(Br)s3	5560	18
175491	predicted	3.04140703423583	6.14984278956811	enhancer	molregno	175491	CSC1=C(Cl)C(=S)OC(=C1)c2ccc(Cl)cc2	22	2
1685968	predicted	5.596	2.00043451177402	inhibitor	molregno	1685968	Cc1oc(N\N=C\c2c(F)cccc2Cl)c(n1)C#N	5156	7
1037073	actual	6.132	2.00043451177402	inhibitor	molregno	1037073	Oc1nc(\C=C/c2cccc(Cl)c2)nc(O)c1[N+](=O)[O-]	6703	7
267961	predicted	3.04807777240697	6.02893798138721	enhancer	molregno	267961	OC(=O)CN1C(=O)N(Cc2ccc(Cl)c(c2)[N+](=O)[O-])C(=O)C1=O	1581	3
2080715	predicted	4.71305730012481	2.91357512730595	inhibitor	molregno	2080715	Cc1nc2c(n[nH]c2c3nnnn13)c4ccc(Cl)cc4	11512	6
272333	predicted	4.631	3.01015858463975	inhibitor	molregno	272333	CN1c2ccc(Cl)cc2C(=O)n3nc(cc13)c4nn[nH]n4	1149	2
338683	predicted	4.905	2.98811925396888	inhibitor	molregno	338683	Nc1nc2nc(SCc3cccc(F)c3F)nc(O)c2s1	2610	2
476928	predicted	3.69135909658931	5.3958445519056	enhancer	molregno	476928	Cc1cc(Nc2cc(F)c(F)cc2F)n3ncnc3n1	3421	3
476927	predicted	3.73668482023729	5.3958445519056	enhancer	molregno	476927	Cc1cc(Nc2ccc(F)c(F)c2F)n3ncnc3n1	3421	3
756985	actual	5.754	2.00043451177402	inhibitor	molregno	756985	Oc1nc(\C=C/c2cccc(F)c2)nc(O)c1[N+](=O)[O-]	6703	4
297752	predicted	3.2413094734352	5.18422084709632	enhancer	molregno	297752	Fc1ccc(Sc2[nH]cnc3nccc23)cc1	2324	7
963377	actual	3	5.17609125905568	enhancer	molregno	963377	Oc1ncc(cc1C#N)c2ccccc2	5369	9
175900	predicted	3	5.23994734779479	enhancer	molregno	175900	Oc1nc2ccccc2c3cccnc13	1225	2
175404	predicted	3	5.23994734779479	enhancer	molregno	175404	Oc1nc2ccccc2c3ncccc13	1225	2
773506	predicted	4.80875	2.62258517155851	inhibitor	molregno	773506	O=C(C(C#N)c1ccccn1)c2occc2	5987	10
1023865	predicted	4.55619796060565	2.65779263621756	inhibitor	molregno	1023865	Oc1cc2ccccc2cc1c3oc(S)nn3	4898	21
556919	predicted	4.60770532420874	3.36748993368884	inhibitor	molregno	556919	Oc1ccc(O)c(c1)c2oc(cc2)c3oc(S)nn3	3870	2
1445370	predicted	4.6135	2.37753362204272	inhibitor	molregno	1445370	o1nc(nc1c2ccccc2)c3cccs3	5236	58
843754	actual	6.227	2.00043451177402	inhibitor	molregno	843754	o1cccc1c2csc(n2)c3ccccn3	5236	24
883143	actual	6.114	2.00043451177402	inhibitor	molregno	883143	[O-][S+](c1ccc2ccccc2c1)c3cnns3	4826	17
833660	predicted	4.37033806618502	2.35387164363684	inhibitor	molregno	833660	Sc1ncnc2sc(cc12)c3ccccc3	5907	16
1486017	predicted	4.51075854201066	4.14748164116358	inhibitor	molregno	1486017	[O-][N+](=O)c1ccc(cc1)c2csc(n2)N3C(=N)SCC3=O	3959	5
1021132	actual	3	5	enhancer	molregno	1021132	OC(=O)c1ccc(Nc2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1	6150	7
940740	predicted	4.437	3.20053805561448	inhibitor	molregno	940740	O=C(Nc1cccnc1)c2ccc3snnc3c2	6613	7
886058	actual	3	5.19426522798427	enhancer	molregno	886058	O=C(Nc1cccc2nsnc12)c3cccnc3	3501	5
2044725	predicted	5.0115011627514	3.23205466116484	inhibitor	molregno	2044725	COc1nn2cc(nc2s1)c3nc4ccccc4s3	11341	2
146620	predicted	4.76550580367635	3.24756490966483	inhibitor	molregno	146620	Oc1nc2ccc(nc2n3ccnc13)n4ccnc4	282	2
519507	predicted	3.39715622854477	5.90503410170581	enhancer	molregno	519507	[O-][N+](=O)c1oc(\C=N\NC(=S)Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1	3753	6
903079	actual	3	6.50965047954658	enhancer	molregno	903079	O=C1OCc2cccc3cccc1c23	5243	9
1298371	predicted	3.5615	5.37307918508362	enhancer	molregno	1298371	COC(=O)C1=CSC2(S1)C3=C(SC=C2C(=O)OC)C(=O)SS3	8337	2
1026615	predicted	5.455	2.00043451177402	inhibitor	molregno	1026615	Oc1c(Br)cc2oc3C(=O)NCCCc3c2c1Br	5201	11
930057	actual	5.273	2.00043451177402	inhibitor	molregno	930057	Oc1c(Cl)cc(Cl)cc1CNc2ccc(Br)cn2	4775	20
767785	actual	3	4.98262590393058	enhancer	molregno	767785	Clc1cc(Br)ccc1OCC(=O)c2ccc[nH]2	5943	18
603912	predicted	4.28487402751035	3.39952073817114	inhibitor	molregno	603912	[I-].C[n+]1ccc2c(c1)[nH]c3ccc(Br)cc23	191	3
1111641	predicted	4.93877384165908	3.42742206951663	inhibitor	molregno	1111641	Nc1c(Cl)cc(cc1Cl)N=Nc2ccccc2	7240	9
885989	predicted	5.383	2.00043451177402	inhibitor	molregno	885989	Clc1cccc(NNC(=O)c2cccnc2Cl)c1	5835	7
775787	actual	5.869	2.00043451177402	inhibitor	molregno	775787	Fc1ccc(NNS(=O)(=O)c2cccc(Cl)c2)c(F)c1	6343	20
811892	actual	3	5.14017870316504	enhancer	molregno	811892	CC(=O)Nc1c(Cl)cc(c2ccccc12)[N+](=O)[O-]	5851	5
1028721	actual	4.884	2.00043451177402	inhibitor	molregno	1028721	Clc1ccc(cc1)C(=N)NOC(=O)c2occc2	5918	11
1028721	actual	4.884	2.00043451177402	inhibitor	molregno	1028721	Clc1ccc(cc1)C(=N)NOC(=O)c2occc2	5918	11
1028721	actual	4.884	2.00043451177402	inhibitor	molregno	1028721	Clc1ccc(cc1)C(=N)NOC(=O)c2occc2	5918	11
1264532	predicted	3.69892464347437	5.36478829841688	enhancer	molregno	1264532	NS(=O)(=O)c1ccc2c(c1)S(=NS2(=O)=O)c3ccc(Cl)cc3	7952	2
443674	predicted	4.36410349516068	4.63657780480132	both	drug	TETRATHIOASPIROCHLORINE	CON1C(=O)C2NC(=O)[C@@]13Oc4cc(O)c(Cl)cc4[C@@H]3SSSS2	3465	3
836959	actual	3	5.12240640009291	enhancer	molregno	836959	Nc1ccc2nn(nc2c1)c3ccc(Cl)cc3	5609	19
2080712	predicted	4.79227125312089	3.77915627586816	inhibitor	molregno	2080712	CC1=Nc2c(n[nH]c2C(=O)N1)c3ccc(Cl)cc3	6202	4
1679953	actual	5.781	2.00043451177402	inhibitor	molregno	1679953	Cc1oc(N\N=C\c2cccc(Cl)c2)c(n1)C#N	5156	21
815699	predicted	6.757	3.13039215565564	inhibitor	molregno	815699	CC1=NN=C2SC(=NN2C1=O)SCc3ccc(Cl)cc3	4097	8
991431	actual	6.757	2.00043451177402	inhibitor	molregno	991431	CC1=NN=C2SC(=NN2C1=O)SCc3cccc(Cl)c3	4097	7
837925	predicted	6.03270532420874	3.31519692211766	inhibitor	molregno	837925	CC1=NN=C2SC(=NN2C1=O)SCc3ccccc3Cl	4097	7
1054319	predicted	4.38308801445338	3.10255767628164	inhibitor	molregno	1054319	Nc1nc(Cl)nc2c1nc3Nc4ccccc4Cn23	7081	2
826737	actual	5.582	2.00043451177402	inhibitor	molregno	826737	CC(=O)Oc1cc2OC(=O)C=C(C)c2cc1Cl	634	9
811064	actual	3	5.2498774732166	enhancer	molregno	811064	Cc1ccc2cccc(NC(=O)C(F)(F)F)c2n1	6680	4
763532	actual	3	5.38886035082012	enhancer	molregno	763532	COc1cc(C(=O)Nc2nnc(s2)C(F)(F)F)c(cc1OC)[N+](=O)[O-]	6558	2
1163695	predicted	4.72475	2.40527307340261	inhibitor	molregno	1163695	Nc1nc(Nc2ccc(OC(F)(F)F)cc2)c3nc[nH]c3n1	7539	2
294571	predicted	4.69705474251551	2.0562084169756	inhibitor	molregno	294571	Oc1nc(SCc2ccccc2F)c3[nH]cnc3n1	1752	2
1560244	predicted	4.5615	3.33334594583602	inhibitor	molregno	1560244	Nc1ccnc2NC(=O)c3ccccc3c12	9211	2
1366739	predicted	4.54714178637964	2.46947965669559	inhibitor	molregno	1366739	O=C(c1ccc[nH]1)c2nc3ccccc3[nH]2	8632	3
113928	predicted	4.312	3.53872974364316	inhibitor	molregno	113928	O=C1Nc2cccnc2Nc3ccccc13	2090	2
16237	predicted	4.78825	3.60137875494328	inhibitor	molregno	16237	Nc1ccc2NC(=O)c3cccnc3Oc2c1	1082	2
406575	actual	3	5.06963592814139	enhancer	molregno	406575	[O-][N+](=O)c1ccc(\C=N\NC(=O)c2ccccc2)s1	3101	19
959493	predicted	4.55585473225673	3.30814411139145	inhibitor	molregno	959493	O=C(CSc1oc(nn1)c2occc2)c3ccc[nH]3	5547	24
1567905	predicted	3	5.02264610232154	enhancer	molregno	1567905	Cc1sc2N=C(NC(=O)c2c1C)c3oc(cc3)[N+](=O)[O-]	9253	2
831855	actual	3	5.0871501757189	enhancer	molregno	831855	Cc1ccc(Sc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])nc1	1311	14
804327	actual	3	5.12240640009291	enhancer	molregno	804327	Cc1cccc(Sc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])n1	1311	15
894924	predicted	3.0243350636155	5.73147535098156	enhancer	molregno	894924	Nc1nc(cs1)c2onc(c2)c3ccccc3	5236	14
1955655	predicted	3	6.34777292695306	enhancer	molregno	1955655	Nc1nc2ccc(cc2s1)C3=CC(=O)NC=C3	10792	8
1955654	predicted	3.04660804307836	5.10467016716174	enhancer	molregno	1955654	Nc1nc2ccc(cc2s1)C3=CNC(=O)C=C3	10792	8
455348	predicted	4.49115647598265	2.26230839341351	inhibitor	molregno	455348	Sc1oc(nn1)c2ccc(cc2)n3cccc3	3674	2
157153	predicted	3.677	5.39762786201333	enhancer	molregno	157153	N\N=C\c1nc(O)c(cc1c2ccncc2)C#N	354	2
1297703	actual	3	5.41017446508905	enhancer	molregno	1297703	Nc1nc2ccccc2n1\N=C\c3ccc(s3)[N+](=O)[O-]	4718	21
588227	predicted	3.19024833934712	5.00143640044212	enhancer	molregno	588227	CC1=NN=C2SC(=NN2C1=O)SCc3ccc(cc3)[N+](=O)[O-]	4097	3
586323	predicted	3.01728284375063	5.00143640044212	enhancer	molregno	586323	CC1=NN=C2SC(=NN2C1=O)SCc3cccc(c3)[N+](=O)[O-]	4097	3
112468	predicted	4.55168937264017	2.64758382549536	inhibitor	molregno	112468	Oc1cc2[nH]c3c(O)c(O)ccc3c2cc1O	1492	5
113964	predicted	4.55168937264017	2.67330820650593	inhibitor	molregno	113964	Oc1cc2[nH]c3cc(O)c(O)cc3c2cc1O	1492	6
137828	predicted	4.33806312421339	3.00799327345707	inhibitor	molregno	137828	O=C(\C=C\c1ccsc1)c2cccnc2	2307	4
776787	predicted	3.65981070251628	5.55243531421469	enhancer	molregno	776787	Oc1c(Br)cc(Br)cc1CNc2ccc(F)cc2	4775	22
882593	actual	6.716	2.00043451177402	inhibitor	molregno	882593	Oc1c(Br)cc(NNC(=O)c2ccccc2)cc1Br	6079	22
708968	predicted	4.43625	3.54315226188542	inhibitor	molregno	708968	NC(=S)N\N=C(\c1cccc(Br)c1)/c2cccnc2Br	4594	3
422305	predicted	3.15800580367635	5.09786923224953	enhancer	molregno	422305	Oc1ccc(Br)cc1Cc2cc(Br)ccc2O	1402	6
422307	predicted	3.15800580367635	5.09786923224953	enhancer	molregno	422307	Oc1ccc(Cc2ccc(O)c(Br)c2)cc1Br	3169	3
1166542	predicted	3.31601160735271	5.0334861465102	enhancer	molregno	1166542	Oc1c(Br)cc(Br)cc1CNc2ccc(Br)cc2	4775	2
336102	predicted	3	5.27051896801697	enhancer	molregno	336102	CN1C=C(C(=O)N)C(=C(F)C1=O)Nc2ccc(Br)cc2F	2594	5
1250122	predicted	4.6884662404401	3.50673363262147	inhibitor	molregno	1250122	Fc1cc(N\C=N\NC(=O)c2ccncc2)ccc1Br	7936	3
1746509	predicted	3	5.33121341820843	enhancer	molregno	1746509	Brc1cccc(c1)C2SCC(=O)N2c3ncccn3	3739	3
770985	actual	3	8.99995656838041	enhancer	molregno	770985	Cc1csc(SCc2oc(nn2)c3ccccc3Br)n1	5317	18
1996879	predicted	4.4365	3.28973700937904	inhibitor	molregno	1996879	Oc1ccc(NC(=O)c2cc(O)c(O)cc2Br)cc1O	8983	2
416508	predicted	3.08219716489723	5.06827103135231	enhancer	molregno	416508	Cc1csc(C(=O)NCc2c(F)cccc2Cl)c1Cl	3144	2
1263104	predicted	4.49829203570879	3.53245432102174	inhibitor	molregno	1263104	Cc1onc(c1)N2C(SCC2=O)c3c(Cl)cccc3Cl	7945	3
915439	actual	7.561	2.00043451177402	inhibitor	molregno	915439	Cc1nc(SCc2ccc(Cl)c(Cl)c2)ncc1C(=O)O	5653	9
1246473	predicted	5.14975	3.05382453472295	inhibitor	molregno	1246473	OP(=O)(C(=O)Nc1cc(Cl)ccc1Cl)c2ccccc2	7839	2
19304	predicted	4.3705	2.48345580793271	inhibitor	molregno	19304	Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1	876	6
856688	predicted	4.30652406719695	2.39769351627064	inhibitor	molregno	856688	Sc1nnc(Cc2cccs2)n1c3ccccc3Cl	6083	13
757946	actual	3	8.99995656838041	enhancer	molregno	757946	CN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3ccc(Cl)cc3	3856	57
843672	actual	3	8.99995656838041	enhancer	molregno	843672	CC1=C(C#N)C(=O)N(N=C1C(=O)NN)c2ccc(Cl)cc2	6140	11
1311976	actual	5.462	2.00043451177402	inhibitor	molregno	1311976	Cc1cc([nH]n1)c2nnc(S)n2\N=C\c3ccc(Cl)c(c3)[N+](=O)[O-]	5338	17
1113103	predicted	4.82027050065041	3.16885921849545	inhibitor	molregno	1113103	Nc1ccc2c(c1)C(O)c3ccc(Cl)cc23	7218	5
646618	actual	3	5.15806815492241	enhancer	molregno	646618	ClC1=C(NCC=C)C(=O)c2ccccc2C1=O	4406	34
1403899	predicted	4.53991533496962	3.02450766069635	inhibitor	molregno	1403899	OC(=O)c1c(Cl)cccc1Nc2ccccc2	450	3
981287	actual	4.679	2.00043451177402	inhibitor	molregno	981287	COC(=O)c1oc(NC(=O)c2cccc(Cl)c2)cc1	6359	4
782702	predicted	6.462	2.00043451177402	inhibitor	molregno	782702	Nc1cc(ccc1Nc2ccc(F)c(F)c2)C(=O)O	2153	10
435821	predicted	3.03085571517285	5.29156861867763	enhancer	molregno	435821	Nc1ccc(cc1NC(=O)c2cccnc2)C(F)(F)F	3201	2
2091892	predicted	4.30638132006959	2.53797679569349	inhibitor	molregno	2091892	NC1=Nc2[nH]c(SCc3cccc(OC(F)(F)F)c3)nc2C(=O)N1	11631	3
2091900	predicted	4.30638132006959	2.53797679569349	inhibitor	molregno	2091900	NC1=Nc2[nH]c(SCc3ccc(OC(F)(F)F)cc3)nc2C(=O)N1	11631	3
994525	actual	5.014	2.00043451177402	inhibitor	molregno	994525	Cc1nc(SCc2cccc(F)c2)nc(O)c1C#N	5555	7
931618	actual	3	5.28806501849961	enhancer	molregno	931618	CC1=C(C#N)C(=O)N(N=C1C(=O)NN)c2ccc(F)cc2	6140	6
509142	predicted	5.04553063169585	2.54393190875257	inhibitor	molregno	509142	Nc1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1	973	2
2082301	predicted	4.51916808333535	3.48888974660549	inhibitor	molregno	2082301	c1ccc(cc1)c2cccc3[nH]ncc23	11564	2
887906	predicted	7.014	2.00043451177402	inhibitor	molregno	887906	Br.Oc1ccc(cc1)c2cn3ccccc3n2	5499	11
460252	predicted	4.50575	3.33219482926707	inhibitor	molregno	460252	Nc1ccc2oc(nc2c1)c3ccccc3	1407	2
1201747	predicted	3.19278357275928	6.1490878972177	enhancer	molregno	1201747	COc1ccccc1Oc2ncccc2C#N	7697	2
1031250	actual	5.969	2.00043451177402	inhibitor	molregno	1031250	Nc1ccc2Oc3ccc(N)cc3C(=O)c2c1	5969	15
951098	predicted	5.88	2.00043451177402	inhibitor	molregno	951098	Oc1ccc(cc1O)c2cn3ccccc3n2	5499	19
1682542	actual	3	6.27875360095283	enhancer	molregno	1682542	OC(=O)\C=C\C(=O)Nc1cccc2cccnc12	5284	8
758454	actual	5.546	2.00043451177402	inhibitor	molregno	758454	COC(=O)c1sc2nc(ccc2c1N)c3occc3	1365	32
1513441	predicted	4.99690150623052	3.23240836467055	inhibitor	molregno	1513441	Cc1ccc(Sc2cnc(O)c(c2)C#N)cc1	9072	2
845930	predicted	4.41980132380643	2.62291113823297	inhibitor	molregno	845930	Nc1ccc(O)c(c1)c2nc3ccccc3s2	4529	37
188266	predicted	4.36533404166767	2.64712889629154	inhibitor	molregno	188266	Nc1ccc(c(O)c1)c2nc3ccccc3s2	334	3
150523	predicted	4.42486679705486	2.47067340287791	inhibitor	molregno	150523	Nc1ccc(cc1)c2nc3ccc(O)cc3s2	334	4
761868	predicted	4.37626703199945	2.24765967032414	inhibitor	molregno	761868	Nc1ccc2nc(sc2c1)c3ccc(O)cc3	334	12
157099	predicted	4.37804680149505	2.99144353590061	inhibitor	molregno	157099	Nc1nc2ccc(cc2s1)c3ccccc3	1469	4
795901	actual	6.726	2.00043451177402	inhibitor	molregno	795901	Nc1nc(cs1)c2ccc3ccccc3c2	1268	21
949523	actual	4.723	2.00043451177402	inhibitor	molregno	949523	Cc1onc(c1)C(=O)Nc2nnc(s2)c3ccccc3	5552	14
849703	actual	5.317	2.00043451177402	inhibitor	molregno	849703	ONC1=NC(=O)\C(=C\c2ccccc2n3cccn3)\S1	6963	6
1323003	actual	3	5.03476210625921	enhancer	molregno	1323003	OCc1nc2ccccc2n1\N=C\c3ccc(s3)[N+](=O)[O-]	4718	19
334248	predicted	4.29206629460273	3.22566218256682	inhibitor	molregno	334248	Oc1ccc(cc1\C=N\NC(=O)c2cccnc2)[N+](=O)[O-]	2579	2
1790036	predicted	4.73389484685482	3.94371858268341	inhibitor	molregno	1790036	Oc1c(\C=N\Nc2ccccc2)cc(cc1[N+](=O)[O-])[N+](=O)[O-]	4730	3
1685234	actual	3	5.19426522798427	enhancer	molregno	1685234	[O-][N+](=O)c1oc(\C=N\NC(=O)Cc2ccc(cc2)[N+](=O)[O-])cc1	4885	26
810194	actual	3	8.99995656838041	enhancer	molregno	810194	O=C(Nc1ccccc1)Nc2cccc3nsnc23	4340	24
1683404	predicted	4.52816807852631	2.43023098610708	inhibitor	molregno	1683404	Oc1ccccc1\C=N\n2c(S)nnc2c3cccs3	5341	13
624111	predicted	4.64501413335899	3.00156482863615	inhibitor	molregno	624111	Nc1ccc2sc(NC(=S)NC(=O)c3cccs3)nc2c1	4338	5
1176425	predicted	4.30067470617885	3.58791230843038	inhibitor	molregno	1176425	CCc1nnc2sc3cc4ccccc4c3nn12	6300	4
218217	predicted	3.04688265792396	5.12529727415748	enhancer	molregno	218217	Nc1nc(nc2ncc(C=NO)nc12)c3ccccc3	1757	2
1283048	predicted	3.30931739397952	5.36679292246906	enhancer	molregno	1283048	Cc1c(no[n+]1[O-])C(=O)N\N=C\c2c(no[n+]2[O-])c3ccccc3	8064	2
1492263	predicted	3	5.02016723508277	enhancer	molregno	1492263	OC1=COC(=CC1=O)\C=C\c2ccccc2	8990	2
104387	predicted	3	5.87267429224707	enhancer	molregno	104387	COc1cccc2Oc3ccccc3S(=O)(=O)c12	2070	2
973815	actual	3	8.99995656838041	enhancer	molregno	973815	OC(=O)CSc1cccc2cccc(C(=O)O)c12	6729	4
1166535	predicted	4.01196597782486	7.2502794594748	enhancer	molregno	1166535	Oc1ccc(Br)cc1CNc2ccc(Br)cc2	4775	2
1790032	predicted	4.4535	2.37291326394387	inhibitor	molregno	1790032	Oc1c(Br)cccc1\C=N\Nc2ccccc2	4869	3
965773	predicted	7.02	2.00043451177402	inhibitor	molregno	965773	Oc1ccc(NNC(=O)c2ccc(Br)cc2)cc1	5010	20
825485	predicted	4.61409113677156	2.27104202876811	inhibitor	molregno	825485	CCOC(=O)c1[nH]nc(C(=O)c2ccc(Br)cc2)c1O	5925	8
701617	predicted	3.13806746179969	5.72474441188469	enhancer	molregno	701617	COc1cccc(C(=O)Nc2ncc(Br)s2)c1OC(=O)C	4536	2
776992	actual	3	5.62973141792582	enhancer	molregno	776992	OCCSc1cc(NC(=O)c2oc(Br)cc2)cc(c1)[N+](=O)[O-]	5105	8
211342	predicted	4.29640722938152	2.90267710141434	inhibitor	molregno	211342	NNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1	688	2
99333	predicted	4.60383934127836	4.68189897378641	both	molregno	99333	OC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c2c(Cl)cccc2Cl	970	4
1679737	predicted	4.32725	2.92638726512589	inhibitor	molregno	1679737	CC1(C)OC(=C(\C=N/Nc2c(Cl)cc(Cl)cc2Cl)C(=O)O1)O	7257	3
748189	actual	5.29	2.00043451177402	inhibitor	molregno	748189	Cc1c(Cl)c(nn1C)c2nnc(S)n2c3ccc(F)cc3	6074	13
1697468	actual	4.642	2.00043451177402	inhibitor	molregno	1697468	Nc1ccc(Cl)cc1\C(=N\O)\c2ccccc2	5786	5
1110073	predicted	4.54696425936699	2.87431821832419	inhibitor	molregno	1110073	Cc1c(Cl)cccc1Nc2ncccc2C(=O)O.NCCCCC(N)C(=O)O	7232	3
842691	predicted	5.37120638372774	3.36163303473454	inhibitor	molregno	842691	[O-][N+](=Cc1cccc[n+]1Cc2ccc(Cl)cc2)[O-]	7258	3
1687115	predicted	4.36284887837796	2.66757165002379	inhibitor	molregno	1687115	C\C(=N/Nc1cccc(c1)C(=O)O)\c2ccc(Cl)s2	5826	27
725457	predicted	6.255	2.00043451177402	inhibitor	molregno	725457	Nc1ccc(cc1)c2nc3c(Cl)cc(N)cc3[nH]2	3047	27
1685023	actual	6.539	2.00043451177402	inhibitor	molregno	1685023	Cc1oc(\C=N/Nc2nc3cc(Cl)ccc3[nH]2)cc1	5825	23
769030	predicted	3.00707660975005	5.25622356375637	enhancer	molregno	769030	Cc1nc2nc(COc3ccccc3)nn2c(O)c1Cl	5708	5
1008078	actual	5.654	2.00043451177402	inhibitor	molregno	1008078	OC(=O)CCc1oc(cc1)c2ccc(Cl)cc2	5582	24
732319	actual	4.836	2.00043451177402	inhibitor	molregno	732319	Nc1cc(ccc1Nc2ccccc2)C(F)(F)F	5571	15
791012	actual	3	5	enhancer	molregno	791012	COCc1c(nnn1c2ccc(cc2[N+](=O)[O-])C(F)(F)F)C(=O)OC	7055	5
815506	actual	5.064	2.00043451177402	inhibitor	molregno	815506	NC(=O)C1C(C(=C(N)N=C1S)C#N)c2ccccc2F	5707	22
1175438	predicted	5.24358201953293	2.55077912414291	inhibitor	molregno	1175438	NC(=S)N\N=C(/c1ccc(I)cc1)\c2ccccn2	7642	3
588545	predicted	3.20007706523989	5.13755814604229	enhancer	molregno	588545	[I-].C[n+]1cccc2ccc3cccnc3c12	4130	3
1724590	predicted	4.29862200526019	2.87510797587517	inhibitor	molregno	1724590	Nc1oc(c2ccccc2)c(n1)c3oc(cc3)P(=O)(O)O	9583	2
496636	predicted	3.40046226305759	5.03494953036231	enhancer	molregno	496636	[Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	309	31
496636	predicted	3.40046226305759	5.03494953036231	enhancer	molregno	496636	[Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	309	31
496636	predicted	3.40046226305759	5.03494953036231	enhancer	molregno	496636	[Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	309	31
496636	predicted	3.40046226305759	5.03494953036231	enhancer	molregno	496636	[Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1	309	31
737672	actual	3	8.99995656838041	enhancer	molregno	737672	Nc1cccc(c1)c2nc3ccccc3[nH]2	5430	16
754873	predicted	5.661	2.00043451177402	inhibitor	molregno	754873	Nc1ccc2[nH]c(nc2c1)c3ccccc3	1422	26
187828	actual	5.886	2.00043451177402	inhibitor	molregno	187828	Nc1ccc(cc1)c2nc3ccccc3[nH]2	1902	23
114190	predicted	3	5.04673951347007	enhancer	molregno	114190	Cc1cccc2Nc3ncccc3C(=O)Nc12	2090	2
102713	predicted	5.00578203769356	3.75672981530063	inhibitor	molregno	102713	NC(=O)Nc1ccc2c(c1)[nH]c3ccccc23	1664	3
1839937	predicted	5.14	2.61450892721799	inhibitor	molregno	1839937	Nc1ccc2Nc3ccc(N)cc3C(=O)c2c1	1594	3
1839938	predicted	5.14	2.51286310602354	inhibitor	molregno	1839938	Nc1ccc2C(=O)c3cc(N)ccc3Nc2c1	1594	4
909461	predicted	4.7588874516729	5.09495126030241	both	molregno	909461	Nc1ccc(cc1)c2oc3cc(N)ccc3n2	1407	26
804045	actual	6.539	2.00043451177402	inhibitor	molregno	804045	Nc1ccc(cc1)c2oc3ccc(N)cc3n2	1407	12
1115014	actual	3	8.99995656838041	enhancer	molregno	1115014	Nc1cc(N)cc(c1)c2oc3ccccc3n2	1407	2
1013038	actual	3	5.62973141792582	enhancer	molregno	1013038	O=S(=O)(Nc1ccc2c[nH]nc2c1)c3ccccc3	6514	4
1350491	predicted	4.582	2.4515817330265	inhibitor	molregno	1350491	CC(=O)NS(=O)(=O)c1ccc2[nH]c3cnccc3c2c1	8575	2
724483	actual	5.07	2.00043451177402	inhibitor	molregno	724483	Cc1ccccc1NS(=O)(=O)c2cccc3nonc23	6836	6
1727363	predicted	3.23396697447257	5.19930655883728	enhancer	molregno	1727363	[O-][N+](=O)c1cccc(\C=C\2/N=C3SCCCN3C2=O)c1	9580	5
1679114	predicted	8.337	2.00043451177402	inhibitor	molregno	1679114	Oc1cc(cc(O)c1O)C(=O)N\N=C\c2cccnc2	526	21
300914	predicted	3.0589825534911	4.99175875015252	enhancer	molregno	300914	O=C1NC(=O)C2(CCC(=O)N2c3ccccc3)C(=O)N1	2355	2
832897	actual	5.678	2.00043451177402	inhibitor	molregno	832897	Oc1ccccc1NS(=O)(=O)c2ccc3[nH]c(O)nc3c2	4723	5
751496	actual	4.408	2.00043451177402	inhibitor	molregno	751496	COc1cccc(\C=C\c2nc(O)nc(O)c2[N+](=O)[O-])c1O	6771	11
1342852	predicted	3.10859273674286	5.1579785042783	enhancer	molregno	1342852	CN(c1ccccc1)S(=O)(=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]	7148	2
1024244	actual	5.004	2.00043451177402	inhibitor	molregno	1024244	Cc1ccc(Sc2ncnc3onc(C)c23)cc1	4998	14
723697	predicted	4.69128270641568	2.1267416174675	inhibitor	molregno	723697	Cc1occc1c2nnc(S)n2c3ccccc3	5423	8
922131	actual	5.259	2.00043451177402	inhibitor	molregno	922131	Cc1cccc(c1)n2c(S)nnc2c3occc3	5310	12
950919	predicted	5.259	2.19438345074902	inhibitor	molregno	950919	Cc1ccc(cc1)n2c(S)nnc2c3occc3	5310	9
1022953	predicted	4.72167423872003	2.14491355577751	inhibitor	molregno	1022953	Cc1ccccc1n2c(S)nnc2c3occc3	5310	10
135750	predicted	4.63591808333535	2.00043451177402	inhibitor	molregno	135750	Sc1nc(nn1Cc2ccccc2)c3occc3	799	2
813853	actual	5.099	2.00043451177402	inhibitor	molregno	813853	Sc1nnc(c2occc2)n1Cc3ccccc3	5164	19
999910	predicted	4.32413704570037	3.27924372411242	inhibitor	molregno	999910	Cc1cc(O)nc(SCc2nc3ccccc3s2)n1	5712	4
282903	predicted	3.67730301246103	5.27291870580919	enhancer	molregno	282903	Cc1cc(NC(=O)Nc2ccc3sccc3c2)sn1	517	4
990761	predicted	5.18967938230797	3.35077083721906	inhibitor	molregno	990761	Nc1cccc(c1)c2nc3ccc(N)cc3s2	334	34
926076	predicted	4.98479607315869	3.4611396572004	inhibitor	molregno	926076	Nc1ccc(cc1)c2nc3ccc(N)cc3s2	334	22
751599	actual	5.845	2.00043451177402	inhibitor	molregno	751599	Nc1ccc(cc1)c2nc3cc(N)ccc3s2	334	23
980463	actual	3	5.10473535052001	enhancer	molregno	980463	Cc1csc(NC(=O)CSc2oc(nn2)c3ccncc3)n1	2456	10
239088	predicted	3.33791165605866	5.04845294856045	enhancer	molregno	239088	CCc1nccn1c2cc3nc(O)c(O)nc3cc2[N+](=O)[O-]	1316	5
1302948	predicted	4.97845309002529	3.42393992271383	inhibitor	molregno	1302948	N\C(=N/N=C\c1oc(cc1)c2ccc(O)c(c2)C(=O)O)\N[N+](=O)[O-]	4643	48
793360	actual	5.193	2.00043451177402	inhibitor	molregno	793360	Cc1ccc(cc1)n2c(S)nnc2c3cnccn3	5395	7
1683774	actual	5.631	2.00043451177402	inhibitor	molregno	1683774	Cc1ccc(\C=N\n2c(S)nnc2c3cccnc3)s1	5560	13
1687629	predicted	4.99938740711617	2.5619291064768	inhibitor	molregno	1687629	Cc1ccsc1\C=N\n2c(S)nnc2c3ccccn3	5560	12
1067483	predicted	4.38695004120385	3.04190194762597	inhibitor	molregno	1067483	Cc1n[nH]c2Nn3c(N=Cc12)nnc3c4ccccc4	7141	5
421307	actual	6.31	2.00043451177402	inhibitor	drug	HAPLOPINE	COC1=C2Nc3occc3C(=C2C=CC1=O)OC	8903	2
1003246	actual	3	4.98262590393058	enhancer	molregno	1003246	CC(N1c2cccc3cccc(c23)S1(=O)=O)C(=O)O	6585	3
842776	actual	7.081	2.00043451177402	inhibitor	molregno	842776	OC(=O)C1CSC(N1)C2=COc3ccccc3C2=O	4743	24
842776	actual	7.081	2.00043451177402	inhibitor	molregno	842776	OC(=O)C1CSC(N1)C2=COc3ccccc3C2=O	4743	24
298168	actual	3	5.82557590031178	enhancer	molregno	298168	Cc1oc(cc1)C(=O)Nc2ccc(O)c(c2)C(=O)O	2329	11
841054	actual	5.725	2.00043451177402	inhibitor	molregno	841054	[Br-].CC(=O)N1CC[n+]2c(csc12)c3ccc(Cl)cc3	5649	15
1687411	predicted	4.66041456961223	3.99511990277781	inhibitor	molregno	1687411	Cl.C\C(=N/Nc1ccc(Cl)cc1)\c2ccncc2	5065	13
1702956	actual	5.986	2.00043451177402	inhibitor	molregno	1702956	Cl.C\C(=N/Nc1ccc(Cl)cc1)\c2ccccn2	5065	19
1701417	actual	6.271	2.00043451177402	inhibitor	molregno	1701417	C\C(=N/Nc1cccc(Cl)c1)\c2ccncc2	5972	13
833501	actual	6.104	2.00043451177402	inhibitor	molregno	833501	Clc1ccc(cc1)S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2	4787	15
852766	actual	7.87	2.00043451177402	inhibitor	molregno	852766	Cc1c(Cl)c(nn1C)c2nnc(S)n2c3ccccc3	6074	10
365306	predicted	4.36309270725055	2.37291326394387	inhibitor	molregno	365306	NC(=N)N\N=C\c1c(nc2SCCn12)c3ccc(Cl)c(c3)[N+](=O)[O-]	2795	2
1233914	actual	3	4.98262590393058	enhancer	molregno	1233914	CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cc2ccsc2)c1	7814	2
1170540	predicted	4.74032614970488	2.00043451177402	inhibitor	molregno	1170540	CCC(C1=CC(=O)NC(=N1)S)c2c(F)cccc2F	7589	2
1494027	predicted	4.46040647598265	3.15273539763273	inhibitor	molregno	1494027	Cc1ccc2[nH]cc(C(CC(=O)O)C(F)(F)F)c2c1	9024	2
1494026	predicted	4.46040647598265	2.97781049379668	inhibitor	molregno	1494026	Cc1cccc2[nH]cc(C(CC(=O)O)C(F)(F)F)c12	9024	2
1494029	predicted	4.46040647598265	2.97781049379668	inhibitor	molregno	1494029	Cc1cccc2c(c[nH]c12)C(CC(=O)O)C(F)(F)F	9024	2
67698	predicted	4.35461021580236	2.23176448195661	inhibitor	molregno	67698	OC(=O)CCCCCc1nc2c(F)c(F)cc(F)c2s1	459	2
2077205	predicted	4.42839101583502	3.5161748064248	inhibitor	molregno	2077205	CC1(COc2ccc(F)cc2)Cn3cc(nc3O1)[N+](=O)[O-]	11489	5
982615	predicted	6.24575	2.36377947241432	inhibitor	molregno	982615	Fc1ccc(cc1)S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2	4787	8
113577	predicted	3	6.96825342484675	enhancer	molregno	113577	C[n+]1ccc2c(Cc3ccccc23)c1	1831	2
847292	actual	3	4.98262590393058	enhancer	molregno	847292	Cc1nc2cc3ccccc3cc2n1C	5078	10
1683043	actual	6.229	2.00043451177402	inhibitor	molregno	1683043	Nc1cccc(\C=C\c2ccncc2)c1	5936	10
2060350	predicted	4.77250580367635	2.86695450473067	inhibitor	molregno	2060350	Nc1ccccc1\C=C\c2ccncc2	11397	2
2060351	predicted	5.57975580367635	2.39455962643816	inhibitor	molregno	2060351	Nc1ccc(\C=C\c2ccncc2)cc1	11396	4
1073007	predicted	4.44672961017217	3.06368379112494	inhibitor	molregno	1073007	CC(O)c1nccc2c3ccccc3[nH]c12	7169	4
832479	actual	3	5.38886035082012	enhancer	molregno	832479	OC(=O)c1cccc(NCc2cccnc2)c1	6022	3
1685363	predicted	5.937	2.00043451177402	inhibitor	molregno	1685363	CC(=O)O.Oc1ccc(\C=C\2/SC3=NCCCN3C2=O)cc1	5218	11
2056468	predicted	4.87348816299587	3.19755794425556	inhibitor	molregno	2056468	OC(=O)C1(CCC1)Sc2ncnc3ccccc23	11380	2
1367496	predicted	3	5.36584416118456	enhancer	molregno	1367496	NC(=O)Cc1csc(SCC(=O)c2ccccc2)n1	8646	7
878599	actual	3	5.23113882538659	enhancer	molregno	878599	CC(=O)c1ccc(NC(=O)c2onc(C)c2)cc1	5777	5
1681501	actual	5.554	2.00043451177402	inhibitor	molregno	1681501	Cc1oc(\C=N\Nc2ccc(cc2)C(=O)O)cc1	5961	15
892161	predicted	5.859	2.00043451177402	inhibitor	molregno	892161	Nc1ccc(OC(=O)Nc2ccc(O)cc2)cc1	5117	20
750612	actual	3	5.28806501849961	enhancer	molregno	750612	Cc1cccc(NC(=O)c2ccc(s2)[N+](=O)[O-])c1C	5163	16
1279942	predicted	3.25864578646153	5.03707553008013	enhancer	molregno	1279942	CN1C(=O)[C@]23Cc4ccccc4N2C(=O)[C@@]1(CO)SS3	8048	3
103110	predicted	3.1902894602355	5.05138940132709	enhancer	molregno	103110	NS(=O)(=O)Oc1cccc(c1)C(=O)c2cccc(OS(=O)(=O)N)c2	1113	2
103032	predicted	3.11986851118577	5.07140701469226	enhancer	molregno	103032	NS(=O)(=O)Oc1ccc(cc1)C(=O)c2ccc(OS(=O)(=O)N)cc2	1137	3
1168837	predicted	4.34638815198557	2.89612143116584	inhibitor	molregno	1168837	Cn1nc(N)c2cnc(cc12)c3ccccc3	7576	5
724663	actual	4.723	2.00043451177402	inhibitor	molregno	724663	Cc1cc(N)n2ncc(c3ccccc3)c2n1	5240	21
1075767	predicted	4.45925	3.48826382320373	inhibitor	molregno	1075767	Nc1cccc(c1)c2ccc3c(N)n[nH]c3c2	4182	2
912958	predicted	5.593	2.00043451177402	inhibitor	molregno	912958	Nc1ccc(cc1)c2nc3cc(N)ccc3[nH]2	1422	25
371198	predicted	4.45925	3.48826382320373	inhibitor	molregno	371198	Nc1ccc(cc1)c2cccc3[nH]nc(N)c23	2833	4
136316	predicted	3	5.18422084709632	enhancer	molregno	136316	Cc1nc2nc(O)n(C)c2cc1c3ccncc3	1633	3
2014108	predicted	4.76739839997677	2.97413772392354	inhibitor	molregno	2014108	COC(=O)c1cccc2nc(sc12)c3c(C)[nH]nc3N	11035	2
958971	actual	3	5.54967192186827	enhancer	molregno	958971	COc1ccc(NN=Nc2ccc(cc2)[N+](=O)[O-])cc1	5978	15
312084	predicted	3.0531070931195	5.08061380610949	enhancer	molregno	312084	CCOC(=O)c1cn(nc1C)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]	2424	7
954430	predicted	3.03548347568712	5.15139877613873	enhancer	molregno	954430	Cn1ccnc1SCC(=O)Nc2nc3ccccc3s2	5800	10
964806	predicted	5.86580006256566	3.44394084916263	inhibitor	molregno	964806	CC1=NN=C2SC(=NN2C1=O)SCc3ccccc3C	4097	5
1345379	predicted	3.62302733984431	5.48182840384681	enhancer	molregno	1345379	C1NNC(c2cccs2)n3c1nc4ccccc34	8535	2
870382	predicted	5.9145	2.45915729243356	inhibitor	molregno	870382	Sc1nnc(c2c[nH]c3ccccc23)n1CC=C	5538	13
1699148	actual	7.696	2.00043451177402	inhibitor	molregno	1699148	C\C(=N/Nc1nc2ccccc2[nH]1)\c3cccs3	3950	23
1289919	predicted	6.26734636806298	2.05372862976057	inhibitor	molregno	1289919	Cc1ccsc1\C=N\Nc2nc3ccccc3[nH]2	3950	22
1731838	predicted	4.282	3.50827869721812	inhibitor	molregno	1731838	NC(=S)Nc1nn2C(=O)NC(=S)Nc2c1Cc3ccc(O)cc3	9647	2
174495	predicted	4.77140337932402	3.1036848758595	inhibitor	molregno	174495	OP(=O)(O)C(c1ccccc1)c2cccc(c2)[N+](=O)[O-]	2234	2
2089922	predicted	4.30633333333333	3.70009724761909	inhibitor	molregno	2089922	COc1cccc(c1)c2ccc(O)cc2	180	2
2089914	predicted	4.30633333333333	3.57435803632232	inhibitor	molregno	2089914	COc1cccc(c1)c2cccc(O)c2	180	2
2089910	predicted	4.30633333333333	3.82499867149564	inhibitor	molregno	2089910	COc1ccccc1c2cccc(O)c2	2665	2
248061	predicted	4.34872275834049	2.21992682781081	inhibitor	molregno	248061	Oc1ccccc1Cc2ccccc2O	1402	3
1614924	predicted	4.37462882040258	2.29962350191217	inhibitor	molregno	1614924	Oc1ccc(Cc2ccccc2)c(O)c1	4171	4
1952164	predicted	4.54180927771128	2.29239097534624	inhibitor	molregno	1952164	Cc1cc(O)c(O)cc1c2cc(O)cc(O)c2	283	2
794689	predicted	3.10969919998839	4.99039002213805	enhancer	molregno	794689	C[C@@H](C(=O)O)\C(=C\c1ccc2OCOc2c1)\C(=O)O	6265	6
461654	predicted	4.61419646118744	2.43411910775827	inhibitor	drug	SYMPHYOKETONE	Oc1c(O)c(Br)c(C[C@H]2CCCCC2=O)c(Br)c1Br	3715	6
1703087	actual	4.813	2.00043451177402	inhibitor	molregno	1703087	C\C(=N\NS(=O)(=O)c1ccc(Br)cc1)\c2oc(C)cc2	6425	5
830404	actual	5.123	2.00043451177402	inhibitor	molregno	830404	[Br-].Cc1csc(Nc2cccc(Br)c2)[n+]1CC=C	6619	10
830404	actual	5.123	2.00043451177402	inhibitor	molregno	830404	[Br-].Cc1csc(Nc2cccc(Br)c2)[n+]1CC=C	6619	10
1089542	predicted	4.35525612633917	2.75772392473173	inhibitor	molregno	1089542	[O-][N+](=O)C(=C1NCCCN1)C(=C(Cl)Cl)Sc2ccccc2	7352	2
2090426	predicted	4.3605	3.69033281820019	inhibitor	molregno	2090426	CC(C)N1C(=O)C=C(Cl)C1(O)c2ccc(Cl)cc2	11641	2
2091178	predicted	4.4575	3.15491285006487	inhibitor	molregno	2091178	CC(C)(C)C(O)(c1ccc(C#N)c(Cl)c1)C(F)(F)F	11621	2
575609	predicted	4.31203787452803	3.10284907846316	inhibitor	molregno	575609	Nc1ncccc1CCc2cccc(Cl)c2	4009	2
882619	predicted	4.33019176791511	3.32267815834169	inhibitor	molregno	882619	Cn1c(CO)cnc1SCC(=O)c2ccc(Cl)cc2	4806	10
851780	actual	4.967	2.00043451177402	inhibitor	molregno	851780	Cc1ccccc1NC(=O)Cc2nc(CCl)cs2	6036	8
2083291	predicted	4.3605	2.77775182557246	inhibitor	molregno	2083291	Clc1ccc2sc(nc2c1)C(=O)N3CCCCC3	11544	2
885693	actual	6.563	2.00043451177402	inhibitor	molregno	885693	Clc1ccccc1CSc2cn3CCCc3n2	5731	15
824794	actual	3	5.01737409606942	enhancer	molregno	824794	COc1ccc(NC(=O)Cn2c(C)ncc2[N+](=O)[O-])cc1Cl	6588	2
327354	predicted	3.13125574693958	5.25910012169285	enhancer	molregno	327354	NS(=O)(=O)c1cc(c(NC(=O)Nc2ccccc2)cc1Cl)S(=O)(=O)N	1395	5
1262491	predicted	4.26640420365313	5.5431309307961	enhancer	molregno	1262491	N[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ncc(Cl)cc34	4323	2
1262487	predicted	3.39059682164101	5.29817874869325	enhancer	molregno	1262487	Nc1nc(N2CCNCC2)c3oc4ncc(Cl)cc4c3n1	7943	2
1589245	predicted	4.33284229615492	3.71252718256026	inhibitor	molregno	1589245	[O-][N+](=O)c1ncn(CCCCNc2nc3ccc(Cl)cc3s2)n1	9373	5
1687544	actual	3	5.65854134728041	enhancer	molregno	1687544	C\C(=N\NC(=O)COc1ccccc1Cl)\Cn2cnc(n2)[N+](=O)[O-]	6289	7
1090928	actual	6.321	2.00043451177402	inhibitor	molregno	1090928	CN1CC(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)C1=O	6485	3
329234	predicted	3.22991984134687	5.91236516878226	enhancer	molregno	329234	OP(=O)(O)C(Nc1cccc(c1)c2cc(F)cc(F)c2)P(=O)(O)O	1446	2
329196	predicted	3.24708399308058	5.8893809032137	enhancer	molregno	329196	OP(=O)(O)C(Nc1cccc(c1)c2ccc(F)c(F)c2)P(=O)(O)O	1446	3
329217	predicted	3.22991984134687	5.91236516878226	enhancer	molregno	329217	OP(=O)(O)C(Nc1cccc(c1)c2ccc(F)cc2F)P(=O)(O)O	1446	2
1030401	actual	5.134	2.00043451177402	inhibitor	molregno	1030401	CC(=O)N1CCN=C1SCc2cccc(c2)C(F)(F)F	5380	3
833620	predicted	4.65977777777778	3.23858196323192	inhibitor	molregno	833620	CC(=O)N1CCN=C1SCc2ccc(cc2)C(F)(F)F	5380	3
2091379	predicted	4.57704455423843	2.90595605200542	inhibitor	molregno	2091379	COc1ccc(CCSCC(=O)C(F)(F)C(F)(F)F)cc1	11627	4
1683463	actual	5.367	2.00043451177402	inhibitor	molregno	1683463	Cc1c(\C=N/NC(=O)c2ccc(F)cc2)cnn1C	4997	3
841853	actual	5.695	2.00043451177402	inhibitor	molregno	841853	COc1ccc2NP(=S)(Nc2c1)Oc3ccccc3	4707	26
683235	predicted	4.48070087537057	2.73992206547933	inhibitor	molregno	683235	CNc1nccc(\C=C\c2ccccc2)n1	4469	2
992646	actual	5.708	2.00043451177402	inhibitor	molregno	992646	Nc1ccc(cc1)C(=O)Nc2cccc(N)c2	4486	6
775645	predicted	4.88663188063691	2.99531455831901	inhibitor	drug	DINALINE	Nc1ccc(cc1)C(=O)Nc2ccccc2N	3049	16
878668	actual	6.038	2.00043451177402	inhibitor	molregno	878668	NC(=O)Nc1ccc(Nc2ccccc2)cc1	5685	8
91763	predicted	3	5.35390633600322	enhancer	molregno	91763	N#Cc1ccc2ccoc2c1N3CCNCC3	678	2
397025	predicted	4.60375	4.1515730013411	inhibitor	molregno	397025	Cc1cc(oc1C(=O)N=C(N)N)c2ccccc2	3003	2
1731200	predicted	3	5.24893977428275	enhancer	molregno	1731200	OC(=O)C1CCc2c(C1)cnn2c3ccncc3	9607	2
832870	actual	3	5.03476210625921	enhancer	molregno	832870	[O-][N+](=O)c1ccc(N2CCCC2)c3ncccc13	6029	8
146157	predicted	4.531	4.77057572839544	both	molregno	146157	OCCCc1ccc2[nH]c3nc(O)nc3cc2c1	2045	5
1700184	actual	4.961	2.00043451177402	inhibitor	molregno	1700184	CN(C)\C=N\c1nc(cs1)c2ccc3OCOc3c2	5982	18
774137	predicted	4.35211236063105	2.34334281468161	inhibitor	molregno	774137	Cc1ccccc1N=C(S)NNC(=O)c2occc2	5973	5
1098368	predicted	4.47402534486842	2.96476008225687	inhibitor	molregno	1098368	NS(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1	7405	2
242214	predicted	3.33156633098948	5.41906057063989	enhancer	molregno	242214	OC(=O)c1csc(\N=C(/S)\NCCc2ccccc2)n1	1429	2
1431677	predicted	3.04525161832617	5.26604373670738	enhancer	molregno	1431677	Cc1n[nH]c(C(=O)O)c1Cc2cccc(c2)C(=O)N	8809	2
1277591	predicted	3.2291859833063	5.18465516421827	enhancer	molregno	1277591	Cc1cc(C)n(CC(=O)c2ccc(cc2)[N+](=O)[O-])n1	8034	2
774077	actual	3	5.50060235056919	enhancer	molregno	774077	[O-][N+](=O)c1cccc2c(ccnc12)N3CCOCC3	1118	7
1034060	predicted	3.05890182265629	5.02935300466434	enhancer	molregno	1034060	Cc1onc(C(=O)NCCc2ccccc2)c1[N+](=O)[O-]	6272	5
1029544	actual	3	5.2498774732166	enhancer	molregno	1029544	COc1ccc(CC(=O)Nc2ncc(s2)[N+](=O)[O-])cc1OC	5024	20
1287381	actual	3	5.30756086282294	enhancer	molregno	1287381	Cc1ccc(cc1C)S(=O)(=O)N\N=C/c2oc(cc2)[N+](=O)[O-]	3612	7
1701081	actual	3	5.60205999132796	enhancer	molregno	1701081	COc1ccc(c(OC)c1)S(=O)(=O)N\N=C/c2oc(cc2)[N+](=O)[O-]	6719	7
1034362	predicted	3.16119773415734	6.9998382816657	enhancer	molregno	1034362	COc1ccccc1N=C(S)Nc2ccccn2	6035	12
1232397	actual	3	8.99995656838041	enhancer	molregno	1232397	COc1ccc(NC(=Nc2ccccc2)S)cn1	7809	2
736646	actual	5.281	2.00043451177402	inhibitor	molregno	736646	COc1ccc2[nH]c(C)c(c3csc(N)n3)c2c1	6831	9
556843	predicted	4.2827023683588	2.74970226360296	inhibitor	molregno	556843	Cc1ccccc1c2nnc(NC(=O)C3CC3)s2	3843	6
377565	predicted	3.03886619107655	5.20707697606791	enhancer	molregno	377565	Cc1ccc(CNc2ncnc3[nH]cnc23)cc1	2876	2
1626028	predicted	4.37094882015314	4.01051142583003	inhibitor	molregno	1626028	CCC(=O)Nc1nc(N)nc2ccc3[nH]ccc3c12	9521	3
1158911	predicted	4.37407555876389	3.49089511059461	inhibitor	molregno	1158911	O=C1\C(=C\c2c[nH]cn2)\CNC/C/1=C\c3c[nH]cn3	7529	2
873471	actual	6.4	2.00043451177402	inhibitor	molregno	873471	CN1C(=O)N(C)c2[nH]c(Nc3ccccc3)nc2C1=O	5043	13
57987	predicted	3	5.05677747926747	enhancer	molregno	57987	[O-][N+](=O)c1cc(c2nc(ccc2c1)N3CCNCC3)[N+](=O)[O-]	1118	2
624177	predicted	3.26423133159227	5.10749376313523	enhancer	molregno	624177	[O-][N+](=O)c1ccc2sc(NC(=S)NC(=O)N3CCOCC3)nc2c1	4339	12
998206	predicted	3	4.98106058920426	enhancer	molregno	998206	CCC(=O)Nc1ccc(cc1)c2nn3c(C)nnc3s2	5139	2
890084	predicted	4.48299595651943	4.03690550421732	inhibitor	molregno	890084	Cc1cc(nn1CC(=O)NN=C(S)Nc2ccc(cc2)[N+](=O)[O-])[N+](=O)[O-]	6301	14
229905	predicted	3.01090150623051	5.90171169513425	enhancer	molregno	229905	CNC(=O)c1cccc2ccc(OC)cc12	2194	2
617345	predicted	3.01493456069645	5.51342283115843	enhancer	drug	CASSIARIN C	CC1Cc2nc(C)cc3cc(O)cc(O1)c23	4297	2
930939	actual	5.247	2.00043451177402	inhibitor	molregno	930939	OC(=O)c1cccc2c3CCCCc3[nH]c12	6832	5
1069973	predicted	4.48257281437172	2.57434565709741	inhibitor	molregno	1069973	COc1ccc2sc3C(=O)NCCCSc3c2c1	4019	2
434531	predicted	4.43094756908352	2.54045426522596	inhibitor	molregno	434531	Oc1cc2CCNC(c3occc3)c2cc1O	3240	2
2091798	predicted	4.31464592091669	3.19882817625352	inhibitor	molregno	2091798	Oc1ccc(CNc2ccccc2O)cc1O	6107	2
923057	predicted	4.33908987876206	3.11007151673959	inhibitor	molregno	923057	COC(=O)C1=C(O)\C(=C/c2sccc2C)\N=C1C	6288	5
252350	predicted	3.10699561514126	5.99609224353968	enhancer	molregno	252350	NS(=O)(=O)OCc1ccc(cc1)c2ccccc2	1816	3
753037	predicted	4.64480953080739	2.62927391061699	inhibitor	molregno	753037	O=S(=O)(N1CCSC1c2occc2)c3ccccc3	6084	13
381810	predicted	4.645	3.02799332073062	inhibitor	molregno	381810	Cc1ccc(CSc2ccncc2)cc1	2888	5
155854	predicted	4.29213425033785	2.5129964458132	inhibitor	molregno	155854	CNc1cc(Br)cc(NS(=O)(=O)c2ccc(N)cc2)c1	141	2
2042208	predicted	3.21568135679368	5.32552379753621	enhancer	molregno	2042208	CC(C)c1cc(Cl)c(I)cc1Oc2cnc(N)nc2N	11303	3
810599	actual	4.766	2.00043451177402	inhibitor	molregno	810599	Clc1nnc(N2CCCCC2)c3ccccc13	5859	10
2086468	predicted	5.32848547660195	3.26856368377068	inhibitor	molregno	2086468	CC(=N\N=C\1/SCC(=O)N1Cc2ccc(Cl)cc2)C	11574	7
2086464	predicted	5.32848547660195	3.26856368377068	inhibitor	molregno	2086464	CC(=N\N=C\1/SCC(=O)N1Cc2cccc(Cl)c2)C	11574	7
2086460	predicted	5.32848547660195	3.26856368377068	inhibitor	molregno	2086460	CC(=N\N=C\1/SCC(=O)N1Cc2ccccc2Cl)C	11574	7
1685478	actual	3	5.54967192186827	enhancer	molregno	1685478	COc1ccc(\C=N\Nc2ncnc(Cl)c2N)cc1OC	4850	16
765392	actual	3	5.06963592814139	enhancer	molregno	765392	Cc1c(Cl)c(nn1CCCC(=O)Nc2cccnc2)[N+](=O)[O-]	6432	4
728411	actual	3	5.10473535052001	enhancer	molregno	728411	COc1ccc(Cl)cc1n2c(C)ccc2C	6439	4
2077510	predicted	5.10009500433602	2.96665124035615	inhibitor	molregno	2077510	CCOC(=O)C(\C=N\OC)c1ccc(cc1)C(F)(F)F	11493	4
1113752	predicted	4.44141860122545	3.62203349087795	inhibitor	molregno	1113752	Nc1ccc(CCc2ccccn2)cc1	4443	3
1539757	predicted	4.30746944626546	2.9010512665688	inhibitor	molregno	1539757	CNc1ccc(cn1)c2ccccc2OC	9188	2
734586	actual	3	5.30756086282294	enhancer	molregno	734586	COc1ccccc1Nc2ccc(N)cc2	1497	18
440190	predicted	4.51601580049205	2.78595861941658	inhibitor	molregno	440190	OC(=O)c1ccccc1OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-]	3231	2
13068	predicted	3.05437375240758	5.09878011835653	enhancer	molregno	13068	CCn1ccnc1C2COc3ccccc3O2	248	2
581724	predicted	5.595	3.70109980608642	inhibitor	molregno	581724	C[C@H](N)C(=O)Nc1ccc(O)c2ccccc12	4051	2
774527	predicted	4.44799690692992	3.17502407033593	inhibitor	molregno	774527	Nc1ccc(Cc2ccc(N)c(O)c2)cc1O	4763	19
376857	predicted	4.46442425546345	3.31213830380886	inhibitor	molregno	376857	Cc1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1	141	3
754838	actual	6.205	2.00043451177402	inhibitor	molregno	754838	Cc1ccc(cc1)S(=O)(=O)NNc2ccccc2	5487	27
997212	actual	4.982	2.00043451177402	inhibitor	molregno	997212	COc1cccc(CNC(=O)Nc2cccs2)c1	2173	20
891783	actual	5.921	2.00043451177402	inhibitor	molregno	891783	CCc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1	6485	4
1606448	predicted	4.3293094734352	2.89062633106716	inhibitor	molregno	1606448	OC(=O)[C@@H]1CC2(CN1S(=O)(=O)c3ccc(cc3)[N+](=O)[O-])SCCS2	9415	3
397017	predicted	5.016	2.65625564680972	inhibitor	molregno	397017	CNc1cc(oc1C(=O)N=C(N)N)c2ccccc2	3003	2
396974	predicted	4.45425	3.07002109917229	inhibitor	molregno	396974	Cc1cccc(c1)c2oc(C(=O)N=C(N)N)c(N)c2	3003	2
1013187	actual	5.247	2.00043451177402	inhibitor	molregno	1013187	Cc1cc(C)nc(NNC(=O)c2ccccc2O)n1	4868	9
1421791	predicted	4.513	3.47379571548933	inhibitor	molregno	1421791	O=C(Nc1nc(n[nH]1)c2ccccc2)C3CCCO3	5299	4
1011305	predicted	6.236	2.00043451177402	inhibitor	molregno	1011305	CC(=O)NNc1nc(cs1)c2ccc(NC(=O)C)cc2	5759	7
614455	predicted	7.503	2.00043451177402	inhibitor	molregno	614455	CN1C(=O)N(C)C(=O)C(=CNNc2ccccc2)C1=O	4279	16
871551	actual	3	8.99995656838041	enhancer	molregno	871551	[O-][N+](=O)c1ccc(cc1)N2N=C(CC2=O)N3CCOCC3	5337	15
901633	actual	7.101	2.00043451177402	inhibitor	molregno	901633	NNS(=O)(=O)c1ccc2c(Cc3cc(ccc23)S(=O)(=O)NN)c1	6898	10
184122	predicted	3.03218815757602	6.14451841577437	enhancer	molregno	184122	CC(=O)CCNC(=O)c1cc(N2CC2)c(cc1[N+](=O)[O-])[N+](=O)[O-]	327	5
110665	predicted	3.01150033481416	5.79240516046115	enhancer	molregno	110665	[O-][N+](=O)c1cc(c(cc1N2CC2)C(=O)N3CCOCC3)[N+](=O)[O-]	55	2
212349	predicted	3.313125	5.16634766790446	enhancer	molregno	212349	[Na+].NC(=O)c1ccc(NC(=O)N2CCC3C2C(=O)N3OS(=O)(=O)[O-])cc1	422	4
1019867	actual	5.733	2.00043451177402	inhibitor	molregno	1019867	CCn1c(S)nnc1CN2C(=O)CSc3ccccc23	7016	5
771440	actual	6.178	2.00043451177402	inhibitor	molregno	771440	Cc1[nH]c2ccc(cc2c1C)c3nnc(S)n3C	5276	16
807948	actual	3	5.0871501757189	enhancer	molregno	807948	CCn1c(CSc2n[nH]c(N)n2)nc3cc(ccc13)C(=O)O	5137	21
168892	predicted	4.51417193601987	3.3641179341809	inhibitor	molregno	168892	COc1cc(cc(OC)c1O)c2nc3c(N)nc(N)nc3[nH]2	42	3
848772	actual	8.337	2.00043451177402	inhibitor	molregno	848772	Cc1ccc(Nc2nc(CSc3n[nH]c(N)n3)cs2)cc1	3350	14
1001343	actual	5.813	2.00043451177402	inhibitor	molregno	1001343	Cc1ccc(Nc2nc(CSc3nnnn3C)cs2)cc1	5933	15
1365778	predicted	3.06440773092283	5.19450114377988	enhancer	molregno	1365778	Cc1cc(Nc2ccnc(NCc3onc(c3)C(=O)N)n2)n[nH]1	6427	4
1686425	actual	3	5.0871501757189	enhancer	molregno	1686425	Cc1no[n+]([O-])c1COc2cccc(\C=N\Nc3nncn3N)c2	5416	17
1727372	predicted	3.37417115328407	5.63088130441727	enhancer	molregno	1727372	Brc1cc(Br)c2nc(SCCN3CCOCC3)[nH]c2c1	9595	3
1978209	predicted	4.328525571008	4.0854735236087	inhibitor	molregno	1978209	CC(C)N(Cc1cnc[nH]1)c2ccc(Br)c(Cl)c2	8857	2
183982	predicted	4.47867348400642	3.54178917082818	inhibitor	molregno	183982	CC1(C)[C@@H]([C@H]1c2ccc(F)c(Br)c2)C(=O)N=C(N)N	272	2
1222294	actual	3	6.27875360095283	enhancer	molregno	1222294	COc1cc(C2NC(=O)CCC2[N+](=O)[O-])c(OC)cc1Br	7794	2
145398	predicted	3.10614805086087	5.39204026707407	enhancer	molregno	145398	CC(=O)NC1[C@H](O)C(C)(C)Oc2cc(c(Br)cc12)[N+](=O)[O-]	1750	2
844050	actual	4.868	2.00043451177402	inhibitor	molregno	844050	CC(=O)NCCCc1c[nH]c2ccc(Cl)cc12	7025	4
429365	predicted	5.2335	2.54411455130937	inhibitor	molregno	429365	CN1CCN(CC1)c2nc3ccccc3nc2Cl	3289	2
748669	predicted	4.4866912920282	2.4854834880806	inhibitor	molregno	748669	CCn1c(S)nnc1CCNC(=O)c2ccc(Cl)cc2	6679	4
587785	predicted	4.33425	3.18735206461181	inhibitor	molregno	587785	CCN(CC)c1[s+]c(cs1)c2ccc(Cl)cc2	4114	3
1217575	actual	3	5.2498774732166	enhancer	molregno	1217575	FC(F)Sc1ccc(NC(=O)CN2CCNC(=O)C2)cc1	7757	3
381680	predicted	4.35721751613029	3.33349955358692	inhibitor	drug	ACETYLTRYPTOPHANAMIDE	CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N	2890	3
933046	predicted	4.4772285759851	2.55045809413479	inhibitor	molregno	933046	Cc1onc(c1)C(=O)NNc2ccc(C)c(C)c2	6113	14
1685388	actual	5.435	2.00043451177402	inhibitor	molregno	1685388	CC(=O)c1ccc(N\N=C/2\CCCNC2=O)cc1	6345	7
1274173	predicted	4.54667986046859	3.15841746415945	inhibitor	molregno	1274173	CSc1nc(O)c(Nc2ccc(C)c(C)c2)c(O)n1	8006	2
617010	predicted	4.56925465497266	3.27677006859779	inhibitor	molregno	617010	COc1ccc(Nc2cnccc2NS(=O)(=O)C)cc1	4291	3
617009	predicted	4.772375	2.80772492367621	inhibitor	molregno	617009	COc1cccc(Nc2cnccc2NS(=O)(=O)C)c1	4291	2
896074	actual	3	5.78837041556533	enhancer	molregno	896074	O=C(CN1C(=O)C2CCCCC2C1=O)Nc3nccs3	6517	3
1219706	actual	3	5.72015930340596	enhancer	molregno	1219706	Cc1occc1C(=O)Nc2cnn(CCCC(=O)O)c2	7821	2
1262675	predicted	4.3894538246393	3.06570996577538	inhibitor	molregno	1262675	COc1cc(cc(OC)c1OC)C(=O)c2sc(N)nc2N	7957	5
903670	actual	3	8.99995656838041	enhancer	molregno	903670	CCOCCCNC(=O)\C(=C\c1oc(cc1)[N+](=O)[O-])\C#N	5073	25
785782	actual	6.249	2.00043451177402	inhibitor	molregno	785782	CCc1nc(SCc2cccnc2)nc(O)c1C	5151	4
885363	predicted	5.43675	3.63913622430329	inhibitor	molregno	885363	CCc1c(C)nc(SCc2cccnc2)nc1O	5151	2
725154	predicted	4.33251423971799	2.60457745843682	inhibitor	molregno	725154	CCOc1ccccc1c2nnc(S)n2CC=C	5360	8
378482	predicted	3	5.29672752265203	enhancer	molregno	378482	CN(C)c1ccc(cc1)C(=O)Nc2ncc(C)s2	2894	2
17359	predicted	4.66110978429427	2.95995889566505	inhibitor	molregno	17359	S=C(Nc1ccccc1)OCCCc2c[nH]cn2	1613	2
886221	actual	6.931	2.00043451177402	inhibitor	molregno	886221	Cc1ccc(cc1)C(=O)NCCSc2snnc2C	5677	9
711631	predicted	4.6619293051101	2.91631091198814	inhibitor	molregno	711631	CC1S\C(=N\N=C\CCSc2ccccc2)\NC1=S	4609	3
535751	predicted	4.46085284323327	2.85379714929182	inhibitor	molregno	535751	Cl.Cc1nc(NC(=N)N)nc2cc3CCCc3cc12	3492	3
1686035	predicted	5.525	2.00043451177402	inhibitor	molregno	1686035	COc1nc(Oc2ccc(\C=N\O)cc2)nc(n1)N(C)C	6810	6
313427	predicted	3	5.18810483662618	enhancer	molregno	313427	C[C@@]1(O)[C@H](O)[C@@H](CO)OC1n2cc(C#N)c3c(N)ncnc23	67	2
1233774	actual	3	6.69019608002852	enhancer	molregno	1233774	COc1ccc(NC(=O)Cn2nc(C)c(c2C)[N+](=O)[O-])cn1	7767	2
2076776	predicted	5.06606854145011	3.63481396725581	inhibitor	molregno	2076776	OC[C@H]1N\C(=N/OC(=O)Nc2ccc3nsnc3c2)\[C@H](O)[C@@H](O)[C@@H]1O	3275	3
1175673	predicted	3.03283979218701	5.91468465786277	enhancer	molregno	1175673	CC(O)c1cccc(c1)c2c(C)onc2C	7645	4
1122907	predicted	3.08252737854733	5.50019554007722	enhancer	molregno	1122907	CC(CS)C(=O)N1C(Cc2cc(O)ccc12)C(=O)O.C3CCC(CC3)NC4CCCCC4	1108	2
1122907	predicted	3.08252737854733	5.50019554007722	enhancer	molregno	1122907	CC(CS)C(=O)N1C(Cc2cc(O)ccc12)C(=O)O.C3CCC(CC3)NC4CCCCC4	1108	2
1366446	predicted	3.38144609665226	6.07852046553369	enhancer	molregno	1366446	COc1cc(\C=C\C(=O)OCCCO[N+](=O)[O-])ccc1O	8629	11
1514374	predicted	4.42306820289677	3.79140578490433	inhibitor	molregno	1514374	C1CCC(CC1)SSc2nc3ccccc3s2	9048	2
1952885	predicted	5.14640739610867	2.18667388785894	inhibitor	molregno	1952885	CCCCCC(=O)c1c(O)c(Br)c(OC)c(Br)c1O	6887	2
1978185	predicted	4.59166401174647	3.6248649455211	inhibitor	molregno	1978185	CC(C)N(Cc1cnc[nH]1)c2cccc(Br)c2	8857	2
1608481	predicted	3.20857034864573	6.26389746879076	enhancer	molregno	1608481	OC(=O)\C=C\C(=O)O.Brc1cncc(c1)C(=O)N2C[C@@H]3CNC[C@@H](C3)C2	9425	4
1952889	predicted	4.46496968632009	2.18667388785894	inhibitor	molregno	1952889	CCCCCC(=O)c1c(O)c(Cl)c(C)c(Cl)c1O	6887	2
1574073	predicted	4.57990647598265	2.18667388785894	inhibitor	molregno	1574073	CCCCCC(=O)c1c(O)c(Cl)c(OC)c(Cl)c1O	6887	3
1446005	predicted	4.96589554623262	3.45009092657436	inhibitor	molregno	1446005	CC(C)N(Cc1ncc[nH]1)c2cccc(Cl)c2	8857	2
1446003	predicted	4.93682285894696	3.44045013330547	inhibitor	molregno	1446003	CC(C)N(Cc1ncc[nH]1)c2ccc(Cl)cc2	8857	2
374795	predicted	4.6887420348297	3.10126810046531	inhibitor	molregno	374795	Cl.CN(C)CCC(=O)\C=C\c1ccccc1Cl	2860	2
374795	predicted	4.6887420348297	3.10126810046531	inhibitor	molregno	374795	Cl.CN(C)CCC(=O)\C=C\c1ccccc1Cl	2860	2
1634278	actual	3	8.99995656838041	enhancer	molregno	1634278	CC(C)(C)C1=CC(=O)N(N1)c2ccccc2	5012	27
1575283	predicted	5.08875	3.86280741151081	inhibitor	molregno	1575283	CC(C)CC1=Cc2c(N)cccc2C(=O)N1	9304	2
45601	predicted	4.28342079073709	3.97694884015451	inhibitor	molregno	45601	C\C(=C/CN\N=C(/C)\C(=O)O)\c1ccccc1	2136	2
46166	predicted	4.28342079073709	3.97694884015451	inhibitor	molregno	46166	C\C(=N/NC\C=C\c1cccc(C)c1)\C(=O)O	2136	2
91371	predicted	4.11675	5.36474451773191	enhancer	molregno	91371	COc1cc(N2CCNCC2)c3occc3c1	678	2
92249	predicted	4.11675	5.36474451773191	enhancer	molregno	92249	COc1ccc(N2CCNCC2)c3occc13	678	2
550302	predicted	3.68609414819758	5.19638417888229	enhancer	molregno	550302	Cl.CCOC1(COc2ccccc2O1)C3=NCCN3	933	7
550302	predicted	3.68609414819758	5.19638417888229	enhancer	molregno	550302	Cl.CCOC1(COc2ccccc2O1)C3=NCCN3	933	7
1082321	actual	3	5.10473535052001	enhancer	molregno	1082321	CC1C(=O)N2CCCc3cc(NS(=O)(=O)C)cc1c23	6683	2
917434	actual	3	5.03476210625921	enhancer	molregno	917434	OCCN(CCO)S(=O)(=O)c1cccc2cccnc12	6061	2
969132	predicted	4.84200838213406	2.43582562358054	inhibitor	molregno	969132	CC(=O)N1CCN=C1SCc2ccc(C)cc2	5380	5
1107542	actual	3	5.0871501757189	enhancer	molregno	1107542	S=C(NC1CC1)N2CCCc3ccccc23	7420	3
600718	predicted	3	5.90244983639358	enhancer	molregno	600718	C1CN2CCC1N(CC2)c3oc4ncccc4n3	3998	3
600717	predicted	3	5.90244983639358	enhancer	molregno	600717	C1CN2CCC1N(CC2)c3oc4cnccc4n3	3998	3
861242	predicted	3.04950966618999	4.99793306862073	enhancer	molregno	861242	CCc1ccc(cc1)n2nc(CO)c(n2)C(=O)NC	4695	8
1035048	actual	5.235	2.00043451177402	inhibitor	molregno	1035048	Cc1onc(c1)C(=O)Nc2nnc(s2)C3CCCCC3	5905	7
835058	actual	3	5.32735893438633	enhancer	molregno	835058	CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C=CSC2=N)cc1	5051	2
663463	predicted	3.25521960888811	5.18790399420796	enhancer	drug	FURALTADONE	[O-][N+](=O)c1oc(\C=N\N2CC(CN3CCOCC3)OC2=O)cc1	5780	2
936489	predicted	3.08660155348687	5.20148522898161	enhancer	molregno	936489	[O-][N+](=O)c1oc(\C=N/N2C[C@@H](CN3CCOCC3)OC2=O)cc1	5780	5
1992454	predicted	3.12182934503449	5.05510807303666	enhancer	molregno	1992454	NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1	422	3
900433	predicted	3.00637407861848	5.07901863175328	enhancer	molregno	900433	CN1NC(=N)c2cn([C@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c4ncnc1c24	67	5
976592	predicted	3.00434596269442	5.20450991845683	enhancer	molregno	976592	CN1NC(=N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c4ncnc1c24	67	4
193952	predicted	3.12558838975023	5.08315996783982	enhancer	drug	TRICIRIBINE	CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4ncnc1c24	67	264
738774	predicted	3.14258559196059	5.14007541918158	enhancer	molregno	738774	CN1N=C(N)c2cn([C@@H]3O[C@H](CO)C(O)[C@@H]3O)c4ncnc1c24	67	11
875144	actual	3	5.12240640009291	enhancer	molregno	875144	COC(=O)c1oc2CCCC3(SCCS3)c2c1C	5412	10
464000	predicted	3.23355426641187	5.21874203943617	enhancer	molregno	464000	COC(=O)c1ccc(OC=C(C)C)c(OC)c1	3415	2
375307	predicted	4.4065	2.44103959517382	inhibitor	drug	GRANDINOL	CC(C)CC(=O)c1c(O)c(C)c(O)c(C=O)c1O	1269	6
1147151	predicted	5.04174250108401	2.8608404554106	inhibitor	molregno	1147151	CC(C)CC(NO)c1c[nH]c2ccc(Br)cc12	7495	3
902741	predicted	3.26190888557702	6.28513158792497	enhancer	molregno	902741	Cl.Cl.CN(CCCl)Cc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	4847	4
386496	predicted	4.36332142857143	4.10682875399723	inhibitor	molregno	386496	Oc1ccc(Cl)cc1\C=N\CCN2CCOCC2	2911	3
568852	predicted	4.36361386409745	3.0289295831681	inhibitor	molregno	568852	ONC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccccc1Cl	3994	2
1487471	predicted	4.48346077491333	2.49840455064742	inhibitor	molregno	1487471	CCCOP1(=S)Oc2ccc(Cl)cc2CN1CC=C	8957	2
861778	predicted	4.66990718962087	2.0563063245995	inhibitor	molregno	861778	CCCCCC(=O)c1c(O)cc(OC)c(Cl)c1O	6887	5
676239	predicted	3.00575016740708	5.05996245773917	enhancer	molregno	676239	Br.CN1CCc2cccc3CCC(C1)c23	2043	5
862754	predicted	5.946	2.00043451177402	inhibitor	molregno	862754	Cl.Nc1ccc2[nH]c(nc2c1)C3CCCCC3	5424	10
1446004	predicted	4.79420321278911	3.15218690980032	inhibitor	molregno	1446004	CC(C)N(Cc1ncc[nH]1)c2ccccc2	8857	2
1446038	predicted	4.41976937515911	2.4997301065459	inhibitor	molregno	1446038	CC(C)N(Cc1c[nH]cn1)c2ccccc2	8858	2
1975567	predicted	4.79420321278911	2.84191821529846	inhibitor	molregno	1975567	CCN(Cc1cnc[nH]1)c2cccc(C)c2	4852	2
963662	predicted	3.0865251217778	5.18779493661632	enhancer	molregno	963662	CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N	4753	17
159965	predicted	5.06432904473006	2.62678089683816	inhibitor	molregno	159965	CSc1nc(CC(C)(C)C)nc(OCC(=O)O)c1C#N	532	2
908374	predicted	3.24082849404848	5.72400528046601	enhancer	molregno	908374	COCCN=C(S)Nc1cc(OC)c(OC)cc1C#N	6483	5
590484	predicted	4.44722585922718	3.371957958928	inhibitor	molregno	590484	CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C	4180	2
2081476	predicted	4.52862231304351	2.2984175135099	inhibitor	molregno	2081476	CCc1ccc2nc(NC(=O)NC(C)C)sc2c1	11509	2
753250	actual	5.748	2.00043451177402	inhibitor	molregno	753250	SC1=NC2(CCCCC2)NN1c3ccccc3	5394	13
963855	predicted	4.3384593304343	2.39489347949171	inhibitor	molregno	963855	COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1	6939	3
202145	predicted	3.19684797677964	5.24417494572526	enhancer	molregno	202145	CN(CC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1)C(=N)N	2189	4
859483	predicted	3.00673492869487	5.03650378062498	enhancer	molregno	859483	NC1=NC2=C(N(CC=C)C(=O)N2C3OC(CO)C(O)C3O)C(=O)N1	364	3
435975	predicted	3.34614401177852	5.82753789212658	enhancer	molregno	435975	CC1CCCC(C)N1[N+](=NOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[O-]	3198	2
1448100	predicted	3.0853646631799	5.09685581818102	enhancer	molregno	1448100	Nc1nc(CN2C=CC(=O)C(=C2)S(=O)(=O)N)nc(n1)N3CCOCC3	8843	5
756435	actual	4.949	2.00043451177402	inhibitor	molregno	756435	CCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1	6358	11
756435	actual	4.949	2.00043451177402	inhibitor	molregno	756435	CCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1	6358	11
1004213	actual	3	5.06963592814139	enhancer	molregno	1004213	OC(=O)C(=O)O.Brc1cccc(OCCN2CCCCC2)c1	5434	6
1487474	predicted	4.59067979206617	2.92019661008864	inhibitor	molregno	1487474	CCOP1(=S)Oc2cc(Cl)c(Cl)cc2CN1CC(C)C	8957	2
1952888	predicted	4.89808671055965	2.86885919386446	inhibitor	molregno	1952888	CCCCCCc1c(O)c(Cl)c(OC)c(Cl)c1O	199	2
1839234	predicted	4.38085602492206	3.00645249555613	inhibitor	molregno	1839234	CC(C)Oc1ccc(Cl)cc1[C@@H]2C[C@H]2CN.OC(=O)C(F)(F)F	10061	3
1839235	predicted	4.3777413088562	3.11625466309523	inhibitor	molregno	1839235	CC(C)Oc1ccc(Cl)cc1[C@H]2C[C@@H]2CN.OC(=O)C(F)(F)F	10061	4
211913	predicted	4.41311780390201	3.91892642420039	inhibitor	molregno	211913	[I-].C[N+]1(C)CCN(CC1)c2cccc(c2)C(F)(F)F	763	3
214833	predicted	4.33425	3.66069108265106	inhibitor	molregno	214833	C[N+]1(C)CCN(CC1)c2cccc(c2)C(F)(F)F	763	6
854318	actual	3	5.03476210625921	enhancer	molregno	854318	Fc1ccccc1OCCCN2CCOCC2	5576	6
756241	predicted	5.529	2.00043451177402	inhibitor	molregno	756241	CC(=O)Nc1ccc(cc1)N2CCCCC2	5716	6
1961158	predicted	4.40981896789979	3.84849700906806	inhibitor	molregno	1961158	CCC(=O)NCC1CCc2ccccc2N1	10813	2
622649	predicted	4.4577833239325	2.82618582043149	inhibitor	molregno	622649	OP(=O)(O)C(CCCCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)P(=O)(O)O	4327	2
883626	actual	3	8.99995656838041	enhancer	molregno	883626	CCS(=O)(=O)NCc1ccc2c(cc(C)n2C)c1	5126	9
838158	actual	5.04	2.00043451177402	inhibitor	molregno	838158	CC(C)c1cc(C(=O)N)c(NC(=O)C2CCC2)s1	6630	3
910806	actual	3	5.03476210625921	enhancer	molregno	910806	CC1CCc2nc(NC(=O)C3CCCO3)sc2C1	5299	18
799666	actual	3	8.99995656838041	enhancer	molregno	799666	Nc1sc2CCCCc2c1C(=O)NC3CCS(=O)(=O)C3	5265	17
553920	predicted	3	5.07771189599828	enhancer	molregno	553920	CC\N=C(/S)\[C@@]1(CCCC[S+]1[O-])c2cccnc2	91	2
256919	predicted	4.3229829612694	3.21077062660455	inhibitor	molregno	256919	CO\N=C(/C)\c1ccccc1NCC2=NCCN2	1083	4
879710	actual	3	8.99995656838041	enhancer	molregno	879710	CCCSc1nc(N)c2c3CCN(C)Cc3sc2n1	5478	12
856956	predicted	3.19341546317979	5.36689011637014	enhancer	molregno	856956	CC(C)Sc1nc(N)c2c3CCN(C)Cc3sc2n1	5478	20
73445	predicted	3.29298363785498	6.07601567416372	enhancer	molregno	73445	CN1CCN(CC1)S(=O)(=O)c2ccc3nc(N)nc(N)c3c2	651	3
1169638	predicted	3.24565647598264	5.40320571977074	enhancer	molregno	1169638	CCOP(=O)(OCC)C(Cc1ccccc1)N=C=S	7570	5
298532	predicted	5.13306714551854	2.3634182437659	inhibitor	molregno	298532	CCCC\C=C\C=C\[C@@]1(C)SC(=CC1=O)O	415	3
1475636	predicted	3.15856310080462	5.44352178097451	enhancer	molregno	1475636	CC12OC(C)(C3OOC1O3)C4CCCCC2C4=O	1516	5
1475635	predicted	3.14201022600963	4.99164834736622	enhancer	molregno	1475635	CC12OOC(O1)C3OC2(C)C4CCCCC3C4=O	1516	3
889409	actual	3	8.99995656838041	enhancer	molregno	889409	Cl.CCN1CCCC1CNS(=O)(=O)c2ccc(Br)cc2	6375	5
1487472	predicted	5.24966703570879	3.02177788818022	inhibitor	molregno	1487472	CCOP1(=S)Oc2ccc(Cl)cc2CN1CC(C)C	8957	2
971957	predicted	4.955	2.00043451177402	inhibitor	molregno	971957	CC1CCCCN1c2ccc(N)cc2C(=O)N	5948	7
724544	actual	3	5.30756086282294	enhancer	molregno	724544	Cc1ccc(N)cc1NC(=O)CN2CCOCC2	6815	4
1085274	actual	5.12	2.00043451177402	inhibitor	molregno	1085274	COc1ccc(N)cc1NC(=O)CN2CCCC2	4945	6
752754	actual	3	5.14017870316504	enhancer	molregno	752754	COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(C)CC2	6104	3
965241	predicted	3.01697610136611	5.21127199573693	enhancer	molregno	965241	CS(=O)(=O)c1ccc(NCCN2CCOCC2)c(c1)[N+](=O)[O-]	6647	2
846458	actual	5.662	2.00043451177402	inhibitor	molregno	846458	CN(C)c1ccc(cc1)C(=S)N2CCNCC2	3475	2
1310833	predicted	3.00711908495012	5.34051428461441	enhancer	molregno	1310833	CN1C(=O)N(C)c2nc(C[N+]3([O-])CCOCC3)n(C)c2C1=O	8272	2
1385695	predicted	3	4.99019512100109	enhancer	molregno	1385695	CCNC(=O)N=NNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	67	5
1701310	actual	3	5.06963592814139	enhancer	molregno	1701310	Cl.COc1ccc(\C=N\NC(C)(C)C)c(OC)c1	5044	9
776208	actual	3	5.2498774732166	enhancer	molregno	776208	CC(O)CNCCCOc1cc(C)ccc1[N+](=O)[O-].OC(=O)C(=O)O	5540	8
2023307	predicted	4.32829223333414	4.19227845767619	inhibitor	molregno	2023307	CCCNC(=O)c1ccc(s1)N2CCCCC2	10360	3
837624	predicted	5.761	2.00043451177402	inhibitor	molregno	837624	Cl.CCN1CCN(CC1)c2ccc(N)cc2C	5208	11
1833141	predicted	3	5.15039442328661	enhancer	molregno	1833141	O=C1CCCN1C2CC(=NO2)CCN3CCCC3	10028	2
1300682	predicted	4.37785602492206	2.96737507169974	inhibitor	molregno	1300682	CCOC(=O)c1csc(NC(=O)CCN(CC)CC)n1	8357	2
812512	predicted	3.07576311559524	5.08391438993917	enhancer	molregno	812512	CCSc1oc(nn1)[C@@H]2CCCN2C(=O)OC(C)(C)C	6478	3
1163221	predicted	3.07310745597551	5.07534595372827	enhancer	molregno	1163221	Cl.CN1CC(=O)N(CC(=O)NO)C(=O)C12CCCCCC2	7544	2
79110	predicted	3.06111396491799	5.29806915159834	enhancer	molregno	79110	COc1ccc(cc1C(=O)NC(C)CN(C)C)S(=O)(=O)N	1057	5
1424172	predicted	3.09376531584793	5.14673472632604	enhancer	molregno	1424172	NC1=Nc2c(ncn2CCN(CCCC(=O)O)CCP(=O)(O)O)C(=O)N1	8752	2
1311309	predicted	4.33278295379268	3.03768899578984	inhibitor	molregno	1311309	CN(C)CC1CCC(=C2CCCC2)C1=O	7886	2
1488199	predicted	3.10071684650197	5.24549186458385	enhancer	drug	TREHAZOLIN	OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](O2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O	611	2
543410	predicted	3.02005300434265	4.98278681841368	enhancer	molregno	543410	Cl.CC(C)(CCCCCCn1ccnc1)C(=O)O	1295	2
543434	predicted	3.02935628419675	4.98278681841368	enhancer	molregno	543434	Cl.CC(C)(CCCCCCC(=O)O)n1ccnc1	1300	2
543412	predicted	3.67640150623051	5.16520736350099	enhancer	molregno	543412	Cl.CC(C)(CCCCn1ccnc1)CCC(=O)O	1295	2
1382812	predicted	3	5.38886035082012	enhancer	drug	RANITIDINE HYDROCHLORIDE	Cl.CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1	28	2
1382812	predicted	3	5.38886035082012	enhancer	drug	RANITIDINE HYDROCHLORIDE	Cl.CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1	28	2
620275	actual	3	5.38886035082012	enhancer	molregno	620275	Cl.CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1	28	8
620275	actual	3	5.38886035082012	enhancer	molregno	620275	Cl.CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1	28	8
620275	actual	3	5.38886035082012	enhancer	molregno	620275	Cl.CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1	28	8
754749	predicted	3.0139920348297	5.38886035082012	enhancer	molregno	754749	Cl.CN\C(=C\[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1	28	3
754749	predicted	3.0139920348297	5.38886035082012	enhancer	molregno	754749	Cl.CN\C(=C\[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1	28	3
1153672	predicted	3.00162809283832	5.38734405047448	enhancer	chemblDrug	RANITIDINE	CNC(=C[N+](=O)[O-])NCCSCc1oc(CN(C)C)cc1	28	33
752880	actual	5.469	2.00043451177402	inhibitor	molregno	752880	CCN(CC)CCNS(=O)(=O)c1ccc(cc1)C(=O)NN	6513	5
827678	predicted	3	5.04309735257291	enhancer	molregno	827678	CN(C)S(=O)(=O)c1c(C)nn(CC(=O)NC2CCS(=O)(=O)C2)c1C	6674	2
1992424	predicted	3	5.18057936508087	enhancer	molregno	1992424	OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)NCC3CCCCN3	422	3
291152	predicted	3	5.24174930048184	enhancer	molregno	291152	CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCC(NN)C(=O)O)C(=O)O	5	2
213318	predicted	3.21209750278794	5.4593751974481	enhancer	molregno	213318	CCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1356	2
438351	predicted	4.36220405123936	3.75158847515662	inhibitor	molregno	438351	CCCCCCCCCCSCC(=O)C(F)(F)F	3185	6
676081	predicted	3.16421071498029	5.24294840327054	enhancer	molregno	676081	CN(CC#CCN1CCCC1)C(=O)CCCN.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	1286	3
2060510	predicted	4.33657238920513	2.69365714028651	inhibitor	molregno	2060510	CCCCCCCOCCc1scnc1C	11390	2
1741118	predicted	4.47059974717187	3.37089860042448	inhibitor	molregno	1741118	S=C1SSCCN1CCCCC2CCCCC2	9692	2
477029	predicted	3	5.04452363101907	enhancer	molregno	477029	CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(=O)C)C(=O)O	5	3
1828129	predicted	3.19684797677964	6.08545157531361	enhancer	molregno	1828129	NC1=Nc2c(ncn2CCN(CCCCP(=O)(O)O)CCP(=O)(O)O)C(=O)N1	8752	2
1828131	predicted	3.10983087896569	5.50801145322564	enhancer	molregno	1828131	NC1=Nc2c(ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)C(=O)N1	8752	2
1495047	predicted	4.383992501084	3.13090221786293	inhibitor	molregno	1495047	C[C@H]1COP(=S)(N1)OC\C=C(/C)\CCC=C(C)C	9021	3
472353	predicted	4.33425	2.84754966505916	inhibitor	molregno	472353	CCCCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F	3405	2
990225	predicted	3	5.07482054923238	enhancer	molregno	990225	O[C@H](CN1CCCCC1)CN2CCN(CC2)C=O	7031	2
551395	predicted	3	5.12933115342754	enhancer	molregno	551395	Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCCN=C(N)N	138	7
551395	predicted	3	5.12933115342754	enhancer	molregno	551395	Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCCN=C(N)N	138	7
1073631	predicted	3.02525598260577	5.17614378596434	enhancer	molregno	1073631	CN(C1CNC(=NC1=O)NC(=O)N)C(=O)C[C@@H](N)CCCN\C(=N/O)\N	138	2
1672560	predicted	4.52485714285714	2.57816859108107	inhibitor	molregno	1672560	CCCCCCCCCCCCSC#N	9542	2
1741117	predicted	5.12622441235771	3.36047002818279	inhibitor	molregno	1741117	CCCCCCCCCCN1CCSSC1=S	9692	2
140857	predicted	3.42120925326184	5.34244794576468	enhancer	molregno	140857	CC(=CCC\C(=C\CCCC(P(=O)O)P(=O)(O)O)\C)C	253	2
275996	predicted	4.29526536724058	2.87893653185885	inhibitor	molregno	275996	CC1(C)CC(CC(C)(C)N1O)OP(=S)(NCCCl)NCCCl	1485	2
164222	predicted	3.02525598260577	5.23943104129525	enhancer	molregno	164222	CN([C@@H](CCCCN)C(=O)N)C(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-]	822	2
1365846	predicted	3.11462665440604	6.85296542043592	enhancer	molregno	1365846	[O-][N+](=O)c1cc(c(Oc2ccc(cc2)C#N)cc1Cl)[N+](=O)[O-]	3528	8
93145	predicted	3.2427270725116	5.29775197794767	enhancer	molregno	93145	O=C1OC(=O)c2c1[nH]cc3nc4ccccc4c23	1130	17
486345	predicted	5.0515	2.43063748359231	inhibitor	molregno	486345	OC(=O)c1cc2oc(cc2[nH]1)c3ccc(Cl)cc3Cl	3474	2
226116	predicted	5.2172799315353	2.49563515118006	inhibitor	molregno	226116	OC(=O)c1cc(ccc1Oc2ccc(Cl)c(Cl)c2)[N+](=O)[O-]	824	2
622477	predicted	4.45433512056191	2.25141708518113	inhibitor	molregno	622477	Oc1cc(cc(c1O)[N+](=O)[O-])c2onc(n2)c3ccc[n+]([O-])c3Cl	4311	2
2092374	predicted	4.3605	2.5078453758078	inhibitor	molregno	2092374	Fc1ccc(c(F)c1)c2oc(cc2)C(=O)n3cncn3	11667	3
2092375	predicted	4.3605	2.56894424942729	inhibitor	molregno	2092375	Fc1cccc(F)c1c2oc(cc2)C(=O)n3cncn3	11667	2
727908	actual	3	8.99995656838041	enhancer	molregno	727908	FC(F)(F)C1=Nc2c(C=O)ccc3cccc(N1)c23	4659	26
785064	actual	3	8.99995656838041	enhancer	molregno	785064	[O-][N+](=O)c1cc(ccc1n2nnc3ccccc23)C(F)(F)F	7371	4
2086823	predicted	5.04075	3.3786312954529	inhibitor	molregno	2086823	Fc1ccc(cc1)c2ccc3nnc(n3c2)C(F)(F)F	11577	2
2082316	predicted	4.67436642898291	4.2318827820007	inhibitor	molregno	2082316	Fc1cnccc1c2cc(cc3[nH]ncc23)C(F)(F)F	11565	3
452126	predicted	3.12259243280746	5.39095572295646	enhancer	molregno	452126	[O-][N+](=O)c1ccc(\C=C(/C#N)\c2nc3cccnc3[nH]2)s1	3364	13
647889	predicted	4.32961190010153	3.35040592760475	inhibitor	molregno	647889	Oc1cc(Br)c(cc1O)C(=O)c2cc(Br)ccc2O	1986	2
2086979	predicted	4.67566208956584	3.76674477069316	inhibitor	molregno	2086979	Oc1ccc(Cl)cc1C(=O)Nc2ccc(Br)cc2F	973	2
2086981	predicted	4.64735602492206	2.92132328310665	inhibitor	molregno	2086981	Oc1ccc(Br)cc1C(=O)Nc2ccc(F)cc2F	973	2
895922	actual	3	5.05217801166507	enhancer	molregno	895922	[O-][N+](=O)c1cccnc1N2N=CN(C2=O)c3ccc(Br)cc3	5962	14
451476	predicted	3.29331893045052	6.5111331699229	enhancer	molregno	451476	Clc1ccc(Nc2nc3cc(I)ccc3[nH]2)cc1Cl	2848	2
1685728	actual	5.315	2.00043451177402	inhibitor	molregno	1685728	Sc1nnc(c2occc2)n1\N=C\c3cccc(Cl)c3Cl	5341	12
1681822	predicted	5.315	2.04634116197886	inhibitor	molregno	1681822	Sc1nnc(c2occc2)n1\N=C\c3ccc(Cl)cc3Cl	5341	16
2819	predicted	4.37896041327094	3.04205196104595	inhibitor	chemblDrug	TICRYNAFEN	OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl	513	8
2086976	predicted	4.48998381023861	2.9640954614907	inhibitor	molregno	2086976	Oc1ccc(F)cc1C(=O)Nc2ccc(Cl)cc2F	973	2
1579642	predicted	4.28032251018528	3.36495865636091	inhibitor	molregno	1579642	FC(F)(F)c1cccc(Cl)c1C(=O)Nc2ccncc2	9320	4
154020	predicted	3.2413094734352	5.20669439408107	enhancer	molregno	154020	NS(=O)(=O)c1cc(c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1Cl)S(=O)(=O)N	1395	4
2092371	predicted	4.42871770352998	3.55984236317782	inhibitor	molregno	2092371	Clc1cccc(c1)c2oc(cc2)C(=O)n3cncn3	11667	2
2092368	predicted	4.59309101796465	3.21754145117892	inhibitor	molregno	2092368	Clc1ccc(cc1)c2oc(cc2)C(=O)n3cncn3	11667	3
2092370	predicted	4.3605	2.6322584866488	inhibitor	molregno	2092370	Clc1ccccc1c2oc(cc2)C(=O)n3cncn3	11667	2
778230	actual	3	5.10473535052001	enhancer	molregno	778230	[O-][N+](=O)c1oc(cc1)C(=O)Nc2cc(Cl)ccc2n3cncn3	4870	17
486344	predicted	4.73	3.17252959156206	inhibitor	molregno	486344	OC(=O)c1cc2oc(cc2[nH]1)c3cccc(Cl)c3	3474	2
486403	predicted	4.7145	2.41329067814735	inhibitor	molregno	486403	OC(=O)c1cc2occ(c3cccc(Cl)c3)c2[nH]1	3473	2
486402	predicted	4.7145	2.41329067814735	inhibitor	molregno	486402	OC(=O)c1cc2occ(c3ccc(Cl)cc3)c2[nH]1	3473	2
151075	predicted	3.31102457136463	5.50019554007722	enhancer	molregno	151075	Oc1nc2ccc(cc2s1)c3cccc(Cl)c3	1469	2
2008833	predicted	4.428	2.89876484096536	inhibitor	molregno	2008833	FC(F)(F)Oc1ccc2nc([nH]c2c1)c3ccccn3	11024	2
2086975	predicted	4.4575	3.0896904869637	inhibitor	molregno	2086975	Oc1ccc(F)cc1C(=O)Nc2ccc(F)cc2F	973	2
2086988	predicted	4.56246245607028	2.48624078572833	inhibitor	molregno	2086988	Oc1ccc(I)cc1C(=O)Nc2ccc(I)cc2F	973	2
705276	actual	5.495	2.00043451177402	inhibitor	molregno	705276	Oc1cc(cc(c1O)[N+](=O)[O-])C(=O)c2ccccc2F	1001	48
823246	actual	3	5.78837041556533	enhancer	molregno	823246	Nc1oc(c2occc2)c(c3occc3)c1C#N	4742	23
2000787	predicted	4.32179550898233	3.11143680817255	inhibitor	molregno	2000787	OC(=O)c1ccc(cc1O)n2cc(C#N)c(c2)C(=O)O	11176	2
1568111	predicted	4.78458459000021	3.34113620433529	inhibitor	molregno	1568111	[O-][N+](=O)c1cc2cn[nH]c2c3c4ccccc4[nH]c13	9252	6
1612078	predicted	3.049742501084	5.15764470551545	enhancer	molregno	1612078	[O-][N+](=O)c1cccc(c1)c2onc(n2)c3cccnc3	9448	4
887901	actual	3	5.06963592814139	enhancer	molregno	887901	OC(=O)c1cccc(Nc2ccc(c3nonc23)[N+](=O)[O-])c1	4709	7
815657	actual	3	5.15806815492241	enhancer	molregno	815657	OC(=O)c1ccccc1Nc2ccc(c3nonc23)[N+](=O)[O-]	4709	14
775403	actual	3	5.05217801166507	enhancer	molregno	775403	[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])n2nnnc2c3ccccc3	4638	24
2076327	predicted	3	4.99335507807408	enhancer	molregno	2076327	Oc1ccc2C(=O)C=C(Oc2c1)c3occc3	11466	2
422308	predicted	3.25280928588217	5.01053703957955	enhancer	molregno	422308	Oc1ccc(Cc2cc(Br)c(O)c(Br)c2)cc1Br	3169	6
1315365	predicted	3.02300066962833	6.06194053782268	enhancer	molregno	1315365	Brc1ccc2[nH]nc(c3ccccc3)c2c1	8461	35
1264556	predicted	3.99937071433832	5.21032105811805	enhancer	molregno	1264556	NC(=O)c1ccc2c(c1)S(=O)(=O)N=S2c3ccc(Br)cc3	7952	4
397367	predicted	4.55476968323215	2.82215232549472	inhibitor	molregno	397367	Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Br)[N+](=O)[O-]	3010	3
1831564	predicted	5.17890478663362	2.57362655743862	inhibitor	molregno	1831564	Nc1nc(O)c2nc([nH]c2n1)c3c[nH]c4cccc(Br)c34	10008	6
812380	predicted	4.72841352559011	2.93457044289088	inhibitor	molregno	812380	ON1N(C(=O)Nc2cc(Cl)c(Cl)cc12)c3ccccc3	5357	4
920999	actual	3	5.01737409606942	enhancer	molregno	920999	CC(OC(=O)c1ccc(s1)[N+](=O)[O-])C(=O)Nc2ncc(Cl)cc2Cl	5699	13
29533	predicted	4.43267398838982	2.20285379258832	inhibitor	molregno	29533	OC(=O)c1ccccc1Nc2ccc(Cl)c(Cl)c2	450	2
1365672	predicted	4.36455717912693	2.99173546631302	inhibitor	molregno	1365672	Oc1cc(Cl)ccc1C(=O)Nc2cccc(Cl)c2	1762	4
29424	predicted	4.44873517955689	2.43180757363714	inhibitor	molregno	29424	OC(=O)c1ccccc1Nc2cc(Cl)cc(Cl)c2	450	8
1446735	predicted	4.41964086488252	2.84325297704488	inhibitor	molregno	1446735	Clc1ccc(Cn2ccnn2)c(NS(=O)(=O)c3cc(Cl)c(Cl)s3)c1	8849	4
1493099	predicted	4.34568937264017	3.18006634496351	inhibitor	molregno	1493099	CC1=NN(C(=O)N1C(F)F)c2cc3nc(SCC(=O)O)sc3cc2Cl	9006	8
2082300	predicted	5.23475	2.52332655345884	inhibitor	molregno	2082300	Clc1cc(c2ccccc2)c3cn[nH]c3c1	11564	2
99689	predicted	3	5.15304199151461	enhancer	molregno	99689	CON1C(=O)c2ccc(Cl)cc2C3(CC(=O)NC3=O)C1=O	69	2
983135	actual	3	8.99995656838041	enhancer	molregno	983135	Cc1nc2ccc(NC(=O)c3ccc(Cl)s3)cc2s1	5294	13
532467	predicted	3.07595171562383	4.99808807177663	enhancer	molregno	532467	Clc1ccc(NC(=O)Nc2ccc3nonc3c2)cc1	3979	2
460690	predicted	3.01774533523996	7.12485771223047	enhancer	molregno	460690	Nc1nc(nn1C(=O)c2ccccc2Cl)c3occc3	799	5
736970	predicted	3.09783029543806	8.7880486049986	enhancer	molregno	736970	Nc1nc(nn1C(=O)c2occc2)c3ccc(Cl)cc3	5341	5
460614	actual	3	8.99995656838041	enhancer	molregno	460614	Nc1nc(nn1C(=O)c2ccc(Cl)cc2)c3occc3	799	11
397384	predicted	4.59254551427042	2.89138275448291	inhibitor	molregno	397384	Oc1cc(cc2c1NC(=NS2(=O)=O)Nc3ccccc3Cl)[N+](=O)[O-]	3010	7
1686148	predicted	4.46687439314586	2.24423545370945	inhibitor	molregno	1686148	Sc1nnc(c2cccc(Cl)c2)n1\N=C\c3occc3	4795	10
273393	predicted	3.19441144427996	4.99555519256609	enhancer	molregno	273393	Nc1nc(O)c2c(Sc3ccncc3)c(Cl)ccc2n1	1239	5
1304083	predicted	4.33071245607028	3.5148483224319	inhibitor	molregno	1304083	CSc1nc(Cl)c2C(O)n3c(Sc2n1)nc4ccccc34	8293	2
147635	predicted	4.34180013443098	3.75700872410096	inhibitor	molregno	147635	Cn1cnc2c(Nc3nc4ccccc4s3)nc(Cl)nc12	1065	4
711662	predicted	4.325	3.37319981465224	inhibitor	molregno	711662	OC(=O)c1cc(cc(Cl)c1O)c2ccccc2	1632	3
1779882	predicted	5.1065	3.53372168958192	inhibitor	molregno	1779882	Cc1nc(SCc2cccc(F)c2F)nc(O)c1C#N	5555	2
976961	actual	5.291	2.00043451177402	inhibitor	molregno	976961	Fc1ccc(cc1F)S(=O)(=O)Nc2ccc3OCOc3c2	6690	3
441850	predicted	4.52336559061216	3.16514245405952	inhibitor	molregno	441850	OC(=O)CSc1nc(cc(n1)C(F)(F)F)c2ccccc2	3224	2
2059835	predicted	3.24521337810571	6.86112629166339	enhancer	molregno	2059835	COC(=O)CSc1c(F)c(F)c2cc(sc2c1F)C(=O)OC	11381	3
2082302	predicted	4.59817098517352	3.53521374083318	inhibitor	molregno	2082302	Fc1cc(c2ccccc2)c3cn[nH]c3c1	11564	2
898094	predicted	3.02755174137062	5.96768957551855	enhancer	molregno	898094	Fc1ccc(NC(=O)Nc2ccc3snnc3c2)cc1	4687	7
1961100	predicted	4.48403491229497	2.79291474896305	inhibitor	molregno	1961100	[C-]#[N+]c1ccccc1c2ccccc2	10816	2
532572	predicted	4.68937722390845	3.95085475224959	inhibitor	molregno	532572	Cl.Nc1c2ccccc2nc3cc(ccc13)[N+](=O)[O-]	1900	3
889583	actual	3	4.98262590393058	enhancer	molregno	889583	O=C(Nc1ccc2nccnc2c1)c3occc3	4843	15
1276175	predicted	4.45075	2.63311980664023	inhibitor	molregno	1276175	Oc1ccccc1c2nc3ccc(cc3[nH]2)[N+](=O)[O-]	8014	2
875912	predicted	4.33963525707701	2.3602331954553	inhibitor	molregno	875912	Cc1snc(SCC(=O)c2ccc(cc2)[N+](=O)[O-])c1C#N	5367	29
1414907	predicted	3	5.45770192344088	enhancer	molregno	1414907	[O-][N+](=O)c1ccc(NC(=O)c2cccc(c2)[N+](=O)[O-])cc1	6437	2
1441468	predicted	3.05672052032206	5.37728415674633	enhancer	molregno	1441468	[O-][N+](=O)c1cccc(COc2ccc3c(c2)no[n+]3[O-])c1	8839	2
1619416	predicted	5.1555	4.25519783662296	inhibitor	molregno	1619416	O=C(Nc1cccnc1)c2ccc3ncsc3c2	6613	3
1619417	predicted	5.1555	4.15604620002088	inhibitor	molregno	1619417	O=C(Nc1cccnc1)c2ccc3scnc3c2	6613	3
799695	actual	5.874	2.00043451177402	inhibitor	molregno	799695	O=C(Nc1ccncc1)c2ccc3ncsc3c2	6613	3
145597	predicted	4.65724250108401	3.38996270894866	inhibitor	molregno	145597	Oc1nc2ccc(cc2n3ccnc13)n4ccnc4	282	2
1406608	predicted	4.596	2.82708102081211	inhibitor	molregno	1406608	[O-][N+](=O)c1ccccc1N2N=Nc3ccccc3C2=N	3845	3
1305304	predicted	3	5.14941304715016	enhancer	molregno	1305304	[O-][N+](=O)c1oc(\C=N\N2C(=O)NN=C2c3ccccc3)cc1	8218	6
1681526	actual	3	5.19426522798427	enhancer	molregno	1681526	[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N\N=C\c2ccccn2	4908	17
1684303	predicted	4.29483712071638	3.62748226984421	inhibitor	molregno	1684303	Oc1ccc(cc1\C=N\Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	4730	16
1178519	predicted	4.72228827151262	3.31657582064986	inhibitor	molregno	1178519	ONC(=O)c1cnc(Nc2nnc(s2)c3ccc(cc3)[N+](=O)[O-])nc1	2854	3
486342	predicted	4.97565647598264	3.02730114750025	inhibitor	molregno	486342	OC(=O)c1cc2oc(cc2[nH]1)c3ccccc3	3474	2
1078419	predicted	4.3638624853554	2.95342420699346	inhibitor	drug	CLAUSINE O	Oc1ccc2c(c1)[nH]c3cc(O)c(C=O)cc23	1492	3
700453	predicted	4.54866127098693	2.47697220113612	inhibitor	molregno	700453	Oc1ccc2nc(sc2c1)c3cc(O)cc(O)c3	334	3
68397	predicted	4.57178680223769	2.40949910753135	inhibitor	molregno	68397	Oc1ccc2nc(sc2c1)c3ccc(O)c(O)c3	334	5
700481	predicted	4.54866127098693	2.40949910753135	inhibitor	molregno	700481	Oc1ccc(cc1)c2nc3cc(O)cc(O)c3s2	334	2
68799	predicted	4.44150134549014	2.67100159943879	inhibitor	molregno	68799	Oc1ccc(cc1)c2nc3c(O)cc(O)cc3s2	334	8
68869	predicted	4.57178680223769	2.61290790336345	inhibitor	molregno	68869	Oc1ccc(cc1)c2nc3cc(O)c(O)cc3s2	334	5
700454	predicted	4.54866127098693	2.46010392773493	inhibitor	molregno	700454	Oc1cc(O)cc(c1)c2nc3cccc(O)c3s2	4529	3
313143	predicted	4.28563058177858	2.66536081644341	inhibitor	molregno	313143	Oc1ccc(c(O)c1)c2noc3cc(O)ccc23	2436	4
313052	predicted	4.28563058177858	2.6677158542349	inhibitor	molregno	313052	Oc1ccc(c(O)c1)c2noc3ccc(O)cc23	2436	3
333689	predicted	3	5.29014110387729	enhancer	molregno	333689	OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O	2574	2
245506	predicted	4.46799343137299	2.53874491886198	inhibitor	molregno	245506	Oc1cc(cc(c1O)[N+](=O)[O-])C(=O)c2ccccc2	1001	2
1350801	predicted	3.16087185029663	5.33167106516902	enhancer	molregno	1350801	OCCOc1c(Br)cc(Br)cc1Oc2ccc(Br)cc2Br	8578	2
728512	actual	3	8.99995656838041	enhancer	molregno	728512	Nc1c(Cl)cc(NC(=O)c2ccccc2C(=O)O)cc1Br	6280	5
257632	predicted	4.85800539529295	4.18051799774391	inhibitor	molregno	257632	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccc(Br)cc2	424	2
258342	predicted	4.76266140898527	3.78942438700001	inhibitor	molregno	258342	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2cccc(Br)c2	424	3
903727	predicted	3.25380924405573	5.1187562413571	enhancer	molregno	903727	CC1=NOC(=O)/C/1=C/c2ccc(OCC#C)c(Br)c2	6608	13
879149	actual	5.272	2.00043451177402	inhibitor	molregno	879149	OC(=O)c1c2CSCn2c(c3ccc(Br)cc3)c1C(=O)O	5806	5
1698922	predicted	4.91658047648287	3.40997695812441	inhibitor	molregno	1698922	NC(=O)c1cccc(c1)\N=C\c2cc(Cl)cc(Cl)c2O	4862	6
1018744	actual	3	5.01737409606942	enhancer	molregno	1018744	CSc1nc2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2s1	4794	13
1369122	predicted	4.46383201953293	2.12592579847758	inhibitor	molregno	1369122	Oc1ccc(cc1O)C(=O)N\N=C\c2ccc(Cl)cc2Cl	526	3
912971	actual	6.74	2.00043451177402	inhibitor	molregno	912971	OC(=O)c1ccccc1NC(=O)Nc2ccc(Cl)c(Cl)c2	424	23
258152	predicted	5.89628498242811	2.51176525647068	inhibitor	molregno	258152	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccc(Cl)cc2	424	2
258343	predicted	5.89628498242811	2.13538069898355	inhibitor	molregno	258343	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2cccc(Cl)c2	424	2
257375	predicted	5.08613439478582	2.13538069898355	inhibitor	molregno	257375	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccccc2Cl	424	2
616096	predicted	5.92984941235771	2.13538069898355	inhibitor	molregno	616096	OC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2	424	2
942993	predicted	4.45230786904212	2.80602714848149	inhibitor	molregno	942993	Clc1ccc(cc1Cl)N2C(SCC2=O)c3ccccn3	3739	8
560669	predicted	3.15917457404672	5.15455726068121	enhancer	molregno	560669	NC(=N)c1ccc2[nH]c(cc2c1)c3cc(Cl)nc(Cl)c3	3882	2
901682	actual	5.383	2.00043451177402	inhibitor	molregno	901682	Sc1nnc(CNC(=O)c2occc2)n1c3ccc(Cl)c(Cl)c3	7007	5
1267610	predicted	4.31836157441124	2.24594127581105	inhibitor	molregno	1267610	OC(=O)c1cccc(CSc2ccc(Cl)cc2Cl)c1	7966	2
799011	predicted	4.53644980771051	2.57816859108107	inhibitor	molregno	799011	OC(=O)C(Sc1ccc(Cl)cc1)Sc2ccc(Cl)cc2	5281	4
46667	predicted	4.6595	2.95372204363817	inhibitor	molregno	46667	Oc1ccc(Cl)cc1NC(=O)Nc2cccc(c2)C(F)(F)F	1090	5
1738753	predicted	4.38125957979243	3.35248645667486	inhibitor	molregno	1738753	Nc1nc(N)c2c(Cl)c(ccc2n1)S(=O)(=O)c3ccc(F)cc3	9670	4
257416	predicted	4.85800539529295	3.34661363274071	inhibitor	molregno	257416	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccc(I)cc2	424	2
258259	predicted	4.85800539529295	3.8313305447088	inhibitor	molregno	258259	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2cccc(I)c2	424	2
257459	predicted	4.85800539529295	3.34661363274071	inhibitor	molregno	257459	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccccc2I	424	2
617081	predicted	3	5.13675585367962	enhancer	molregno	617081	Clc1ccccc1NC(=O)c2cnn3ccccc23	4288	2
1567793	predicted	5.12589786313024	2.25141708518113	inhibitor	molregno	1567793	Cc1sc2N=C(NC(=O)c2c1C)c3ccc(Cl)c(c3)[N+](=O)[O-]	9254	2
817587	actual	3	4.98262590393058	enhancer	molregno	817587	Cc1cc(ccc1Cl)S(=O)(=O)n2cnc3cc(ccc23)[N+](=O)[O-]	2568	5
1020003	actual	3	5.06963592814139	enhancer	molregno	1020003	[O-][N+](=O)c1cc(Cl)ccc1NC(=O)COC(=O)c2cc[n+]([O-])cc2	6030	2
2084326	predicted	4.92800100444249	2.4515817330265	inhibitor	molregno	2084326	COc1ccc(cc1Cl)c2ccc(cc2)C#N	11551	2
1699838	predicted	5.69625617654471	2.1843985515501	inhibitor	molregno	1699838	O\N=C\c1ccc(OC(=O)c2ccccc2Cl)cc1	5453	9
1379449	predicted	4.82613781888105	3.05893676984246	inhibitor	drug	LOBENZARIT SODIUM	[Na+].[Na+].[O-]C(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)[O-]	450	4
1379449	predicted	4.82613781888105	3.05893676984246	inhibitor	drug	LOBENZARIT SODIUM	[Na+].[Na+].[O-]C(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)[O-]	450	4
808729	actual	5.403	2.00043451177402	inhibitor	molregno	808729	COc1ccc(cc1)C(=O)c2ccc(Cl)c(c2)[N+](=O)[O-]	1001	23
1683086	predicted	5.59628280145317	2.04050777952314	inhibitor	molregno	1683086	OC(=O)c1ccc(N\N=C\c2ccc(F)c(F)c2)cc1.OS(=O)(=O)O	5306	22
2086829	predicted	4.3605	2.00043451177402	inhibitor	molregno	2086829	COc1ccc(cc1)c2ccc3nnc(n3c2)C(F)(F)F	11577	2
2090916	predicted	3.02244976231624	5.83347797012532	enhancer	molregno	2090916	FC(F)(F)c1cccc(Nc2ccccc2c3nnn[nH]3)c1	11619	2
1347984	predicted	4.3895	2.73731061926326	inhibitor	molregno	1347984	OC(=O)c1ccc(Nc2cccc(c2)C(F)(F)F)cc1	7174	3
1347571	predicted	4.3895	2.73731061926326	inhibitor	molregno	1347571	OC(=O)c1cccc(Nc2cccc(c2)C(F)(F)F)c1	7174	3
1072225	predicted	4.36045886188754	2.74799680692661	inhibitor	molregno	1072225	OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)c1	7174	8
1347574	predicted	4.3895	2.73731061926326	inhibitor	molregno	1347574	OC(=O)c1cccc(Nc2ccccc2C(F)(F)F)c1	8562	3
922205	actual	3	6.06069784035361	enhancer	molregno	922205	Cl.Fc1ccc(Nc2ncnc3ccccc23)cc1	6814	4
883371	predicted	4.849	2.00043451177402	inhibitor	molregno	883371	Fc1ccccc1C(=O)NNc2nc3ccccc3s2	5648	8
871094	predicted	4.5003068241005	2.77417473561937	inhibitor	molregno	871094	Fc1ccccc1NC(=O)Nc2ccc3nc(S)sc3c2	2848	21
1000002	actual	4.465	2.00043451177402	inhibitor	molregno	1000002	Cc1cc(C(C#N)c2ccccc2F)n3ncnc3n1	6141	13
1302382	predicted	4.72975	2.63414292461005	inhibitor	molregno	1302382	N=C1C(=N)c2ccccc2c3ccccc13	8340	25
2092209	predicted	4.44156808333535	3.21631813107282	inhibitor	molregno	2092209	o1cccc1c2ncncc2c3ccccc3	11636	5
891895	actual	6.076	2.00043451177402	inhibitor	molregno	891895	Nc1ccc(cc1)c2nc3ccc(cc3s2)C(=O)O	5308	34
1685881	actual	3	5.57540779655652	enhancer	molregno	1685881	O\N=C\C(=O)Nc1ccc2sc3ccccc3c2c1	6187	7
1368468	predicted	4.39128247076499	3.0977552879556	inhibitor	molregno	1368468	[O-][n+]1onc2ccc(C=CSc3ccccc3)cc12	2887	2
576975	predicted	4.9810625	3.14400131510833	inhibitor	molregno	576975	[O-][n+]1onc2ccc(\C=C\Sc3ccccc3)cc12	2887	4
577043	predicted	4.79621428571429	3.07199300869966	inhibitor	molregno	577043	[O-][n+]1onc2ccc(\C=C/Sc3ccccc3)cc12	2887	5
950389	actual	3	8.99995656838041	enhancer	molregno	950389	Cc1cc2ccccn2c1C(=O)c3oc(cc3)[N+](=O)[O-]	5771	25
313024	predicted	4.31312815077426	2.62389583735098	inhibitor	molregno	313024	O\N=C\c1cc(O)ccc1c2noc3cc(O)ccc23	2436	3
892168	actual	3	8.99995656838041	enhancer	molregno	892168	C(Oc1ccc2OCOc2c1)c3oc(nn3)c4cccs4	5947	11
288034	predicted	3.26173586059854	5.1004903161231	enhancer	molregno	288034	[O-][N+](=O)c1cc2OCOc2cc1\C=C\3/SC(=S)N(CC=C)C3=O	1421	4
1965717	predicted	3.26336957245493	5.14299596369305	enhancer	molregno	1965717	NS(=O)(=O)Oc1ccc2C(=O)c3ccc(OS(=O)(=O)N)cc3C(=O)c2c1	10852	2
969849	predicted	4.56949721298923	3.26138565242897	inhibitor	molregno	969849	Nc1ccc2oc(nc2c1)c3ccc4[nH]cnc4c3	1407	23
194859	predicted	4.74675	2.77776090767854	inhibitor	molregno	194859	CN1Nc2c3ccccc3nc4c(ccc1c24)[N+](=O)[O-]	1590	2
601756	predicted	3.3362099278247	5.03296936497209	enhancer	molregno	601756	Cl.NC(=N)c1ccc(cc1)c2nc3ccc(cc3s2)[N+](=O)[O-]	334	6
601754	predicted	3.3362099278247	5.03296936497209	enhancer	molregno	601754	Cl.NC(=N)c1ccc2nc(sc2c1)c3ccc(cc3)[N+](=O)[O-]	334	6
1568112	predicted	4.5133508789089	3.5417977902159	inhibitor	molregno	1568112	COc1ccc2[nH]c3c(cc4cn[nH]c4c3c2c1)[N+](=O)[O-]	9252	6
1471532	predicted	3.59023008707426	5.20892126394136	enhancer	molregno	1471532	Nc1ccccc1c2oc(nn2)c3cccc(c3)[N+](=O)[O-]	8913	2
1147181	predicted	4.42525	3.20368204937581	inhibitor	molregno	1147181	Oc1ccc(Nc2ncnc3ccc(cc23)[N+](=O)[O-])cc1	3651	2
920409	predicted	3.09567187795462	5.27377063165497	enhancer	molregno	920409	[O-][N+](=O)c1cccc(NC(=O)CSc2oc(nn2)c3occc3)c1	5745	2
2018843	predicted	3	5.0547939709473	enhancer	molregno	2018843	Nc1[nH]nc(c2occc2)c1c3nc4ccccc4s3	11038	2
454734	predicted	5.581	2.00043451177402	inhibitor	molregno	454734	Cc1nn(c2ccccc2)c3sc(cc13)c4oc(S)nn4	3670	37
125948	predicted	5.522	4.7404096227906	both	molregno	125948	N(c1ccc2[nH]ccc2c1)c3ncnc4ccsc34	191	3
1787958	predicted	4.989	2.92565329745619	inhibitor	molregno	1787958	NNc1nc(nc2scc(c3cccs3)c12)c4cccs4	9886	3
1968328	predicted	4.30382120785328	3.06054176469755	inhibitor	molregno	1968328	c1cc(ccn1)c2cnc3[nH]cc(c4cn[nH]c4)c3n2	10868	2
239766	predicted	4.69613058177858	2.59772916923766	inhibitor	drug	ANTHRAROBIN	Oc1ccc2c(O)c3ccccc3cc2c1O	1536	2
42613	predicted	4.35743119390698	2.62389583735098	inhibitor	molregno	42613	Oc1ccc2cc(sc2c1)c3ccc(O)c(O)c3	384	3
1267442	predicted	3.01840098450542	5.33134734823901	enhancer	molregno	1267442	COC12Oc3ccccc3C(=O)C1=CC(=O)C=C2	7967	3
1842297	predicted	4.28563058177858	2.88651205637719	inhibitor	molregno	1842297	Oc1cc(O)cc(c1)c2oc3cc(O)c(O)cc3c2	2387	2
2031908	predicted	4.51209270725055	3.28423770790628	inhibitor	molregno	2031908	Oc1cc(O)c2cc(oc2c1)c3cc(O)c(O)c(O)c3	2387	2
2044600	predicted	4.33806312421339	3.47157108065678	inhibitor	molregno	2044600	Clc1cncc(Cl)c1\C=N\NC(=O)CNc2cccc(Br)c2	11345	2
1839812	predicted	3.91654608548279	5.04190943935778	enhancer	molregno	1839812	FCC(Nc1ncnc2sc(Br)cc12)c3ccccc3	10065	2
1279523	predicted	4.34575033481416	2.84126710970818	inhibitor	molregno	1279523	OC(=O)Cn1nnc(n1)c2onc(OCCOc3cc(F)ccc3Br)c2	8040	3
604077	predicted	4.31159452425309	3.21210735070426	inhibitor	molregno	604077	[Br-].Brc1cccc2c3cc[n+](CC=C)cc3[nH]c12	284	3
150509	predicted	3.26961173334288	5.50019554007722	enhancer	molregno	150509	CNc1ccc(cc1)c2nc3ccc(Br)cc3s2	334	2
584244	predicted	4.87550382219495	2.93056890635841	inhibitor	molregno	584244	Oc1ccc(Br)cc1C=NNc2nc3ccccc3[nH]2	3917	3
768651	predicted	4.53398251216165	3.85471750889301	inhibitor	molregno	768651	Cc1oc(cc1)C(=O)\C=C\c2ccc(Br)cc2	5028	11
358872	predicted	3.77250443811265	6.20725498738247	enhancer	molregno	358872	COc1ccc(cc1)c2sc(C(=O)O)c(OCC(=O)O)c2Br	2747	2
776138	actual	6.231	2.00043451177402	inhibitor	molregno	776138	Oc1c(Cl)cc(Cl)cc1CNc2nc3ccccc3[nH]2	4129	12
776138	actual	6.231	2.00043451177402	inhibitor	molregno	776138	Oc1c(Cl)cc(Cl)cc1CNc2nc3ccccc3[nH]2	4129	12
776138	actual	6.231	2.00043451177402	inhibitor	molregno	776138	Oc1c(Cl)cc(Cl)cc1CNc2nc3ccccc3[nH]2	4129	12
2094452	predicted	4.33425	3.14037829321611	inhibitor	molregno	2094452	Cl.NC(=N)c1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)nc2c1	11673	4
1686411	actual	5.969	2.00043451177402	inhibitor	molregno	1686411	Cn1cccc1\C=N\n2c(S)nnc2c3ccc(Cl)cc3Cl	5176	14
733980	actual	5.859	2.00043451177402	inhibitor	molregno	733980	Cc1cc(C(=O)C(=O)O)c(C)n1c2ccc(Cl)c(Cl)c2	5641	4
166250	predicted	3.16343176184776	5.03568419643746	enhancer	molregno	166250	Fc1cc(F)c(CC\N=C(/S)\Nc2ccc(Cl)cn2)c(F)c1	500	2
431370	predicted	4.3337722188326	2.73215853827825	inhibitor	molregno	431370	OC(=O)Cc1ccccc1Nc2c(F)cccc2Cl	90	3
1557865	predicted	3.85975	5.08271229265958	enhancer	molregno	1557865	Nc1ccc(cc1)c2cc3ccc(Cl)cc3[nH]2	3047	3
348538	predicted	3.13771922642129	6.0940593791159	enhancer	molregno	348538	Nc1ccc(Cl)cc1n2ccc3ccccc23	2676	2
348540	predicted	3.13771922642129	4.9991151966315	enhancer	molregno	348540	Nc1cc(Cl)ccc1n2ccc3ccccc23	2676	2
348547	predicted	3.262568638779	4.9991151966315	enhancer	molregno	348547	Nc1ccc(Cl)c(c1)n2ccc3ccccc23	2676	2
526495	predicted	4.62803261266105	2.94598616975749	inhibitor	molregno	526495	NC1=Nc2ccc(Cl)cc2C1(O)c3ccccc3	3908	2
338053	predicted	4.32652469220465	3.17167675013509	inhibitor	molregno	338053	Clc1ccc(Nc2nccs2)cc1OCc3occc3	2605	3
257520	predicted	4.49375	2.40527307340261	inhibitor	molregno	257520	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2ccc(O)cc2	424	2
258225	predicted	4.53525	2.71364468078964	inhibitor	molregno	258225	OC(=O)c1ccc(Cl)cc1NC(=O)Nc2cccc(O)c2	424	2
291724	predicted	3.5897882093422	5.37351114269207	enhancer	molregno	291724	Cc1cc2c(s1)C(=C(O)N(S)S2(=O)=O)C(=O)Nc3ccc(Cl)cc3	2200	3
295327	predicted	3	5.15226324978848	enhancer	molregno	295327	Cc1oc2C(=C(O)N(O)S(=O)(=O)c2c1)C(=O)Nc3ccc(Cl)cc3	2200	3
764983	actual	6.405	2.00043451177402	inhibitor	molregno	764983	Clc1cccc(c1)N2C(SCC2=O)c3ccccn3	3739	4
1204814	predicted	5.80191666666667	2.88061108701065	inhibitor	molregno	1204814	Clc1ccc(cc1)N2C(SCC2=O)c3cccnc3	3739	2
1001482	predicted	5.810125	3.80491360677797	inhibitor	molregno	1001482	Clc1cccc(c1)N2C(SCC2=O)c3cccnc3	3739	2
1837417	predicted	4.344	3.21177648139324	inhibitor	molregno	1837417	Fc1ccc(c(F)c1)C2(Cn3cncn3)Cn4ccnc4O2	10042	2
769004	predicted	5.21354157055599	3.05903878028387	inhibitor	molregno	769004	OC(=O)c1ccccc1Nc2ccc(OC(F)F)cc2	6324	11
1431728	predicted	4.4185	2.96838227427859	inhibitor	molregno	1431728	Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3ccnc3n1	7517	6
1493104	predicted	4.6137853964799	2.49436954650454	inhibitor	molregno	1493104	CC(Sc1nc2cc(N3N=C(C)N(C(F)F)C3=O)c(F)cc2s1)C(=O)O	9006	8
610659	predicted	3.82512674970763	5.05489508322489	enhancer	molregno	610659	OP(=O)(O)C(F)(F)c1ccc(cc1)C(=O)Nc2cccc(F)c2	4270	2
1684466	predicted	4.85152432100047	2.9023031213932	inhibitor	molregno	1684466	OC(=O)c1ccc(N\N=C\c2cccc(F)c2)cc1.OS(=O)(=O)O	5306	21
1310114	predicted	4.30803362068966	3.3427097571558	inhibitor	molregno	1310114	Nc1ccc(cc1CO)c2nc3cc(F)ccc3s2	2024	8
1207893	predicted	6.06073125	3.61402722172304	inhibitor	molregno	1207893	Fc1ccccc1N2C(SCC2=O)c3ccccn3	285	2
452792	predicted	4.857	4.15267572821461	inhibitor	molregno	452792	Fc1ccc(cc1)C2SCC(=O)N2c3ccccn3	3739	3
1280339	predicted	3	5.3736918129716	enhancer	molregno	1280339	Cc1ccc(cc1N)c2nc3ccc(F)cc3s2	334	6
1679621	actual	3	5.62973141792582	enhancer	molregno	1679621	[O-][N+](=O)c1ccc(\C=N\NC(=O)CNC(=O)c2cccc(F)c2)s1	5626	12
454819	predicted	4.61436994919522	2.4127968952484	inhibitor	molregno	454819	Oc1cc(O)cc(\C=C\c2ccc(F)cc2)c1	209	2
618800	predicted	4.76883130760882	5.00151843324812	both	molregno	618800	Nc1ccc2cc3ccc(I)cc3nc2c1CO	4295	4
563274	predicted	4.4495	3.96784020487812	inhibitor	molregno	563274	NNC(=O)COc1nc(nc2ccc(I)cc12)c3cccs3	3792	11
591137	predicted	4.41275	4.44374783481397	inhibitor	molregno	591137	C1Nc2ccccc2c3ccnc4[nH]cc1c34	4195	2
1092960	actual	3	5	enhancer	molregno	1092960	Nc1ccc2nc(cnc2c1)c3ccccc3	309	12
885450	predicted	4.32876093568566	4.05547319937246	inhibitor	molregno	885450	Cl.Oc1ccc(Nc2ncnc3ccccc23)cc1	1464	7
1781699	predicted	4.95497718523608	3.22770077851052	inhibitor	molregno	1781699	Cc1ccccc1C(=O)Nc2cccc(n2)C#N	2007	2
997144	actual	3	5.03476210625921	enhancer	molregno	997144	Cc1ccc2cccc(Oc3cnccn3)c2n1	4772	4
279002	predicted	4.31459589209796	2.67549737364826	inhibitor	molregno	279002	Oc1ccc(Nc2ncnc3ccccc23)cc1	1464	6
278109	predicted	4.41268835131837	2.96042314675076	inhibitor	molregno	278109	Oc1ccccc1Nc2ncnc3ccccc23	1512	6
2092377	predicted	4.3605	3.28644750373603	inhibitor	molregno	2092377	Cc1ccc(cc1)c2oc(cc2)C(=O)n3cncn3	11667	3
473274	predicted	3.22645928556591	5.31887519733388	enhancer	molregno	473274	Cc1ccc2c(c1)nnn2C(=O)c3ccccc3O	3397	2
981920	actual	3	4.98262590393058	enhancer	molregno	981920	Cc1onc(c1)C(=O)Nc2cccc3ncccc23	6987	3
1431749	predicted	4.52844317649337	3.33068246404289	inhibitor	molregno	1431749	OC(=O)c1cccc(Nc2nc3ccccc3[nH]2)c1	3815	2
878654	actual	3	8.99995656838041	enhancer	molregno	878654	Cn1cnc(c1Oc2cccc3ccccc23)[N+](=O)[O-]	4960	20
1501613	predicted	3	5.07464864097857	enhancer	molregno	1501613	COc1cccc(c1)c2nc3cc(ccc3[nH]2)[N+](=O)[O-]	1422	2
748753	predicted	3.03172746584494	5.02903729410438	enhancer	molregno	748753	COc1ccc(cc1)n2cnc3cc(ccc23)[N+](=O)[O-]	7361	3
160187	predicted	4.55704521052503	2.7357164289877	inhibitor	molregno	160187	CSc1nc(nc(OCC(=O)O)c1C#N)c2ccccc2	501	3
915736	actual	3	4.98262590393058	enhancer	molregno	915736	CC1=C(C(=O)Nc2ccc3nsnc3c2)C(=CC(=O)O1)C	5495	9
806001	actual	3	8.99995656838041	enhancer	molregno	806001	ON1N(C(=O)Nc2ccccc12)c3cccc(c3)C(=O)O	5357	8
752503	actual	3	5.0871501757189	enhancer	molregno	752503	CC(=O)N(c1ccccc1)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]	6759	6
1104977	actual	3	5	enhancer	molregno	1104977	[O-][N+](=O)c1oc(C=NNC(=O)Cc2ccc3OCOc3c2)cc1	4885	9
1081913	actual	3	5.82557590031178	enhancer	molregno	1081913	[O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)NNC(=O)c2ccccc2	7335	11
1423971	predicted	4.8755	3.1438015020646	inhibitor	molregno	1423971	Oc1ccccc1c2nnc(S)n2c3ccccc3	5104	2
1469612	predicted	4.4117	3.13588862444065	inhibitor	molregno	1469612	S=C1NN=C(N1)c2ccccc2Sc3ccccc3	8911	2
152561	predicted	4.6853094734352	3.03882027295929	inhibitor	molregno	152561	NC(=N)c1ccc2[nH]c(nc2c1)c3cc(ccc3O)[N+](=O)[O-]	595	7
152020	predicted	4.6853094734352	2.94019015346328	inhibitor	molregno	152020	NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)[N+](=O)[O-]	595	7
1846256	predicted	3.03730847888454	5.47103358602115	enhancer	molregno	1846256	[O-][N+](=O)c1cnn(Cc2ccccc2C(=O)Nc3nccs3)c1	10090	4
1819478	predicted	4.39190739610867	2.65713328671312	inhibitor	molregno	1819478	Nc1ccc(O)c(c1)C(=O)Nc2nc3ccc(cc3[nH]2)[N+](=O)[O-]	6230	2
848571	actual	6.711	2.00043451177402	inhibitor	molregno	848571	C(Sc1nc2ccccc2[nH]1)c3cn4cccnc4n3	5303	10
908758	predicted	4.7272418070991	2.81955717827404	inhibitor	molregno	908758	Nc1ccc2C=Cc3ccccc3Oc2c1	5593	10
795532	predicted	4.38764705882353	3.20328978473166	inhibitor	molregno	795532	COc1ccc2cc(ccc2c1)c3ccon3	5916	10
1215776	predicted	3.03108642211764	5.07036226069015	enhancer	molregno	1215776	O=C(CC(=O)c1cccnc1)c2ccccc2	7784	6
230554	predicted	4.59075	3.0860020620392	inhibitor	molregno	230554	Oc1ccc(C(=O)\C=C\c2ccccn2)c(O)c1	1986	2
369640	predicted	3.28232946349777	5.56125637905967	enhancer	molregno	369640	CN1C(=C(C)SC2=C1C(=O)c3ccccc3C2=O)O	2807	11
313904	predicted	4.39659031076374	3.41269515833585	inhibitor	molregno	313904	OCc1cc(O)cc2nc(oc12)c3ccc(O)cc3	2433	2
833617	actual	7.144	2.00043451177402	inhibitor	molregno	833617	OC(=O)c1cncc(OC(=O)OCc2ccccc2)c1	5248	3
807045	predicted	3.01343144776278	5.2547044365546	enhancer	molregno	807045	OC(c1ccccc1)c2nc3ccccc3s2	6853	6
595956	predicted	3.24565647598264	5.19856134619845	enhancer	molregno	595956	OCc1cccnc1c2cc3ccccc3s2	4168	2
1559490	predicted	4.4055	4.17061189539071	inhibitor	molregno	1559490	Cn1c(Br)c(Br)cc1\C=C\C(=O)c2cccc(N)c2	9209	2
1387275	predicted	3.58946121633998	5.33250345224688	enhancer	molregno	1387275	CCN1c2cc(Br)c(Br)nc2N(C)C(=O)c3cccnc13	1075	2
708866	predicted	4.39016649523217	2.56578341695935	inhibitor	molregno	708866	NC(=S)N\N=C(/c1cccc(O)c1)\c2cccc(Br)c2	4594	5
1577916	predicted	4.37080372798776	3.27918648549375	inhibitor	molregno	1577916	CCCN1C(=S)SC(=C1\N=C\c2ccc(Br)cc2)C#N	9311	3
1626110	predicted	4.627375	4.01543144044197	inhibitor	molregno	1626110	Brc1c[nH]c(c1)C(=O)NC\C=C\c2cnc3ncccn23	609	3
456449	predicted	5.16521529365335	3.44570072633023	inhibitor	molregno	456449	OCS(=O)(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1	3538	2
946366	actual	5.561	2.00043451177402	inhibitor	molregno	946366	COc1ccc(Br)cc1C(=O)Nc2ccc(O)cc2	973	8
1579189	predicted	4.48321245607028	2.58733024228414	inhibitor	molregno	1579189	Cc1csc(C(=O)O)c1NC(=O)CSc2ccc(Br)cc2	9318	2
1035755	actual	3	5.54967192186827	enhancer	molregno	1035755	CC(=O)NC1=CC=CN(Cc2c(Cl)cccc2Cl)C1=O	387	6
854010	actual	6.062	2.00043451177402	inhibitor	molregno	854010	COc1cc(SC)ccc1C(=O)Nc2c(Cl)cncc2Cl	127	4
1004884	actual	3	5.01737409606942	enhancer	molregno	1004884	Cc1cccc(NC(=Nc2ccc(Cl)c(Cl)c2)S)c1	4867	17
770408	actual	3	5.12240640009291	enhancer	molregno	770408	Cc1cnc(NC(=O)CSc2nnc(c3ccc(Cl)cc3Cl)n2N)s1	6462	13
734793	actual	3	5.47712125471966	enhancer	molregno	734793	CCOc1ccc(N\C(=C(\C(=C(Cl)Cl)Cl)/[N+](=O)[O-])\n2cncn2)cc1	4710	16
857199	actual	3	6.12338490853968	enhancer	molregno	857199	OC(=O)CCCn1cc(NC(=O)c2cc(F)c(F)cc2Cl)cn1	5768	13
630053	predicted	4.718	3.54068770054523	inhibitor	molregno	630053	Clc1cccc(NCc2nc3ccccc3[nH]2)c1	4349	3
588532	predicted	4.83457811436354	2.94414996262662	inhibitor	molregno	588532	Oc1ccc(Cl)cc1CNc2nc3ccccc3[nH]2	4129	52
588532	predicted	4.83457811436354	2.94414996262662	inhibitor	molregno	588532	Oc1ccc(Cl)cc1CNc2nc3ccccc3[nH]2	4129	52
588532	predicted	4.83457811436354	2.94414996262662	inhibitor	molregno	588532	Oc1ccc(Cl)cc1CNc2nc3ccccc3[nH]2	4129	52
486239	predicted	4.28895549708373	2.00043451177402	inhibitor	molregno	486239	OCC(O)c1cnc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)s1	3490	2
165685	predicted	4.33425	2.25141708518113	inhibitor	molregno	165685	C\N=C(/S)\n1nc(nc1N)c2ccc(Cl)c3ccccc23	108	2
1349754	predicted	5.694	2.3121651745625	inhibitor	molregno	1349754	COc1ccc(C(=O)O)c(Nc2cccc(Cl)c2)c1	450	3
753059	actual	5.694	2.00043451177402	inhibitor	molregno	753059	COc1ccc(Nc2cccc(Cl)c2)c(c1)C(=O)O	450	11
1349760	predicted	5.0205	2.3121651745625	inhibitor	molregno	1349760	COc1ccc(C(=O)O)c(Nc2ccc(Cl)cc2)c1	450	3
1008205	predicted	5.694	2.08268691371331	inhibitor	molregno	1008205	COc1ccc(Nc2ccc(Cl)cc2)c(c1)C(=O)O	450	11
2028715	predicted	4.75215647598265	2.9198844813599	inhibitor	molregno	2028715	Cc1ccc(O)c(Nc2ccccc2C(=O)O)c1Cl	450	2
944316	predicted	4.93249929211077	3.20224579956609	inhibitor	molregno	944316	Oc1ccccc1OCC(=O)Nc2ccccc2Cl	5882	12
1019823	actual	3	5.38886035082012	enhancer	molregno	1019823	[I-].C[n+]1ccccc1\C=C\c2c(F)cccc2F	6744	13
2082968	predicted	4.36041975185606	3.40482758217679	inhibitor	molregno	2082968	COc1ccc(CNc2c(F)c(F)c(F)c(F)c2S(=O)(=O)N)cc1	7244	7
987420	actual	6.206	2.00043451177402	inhibitor	molregno	987420	CCc1nc(SCc2ccc(F)cc2)nc(O)c1C#N	5151	9
896231	actual	6.733	2.00043451177402	inhibitor	molregno	896231	Cc1nc(C)c(s1)c2csc(Nc3ccc(F)cc3)n2	3350	23
729683	actual	3	5.10473535052001	enhancer	molregno	729683	Fc1ccc(\C=C\C(=O)NCc2cccs2)cc1	5283	8
1030595	predicted	3.1272824678812	5.05342904189027	enhancer	molregno	1030595	N(Nc1cccc(c1)c2nnn[nH]2)c3cccc(c3)c4nnn[nH]4	6493	3
2082303	predicted	6.012	4.07825766631764	inhibitor	molregno	2082303	Cc1cc(c2ccccc2)c3cn[nH]c3c1	11564	2
2082304	predicted	5.29641808333535	3.36637274151033	inhibitor	molregno	2082304	COc1cc(c2ccccc2)c3cn[nH]c3c1	11564	2
742872	actual	3	5.41017446508905	enhancer	molregno	742872	Cc1ccccc1c2oc3ccc(N)cc3n2	1407	16
724720	predicted	6.053	2.00043451177402	inhibitor	molregno	724720	Cl.Cc1ccc2nc(cn2c1)c3ccc(O)c(O)c3	5499	26
943615	predicted	6.254	2.00043451177402	inhibitor	molregno	943615	Cl.Cc1ccn2cc(nc2c1)c3ccc(O)c(O)c3	5499	29
946920	actual	3	8.99995656838041	enhancer	molregno	946920	COC(=O)c1ccc(cc1)N=Nc2ccccc2	5980	23
48298	actual	3	5.17609125905568	enhancer	molregno	48298	CCn1c(C)nc2C(=O)c3ccccc3C(=O)c12	1685	23
1701184	predicted	4.57117366643716	3.43951703574611	inhibitor	molregno	1701184	Oc1ccc(\C=N\N=C\c2ccc(O)cc2)cc1	6322	5
1728570	predicted	3.01143937264017	5.26379196899924	enhancer	molregno	1728570	[O-][N+](=O)c1ccc2Nc3ccccc3CCc2c1	9584	3
1728567	predicted	3.01143937264017	5.26379196899924	enhancer	molregno	1728567	[O-][N+](=O)c1ccc2CCc3ccccc3Nc2c1	9584	3
800576	predicted	3.2413094734352	5.00032207643972	enhancer	molregno	800576	COc1ccc(cc1OC)c2csc3ncnc(O)c23	4620	2
583149	predicted	4.31143393313643	2.27687034472855	inhibitor	molregno	583149	C=CCN1C(=S)NC(=O)\C(=C\C=C\c2occc2)\C1=O	4046	2
967608	predicted	4.44140647598265	2.31382640840412	inhibitor	molregno	967608	Cc1cccc(Nc2ccc(cc2C(=O)O)[N+](=O)[O-])c1	450	10
1008040	predicted	5.624	2.00043451177402	inhibitor	molregno	1008040	Nc1ccc(cc1C(=O)O)c2ccc(N)c(c2)C(=O)O	2492	9
926785	actual	3	5	enhancer	molregno	926785	COc1cccc(c1)S(=O)(=O)Nc2noc3ccccc23	6855	3
1349747	predicted	4.30833201953293	2.4515817330265	inhibitor	molregno	1349747	COc1ccc(Nc2ccccc2C(=O)O)c(c1)[N+](=O)[O-]	450	3
913223	predicted	5.826	2.00043451177402	inhibitor	molregno	913223	CN1C(=O)Oc2cc(ccc12)S(=O)(=O)Nc3ccc(O)cc3	5255	4
1786785	predicted	4.34635978429426	3.15709346296167	inhibitor	molregno	1786785	CCN1C(=S)S\C(=C\c2cc(ccc2OCC(=O)O)[N+](=O)[O-])\C1=O	1421	2
1081027	actual	6.649	2.00043451177402	inhibitor	molregno	1081027	O=C1CSC(N1c2ccccc2)c3ccccn3	3739	1
189712	predicted	4.62741416098856	3.2948314211583	inhibitor	molregno	189712	CCC(=O)c1sc2nc(ccc2c1N)c3cccs3	1365	2
187993	predicted	3.21556193367185	6.02983538300785	enhancer	molregno	187993	Cc1cc(N)ccc1c2nc3ccccc3s2.CS(=O)(=O)O	2024	3
1701265	predicted	5.34606377028931	2.73423046785602	inhibitor	molregno	1701265	CN1\C(=N/c2ccccc2)\Sc3ccccc13	5954	11
150842	actual	3	6.99563519459755	enhancer	molregno	150842	Cc1ccc2nc(sc2c1)c3ccc(N)cc3	334	19
860919	predicted	3.04938807569203	6.99563519459755	enhancer	molregno	860919	Cc1ccc2sc(nc2c1)c3ccc(N)cc3	334	13
1280340	predicted	3	5.74683502389167	enhancer	molregno	1280340	Cc1ccc(cc1N)c2nc3ccccc3s2	334	6
187989	predicted	3.25030124595423	6.99563519459755	enhancer	molregno	187989	Cc1cc(N)ccc1c2nc3ccccc3s2	2024	3
10042	predicted	3.13821656807648	5.79673457571594	enhancer	molregno	10042	Cc1cc(ccc1N)c2nc3ccccc3s2	334	43
729299	actual	4.611	2.00043451177402	inhibitor	molregno	729299	Nc1ccccc1Sc2c[nH]c3ccccc23	5895	10
583977	predicted	5.00165277801091	2.80016643379042	inhibitor	molregno	583977	N(N=Cc1ccccc1)c2nc3ccccc3[nH]2	3950	2
1313291	predicted	5.00165277801091	2.69198648533913	inhibitor	molregno	1313291	N(\N=C\c1ccccc1)c2nc3ccccc3[nH]2	3950	18
1684325	predicted	4.33147326333955	2.66769388044404	inhibitor	molregno	1684325	O=C(N\N=C\c1ccc[nH]1)c2c[nH]c3ccccc23	5952	9
1086130	actual	3	5.28806501849961	enhancer	molregno	1086130	CC(=O)CN1C=Nc2c(cnn2c3ccccc3)C1=O	4856	2
1086644	predicted	4.43778597373043	2.92424102620847	inhibitor	molregno	1086644	Nn1c(nnc1c2ccc(O)cc2)c3ccc(O)cc3	7365	2
843719	actual	6.262	2.00043451177402	inhibitor	molregno	843719	Cc1nnc(SCc2oc(nc2)c3ccccc3)nc1O	5842	3
239840	predicted	4.46922720029595	2.73261542545198	inhibitor	molregno	239840	CCN1c2nc(O)cc(C=O)c2NC(=O)c3cccnc13	1075	2
831212	actual	3	4.98262590393058	enhancer	molregno	831212	COc1ccc(cc1)c2nc(N)n(n2)C(=O)c3occc3	5341	4
881088	actual	3	5.45425837176016	enhancer	molregno	881088	CC(=O)Nc1ccc(NS(=O)(=O)c2cccc3nonc23)cc1	6782	2
1680116	actual	3	5.23113882538659	enhancer	molregno	1680116	[O-][N+](=O)c1ccc(\C=N\NC(=O)CNC(=O)c2ccccc2)s1	5626	13
2080315	predicted	4.759	2.69209218171651	inhibitor	molregno	2080315	Cc1c(sc2N=CNC(=O)c12)C(=O)Nc3ccccc3S(=O)(=O)N	11521	2
862401	actual	5.244	2.00043451177402	inhibitor	molregno	862401	Nc1cc(O)nc(SCc2csc(n2)c3ccccc3)n1	4802	8
70783	predicted	3	4.98470616263687	enhancer	molregno	70783	C=CCSc1nncc2cnc(c3ccccc3)n12	1202	2
411871	predicted	4.28395437047216	2.48515142374211	inhibitor	molregno	411871	Cc1ccn2ncnc(Nc3ccc4[nH]ncc4c3)c12	3081	3
524777	predicted	4.358	4.3651071671844	inhibitor	molregno	524777	Nc1nc(N)c2cc(Cc3ccc(cc3)[N+](=O)[O-])cnc2n1.OS(=O)(=O)O	3911	2
43107	predicted	4.56694849642905	2.79393173030183	inhibitor	molregno	43107	NNC(=O)c1cc(nnc1O)c2ccc(cc2)n3ccnc3	598	4
1837405	predicted	3.691	5.64384319641865	enhancer	molregno	1837405	Cc1nc(cs1)c2cccc(NC(=O)Cn3cnc(n3)[N+](=O)[O-])c2	10041	3
24223	predicted	4.42824527628848	3.45699092037469	inhibitor	molregno	24223	OC(=O)C(=O)CC(=O)c1ccc2C(CCC(N=[N+]=[N-])c2c1)N=[N+]=[N-]	289	3
1462198	predicted	5.1875	2.86190641127598	inhibitor	molregno	1462198	Cc1nnsc1C2=NNC3SC(=NN23)\C=C\c4ccccc4	8875	11
880784	predicted	6.688	2.00043451177402	inhibitor	molregno	880784	Oc1ccc(cc1)C(=C)c2ccc(O)cc2	2265	15
1464439	predicted	4.32515609420531	2.19933446864661	inhibitor	drug	(E)-3,4'-STILBENDIOL	Oc1ccc(\C=C\c2cccc(O)c2)cc1	209	5
1818417	predicted	4.46662251853419	2.00043451177402	inhibitor	molregno	1818417	Oc1ccc(\C=C\c2ccccc2O)cc1	9841	2
103658	predicted	5.396	2.00043451177402	inhibitor	drug	RESVERATROL	Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1	209	177
2087082	predicted	4.48983333333333	3.05960683872883	inhibitor	molregno	2087082	COc1cccc(O)c1C(=O)\C=C\c2cccs2	11594	2
2087084	predicted	4.48983333333333	2.69258513674299	inhibitor	molregno	2087084	COc1cccc(O)c1C(=O)\C=C\c2occc2	11594	2
405998	predicted	4.40105371641484	3.16531246784541	inhibitor	molregno	405998	COc1cc(ccc1Oc2ccccc2)C(=O)O	3051	2
108981	predicted	6.162	2.00043451177402	inhibitor	drug	PICEATANNOL	Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1	283	80
727561	actual	3	8.99995656838041	enhancer	molregno	727561	COc1cc2oc3C=C(C)OC(=O)c3c2cc1OC	2206	8
682584	predicted	3	5.05100961201174	enhancer	molregno	682584	Oc1ccc(\C=C\c2cc(O)cc(OS(=O)(=O)O)c2)cc1	4449	3
650835	predicted	3.36798076923077	5.08141092663252	enhancer	molregno	650835	[K+].[K+].Oc1ccc(\C=C\c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)cc1	4449	6
650835	predicted	3.36798076923077	5.08141092663252	enhancer	molregno	650835	[K+].[K+].Oc1ccc(\C=C\c2cc(OS(=O)(=O)[O-])cc(OS(=O)(=O)[O-])c2)cc1	4449	6
650834	predicted	3.36798076923077	5.08141092663252	enhancer	molregno	650834	[K+].[K+].Oc1cc(OS(=O)(=O)[O-])cc(\C=C\c2ccc(OS(=O)(=O)[O-])cc2)c1	4449	7
650834	predicted	3.36798076923077	5.08141092663252	enhancer	molregno	650834	[K+].[K+].Oc1cc(OS(=O)(=O)[O-])cc(\C=C\c2ccc(OS(=O)(=O)[O-])cc2)c1	4449	7
1682469	predicted	4.51095277270747	2.72126769005346	inhibitor	molregno	1682469	COc1cccc(N\N=C\c2cccc(Br)c2O)c1	4869	19
815831	actual	3	8.99995656838041	enhancer	molregno	815831	Cn1c(Cn2cnc(n2)[N+](=O)[O-])nnc1SCC(=O)Nc3ccc(Br)cc3	6531	2
873312	actual	3	5.23113882538659	enhancer	molregno	873312	[Br-].Cc1ccc[n+](CC(=O)c2ccc(Br)cc2)c1	6652	5
1750500	predicted	4.37075	3.24375940143181	inhibitor	molregno	1750500	CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(Cl)c(Cl)c3	355	3
1033186	predicted	3.03385078529768	5.13331846820715	enhancer	molregno	1033186	CC(NC(=O)Cc1ccsc1)c2ccc(Cl)cc2Cl	6633	4
2091181	predicted	4.4575	3.0568925689897	inhibitor	molregno	2091181	OC(C1CCCC1)(c2ccc(C#N)c(Cl)c2)C(F)(F)F	11622	2
530773	predicted	4.6625	3.18513293261359	inhibitor	molregno	530773	COc1ccc2C(N)c3cc(Cl)ccc3Nc2c1.OS(=O)(=O)O	3941	3
1109571	predicted	6.158	2.00043451177402	inhibitor	molregno	1109571	Oc1ccc(CNNC(=O)c2ccccc2Cl)cc1	7315	5
733578	predicted	3.02399610104944	5.03732045666452	enhancer	molregno	733578	Cc1oc(CCC(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])cc1	6768	7
972329	actual	3	8.99995656838041	enhancer	molregno	972329	ClCCC(=O)Nc1nc2c(CCc3ccccc23)s1	5008	17
1846150	predicted	4.375	3.27220496854146	inhibitor	molregno	1846150	Cc1c(Cl)c(ccc1Nc2cc(n[nH]2)C3CC3)C#N.OC(=O)C(F)(F)F	10086	5
621633	predicted	3.450283081185	5.11935094927297	enhancer	molregno	621633	NC1CCN(C1)c2ncnc3c2oc4ccc(Cl)cc34	4323	3
731464	predicted	3.36325157966471	5.86342139736142	enhancer	molregno	731464	CCCSc1nc(O)c2cnn(c3ccc(Cl)cc3)c2n1	6244	4
425036	predicted	4.41298919071186	2.12592579847757	inhibitor	molregno	425036	Oc1ccc(O)c(COCc2cc(O)cc(Cl)c2O)c1	3280	5
307951	predicted	4.28875	3.11438049837757	inhibitor	molregno	307951	COc1ccc(CCc2nc(O)cc(n2)C(F)(F)F)cc1	2403	2
389189	predicted	4.49677731966706	3.34302933380435	inhibitor	molregno	389189	CN(c1ccc(cc1)c2ccc(cc2)C(F)(F)F)S(=O)(=O)N	2948	2
1199865	predicted	3.02300066962833	5.39711036514342	enhancer	molregno	1199865	COc1cccc(c1)c2occ(CNCC(F)(F)C(F)(F)F)n2	7694	2
585869	predicted	3.17626706523989	5.7013228611145	enhancer	molregno	585869	[I-].CC[n+]1cccc2ccc3cccnc3c12	4141	2
951070	actual	6.077	2.00043451177402	inhibitor	molregno	951070	Cc1ccc2[nH]c(nc2c1)c3cccc(N)c3	1422	24
952034	actual	4.616	2.00043451177402	inhibitor	molregno	952034	COc1cccc(c1)n2cnc3cccc(N)c23	378	7
123514	predicted	4.36478491229497	3.75031502592562	inhibitor	molregno	123514	COc1ccc2c(c1)ncn2c3ccc(N)cc3	378	5
2008826	predicted	3	5.12392393839043	enhancer	molregno	2008826	CCOc1ccc2nc([nH]c2c1)c3ccccn3	1422	2
1199968	predicted	3	5.09111204086636	enhancer	molregno	1199968	COc1ccc(cc1)c2occ(Cn3ccnc3)n2	7677	2
1198799	predicted	3	5.09111204086636	enhancer	molregno	1198799	COc1cccc(c1)c2occ(Cn3ccnc3)n2	7677	2
1679234	predicted	4.6822586852028	2.62544937990358	inhibitor	molregno	1679234	C1COc2cc(\C=N\Nc3ccccn3)ccc2O1	5946	15
2087483	predicted	3.13065689909239	5.21783221202071	enhancer	molregno	2087483	CC(=O)n1cc(C2=C(C)NNC2=O)c3ccccc13	11587	5
144897	predicted	3	5.23227130309586	enhancer	molregno	144897	COc1cccc(c1)C2=C(C#N)C(=O)N(C)C(=N2)SC	95	2
925656	actual	3	8.99995656838041	enhancer	molregno	925656	COc1ccc(Nc2ncnc3sccc23)cc1OC	6892	5
520172	predicted	3.48242970551384	5.1066879593749	enhancer	molregno	520172	CS(=O)(=O)Nc1ccc(cc1)c2ccnc3[nH]ccc23	3692	3
957117	predicted	3.15397235963902	5.0112459222732	enhancer	molregno	957117	COc1ccc(c(O)c1)c2[nH]ncc2c3csc(C)n3	5271	6
317133	predicted	4.59498732173718	3.07992662482237	inhibitor	molregno	317133	Nc1ccc(cc1)S(=O)(=O)Nc2cccc3[nH]ccc23	1200	2
317134	predicted	4.59498732173718	3.07992662482237	inhibitor	molregno	317134	Nc1ccc(cc1)S(=O)(=O)Nc2ccc3cc[nH]c3c2	1200	2
24215	predicted	4.72023732173718	3.07992662482237	inhibitor	molregno	24215	Nc1ccc(cc1)S(=O)(=O)Nc2cccc3cc[nH]c23	1200	3
874247	actual	5.926	2.00043451177402	inhibitor	molregno	874247	O=C(N1CCN=C1SCc2cccnc2)c3occc3	4845	4
186823	predicted	4.86341699333182	2.79261901024899	inhibitor	molregno	186823	OC(=O)c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3	1355	4
797123	predicted	4.77375	2.78751515437153	inhibitor	molregno	797123	Cc1ccnc(NC(=O)COc2ccccc2[N+](=O)[O-])c1	5971	8
1109158	actual	3	4.98262590393058	enhancer	molregno	1109158	NC(=O)c1cc(ccc1NCc2ccc(O)cc2)[N+](=O)[O-]	7244	8
560267	predicted	3.59125	5.01905094263672	enhancer	molregno	560267	OC(=O)c1cc([nH]n1)N(Cc2cocc2)Cc3cocc3	3863	2
1687752	actual	5.564	2.00043451177402	inhibitor	molregno	1687752	OC(=O)CC\C(=N/Nc1ccccc1[N+](=O)[O-])\c2cccs2	5906	14
1688885	actual	3	8.99995656838041	enhancer	molregno	1688885	Cc1ccccc1OCC(=O)N\N=C\c2oc(cc2)[N+](=O)[O-]	4708	20
1745826	predicted	3.15352822693909	6.66630825168992	enhancer	molregno	1745826	CCOc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-]	3101	3
1280934	predicted	3.07728066839642	5.25881622550915	enhancer	molregno	1280934	CC(=O)C1=C(NNc2ccc(cc2)[N+](=O)[O-])C=C(C)OC1=O	8052	3
468219	predicted	3	5.49416181684537	enhancer	molregno	468219	COc1cc(ccc1C)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-]	3612	2
1521317	predicted	3.23628934902717	5.10276531759812	enhancer	molregno	1521317	[O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3cccc(C=O)c3	4040	3
514096	predicted	3.58364087409443	5.16537076015615	enhancer	molregno	514096	CN(C)C(=O)c1ccc2C(=O)C3=C(NCCS3(=O)=O)C(=O)c2n1	3628	2
514169	predicted	3.58364087409443	5.16537076015615	enhancer	molregno	514169	CN(C)C(=O)c1ccc2C(=O)C3=C(C(=O)c2n1)S(=O)(=O)CCN3	3628	2
100653	predicted	3.04538288471552	5.28926967035128	enhancer	molregno	100653	COC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc(cc12)[N+](=O)[O-]	46	2
1123031	predicted	4.95285254939289	2.43341947842668	inhibitor	molregno	1123031	[3H]C([3H])([3H])N(c1ccc(cn1)c2nc3ccc(O)cc3s2)C([3H])([3H])[3H]	4260	2
924429	predicted	4.8755	2.60832834533872	inhibitor	molregno	924429	CCn1c(S)nnc1c2cc3ccccc3cc2O	5360	14
1490700	predicted	4.36580551824653	2.09798137223738	inhibitor	molregno	1490700	Cc1ccc(C)n1c2ccc(cc2)c3oc(S)nn3	3674	8
989864	actual	5.134	2.00043451177402	inhibitor	molregno	989864	Cc1cccc(c1)n2c(S)nnc2c3ccoc3C	5423	13
825274	predicted	4.648893427388	2.22912519043965	inhibitor	molregno	825274	Cc1occc1c2nnc(S)n2c3ccccc3C	5423	8
738478	predicted	4.40092925558488	2.11380399644669	inhibitor	molregno	738478	Cc1ccc(C)c(c1)n2c(S)nnc2c3occc3	5310	6
981680	actual	5.896	2.00043451177402	inhibitor	molregno	981680	O=C(N1CCN=C1SCc2cccnc2)c3cccs3	4845	6
689806	predicted	4.47121907182741	2.95722836131539	inhibitor	molregno	689806	NC(=S)Nc1ccc2c(Cc3cc(N)ccc23)c1	4499	3
550309	predicted	4.55792135362528	3.79639298895769	inhibitor	molregno	550309	Br.Oc1nc2cc(cc(C(NCc3occc3)P(=O)(O)O)c2nc1O)[N+](=O)[O-]	1170	8
911919	actual	3	5.41017446508905	enhancer	molregno	911919	CCN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3ccccc3	3856	59
1579410	predicted	3.03550255650241	5.05389723550686	enhancer	molregno	1579410	CN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3cccc(C)c3	3856	3
873064	predicted	3.01420102260096	5.07068838320406	enhancer	molregno	873064	CN1N=C(N=C2C(=O)N(C)C(=O)N=C12)c3ccccc3C	3856	11
888709	actual	3	5.32735893438633	enhancer	molregno	888709	CN(C)c1cc(Nc2cccc(O)c2)c(c3nonc13)[N+](=O)[O-]	4711	8
440875	predicted	4.51663029473965	3.32726465062935	inhibitor	molregno	440875	NS(=O)(=O)c1ccc(N\N=C\2/C(=O)Nc3ccc(cc23)S(=O)(=O)N)cc1	935	3
1612002	predicted	3.0853646631799	5.63980666196391	enhancer	molregno	1612002	CN1C(=O)C(\C=N\NC(=O)c2ccc(cc2)[N+](=O)[O-])C(=O)N(C)C1=O	9444	2
75027	predicted	3.24854792068404	5.81226593639813	enhancer	molregno	75027	CCN1c2ncccc2c3nnnn3c4c(C)ccnc14	219	2
145506	predicted	4.42163212207407	3.12694888877311	inhibitor	molregno	145506	Oc1nc2cc3cc(OCCCc4nnn[nH]4)ccc3[nH]c2n1	2025	5
584803	predicted	3.48725	5.20344888398881	enhancer	molregno	584803	[I-].C[n+]1ccc(C=Cc2ccc(O)cc2)cc1	4142	2
584803	predicted	3.48725	5.20344888398881	enhancer	molregno	584803	[I-].C[n+]1ccc(C=Cc2ccc(O)cc2)cc1	4142	2
384617	predicted	3.02371647598433	6.30641878135481	enhancer	molregno	384617	CC(=O)N\C=C\c1cccc2ccccc12	2931	4
384618	predicted	3.02964559498042	6.21035172688351	enhancer	molregno	384618	CC(=O)N\C=C\c1ccc2ccccc2c1	2931	2
436246	predicted	5.958	2.00043451177402	inhibitor	molregno	436246	CC(=O)Nc1cc(ccc1O)c2ccccc2	3200	9
30316	predicted	4.42065520887157	2.8116471958755	inhibitor	molregno	30316	Cc1cccc(Nc2ccccc2C(=O)O)c1	450	4
986694	actual	5.079	2.00043451177402	inhibitor	molregno	986694	COc1ccc2[nH]c3ccc(OC)cc3c2c1	3092	17
929061	actual	3	5.72015930340596	enhancer	molregno	929061	CSc1cccc(NC(=O)\C=C\c2occc2)c1	4751	21
752561	actual	5.475	2.00043451177402	inhibitor	molregno	752561	COc1cccc(Nc2ccccc2C(=O)O)c1	450	13
1349751	predicted	4.3921875	2.13115752219523	inhibitor	molregno	1349751	COc1ccc(C(=O)O)c(Nc2ccccc2)c1	450	3
1020877	predicted	4.70718222916843	2.40934063239131	inhibitor	molregno	1020877	COc1ccc(Nc2ccccc2C(=O)O)cc1	450	8
1487082	predicted	5.28716933075463	2.57241060466817	inhibitor	molregno	1487082	COc1ccc(NC(=S)c2ccc(O)cc2O)cc1O	8983	6
793494	predicted	6.407	3.29474075814684	inhibitor	molregno	793494	Cc1ccc2OC=C(C3NC(CS3)C(=O)O)C(=O)c2c1	4743	8
793494	predicted	6.407	3.29474075814684	inhibitor	molregno	793494	Cc1ccc2OC=C(C3NC(CS3)C(=O)O)C(=O)c2c1	4743	8
988835	actual	6.407	2.00043451177402	inhibitor	molregno	988835	Cc1ccc2OC=C(C3N[C@@H](CS3)C(=O)O)C(=O)c2c1	4743	18
728340	predicted	5.383	2.00043451177402	inhibitor	molregno	728340	C\C(=C/1\SC(=S)N(CCC(=O)O)C1=O)\c2ccc(O)cc2	5218	18
998451	actual	3	5.15806815492241	enhancer	molregno	998451	OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)NCC=C	5583	10
1097600	actual	3	5.10473535052001	enhancer	molregno	1097600	CC(=O)Nc1ccccc1Sc2ccccc2	1519	3
984243	actual	3	5.12240640009291	enhancer	molregno	984243	CNC(=O)c1cc2CCc3ccccc3c2s1	5436	15
877695	predicted	5.52025	2.89239778091743	inhibitor	molregno	877695	Cc1ccc(cc1)N2C(SCC2=O)c3cccs3	6648	8
184371	predicted	4.00132272219099	5.60569278668846	enhancer	molregno	184371	N[C@H](COc1cnc(Cl)c(Br)c1)Cc2ccccc2	492	12
99777	predicted	3.09842398838982	5.04550698227972	enhancer	molregno	99777	C[C@H](\N=C(/S)\Nc1ccc(Br)cn1)c2ccccc2	1089	2
980882	predicted	3.03076812551202	5.01486903921034	enhancer	molregno	980882	CCc1cc(cs1)C(=O)Nc2ccc(C)cc2Br	5928	15
873597	actual	3	5.06963592814139	enhancer	molregno	873597	Cc1csc(SCC(=O)NCCc2ccc(Cl)cc2Cl)n1	6819	5
1100174	predicted	4.5485581664654	3.03623676775467	inhibitor	molregno	1100174	Clc1ccc(cc1)N2CCN(CC2)c3ccnc(Cl)n3	764	9
1559210	predicted	4.57120549708373	4.86189160135933	inhibitor	molregno	1559210	CCCSc1c(Cl)c(SCCC)c(C#N)c(F)c1C#N	9198	2
805083	predicted	5.70175	2.38117214370956	inhibitor	molregno	805083	Fc1cnc(Cl)nc1N2CCN(CC2)c3ccccc3	3289	5
114439	predicted	3.20212846096962	5.36026042999008	enhancer	molregno	114439	CCN1c2nc(N)c(Cl)cc2N(C)C(=O)c3cccnc13	1075	2
1110147	predicted	5.04052688519027	2.9756833164298	inhibitor	molregno	1110147	COc1cccc(CNc2nc3nc(C)c(Cl)c(O)n3n2)c1	5708	2
1750499	predicted	4.37028078290773	3.62430092805114	inhibitor	molregno	1750499	CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(Cl)cc3	355	3
47031	predicted	4.08775	5.01418231642135	both	molregno	47031	CN(Cc1ccccc1Cl)c2cnc3nc(N)nc(N)c3n2	685	4
925591	actual	3	5.14017870316504	enhancer	molregno	925591	Cc1cc(C)n(n1)c2nnc(NCc3ccc(Cl)cc3)nn2	5673	16
329152	predicted	3.28073942745683	6.30696922925653	enhancer	molregno	329152	OC(Cc1cccc(c1)c2ccc(F)c(F)c2)(P(=O)(O)O)P(=O)(O)O	2545	2
1740850	predicted	4.38399250108401	2.83851048358426	inhibitor	molregno	1740850	CCCCCCNc1c(F)c(C#N)c(F)c(F)c1C#N	9711	2
1740852	predicted	4.87859468632008	2.57184218759008	inhibitor	molregno	1740852	CCCN(CCC)c1c(F)c(C#N)c(F)c(F)c1C#N	9710	2
1368678	predicted	5.00537151781563	2.90610178927986	inhibitor	molregno	1368678	Cc1n[nH]c(C)c1CC(=O)NCc2ccc(F)c(F)c2F	8653	2
389243	predicted	4.4175	3.89919989333984	inhibitor	molregno	389243	CNc1cc(ccc1NS(=O)(=O)N)c2ccc(cc2)C(F)(F)F	2947	2
2083304	predicted	4.31247846901999	3.84604559031461	inhibitor	molregno	2083304	CN1CCN(CC1)C(=O)c2nc3cc(ccc3s2)C(F)(F)F	11544	3
771863	predicted	3.0849184406887	5.00333032852577	enhancer	molregno	771863	NC(=O)Nn1c(CCC(=O)O)ccc1c2ccc(F)cc2	4639	8
855423	actual	3	8.99995656838041	enhancer	molregno	855423	OC(=O)CCCn1cc(NC(=O)c2cccc(F)c2)cn1	5768	2
1262209	predicted	3.22362179593623	5.01503845229846	enhancer	molregno	1262209	Nc1nc(N2CCNCC2)c3oc4cccc(F)c4c3n1	7943	2
47990	predicted	3.39977313270889	5.1534653496192	enhancer	molregno	47990	CN(Cc1ccc(F)cc1)c2cnc3nc(N)nc(N)c3n2	671	4
289362	predicted	3.36117529778696	4.98757507293885	enhancer	molregno	289362	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3nnc(\C=N\O)n3	1282	7
1488588	predicted	4.89775	3.57364238118973	inhibitor	molregno	1488588	CCc1nc2ccc(F)cc2c(OC(=O)C)c1C	8975	4
296516	predicted	4.34625	3.16423788963015	inhibitor	molregno	296516	C1C\C(=C/c2c[nH]cn2)\c3ccccc3C1	2315	5
296527	predicted	4.34625	3.16423788963015	inhibitor	molregno	296527	C1C\C(=C\c2c[nH]cn2)\c3ccccc3C1	2315	5
1016374	actual	6.619	2.00043451177402	inhibitor	molregno	1016374	CCc1ccc2cccc3N(C)C=Nc1c23	5729	7
1679495	predicted	4.43253867192685	3.0388741357596	inhibitor	molregno	1679495	Cc1ccc(\C=N\Cc2ccncc2)c(O)c1	5441	5
882979	actual	3	5.03476210625921	enhancer	molregno	882979	CCc1ccc(NC(=O)c2cccnc2)cc1	5717	9
838536	predicted	4.72535313828755	3.00459247414189	inhibitor	molregno	838536	COc1ccc2C(=NN(C)c3cccc1c23)C	4734	20
166153	predicted	4.29052527341708	3.37200052989933	inhibitor	molregno	166153	ON\C=N\c1ccc(Cc2ccccc2)cc1	1525	3
1491254	predicted	4.73255958869521	3.82454817851255	inhibitor	molregno	1491254	[Cl-].O\N=C\c1cc[n+](COCc2ccccc2)cc1	8998	2
901523	predicted	6.61	2.00043451177402	inhibitor	molregno	901523	Cc1ccc(Nc2ccc(cc2N)C(=O)O)cc1	2153	17
559025	predicted	3.23056371992791	5.16838692938446	enhancer	molregno	559025	NC(=O)c1ccccc1Nc2cccc(CO)c2	2905	2
434482	predicted	4.36844756908352	2.00043451177402	inhibitor	molregno	434482	Oc1cc2CCNC(c3ccccn3)c2cc1O	3239	2
972920	predicted	5.41086982890186	2.86587288006476	inhibitor	molregno	972920	COc1ccccc1c2nc(C)c(C(=O)C)c(S)n2	6414	6
1700955	actual	6.507	2.00043451177402	inhibitor	molregno	1700955	Cc1ccc(N\N=C\2/CCS(=O)(=O)c3sccc23)cc1	5026	16
385634	predicted	4.83316160459969	2.63537971491398	inhibitor	molregno	385634	NC(=O)c1c2CCCCc2sc1NC(=O)c3cccs3	2921	3
971441	predicted	5.932	2.00043451177402	inhibitor	molregno	971441	COc1cccc(Nc2ccc(cc2N)C(=O)O)c1	2153	13
1681228	predicted	5.378	2.00043451177402	inhibitor	molregno	1681228	COc1cc(\C=C\2/SC3=NCCCN3C2=O)ccc1O	5218	13
235720	predicted	3	5.45109635012557	enhancer	molregno	235720	C[S+]([O-])c1ccc(NC(=O)\C(=C(/O)\C2CC2)\C#N)cc1	35	3
103323	predicted	3.05629100976647	5.32877895104373	enhancer	molregno	103323	NS(=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2	1583	2
1610688	predicted	4.59440463885564	3.09111130521024	inhibitor	molregno	1610688	CN1[C@@H](CS[C@@H]1c2csc(n2)c3ccccc3O)C(=O)O	9430	2
1698196	predicted	5.919	2.00043451177402	inhibitor	molregno	1698196	COc1ccc(\C=N\NC(=O)c2ccoc2C)cc1O	5569	11
967683	actual	3	5.26884531229258	enhancer	molregno	967683	COc1cc(ccc1NC=O)S(=O)(=O)Nc2ccccc2	789	2
1264543	predicted	3.95659184841598	5.36478829841688	enhancer	molregno	1264543	Cc1ccc(cc1C)S2=NS(=O)(=O)c3ccc(cc23)S(=O)(=O)N	7952	2
988344	predicted	5.861	2.00043451177402	inhibitor	molregno	988344	COC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(O)cc2	5100	8
1002844	actual	3	8.99995656838041	enhancer	molregno	1002844	CCOC(=O)c1sc2cc(cc(SCC(=O)OC)c2c1N)[N+](=O)[O-]	6148	19
1332011	predicted	4.54240745021484	3.5659657556523	inhibitor	molregno	1332011	OC(=O)CN(CCc1cccs1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]	8479	2
920209	actual	3	4.98262590393058	enhancer	molregno	920209	COC(=O)C(CC=C)(C(=O)OC)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]	6125	3
192736	predicted	4.981	3.74867201548454	inhibitor	molregno	192736	Cc1nc(N=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O	1969	6
1290779	predicted	4.5227830869481	3.22494185505291	inhibitor	molregno	1290779	I.C1CNC(=N\N=C\c2ccc3ccccc3c2)N1	8390	2
1290779	predicted	4.5227830869481	3.22494185505291	inhibitor	molregno	1290779	I.C1CNC(=N\N=C\c2ccc3ccccc3c2)N1	8390	2
123668	predicted	3.02273923450999	5.87129755490343	enhancer	molregno	123668	CN(C)c1ccc(cc1)c2cc3[nH]ccnc3n2	792	7
935381	predicted	3.01157089318982	5.18429911430564	enhancer	molregno	935381	C1CN(CCO1)c2[nH]cnc3c4ccccc4nc23	5429	9
1686651	actual	6.525	2.00043451177402	inhibitor	molregno	1686651	C\C(=N/Nc1nc2ccccc2[nH]1)\c3oc(C)cc3	5921	16
1634496	predicted	5.267	2.00043451177402	inhibitor	molregno	1634496	CC1=C(C(=O)N(N1)c2ccccc2)c3cc(C)n[nH]3	5036	18
1685164	predicted	6.12198671041151	2.41443890746558	inhibitor	molregno	1685164	C\C(=N/Nc1ccc(cc1)[N+](=O)[O-])\c2ccc(N)cc2	4768	23
1301322	actual	6.854	2.00043451177402	inhibitor	molregno	1301322	C\C(=N/Nc1ccc(cc1)[N+](=O)[O-])\c2cccc(N)c2	4768	27
248963	predicted	5.411	2.03628916511789	inhibitor	molregno	248963	CC(C)c1n[nH]c2c3cccc(NC(=O)N)c3C(=O)c12	1092	6
1067354	predicted	3.11540652286285	5.77146009570523	enhancer	molregno	1067354	CNc1nn2c(C)ccnc2c1S(=O)(=O)c3ccccc3	7145	2
814246	actual	6.556	2.00043451177402	inhibitor	molregno	814246	CN(C)S(=O)(=O)c1cccc(c1)c2cn3cccnc3n2	5274	11
1147733	predicted	3.08546895567733	5.41717913317003	enhancer	molregno	1147733	CCOC(=O)CSc1nc2ccccc2c3nc(C)nn13	2913	2
601003	predicted	4.5896471908727	3.02872022491333	inhibitor	molregno	601003	COc1ccccc1Sc2oc3nc(N)nc(N)c3c2C	1996	4
1051951	predicted	3.08520492638455	5.21999552196647	enhancer	molregno	1051951	CC(OC(=O)Nc1ccccc1)c2sc3nncn3c2C	7089	2
1582550	predicted	3	4.99842483360109	enhancer	molregno	1582550	[N-]=[N+]=Nc1ccc(cc1)S(=O)(=O)NCCc2ccccc2	9340	2
926916	actual	3	5.26884531229258	enhancer	molregno	926916	Cc1onc(NC(=O)CSc2ncnc3sc(C)c(C)c23)c1	6804	5
598818	predicted	4.32156978781258	3.33415579014512	inhibitor	molregno	598818	CS(=O)(=O)[O-].CS(=O)(=O)[O-].O\N=C\c1cccc[n+]1COC[n+]2ccccc2\C=N\O	4233	2
1700261	actual	5.155	2.00043451177402	inhibitor	molregno	1700261	Cn1cccc1CC(=O)N\N=C\c2ccc(cc2)[N+](=O)[O-]	4667	6
984558	actual	3	5.2498774732166	enhancer	molregno	984558	[O-][N+](=O)c1ccc(s1)C(=O)N2CCN(CC2)c3ccccn3	6780	10
468011	predicted	3.23645894508649	5.33774957409956	enhancer	molregno	468011	CN(C)c1ccc(cc1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-]	3101	4
1022820	predicted	3.03327817085026	5.10159591754534	enhancer	molregno	1022820	COc1ccc(cc1NC(=O)CSc2nccc(C)n2)[N+](=O)[O-]	6056	8
324564	predicted	3	5.00800271245424	enhancer	molregno	324564	CCN1\C(=N\N=C\c2cccc(c2)[N+](=O)[O-])\SC(CC(=O)O)C1=O	2512	2
324563	predicted	3	5.00800271245424	enhancer	molregno	324563	CCN1\C(=N\N=C\c2ccccc2[N+](=O)[O-])\SC(CC(=O)O)C1=O	2512	2
1577799	predicted	3.18709104203793	5.30357513543477	enhancer	molregno	1577799	CC1CCN(CC1)C2=NC(=O)c3cc(cc(c3S2)[N+](=O)[O-])[N+](=O)[O-]	8763	2
198566	actual	3	8.99995656838041	enhancer	molregno	198566	COc1cc(SSc2cc(OC)cc(c2N)[N+](=O)[O-])c(N)c(c1)[N+](=O)[O-]	1266	35
358324	predicted	4.72125	3.75031502592562	inhibitor	molregno	358324	COc1cccc(Nc2nc(cs2)n3ccnc3C)c1	2745	2
911699	actual	3	5	enhancer	molregno	911699	CCc1nnc(NC(=O)Cc2c[nH]c3ccccc23)s1	4786	4
857131	actual	5.193	2.00043451177402	inhibitor	molregno	857131	CC(C)C1C(=C(N)Oc2[nH]nc(c3cccs3)c12)C#N	6835	6
350389	predicted	4.56100257620691	3.14877961571742	inhibitor	molregno	350389	CC(C)CN1Cc2c(ccc3nc(C#N)sc23)N=C1	2715	5
1480922	predicted	4.47556798027957	3.10149547971554	inhibitor	molregno	1480922	Cn1cccc1\C=N\C(=N)Nc2nc3ccccc3[nH]2	8929	6
1530415	predicted	3.09270081352574	5.91968079665704	enhancer	molregno	1530415	Cc1ncc([N+](=O)[O-])n1CCSc2oc(nn2)c3ccc(N)cc3	9154	4
1530414	predicted	3.09270081352574	5.91968079665704	enhancer	molregno	1530414	Cc1ncc([N+](=O)[O-])n1CCSc2oc(nn2)c3ccccc3N	9154	4
1822647	predicted	3.17995817183283	5.15203502456972	enhancer	molregno	1822647	[O-][N+](=O)c1ncn(CCCCNC(=O)c2nc3ccccc3s2)n1	9966	5
547656	predicted	3.48947630844468	5.07736498530346	enhancer	molregno	547656	Cl.Cc1ccc(cc1)c2nc3sccn3c2\C=N\N=C(N)N	73	2
2089927	predicted	4.4575	3.95734058537784	inhibitor	molregno	2089927	COc1ccc(c(OC)c1)c2ccccc2O	7582	2
2089929	predicted	4.4575	3.85875240448928	inhibitor	molregno	2089929	COc1ccc(c(OC)c1)c2ccc(O)cc2	7582	2
120179	predicted	4.33425	3.04170948338389	inhibitor	molregno	120179	C1CSC(SC1)c2ccc3ccccc3c2	382	2
456643	predicted	4.74717166808042	3.46426953288642	inhibitor	molregno	456643	Cc1ccc(SSSc2ccc(C)cc2)cc1	3535	2
358794	predicted	3.42561422579822	4.98051665515473	enhancer	drug	DIBENZYL TRISULFIDE	C(SSSCc1ccccc1)c2ccccc2	2744	27
340952	predicted	3.7749825910649	5.07967556207422	enhancer	molregno	340952	O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C=C(Br)Br)n2cnc3c(NC4CC4)ncnc23	67	2
905101	actual	3	5.23113882538659	enhancer	molregno	905101	CC1CC1C(=O)OCC(=O)Nc2c(Br)cc(C)cc2Br	5497	4
392093	predicted	4.41824215698279	2.95405930058921	inhibitor	molregno	392093	CCOC(=O)C1=C(CCNC1)c2ccc(Cl)c(Cl)c2	2970	4
2090433	predicted	5.13775	3.49139593587278	inhibitor	molregno	2090433	CC(C)CN1C(=O)C=C(Cl)C1(O)c2ccc(Cl)cc2	11640	5
2091349	predicted	4.4575	3.0568925689897	inhibitor	molregno	2091349	Cc1c(Cl)c(ccc1C(O)(C(C)(C)C)C(F)(F)F)C#N	11621	2
2090432	predicted	4.292475	3.60029117607233	inhibitor	molregno	2090432	CC(C)CN1C(=O)C=C(Cl)C1(O)c2ccc(F)cc2	11640	6
179923	predicted	4.741	3.62230029090926	inhibitor	molregno	179923	Nc1c2CCCCCc2nc3cccc(Cl)c13	537	2
798451	actual	5.64	2.00043451177402	inhibitor	molregno	798451	Clc1ccccc1CSC2=NCCN2C(=O)C3CC3	5070	4
397006	predicted	4.28441099416747	3.36005562039335	inhibitor	molregno	397006	CN(C)c1cc(oc1C(=O)N=C(N)N)c2cccc(Cl)c2	3003	2
1262486	predicted	4.34524080584436	2.78047575262061	inhibitor	molregno	1262486	CN1CCN(CC1)c2nc(N)nc3c2oc4ncc(Cl)cc34	7943	2
1425748	predicted	3.28833880757259	5.52212914269409	enhancer	molregno	1425748	Cc1nc2cnc3[nH]ccc3c2n1C4CCNCC4(F)F	8766	3
1096152	actual	5.358	2.00043451177402	inhibitor	molregno	1096152	CCC(=O)N1CCN=C1SCc2cccc(c2)C(F)(F)F	5380	2
649806	predicted	5.40348500216801	3.30775750158932	inhibitor	molregno	649806	Nc1ccc(\C=C\c2cc(N)cc(N)c2)cc1	4444	2
916433	actual	6.044	2.00043451177402	inhibitor	molregno	916433	COc1ccccc1NC(=O)Nc2ncccc2C	83	4
1687585	actual	5.169	2.00043451177402	inhibitor	molregno	1687585	CN(C)c1ccc(\C=N\NC(=O)c2occc2)cc1	5318	25
1683476	actual	3	5.12240640009291	enhancer	molregno	1683476	Cn1cccc1CC(=O)N\N=C\C=C\c2occc2	4667	30
1680291	actual	6.113	2.00043451177402	inhibitor	molregno	1680291	COc1ccc(\C=N\Nc2ccccn2)cc1OC	4850	14
2078306	predicted	4.3686626629679	3.3860465681314	inhibitor	molregno	2078306	CCOC(=O)C1=C(C)Nc2nccn2C1c3cccs3	11486	2
1202946	predicted	4.76689648016218	3.62066513957186	inhibitor	molregno	1202946	CSc1ccc(Oc2nc(C)ccc2\C(=N\O)\N)cc1	7722	2
1202946	predicted	4.76689648016218	3.62066513957186	inhibitor	molregno	1202946	CSc1ccc(Oc2nc(C)ccc2\C(=N\O)\N)cc1	7722	2
1027767	actual	3	6.27875360095283	enhancer	molregno	1027767	CC1=CN2C(=O)C(=C(N=C2C=C1)N3CCOCC3)C=O	6416	4
2078304	predicted	4.48605301246103	2.42006091668911	inhibitor	molregno	2078304	CCOC(=O)C1=C(C)Nc2nccn2C1c3cocc3	11486	2
947906	predicted	4.36083184510107	3.21151221723503	inhibitor	molregno	947906	Cc1ccc2sc(NNC(=O)C3=COCCO3)nc2c1C	6129	6
999751	actual	3	5.0871501757189	enhancer	molregno	999751	NS(=O)(=O)c1ccc(CCNC(=O)c2cccnc2)cc1	6221	4
1022454	actual	3	5.26884531229258	enhancer	molregno	1022454	COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cn1	4651	8
921997	actual	5.341	2.00043451177402	inhibitor	molregno	921997	Cc1cc(C)n(CCc2nc(cs2)c3occc3)n1	4764	29
2084391	predicted	3.68025	5.28896696039856	enhancer	molregno	2084391	CSc1sc(c2CC3(CCC3)NC(=O)c12)c4cc[nH]n4	11531	2
969829	actual	3	5.10473535052001	enhancer	molregno	969829	CC(=C)CN=C(S)Nc1cccc2cnccc12	5158	10
1262207	predicted	3.06561599225988	5.01503845229846	enhancer	molregno	1262207	Nc1nc(N2CCNCC2)c3oc4ccccc4c3n1	7943	2
1728507	predicted	4.561	2.99470712499307	inhibitor	molregno	1728507	Nc1nc(nc2sc(CN3CCOCC3)cc12)c4occn4	9597	3
608402	predicted	3	5.30692645889094	enhancer	molregno	608402	Cc1[nH]cnc1CN2CCN(C2=O)c3cccc(c3)[N+](=O)[O-]	1796	6
398530	predicted	3.27536392570533	5.1704251484297	enhancer	molregno	398530	Nc1nc(c2occc2)c3ncn([C@H]4C[C@H](O)[C@@H](CO)O4)c3n1	1131	3
607657	predicted	3.36454311936337	5.09264157744866	enhancer	molregno	607657	OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)c4cc[nH]c4	67	5
581625	predicted	3.64269081493142	5.32979984172585	enhancer	molregno	581625	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(ncnc23)c4c[nH]cn4	67	9
581599	predicted	3.64269081493142	5.53979250047332	enhancer	molregno	581599	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(ncnc23)c4cn[nH]c4	67	8
581591	predicted	3.6434675283973	5.55065461035701	enhancer	molregno	581591	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2ccc3c(ncnc23)c4ccn[nH]4	67	9
769571	actual	6.671	2.00043451177402	inhibitor	molregno	769571	Cc1ccc(cc1)S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2	4787	9
922395	predicted	6.4515	3.50704782591799	inhibitor	molregno	922395	Cc1ccccc1S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2	4787	9
765681	actual	3	5.06963592814139	enhancer	molregno	765681	COc1ccc(cc1)c2nnc(SCc3csc(N)n3)n2C	4846	5
1108215	actual	5.066	2.00043451177402	inhibitor	molregno	1108215	Cc1ccn(Cc2nnc(S)n2Cc3ccccc3)n1	7222	4
382024	predicted	4.62012052747635	3.69360011549936	inhibitor	molregno	382024	CCc1c(Sc2ccccc2)[nH]c3nc(N)nc(N)c13	2927	2
731668	predicted	4.47268636748686	2.25523236413467	inhibitor	molregno	731668	Cc1ccc(cc1)n2c(S)nnc2c3cc(C)n(C)n3	5423	10
816165	actual	6.507	2.00043451177402	inhibitor	molregno	816165	Cc1cc(C)nc(Nc2n[nH]c(n2)c3ccc(N)cc3)n1	5955	13
1266043	predicted	3.49325	5.23657132379171	enhancer	molregno	1266043	Cl.[O-][N+](=O)c1ncn(CCCCNc2ccnc3cccnc23)n1	7969	3
1441965	predicted	4.40613453511388	3.2432454187573	inhibitor	molregno	1441965	Cn1cc2c(nc(NCCCO)n3nc(nc23)c4occc4)n1	8821	5
469127	predicted	4.79271508659362	2.93012475646253	inhibitor	molregno	469127	Cc1cc(Nc2ccccc2)cc(C)c1O	3517	2
865393	predicted	5.579	2.00043451177402	inhibitor	molregno	865393	Cl.Cc1ccc(O)c(CCc2ccc(O)cc2)n1	5501	8
865393	predicted	5.579	2.00043451177402	inhibitor	molregno	865393	Cl.Cc1ccc(O)c(CCc2ccc(O)cc2)n1	5501	8
837598	predicted	4.45217918195614	2.84599477164778	inhibitor	molregno	837598	CCOC(=O)C1=C(O)\C(=C/c2sccc2C)\N=C1C	6288	7
771888	actual	3	8.99995656838041	enhancer	molregno	771888	COc1cc2c(CCc3cnoc23)c(OC)c1OC	5456	7
158138	predicted	3.10093184861947	5.30015945162673	enhancer	molregno	158138	COc1ccc2OC(=CC(=O)c2c1)N3CCOCC3	1783	3
30594	predicted	3.07784270725055	5.05339128300645	enhancer	molregno	30594	CC(CC(=O)O)C(=O)N1[C@@H](Cc2ccccc12)C(=O)O	1942	3
31269	predicted	3.07784270725055	5.03502756553898	enhancer	molregno	31269	OC(=O)CCCC(=O)N1C(Cc2ccccc12)C(=O)O	1942	3
728964	actual	3	8.99995656838041	enhancer	molregno	728964	CCC1=C\C(=C\N(C)c2ccccc2)\C(=O)S1	4923	22
210411	predicted	5.19423008707426	3.3330523212885	inhibitor	molregno	210411	COc1cc(Cc2cnc(N)c(Br)c2N)cc(OC)c1O	714	3
346625	predicted	5.16005342213447	3.14579102385946	inhibitor	molregno	346625	OC1CCN(CC1)c2c[nH]nc2c3cc(Br)c(O)cc3O	2662	3
93051	predicted	3	5.23472493186389	enhancer	molregno	93051	N[C@@H](C[C@@H](C\C=C\c1ccc(Br)cc1)C(=O)O)C(=O)O	265	3
429419	predicted	5.30346017414851	2.89855385353648	inhibitor	molregno	429419	CN1CCN(CC1)c2nc3cc(Cl)c(Cl)cc3nc2C	3289	2
843289	actual	3	5.34748739690298	enhancer	molregno	843289	COc1ccc(Cl)c2sc(nc12)N3CCN(CC3)C(=O)C	6562	3
2090431	predicted	4.38191666666667	3.2887561084802	inhibitor	molregno	2090431	CC(C)CN1C(=O)C=C(Cl)C1(O)c2ccccc2	11640	5
1427611	predicted	3.01840053570266	5.01468806116518	enhancer	molregno	1427611	C[C@@](CCn1cc(nn1)c2cccc(F)c2F)(C(=O)NO)S(=O)(=O)C	8788	4
2091174	predicted	4.4575	3.16528568384742	inhibitor	molregno	2091174	CC(C)C(O)(c1ccc(C#N)c(C)c1C)C(F)(F)F	11621	2
2018791	predicted	4.49963232474	2.57463970527641	inhibitor	molregno	2018791	COc1cc2sc(nc2cc1F)c3c(N)n[nH]c3NCCCO	11037	2
705176	actual	3	4.98262590393058	enhancer	molregno	705176	Cl.C1CN(CCN1)c2cccc3ccccc23	2360	12
705176	actual	3	4.98262590393058	enhancer	molregno	705176	Cl.C1CN(CCN1)c2cccc3ccccc23	2360	12
1403626	predicted	4.46084998147902	4.688987138328	both	molregno	1403626	Nc1ccccc1CCc2ccccc2N	8713	3
1084914	actual	5.72	2.00043451177402	inhibitor	molregno	1084914	Nc1ccc(CCc2ccc(N)cc2)cc1	4443	2
649493	predicted	4.69200011149502	3.46911769760238	inhibitor	molregno	649493	Nc1ccc(CCc2cccc(N)c2)cc1	4443	2
1982537	predicted	4.45543233158995	4.03614924171646	inhibitor	molregno	1982537	CCc1ccc2C3=C(CCCN3)C(=O)Nc2c1	11008	2
440188	predicted	4.51601580049205	2.50330696713781	inhibitor	molregno	440188	OC(=O)c1ccccc1OC(=O)CCCCC(CO[N+](=O)[O-])O[N+](=O)[O-]	3231	2
1033710	actual	3	5.01737409606942	enhancer	molregno	1033710	CCC(=O)Nc1cc2CCN3C(=O)CCc(c1)c23	6950	3
774390	actual	6.496	2.00043451177402	inhibitor	molregno	774390	Cc1ccc(c(C)c1)S(=O)(=O)NNc2ccccc2	6343	18
1972588	predicted	4.46093997068193	2.51176525647068	inhibitor	molregno	1972588	CC(C)(C)c1cnc(NC(=O)c2ccccc2O)s1	11690	3
752825	actual	5.563	2.00043451177402	inhibitor	molregno	752825	CCCc1cc(C(=O)N)c(NC(=O)c2ccoc2C)s1	5233	19
1610687	predicted	4.7035	2.05063102645544	inhibitor	molregno	1610687	CN1[C@H](SC[C@H]1C(=O)O)[C@H]2CSC(=N2)c3ccccc3O	9431	2
964564	predicted	6.11	2.00043451177402	inhibitor	molregno	964564	CCn1c(C)cc(\C=C/2\SC(=S)N(CC(=O)O)C2=O)c1C	4441	17
756529	actual	5.097	2.00043451177402	inhibitor	molregno	756529	O=C(NCCSc1c[nH]c2ccccc12)C3CC3	6569	3
553907	predicted	4.35709170523137	2.32937824311483	inhibitor	molregno	553907	C\N=C(/S)\[C@@]1(CCCC[S+]1[O-])c2nc3ccccc3s2	94	2
585979	predicted	4.38996245607028	4.74034101978149	both	molregno	585979	CCn1c2ccccc2[n+]3c(C)cc(C)nc13	775	2
1059106	predicted	4.77288068405958	4.79521178615314	inhibitor	molregno	1059106	[Br-].[Br-].O\N=C\c1cc[n+](CCC[n+]2ccccc2)cc1	2805	2
436004	predicted	3	7.33373691203118	enhancer	molregno	436004	CN(C)c1ccc(N)c(NC(=O)c2cccnc2)c1	3201	2
1425759	predicted	3.3582989817211	5.52212914269409	enhancer	molregno	1425759	Cc1nc2cnc3[nH]ccc3c2n1[C@H]4CC[C@@H](O)C4	8765	3
1425758	predicted	3.3582989817211	5.52212914269409	enhancer	molregno	1425758	Cc1nc2cnc3[nH]ccc3c2n1[C@@H]4CC[C@@H](O)C4	8765	3
1280940	predicted	3.00673492869487	5.02508188694817	enhancer	molregno	1280940	CC(=O)C1=C(NNc2nc(C)cc(C)n2)C=C(C)OC1=O	8052	3
1036839	predicted	3.11077283481158	5.90503410170581	enhancer	molregno	1036839	CN1C(=O)N(C)C(=O)C(=C(C)Nc2ccccc2N)C1=O	4279	4
777988	actual	3	8.99995656838041	enhancer	molregno	777988	CC(C)(C)NC(=O)CN1C=Nc2cc(ccc2C1=O)[N+](=O)[O-]	6552	4
1736520	predicted	5.2822158754867	3.46917524501848	inhibitor	molregno	1736520	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2nc(n[nH]2)c3ccc(cc3)[N+](=O)[O-]	3847	2
2081481	predicted	4.3605	2.47540895797849	inhibitor	molregno	2081481	CCCCCNC(=O)Nc1nc2ccc(cc2s1)C#N	11510	2
1237129	predicted	4.33425	2.41277429040416	inhibitor	molregno	1237129	COCCNc1nc(NCc2cccs2)nc3ccsc13	7901	2
1008785	actual	5.604	2.00043451177402	inhibitor	molregno	1008785	CCn1c(S)nnc1c2ccc3[nH]c(C)c(C)c3c2	5276	17
1140783	predicted	4.55098500216801	3.1028431941842	inhibitor	molregno	1140783	CC(C)c1cc(nc(N)n1)c2ccc3c(N)n[nH]c3c2	4182	6
507416	predicted	3.12653526778196	5.09493954797104	enhancer	molregno	507416	CCOC(=O)CSc1oc(CSc2nc3nc(C)cc(C)n3n2)nn1	3339	2
831904	predicted	5.09475	3.47175796671009	inhibitor	molregno	831904	COc1cccc(NC(=NNC(=O)c2c(c(C)nn2C)[N+](=O)[O-])S)c1	5108	6
1320174	predicted	3.07959604437505	5.40258972543298	enhancer	molregno	1320174	COCN1C(=O)N(C)C(=O)c2c1nc3N(COC)C(=O)N(C)C(=O)c3[n+]2[O-]	8221	2
162883	predicted	3.72884543648141	5.00758857588297	enhancer	molregno	162883	NC(=N)Nc1nc(CSCCNC(=O)c2ccc(cc2)N=[N+]=[N-])cs1	797	2
942140	actual	3	5.15806815492241	enhancer	molregno	942140	CC(=O)N1CCN(CC(=O)Nc2ccc(cc2Br)[N+](=O)[O-])CC1	5510	5
1002842	actual	5.579	2.00043451177402	inhibitor	molregno	1002842	Cl.NCCCCCc1oc(SCc2ccc(Cl)cc2Cl)nn1	6012	8
1002842	actual	5.579	2.00043451177402	inhibitor	molregno	1002842	Cl.NCCCCCc1oc(SCc2ccc(Cl)cc2Cl)nn1	6012	8
1788349	predicted	4.33425	3.78610068966963	inhibitor	molregno	1788349	CCCCCCN1C(=S)NN=C1c2cccc(Cl)c2Cl	9046	2
2095529	predicted	4.46900033481416	2.61763008012965	inhibitor	molregno	2095529	Clc1cccc(c1)C(=O)NC(=S)NC2CCCCC2	11678	3
1055550	predicted	4.62487941083771	3.07387279556206	inhibitor	molregno	1055550	CN1CCN(CC1)\C(=N/O)\c2cc3cc(Cl)ccc3[nH]2	2415	5
1335777	predicted	4.5359614303457	2.96129160388686	inhibitor	molregno	1335777	Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3occc3	8483	2
864219	actual	3	5.19426522798427	enhancer	molregno	864219	Cl.NC1=NC2(CCCCC2)N(C(=N1)N)c3ccc(F)cc3F	5052	3
2017944	predicted	4.49921968632008	3.0966935598182	inhibitor	molregno	2017944	CCC(C[C@H]1COC(=N1)N)c2ccc(cc2)C(F)(F)F	11261	2
853569	actual	3	5.05217801166507	enhancer	molregno	853569	CCOC(=O)C(NC(=O)Nc1ccccc1)(OCC)C(F)(F)F	6687	2
1094256	actual	6.137	2.00043451177402	inhibitor	molregno	1094256	CC(C)CN1C(=O)NC(NS(=O)(=O)c2ccc(N)cc2)(C1=O)C(F)(F)F	7292	2
551695	predicted	4.3535	2.94815643401726	inhibitor	molregno	551695	Cl.CN1CCN(CC1)C(C#N)c2ccc3OCOc3c2	616	2
1097294	predicted	5.884	2.00043451177402	inhibitor	molregno	1097294	CN(C)c1ccc(NC(=O)c2c(C)onc2C)cc1	4758	3
1009301	actual	5.132	2.00043451177402	inhibitor	molregno	1009301	OC(=O)CCCCCNc1nc(S)nc2ccccc12	6049	13
1117592	actual	3	8.99995656838041	enhancer	molregno	1117592	COc1cc(N=C(S)N2CCOCC2)c(cc1OC)C#N	7399	2
138105	predicted	3.18663145971473	5.50512987815328	enhancer	molregno	138105	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(cc2)\C(=N/O)\C	1282	3
1035865	actual	3	6.38021124171161	enhancer	molregno	1035865	[O-][N+](=O)c1ccc(NC(=O)CCC(=O)N2CCCC2)cc1	6494	5
742608	actual	3	5.01737409606942	enhancer	molregno	742608	CCCc1c(O)nc(SCC(=O)NCc2occc2)nc1O	3107	2
290896	predicted	4.60875	4.21311675825943	inhibitor	molregno	290896	Cc1cccc(NS(=O)(=O)NS(=O)(=O)Nc2cccc(C)c2)c1	1657	2
290895	predicted	4.96039839997677	3.36805802895539	inhibitor	molregno	290895	CSc1cccc(NS(=O)(=O)NS(=O)(=O)Nc2cccc(SC)c2)c1	1657	2
4482	predicted	3.07784270725055	5.11077451737633	enhancer	molregno	4482	CC(C)(C)OC(=O)NC(Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C(=O)O	1363	5
551927	predicted	4.67095532420874	2.43063748359231	inhibitor	molregno	551927	Cl.CCC1N2Cc3c4CCCCc4sc3N=C2NC1=O	129	2
930399	actual	3	8.99995656838041	enhancer	molregno	930399	COCCCN=C(S)Nc1cccc2ncccc12	6037	12
963588	predicted	4.75534722222222	3.27094713367913	inhibitor	molregno	963588	CCCC(=O)Nc1ccc2c(c1)nc3CSCCn23	4827	12
1000120	actual	5.562	2.00043451177402	inhibitor	molregno	1000120	CCN(CC)c1ccc(\C=C\2/SC(=NC2=O)N)cc1	4924	15
783418	actual	6.611	2.00043451177402	inhibitor	molregno	783418	CC(C)C(=O)Nc1ccc2c(c1)nc3CSCCn23	4827	9
815578	actual	6.019	2.00043451177402	inhibitor	molregno	815578	Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1	5950	13
1701715	actual	3	5.05217801166507	enhancer	molregno	1701715	CN(C)\C=N\c1nc2ccc3CCCCc3c2s1	5874	15
1177686	predicted	3	5.8561428742572	enhancer	molregno	1177686	OP(=O)(Nc1ccccn1)OC[C@@H]2CC[C@@H](O2)N3C=CC(=O)NC3=O	581	2
1678829	actual	4.591	2.00043451177402	inhibitor	molregno	1678829	CN(C)c1ccc(\C=N\NC(=O)c2ccn(C)n2)cc1	5575	13
1700720	actual	5.983	2.00043451177402	inhibitor	molregno	1700720	Sc1nnc(C2CCCCC2)n1\N=C\c3ccccn3	6520	9
1086054	predicted	4.54047167881947	2.82024495414693	inhibitor	molregno	1086054	CCCc1cc(O)nc2nnc(SCC(=O)Nc3nnc(CC)s3)n12	7231	3
581766	predicted	4.96498671884448	2.00043451177402	inhibitor	molregno	581766	CC(C)(C)Nc1ccc(O)c2ccccc12	4049	2
1028424	actual	5.071	2.00043451177402	inhibitor	molregno	1028424	CCCn1c(CCC(=O)O)ccc1c2cccs2	2720	21
66601	predicted	4.46708321015814	3.36797736705153	inhibitor	molregno	66601	C\N=C(\S)/C1=CC(C)(C)Oc2ccc(cc12)S(=O)(=O)C	941	2
752084	actual	3	8.99995656838041	enhancer	molregno	752084	CCOC(=O)c1c(C)n(CCO)c2ccc(O)cc12	5102	2
926317	actual	3	5.17609125905568	enhancer	molregno	926317	Cc1ccc2N[S+]([O-])C3C4CCC(C4)C3c2c1	6053	3
560387	predicted	4.77549865336559	2.65239941356926	inhibitor	molregno	560387	OC(=O)CCCc1ccc(N(CCCl)CCCl)c(c1)[N+](=O)[O-]	3850	8
1846282	predicted	3.35189117964656	5.06551609633421	enhancer	molregno	1846282	I.I.Clc1ccc(CN2CCN(CC2)C3=NCCN3)cc1Cl	10092	6
210977	predicted	3.0468070614233	5.14983537823366	enhancer	molregno	210977	CC1(C)N=C(N)N=C(N)N1OCCCOc2cc(Cl)c(Cl)cc2Cl	1372	8
239125	predicted	4.33425	2.99354239568891	inhibitor	molregno	239125	CCN=NNc1cc(ccc1Cl)c2c(N)nc(N)nc2CC	131	2
866113	actual	3	5.01737409606942	enhancer	molregno	866113	FC(F)Sc1ccc(NC(=NC2CCCCC2)S)cc1	4669	21
1251535	predicted	4.98954143198202	3.84811824617606	inhibitor	molregno	1251535	C[C@H](Cc1ccccc1)N(CCF)CC#C	7935	2
811861	actual	3	8.99995656838041	enhancer	molregno	811861	CC1CN(C)C(C)c2c1oc3ccc(N)cc23.OC(=O)\C=C\C(=O)O	4757	9
433592	predicted	3.17302163073858	5.15063421127566	enhancer	molregno	433592	CCCCCCCC(=O)c1oc2cccnc2n1	1951	3
907168	predicted	6.152	2.00043451177402	inhibitor	molregno	907168	CN(C)c1ccc(NS(=O)(=O)c2cc(C)sc2C)cc1	6661	6
1036113	predicted	4.85516780621062	3.12416805936483	inhibitor	molregno	1036113	CCN(CC)S(=O)(=O)c1ccc(cc1)c2csc(C)n2	6499	10
1088941	actual	5.355	2.00043451177402	inhibitor	molregno	1088941	CCN(CC)S(=O)(=O)c1cccc(c1)c2csc(C)n2	6499	3
724367	actual	3	5.05217801166507	enhancer	molregno	724367	Cc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1	6533	6
724367	actual	3	5.05217801166507	enhancer	molregno	724367	Cc1ccc(CN2CCNC(=O)C2CC(=O)O)cc1	6533	6
870913	actual	5.506	2.00043451177402	inhibitor	molregno	870913	CC(C)C(=O)NCCSc1c[nH]c2ccccc12	6569	5
1534387	predicted	4.30899840616148	2.02553276911473	inhibitor	molregno	1534387	CC(C)c1cc(C(=O)NCCc2cccs2)c(N)s1	9167	2
765446	actual	5.583	2.00043451177402	inhibitor	molregno	765446	NC1=CC(=O)NN1C2CCN(CC2)c3ccccc3	6742	3
1685350	predicted	5.55661094031552	3.16903550015978	inhibitor	molregno	1685350	Cl.CC(Cc1ccccc1)[N+]2=NO\C(=N\C(=O)N(C)C)\[CH-]2	6568	4
918819	actual	5.302	2.00043451177402	inhibitor	molregno	918819	CC(=O)N1CCC2(CC1)NN(C(=O)N2)c3ccccc3	5663	7
2087445	predicted	4.41504006660085	2.85196668025211	inhibitor	molregno	2087445	NS(=O)(=O)c1ccc(Nc2nc(cs2)N3CCCCC3)cc1	11581	5
955687	actual	3	5.10473535052001	enhancer	molregno	955687	COc1ccc(C)cc1S(=O)(=O)NNc2nc(C)cc(C)n2	6921	4
887435	actual	3	5.43195909596147	enhancer	molregno	887435	Cl.CN(C)S(=O)(=O)c1cc(NC(=O)CN2C=CSC2=N)ccc1C	5051	4
884172	predicted	3	4.99121646829645	enhancer	molregno	884172	COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2	6591	3
848622	actual	3	5.0871501757189	enhancer	molregno	848622	[O-][N+](=O)c1ccc(C(=O)NCCCN2CCOCC2)c(c1)[N+](=O)[O-]	6034	2
1992442	predicted	3	5.13057564418641	enhancer	molregno	1992442	NCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1	422	3
1992443	predicted	3	5.13057564418641	enhancer	molregno	1992443	NCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)c1	422	3
776480	actual	5.523	2.00043451177402	inhibitor	molregno	776480	CCCn1c(S)nnc1C(C)NC(=O)c2ccccc2	5455	6
2068886	predicted	3.234491479043	5.20812296058982	enhancer	molregno	2068886	CCC(C)N1C=C(c2ccn(C)n2)c3[nH]nc(N)c3C1=O	11429	5
2068887	predicted	3.234491479043	5.20812296058982	enhancer	molregno	2068887	CC(C)CN1C=C(c2ccn(C)n2)c3[nH]nc(N)c3C1=O	11429	5
1703074	actual	6.806	2.00043451177402	inhibitor	molregno	1703074	CN(C)c1nc(Oc2ccc(\C=N\O)cc2)nc(n1)N(C)C	6810	3
395873	predicted	4.439150582269	3.69743209977806	inhibitor	molregno	395873	Cc1nc(NC2CCS(=O)(=O)CC2)nc(c1[N+](=O)[O-])n3ccnc3C	2999	2
1169649	predicted	3.00571968632008	5.60640395692622	enhancer	molregno	1169649	CCOP(=O)(OCC)C(=C)C(N=C=S)c1ccccc1	7573	5
1631674	predicted	4.54122574601988	3.19448588723742	inhibitor	molregno	1631674	CN1CCOP1(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(\C=C\Br)C(=O)NC3=O	612	2
11002	actual	8.337	2.00043451177402	inhibitor	chemblDrug	CHLORAMBUCIL	OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl	197	74
556412	predicted	3	5.10596524977101	enhancer	molregno	556412	Nc1nc(Cl)nc2c1ncn2[C@@H]3O[C@H](CS[C@H]4CCNC4)[C@@H](O)[C@H]3O	67	3
145247	predicted	5.01281437264017	2.80710714577342	inhibitor	molregno	145247	CC(C)(C)C1CSC(SC1)c2ccc(F)cc2	118	17
1248366	predicted	3.20317589422298	5.05672388675007	enhancer	molregno	1248366	CN[C@]12CCCCC1Cc3ccccc23	405	8
1008779	predicted	6.558	2.00043451177402	inhibitor	molregno	1008779	Cl.Cc1nc2cc(N)ccc2n1C3CCCCC3	5546	13
748360	actual	3	4.98262590393058	enhancer	molregno	748360	CC1CC(=O)c2cnc(NCC3CCCO3)nc2C1	6363	5
930145	predicted	4.55383333333333	2.99441753585293	inhibitor	molregno	930145	O=C(NC(=S)NCCN1CCOCC1)c2ccccc2	7061	6
1159193	predicted	4.44814763838049	2.85648057439045	inhibitor	molregno	1159193	[K+].OC(=O)CCNc1sc2CCCCc2c1CC(=O)NNC(=S)[S-]	7534	3
863651	actual	5.021	2.00043451177402	inhibitor	molregno	863651	CCCc1cn(nc1N)S(=O)(=O)c2ccc(OC)cc2OC	6217	5
590486	predicted	4.35494919998839	3.08701326831781	inhibitor	molregno	590486	CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)sc1OC	4180	2
2081477	predicted	4.97987231304351	2.2984175135099	inhibitor	molregno	2081477	CCc1ccc2nc(NC(=O)NC(C)(C)C)sc2c1	11509	2
1058285	predicted	3.01487118443222	5.1689018320666	enhancer	molregno	1058285	C1CCN(C1)c2c3CCNCCc3nc4ccnn24	5067	4
1543742	actual	7.45	2.00043451177402	inhibitor	molregno	1543742	CCN(CC)C(=N)\C(=N\Nc1ccc(C)cc1)\C#N	5957	15
824601	actual	5.387	2.00043451177402	inhibitor	molregno	824601	CCC1(C)N=C(N)Nc2nc3cc(C)c(C)cc3n12	5776	6
765915	actual	3	5.05217801166507	enhancer	molregno	765915	Cc1ccc(cc1)N2NC3(CCN(CC3)C(=O)N)NC2=O	5663	8
1834069	predicted	3.2404540017017	5.15728116352193	enhancer	molregno	1834069	C[C@H](CO)Nc1cc(NS(=O)(=O)N)nc(SCc2ccccc2)n1	10010	2
92401	predicted	4.13574942015876	5.04092394138048	enhancer	molregno	92401	CC(=O)OCC(CO)OC(COC(=O)C)n1cnc2c(N)ncnc12	1854	2
1685726	actual	5.86	2.00043451177402	inhibitor	molregno	1685726	CCN(CC)c1ccc(\C=N\NC(=O)Nc2nonc2N)cc1	5897	22
1569953	predicted	4.38094540286641	3.1515841348037	inhibitor	molregno	1569953	CNc1nc(NC2(CCCC(C)C2)C#N)nc(n1)n3cncn3	9260	2
967381	actual	5.481	2.00043451177402	inhibitor	molregno	967381	CC(C)c1ccc2CC(C)(C)NC(=O)c2c1	5718	10
1024531	predicted	5.419	2.00043451177402	inhibitor	molregno	1024531	Cl.Oc1ccc(CC2CC3CCN2CC3)cc1O	6997	6
1024531	predicted	5.419	2.00043451177402	inhibitor	molregno	1024531	Cl.Oc1ccc(CC2CC3CCN2CC3)cc1O	6997	6
216306	predicted	4.61	2.81007242930829	inhibitor	molregno	216306	CC(C)(C)C(=O)\C=C/N(O)Cc1ccccc1	1765	3
597747	predicted	3	5.20883132598105	enhancer	drug	[R]-Mesopram	CCCOc1cc(ccc1OC)[C@]2(C)CNC(=O)O2	4236	2
804960	actual	5.117	2.00043451177402	inhibitor	molregno	804960	Oc1ccc(Br)cc1CN2CCCCCCC2	6110	7
1101055	actual	3	8.99995656838041	enhancer	molregno	1101055	OC(=O)C(=O)O.Clc1cccc(OCCOCCN2CCNCC2)c1Cl	7267	4
100069	predicted	3	5.1215621602462	enhancer	molregno	100069	C[C@H](\N=C(/S)\Nc1ccc(Cl)cn1)C2CCCCC2	1468	2
265634	predicted	3.09376531584793	5.50506195389074	enhancer	molregno	265634	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@@H]2OCC(F)(F)[C@@H](O)[C@H]2O)C(=O)O	247	3
1891	predicted	3.01421640179512	5.43740517118595	enhancer	molregno	1891	CC(C)(C)NCC(O)COC(=O)c1ccccc1F	448	6
550535	predicted	3.06111396491799	5.53279788893071	enhancer	molregno	550535	Cl.CC(C)NC(C)C(O)COc1ccccc1C#N	1476	4
1679572	predicted	4.57485568086283	2.86633653442814	inhibitor	molregno	1679572	COc1ccc(\C(=N\N2CCCCC2)\C)c(O)c1	7269	3
298232	predicted	3.83808197878126	5.01426348960558	enhancer	molregno	298232	OCC1Cc2ccc(cc2CN1)S(=O)(=O)N3CCSCC3	2330	2
1525041	predicted	3	5.15465538215041	enhancer	molregno	1525041	CN1C(=O)N(C)c2cc(N3CCCCC3)c(N)cc12	5142	2
1824082	predicted	4.56894647734599	3.84719743386609	inhibitor	molregno	1824082	C[C@H](Nc1c(cnn2cccc12)C(=O)N)C(C)(C)C	9858	5
1824080	predicted	4.56894647734599	3.80276135620506	inhibitor	molregno	1824080	C[C@@H](Nc1c(cnn2cccc12)C(=O)N)C(C)(C)C	9858	7
1825790	predicted	3.09376531584793	5.0134461785936	enhancer	molregno	1825790	NC(=O)CCC(NC(=N)c1csc(n1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)O	8253	2
568863	predicted	4.34322204485089	2.8872599024906	inhibitor	molregno	568863	Cc1cccc(c1)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO	3994	2
530091	predicted	4.87018219750357	3.74922822693948	inhibitor	molregno	530091	CCCC(C)NC(=O)C(N)Cc1cccc(I)c1.OC(=O)C(F)(F)F	3975	3
1493242	predicted	3.14043354950543	5.25476905288677	enhancer	molregno	1493242	CC[C@H](N(C)C(=O)n1ccnc1)C(=O)OCCCC=C	9027	2
1493241	predicted	3.14043354950543	5.23113396498402	enhancer	molregno	1493241	CC[C@@H](N(C)C(=O)n1ccnc1)C(=O)OCCCC=C	9027	2
97566	predicted	4.42391702083384	3.07085420871662	inhibitor	molregno	97566	CCC(C)c1cc(C)c(cc1S(=O)(=O)C)C(=O)N=C(N)N	1161	4
1625484	predicted	4.37611071232006	3.55629340141541	inhibitor	molregno	1625484	Cl.OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C(=N)NCc2ccccc2	9518	2
100510	predicted	3.03017713222292	5.49824536200647	enhancer	molregno	100510	C[C@H](\N=C(/S)\Nc1ccccn1)C2CCCCC2	1468	2
101160	predicted	3.03017713222292	5.49824536200647	enhancer	molregno	101160	C[C@@H](\N=C(/S)\Nc1ccccn1)C2CCCCC2	1468	2
1032843	actual	5.837	2.00043451177402	inhibitor	molregno	1032843	CN(C)c1ccc(cc1)C(=S)N2CCN(C)CC2	3475	12
772607	actual	3	8.99995656838041	enhancer	molregno	772607	Cl.COc1cc(OC)c(OC)cc1CNCCSc2nnnn2C	6132	2
772607	actual	3	8.99995656838041	enhancer	molregno	772607	Cl.COc1cc(OC)c(OC)cc1CNCCSc2nnnn2C	6132	2
1533648	predicted	3.0853646631799	5.15522430406777	enhancer	molregno	1533648	CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=O)CNC(=O)CN)O2)C(=O)NC1=O	612	2
1633442	predicted	5.01225510528264	3.2004512281705	inhibitor	molregno	1633442	CNc1nc(SCC=C)nc2c1ncn2[C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3	2162	2
485656	predicted	3	4.99082398072923	enhancer	molregno	485656	CCOc1c(NC(=N)N)c(NC(=O)C)c(NC(=N)N)cc1C(=O)OC	1639	2
339074	predicted	4.37127685820742	2.93133460964734	inhibitor	molregno	339074	CN(C)CCCOc1c(Br)cc(CN(C)C)cc1Br	2609	2
1617596	predicted	3.05626839406941	5.08643475168875	enhancer	molregno	1617596	COc1ccc(Br)c(CCNCCCN(C)C)c1Br	9470	2
1617595	predicted	3.05626839406941	5.08643475168875	enhancer	molregno	1617595	COc1cc(CCNCCCN(C)C)c(Br)cc1Br	9470	2
7736	predicted	3.00323085540999	5.50883904443615	enhancer	drug	METOCLOPRAMIDE	CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC	120	38
597164	predicted	3.02814550488323	5.27437727503184	enhancer	molregno	597164	CO[C@@H]1O[C@H](Cn2cc(CCCCl)nn2)[C@H]3OC(C)(C)O[C@@H]13	4241	2
1105146	predicted	4.33425	3.83095094843901	inhibitor	molregno	1105146	Cl.CCOCCCNCc1cc(Cl)ccc1OCC	7203	2
2087374	predicted	4.5428646631799	3.09856643802283	inhibitor	molregno	2087374	CCC(C)NC(=O)NCCCc1ccccc1	11592	3
2087373	predicted	4.5428646631799	3.09856643802283	inhibitor	molregno	2087373	CC[C@H](C)NC(=O)NCCCc1ccccc1	11592	3
755972	actual	3	5.38886035082012	enhancer	molregno	755972	CCOCCCN=C(S)NCCc1ccccc1	5989	12
431813	predicted	3	4.98418517057392	enhancer	molregno	431813	C[C@@H]1N[C@@H](C[C@@H]1C(=O)N(C)C)C(=O)N(CC#N)C2CC2	3254	3
53607	predicted	3	4.99376993744268	enhancer	molregno	53607	CCOC(=O)CCCCCn1cnc2C(O)CN=CNc12	1877	3
1313514	predicted	3.22858376089426	5.30799224171797	enhancer	molregno	1313514	CCOCCOc1ccc(OCCOCC)cc1	8407	3
1735099	predicted	3.23252743797971	5.33116353684019	enhancer	molregno	1735099	CN[C@H]1CN(C[C@@H]1O)c2cc(nc(N)n2)C3CCCC3	9639	2
885224	actual	5.396	2.00043451177402	inhibitor	molregno	885224	CCCCn1c(NC(C)CC)nc2N(C)C(=O)NC(=O)c12	7030	4
1633443	predicted	5.02460602492206	2.70175957683445	inhibitor	molregno	1633443	CCCSc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1	2162	2
89140	predicted	3.39369595355928	5.23130247791996	enhancer	molregno	89140	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](OCCN=[N+]=[N-])[C@H](O)CO)C(=O)O.OC(=O)C(F)(F)F	247	3
1557585	predicted	4.2965	3.60836848941295	inhibitor	molregno	1557585	CC(C)CNc1cc(NCCNc2ccnc(N)n2)nc(N)n1	9197	2
27938	predicted	3.03019734044484	5.04704571025123	enhancer	molregno	27938	C[C@@H]1OC(=O)C[C@H]1C\C=C\[C@H]2CCCCN2C	491	3
2041573	predicted	4.52582876510139	2.5558466688095	inhibitor	molregno	2041573	CCCC(CCC)NC(=O)c1oc(C)c(C)c1	11299	3
1960818	predicted	4.33425	2.93477818845403	inhibitor	molregno	1960818	CCOC(=O)c1cn(CCCCCCCCCI)nn1	10811	2
736821	predicted	4.2866600181646	3.66466568383705	inhibitor	molregno	736821	CC(C)Oc1ccc(cn1)S(=O)(=O)N(C(C)C)C(C)C	6507	4
393425	predicted	3.12232072682057	5.52540162803965	enhancer	molregno	393425	OCCNCCP(=O)(O)OC[C@H]1O[C@@H](CN2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O	2979	2
1267542	predicted	3.42355972297639	5.30095225999174	enhancer	molregno	1267542	[I-].[I-].C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1	7962	2
1168560	predicted	3	5.27535648267098	enhancer	molregno	1168560	CCOC(=O)C1=C[C@H](NC(=N)N)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)CO.OC(=O)C(F)(F)F	247	3
213336	predicted	3.12519581052411	5.49094161490263	enhancer	molregno	213336	CCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1356	2
135290	predicted	3.21997796100626	4.98724523179252	enhancer	molregno	135290	CC(C)C(=O)N\N=C\1/CC2(CCN(C)CC2)OC1C	1809	2
89470	predicted	3.19684797677964	5.08281613584373	enhancer	molregno	89470	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](OCCN)[C@H](O)CO)C(=O)O.OC(=O)C(F)(F)F	247	3
545771	predicted	3	5.04455192846383	enhancer	molregno	545771	Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCC\N=C(\C)/N	138	3
545771	predicted	3	5.04455192846383	enhancer	molregno	545771	Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCC\N=C(\C)/N	138	3
545771	predicted	3	5.04455192846383	enhancer	molregno	545771	Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCC\N=C(\C)/N	138	3
545766	predicted	3	5.36088262445216	enhancer	molregno	545766	Cl.Cl.C\N=C(\N)/NCCC[C@H](N)CC(=O)N(C)C1CN=C(NC(=O)N)NC1=O	138	4
545748	predicted	3	5.27862312265841	enhancer	molregno	545748	Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)C[C@@H](N)CCCCN=C(N)N	138	3
1352939	predicted	3	5.10501650191685	enhancer	molregno	1352939	CO[C@H]1O[C@H](CO)[C@@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	349	3
1352717	predicted	3	5.10501650191685	enhancer	molregno	1352717	CO[C@H]1O[C@H](CO)[C@H](N[C@H]2C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	349	3
1487731	predicted	3.06996017414851	5.20536959809409	enhancer	molregno	1487731	CCOC(=O)CSCC(CSCC(=O)OCC)CN(C)C.OC(=O)C(=O)O	8959	3
1100588	predicted	4.48809169517512	2.97502015769287	inhibitor	molregno	1100588	CN(CC=CCN(C)P(=S)(N1CC1)N2CC2)P(=S)(N3CC3)N4CC4	7273	3
163256	predicted	3.17160802309848	5.16303156413301	enhancer	molregno	163256	CC(C)(C)OC(=O)[C@H](CCN)NC(=O)[C@@H](N)CCC\N=C(/N)\N[N+](=O)[O-]	812	2
1234797	predicted	4.45043564964012	3.08283331213162	inhibitor	molregno	1234797	CCCCCCCCCCCCCC(=O)NO	886	11
1495436	predicted	4.33425	2.9173541168807	inhibitor	molregno	1495436	CCOP(=S)(OCC)OCCC(C)CCC=C(C)C	9026	2
359436	predicted	3.19684797677964	5.31243265068871	enhancer	molregno	359436	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](C[C@@H]2N=C(N)N)N=C(N)N)[C@H](N)[C@@H](O)[C@@H]1O	2316	2
359437	predicted	3.19684797677964	5.31243265068871	enhancer	molregno	359437	NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N=C(N)N)[C@H](O)[C@H]2O)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O	2316	2
359469	predicted	3.36470938761625	5.53160896450823	enhancer	molregno	359469	NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N=C(N)N)[C@H](N=C(N)N)[C@@H](O)[C@@H]1O	2316	2
359706	predicted	3.19684797677964	5.31243265068871	enhancer	molregno	359706	N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N=C(N)N)[C@H](O)[C@H]1O	2316	2
359705	predicted	3.19684797677964	5.31243265068871	enhancer	molregno	359705	N[C@@H]1C[C@H](N=C(N)N)[C@@H](O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O)[C@H]1O	2316	2
359468	predicted	3.19684797677964	5.31243265068871	enhancer	molregno	359468	N[C@H]1C[C@@H](N=C(N)N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N	2316	2
252525	predicted	4.33425	3.70519897733682	inhibitor	drug	SULFAMIC ACID TETRADECYL ESTER	CCCCCCCCCCCCCCOS(=O)(=O)N	1792	4
1050089	predicted	4.36508404166768	3.54067776106221	inhibitor	molregno	1050089	CCCCCCCCCCCCC[S+](=N)(C)[O-]	1482	3
712521	predicted	4.4951472660584	2.73181320856747	inhibitor	molregno	712521	[O-][N+](=O)c1cc2C(=O)NC(=O)c2cc1Sc3c(Cl)cccc3Cl	4597	2
1242130	predicted	4.5597195184984	3.28709687866044	inhibitor	molregno	1242130	ON=C1C=C(Cl)C(=C(C#N)c2ccc(Cl)cc2)C=C1Br	7234	10
2086833	predicted	4.3605	3.22788716948208	inhibitor	molregno	2086833	FC(F)(F)c1nnc2ccc(cn12)c3ccc(cc3)C#N	11577	2
622554	predicted	4.35165537220799	2.87947059063199	inhibitor	molregno	622554	Oc1cc(cc(c1O)[N+](=O)[O-])c2onc(n2)c3ccc([n+]([O-])c3)C(F)(F)F	4311	2
622409	predicted	4.35546849642138	2.83980999988159	inhibitor	molregno	622409	Oc1cc(cc(c1O)[N+](=O)[O-])c2onc(n2)c3c[n+]([O-])ccc3C(F)(F)F	4311	2
452181	predicted	4.6785	3.5426149379481	inhibitor	molregno	452181	[O-][N+](=O)c1oc(\C=C(/C#N)\c2oc3ccccc3n2)cc1	3365	11
342101	predicted	3.10920642709305	5.3154919665579	enhancer	molregno	342101	Cc1c(O)ccc2c1OC(=O)c3c(Br)cc(Br)cc23	1808	3
1791375	predicted	5.20583201953293	2.98416498921241	inhibitor	molregno	1791375	Oc1c(Br)cc(Br)c(Br)c1\C=N\c2ccc3NC(=O)Nc3c2	9965	2
817015	actual	6.105	2.00043451177402	inhibitor	molregno	817015	OC(=O)c1cc(nc2ccc(Br)cc12)c3occc3	4644	46
1115793	predicted	4.52815013120068	3.02443878281271	inhibitor	molregno	1115793	ON=C1C=CC(=C(C#N)c2ccc(Cl)cc2)C=C1Cl	7234	12
2092214	predicted	4.42216808333535	3.09838321457092	inhibitor	molregno	2092214	Fc1cc(F)cc(c1)c2cncnc2c3occc3	11636	5
2092213	predicted	4.57495299563032	3.07513885276318	inhibitor	molregno	2092213	Fc1ccc(c(F)c1)c2cncnc2c3occc3	11636	5
2092361	predicted	4.3605	3.27146365787449	inhibitor	molregno	2092361	Fc1ccc(c(F)c1)c2oc(cc2)C(=O)n3cccn3	11667	3
2092362	predicted	4.3605	3.30380209624344	inhibitor	molregno	2092362	Fc1cccc(F)c1c2oc(cc2)C(=O)n3cccn3	11667	2
2092203	predicted	4.70816808333535	2.86671374119487	inhibitor	molregno	2092203	Fc1cc(F)cc(c1)c2cncnc2c3cccs3	11637	5
2092202	predicted	4.70816808333535	2.86671374119487	inhibitor	molregno	2092202	Fc1ccc(c(F)c1)c2cncnc2c3cccs3	11636	5
709383	predicted	3.0771945446774	5.82753789212658	enhancer	molregno	709383	FC(F)(F)COC(=O)c1cc2c(cn1)[nH]c3ccc(I)cc23	4585	9
2090292	predicted	4.50601998115962	2.92825904176215	inhibitor	molregno	2090292	FC(F)(F)C1=NN(C2=CC(=O)C=CC2=N1)c3ccccc3	11607	29
391369	predicted	4.35108732173718	3.53344664498328	inhibitor	molregno	391369	Oc1cc(cc2Nc3ccccc3C(=O)c12)C(F)(F)F	2962	2
1162844	predicted	3	5.65340523839745	enhancer	molregno	1162844	[O-][n+]1ccc2ccnc3c4ccccc4c1c23	7536	3
1162841	predicted	3	4.99660907360852	enhancer	molregno	1162841	Oc1ccc2c(c1)c3nccc4ccnc2c34	7537	3
355122	predicted	5.13986935943075	3.61759566869865	inhibitor	molregno	355122	Oc1ccc2[nH]c3ccc4C(=O)NC(=O)c4c3c2c1	2728	3
466370	predicted	4.50007485651448	3.45605836705556	inhibitor	molregno	466370	Oc1cc2C(=O)NC(=O)c2c3[nH]c4ccccc4c13	2728	4
1264458	predicted	4.38906089125364	3.59087527224842	inhibitor	molregno	1264458	[O-][N+](=O)c1ccccc1c2oc(\C=C\3/SC(=S)NC3=O)cc2	7044	2
766840	predicted	4.40193540705996	3.17001589447571	inhibitor	molregno	766840	[O-][N+](=O)c1ccc(cc1)c2oc(\C=C/3\SC(=O)NC3=S)cc2	4045	2
583140	predicted	4.36735660819665	2.70097074955413	inhibitor	molregno	583140	[O-][N+](=O)c1ccc(cc1)c2oc(\C=C\3/SC(=O)NC3=S)cc2	4045	2
1210563	predicted	3.33568525023771	5.18469104088569	enhancer	molregno	1210563	OC(=O)c1cc(ccc1c2ccc(cc2C(=O)O)[N+](=O)[O-])[N+](=O)[O-]	1786	3
499677	predicted	4.37675	2.43838173435374	inhibitor	molregno	499677	Cl.O=C1Nc2ccncc2c3c1sc4ccccc34	3585	4
499677	predicted	4.37675	2.43838173435374	inhibitor	molregno	499677	Cl.O=C1Nc2ccncc2c3c1sc4ccccc34	3585	4
1612065	predicted	4.29988244299364	3.86318949951089	inhibitor	molregno	1612065	N#Cc1cccc(c1)c2onc(n2)c3cccnc3	9448	4
1055112	predicted	5.02118557148409	3.96274317996892	inhibitor	molregno	1055112	[O-][N+](=O)c1ccc(cc1)n2c(C#N)c3ccccc3[n+]2[O-]	7085	2
379727	predicted	4.4737620986498	3.5344487492432	inhibitor	molregno	379727	[O-][n+]1onc2cc(\C=C/c3ccc4nonc4c3)ccc12	2887	2
1026845	actual	3	8.99995656838041	enhancer	molregno	1026845	[O-][N+](=O)c1ccc(N2C=Nc3ccccc3C2=O)c(c1)[N+](=O)[O-]	4638	9
797768	actual	3	5.34748739690298	enhancer	molregno	797768	OC(=O)c1cccc2c3ccccc3C(=O)c12	5022	5
1680600	predicted	3.02971307307878	5.65127498691322	enhancer	molregno	1680600	Oc1c(Br)cc(Br)cc1\C=N\c2ccc3[nH]ncc3c2	4730	13
2079308	predicted	4.43141727944421	2.4694796566956	inhibitor	molregno	2079308	Brc1ccc(cc1)c2nnc(Nc3cccc(Br)c3)s2	2854	2
1353815	predicted	4.65224577515321	3.39323782777606	inhibitor	molregno	1353815	Brc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	4407	7
1028322	actual	5.44	2.00043451177402	inhibitor	molregno	1028322	[O-][N+](=O)c1cccc(c1)c2nnc(S)n2c3ccc(Br)cc3	5395	13
622344	predicted	4.45433512056191	2.37291326394387	inhibitor	molregno	622344	Cc1ccc(c(Br)[n+]1[O-])c2noc(n2)c3cc(O)c(O)c(c3)[N+](=O)[O-]	4311	2
1835950	predicted	4.3245	2.76418043944588	inhibitor	molregno	1835950	Oc1cc(c(Br)c(O)c1O)c2oc3ccccc3c2	2387	2
1835952	predicted	4.48930552265064	2.68782066080362	inhibitor	molregno	1835952	Oc1ccc(cc1O)c2oc3c(O)ccc(Br)c3c2	2387	2
1835948	predicted	4.3245	2.76418043944588	inhibitor	molregno	1835948	Oc1cc(Br)c(cc1O)c2oc3c(O)cccc3c2	2387	2
1072049	predicted	4.29650045052448	2.83762855660855	inhibitor	molregno	1072049	OC(=O)c1cc(Br)cc(C(=O)\C=C\c2ccsc2)c1O	7167	2
213387	predicted	4.36802624319036	2.97530392478379	inhibitor	molregno	213387	Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nnc3c(Cl)cc(cn23)C(F)(F)F	1619	2
213425	predicted	4.36802624319036	2.95666734158033	inhibitor	molregno	213425	Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nnc3c(cc(Cl)cn23)C(F)(F)F	1619	3
342816	predicted	3.05924153140676	5.02519720981792	enhancer	molregno	342816	COC1CC(F)(F)c2nn(cc12)c3c(Cl)cc(cc3Cl)C(F)(F)F	2636	18
1783926	predicted	3.04752371108451	6.29287510731849	enhancer	molregno	1783926	Clc1ccc(cc1Cl)\N=C\c2ccc3[nH]ncc3c2	9921	3
1075996	predicted	3	6.64770829778728	enhancer	molregno	1075996	Cc1nc(cc(c2ccc(Cl)cc2Cl)c1C#N)C(=O)N	7190	2
1745833	predicted	3	5.02314670430705	enhancer	molregno	1745833	CC(=O)N1N=C(OC1c2oc(cc2)[N+](=O)[O-])c3ccc(Cl)c(Cl)c3	6410	2
1095995	actual	3	8.99995656838041	enhancer	molregno	1095995	[O-][N+](=O)c1ccc(C(=O)OCC(=O)Nc2cccnc2Cl)c(Cl)c1	6030	2
863415	actual	5.324	2.00043451177402	inhibitor	molregno	863415	Sc1nnc(c2ccc(Cl)cc2)n1c3ccc(Cl)cc3	5395	6
2079313	predicted	5.6685	3.03746807783867	inhibitor	molregno	2079313	Clc1ccc(Nc2nnc(s2)c3ccccc3)cc1Cl	2854	2
1746473	predicted	3.01357848527192	5.07884140665973	enhancer	molregno	1746473	NC(=O)c1sc(nc1c2ccc(Cl)cc2Cl)c3ccnc(N)n3	9740	107
499575	predicted	3.01073462182047	5.03371776381987	enhancer	molregno	499575	Clc1cccc(c1)C2ON=C(O2)c3ccccc3Cl	3586	2
499511	predicted	3.01073462182047	5.07787432516374	enhancer	molregno	499511	Clc1ccc(cc1)C2ON=C(O2)c3ccccc3Cl	3586	2
499631	predicted	3.01073462182047	5.03371776381987	enhancer	molregno	499631	Clc1cccc(c1)C2ON=C(O2)c3cccc(Cl)c3	3586	2
499693	predicted	3.01073462182047	5.03371776381987	enhancer	molregno	499693	Clc1ccc(cc1)C2ON=C(O2)c3ccc(Cl)cc3	3586	2
499577	predicted	3.01073462182047	5.03371776381987	enhancer	molregno	499577	Clc1ccc(cc1)C2ON=C(O2)c3cccc(Cl)c3	3586	2
769299	predicted	5.272	2.04387975936277	inhibitor	molregno	769299	OC(=O)c1c2CSCn2c(c3ccc(Cl)c(Cl)c3)c1C(=O)O	5806	11
593461	predicted	3.01157089318982	5.33378351182471	enhancer	molregno	593461	Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl	4171	5
644975	predicted	4.84447397024002	2.86686370828268	inhibitor	molregno	644975	Clc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	4407	7
343202	predicted	4.67069214551855	2.54407371471999	inhibitor	molregno	343202	Oc1ccc(N2C=Nc3cc(O)cc(O)c3C2=O)c(Cl)c1	2641	3
622411	predicted	4.45433512056191	2.25141708518113	inhibitor	molregno	622411	Cc1ccc(c(Cl)[n+]1[O-])c2noc(n2)c3cc(O)c(O)c(c3)[N+](=O)[O-]	4311	2
28403	predicted	4.2921899240309	3.80126263636573	inhibitor	molregno	28403	Cn1c2C(=O)C=C(Oc2c3cc(Cl)ccc13)C(=O)Nc4nn[nH]n4	218	2
2080789	predicted	4.46900033481416	2.36780262767917	inhibitor	molregno	2080789	Oc1ccc(cc1)c2oc3ccc(Cl)cc3c2	2387	2
2080790	predicted	4.46900033481416	2.36780262767917	inhibitor	molregno	2080790	Oc1ccc(cc1)c2oc3c(Cl)cccc3c2	2387	2
1267461	predicted	3.25349995867683	5.3545987630727	enhancer	molregno	1267461	COC12Oc3ccc(Cl)cc3C(=O)C1=CC(=O)C=C2	7967	2
2082305	predicted	4.4575	2.39296009370187	inhibitor	molregno	2082305	FC(F)(F)c1cc(c2ccccc2)c3cn[nH]c3c1	11565	2
805020	predicted	5.468	2.00043451177402	inhibitor	molregno	805020	Oc1ccc(cc1)c2cn3cc(ccc3n2)C(F)(F)F	5305	23
576511	predicted	3.03367464347437	4.98512066352397	enhancer	molregno	576511	FC(F)(F)c1ccccc1Nc2noc3ccccc23	4088	2
2082309	predicted	4.4575	3.35236077799904	inhibitor	molregno	2082309	FC(F)(F)Oc1cc(c2ccccc2)c3cn[nH]c3c1	11566	2
440459	predicted	5.10512738594939	2.09849398828747	inhibitor	molregno	440459	OC(=O)c1ccc(cc1Nc2cccc(c2)C(F)(F)F)[N+](=O)[O-]	608	2
2045464	predicted	4.776	3.01177607115469	inhibitor	molregno	2045464	CSc1nn2cc(nc2s1)c3oc4nc(C)cc(c4c3)C(F)(F)F	11341	2
734419	actual	5.371	2.00043451177402	inhibitor	molregno	734419	COc1cccc(Nc2c(F)c(F)c(F)c(F)c2C(=O)O)c1	450	6
2092211	predicted	4.57495299563032	3.21133293122268	inhibitor	molregno	2092211	Fc1cccc(c1)c2cncnc2c3occc3	11636	5
2092212	predicted	4.57495299563032	3.21133293122268	inhibitor	molregno	2092212	Fc1ccc(cc1)c2cncnc2c3occc3	11636	5
2092210	predicted	4.42216808333535	3.21133293122268	inhibitor	molregno	2092210	Fc1ccccc1c2cncnc2c3occc3	11636	5
2092359	predicted	5.13775	3.818902970708	inhibitor	molregno	2092359	Fc1cccc(c1)c2oc(cc2)C(=O)n3cccn3	11667	2
2092360	predicted	5.13775	3.818902970708	inhibitor	molregno	2092360	Fc1ccc(cc1)c2oc(cc2)C(=O)n3cccn3	11667	3
499015	predicted	3.1206547367176	4.99123499994315	enhancer	molregno	499015	[O-][n+]1onc2cc(\C=N\NC(=O)c3ccc(F)cc3)ccc12	3551	3
595885	predicted	3.15278491229497	5.01958136603596	enhancer	molregno	595885	[O-][S+]1C=C(Oc2ccc(F)cc2)c3ccccc13	4167	2
342871	predicted	4.7903664707859	3.77004358994498	inhibitor	molregno	342871	Oc1ccc(cc1)N2C=Nc3cc(O)c(I)c(O)c3C2=O	2641	3
2082306	predicted	4.4575	2.99171315228759	inhibitor	molregno	2082306	N#Cc1cc(c2ccccc2)c3cn[nH]c3c1	11564	2
560302	predicted	4.436	2.32777686382339	inhibitor	molregno	560302	[O-][N+](=O)c1ccccc1C(=O)n2ccc3ncccc23	3845	2
1473017	predicted	3	5.1879837526889	enhancer	molregno	1473017	Cc1ccc2C(=O)N(C(=O)c2c1)c3ccc(cn3)[N+](=O)[O-]	6902	2
775009	predicted	3.20312359797174	5.09129295747772	enhancer	molregno	775009	Cc1ccnc(c1)N2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-]	6902	2
967326	actual	3	5.10473535052001	enhancer	molregno	967326	NC(=O)\C(=C/c1oc(cc1)c2ccccc2[N+](=O)[O-])\C#N	6464	9
2092366	predicted	4.3605	3.16159669306612	inhibitor	molregno	2092366	[O-][N+](=O)c1cccc(c1)c2oc(cc2)C(=O)n3cccn3	11667	3
515364	predicted	3.10698287319075	5.1143337778009	enhancer	molregno	515364	COc1ccc(Sc2c(cc(cc2[N+](=O)[O-])C#N)[N+](=O)[O-])cc1	3528	2
987705	actual	5.612	2.00043451177402	inhibitor	molregno	987705	Nc1nc2ccc(cc2s1)c3oc4ccccc4n3	1407	25
160715	predicted	4.40376160735271	3.03678759459217	inhibitor	molregno	160715	Oc1nc2ccccc2c3nc(nn13)c4ccncc4	753	19
161376	predicted	4.40376160735271	3.50663968450951	inhibitor	molregno	161376	Oc1nc2ccccc2c3nc(nn13)c4cccnc4	753	19
907788	actual	5.793	2.00043451177402	inhibitor	molregno	907788	[O-][N+](=O)c1cccc(c1)C(=O)Nc2oc(nn2)c3cccnc3	5186	8
999359	predicted	4.86693937264017	2.78388375527382	inhibitor	molregno	999359	Sc1nc2ccccc2c3nc(nn13)c4cccnc4	753	7
1302430	predicted	4.47525	2.76669798187934	inhibitor	molregno	1302430	[O-][N+](=O)c1oc(\C=C\C=N\Nc2c(cc3NC(=O)Nc3c2[N+](=O)[O-])[N+](=O)[O-])cc1	3753	2
2081134	predicted	6.569	2.94842108875326	inhibitor	molregno	2081134	N#C\C(=C/c1ccsc1)\c2ccc3OCOc3c2	11515	27
130558	predicted	4.33655922463544	3.24153293252523	inhibitor	molregno	130558	Oc1cccc(\C=C\2/C(=O)ON=C2c3cccs3)c1	1710	2
200714	predicted	3.18981850622388	5.38524319499792	enhancer	molregno	200714	[O-][n+]1ccc(cc1)C2=CC(=O)c3ccccc3S2(=O)=O	399	2
515121	predicted	3.07898516569458	5.04773457980496	enhancer	molregno	515121	O=C1NC(=S)S/C/1=C\c2cccc3ccccc23	3530	3
256601	predicted	4.33461334451422	2.68408349597691	inhibitor	molregno	256601	Cc1nc2c(OCc3c(Cl)ccc(c3Cl)[N+](=O)[O-])cccn2c1Br	339	2
256564	predicted	3.09395071684844	5.21579813024287	enhancer	molregno	256564	Cc1nc2c(OCc3c(Cl)ccc(Cl)c3Cl)cccn2c1Br	339	2
305868	predicted	3.24456972534578	5.99222911556335	enhancer	molregno	305868	COc1cc(O)c(Br)c2cc(oc12)c3ccc(O)c(F)c3	2387	3
429555	predicted	3.08998138691735	4.98881556298876	enhancer	molregno	429555	Brc1ccc2[nH]c3c(CC(=O)Nc4ccncc34)c2c1	103	5
220185	predicted	3.05290739610867	5.06818283371053	enhancer	molregno	220185	Brc1ccc2[nH]c3c(CC(=O)Nc4ncccc34)c2c1	103	8
1014077	actual	6.413	2.00043451177402	inhibitor	molregno	1014077	Sc1oc(nn1)c2ccc(NC(=O)c3cccc(Br)c3)cc2	6886	5
943863	actual	3	5.47712125471966	enhancer	molregno	943863	OC1(CC(=O)c2ccncc2)C(=O)Nc3cc(Cl)cc(Cl)c13	6273	9
19798	predicted	4.52925	2.63604063542244	inhibitor	molregno	19798	FC(F)(F)C1(OCc2cccnc2)OC(=O)Nc3ccc(Cl)cc13	1112	2
682765	predicted	4.51129284034556	2.9084706592555	inhibitor	molregno	682765	Nc1nc(N)c2c(F)c(C#N)c(Nc3ccccc3)c(Cl)c2n1	4463	6
736015	actual	6.388	2.00043451177402	inhibitor	molregno	736015	Cc1cc(Oc2ncccc2[N+](=O)[O-])c3cc(Cl)ccc3n1	6329	3
762417	actual	5.132	2.00043451177402	inhibitor	molregno	762417	Clc1c(CSc2oc3ccccc3n2)nc4ccccn14	5303	29
1069112	predicted	3.04718670270108	6.67285356520002	enhancer	molregno	1069112	Clc1nnc(Nc2cc[nH]n2)c3cc4ccccc4cc13	7162	2
1336879	predicted	4.63749502176857	3.13937918663152	inhibitor	molregno	1336879	NC1=C(C(=O)c2ccc(Cl)cc2O1)c3ccccc3	8489	3
1336878	predicted	4.50299502176857	3.13937918663152	inhibitor	molregno	1336878	NC1=C(C(=O)c2cc(Cl)ccc2O1)c3ccccc3	8489	3
1336880	predicted	4.50299502176857	3.13937918663152	inhibitor	molregno	1336880	NC1=C(C(=O)c2ccccc2O1)c3ccc(Cl)cc3	8489	3
598785	predicted	4.73450539990705	2.47309159879233	inhibitor	molregno	598785	OC(=O)Cc1sc(nc1c2ccc(Cl)cc2)c3occc3	4211	2
188120	predicted	4.532	2.59351000345794	inhibitor	molregno	188120	OC(=O)Cc1nc(oc1c2ccsc2)c3cccc(Cl)c3	1795	2
188564	predicted	4.64120369805434	2.59351000345794	inhibitor	molregno	188564	OC(=O)Cc1nc(oc1c2ccsc2)c3ccc(Cl)cc3	1795	2
297405	predicted	4.48483642257529	3.64753514527013	inhibitor	molregno	297405	OC(=O)c1ccccc1\C=N\Oc2ccccc2C(F)(F)F	2326	2
232415	predicted	3.02594756908352	5.17007344905548	enhancer	molregno	232415	CN1N=C(S/C/1=N/S(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)S(=O)(=O)N	945	4
1961244	predicted	4.81629699476985	2.57450780290351	inhibitor	molregno	1961244	Fc1cccc(NC(=S)N\N=C\2/C(=O)Nc3c(I)cccc23)c1	10817	4
1961245	predicted	4.81629699476985	2.57450780290351	inhibitor	molregno	1961245	Fc1ccc(NC(=S)N\N=C\2/C(=O)Nc3c(I)cccc23)cc1	10817	4
1961233	predicted	4.81629699476985	2.57450780290351	inhibitor	molregno	1961233	Fc1ccccc1NC(=S)N\N=C\2/C(=O)Nc3c(I)cccc23	10817	4
429504	predicted	3.26621250376109	5.39515478029671	enhancer	molregno	429504	Fc1ccc2[nH]c3c(CC(=O)Nc4ccncc34)c2c1	103	5
772737	actual	5.698	2.00043451177402	inhibitor	molregno	772737	Fc1cccc(NC(=O)C#Cc2ccccc2)c1	1541	16
824686	predicted	4.45519065176656	2.57920954797648	inhibitor	molregno	824686	Fc1ccc(NC(=O)C#Cc2ccccc2)cc1	1490	11
1208929	predicted	3.05859741870335	5.31798691138662	enhancer	molregno	1208929	CC(=O)Nc1ccc2C(=O)c3cc(F)ccc3c2c1	7832	3
1315580	predicted	3	5.28036322483318	enhancer	molregno	1315580	CC(=O)Nc1ccc2c(c1)C(=O)c3cccc(F)c23	7832	4
273848	predicted	3.22061498832497	6.33360728758788	enhancer	molregno	273848	Ic1ccc(cc1)C(=O)Nc2nc(cs2)c3ccccn3	203	6
273814	predicted	3.24585209803111	6.07630502204068	enhancer	molregno	273814	Ic1ccc(cc1)C(=O)Nc2nc(ns2)c3ccccc3	203	4
1832058	predicted	3	5.23167535094187	enhancer	molregno	1832058	CN1C(=O)C=C2C3=C1C=CC(=O)N3c4ccccc24	4379	2
1961085	predicted	5.90109101796465	3.55773763101248	inhibitor	molregno	1961085	[O-][N+](=O)c1ccc(\C=C\c2ccccc2[N+]#[C-])cc1	10814	2
2090150	predicted	4.38294976231624	3.49733327903577	inhibitor	molregno	2090150	Cc1oc(\C=C\2/Sc3nc4ccccc4n3C2=O)cc1	4642	2
1463877	predicted	3.83000580367635	5.11971688198733	enhancer	drug	PICRASIDINE Q	COC1=C(O)c2nccc3c4ccccc4n(C1=O)c23	3590	4
2001056	predicted	4.48221968632008	3.13371158638231	inhibitor	molregno	2001056	OC(=O)c1cccc(c1)c2nc3ccc(O)c(C=O)c3[nH]2	11130	2
2001050	predicted	4.4765	3.13371158638231	inhibitor	molregno	2001050	OC(=O)c1ccc(cc1)c2nc3ccc(O)c(C=O)c3[nH]2	11130	2
1295354	predicted	4.34809635552584	3.24616554108215	inhibitor	molregno	1295354	Oc1ccc(cc1\N=C\c2sc3ccccc3c2O)[N+](=O)[O-]	4781	32
1613609	predicted	4.54839352677119	2.88057563198855	inhibitor	molregno	1613609	Nc1ccc2NC(=O)c3sc4ccccc4c3c2c1	3564	4
2093284	predicted	4.59980033481416	2.60636620309051	inhibitor	molregno	2093284	N#CSc1c([nH]c2ccccc12)c3ccccc3	5895	3
2093279	predicted	4.59980033481416	3.12109765364193	inhibitor	molregno	2093279	N#CSc1cn(c2ccccc2)c3ccccc13	11663	3
344814	predicted	4.42353554688292	2.26850947587129	inhibitor	molregno	344814	Oc1nc2cnccc2c(O)c1c3nc4ccccc4[nH]3	1902	6
1018047	actual	3	8.99995656838041	enhancer	molregno	1018047	[O-][N+](=O)c1cc(ccc1n2cnnc2)C(=O)c3ccccc3	6069	3
846955	predicted	4.33167426212178	2.8397382106601	inhibitor	molregno	846955	Oc1[nH]c2ccccc2c1N=Nc3nc4ccccc4s3	5814	16
648936	predicted	4.50947097934733	3.35404562302277	inhibitor	molregno	648936	Oc1cccc(\C=C\2/C(=O)Oc3ccc(O)cc23)c1	4432	2
647718	predicted	4.33009597934733	3.50528888110621	inhibitor	molregno	647718	Oc1ccc2OC(=O)\C(=C/c3ccccc3O)\c2c1	4432	2
2090496	predicted	4.3605	2.36177121778087	inhibitor	molregno	2090496	CC(=O)Oc1cccc2C=C(C(=O)Oc12)c3cccs3	11626	4
2090498	predicted	4.50795638372774	2.36177121778087	inhibitor	molregno	2090498	CC(=O)Oc1cccc2C=C(C(=O)Oc12)c3ccsc3	11626	4
390239	predicted	4.36809097525699	2.37999998699874	inhibitor	drug	RESOKAEMPFEROL	OC1=C(Oc2cc(O)ccc2C1=O)c3ccc(O)cc3	1072	24
373674	predicted	4.29998898062226	2.20418981942795	inhibitor	molregno	373674	Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2	1072	4
1924527	predicted	3.96560615680564	5.17049697758068	enhancer	molregno	1924527	Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(OS(=O)(=O)O)cc3	10732	2
1826091	predicted	3.09943076910265	5.04360639129668	enhancer	molregno	1826091	Fc1ccc(cc1Br)C2C3=C(COC3=O)NC4=C2S(=O)(=O)CC4	1439	5
902514	actual	3	5.21260809288144	enhancer	molregno	902514	Cc1ccc2cccc(NC(=O)c3oc(Br)cc3)c2n1	5105	8
456750	predicted	4.80325	3.15366685453681	inhibitor	molregno	456750	Brc1cccc(Nc2ncnc3cc4NCc4cc23)c1	3539	2
891306	predicted	4.3676921366413	3.13788928992438	inhibitor	molregno	891306	Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1	4926	29
927542	predicted	4.36812438660951	2.97452537014259	inhibitor	molregno	927542	Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccc(Br)cc23)c1	4926	20
228287	predicted	4.92309101796465	2.4990479217393	inhibitor	molregno	228287	[O-][S+](C=C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1	234	2
79584	predicted	4.42975385023821	2.43063748359231	inhibitor	molregno	79584	Cc1ccc(Cl)c(Nc2ccccc2c3oc(S)nn3)c1Cl	1098	4
133382	predicted	5.12075955114996	2.98477721869087	inhibitor	molregno	133382	NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc3cc(Cl)ccc3N	694	3
1789115	predicted	4.4208806623577	3.4774524908198	inhibitor	molregno	1789115	NC(=O)c1cc([nH]c1c2cc(Cl)ccc2Cl)c3ccnc(N)n3	4592	4
1286951	predicted	4.32952209277007	3.47969753396464	inhibitor	molregno	1286951	NC(=O)c1cc([nH]c1c2ccc(Cl)cc2Cl)c3ccnc(N)n3	4592	79
2074663	predicted	5.6685	3.65955745971219	inhibitor	molregno	2074663	Clc1ccc(cc1)C2SCC(=O)N2c3ccc(Cl)cc3	3739	3
683178	predicted	3.00571968632009	4.98172723974944	enhancer	molregno	683178	CCCc1cc(nc(n1)C#N)c2cc(ccc2Cl)C(F)(F)F	4470	5
2075002	predicted	5.6685	2.90207031685732	inhibitor	molregno	2075002	Fc1ccc(cc1)N2C(SCC2=O)c3ccc(Cl)cc3	3739	2
2075001	predicted	5.6685	3.28308969062372	inhibitor	molregno	2075001	Fc1ccc(cc1)C2SCC(=O)N2c3ccc(Cl)cc3	3739	3
823165	actual	5.088	2.00043451177402	inhibitor	molregno	823165	Clc1ccc(\C=C\c2ncc3ccccn23)cc1	5910	11
1609710	predicted	4.33604166666667	2.6470554634101	inhibitor	molregno	1609710	COc1cccc2C(=O)NC(=Nc12)c3ccc(Cl)cc3	4407	5
925720	predicted	4.35680087829591	3.80193827354872	inhibitor	molregno	925720	Oc1ccc(c(O)c1)c2[nH]ncc2c3ccc(Cl)cc3	5271	15
813439	actual	3	5.03476210625921	enhancer	molregno	813439	COC(=O)c1ccc(cc1)c2nc3cc(Cl)c(N)cc3s2	5308	19
408184	predicted	3.26493964323653	5.11712479764858	enhancer	molregno	408184	Clc1cccc(NC(=O)c2cccc3OCC(=O)Nc23)c1	3072	2
1000277	actual	3	8.99995656838041	enhancer	molregno	1000277	Clc1cccc(NC(=O)Nc2ccc3nccnc3c2)c1	87	19
969099	actual	3	8.99995656838041	enhancer	molregno	969099	Clc1ccccc1NC(=O)Nc2ccc3nccnc3c2	83	22
622343	predicted	4.32227511154714	2.57533254475817	inhibitor	molregno	622343	Cc1cc(C)[n+]([O-])c(Cl)c1c2noc(n2)c3cc(O)c(O)c(c3)[N+](=O)[O-]	4311	2
1323623	actual	6.098	2.00043451177402	inhibitor	molregno	1323623	Sc1nnc(c2occc2)n1\N=C\C(=C\c3ccccc3)\Cl	5341	28
1688107	actual	5.711	2.00043451177402	inhibitor	molregno	1688107	Sc1nnc(c2ccc(Cl)cc2)n1\N=C\C=C\c3occc3	4795	25
1688484	predicted	5.9045	2.12345286980221	inhibitor	molregno	1688484	Sc1nnc(c2ccccc2Cl)n1\N=C\C=C\c3occc3	4795	17
240359	predicted	4.42771529365335	2.43063748359231	inhibitor	molregno	240359	OC(=O)c1ccc2c(CCc3cc(Cl)ccc23)c1	1327	3
1428689	predicted	4.34465739610867	2.82695205190605	inhibitor	molregno	1428689	Cc1cc(O)c2C(=O)c3c(O)c(Cl)c(O)cc3Cc2c1	1986	2
108110	predicted	3.22018990509832	5.00810725630123	enhancer	molregno	108110	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)n3ccnc3	1861	9
78234	predicted	4.77365	2.50396003599855	inhibitor	molregno	78234	Fc1cccc(F)c1C2SCC(=O)N2c3ccccc3	285	2
1681422	predicted	4.7607445165601	2.92542415090569	inhibitor	molregno	1681422	OC(=O)c1ccc(N\N=C\c2ccc(cc2)C(F)(F)F)cc1.OS(=O)(=O)O	5315	24
189275	predicted	3.15302758166041	5.17625505442173	enhancer	molregno	189275	NC(=O)Cc1nc(oc1c2ccsc2)c3ccc(F)cc3	1795	2
853139	actual	6.162	2.00043451177402	inhibitor	molregno	853139	[O-][N+](=O)c1ccccc1C2SCC(=O)N2c3cccc(F)c3	285	3
785281	actual	5.469	2.00043451177402	inhibitor	molregno	785281	OC(=O)c1[nH]c2ccccc2c1NS(=O)(=O)c3ccc(F)cc3	5246	7
737372	predicted	4.55293934499714	2.78037870799417	inhibitor	molregno	737372	Nc1[nH]c(N=NC(=O)c2ccc(F)cc2)c3ccccc13	5880	14
1346441	predicted	3	6.54701619767306	enhancer	molregno	1346441	Ic1ccc(cc1)c2csc(N\N=C\c3ccncc3)n2	5160	7
1346439	predicted	3.02300066962833	6.54701619767306	enhancer	molregno	1346439	Ic1ccc(cc1)c2csc(N\N=C\c3cccnc3)n2	5160	7
1148822	predicted	3.28671684650197	5.11037724601693	enhancer	molregno	1148822	O=C1Cc2c([nH]c3ccncc23)c4ccccc4N1	103	12
1366677	predicted	4.67100756084812	3.19095787954259	inhibitor	molregno	1366677	Nc1cccc2[nH]c3c(cc(C(=O)O)c4cc[nH]c34)c12	7441	4
884085	actual	3	5.01737409606942	enhancer	molregno	884085	NC(=O)COc1ccc2c(C#N)c3ccccn3c2c1	4701	14
918273	actual	3	5.01737409606942	enhancer	molregno	918273	OC(=O)c1ccc(Nc2nc(cs2)c3cccnc3)cc1	5505	9
578110	predicted	3.22829891750305	5.27524123539747	enhancer	molregno	578110	CN1C(=O)\C(=N/c2ccc(cc2)[N+](=O)[O-])\c3ccccc13	4089	2
970976	predicted	3.02715812482148	5.65541518883678	enhancer	molregno	970976	[O-][N+](=O)c1oc(\C=C\C(=O)Nc2ccc(CC#N)cc2)cc1	4650	38
815056	actual	6.171	2.00043451177402	inhibitor	molregno	815056	Cc1oc(cc1)C(=O)Nc2nc(cs2)c3ccc(cc3)[N+](=O)[O-]	6308	7
2090689	predicted	4.51235184902717	2.8563287861663	inhibitor	molregno	2090689	COc1ccc(cc1)c2csc(NC(=O)c3oc(cc3)[N+](=O)[O-])n2	6308	3
1023196	actual	5.935	2.00043451177402	inhibitor	molregno	1023196	NS(=O)(=O)c1ccc(cc1)c2oc(C=C3C(=O)NC(=O)NC3=O)cc2	6778	16
1616885	predicted	3.26711162345477	5.49438937932535	enhancer	molregno	1616885	NS(=O)(=O)c1ccc(CN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-])cc1	9477	5
801095	actual	3	6.69019608002852	enhancer	molregno	801095	[O-][N+](=O)c1oc(cc1)C(=O)OCC(=O)N2CC(=O)Nc3ccccc23	6776	12
4027	predicted	3.05290739610867	5.59387416858249	enhancer	molregno	4027	OC(=O)CN(C(=O)c1cccc(c1)[N+](=O)[O-])c2ccc(cc2)[N+](=O)[O-]	2283	2
282546	predicted	3.02180301246103	5.08210086251247	enhancer	molregno	282546	[Na+].[O-]C(=O)C1=C(CS(=O)(=O)C2N1C(=O)/C/2=C/c3ccccn3)\C=C\[N+](=O)[O-]	1499	4
399403	predicted	4.38117464347437	2.93164480480154	inhibitor	molregno	399403	O=C1Nc2ccccc2C13NN=C(S3)c4ccccc4	3034	2
157455	actual	6.246	2.00043451177402	inhibitor	molregno	157455	Sc1nnc(c2ccccc2)c(n1)c3ccccc3	1522	6
481389	predicted	4.56192135362528	2.81249377579148	inhibitor	drug	ANNOMONTINE	Nc1nccc(n1)c2nccc3c4ccccc4[nH]c23	3717	2
531607	predicted	5.85446168162138	2.37755171877234	inhibitor	molregno	531607	N#Cc1ccc(C=NNc2nc3ccccc3[nH]2)cc1	3950	2
731138	predicted	5.20107200597404	3.82052528159942	inhibitor	molregno	731138	Sc1nnc(c2cc([nH]n2)c3occc3)n1c4ccccc4	5423	10
385684	predicted	3.70840739610867	6.98224878938933	enhancer	molregno	385684	N#Cc1cnn2c(Nc3ccccc3)nc(Nc4ncc[nH]4)nc12	2924	2
991754	predicted	4.37267103713883	3.53272859346076	inhibitor	molregno	991754	Nc1cccc(c1)C2=Cc3ccccc3OC2=O	4432	11
591759	predicted	4.869	3.4277462448348	inhibitor	molregno	591759	Oc1ccc(O)c2c1Cc3c2[nH]c4ccccc34	226	7
404441	predicted	4.3519837453751	2.92352594771716	inhibitor	molregno	404441	Oc1ccc(cc1)c2cnc3cc(O)ccc3c2	3020	2
1009346	actual	3	8.99995656838041	enhancer	molregno	1009346	O=C(C1Cc2ccccc2C1=O)c3cccnc3	5574	16
983836	predicted	5.3325	2.73949722362568	inhibitor	molregno	983836	OC(=O)c1[nH]c2ccccc2c1c3ccccc3	5270	4
1563165	predicted	4.59970638372774	4.09523343592374	inhibitor	molregno	1563165	Nc1ccc(cc1)C2=CC(=O)c3c(O)cccc3O2	230	2
892111	actual	4.286	2.00043451177402	inhibitor	molregno	892111	OC(=O)c1ccc(CSc2oc3ccccc3n2)cc1	5734	10
158378	predicted	4.70175	3.21804035994563	inhibitor	molregno	158378	NC(C(=O)O)c1cccc2C(=O)c3ccccc3Oc12	490	2
942424	predicted	6.239	2.00043451177402	inhibitor	molregno	942424	O=C1OC(Nc2ccc3OCOc3c2)c4ccccc14	4849	29
1996889	predicted	4.58406239357064	3.41076635387464	inhibitor	molregno	1996889	Oc1ccc(cc1O)c2oc(nc2)c3ccc(O)c(O)c3	11131	2
1026792	actual	3	8.99995656838041	enhancer	molregno	1026792	O=C(Cc1ccccc1)c2nc3ccccc3s2	5953	20
1070157	predicted	3.27376105617876	5.17811060124102	enhancer	molregno	1070157	Oc1c(Br)cc(CCc2ccc(OC(F)F)cc2)cc1Br	7165	2
774722	actual	3	5.60205999132796	enhancer	molregno	774722	Brc1ccc(NC(=O)CC(=O)Nc2ccc(Br)cc2)cc1	5967	3
1683419	actual	5.204	2.00043451177402	inhibitor	molregno	1683419	COc1ccc(Br)cc1\C=N\Nc2ccc(Cl)c(c2)C(=O)O	4720	12
177475	predicted	3	5.3563353715844	enhancer	molregno	177475	CC1=C(C#N)C(C2=C(CCS2(=O)=O)N1)c3ccc(F)c(Br)c3	1035	5
1797083	predicted	4.62875	3.10549136414441	inhibitor	molregno	1797083	OCc1cc2cc(NC(=O)c3ccccc3Br)cnc2[nH]1	9840	2
930417	predicted	4.60636335807113	3.24799647863472	inhibitor	molregno	930417	Cc1cc(O)nc(SCC(=O)Nc2ccc(Br)cc2)c1C#N	4873	18
373921	predicted	4.3967085178544	3.29027143261586	inhibitor	molregno	373921	Cc1ccc(Nc2nnc(s2)c3ccc(Br)cc3)cc1	2854	3
273585	predicted	4.46949823928195	3.13138847456873	inhibitor	molregno	273585	OC(=O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1	730	3
210902	predicted	4.7145	3.05119108100774	inhibitor	molregno	210902	OC(=O)CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1	730	2
359293	predicted	3.21786614386681	5.23626003161055	enhancer	molregno	359293	COC(=O)Nc1ccc(cc1)c2sc(C(=O)O)c(OCC(=O)O)c2Br	2747	2
2075000	predicted	5.89671245607028	3.64503370258875	inhibitor	molregno	2075000	Brc1ccc(cc1)N2C(SCC2=O)c3ccccc3	3739	2
2074659	predicted	5.89671245607028	3.64691924505187	inhibitor	molregno	2074659	Brc1ccc(cc1)C2SCC(=O)N2c3ccccc3	3739	3
1250220	predicted	4.39034941235771	3.24062199559624	inhibitor	molregno	1250220	Br.Clc1cc(c(Cl)s1)c2nc3ccccn3c2\C=N\NC4=NCCN4	7917	2
256234	predicted	3	5.37618102106075	enhancer	molregno	256234	Cc1nc2c(NCc3c(Cl)cccc3Cl)cccn2c1Cl	387	2
2093273	predicted	4.37200033481416	2.83675317738444	inhibitor	molregno	2093273	Cn1c(cc2ccccc12)c3ccc(Cl)cc3	11664	2
617297	predicted	3	5.07425813150039	enhancer	molregno	617297	Cc1cccn2ncc(C(=O)Nc3ccccc3Cl)c12	4288	2
617384	predicted	3	5.10384442223504	enhancer	molregno	617384	Cc1ccc2c(cnn2c1)C(=O)Nc3ccccc3Cl	4288	2
1954524	predicted	4.538	3.40212706103872	inhibitor	molregno	1954524	Cc1[nH]c(\C=C\2/C(=O)Nc3ncc(Cl)cc23)c(C)c1C(=O)O	7496	2
470917	predicted	3.06898032837266	5.16203462584346	enhancer	molregno	470917	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3cccc(Cl)c3	3500	2
626346	predicted	3.00326839218291	5.12311782316353	enhancer	molregno	626346	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(Cl)cc3	3500	5
242783	predicted	4.32716808333535	2.4140824986012	inhibitor	molregno	242783	C[S+]([O-])c1sc(cc1c2nc(cs2)c3ccc(Cl)cc3)C(=N)N	260	2
213928	predicted	4.50160521863157	2.45326815052694	inhibitor	molregno	213928	Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nnc3c4c(C)csc4ncn23	1619	2
2074664	predicted	4.37200033481416	3.88838762255999	inhibitor	molregno	2074664	Oc1ccc(cc1)C2SCC(=O)N2c3ccc(Cl)cc3	3739	3
1778545	predicted	3.05606492104219	5.41878930426321	enhancer	molregno	1778545	Oc1cc(Cl)ccc1N2C(SCC2=O)c3ccccc3	285	2
2074655	predicted	4.47109124390507	2.55311580372859	inhibitor	molregno	2074655	Clc1ccc(cc1)N2C(SCC2=O)c3ccccc3	3739	4
2074657	predicted	7.00275	2.55311580372859	inhibitor	molregno	2074657	Clc1ccc(cc1)C2SCC(=O)N2c3ccccc3	3739	3
1349750	predicted	4.83315647598265	2.68077549884953	inhibitor	molregno	1349750	COc1ccc(C(=O)O)c(Nc2cccc(c2)C(F)(F)F)c1	608	3
30318	predicted	4.70008201953293	2.84754097153555	inhibitor	molregno	30318	COc1ccc(Nc2ccccc2C(=O)O)cc1C(F)(F)F	608	2
1988850	predicted	4.40146245607028	2.00043451177402	inhibitor	molregno	1988850	ONC(=O)c1cnc(NC2(CC2)c3cc(ccc3F)C(F)(F)F)nc1	11237	5
1988861	predicted	4.40146245607028	2.00043451177402	inhibitor	molregno	1988861	ONC(=O)c1cnc(NC2(CC2)c3ccc(c(F)c3)C(F)(F)F)nc1	11237	5
155242	predicted	4.3999363529945	2.46947965669559	inhibitor	molregno	155242	NS(=O)(=O)c1ccc(CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1	1856	4
823915	predicted	4.352	2.17209423823946	inhibitor	molregno	823915	Fc1ccccc1c2nnc(S)n2Cc3ccccc3	5360	11
710585	predicted	3.06221757489026	5.1561091428633	enhancer	molregno	710585	NC(=O)c1cc([nH]c1c2ccccc2)c3nc(N)ncc3F	4592	5
772568	actual	3	5.14017870316504	enhancer	molregno	772568	Oc1ccc(cc1)N2C(SCC2=O)c3cccc(F)c3	3739	4
1080367	actual	5.912	2.00043451177402	inhibitor	molregno	1080367	Fc1cccc(c1)C2SCC(=O)N2c3ccccc3	3739	1
2074656	predicted	6.47409090909091	3.08668181925946	inhibitor	molregno	2074656	Fc1ccc(cc1)N2C(SCC2=O)c3ccccc3	3739	3
2074658	predicted	8.337	3.08668181925946	inhibitor	molregno	2074658	Fc1ccc(cc1)C2SCC(=O)N2c3ccccc3	3739	3
914168	predicted	4.44616666666667	3.113151070745	inhibitor	molregno	914168	Fc1ccccc1C2SCC(=O)N2c3ccccc3	285	3
1752548	predicted	3.29441061402689	5.08247499348939	enhancer	molregno	1752548	NC(Cc1cc(I)c(Oc2cccc(I)c2)c(I)c1)C(=O)O	1602	2
1561917	predicted	4.87176763396357	3.66608287992585	inhibitor	molregno	1561917	Nc1ccc(\C=C\c2nc3ccc(I)cc3[nH]2)cc1	3047	3
1346435	predicted	3.23191696831347	6.61083667125089	enhancer	molregno	1346435	C\C(=N/Nc1nc(cs1)c2ccc(I)cc2)\c3occc3	8528	7
1759653	predicted	4.35143483946889	2.84118343518071	inhibitor	molregno	1759653	Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2	4407	6
686374	predicted	4.31175	3.40893499789135	inhibitor	molregno	686374	Cc1cccc(NC(=O)c2ccc(cc2)C#N)c1	4486	2
727892	predicted	3.19073873073878	5.27211237083558	enhancer	molregno	727892	Cc1cccc(c1)c2oc(nn2)c3ccccc3	5688	15
2080793	predicted	4.4575	2.00043451177402	inhibitor	molregno	2080793	O=C(Nc1ccccc1)c2c[nH]c3ccccc23	5952	2
953707	actual	6.498	2.00043451177402	inhibitor	molregno	953707	O=C1NC(C(=N1)c2ccccc2)c3ccccc3	5399	13
950895	predicted	4.8785	3.72946288532623	inhibitor	molregno	950895	Oc1nc(c2ccccc2)c([nH]1)c3ccccc3	5242	8
2094891	predicted	4.52994586111313	2.26481830189334	inhibitor	molregno	2094891	Cc1ccc(cc1)C2=Nc3c(O)cccc3C(=O)N2	4407	5
987754	actual	3	5.15806815492241	enhancer	molregno	987754	O=C(Nc1ccccc1)Oc2ccc(CC#N)cc2	5949	5
1270099	predicted	4.73175	3.14898847363037	inhibitor	molregno	1270099	O\N=C\c1c([nH]c2ccccc12)c3ccc(O)cc3	7973	2
360243	actual	5.359	2.00043451177402	inhibitor	molregno	360243	O=C1CC(=O)N(N1c2ccccc2)c3ccccc3	2762	5
559586	predicted	4.85587815077426	2.40527307340261	inhibitor	molregno	559586	Oc1ccc(cc1)c2csc(Nc3cccc(O)c3)n2	3667	2
2092365	predicted	5.13775	2.71676028751267	inhibitor	molregno	2092365	COc1ccc(cc1)c2oc(cc2)C(=O)n3cccn3	11667	3
2077706	predicted	5.04063492869487	2.91249347897183	inhibitor	molregno	2077706	Cc1cc(C)n2C(=O)C(=Cc12)c3ccccc3[N+](=O)[O-]	11490	2
186577	predicted	4.32502305389396	2.3372408951858	inhibitor	molregno	186577	Nc1ccc(cc1)C2=CC(=O)c3cc(O)cc(N)c3O2	230	2
241136	predicted	4.887	3.41731736240457	inhibitor	molregno	241136	Oc1ccc2[nH]c(cc2c1)C(=O)Nc3ccccc3O	1813	2
392529	predicted	3.13628878499787	5.97853540303234	enhancer	molregno	392529	[O-][N+](=O)c1ccc2oc(CCc3ccccc3)nc2c1	2973	2
1530866	predicted	4.53493937264017	3.60181831881301	inhibitor	molregno	1530866	COc1cccc(c1)c2ccc3c(N)c(sc3n2)C(=O)O	4067	2
1681681	predicted	4.53773186841054	3.46122786279705	inhibitor	molregno	1681681	Oc1ccc(cc1)\N=C\2/SCC(=O)N2c3ccc(O)cc3	5724	5
916875	actual	3	5.12240640009291	enhancer	molregno	916875	COc1ccc2OC(=O)C(=Cc2c1)C(=O)n3ccc(C)n3	5523	6
968047	actual	4.836	2.00043451177402	inhibitor	molregno	968047	COc1ccc(cc1)S(=O)(=O)NC2=NC(=O)\C(=C\c3occc3)\S2	4905	21
1743054	predicted	3.79845	5.01742914013855	enhancer	molregno	1743054	CC(=O)Nc1cccc(c1)c2c[n+]3ccccc3s2.[O-]Cl(=O)(=O)=O	9653	2
2093897	predicted	4.53856808333535	3.29260724827236	inhibitor	molregno	2093897	COc1cccc(c1)C2=Nc3ccccc3C(=S)N2	11650	8
136266	predicted	4.66604512763628	3.77761915050683	inhibitor	molregno	136266	O=C1N2CCSC2(c3ccccc3)c4cnccc14	1119	2
769173	actual	6.137	2.00043451177402	inhibitor	molregno	769173	NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1	5734	9
726863	actual	3	4.98262590393058	enhancer	molregno	726863	O=C(Cc1ccccc1)Nc2nc(cs2)c3cccs3	2893	14
1784422	predicted	4.47323644179783	2.44754544169653	inhibitor	molregno	1784422	N(\N=C/c1ccncc1)c2ccc(cc2)c3ocnc3	9877	4
1005352	predicted	5.765	2.00043451177402	inhibitor	molregno	1005352	Cc1nc2cc(ccc2[nH]1)c3oc4ccc(N)cc4n3	1407	21
399342	predicted	4.21335130830268	5.3434688121066	enhancer	molregno	399342	Nc1ccccc1NC(=O)c2ccc3nccnc3c2	3049	14
968043	predicted	4.42104561263771	2.65364168181381	inhibitor	molregno	968043	Nc1[nH]c(N=NC(=O)c2ccccc2)c3ccccc13	5880	13
340082	predicted	3.9865707291347	5.00683418895751	both	molregno	340082	Oc1nc2ccccc2n1Cc3nc4ccccc4[nH]3	2615	2
933392	actual	5.628	2.00043451177402	inhibitor	molregno	933392	Cc1cccc(c1)C(=O)Nc2oc(nn2)c3ccncc3	5186	13
585768	predicted	5.13379724424851	2.38825883188055	inhibitor	molregno	585768	C1Oc2ccc(C=NNc3nc4ccccc4[nH]3)cc2O1	3917	2
1684710	predicted	5.19556762093908	2.52990147058479	inhibitor	molregno	1684710	C1Oc2ccc(\C=N\Nc3nc4ccccc4[nH]3)cc2O1	3917	20
750043	actual	6.902	2.00043451177402	inhibitor	molregno	750043	Nc1c(cnn1c2cccc(c2)[N+](=O)[O-])c3ccccc3	5965	18
1113901	actual	6.06	2.00043451177402	inhibitor	molregno	1113901	O=C(CC#N)Nc1ccc(cc1)C(=O)Nc2cccnc2	4854	2
1079326	predicted	4.77033732173718	3.45194313508986	inhibitor	molregno	1079326	O=C(NNC(=O)c1[nH]nc2ccccc12)c3ccccc3	7349	4
954630	actual	3	5.95424250943933	enhancer	molregno	954630	Nc1cc(N)cc(c1)C(=O)Nc2ccc3C(=O)NC(=O)c3c2	7260	5
1478857	predicted	4.33425	3.16347041901265	inhibitor	molregno	1478857	[O-][N+](=O)c1ccc(cc1)C2=NN(CNc3ccccc3)C(=S)O2	8941	2
438122	predicted	4.65934533780569	3.82895244852194	inhibitor	molregno	438122	[O-][N+](=O)c1ccc(\C=C\C(=O)NNC(=O)c2ccncc2)cc1	3189	2
975498	predicted	4.54	3.31074520466346	inhibitor	molregno	975498	[O-][N+](=O)c1ccccc1\C=C\C(=O)NNC(=O)c2ccncc2	3189	4
79869	predicted	4.02926262236269	5.02880112007643	enhancer	molregno	79869	Nc1cc(NS(=O)(=O)c2ccccc2)c(c3cccnc13)[N+](=O)[O-]	1323	2
523336	predicted	3.10732956478916	5.125778522481	enhancer	molregno	523336	NC(=N)NS(=O)(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O	3441	3
79521	predicted	4.25017853008667	5.02081007094537	both	molregno	79521	Nc1ccc(cc1)S(=O)(=O)c2cc(N)c3ncccc3c2[N+](=O)[O-]	1311	3
1700220	actual	5.681	2.00043451177402	inhibitor	molregno	1700220	Sc1nncn1\N=C\c2cccc(Oc3ccccc3)c2	5758	14
647745	predicted	4.4805	3.85342992691258	inhibitor	molregno	647745	Nc1ccc(cc1)c2cn3c(cnc3cn2)c4cn[nH]c4	4437	2
1266510	predicted	4.33246245607027	2.98699990963442	inhibitor	molregno	1266510	Nc1ncc(cn1)c2cncc(NS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])c2	1648	4
590226	predicted	4.62208201953293	3.83806694083199	inhibitor	molregno	590226	Nc1nccc(Nc2cc(c3ccsc3)c4[nH]ncc4c2)n1	4183	2
590215	predicted	4.84101790435093	3.54585037854679	inhibitor	molregno	590215	Nc1nccc(Nc2ccc3[nH]nc(c4ccsc4)c3c2)n1	4184	2
733881	predicted	5.0734853782001	2.59309433734366	inhibitor	molregno	733881	Sc1nnc(Cn2nnc3ccccc23)n1c4ccccc4	5159	7
64881	predicted	4.32057762960432	3.67874702205873	inhibitor	molregno	64881	CC1=CC(=O)N(Nc2nc(ncc2c3nnn(C)n3)c4cccs4)C1=O	1698	6
2080785	predicted	4.46900033481416	2.90336419972898	inhibitor	molregno	2080785	Cc1ccc2oc(cc2c1)c3ccc(O)cc3	2387	2
2080786	predicted	4.46900033481416	3.28782569966715	inhibitor	molregno	2080786	Cc1cccc2cc(oc12)c3ccc(O)cc3	2387	2
1274687	predicted	4.31368218951767	3.85251663720491	inhibitor	molregno	1274687	Cc1cc(O)c2cc3c(O)c(O)ccc3cc2c1	1070	30
2093038	predicted	4.61467562783354	3.03202149977172	inhibitor	molregno	2093038	Oc1cccc(\C=C\C(=O)c2ccccc2O)c1	11657	2
138323	predicted	4.483	2.58569054701041	inhibitor	molregno	138323	OC(=O)[C@@H](S)Cc1ccc2oc3ccccc3c2c1	1721	2
138432	predicted	4.483	2.76995680306547	inhibitor	molregno	138432	OC(=O)[C@H](S)Cc1ccc2oc3ccccc3c2c1	1721	3
420525	predicted	4.42045532420874	2.62854246987901	inhibitor	drug	FIMBRIOL B	COc1c(O)c(O)cc2ccc3cccc(O)c3c12	3153	2
1472333	predicted	4.82783142734336	2.00043451177402	inhibitor	drug	NARINGENIN HYDRATE	O.Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2	1306	2
615028	predicted	4.3422504052889	2.00043451177402	inhibitor	molregno	615028	Oc1cccc(\C=C\C(=O)c2ccc(O)c(O)c2O)c1	1986	2
1441291	predicted	4.62041655787625	2.3666757067846	inhibitor	molregno	1441291	Oc1ccc(C(=O)\C=C\c2cc(O)ccc2O)c(O)c1	1986	3
1791729	predicted	4.62041655787625	4.3400191208181	inhibitor	molregno	1791729	Oc1cc(O)c(cc1O)C(=O)\C=C\c2ccccc2O	1986	2
42646	predicted	4.74802532167367	2.28194990790115	inhibitor	molregno	42646	Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2	1306	16
5170	predicted	4.74802532167367	2.37342124399613	inhibitor	drug	NARINGENIN	Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2	1306	59
504090	predicted	4.35740297384965	2.18220335376205	inhibitor	drug	STEPPOGENIN	Oc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)c(O)c1	1306	4
445310	predicted	4.60790431723687	2.25141708518113	inhibitor	drug	MAESOPSIN	Oc1ccc(CC2(O)Oc3cc(O)cc(O)c3C2=O)cc1	3163	2
1207452	predicted	3.01453534164069	5.12177616689601	enhancer	molregno	1207452	CN1C(=O)N(C)C2=C(C(CC(=O)N2)c3cc(Br)ccc3F)C1=O	3809	3
50382	predicted	3.23223579985672	5.94464644379782	enhancer	molregno	50382	Fc1ccc(cc1Br)C2C3C(CSCC3=O)Nc4ccnn24	573	5
1683591	predicted	5.24085869565217	2.18257143467268	inhibitor	molregno	1683591	COc1ccc(Br)cc1\C=N\Nc2cccc(c2)C(=O)O	4720	15
1679944	actual	6.077	2.00043451177402	inhibitor	molregno	1679944	COc1ccc(\C=N\Nc2ccc(cc2)C(=O)O)cc1Br	5345	28
144369	predicted	4.36673346877386	2.84924120876249	inhibitor	molregno	144369	COc1ccccc1c2ccsc2S(=O)(=O)Nc3onc(C)c3Br	1803	3
144324	predicted	4.36673346877386	2.84924120876249	inhibitor	molregno	144324	COc1cccc(c1)c2ccsc2S(=O)(=O)Nc3onc(C)c3Br	1803	3
144322	predicted	4.36673346877386	3.33860207620488	inhibitor	molregno	144322	COc1ccc(cc1)c2ccsc2S(=O)(=O)Nc3onc(C)c3Br	1803	3
580852	predicted	5.199	3.31453089330204	inhibitor	molregno	580852	Cc1ncn2c1Cn3cc(CO)nc3c4cc(Br)ccc24	4071	4
497744	predicted	5.03213235294118	2.50410370776583	inhibitor	molregno	497744	NNC(=O)c1[nH]c2ccc(cc2c1c3ccccc3Br)S(=O)(=O)N	3564	14
497745	predicted	5.03213235294118	3.16431767000388	inhibitor	molregno	497745	NNC(=O)c1[nH]c2ccc(cc2c1c3cccc(Br)c3)S(=O)(=O)N	3564	14
497746	predicted	5.004375	3.13633604800434	inhibitor	molregno	497746	NNC(=O)c1[nH]c2ccc(cc2c1c3ccc(Br)cc3)S(=O)(=O)N	3564	14
825394	actual	3	5.62973141792582	enhancer	molregno	825394	COc1c(Br)c2ccccc2cc1C(=O)NC(=S)Nc3nnn(C)n3	4536	3
2041089	predicted	3.31855920476901	5.24620167100275	enhancer	molregno	2041089	CCOc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1	11300	3
520898	predicted	4.460767255342	2.7450504098599	inhibitor	molregno	520898	Cc1c(Cl)c(ccc1\N=C\2/O[C@@H]([C@@H]3[C@H](O)CCN23)C(F)(F)F)C#N	3693	2
520899	predicted	4.460767255342	2.7450504098599	inhibitor	molregno	520899	Cc1c(Cl)c(ccc1\N=C\2/O[C@H]([C@@H]3[C@H](O)CCN23)C(F)(F)F)C#N	3693	2
520897	predicted	4.460767255342	2.7450504098599	inhibitor	molregno	520897	Cc1c(Cl)c(ccc1\N=C\2/O[C@@H]([C@@H]3[C@@H](O)CCN23)C(F)(F)F)C#N	3693	2
427675	predicted	3.21342528046939	5.07934223629227	enhancer	molregno	427675	C[C@H](NC(=O)c1ccc(C#N)n1C)c2c(F)cccc2Cl	3310	2
746400	actual	3	6.12338490853968	enhancer	molregno	746400	Clc1ccc(OCCn2ccnc2)c3ccccc13	1245	7
733245	actual	4.743	2.00043451177402	inhibitor	molregno	733245	Clc1cccc(CSC2=NCCN2C(=O)c3occc3)c1	4845	3
853703	actual	6.387	2.00043451177402	inhibitor	molregno	853703	Clc1ccccc1CSC2=NCCN2C(=O)c3occc3	4845	5
343451	predicted	3.3093410518286	5.32852678608538	enhancer	molregno	343451	COc1cc(O)c2C(=O)c3cc(N)c(Cl)cc3N(C)c2c1	2643	4
1687663	actual	3	5.21260809288144	enhancer	molregno	1687663	COc1ccc(NC(=O)O\N=C\c2ccccc2Cl)cc1	4774	8
727659	actual	3	6.69019608002852	enhancer	molregno	727659	CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)c(c2)C(=O)O)cc1	6808	2
796167	predicted	5.09760453570879	3.04470593729188	inhibitor	molregno	796167	Cc1ccc(cc1Cl)N2C(SCC2=O)c3ccccn3	3739	6
2095469	predicted	4.46900033481416	2.57100950437698	inhibitor	molregno	2095469	Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1	11679	3
941932	predicted	3	5.28806501849961	enhancer	molregno	941932	Clc1cccc(NC(=O)N2CCSc3ccccc23)c1	5089	3
734664	actual	3	5.28806501849961	enhancer	molregno	734664	Clc1ccc(NC(=O)N2CCSc3ccccc23)cc1	5089	6
1784730	predicted	4.34328306915638	2.82808807397345	inhibitor	molregno	1784730	CNC(=O)Nc1nc2cc(Oc3cccc(Cl)c3)ccc2[nH]1	4805	7
1784731	predicted	4.30728451878593	2.79083088317517	inhibitor	molregno	1784731	CNC(=O)Nc1nc2cc(Oc3ccc(Cl)cc3)ccc2[nH]1	4805	3
497664	predicted	4.47228947368421	3.10236599669048	inhibitor	molregno	497664	NNC(=O)c1[nH]c2ccc(cc2c1c3ccccc3Cl)S(=O)(=O)N	3564	14
497742	predicted	4.52488235294118	3.36635554012805	inhibitor	molregno	497742	NNC(=O)c1[nH]c2ccc(cc2c1c3cccc(Cl)c3)S(=O)(=O)N	3564	14
497743	predicted	4.52488235294118	3.36635554012805	inhibitor	molregno	497743	NNC(=O)c1[nH]c2ccc(cc2c1c3ccc(Cl)cc3)S(=O)(=O)N	3564	14
1079524	actual	5.819	2.00043451177402	inhibitor	molregno	1079524	Cc1cc(O)c(Sc2nc[nH]n2)cc1NS(=O)(=O)c3ccc(Cl)cc3	6362	2
742812	predicted	4.55042780275116	2.1198657015574	inhibitor	molregno	742812	CCSc1ncc(Cl)c(n1)C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C	6230	3
255045	predicted	3	5.25331486539266	enhancer	molregno	255045	[O-][n+]1nc2c(cnn2c3cc(Cl)ccc13)C(=O)OCC4CCOC4	1510	17
225615	predicted	4.32293937825116	3.88249999624542	inhibitor	molregno	225615	CN=NNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	36	4
1289617	actual	6.962	2.00043451177402	inhibitor	molregno	1289617	Cc1cc([nH]n1)c2nnc(S)n2\N=C\C(=C\c3ccccc3)\Cl	4351	29
389181	predicted	4.12813216411963	5.34679748693086	both	molregno	389181	CNC(=O)Nc1ccc(cc1)c2ccc(cc2)C(F)(F)F	2949	2
1270410	predicted	4.32816934211061	2.54730472308496	inhibitor	molregno	1270410	CC\C(=C(/C#N)\C(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)c(c1)C(=O)OC)\O	7990	2
418690	predicted	4.64878063169585	3.01537348989056	inhibitor	molregno	418690	Cc1cc2N=C(N)NC(=O)c2n1Cc3ccc(OC(F)(F)F)cc3	3154	4
813347	actual	6.714	2.00043451177402	inhibitor	molregno	813347	Cc1ccc(cc1F)N2C(SCC2=O)c3cccnc3	3739	5
984065	predicted	4.79553875184853	3.98579436027796	inhibitor	molregno	984065	Fc1ccccc1OCCn2c(S)nc3ccccc23	5889	11
160953	predicted	4.38038912868616	2.98218809450439	inhibitor	molregno	160953	NC(=O)N1CCc2nc(O)n3nc(nc3c2C1)c4ccccc4F	1980	17
1837526	predicted	4.35521968632008	3.60824430726488	inhibitor	molregno	1837526	Cc1cc(C(=O)COc2ccc(F)cc2)c(O)cc1O	9905	2
845864	actual	3	8.99995656838041	enhancer	molregno	845864	CC(=O)Nc1ccc2nc(cn2c1)c3ccccc3	5307	20
1682141	predicted	5.275	2.00043451177402	inhibitor	molregno	1682141	Cc1oc(\C=N\Nc2ccc3ccccc3n2)cc1	5589	23
427735	predicted	3.12484941235771	5.42342036745658	enhancer	molregno	427735	C1Cc2c(cccc2c3occn3)C1c4ncc[nH]4	3297	5
479222	predicted	3.03527159740578	5.37814757771919	enhancer	molregno	479222	C1[C@@H](Cn2ccnc12)c3ccccc3c4occn4	3788	5
479221	predicted	3.03527159740578	5.37814757771919	enhancer	molregno	479221	C1[C@H](Cn2ccnc12)c3ccccc3c4occn4	3788	5
390143	predicted	3.1881265008455	5.39937694726603	enhancer	molregno	390143	CC(=O)Nc1ccc2cc3ccc(N)cc3nc2c1	2955	2
1463047	predicted	4.38749901707924	3.80051154060704	inhibitor	molregno	1463047	CCOC(=O)c1cccc2nc3cc(N)ccc3nc12	4373	5
1463051	predicted	4.48392365991179	3.80051154060704	inhibitor	molregno	1463051	CCOC(=O)c1cccc2nc3ccc(N)cc3nc12	4373	6
218554	predicted	4.49039074133087	2.99548324823657	inhibitor	molregno	218554	COc1cccc(c1)c2nc3c(cccc3[nH]2)C(=O)N	1204	2
1688526	predicted	5.03008098879843	3.16792436916306	inhibitor	molregno	1688526	COc1cccc(\C=N\c2nc3ccccc3[nH]2)c1O	6082	6
217722	predicted	4.40746968632009	3.25253755756779	inhibitor	molregno	217722	NC(=O)c1cccc2[nH]c(nc12)c3ccc(CO)cc3	1204	2
218061	predicted	4.54390509338005	3.25253755756779	inhibitor	molregno	218061	NC(=O)c1cccc2[nH]c(nc12)c3cccc(CO)c3	1204	2
217600	predicted	4.40746968632009	3.25253755756779	inhibitor	molregno	217600	NC(=O)c1cccc2[nH]c(nc12)c3ccccc3CO	1204	2
186578	predicted	4.80209101796465	2.76744386700409	inhibitor	molregno	186578	Nc1ccc(cc1)C2=CC(=O)c3cc(N)cc(N)c3O2	230	2
531461	actual	3	5.05217801166507	enhancer	molregno	531461	O=C(COc1ccccc1)Nn2cnc3ccccc23	3924	8
824389	actual	6.54	2.00043451177402	inhibitor	molregno	824389	Cc1ccc(Nc2nc(cs2)c3ccc(O)cc3O)nc1	3053	29
987055	predicted	5.72927520412588	2.00492978328846	inhibitor	molregno	987055	Cc1cccc(Nc2nc(cs2)c3ccc(O)cc3O)n1	3053	23
399759	predicted	6.4761121250542	2.00594121937921	inhibitor	molregno	399759	Cc1ccnc(Nc2nc(cs2)c3ccc(O)cc3O)c1	3053	22
1965352	predicted	3.01112237391643	5.12492941659859	enhancer	molregno	1965352	O=C(CN1Sc2ccccc2C1=O)NCc3ccccn3	10839	4
856000	actual	3	5.26884531229258	enhancer	molregno	856000	O=C(CCSc1ccccc1)Nc2oc(nn2)c3cccs3	5547	5
964264	actual	5.181	2.00043451177402	inhibitor	molregno	964264	CN1Cc2cc(cnc2NC1=O)C(=O)c3ccccc3O	7018	6
709143	predicted	4.33425	3.17699889694598	inhibitor	molregno	709143	CCc1ccc(Nc2oc3ccc(cc3n2)[N+](=O)[O-])cc1	3690	2
1679163	actual	5.587	2.00043451177402	inhibitor	molregno	1679163	COc1ccc(\C=N\Nc2oc3ccccc3n2)cc1O	3917	23
1424375	predicted	4.6714829612694	3.75583386551831	inhibitor	molregno	1424375	COc1c2cc(ccc2nn1Cc3ccccc3)[N+](=O)[O-]	8756	2
554335	predicted	4.54641866086859	2.85345150982795	inhibitor	molregno	554335	NS(=O)(=O)c1cccc(Nc2nc(cs2)c3ccc(O)cc3)c1	3667	2
405199	predicted	5.506	2.00043451177402	inhibitor	molregno	405199	NS(=O)(=O)c1ccc(Nc2nc(cs2)c3ccc(O)cc3O)cc1	3053	20
1211483	actual	3	5	enhancer	molregno	1211483	COc1ccc(cc1S(=O)(=O)Nc2ccc3c[nH]nc3c2)C(=O)O	7845	3
1164085	predicted	3	5.02739674038617	enhancer	molregno	1164085	[O-][N+](=O)c1ccccc1OS(=O)(=O)c2ccc(cc2)N3CCNC3=O	7550	4
136121	predicted	4.60504512763628	3.80644084814794	inhibitor	molregno	136121	Cc1cccc(n1)C23SCCN2C(=O)c4cccnc34	1119	2
136120	predicted	4.50398089715148	3.79894395480278	inhibitor	molregno	136120	Cc1ccnc(c1)C23SCCN2C(=O)c4cccnc34	1119	3
1013095	predicted	4.88825995999942	3.0541790984065	inhibitor	molregno	1013095	Cc1cc(O)nc(SCc2cccc3cccnc23)n1	1692	5
2092885	predicted	5.0232	3.33862793416628	inhibitor	molregno	2092885	CN(c1ccc(O)cc1)c2nc(cs2)c3ccccn3	6628	4
873937	actual	5.416	2.00043451177402	inhibitor	molregno	873937	CN(c1ccc(O)cc1)c2nc(cs2)c3cccnc3	6628	11
934393	actual	7.238	2.00043451177402	inhibitor	molregno	934393	COc1ccccc1c2nnc(S)n2c3ccccc3	5104	20
578859	predicted	4.01359101796465	5.3058335487298	enhancer	molregno	578859	Cc1cc(c2ccccc2)c3c(N)c(sc3n1)C(=O)N	4067	2
1821026	predicted	4.4885	2.49338312694408	inhibitor	molregno	1821026	CC(=O)Nc1nc2ccc(cc2s1)c3cncc(C)c3	5804	2
1779892	predicted	5.61	2.36044837093836	inhibitor	molregno	1779892	Oc1nc(SCc2ccccc2)nc(C3CC3)c1C#N	9888	2
1779895	predicted	4.3165	2.80901501848953	inhibitor	molregno	1779895	Oc1nc(CSc2ccccc2)nc(C3CC3)c1C#N	9888	2
1087589	predicted	3.67502142857143	5.78109621815608	enhancer	molregno	1087589	CC(=O)Nc1sc2CNCc2c1c3nc4ccccc4s3	8588	9
528915	predicted	6.133	2.00043451177402	inhibitor	molregno	528915	Cc1nc2ccc(cc2[nH]1)c3nc4cc(N)ccc4[nH]3	1422	34
808330	predicted	4.84022085802481	3.67809743739679	inhibitor	molregno	808330	Nc1ccccc1C(=O)N=Nc2[nH]c(N)c3ccccc23	5880	17
831766	actual	6.491	2.00043451177402	inhibitor	molregno	831766	Oc1cnnc(Nc2ccc(Nc3ccccc3)cc2)n1	1464	12
473423	predicted	3.07794174589155	5.01574766781814	enhancer	molregno	473423	CN1C(=O)N(C)c2nc3[nH]c(cn3c2C1=O)c4ccccc4	362	5
473285	predicted	3.37805904935006	5.39780654328734	enhancer	molregno	473285	Cc1cn2c3C(=O)NC(=O)N(Cc4ccccc4)c3nc2[nH]1	3744	5
2060271	predicted	4.4385	2.52213226233781	inhibitor	molregno	2060271	N\C(=N/OC(=O)Nc1ccccc1)\c2ccc3[nH]cnc3c2	11386	2
1529058	predicted	4.79681500026144	3.51683556911497	inhibitor	molregno	1529058	NC(=O)Nc1ccc2ncnc(Nc3cccc(O)c3)c2c1	9156	58
466580	predicted	4.36179645083764	3.59157048700639	inhibitor	molregno	466580	[O-][N+](=O)c1ccc(s1)c2nnc(s2)N3CCN(CC3)C(=O)c4cccs4	2517	2
441159	predicted	4.29653634139814	3.00803425238849	inhibitor	molregno	441159	NC(=O)c1cccc2NC(=O)\C(=N/Nc3ccc(cc3)S(=O)(=O)N)\c12	935	3
892485	actual	6.416	2.00043451177402	inhibitor	molregno	892485	Cn1c(nc2cc(N)ccc12)c3ccc4nc(N)sc4c3	5327	31
527483	predicted	4.48979651504839	3.08718424663687	inhibitor	molregno	527483	Cl.Nc1nc(N)c2c(ccc3nn(Cc4cccnc4)cc23)n1	3982	3
1704733	predicted	4.61971322765957	3.96213042029166	inhibitor	molregno	1704733	Cl.Cl.NC(=N)c1cncc(c1)c2onc(c2)c3cncc(c3)C(=N)N	3967	3
1706047	predicted	4.53714111383216	3.00030819707886	inhibitor	molregno	1706047	Cl.Cl.NC(=N)c1ccc(cn1)c2onc(c2)c3ccc(nc3)C(=N)N	3967	4
1705829	predicted	4.54162152512029	2.85201550921863	inhibitor	molregno	1705829	Cl.Cl.NC(=N)c1cncc(c1)c2cc(on2)c3ccc(nc3)C(=N)N	3967	4
1704499	predicted	4.61971322765957	2.70240679235407	inhibitor	molregno	1704499	Cl.Cl.NC(=N)c1ccc(nc1)c2onc(c2)c3ccc(cn3)C(=N)N	3967	3
1705835	predicted	4.61971322765957	2.75446577045694	inhibitor	molregno	1705835	Cl.Cl.NC(=N)c1ccnc(c1)c2onc(c2)c3cc(ccn3)C(=N)N	3967	3
1705153	predicted	4.61971322765957	2.88286568085507	inhibitor	molregno	1705153	Cl.Cl.NC(=N)c1ccc(nc1)c2onc(c2)c3cc(ccn3)C(=N)N	3967	3
1704947	predicted	4.61971322765957	2.88286568085507	inhibitor	molregno	1704947	Cl.Cl.NC(=N)c1ccc(nc1)c2cc(on2)c3cc(ccn3)C(=N)N	3967	3
315240	predicted	4.49367464347437	3.02297029693901	inhibitor	molregno	315240	NCc1ccc(cc1)n2c(nc3cnccc23)c4nonc4N	2447	79
315203	predicted	4.49367464347437	2.94274865573176	inhibitor	molregno	315203	NCc1cccc(c1)n2c(nc3cnccc23)c4nonc4N	2447	2
1705030	predicted	4.54613186706781	3.02690358481074	inhibitor	molregno	1705030	Cl.Cl.NC(=N)c1ccc(cn1)c2cnc(s2)c3ccc(nc3)C(=N)N	4359	4
1705475	predicted	4.61971322765957	3.02690358481074	inhibitor	molregno	1705475	Cl.Cl.NC(=N)c1ccc(nc1)c2cnc(s2)c3ccc(cn3)C(=N)N	4359	3
1704827	predicted	4.54613186706781	3.03962862804965	inhibitor	molregno	1704827	Cl.Cl.NC(=N)c1ccc(nc1)c2ncc(s2)c3ccc(nc3)C(=N)N	4359	4
1305930	predicted	5.69986770458869	2.53757239739644	inhibitor	molregno	1305930	Cc1cccc(c1)C(=O)Oc2ccc(\C=N\O)cc2	5453	15
1609180	predicted	4.35851022600963	3.57357470852789	inhibitor	molregno	1609180	Oc1cc(O)c2C(=O)C(CNc2c1)c3ccccc3	9437	5
213417	predicted	3.1810914549478	5.87267429224707	enhancer	molregno	213417	O=C=NSCCOc1ccc(Oc2ccccc2)cc1	1600	2
1697021	actual	6.608	2.00043451177402	inhibitor	molregno	1697021	COc1ccc(cc1)C(=O)Oc2ccc(\C=N\O)cc2	5453	9
622362	predicted	4.65725	3.30295829236352	inhibitor	molregno	622362	NC(C(=O)O)c1ccc(cc1)c2ccc(cc2)C(=O)O	4333	2
781942	actual	3	5.6886291709978	enhancer	molregno	781942	COc1ccc(cc1OC)C(=O)COC(=O)c2ccc(s2)[N+](=O)[O-]	6137	6
1109234	actual	3	5.14017870316504	enhancer	molregno	1109234	COc1ccc(OC)c(c1)C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-]	6137	7
1575448	predicted	6.52671323529412	2.85066890550821	inhibitor	molregno	1575448	O=C1CSC(N1c2ccccc2)c3ccccc3	3739	4
933464	actual	5.904	2.00043451177402	inhibitor	molregno	933464	CCN(Cc1ccncc1)C(=O)c2cc(Br)cc(Br)c2O	5199	2
978426	actual	4.836	2.00043451177402	inhibitor	molregno	978426	Cn1c(CNc2ccc(Br)cc2)nc3ccccc13	5932	13
1020733	predicted	5.968	2.00043451177402	inhibitor	molregno	1020733	COc1ccc(Br)cc1CNc2ccc3[nH]c(O)nc3c2	5075	15
96663	predicted	4.33862556656498	3.28586400638628	inhibitor	molregno	96663	Cc1cc(Br)c(O)c(c1)C(=O)Nc2ccc(cc2)C(=N)N	973	6
1678454	predicted	3.60497843540474	5.06566106962599	enhancer	molregno	1678454	Cc1ncc(CO)c(\C=N\NC(=O)c2cc(Br)ccc2O)c1O	4704	21
1570744	predicted	4.30230081194608	4.48884560634835	inhibitor	molregno	1570744	CC(C)NC(=O)Nc1cc(sc1C(=O)O)c2ccc(Cl)c(Cl)c2	9267	2
1579607	predicted	4.7567940008672	2.40527307340261	inhibitor	molregno	1579607	CCNC(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1	9322	4
246943	predicted	4.37656413665627	3.74819262309158	inhibitor	molregno	246943	CN(Cc1cnc2nc(N)nc(N)c2c1)c3ccc(Cl)c(Cl)c3	355	2
82367	predicted	4.49559941235771	4.11427059261816	inhibitor	molregno	82367	CN(Cc1ccc2nc(N)nc(N)c2n1)c3ccc(Cl)c(Cl)c3	355	3
2087191	predicted	6.44575	2.98711657055633	inhibitor	molregno	2087191	Cc1cc(C)c(Nc2cc(Cl)c(Cl)c(Cl)c2)c(C)c1	1498	2
993168	actual	6.136	2.00043451177402	inhibitor	molregno	993168	Cc1ccc(NC(NC(=O)c2ccccn2)C(Cl)(Cl)Cl)cc1	6801	3
608201	predicted	3.05486460281421	5.05836664108027	enhancer	molregno	608201	CC(=O)c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c3cc(Cl)c(Cl)cc13	2441	5
867654	predicted	5.26	2.00043451177402	inhibitor	molregno	867654	Cn1cnc2cc(NCc3ccc(Cl)cc3)ccc12	4688	12
834983	actual	3	8.99995656838041	enhancer	molregno	834983	Clc1ccccc1OCc2oc(N3CCCC3)c(n2)C#N	5868	10
1221303	predicted	4.807	3.03009680080271	inhibitor	molregno	1221303	Clc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3cccnc3	6028	3
842914	actual	3	5	enhancer	molregno	842914	COc1ccccc1NS(=O)(=O)c2ccc3[nH]c(CCl)nc3c2	6365	6
971986	actual	3	5.62973141792582	enhancer	molregno	971986	[O-][N+](=O)c1oc(cc1)C(=O)Nc2cccc(Cl)c2N3CCCC3	4870	11
2094449	predicted	3	5.01851083033102	enhancer	molregno	2094449	Cl.Cc1cc2[nH]c(Nc3ccc(cc3)C(=N)N)nc2cc1Cl	11673	4
29593	predicted	4.59709044109849	4.33945061115328	inhibitor	molregno	29593	Cc1c(CSc2ccc(Cl)cc2)cnc3nc(N)nc(N)c13	413	5
30268	predicted	4.48425990512542	3.11606123306362	inhibitor	molregno	30268	Cc1c(CSc2cccc(Cl)c2)cnc3nc(N)nc(N)c13	423	5
628762	predicted	4.37489147815066	3.07089972976195	inhibitor	molregno	628762	CC(C)c1csc(n1)c2nnc(S)n2\N=C\c3ccccc3Cl	4351	8
1439499	predicted	4.35916923617103	3.75186576409805	inhibitor	molregno	1439499	Cc1cc(C)cc(NC(=O)c2cc(Cl)ccc2O)c1	1762	4
563122	actual	5.205	2.00043451177402	inhibitor	molregno	563122	Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1	3805	16
1036285	actual	5.318	2.00043451177402	inhibitor	molregno	1036285	OC(=O)Cc1ccc(NCc2ccccc2Cl)cc1	5995	8
795627	actual	3	8.99995656838041	enhancer	molregno	795627	ClCCNC(=O)C1Cc2c(O1)ccc3ccccc23	5342	5
844577	actual	3	5.72015930340596	enhancer	molregno	844577	Clc1cc2OCOc2cc1\C=C/3\N4CCC(CC4)C3=O	5795	6
1523585	predicted	4.28725	2.98674466633466	inhibitor	molregno	1523585	C[C@]1(CCSC(=N1)N)c2cc(c(F)cc2F)c3cncnc3	9101	5
610556	predicted	3.37024791002165	5.57698801982732	enhancer	molregno	610556	OP(=O)(O)C(F)(F)c1ccc(cc1)C(=O)NCc2ccccc2	4270	2
2087193	predicted	5.24625033481416	2.57875943723049	inhibitor	molregno	2087193	Cc1cc(C)c(Nc2c(F)cc(F)cc2F)c(C)c1	1498	2
2087192	predicted	5.14925033481416	3.54899453004286	inhibitor	molregno	2087192	Cc1cc(C)c(Nc2cc(F)c(F)c(F)c2)c(C)c1	1498	2
278418	predicted	3.18748429444971	5.00474030052896	enhancer	molregno	278418	Cc1csc2ncnc(NCCc3ccc(F)cc3)c12	1903	2
1957243	predicted	3.18753063169585	6.46434006448349	enhancer	molregno	1957243	COc1ccc2N(CCCc2c1)c3nc(F)nc4[nH]cnc34	10795	4
1746389	predicted	4.29137718451878	3.34180314904081	inhibitor	molregno	1746389	Nc1nc(\C=C\CNC(=O)c2cc3cc(F)ccc3[nH]2)c[nH]1	8011	3
1237284	predicted	4.45237090111815	3.62898650257477	inhibitor	molregno	1237284	NC(Cc1ccc(F)cc1)c2csc(Nc3cnccn3)n2	7867	2
447316	predicted	3.314	5.27203080208354	enhancer	molregno	447316	COc1ccccc1CC(=O)Nc2ccccc2F	3343	2
1037475	actual	4.88	2.00043451177402	inhibitor	molregno	1037475	Cc1ccc2[nH]c(cc2c1)c3cccc(N)c3	3882	27
538510	predicted	4.73206169231174	2.17556871554099	inhibitor	molregno	538510	Cc1ccc2[nH]c(cc2c1)c3ccccc3N	3882	3
1098676	predicted	4.30765384615385	2.57639811244297	inhibitor	molregno	1098676	CN(C)c1ccc2c3ccccc3C(=NO)c2c1	7217	14
930655	actual	3	5.05217801166507	enhancer	molregno	930655	CCOc1ccc2[nH]c(nc2c1)c3ccccc3	1422	27
894444	actual	3	5.2498774732166	enhancer	molregno	894444	C1CN(CCO1)C2=Nc3cccc4cccc2c34	4892	9
168880	predicted	4.46425	3.04617047584192	inhibitor	molregno	168880	Cc1c[nH]c(\C=C/2\C(=O)Nc3ccccc23)c1C	734	2
141293	predicted	4.46425	2.86484625336893	inhibitor	molregno	141293	Cc1c[nH]c(\C=C\2/C(=O)Nc3ccccc23)c1C	734	2
849426	actual	5.937	2.00043451177402	inhibitor	molregno	849426	Nc1ccc(CCc2oc3ccccc3n2)cc1	5652	18
1111020	actual	3	8.99995656838041	enhancer	molregno	1111020	COCc1cc(C)nc(Oc2ccccc2)c1C#N	7359	3
331644	predicted	3.13643540705996	5.17758862542397	enhancer	molregno	331644	COc1cccc(\C=C\C(=O)Nc2ccccn2)c1	2562	2
851992	actual	5.766	2.00043451177402	inhibitor	molregno	851992	COc1ccc2nc(Nc3ccccc3OC)sc2c1	5322	24
1115988	actual	6.906	2.00043451177402	inhibitor	molregno	1115988	COc1ccc(cc1)N2C(SCC2=O)c3ccncc3	3739	3
1746514	predicted	5.95250066962833	2.49217210414467	inhibitor	molregno	1746514	COc1ccccc1N2C(SCC2=O)c3ccncc3	285	3
355998	predicted	3.62721364573901	5.26957009358256	enhancer	molregno	355998	Nc1cc(NC(=O)Cc2ccccc2)cc(c1)C(=O)O	2727	2
397394	actual	5.253	2.00043451177402	inhibitor	molregno	397394	[O-][N+](=O)c1cccc(c1)C(=O)CCNc2ccccc2	3004	20
447342	predicted	4.28791569386763	2.48515142374211	inhibitor	molregno	447342	Cn1cc(\C=C\C(=O)c2ccsc2)cc1\C=C\C(=O)NO	3344	2
2070503	predicted	3.21554816493371	6.04263937803572	enhancer	molregno	2070503	COc1ccc2[nH]c(cc2c1)c3ccc(cc3)S(=O)(=O)N	7159	5
889182	predicted	4.283	2.84192885283392	inhibitor	molregno	889182	COC(=O)c1cc(CSc2nc3ccccc3[nH]2)oc1C	4992	14
806076	actual	5.566	2.00043451177402	inhibitor	molregno	806076	COC(=O)c1oc(CSc2nc3cc(C)ccc3[nH]2)cc1	4338	4
1326055	predicted	4.31712948693125	2.82580140976873	inhibitor	molregno	1326055	COc1cccc(\C=N\Nc2ccccc2C(=O)O)c1O	5883	16
1978971	predicted	4.34179858545597	2.9215453801701	inhibitor	molregno	1978971	Cc1ccc(cc1)c2cnc(C(=O)NCC(=O)O)c(O)c2	10987	4
233467	predicted	3.06839148149806	5.28862113049511	enhancer	molregno	233467	Cc1[nH]c(nc1c2cccnc2)c3ccccc3N	198	2
1406961	predicted	4.95366033048928	2.68728973061348	inhibitor	molregno	1406961	Cn1c(NC(=N)c2ccccc2)nc3ccccc13	8675	5
1406961	predicted	4.95366033048928	2.68728973061348	inhibitor	molregno	1406961	Cn1c(NC(=N)c2ccccc2)nc3ccccc13	8675	5
427789	predicted	3.11151735072492	5.71923719407072	enhancer	molregno	427789	C1Cc2c(cccc2c3cn[nH]c3)C1c4ncc[nH]4	3297	5
479286	predicted	3.01322387793122	5.02416909793761	enhancer	molregno	479286	C1[C@H](Cn2ccnc12)c3ccccc3n4cccn4	3789	5
785940	predicted	6.097	2.00043451177402	inhibitor	molregno	785940	Nc1ccc(cc1)c2cc(N)n(n2)c3ccccc3	5993	12
1779217	predicted	4.82167531310269	3.07200625379161	inhibitor	molregno	1779217	Cl.NC1c2ccccc2c3ccc(cc13)C(=O)N=C(N)N	9871	3
1424473	predicted	3.05239074133087	5.21421278925457	enhancer	molregno	1424473	Cc1cccc(NC(=O)c2nc(C)cc3cc[nH]c23)n1	8755	3
429514	predicted	4.39303063169585	2.922881510917	inhibitor	molregno	429514	O=C(Nc1n[nH]c2cc(ccc12)c3ccc[nH]3)C4CC4	181	4
923516	actual	3	5.30756086282294	enhancer	molregno	923516	O=C(Nc1ccc(NC(=O)c2ccccn2)cn1)C3CC3	5722	18
1616319	predicted	4.33065644631934	3.60436660951898	inhibitor	molregno	1616319	CNC1=C(C(=N)N2C=CC=CC2=N1)S(=O)(=O)c3ccccc3	9474	2
1170306	predicted	3.24961135845984	5.24218085765594	enhancer	molregno	1170306	CS(=O)(=O)c1ccc(cc1)c2ccc3c(N)nc(N)nc3c2	7586	5
879877	actual	6.769	2.00043451177402	inhibitor	molregno	879877	Br.CC(=O)Nc1nc(C)c(s1)c2csc(Nc3ccc(O)cc3)n2	5014	40
879877	actual	6.769	2.00043451177402	inhibitor	molregno	879877	Br.CC(=O)Nc1nc(C)c(s1)c2csc(Nc3ccc(O)cc3)n2	5014	40
879877	actual	6.769	2.00043451177402	inhibitor	molregno	879877	Br.CC(=O)Nc1nc(C)c(s1)c2csc(Nc3ccc(O)cc3)n2	5014	40
2055743	predicted	4.6635	3.49139880946493	inhibitor	molregno	2055743	Cc1nc(cc2c3ccccc3[nH]c12)C(=O)NCC(=O)NO	7921	12
747926	predicted	4.28572434179054	3.10305869944793	inhibitor	molregno	747926	COC(=O)Cc1c(C)nc2nc(nn2c1O)c3ccccc3	5439	7
1685607	actual	6.098	2.00043451177402	inhibitor	molregno	1685607	Oc1cccc(\C=N\NC(=O)N\N=C\c2cccc(O)c2)c1	6698	8
1106228	predicted	4.75497718523608	2.57028605797903	inhibitor	molregno	1106228	Oc1ccccc1C=NNC(=O)NN=Cc2ccccc2O	6698	10
855838	actual	3	5.17609125905568	enhancer	molregno	855838	COc1ccccc1c2noc(CSc3nc(C)cc(O)n3)n2	5638	6
840046	actual	3	4.98262590393058	enhancer	molregno	840046	CN(C(=O)C)c1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1	6782	4
921371	predicted	5.48	2.00043451177402	inhibitor	molregno	921371	Cc1ccc(cc1)S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2	6362	10
1779493	predicted	3.12484941235771	4.98119955721107	enhancer	molregno	1779493	CC(C)(NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)C(=O)O	9894	2
1348136	predicted	3.0851450650019	5.13288487469577	enhancer	molregno	1348136	CCOC(=O)CSc1nnc(C)n1N2C(=O)c3ccccc3C2=O	8552	5
725911	actual	3	8.99995656838041	enhancer	molregno	725911	NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1	5324	2
909812	predicted	3.03239096544254	5.09317489470699	enhancer	molregno	909812	COc1ccc(NC(=Nc2ccc3c[nH]nc3c2)S)cc1	5397	10
1845157	predicted	3.30273003153825	5.41204313194583	enhancer	molregno	1845157	NC(=O)C1CCCc2c1[nH]nc2c3nc4ccccc4s3	10081	3
541440	predicted	3.05333086641689	6.06759168671299	enhancer	molregno	541440	CN(C)c1ccc(C=C2SC(=N)N(C2=O)c3nccs3)cc1	3959	3
587577	predicted	3.04029572529144	6.07004708628222	enhancer	molregno	587577	CN(C)c1ccc(\C=C\2/SC(=N)N(C2=O)c3nccs3)cc1	3959	4
882510	actual	3	8.99995656838041	enhancer	molregno	882510	Cc1ccc(NC(=Nc2ccc3c[nH]nc3c2)S)cc1	5397	11
596720	predicted	4.43275	2.68681581534811	inhibitor	molregno	596720	Cc1ccsc1\C=N\n2cc(nc2N)c3ccccc3	1935	2
845498	actual	8.337	2.00043451177402	inhibitor	molregno	845498	Nc1sc(cc1c2nnc(S)n2CC=C)c3ccccc3	6162	8
777412	actual	5.415	2.00043451177402	inhibitor	molregno	777412	C(Cc1c[nH]c2ccccc12)Nc3[nH]cnc4ncnc34	5114	25
74444	predicted	3.17041013808884	5.36447326004437	enhancer	molregno	74444	CCN1c2ncccc2c3nncn3c4c(C)ccnc14	219	2
75029	predicted	3.27997116822017	5.65486339454634	enhancer	molregno	75029	CCN1c2ncccc2c3nnc(C)n3c4cccnc14	1088	2
1991708	predicted	4.52125	3.10255310723814	inhibitor	molregno	1991708	Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCC(=O)O)ncc23	11152	2
923032	actual	3	5.10473535052001	enhancer	molregno	923032	NC(=NOCC(=O)Nc1cccc2ccccc12)c3nonc3N	6427	5
923032	actual	3	5.10473535052001	enhancer	molregno	923032	NC(=NOCC(=O)Nc1cccc2ccccc12)c3nonc3N	6427	5
923032	actual	3	5.10473535052001	enhancer	molregno	923032	NC(=NOCC(=O)Nc1cccc2ccccc12)c3nonc3N	6427	5
2014093	predicted	4.33425	3.27271652083481	inhibitor	molregno	2014093	C(Cc1cnc[nH]1)Nc2[nH]ncc2c3nc4ccccc4s3	11034	4
1001556	predicted	4.3864837453751	2.59653207842221	inhibitor	molregno	1001556	Cc1cc(C)n2nc(SCc3nc4ccccc4[nH]3)nc2n1	5303	7
1622931	predicted	4.60158341830496	2.67817041003019	inhibitor	molregno	1622931	Cc1ccc(cc1C)c2ccc(O)c(c2)C(=O)O	1632	2
1780113	predicted	4.3495	3.30977499950351	inhibitor	molregno	1780113	Cc1cc(O)c(C(=O)COc2ccccc2)c(O)c1	9905	2
423041	predicted	4.63570185313501	2.74315163503857	inhibitor	molregno	423041	O[C@@H](Cc1ccc(O)cc1)C(=O)c2ccc(O)cc2O	3162	2
167575	predicted	4.5445522328827	2.05854100254976	inhibitor	molregno	167575	OC(=O)c1cc(CCc2cc(O)ccc2O)ccc1O	1321	3
167581	predicted	4.52208304379282	2.45976458774207	inhibitor	molregno	167581	OC(=O)c1cc(CCc2ccc(O)c(O)c2)ccc1O	1321	3
1302368	predicted	3.17732770941856	5.0557291189018	enhancer	molregno	1302368	CC1(O)CC2=C(CC1O)C(=O)c3c(O)ccc(O)c3C2=O	8188	5
1343917	predicted	3.01322684902717	5.4693837760802	enhancer	molregno	1343917	COc1ccc(C(=O)OCC2=CC(=O)C(=CO2)O)c(OC)c1	8526	2
1010119	actual	5.769	2.00043451177402	inhibitor	molregno	1010119	BrC1CCc2c(sc3N=C4CCCCCN4C(=O)c23)C1=O	4566	36
1045517	predicted	3.13897239094076	5.69332277783476	enhancer	molregno	1045517	Cc1n[nH]c(O)c1C(c2ccc(Br)cc2)c3c(C)n[nH]c3O	6327	8
1512694	predicted	5.001375	3.01504105560221	inhibitor	molregno	1512694	Cc1cc(C)c(Nc2cc(Cl)cc(Cl)c2)c(C)c1	1498	2
2087067	predicted	7.78	3.01504105560221	inhibitor	molregno	2087067	Cc1cc(C)c(Nc2ccc(Cl)c(Cl)c2)c(C)c1	1498	2
552175	predicted	3.15777573016202	5.07007347134059	enhancer	molregno	552175	Cl.CCc1cccc(NC(=N)Nc2ccc(Cl)cc2Cl)c1	828	9
547455	predicted	3.06166808333535	5.07007347134059	enhancer	molregno	547455	Cl.CCc1cccc(NC(=N)Nc2cc(Cl)ccc2Cl)c1	828	9
547521	predicted	3.06166808333535	5.07007347134059	enhancer	molregno	547521	Cl.CCc1cccc(NC(=N)Nc2cccc(Cl)c2Cl)c1	828	9
2090430	predicted	4.4575	3.15202339693521	inhibitor	molregno	2090430	OC1(N(C2CCCC2)C(=O)C=C1Cl)c3ccc(Cl)cc3	11642	2
608178	predicted	4.79731430298581	4.00020546300587	inhibitor	molregno	608178	NC(=O)N\N=C\c1c(Cl)n(C2O[C@H](CO)[C@@H](O)[C@H]2O)c3cc(Cl)c(Cl)cc13	2441	2
1020630	actual	3	5.72015930340596	enhancer	molregno	1020630	CCC(=O)NC(N=C(S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl	6456	5
2087071	predicted	7.78	2.7640584821951	inhibitor	molregno	2087071	Cc1cc(C)c(Nc2cc(F)cc(Cl)c2)c(C)c1	1498	2
2087072	predicted	7.78	2.7640584821951	inhibitor	molregno	2087072	Cc1cc(C)c(Nc2ccc(Cl)c(F)c2)c(C)c1	1498	2
2087073	predicted	5.14925033481416	2.7640584821951	inhibitor	molregno	2087073	Cc1cc(C)c(Nc2ccc(F)c(Cl)c2)c(C)c1	1498	2
792128	actual	3	8.99995656838041	enhancer	molregno	792128	[O-][n+]1cc(c2ccc(Cl)cc2)[n+]([O-])c3CCCCCc13	5103	5
1748528	predicted	3.17622940792716	5.19906994301167	enhancer	molregno	1748528	Clc1ccc(cc1)C2=CC(=O)NC(=N2)NN=C3CCCC3	9750	2
346308	predicted	3.00841866086859	5.06639532668695	enhancer	molregno	346308	CC(=O)NCCc1nn(C)c2N(O)c3ccc(Cl)cc3C(=O)c12	2666	4
2087069	predicted	5.14925033481416	3.0158935188287	inhibitor	molregno	2087069	Cc1cc(C)c(Nc2cc(F)cc(F)c2)c(C)c1	1498	2
2087070	predicted	5.14925033481416	2.58569054701041	inhibitor	molregno	2087070	Cc1cc(C)c(Nc2ccc(F)c(F)c2)c(C)c1	1498	2
1748514	predicted	3.6179837453751	5.22729722197253	enhancer	molregno	1748514	CC1CC\C(=N\Nc2nc(cs2)c3ccc(F)cc3F)\C1	8527	3
1262227	predicted	3.19359049265265	5.32763668469635	enhancer	molregno	1262227	CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ccc(F)c(F)c34	7942	2
699160	predicted	4.37428714284066	3.27164416722367	inhibitor	molregno	699160	C[C@H](CS(=O)(=O)C)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12	7493	6
2025912	predicted	4.33425	3.04641386714646	inhibitor	molregno	2025912	CN1CC[C@H](C1)NC(=O)c2ccc(cc2)c3noc(n3)C(F)(F)F	11179	4
2025840	predicted	4.33425	2.32777686382339	inhibitor	molregno	2025840	FC(F)(F)c1onc(n1)c2ccc(cc2)C(=O)NC3CCCNC3	11179	4
627760	predicted	3.18289699229288	5.0485212570938	enhancer	molregno	627760	CC1(C)N(CCS(=O)(=O)N)C(=S)N(C1=O)c2ccc(C#N)c(c2)C(F)(F)F	4369	2
2009178	predicted	4.38275	3.60711264425769	inhibitor	molregno	2009178	CNc1nc(Nc2ccc(cc2OC)c3nnn(C)n3)ncc1C(F)(F)F	11105	2
1789052	predicted	4.51344515792396	2.89475158373317	inhibitor	molregno	1789052	N[C@@H](CC(=O)N1C[C@@H](F)C[C@H]1C#N)Cc2cc(F)c(F)cc2F	9954	9
396350	predicted	4.98460602492206	2.74373543339636	inhibitor	molregno	396350	NC(=O)C1=CN(CC(O)CO)C(=O)C=C1Nc2ccc(I)cc2F	2951	3
1234583	actual	3	5.12240640009291	enhancer	molregno	1234583	CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cc2ccsc2	7753	2
827251	actual	3	5.12240640009291	enhancer	molregno	827251	COc1ccc(N=C(S)Nc2ccc(F)cc2)c(OC)c1	6757	3
1365973	predicted	3.03316166738934	5.48931329621145	enhancer	molregno	1365973	CN1C(=O)N(C)c2nc(COc3cccc(F)c3)n(C)c2C1=O	936	3
1365979	predicted	3.06632333477867	5.48931329621145	enhancer	molregno	1365979	CN1C(=O)N(C)c2nc(COc3ccc(F)cc3)n(C)c2C1=O	936	3
1986598	predicted	4.52125	3.11062306643086	inhibitor	molregno	1986598	C[C@@H](Oc1cc(I)cc2ncccc12)[C@H]3CNC(=O)C3	10953	2
104647	predicted	4.29064468539116	3.01511044435615	inhibitor	molregno	104647	Cc1nc(C)c(COC(=O)c2ccccc2I)nc1C	661	2
807910	actual	5.163	2.00043451177402	inhibitor	molregno	807910	Cc1ccc2[nH]c(NCc3ccccc3)nc2c1	1296	18
979284	predicted	4.70425520661534	2.15762179068199	inhibitor	molregno	979284	Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1	4129	10
979284	predicted	4.70425520661534	2.15762179068199	inhibitor	molregno	979284	Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1	4129	10
979284	predicted	4.70425520661534	2.15762179068199	inhibitor	molregno	979284	Cc1ccc(O)c(CNc2nc3ccccc3[nH]2)c1	4129	10
1201402	predicted	3.24565647598264	5.52463398609016	enhancer	molregno	1201402	Cc1cccc(c1)c2occ(Cn3ccnc3C)n2	7688	2
1759534	predicted	3.04360602492206	5.87267429224707	enhancer	molregno	1759534	Nc1cccc(Nc2ccc3NC(=O)CCc3c2)c1	5662	2
1728562	predicted	4.53525	3.16758639150638	inhibitor	molregno	1728562	NC(=O)c1ccc2Nc3ccc(N)cc3CCc2c1	9584	3
399340	predicted	4.53576022600963	4.42228887172922	both	chemblDrug	TACEDINALINE	CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N	3049	18
1014605	predicted	4.46194278445922	2.66772499123735	inhibitor	molregno	1014605	CC(=O)Nc1ccc(cc1)N=Nc2cc(C)ccc2O	6264	5
1491020	predicted	4.99816166738934	2.59594890790048	inhibitor	molregno	1491020	C\C(=N\NC(=O)Nc1ccccc1)\c2cccc(O)c2	4430	2
933600	actual	7.822	2.00043451177402	inhibitor	molregno	933600	CC1(NN(C(=O)N1)c2ccccc2)c3ccc(O)cc3	5620	10
928348	predicted	5.41675016740708	3.27481267788235	inhibitor	molregno	928348	CNC(=O)Nc1ccccc1C(=O)Nc2ccccc2	5518	3
1310320	predicted	4.91440278911113	2.39485129814473	inhibitor	molregno	1310320	CC(C)OC1=NNC(=O)C1=Cc2c[nH]c3ccccc23	8462	42
866369	predicted	5.63630769230769	2.17973201025243	inhibitor	molregno	866369	CN(C)S(=O)(=O)c1cccc(c1)c2cn3ccccc3n2	5274	9
726123	actual	5.688	2.00043451177402	inhibitor	molregno	726123	CN(C)S(=O)(=O)c1ccc(cc1)c2cn3ccccc3n2	5274	14
332913	predicted	4.29570193312881	2.71950361495419	inhibitor	molregno	332913	CNc1ccc2ccn(c2c1)S(=O)(=O)c3ccc(N)cc3	2568	2
333026	predicted	4.33976499761348	2.71950361495419	inhibitor	molregno	333026	CNc1cccc2c1ccn2S(=O)(=O)c3ccc(N)cc3	2568	2
723715	actual	3	5.17609125905568	enhancer	molregno	723715	COc1ccc(cc1)C2=NN(C(C2)c3occc3)C(=N)S	5428	15
629792	predicted	4.69975	3.44583483576067	inhibitor	molregno	629792	COc1ccc(cc1)c2oc(nn2)c3nc(cs3)C(C)C	4353	4
277497	predicted	3.61033404166768	5.06671947960223	enhancer	molregno	277497	CN(C)c1ccc(NC(=O)c2ccc(nc2)C(=O)O)cc1	1635	2
776976	actual	3	5.0871501757189	enhancer	molregno	776976	COc1ccc(cc1C)S(=O)(=O)Nc2ccc3c[nH]nc3c2	7290	5
723405	actual	5.437	2.00043451177402	inhibitor	molregno	723405	COc1cccc(c1OC)c2nnc(S)n2Cc3occc3	6077	8
145975	predicted	4.40224564828263	3.6971959404621	inhibitor	molregno	145975	COC(=O)CCCOc1ccc2[nH]c3nc(O)nc3cc2c1	2025	6
980143	actual	3	5.28806501849961	enhancer	molregno	980143	COc1ccc(OC)c(NC(=O)C2=CN=C3SCCN3C2=O)c1	6420	10
1332041	predicted	3.22821245607027	5.0060827517077	enhancer	molregno	1332041	CCOC(=O)C1=CN=C(NC1=O)SCC(=O)c2ccc(cc2)S(=O)(=O)N	8481	7
1589735	predicted	3.22821245607027	5.26491264302571	enhancer	molregno	1589735	CCOC(=O)C1=CN=C(NC1=O)SCC(=O)c2cccc(c2)S(=O)(=O)N	8481	7
804282	actual	5.437	2.00043451177402	inhibitor	molregno	804282	CCc1cc(cs1)c2nnc(S)n2c3cccc(C)c3	5423	18
619773	predicted	4.52536375162601	2.35471930205873	inhibitor	molregno	619773	COc1ccc(cc1)N(C)c2nc(C)nc3nccnc23	3424	2
1699097	predicted	4.5433114582518	2.66406399536726	inhibitor	molregno	1699097	Cc1cc([nH]n1)C(=O)N\N=C\c2c(C)[nH]c3ccccc23	6190	5
287136	predicted	4.43707604813624	2.3989114535302	inhibitor	molregno	287136	Nc1nc(N)c2cc(NCc3ccc(O)cc3)ccc2n1	702	3
1262472	predicted	3.07784270725055	5.24860970868179	enhancer	molregno	1262472	Nc1nc(N2C[C@@H]3C[C@H]2CN3)c4oc5ccccc5c4n1	7944	2
179073	predicted	4.2853079540048	2.80937113741532	inhibitor	molregno	179073	Cc1nn(C)c2ncc(C(=O)N)c(Nc3cccc(O)c3)c12	578	6
881524	actual	3	5.03476210625921	enhancer	molregno	881524	Cc1onc(NC(=O)CN2N=Nc3sc4CCCCc4c3C2=O)c1	4566	3
986527	actual	6.008	2.00043451177402	inhibitor	molregno	986527	COc1cccc(c1)c2noc(Cn3nc(C)c(c3C)[N+](=O)[O-])n2	6702	17
466771	predicted	3.04511401611453	5.72202324877576	enhancer	molregno	466771	NS(=O)(=O)Oc1ccc(cc1)C(c2ccc(OS(=O)(=O)N)cc2)n3cncn3	3732	4
466874	predicted	3.04511401611453	6.29291456289091	enhancer	molregno	466874	NS(=O)(=O)Oc1cccc(c1)C(c2cccc(OS(=O)(=O)N)c2)n3cncn3	3732	3
936577	predicted	4.72412405230954	3.41754797506971	inhibitor	molregno	936577	CN(C)c1ncc2N=C(C(=O)N(C3CC3)c2n1)c4cccs4	4713	16
753902	actual	6.69	2.00043451177402	inhibitor	molregno	753902	CN(C)c1ccc(NC(=O)Nc2ccc3snnc3c2)cc1	4687	17
1522757	predicted	4.35957915756572	4.07006773231083	inhibitor	molregno	1522757	CC(C)Nc1c(nnc2cc(ccc12)c3cnsc3)C(=O)N	9103	2
1302293	actual	6.097	2.00043451177402	inhibitor	molregno	1302293	CN(C)\C=N\c1nnc(Sc2cc(C)nc3ccccc23)s1	5992	20
551612	predicted	4.76564270521888	4.79393498915637	both	molregno	551612	Cl.Cc1cc(C)n(n1)c2[nH]nc(NN)c3c4ccccc4nc23	1273	3
168476	predicted	4.78325916308203	4.84519661279732	inhibitor	molregno	168476	Cc1cc(C)n(n1)c2[nH]nc(NN)c3c4ccccc4nc23	1273	2
1618939	predicted	4.33425	3.03004994550112	inhibitor	molregno	1618939	NCc1noc(n1)c2c3ccccc3nn2CCn4ccnc4	6018	4
1178516	predicted	4.87531616237	3.58160580906401	inhibitor	molregno	1178516	CN(C)c1ccc(cc1)c2oc(Nc3ncc(cn3)C(=O)NO)nn2	7666	3
1172059	predicted	4.53425	3.08199997489804	inhibitor	molregno	1172059	Cl.NC1CCc2ccc3ccccc3c2CC1=O	7617	2
1172060	predicted	4.53425	3.08199997489804	inhibitor	molregno	1172060	Cl.NC1CCc2c(CC1=O)ccc3ccccc23	7617	2
2051524	predicted	4.36302169779922	2.79249701179296	inhibitor	molregno	2051524	COc1ccc(\C=C\c2cccc(N)c2)cc1	11349	3
2078622	predicted	4.46070710890232	3.36536583989269	inhibitor	molregno	2078622	C\C(=C/c1oc(cc1)c2ccc(C)cc2)\C(=O)N	11496	4
87157	predicted	4.54761111204365	3.43601067259403	inhibitor	molregno	87157	Oc1ccc(cc1)C2CCc3cc(O)ccc3N2	277	3
768901	actual	3	5.32735893438633	enhancer	molregno	768901	O=C1Oc2c3CCCN4CCCc(cc2C=C1)c34	4657	32
1349763	predicted	4.347	2.3121651745625	inhibitor	molregno	1349763	COc1ccc(C(=O)O)c(Nc2ccc(C)cc2)c1	450	3
1349756	predicted	4.4469375	2.3121651745625	inhibitor	molregno	1349756	COc1ccc(C(=O)O)c(Nc2cccc(C)c2)c1	450	3
1171135	predicted	3.175882740811	5.03404658855337	enhancer	molregno	1171135	CC(=O)NC(CC(=O)c1ccccc1)c2occc2	7597	2
1112028	actual	3	5.65854134728041	enhancer	molregno	1112028	Cc1ccc(cc1)S(=O)(=O)n2ccc3C(=O)CCCc23	7235	5
2078634	predicted	3	5.37015229494888	enhancer	molregno	2078634	C\C(=C/c1cc(cs1)c2ccc(cc2)S(=O)(=O)C)\C(=O)N	11497	4
1023742	actual	3	5.06963592814139	enhancer	molregno	1023742	COC1=C(N2CCOCC2)C(=O)c3ccccc3C1=O	5974	10
946840	predicted	3.21138013767675	5.17355399133378	enhancer	molregno	946840	OC(=O)CCc1ccc(c2ccccc2)n1CC(=O)O	3374	9
1683754	predicted	3.00379489666898	6.15542782273761	enhancer	molregno	1683754	COc1ccc(cc1)S(=O)(=O)\N=C/2\C=CC(=O)C(=C2C)C	6081	20
928631	actual	3	6.50965047954658	enhancer	molregno	928631	COc1ccc(cc1)S(=O)(=O)N=C2C=C(C)C(=O)C(=C2)C	6081	13
1332850	predicted	4.81669882015314	3.17464282566408	inhibitor	molregno	1332850	COc1ccc(C(=O)NCc2ccc(O)cc2O)c(O)c1	8470	3
1700947	actual	6.397	2.00043451177402	inhibitor	molregno	1700947	COc1cc(\C=N\O)ccc1OS(=O)(=O)c2ccc(C)cc2	7291	2
1623366	predicted	4.0535646631799	5.24557125861076	enhancer	molregno	1623366	NC(=O)CSC(c1ccccc1)c2ccccc2	9494	3
2087188	predicted	5.14925033481416	3.08765569382463	inhibitor	molregno	2087188	Cc1cc(C)c(Nc2cccc(Br)c2)c(C)c1	1498	2
2087189	predicted	5.14925033481416	3.26687609223581	inhibitor	molregno	2087189	Cc1cc(C)c(Nc2ccc(Br)cc2)c(C)c1	1498	2
1698300	actual	6.383	2.00043451177402	inhibitor	molregno	1698300	CC(=O)N\N=C\c1cc(C)n(c1C)c2ccc(Br)cc2	7304	6
1697788	actual	4.474	2.00043451177402	inhibitor	molregno	1697788	CN(C)c1ccc(\C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1	5009	9
1963432	predicted	4.32520031053303	2.29737158569551	inhibitor	molregno	1963432	CCCC1=CC(=O)n2nc(NCc3ccc(Br)cc3)nc2N1	10826	2
1463253	predicted	4.31359797677964	3.71851629097299	inhibitor	molregno	1463253	CCc1cc(C2=NC(CO2)c3ccc(Cl)cc3)n(C)n1	8885	5
346060	predicted	4.47796940252115	3.06564365309895	inhibitor	molregno	346060	Cn1nc(c2C(=O)c3cc(Cl)ccc3N(O)c12)C(C)(C)C	2667	2
2086465	predicted	5.14085728036914	3.05193326771401	inhibitor	molregno	2086465	Clc1cccc(CN2C(=O)CS/C/2=N\N=C3CCCC3)c1	11574	7
2086469	predicted	5.14307874791657	3.09048629467364	inhibitor	molregno	2086469	Clc1ccc(CN2C(=O)CS/C/2=N\N=C3CCCC3)cc1	11574	7
2086461	predicted	5.12935694555498	3.05193326771401	inhibitor	molregno	2086461	Clc1ccccc1CN2C(=O)CS/C/2=N\N=C3CCCC3	11574	7
1262217	predicted	3.19359049265265	5.21722149557117	enhancer	molregno	1262217	CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4cccc(Cl)c34	7942	2
814419	predicted	4.48842021579313	3.89290585038173	inhibitor	molregno	814419	CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c(O)n2n1	6688	2
890702	predicted	4.321	3.34404113542066	inhibitor	molregno	890702	CC(C)(C)c1cc([nH]n1)c2nnc(S)n2c3ccc(Cl)cc3	5899	12
2090429	predicted	4.3605	3.04298506241595	inhibitor	molregno	2090429	OC1(N(C2CCCC2)C(=O)C=C1Cl)c3ccccc3	11642	2
1688285	actual	3	5.15806815492241	enhancer	molregno	1688285	CCOCCCNC1=C(Cl)C(=O)c2ccccc2C1=O	5467	33
1113855	actual	3	5.95424250943933	enhancer	molregno	1113855	CCOc1ccc2nc(NC(NC(=O)C)(C(=O)OC)C(F)(F)F)sc2c1	7363	2
2087190	predicted	5.14925033481416	3.42073208045729	inhibitor	molregno	2087190	Cc1cc(C)c(Nc2cccc(F)c2)c(C)c1	1498	2
2086375	predicted	4.64823547660195	3.5891229205377	inhibitor	molregno	2086375	Fc1cccc(CN2C(=O)CS/C/2=N\N=C3CCCC3)c1	11574	7
2086457	predicted	4.64823547660195	3.78626250567441	inhibitor	molregno	2086457	Fc1ccc(CN2C(=O)CS/C/2=N\N=C3CCCC3)cc1	11574	7
2086371	predicted	4.64449783923932	3.65866021794583	inhibitor	molregno	2086371	Fc1ccccc1CN2C(=O)CS/C/2=N\N=C3CCCC3	11574	7
1262218	predicted	4.28134049265265	4.59584801836934	both	molregno	1262218	CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4cccc(F)c34	7942	2
1262222	predicted	4.28134049265265	4.59584801836934	inhibitor	molregno	1262222	CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ccc(F)cc34	7942	2
996052	actual	5.677	2.00043451177402	inhibitor	molregno	996052	CC(C)(C)c1cc([nH]n1)c2nnc(S)n2c3ccccc3F	5899	9
1385939	predicted	3	5.00323009233379	enhancer	molregno	1385939	OC[C@@H](O)Cn1cnc2c(NCc3cccc(I)c3)ncnc12	1691	4
985762	predicted	3.17550188727898	5.43282122103642	enhancer	molregno	985762	OC(=O)C(=O)O.C(Cc1c[nH]c2ccccc12)NCc3occc3	6666	4
1296748	actual	5.786	2.00043451177402	inhibitor	molregno	1296748	CN(C)c1ccc(cc1)\C(=N/O)\c2ccccc2	5977	11
753959	predicted	6.7	2.00043451177402	inhibitor	molregno	753959	Cc1ccc(Oc2ccc(cc2)C(=N)NO)cc1C	4797	11
753959	predicted	6.7	2.00043451177402	inhibitor	molregno	753959	Cc1ccc(Oc2ccc(cc2)C(=N)NO)cc1C	4797	11
753959	predicted	6.7	2.00043451177402	inhibitor	molregno	753959	Cc1ccc(Oc2ccc(cc2)C(=N)NO)cc1C	4797	11
981971	actual	5.77	2.00043451177402	inhibitor	molregno	981971	Cc1ccc(NC(=O)N\C=C\c2occc2)cc1C	4754	19
951335	actual	5.726	2.00043451177402	inhibitor	molregno	951335	CN(C)c1ccc(NC(=O)Oc2ccccc2)cc1	5117	21
649977	predicted	5.65975	4.32941090897533	inhibitor	molregno	649977	CN(C)c1cccc(OC(=O)Nc2ccccc2)c1	4457	3
724636	actual	3	5.14017870316504	enhancer	molregno	724636	CCn1cc(\C=C\C(=O)c2ccc(O)cc2)c(C)n1	5431	13
832237	predicted	3.06366847500585	5.0968887792379	enhancer	molregno	832237	Cn1cccc1C(=O)NCC2COc3ccccc3O2	6025	7
949158	actual	3	5.01737409606942	enhancer	molregno	949158	COc1cc2CCN3COCC(=C3c2cc1OC)C#N	5401	17
2091479	predicted	4.50565371253886	3.01771648693587	inhibitor	molregno	2091479	CC(C)OC1(SC=C(C)N2C(=O)ON=C12)c3ccccc3	2489	4
1033337	actual	5.358	2.00043451177402	inhibitor	molregno	1033337	COc1ccccc1Nc2nc(cs2)C3(C)CCC(=O)O3	6518	8
969665	actual	3	5.47712125471966	enhancer	molregno	969665	CCOC(=O)C(=O)Nc1nc(c(CC)s1)c2ccccc2	6308	2
1084931	predicted	4.41014332933564	3.02840734818503	inhibitor	molregno	1084931	Cc1ccc(cc1)S(=O)(=O)Nc2c(C)cc(cc2C)[N+](=O)[O-]	4878	3
726577	actual	4.896	2.00043451177402	inhibitor	molregno	726577	COc1ccc(cc1)C(=O)NNS(=O)(=O)c2ccc(OC)cc2	6593	3
725129	actual	6.865	2.00043451177402	inhibitor	molregno	725129	CCCNC(=O)c1cc2c3ccccc3n(C)c2s1	5339	14
807457	actual	3	6.69019608002852	enhancer	molregno	807457	O=C(NCc1cccnc1)c2csc3CCCCc23	2921	6
1153637	predicted	3.06186921534969	5.02841008266336	enhancer	drug	TOLONIUM CHLORIDE	[Cl-].CN(C)c1ccc2nc3cc(C)c(N)cc3[s+]c2c1	3844	65
774260	actual	3	5.0871501757189	enhancer	molregno	774260	Cc1cc(C)n2nc3nc4CCCCc4cc3c2n1	4732	18
1163577	predicted	3.052062681485	5.23627098994033	enhancer	molregno	1163577	Cc1[nH]c2ccccc2c1c3ccnc(NCCO)n3	7540	2
1289178	predicted	3.58399733198032	5.40724806154305	enhancer	molregno	1289178	Cc1n[nH]c2ccc(cc12)c3cncc(OCCN)c3	8458	54
1308946	actual	4.45	2.00043451177402	inhibitor	molregno	1308946	CN(C)c1ccc(\C=N\NC(=O)c2ccccn2)cc1	5615	21
113788	predicted	4.339	3.6555246455641	inhibitor	molregno	113788	CCN1c2ncccc2N(C)C(=O)c3ccc(C)nc13	1075	2
700486	predicted	4.35470291411401	3.07078084639443	inhibitor	molregno	700486	CC(C)n1cc(c2cccc(O)c2)c3c(N)ncnc13	4535	6
2039973	predicted	4.4658269203355	3.12330083311248	inhibitor	molregno	2039973	Oc1ccc2[nH]c3ncnc(N4CCCCC4)c3c2c1	11295	2
967030	actual	4.771	2.00043451177402	inhibitor	molregno	967030	O=C(NN=C1CCCC1)c2cc([nH]n2)c3ccccc3	5684	4
2040289	predicted	4.48750580367635	2.86134287935425	inhibitor	molregno	2040289	Cl.OC1CCCN(C1)c2ncnc3[nH]c4ccc(O)cc4c23	11297	2
1606000	predicted	4.37012583758303	3.50153850378082	inhibitor	molregno	1606000	Cc1ccccc1OC\C(=N\NC(=O)c2ccncc2)\N	9414	2
1606000	predicted	4.37012583758303	3.50153850378082	inhibitor	molregno	1606000	Cc1ccccc1OC\C(=N\NC(=O)c2ccncc2)\N	9414	2
1606000	predicted	4.37012583758303	3.50153850378082	inhibitor	molregno	1606000	Cc1ccccc1OC\C(=N\NC(=O)c2ccncc2)\N	9414	2
1680570	actual	3	6.69019608002852	enhancer	molregno	1680570	CN(\N=C\C=C\c1ccccc1)C2=CC(=O)N(C)C(=O)N2	5463	10
613486	predicted	4.40693369300393	2.57703039965017	inhibitor	molregno	613486	Cc1cc(O)ccc1NC(=O)c2cc(NC3CC3)ncn2	4266	2
2040272	predicted	4.5404965144459	3.39420382986585	inhibitor	molregno	2040272	OC1CCCN(C1)c2ncnc3[nH]c4ccc(O)cc4c23	11297	2
2040312	predicted	4.5404965144459	3.39420382986585	inhibitor	molregno	2040312	O[C@@H]1CCCN(C1)c2ncnc3[nH]c4ccc(O)cc4c23	11297	2
902626	actual	3	5.10473535052001	enhancer	molregno	902626	COc1ccc(OC)c(Nc2nc(cs2)c3sc(N)nc3C)c1	6152	22
324162	predicted	4.7204803813392	2.58010004906111	inhibitor	molregno	324162	COc1cc(\C=N\NC(=O)c2cc([nH]n2)C3CC3)ccc1O	2516	4
46072	predicted	4.6605	3.62987650216661	inhibitor	molregno	46072	CCCN1C(=O)N(C)c2[nH]c(nc2C1=O)c3ccc(O)cc3	463	4
1760802	predicted	3.2263827785499	5.18261772404189	enhancer	molregno	1760802	CCOC(=O)C1C(N=C(NC(=O)C)NC1=O)c2ccccc2[N+](=O)[O-]	9823	2
2053091	predicted	3.25213028919892	5.13658500377916	enhancer	molregno	2053091	[O-][N+](=O)c1oc(CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-])cc1	6165	4
600932	predicted	4.72067228528791	3.40694419989477	inhibitor	molregno	600932	Cc1cccc(C)c1Sc2oc3nc(N)nc(N)c3c2C	1996	4
969328	predicted	3.8774950598321	5.60627978521695	enhancer	molregno	969328	CC(C)Sc1nc(O)c2cnn(c3ccc(C)cc3)c2n1	6244	2
577439	predicted	4.63645	3.11474128662656	inhibitor	molregno	577439	N#Cc1nc(NC2CCCC2)nc(Nc3ccccc3)n1	3900	3
2039925	predicted	4.56217535913891	2.00043451177402	inhibitor	molregno	2039925	Cl.Cl.NC1CCN(C1)c2ncnc3[nH]c4ccc(cc4c23)C(=O)N	11294	2
2014523	predicted	4.54971968632009	3.62419265638373	inhibitor	molregno	2014523	COc1nc(CO)ncc1c2cc3nc(N)nc(N)c3cc2C	11288	2
1682528	predicted	5.394	2.68698730272313	inhibitor	molregno	1682528	COc1ccc(\C=N\n2c(S)nnc2c3cc(C)[nH]n3)cc1OC	6313	6
1681279	actual	5.394	2.00043451177402	inhibitor	molregno	1681279	COc1cccc(\C=N\n2c(S)nnc2c3cc(C)[nH]n3)c1OC	6313	5
195032	predicted	4.31125	3.93107288468474	inhibitor	molregno	195032	Nc1nc(N)c2CC(CNc3ccc(cc3)C(=O)O)C(=O)Nc2n1	1362	2
1140573	predicted	4.290125	3.05362423702236	inhibitor	molregno	1140573	Cc1cc(C)c2c(N)c(sc2n1)C(=O)N\N=C\c3cncn3C	7457	2
691275	predicted	3.55166666666667	6.29700737451562	enhancer	molregno	691275	COC1=CC(=O)C2C(C1=O)C3=C(CC(C)O3)C(=C2O)C	4512	3
1004401	actual	5.691	2.00043451177402	inhibitor	molregno	1004401	Brc1oc(CN2CCN(CC2)c3ccccc3)cc1	6774	7
754981	predicted	6.128	2.00043451177402	inhibitor	molregno	754981	CCN(CC)c1ccc(NC(=O)c2oc(Br)cc2)cc1	5314	26
861648	predicted	4.419	2.37808918294897	inhibitor	drug	CLIMBAZOLE	CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2	4756	6
497829	predicted	3.05116327764749	5.08546369258037	enhancer	molregno	497829	CN(C)C(=O)N(Cc1occc1)Cc2cc(Cl)ccc2O	3556	3
894885	actual	3	4.98262590393058	enhancer	molregno	894885	[O-][N+](=O)c1ccc(C(=O)OCC(=O)N2CCCCCC2)c(Cl)c1	6504	7
192896	predicted	4.62647488115812	2.80114559169218	inhibitor	molregno	192896	Clc1ccccc1Cc2nc(NC(=O)NN3CCOCC3)cs2	1610	3
1205536	predicted	4.31621968632009	3.00544976053581	inhibitor	molregno	1205536	CC(C)C(N)c1csc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)n1	7879	7
1567826	predicted	4.5532261159038	3.11532902423783	inhibitor	molregno	1567826	Cc1nc(NC(=O)C(C)(C)CC(F)(F)F)sc1c2ccc(N)nc2	9246	17
995026	actual	3	5	enhancer	molregno	995026	Fc1cnc(nc1NCc2ccccc2)N3CCOCC3	5517	6
924522	actual	5.441	2.00043451177402	inhibitor	molregno	924522	[Br-].CCc1ccc(cc1)c2csc3N(CC[n+]23)C(=O)C	5649	19
243292	predicted	6.19675	3.0404797040309	inhibitor	molregno	243292	CC(C)NC(=O)c1[nH]c2cccc3C(=O)NCCc1c23	1215	2
630458	predicted	4.43378519325023	3.16138939577282	inhibitor	molregno	630458	COC(=O)c1cc2c(N)c3CCCCc3nc2nc1C	4400	4
412019	predicted	4.48392602890676	4.41864946203496	inhibitor	molregno	412019	CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)N(C)C	3119	2
988684	actual	6.143	2.00043451177402	inhibitor	molregno	988684	Nc1ccc(cc1)N2CCN(CC2)C(=O)c3occc3	4936	16
203411	predicted	4.477	2.97278055973882	inhibitor	molregno	203411	OC1CCN(CC1)c2ccc(nn2)c3ccc(O)cc3	592	2
1696834	actual	3	5.21260809288144	enhancer	molregno	1696834	C\C(=N\NS(=O)(=O)c1ccc(C)c(C)c1)\c2ccncc2	6974	3
965528	predicted	4.35043085052513	4.5114546439217	inhibitor	molregno	965528	Cc1cc(C)c(cc1C)C(=O)CSc2nnc(C)c(O)n2	4821	4
1699281	actual	6.316	2.00043451177402	inhibitor	molregno	1699281	COc1ccc(\C=N\Nc2ccccn2)c(OC)c1OC	4850	17
2078303	predicted	4.48121787945391	2.62083826831375	inhibitor	molregno	2078303	CC(C)OC(=O)C1=C(C)Nc2nccn2C1c3occc3	11486	2
1020941	predicted	3.05467465790119	5.06252579991706	enhancer	molregno	1020941	Cc1ccc(C(=O)Cn2nc(C)c(c2C)[N+](=O)[O-])c(C)c1	5920	5
750551	actual	3	5.28806501849961	enhancer	molregno	750551	CN(C)CCNS(=O)(=O)c1ccc2NC(=O)c3cccc1c23	6873	3
262404	predicted	3	5.16864709718131	enhancer	molregno	262404	O[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C3(C1)SCCS3	1562	2
1685208	actual	6.08	2.00043451177402	inhibitor	molregno	1685208	COc1ccc(c(OC)c1)S(=O)(=O)N\N=C(\C)/c2ccncc2	7303	3
176851	predicted	5.003	2.83969517374167	inhibitor	molregno	176851	Cc1ccc(cc1)C(=O)NC(=N)NCCc2cccs2	2002	3
918471	actual	3	5.12240640009291	enhancer	molregno	918471	Cc1ccc(N=C(S)Nc2ncccc2C)c(C)c1	5892	15
1585160	predicted	3.03367464347437	4.98189428012161	enhancer	molregno	1585160	CN(Cc1ccc(C)cc1)c2cc(C)nc3ncnn23	9349	2
2089648	predicted	4.37247443181818	3.3105443734076	inhibitor	molregno	2089648	CCCCc1cc(nc(N)n1)c2c[nH]c3ncccc23	11604	12
2090747	predicted	3.02244976231624	5.2814731806688	enhancer	molregno	2090747	CN[C@H]1CCN(C1)c2nc(N)nc3c2oc4ccccc34	7942	2
1262216	predicted	3.02244976231624	5.2814731806688	enhancer	molregno	1262216	CN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ccccc34	7942	2
240820	predicted	4.953	3.59074896007244	inhibitor	molregno	240820	CCN1c2nc(NC)ccc2N(C)C(=O)c3cccnc13	1075	2
1303026	predicted	3.06942535913891	5.5315660410686	enhancer	molregno	1303026	Br.NC(=O)\N=C\1/NCCC(=O)N1CCc2c[nH]c3ccccc23	8230	2
2085318	predicted	3.18753063169585	5.09620209227233	enhancer	molregno	2085318	O=S(=O)(N1CCCC(Cn2ccnc2)C1)c3ccc4nsnc4c3	11570	2
2085317	predicted	3.18753063169585	5.09620209227233	enhancer	molregno	2085317	O=S(=O)(N1CCCC(Cn2ccnc2)C1)c3cccc4nsnc34	11570	2
939040	predicted	3.18835469673687	5.40787609259656	enhancer	molregno	939040	CCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C)cc3)c(O)n2n1	6688	2
1169819	predicted	3.07619249292647	5.47073348312731	enhancer	molregno	1169819	Nc1ncnc2c1c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4ccc[nH]4	67	12
1623507	predicted	4.31972334135642	2.80370592265445	inhibitor	molregno	1623507	Nc1nc(N)c2c(cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c4ccsc4	67	8
810017	predicted	3.03187893946736	5.35339767092399	enhancer	molregno	810017	CCOC(=O)c1c2CCCCc2sc1NC(=O)Cn3cnc(n3)[N+](=O)[O-]	4953	8
988856	actual	3	5.10473535052001	enhancer	molregno	988856	COC(=O)c1c2CCC(C)Cc2sc1NC(=O)Cn3cnc(n3)[N+](=O)[O-]	4953	17
2031346	predicted	5.15443369300393	3.13868686301734	inhibitor	molregno	2031346	CC(C)Nc1nc(cc2N=CN(C)C(=O)c12)c3cnc(C)s3	10904	2
489493	predicted	4.543685884818	3.29424790387574	inhibitor	molregno	489493	CCCc1c(Sc2ccccc2)[nH]c3nc(N)nc(N)c13	2927	6
489750	predicted	4.847810884818	3.10648228264456	inhibitor	molregno	489750	CC(C)c1c(Sc2ccccc2)[nH]c3nc(N)nc(N)c13	2927	6
1520659	predicted	3.17310978429427	4.99667748464564	enhancer	molregno	1520659	Nc1nc2cc3CCN(Cc4cnc[nH]4)CCc3cc2s1	9084	3
650171	predicted	4.45390722323356	3.05200897110001	inhibitor	molregno	650171	NS(=O)(=O)c1ccc(Nc2nc(nc3[nH]cnc23)N4CCOCC4)cc1	4442	15
1058060	predicted	4.6013094734352	4.64180549266144	inhibitor	molregno	1058060	COc1ccc(cc1)c2[nH]nnc2c3nc(nn3COCCO)C(=O)N	1240	2
2087205	predicted	4.46900033481416	2.77892408507587	inhibitor	molregno	2087205	Cc1cc(C)c(Nc2cccc(O)c2)c(C)c1	1498	2
920616	predicted	4.29540772456084	2.86794064296384	inhibitor	molregno	920616	CCc1ccc(CNc2ccc(O)cc2)cc1	3258	47
1004860	actual	5.75	2.00043451177402	inhibitor	molregno	1004860	O.CN(C)Cc1ccccc1Sc2ccc(O)cc2O.OC(=O)\C=C/C(=O)O	7051	4
573474	predicted	4.35665184104468	2.25141708518113	inhibitor	molregno	573474	CCOC(=O)c1c(C)c(sc1NC)c2ccccc2	4013	2
903959	actual	3	5.19426522798427	enhancer	molregno	903959	COc1ccc(OC)c(c1)n2c(C)cc(C=O)c2C	6439	4
992967	actual	3	5.47712125471966	enhancer	molregno	992967	COc1cc2C(C)CC(C)(C)N3C(=O)C(=O)c(c1)c23	6353	13
962451	actual	5.507	2.00043451177402	inhibitor	molregno	962451	Cc1ccc(cc1)S(=O)(=O)Nc2cc(C)c(O)cc2C	4878	8
835402	predicted	6.159	2.00043451177402	inhibitor	molregno	835402	Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc2ccc(O)cc2	4878	5
1018226	predicted	6.033	2.00043451177402	inhibitor	molregno	1018226	Cc1cc(C)c(cc1C)S(=O)(=O)Nc2ccc(O)cc2	4878	5
99285	predicted	3	5.06083211694751	enhancer	molregno	99285	Cn1nc(cc1NC(=O)Nc2cc(Br)cc(Br)c2)C(C)(C)C	2110	2
44410	predicted	4.56995251201096	2.91261328693669	inhibitor	molregno	44410	CCCCN1CCc2c(N)c3ccc(Br)cc3nc12	1474	2
500432	predicted	4.78178203769356	2.75174548425626	inhibitor	molregno	500432	C[C@H]1CN2C(=O)Nc3ccc(Br)c(CN1C=C(C)C)c23	1147	2
423407	predicted	3.01359401256452	5.09203809375631	enhancer	molregno	423407	OCCNC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N3CCCC3	3172	2
124262	predicted	3	5.21894771521284	enhancer	molregno	124262	CN1CCC/C/1=N\CCSc2c[nH]c3ccc(Cl)cc23	236	2
500227	predicted	3.37575307846122	4.99669158984201	enhancer	molregno	500227	C[C@H]1CN2C(=S)Nc3cc(Cl)cc(CN1C=C(C)C)c23	1147	2
500092	predicted	3.37575307846122	4.99669158984201	enhancer	molregno	500092	CC1N(CCN2C(=S)Nc3cc(Cl)cc1c23)C=C(C)C	1147	2
500091	predicted	3.37575307846122	5.2036970910091	enhancer	molregno	500091	CC1N(CCN2C(=S)Nc3ccc(Cl)c1c23)C=C(C)C	1147	2
895201	actual	3	5.23113882538659	enhancer	molregno	895201	Nc1nc(CSc2ccc(Cl)cc2)nc(n1)N3CCCCC3	5859	10
184681	predicted	4.72196417886314	3.33752722696189	inhibitor	molregno	184681	FC(F)(F)C(=O)CCCCCCC(=O)Nc1ccccc1	269	15
322249	predicted	3	5.04245593495951	enhancer	molregno	322249	C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)C(F)(F)F.OC(=O)C(F)(F)F	2481	3
288593	predicted	4.36090463885564	3.53902543184322	inhibitor	molregno	288593	CCn1nc(c2CN(C)CCc12)c3ccc(F)cc3.CS(=O)(=O)O	1427	4
568808	predicted	5.04531616237	2.80347790705087	inhibitor	molregno	568808	CC(C)(C)OC(=O)N1[C@@H](CSC1c2cc(F)ccc2O)C(=O)O	3985	5
262143	predicted	4.75	2.54496730869596	inhibitor	molregno	262143	CC(C)\N=C/1\CCc2c1n(C)c3ccccc23	342	2
108586	predicted	4.56445532420874	4.27743117308279	inhibitor	molregno	108586	[I-].COc1ccc2c(c1)c(CCNC(=O)C)cc[n+]2C	1018	3
958174	predicted	3.63097460456153	5.1649631358017	enhancer	molregno	958174	Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)O	6676	4
1271460	predicted	4.54236723901224	3.78214948498696	inhibitor	molregno	1271460	CC[C@H](CO)NC(=O)Nc1cccc2ccccc12	674	2
840438	actual	5.351	2.00043451177402	inhibitor	molregno	840438	CN(C)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	5009	12
775474	actual	3	5.06963592814139	enhancer	molregno	775474	OC(=O)CC1N(C\C=C\c2ccccc2)CCNC1=O	6533	5
775474	actual	3	5.06963592814139	enhancer	molregno	775474	OC(=O)CC1N(C\C=C\c2ccccc2)CCNC1=O	6533	5
944841	actual	3	8.99995656838041	enhancer	molregno	944841	COc1ccc(OC)c2nc(O)c(CCNC(=O)C)cc12	5268	5
763822	actual	3	5.17609125905568	enhancer	molregno	763822	COC(=O)c1cc2ccsc2n1CC(=O)NCC3CCCO3	6998	2
747271	actual	5.624	2.00043451177402	inhibitor	molregno	747271	Cl.CC(C)CC(=O)Nc1ccc(cc1)c2csc(C)n2	5893	16
138154	predicted	4.24379524023939	5.01019587199633	enhancer	molregno	138154	CCOC(=O)c1c(C)nc2c(cnn2CCCC#C)c1N	1576	17
1102848	actual	5.432	2.00043451177402	inhibitor	molregno	1102848	O=C(Nc1ccccc1N2CCCC2)C3=NNC(=O)CC3	7253	4
883845	predicted	6.066	2.00043451177402	inhibitor	molregno	883845	CCCC(=O)Nc1ccc(cc1)c2csc(NNC(=O)C)n2	5759	9
2043776	predicted	3.01143937264017	5.36093208231075	enhancer	molregno	2043776	OC(=O)CSc1nnc([nH]1)c2cccc(c2)N3CCCCC3	11309	2
995087	actual	3	5.34748739690298	enhancer	molregno	995087	Cc1cc(nn1CCCC(=O)NCc2ccccc2)[N+](=O)[O-]	6432	4
231954	predicted	3.8585594734352	5.12449724534118	enhancer	molregno	231954	NC(=N)c1ccc(cc1)C2=NOC(CC(=O)NCCC(=O)O)C2.OC(=O)C(F)(F)F	498	3
258677	predicted	3.8585594734352	5.05165146893417	enhancer	molregno	258677	NC(=N)c1ccc(cc1)C2=NO[C@H](CC(=O)NCCC(=O)O)C2.OC(=O)C(F)(F)F	498	3
258679	predicted	3.8585594734352	5.05165146893417	enhancer	molregno	258679	NC(=N)c1ccc(cc1)C2=NO[C@@H](CC(=O)NCCC(=O)O)C2.OC(=O)C(F)(F)F	498	3
1687251	actual	3	5.78837041556533	enhancer	molregno	1687251	COc1ccc(\C=N\N(C)C2=CC(=O)N(C)C(=O)N2)cc1OC	5463	9
678135	predicted	3.16312815077426	5.54644310374509	enhancer	molregno	678135	Cl.[Zn+].COC1C(N)Cn2c1c(COC(=N)[O-])c3C(=O)C(=C(C)C(=O)c23)N	270	2
855887	actual	3	5.01737409606942	enhancer	molregno	855887	CCCCC(Sc1nc(N)c(NC(=O)c2occc2)c(O)n1)C(=O)O	6961	2
878512	actual	3	8.99995656838041	enhancer	molregno	878512	COc1ccc(NC(=O)C2=NN(C3CCS(=O)(=O)C3)C(=O)CC2)cn1	5651	4
1684060	actual	3	8.99995656838041	enhancer	molregno	1684060	CCNC(=O)O\N=C\1/CCCCC1c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]	6748	11
1992451	predicted	3	6.57050810148699	enhancer	molregno	1992451	OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccc4NCCc4c3	422	3
1992450	predicted	3	5.7025852319306	enhancer	molregno	1992450	OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccc4CNCc4c3	422	3
879134	actual	5.397	2.00043451177402	inhibitor	molregno	879134	CC(NC(=O)c1cccc(C)c1)c2nnc(S)n2CC=C	5455	7
758315	predicted	5.06468700732485	2.25653585158313	inhibitor	molregno	758315	CC(NC(=O)c1ccc(C)cc1)c2nnc(S)n2CC=C	5455	6
901118	predicted	4.65750757575758	2.3014166827408	inhibitor	molregno	901118	CC(NC(=O)c1ccccc1C)c2nnc(S)n2CC=C	5455	5
861496	predicted	4.47075	2.56386366264532	inhibitor	molregno	861496	CCCCCSc1nnc2c3cccc(C)c3[nH]c2n1	6234	5
228204	predicted	3.9049351965462	5.31822549741598	enhancer	molregno	228204	OCCN1CCN(CC1)c2nc3cccnc3n4ccnc24	159	3
1625222	predicted	3	5.08606160049775	enhancer	molregno	1625222	CN1CCN(CC1)c2cc(nc(N)n2)c3ccc(cc3)[N+](=O)[O-]	9513	2
2074643	predicted	4.48094561886303	2.75487723587	inhibitor	molregno	2074643	C[C@](CCC=O)(C=C)\C=C\c1ccc(O)cc1	11459	6
1560195	predicted	3.00673492869487	5.05987481245141	enhancer	drug	2-OXOALANTOLACTONE	C[C@H]1CC(=O)C[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12	9219	2
466640	predicted	4.78624510115937	2.95530714631712	inhibitor	drug	DESACYLCYNAROPICRIN	O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13	3347	3
370831	predicted	3.08571385768586	5.11638733387107	enhancer	drug	MONODICTYSIN A	Cc1cc(O)c2C(=O)[C@H]3[C@@H](O)C[C@H](O)[C@H](O)[C@@]3(C)Oc2c1	2828	5
967995	predicted	3.03183643600732	5.55658894273378	enhancer	molregno	967995	Cl.CN(C1CCN(C)CC1)c2ncnc3ccc(Br)cc23	5682	9
967995	predicted	3.03183643600732	5.55658894273378	enhancer	molregno	967995	Cl.CN(C1CCN(C)CC1)c2ncnc3ccc(Br)cc23	5682	9
127923	predicted	4.34510764682667	2.02553276911473	inhibitor	molregno	127923	COc1c(Cl)cc(Cl)c(O)c1C(=O)NC[C@@H]2CCCN2CCF	1274	6
894002	actual	3	5.10473535052001	enhancer	molregno	894002	CCOC(=O)N1CCC(CC1)NC(=O)c2ccc(Cl)cc2	6715	2
393395	predicted	4.29889614065556	2.87373025051506	inhibitor	molregno	393395	CC(=O)Nn1c(Cc2csc(NCCC(=O)O)n2)nnc1SCC(=O)NNC(=O)CCl	2978	3
1448139	predicted	4.55806616237	2.90560147247775	inhibitor	molregno	1448139	OC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1	8870	3
614057	predicted	3.05290739610867	5.09242058101513	enhancer	drug	ARTANOMALIDE B	C[C@]1(O)[C@@H](Cl)[C@@H]2O[C@]23[C@H]1[C@H]4OC(=O)C(=C)[C@@H]4CC[C@]3(C)O	3347	2
403628	predicted	3	5.19713138074534	enhancer	molregno	403628	CC(C)c1ccc(SC(F)(F)C(=O)N2CCOCC2)cc1	3057	2
1744559	predicted	4.72261968632008	3.38117391437228	inhibitor	molregno	1744559	FC(F)(F)C(=O)NCCc1ccc(cc1)N2CCCCC2	9652	2
999937	actual	5.299	2.00043451177402	inhibitor	molregno	999937	CC(N1CCCCC1)c2nnc(S)n2c3ccc(F)cc3	4801	9
1757087	predicted	4.30105436050738	3.28609283139188	inhibitor	molregno	1757087	CCN1CCN2C(C1)Cc3c[nH]c4cccc2c34	9807	2
981148	actual	3	6.12338490853968	enhancer	molregno	981148	CN1C2CCC1CC(C2)NC(=O)c3ccc(cc3)[N+](=O)[O-]	1019	5
988624	actual	3	8.99995656838041	enhancer	molregno	988624	COc1ccc(NC(=O)NCc2cccn2C)c(OC)c1	5695	8
921882	actual	5.284	2.00043451177402	inhibitor	molregno	921882	CCN(CC)C(=O)c1csc(Nc2ccc(C)cc2)n1	6249	10
747338	actual	5.359	2.00043451177402	inhibitor	molregno	747338	Cl.Cc1cc(nc(N)n1)N2CCN(CC2)c3ccccc3	788	5
747338	actual	5.359	2.00043451177402	inhibitor	molregno	747338	Cl.Cc1cc(nc(N)n1)N2CCN(CC2)c3ccccc3	788	5
1543748	actual	6.642	2.00043451177402	inhibitor	molregno	1543748	Cc1ccc(N\N=C(/C#N)\C(=N)N2CCCCC2)cc1	5805	20
308952	predicted	3.22952058470425	5.34204461729876	enhancer	molregno	308952	Cc1nc(\N=C(/N)\NCCc2ccccc2)nc(C)c1O	2408	2
1543694	predicted	7.113	2.00043451177402	inhibitor	molregno	1543694	COc1ccc(N\N=C(/C#N)\C(=N)N2CCCCC2)cc1	5805	12
875806	actual	5.409	2.00043451177402	inhibitor	molregno	875806	CN1C(=O)NC(=O)C(=C1N)N2CCN(CC2)c3ccccc3	5309	3
927560	actual	3	5.05217801166507	enhancer	molregno	927560	COc1ccc(OC)c(NC(=N)Nc2nc(C)cc(C)n2)c1	5775	4
927560	actual	3	5.05217801166507	enhancer	molregno	927560	COc1ccc(OC)c(NC(=N)Nc2nc(C)cc(C)n2)c1	5775	4
927560	actual	3	5.05217801166507	enhancer	molregno	927560	COc1ccc(OC)c(NC(=N)Nc2nc(C)cc(C)n2)c1	5775	4
1277683	predicted	4.41296519637942	3.2520677662235	inhibitor	molregno	1277683	CCCCC#Cc1nc2c(N)ncnc2n1[C@@H]3OC[C@@H](O)[C@H]3O	967	4
478453	predicted	3.04197610448911	5.16730216681509	enhancer	molregno	478453	COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(=O)N	3414	3
93704	predicted	4.741	3.37322695204437	inhibitor	molregno	93704	COc1ccc2CCC3CC=CCC3(N)c2c1	397	8
581635	predicted	4.29463804338049	2.51406141165757	inhibitor	molregno	581635	CCC(CC)Nc1ccc(O)c2ccccc12	4050	2
1610004	predicted	4.36388642950058	3.18552104510941	inhibitor	molregno	1610004	Cl.Oc1cccc2C[C@@H]3[C@@H](Cc12)OCCN3CC=C	9435	3
231451	predicted	3	5.44446157914345	enhancer	molregno	231451	CC(C)Oc1ccc2occ(CCNC(=O)C)c2c1	2233	2
1175677	predicted	3	5.27018389561211	enhancer	molregno	1175677	CCOc1cc(cc(c1)c2c(C)onc2C)C(C)O	7645	4
568801	predicted	4.38328063169585	2.80347790705088	inhibitor	molregno	568801	CC(C)(C)OC(=O)N1[C@@H](CSC1c2ccccc2)C(=O)O	3985	5
2078514	predicted	4.60340541246803	3.0417102479542	inhibitor	molregno	2078514	C\C(=C/c1cc(cs1)C2CCC(=C)CC2)\C(=O)N	11495	4
145240	predicted	4.33425	4.84191343302752	enhancer	molregno	145240	CC(C)(C)C1CSC(SC1)c2ccc(cc2)C#N	118	17
175134	predicted	4.45224196201304	2.47540895797849	inhibitor	molregno	175134	CC1CCC(=CC1)Cc2cccc(C)c2	56	2
1012413	predicted	4.47695479476651	2.50589133296892	inhibitor	molregno	1012413	CCOC(=O)N1CCN(CC(=O)Nc2cccc(Br)c2)CC1	6850	4
1951995	predicted	4.60097122207695	3.27384596622881	inhibitor	molregno	1951995	Cl.CC(=O)NCC[C@@H]1CNCCO[C@H]1c2ccc(Cl)c(Cl)c2	10771	4
1377171	predicted	3.15107526975295	5.05596010957722	enhancer	drug	ZACOPRIDE HYDROCHLORIDE	Cl.COc1cc(N)c(Cl)cc1C(=O)NC2CN3CCC2CC3	934	2
868836	actual	3	5	enhancer	molregno	868836	COc1ccc(Cl)cc1N=C(S)NCCCN2CCCC2=O	5744	5
843849	predicted	4.35042383244351	2.76088749590839	inhibitor	molregno	843849	ClCCCC(=O)NC(=S)Nc1ccc(cc1)N2CCOCC2	5922	11
1514284	predicted	4.35473197395685	2.58700404526446	inhibitor	molregno	1514284	CCCCCCCN1C(=S)NN=C1c2cccc(Cl)c2	9046	2
1165545	predicted	4.28612071433832	2.82599219848616	inhibitor	molregno	1165545	C[C@H]1O[C@H]([C@H](O)[C@H]1Cl)n2cnc3c(N)nc(OC4CCCC4)nc23	67	3
97710	predicted	3	5.2946333862808	enhancer	molregno	97710	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@@H]([C@@H](OS(=O)(=O)C(F)(F)F)C2=O)S(=O)(=O)C1(C)C	2096	2
183981	predicted	4.57779550898233	4.06516197691728	inhibitor	molregno	183981	CCc1cc(ccc1F)[C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C	272	2
1357132	predicted	5.03175	3.46129401074345	inhibitor	molregno	1357132	CC(C(=O)O)c1ccc(NC2CCCCC2)cc1F	8600	3
831447	actual	3	4.98262590393058	enhancer	molregno	831447	C(Cn1cnc2ccccc12)C3CCCCC3	5098	14
1000012	actual	3	6.27875360095283	enhancer	molregno	1000012	CCS(=O)(=O)NCc1ccc2[nH]c3CCCCc3c2c1	4765	15
317419	predicted	4.40170661472609	2.47699021843939	inhibitor	molregno	317419	CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O	140	3
245100	predicted	4.695	3.5711233057911	inhibitor	molregno	245100	Oc1ccc(CCNC(=O)CCC2CCC(=O)N2)cc1	1428	2
991093	actual	3	5.0871501757189	enhancer	molregno	991093	O=C(N1CCOCC1)c2cccc(c2)S(=O)(=O)N3CCOCC3	5220	4
1088994	actual	3	6.12338490853968	enhancer	molregno	1088994	CCN(C1CCCCC1)C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-]	7210	5
923594	actual	3	5.10473535052001	enhancer	molregno	923594	CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-]	6356	6
434445	predicted	3.3712425088634	5.16106790290733	enhancer	molregno	434445	COC(=O)CCc1sc[n+](Cc2ccc(C)nc2N)c1C	3219	2
434602	predicted	3.3712425088634	5.12494718239631	enhancer	molregno	434602	CC(=O)OCCc1sc[n+](Cc2ccc(C)nc2N)c1C	3219	2
56190	predicted	3.14031956002496	5.11134103968069	enhancer	molregno	56190	COC1=CC(=O)c2c(C1=O)c(COP(=O)(N)N3CCOCC3)cn2C	1027	8
646341	predicted	3.04974250108401	5.31810731333491	enhancer	molregno	646341	O=C1CCC(=NN1CN2CCNCC2)c3ccccc3	4423	2
1298853	predicted	4.69418540705996	2.35164999037672	inhibitor	molregno	1298853	CC(C)c1cc(\C=N\NC(=O)C)c(O)c(\C=N\NC(=O)C)c1	5610	10
956142	actual	4.919	2.00043451177402	inhibitor	molregno	956142	COc1cccc(c1)n2c(S)nnc2CNC(=O)OC(C)(C)C	6791	8
1004055	actual	3	5.10473535052001	enhancer	molregno	1004055	O=C(CN1C(=O)CSc2ncccc12)NCCN3CCOCC3	6936	3
1992445	predicted	3.00575016740708	5.41973810691465	enhancer	molregno	1992445	CNCc1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)cc1	422	3
1992446	predicted	3.00575016740708	5.41973810691465	enhancer	molregno	1992446	CNCc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)c1	422	3
568866	predicted	4.34322204485089	2.8872599024906	inhibitor	molregno	568866	ONC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)\C=C\c1ccccc1	3994	2
552651	predicted	4.32309797677964	2.48128200470338	inhibitor	molregno	552651	Cl.CN1CCN(CC1)C(=N)Nc2nnc(s2)c3ccccc3C	1366	2
1442954	predicted	3.40636578729754	5.08692443673333	enhancer	molregno	1442954	CC1=NN(c2nc(N)nc(CN3C=CC(=O)C(=C3)S(=O)(=O)N)n2)C(C)(C)C1	8174	5
393387	predicted	4.29889614065556	2.58249833386972	inhibitor	molregno	393387	CC(=O)NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)C	2978	3
1606032	predicted	3.14399174560865	5.53709079512682	enhancer	molregno	1606032	[Br-].C[N+]1(C)[C@@H]2C[C@@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)C(O)c4cccs4	9417	2
2074644	predicted	4.68131616237	2.41653706907586	inhibitor	molregno	2074644	C[C@](CCCO)(C=C)\C=C\c1ccc(O)cc1	11460	6
402518	predicted	4.43986244057906	2.68575272321551	inhibitor	molregno	402518	OC(=O)c1c(O)cccc1CCC2CCCCC2	3023	3
1068076	predicted	4.06288052999656	5.19781120880136	enhancer	drug	CHLORAJAPOLIDE D	CC1=C2C[C@@H]3[C@@](C)(C[C@@H]2OC1=O)[C@@H]4C[C@@H]4[C@]3(O)CO	458	9
145929	predicted	3.06528220889032	5.26125848479564	enhancer	molregno	145929	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NN4CCCC(O)C4)nc(Cl)nc23	67	5
347734	predicted	3	5.19499145132843	enhancer	molregno	347734	CC(C)C[C@H]1C[C@@H](Cl)C[C@H](O1)c2ccccc2	2686	4
145250	predicted	4.33425	3.1327672782519	inhibitor	molregno	145250	CC(C)(C)C1CSC(C)(SC1)c2ccc(I)cc2	118	17
1360826	predicted	4.28290981939816	3.58035878009285	inhibitor	molregno	1360826	Cl.CC(C)(C)NCC(=O)Nc1cccc2NC(=O)CCc12	8622	2
787186	predicted	4.33291322105463	2.92708445333906	inhibitor	molregno	787186	CC(C)OCC(O)CCc1nnc(S)n1c2ccccc2	6798	4
1623125	predicted	4.4225	3.20920242863529	inhibitor	molregno	1623125	CN1CCc2c(C1)sc(NC(=O)C3CCCC3)c2C(=O)N	6555	3
733886	actual	3	5.12240640009291	enhancer	molregno	733886	CCCCCCCC(=O)NNC(=O)c1ccc(cc1)[N+](=O)[O-]	6521	5
875430	actual	3	5.05217801166507	enhancer	molregno	875430	CC(C)(C)CC(C)(C)NC1=NS(=O)(=O)c2cc(ccc12)[N+](=O)[O-]	6488	7
736533	actual	5.949	2.00043451177402	inhibitor	molregno	736533	CN(C)c1ccc(cc1)C(=S)N2CCN(CC2)C(=O)C	3475	9
986148	actual	6.359	2.00043451177402	inhibitor	molregno	986148	CNc1nc(N)c(s1)C(=O)C23CC4CC(CC(C4)C2)C3	5178	12
167752	predicted	3.05344454022453	5.17656565440866	enhancer	molregno	167752	CCCCOC(=O)OCC1OC(CC1N=[N+]=[N-])N2C=C(C)C(=O)NC2=O	612	3
314475	predicted	3.00575016740708	4.98109523325718	enhancer	molregno	314475	CNC(=O)COC(=O)[C@H](CCC(=O)N)\N=C(/S)\Nc1ccc(cc1)S(=O)(=O)N	2446	3
1102733	predicted	3.7479513323855	6.65791360839607	enhancer	molregno	1102733	C[C@H]1[C@H](C[C@@H]2C[C@@H](N=C3NC[C@H]1N23)[C@@H](O)c4cc(O)nc(O)n4)OS(=O)(=O)O	7276	6
971717	actual	5.233	2.00043451177402	inhibitor	molregno	971717	Cl.O=C(CCN1CCCCCC1)c2ccccc2	5773	7
1218327	predicted	4.67475	2.41083929045658	inhibitor	molregno	1218327	CC1CCCN(CCC(=O)c2ccccc2)C1	7828	4
801487	actual	3	4.98262590393058	enhancer	molregno	801487	Cl.COC(=O)C(N1CCCCCC1)c2ccccc2	4990	6
801487	actual	3	4.98262590393058	enhancer	molregno	801487	Cl.COC(=O)C(N1CCCCCC1)c2ccccc2	4990	6
801487	actual	3	4.98262590393058	enhancer	molregno	801487	Cl.COC(=O)C(N1CCCCCC1)c2ccccc2	4990	6
546648	predicted	3.00057196863201	5.01395958090695	enhancer	molregno	546648	Cl.CCOC(=O)[C@]1(CC1CN(C)C)c2ccccc2	851	2
1266109	predicted	4.41395805303911	2.84331138393287	inhibitor	molregno	1266109	CCCCCCCCN1Sc2ccccc2C1=O	1553	3
167627	predicted	3.17997340787837	5.00192297972264	enhancer	molregno	167627	CCCN(CCc1ccsc1)CCc2ccsc2	1196	3
168357	predicted	3.17997340787837	5.00192297972264	enhancer	molregno	168357	CCCN(CCc1ccsc1)CCc2cccs2	1180	3
283484	predicted	4.44883049708373	3.57715034208033	inhibitor	molregno	283484	CCCSC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl	2249	3
316942	predicted	3.27100874634321	5.05184716249434	enhancer	molregno	316942	CN1CCC(C(C[S+]([O-])CCO)C1)c2ccc(Cl)cc2	2475	4
176123	predicted	4.52499461010113	3.59622998650989	inhibitor	molregno	176123	CCCCCNC1=NCCN1OCc2cccc(F)c2	2251	8
175621	predicted	4.52499461010113	3.59622998650989	inhibitor	molregno	175621	CCCCCNC1=NCCN1OCc2ccc(F)cc2	2251	8
176739	predicted	4.52499461010113	3.59622998650989	inhibitor	molregno	176739	CCCCCNC1=NCCN1OCc2ccccc2F	2251	8
793637	actual	3	5.17609125905568	enhancer	molregno	793637	CC1CCN(CC(O)COc2ccc(F)cc2)CC1	4940	4
1219136	predicted	4.478404236363	3.91503173195656	inhibitor	molregno	1219136	O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1	7769	4
804251	actual	3	5.52476288915489	enhancer	molregno	804251	CC(C)CNC(=O)COC(=O)c1[nH]c(C)c(C(=O)C)c1C	7066	5
915565	actual	6.039	2.00043451177402	inhibitor	molregno	915565	CC1CCN(CC1)C(=S)c2ccc(cc2)N(C)C	4186	14
902902	predicted	5.26433676470588	2.81186965466658	inhibitor	molregno	902902	CN(C)c1ccc(cc1)C(=S)N2CCCCCC2	6123	18
225705	predicted	4.48670549708373	3.49123000780535	inhibitor	molregno	225705	CCCc1cc2[nH]c(C)nc(N3CCCCC3)c2n1	1521	2
1036042	predicted	3.00635656233482	5.04247691544535	enhancer	molregno	1036042	COCC(=O)N1CCC[C@@]2(CCN(C2)c3ncccn3)C1	5376	3
204889	predicted	4.30498500216801	2.86128824446109	inhibitor	molregno	204889	Nc1nc(O)c2[nH]cc(C(CCO)C3CCCCC3)c2n1	1830	2
44918	predicted	5.72475	2.95205677156072	inhibitor	molregno	44918	CCCCCCCCc1cccc(O)c1C(=O)O	613	2
753087	predicted	4.45632001809989	2.37283700542126	inhibitor	drug	OCTISALATE	CCCCC(CC)COC(=O)c1ccccc1O	4831	3
1250618	predicted	3.13581774754185	5.01948657670298	enhancer	molregno	1250618	CCCOC(=O)CCc1cc(OC)c(OC)c(OC)c1	7926	2
120751	predicted	3.04511401611453	5.04774802217086	enhancer	molregno	120751	CCCCN(CCCC)C(=O)Nc1cccc(Br)c1	1259	2
29967	predicted	4.36070369805434	3.38916997484738	inhibitor	molregno	29967	COCCc1ccc(OC(F)(F)[C@@H](O)CNC(C)C)cc1	2017	5
55862	predicted	3.2413094734352	5.05664394574136	enhancer	molregno	55862	[Br-].O=C(CCN1CC[N+]2(CCCC2)CC1)c3ccsc3	1009	2
990483	actual	3	5.0871501757189	enhancer	molregno	990483	Cl.CCN(CC)C(=N)N1C(C)CCc2ccccc12	6807	4
175588	predicted	4.41064994111682	3.13444849792582	inhibitor	molregno	175588	CCCCCNC1=NCCN1OCc2ccccc2	2251	15
828616	predicted	3.10908657003613	5.20526633189529	enhancer	molregno	828616	Nc1cc(ccc1N2CCOCC2)S(=O)(=O)N3CCCCC3	5468	4
929238	actual	3	5	enhancer	molregno	929238	COc1cc(CN2CCCN(C)CC2)c(cc1OC)[N+](=O)[O-]	6914	7
785069	predicted	3.02969516455414	5.14891277210653	enhancer	molregno	785069	COCCN=C(S)Nc1ccc(cc1)N2CCCCC2	5931	17
1826143	predicted	4.38136414257867	3.71809706753379	inhibitor	molregno	1826143	[Br-].C[S+](CCC(N)C(=O)N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	67	2
119806	predicted	3.31910807270889	5.41094778460345	enhancer	molregno	119806	C\C(=N/N=C(\S)/N\N=C(/S)\NCCN1CCOCC1)\c2ccccn2	1543	5
967591	actual	3	5.36797678529459	enhancer	molregno	967591	Cc1ccc(C)c(OCCCN2CCCC2)c1.OC(=O)C(=O)O	5448	12
1486926	predicted	4.41383800173441	2.64270219729043	inhibitor	molregno	1486926	CCCCCCCCC(=O)CC(=O)c1ccc[nH]1	8953	2
1103825	actual	3	8.99995656838041	enhancer	molregno	1103825	Cl.COc1cccc(c1)C2(O)CCSCC2CN(C)C	7360	3
1103825	actual	3	8.99995656838041	enhancer	molregno	1103825	Cl.COc1cccc(c1)C2(O)CCSCC2CN(C)C	7360	3
674696	actual	3	5.28806501849961	enhancer	drug	OXPRENOLOL HYDROCHLORIDE	Cl.CC(C)NCC(O)COc1ccccc1OCC=C	222	3
674696	actual	3	5.28806501849961	enhancer	drug	OXPRENOLOL HYDROCHLORIDE	Cl.CC(C)NCC(O)COc1ccccc1OCC=C	222	3
674696	actual	3	5.28806501849961	enhancer	drug	OXPRENOLOL HYDROCHLORIDE	Cl.CC(C)NCC(O)COc1ccccc1OCC=C	222	3
185301	predicted	3.79056714551855	5.05829926894216	enhancer	molregno	185301	COCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc2ccc(cc2)S(=O)(=O)[O-]	940	2
1223989	predicted	4.85321232173718	2.81297654057297	inhibitor	molregno	1223989	CCC(CC)NC(=O)CN1CCN(CC1)S(=O)(=O)c2ccc(Br)s2	3945	2
432348	predicted	3	4.98418517057392	enhancer	molregno	432348	CCN(CC#N)C(=O)[C@@H]1C[C@@H]([C@H](C)N1)C(=O)N2CCCC2	3254	3
1225504	actual	3	6.06069784035361	enhancer	molregno	1225504	CN(C)S(=O)(=O)N(CC(=O)N1CCN(C)CC1)c2ccccc2	6656	2
266029	predicted	3.01150033481416	4.99934464939505	enhancer	molregno	266029	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@@H]2OCCC[C@@H](O)[C@H]2O)C(=O)O	247	3
584460	predicted	4.32727416580044	3.4720904304849	inhibitor	molregno	584460	CCC(=O)NNc1cc(nc(n1)N2CCCC2)N3CCCC3	4136	2
1825615	predicted	4.32706714551855	3.52060104374729	inhibitor	molregno	1825615	NC(=N)NCC(=O)NCC1(CCNCC1)Nc2ccccc2	9989	3
444528	predicted	3.05239986587018	5.90939384400293	enhancer	drug	SPATHULENOL	CC1(C)[C@@H]2CCC(=C)[C@@H]3CC[C@](C)(O)[C@H]3[C@H]12	3326	3
1145480	predicted	3.05503646857498	5.72963737285553	enhancer	molregno	1145480	CC1(C)[C@H]2CCC(=C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H]12	3326	2
1563271	predicted	3.982	5.62101520994743	enhancer	molregno	1563271	CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@@](C)(O)CC1=O)C	2083	2
1522056	predicted	4.07099187268755	5.34224124332598	enhancer	drug	ZEDOARONDIOL	CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@](C)(O)CC1=O)C	2083	3
1522514	predicted	4.1599837453751	5.06346727670454	enhancer	molregno	1522514	CC(=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](C)(O)CC1=O)C	2083	3
1563280	predicted	3.982	5.62101520994743	enhancer	drug	(1S,4S,5S,10R)-ZEDOARONDIOL	CC(=C1C[C@H]2[C@H](CC[C@]2(C)O)[C@](C)(O)CC1=O)C	2083	2
1522057	predicted	4.07099187268755	5.34224124332598	enhancer	drug	ISOZEDOARONDIOL	CC(=C1C[C@H]2[C@H](CC[C@]2(C)O)[C@@](C)(O)CC1=O)C	2083	3
190192	predicted	3.982	5.62101520994743	enhancer	molregno	190192	CC(=C1CC2[C@@H](CC[C@]2(C)O)[C@](C)(O)CC1=O)C	2083	2
1751835	predicted	4.41551365983353	2.59399520114892	inhibitor	molregno	1751835	CCCCCCCCCCOc1oc(cc1)C(=O)O	9794	2
298517	predicted	4.3503464045949	4.15811692908868	inhibitor	molregno	298517	CCCCCC[C@@]1(C)SC(=O)C=C1OCCCCCl	2327	2
185205	predicted	3.21029126455936	5.11500562552996	enhancer	molregno	185205	NC1(CCCC1)C23CC4CC(CC(C4)C2)C3	689	12
1961057	predicted	4.787	2.95947179594934	inhibitor	molregno	1961057	[Br-].CCCCC[n+]1cccc(c1)[C@@H]2CCCN2C	1071	3
1244160	predicted	3.25888450779464	6.44951290265117	enhancer	molregno	1244160	CCC(CC)NC(=O)CN1CCN(CC1)S(=O)(=O)c2cccs2	3945	2
147943	predicted	3.09376531584793	5.04718703631294	enhancer	molregno	147943	CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	5	2
210926	predicted	4.43963316774642	2.58329479269457	inhibitor	molregno	210926	CCCCCCSc1nsnc1OC2CN3CCC2CC3	189	2
182772	predicted	3	5.79383494238557	enhancer	drug	ROCICLOVIR	CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc12	1006	2
1514396	predicted	3.19221529365335	5.4593751974481	enhancer	molregno	1514396	C[C@H](NC(=O)C1=C[C@H](NC(=N)N)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(=O)O	247	2
1514397	predicted	3.19221529365335	5.4593751974481	enhancer	molregno	1514397	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCCC(=O)O	247	2
456396	predicted	3.18753063169585	4.98974959874905	enhancer	molregno	456396	CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23.OS(=O)(=O)O	67	2
1489150	predicted	4.41060244098466	2.81358836047925	inhibitor	molregno	1489150	CCCONCCOc1ccc(CC(C)C)cc1	8950	2
1489151	predicted	4.33425	2.72109278036117	inhibitor	molregno	1489151	CCONCCCOc1ccc(CC(C)C)cc1	8950	2
1757017	predicted	4.38394030484246	2.57559553262136	inhibitor	molregno	1757017	CCCCOc1ccc(cc1)S(=O)(=O)NCCC(C)C	9806	2
1337013	predicted	5.74242504099302	3.08366190998767	inhibitor	molregno	1337013	CC(C)[C@@H]1CC[C@](C)(N=S)[C@@H]2CCC(=C[C@H]12)C	3323	2
1337012	predicted	5.12622441235771	2.84994833276335	inhibitor	drug	AXINISOTHIOCYANATE K	CC(C)[C@H]1CC[C@@](C)(N=S)[C@@H]2CCC(=C[C@H]12)C	3323	3
147917	predicted	3	5.3075352076025	enhancer	molregno	147917	CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)O	5	2
213284	predicted	3.11833218694001	5.49094161490263	enhancer	molregno	213284	CCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1356	2
503217	predicted	3	5.4648882931954	enhancer	molregno	503217	CC(C)[C@@H]1CC\C(=C/[C@H](O)C[C@]2(C)O[C@H]2[C@@H]1O)\C	3708	2
442659	predicted	3.0589825534911	5.14673472632604	enhancer	drug	TRICHOCARANE A	CC(C)[C@]1(O)[C@@H](O)C[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]12	639	2
438352	predicted	4.54379286303548	4.15365823681649	inhibitor	molregno	438352	CCCCCCCCCCCCSCC(=O)C(F)(F)F	3185	6
134845	predicted	3.21997796100626	5.73991582963754	enhancer	molregno	134845	CC1OC2(CCN(C)CC2)C/C/1=N\NC(=O)C(C)(C)C	1809	2
2073333	predicted	3.04993976494308	5.88360778739479	enhancer	molregno	2073333	[Na+].[Na+].[Na+].[Na+].CC(=CCC\C(=C\CCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1)\C)C	11457	3
60953	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	60953	N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O	5	3
386404	predicted	3.19684797677964	5.5071545101478	enhancer	molregno	386404	N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O	5	11
139393	predicted	3.12519581052411	5.53042636408043	enhancer	molregno	139393	COC(=O)CCP(=O)(O)CNC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C	104	2
247072	predicted	3.00575016740708	5.49094161490263	enhancer	molregno	247072	CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	104	3
247072	predicted	3.00575016740708	5.49094161490263	enhancer	molregno	247072	CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	104	3
247437	predicted	3.00575016740708	5.49094161490263	enhancer	molregno	247437	CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	104	5
247437	predicted	3.00575016740708	5.49094161490263	enhancer	molregno	247437	CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	104	5
1262952	predicted	4.33425	3.17247270487864	inhibitor	molregno	1262952	CCCSC1=NC(=C(N(CCC)CCC)C(=O)N1CC)N	7949	2
547414	predicted	3.19684797677964	5.23584837004248	enhancer	molregno	547414	Cl.Cl.C\N=C(\N)/N(C)CCC[C@H](N)CC(=O)N(C)C1CN=C(NC(=O)N)NC1=O	138	6
1345428	predicted	4.28560978429427	3.53050796426931	inhibitor	molregno	1345428	CCCCCCCCCCCCOC(=O)CCN	8536	2
1345420	predicted	4.28560978429427	3.78858495666635	inhibitor	molregno	1345420	CCCCCCCCCCCC(=O)OCCCN	8536	2
359769	predicted	3.19684797677964	5.08015273054985	enhancer	molregno	359769	N[C@@H]1C[C@H](N=C(N)N)[C@@H](O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N=C(N)N)[C@H](O)[C@H]1O	2316	2
359768	predicted	3.19684797677964	5.08015273054985	enhancer	molregno	359768	N[C@H]1C[C@@H](N=C(N)N)[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](CN=C(N)N)[C@@H](O)[C@H](O)[C@H]2N=C(N)N	2316	2
359738	predicted	3.19684797677964	5.08015273054985	enhancer	molregno	359738	N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CN=C(N)N)O[C@@H]1O[C@H]2[C@H](O)[C@@H](O)[C@@H](C[C@@H]2N=C(N)N)N=C(N)N	2316	2
1582648	predicted	4.36673941040242	2.8861071165585	inhibitor	molregno	1582648	[O-][N+](=O)c1oc(cc1)C(=O)Nc2c(C#N)[n+]([O-])c3cc(ccc3[n+]2[O-])C(F)(F)F	5163	2
2069100	predicted	3.11101989816519	5.29203464154435	enhancer	molregno	2069100	[O-][N+](=O)c1ccc2nc3c4ccccc4C(=O)C(=O)c3n2c1	11423	5
2069101	predicted	3.18078647150094	5.29276187741796	enhancer	molregno	2069101	[O-][N+](=O)c1ccc2c(c1)C(=O)C(=O)c3c2nc4ccccn34	11423	5
783647	actual	7.352	2.00043451177402	inhibitor	molregno	783647	OC(=O)c1ccc(Sc2oc(nn2)c3cccc(Br)c3)c(c1)[N+](=O)[O-]	4813	10
102351	predicted	4.80146232173718	2.43063748359231	inhibitor	molregno	102351	OC(=O)c1cccc2c3oc4ccc(Br)cc4c3[nH]c12	239	2
1612094	predicted	4.6975397483428	2.83824691047871	inhibitor	molregno	1612094	FC(F)(F)c1cc(ccc1Cl)c2ccc(\C=C/3\NC(=S)NC3=O)s2	9458	2
1835564	predicted	4.30132995683325	3.39128650334849	inhibitor	molregno	1835564	Nc1ncnc2c3cc(cnc3sc12)c4ccc(F)cc4Cl	9836	5
1164884	predicted	4.48489091552094	3.51657755469831	inhibitor	molregno	1164884	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-]	4438	3
1164883	predicted	4.48489091552094	3.392416664638	inhibitor	molregno	1164883	[O-][N+](=O)c1ccccc1S(=O)(=O)Nc2c(C#N)[n+]([O-])c3cc(Cl)ccc3[n+]2[O-]	1323	3
1170814	predicted	3.03590780628219	5.97403301127553	enhancer	molregno	1170814	[O-][N+](=O)c1ccc(cc1C(F)(F)F)C(=O)N\N=C\c2ccc3c(c2)no[n+]3[O-]	7592	3
101642	predicted	5.09948424570535	2.00043451177402	inhibitor	molregno	101642	OC(=O)c1cccc2c3oc4ccc(I)cc4c3[nH]c12	239	2
380712	predicted	4.03097718523608	5.26083811665936	enhancer	molregno	380712	Cc1cccc2nc3C(=O)c4cnncc4C(=O)c3nc12	2880	6
405993	predicted	4.3928101823605	2.98521252891278	inhibitor	molregno	405993	O=C1NC(=O)c2c1c3c4cccnc4[nH]c3c5cccn25	3021	6
217113	predicted	3	5.53185214821948	enhancer	molregno	217113	NC(=O)c1cc2C(=O)c3cc(cc(c3c2c(c1)[N+](=O)[O-])[N+](=O)[O-])C(=O)N	1483	3
148292	predicted	4.30169738201056	4.13991990188564	inhibitor	molregno	148292	OC(=O)c1nc2c(O)nc3cc(c(cc3n2n1)n4ccc(C=O)c4)[N+](=O)[O-]	16	13
498173	predicted	3	5.42957163370163	enhancer	molregno	498173	Brc1ccc(cc1)c2coc3NC(=O)c4cccn4c23	3557	3
329588	predicted	4.59556714551855	2.76977984549695	inhibitor	molregno	329588	OC(=O)c1cc(Cl)c(NC(=O)NC(=O)c2ccc(Cl)cc2Cl)cc1O	2550	3
648616	predicted	4.36239550488323	2.74545049006119	inhibitor	molregno	648616	Clc1cnc(Oc2cccnn2)c(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c1	4438	2
1344322	predicted	4.4193094734352	2.96459148039278	inhibitor	molregno	1344322	ONC(=O)\C=C\c1ccc(cc1Cl)c2cc(F)c(F)c(F)c2	8512	2
1175321	predicted	4.31947060536815	3.24763126222505	inhibitor	molregno	1175321	OC(=O)c1[nH]c2ccc(Cl)cc2c1c3ccccc3F	5270	2
2081135	predicted	5.818	3.26252877847551	inhibitor	molregno	2081135	Clc1ncccc1\C=C(/C#N)\c2ccc3OCOc3c2	11515	27
255095	predicted	3.06245887172316	6.04885490051393	enhancer	molregno	255095	[O-][n+]1nc2c(cnn2c3cc(Cl)ccc13)C(=O)OCc4cocc4	1509	18
862404	predicted	4.67262568565682	3.21360493904828	inhibitor	molregno	862404	Oc1[nH]c2ccc(cc2c1N=NC(=O)c3ccccc3Cl)[N+](=O)[O-]	5762	19
373593	predicted	4.35031153971725	2.51176525647068	inhibitor	molregno	373593	Oc1ccc(cc1O)C2=C(Cl)C(=O)c3ccc(O)c(O)c3O2	1072	2
1473201	predicted	3	5.13105767358007	enhancer	molregno	1473201	NS(=O)(=O)c1ccc2nc(sc2c1)n3nc(cc3c4cccs4)C(F)(F)F	8886	2
497814	predicted	4.516	2.66227997985901	inhibitor	molregno	497814	NNC(=O)c1[nH]c2ccc(cc2c1c3c(F)c(F)c(F)c(F)c3F)S(=O)(=O)N	3564	13
130926	predicted	3.08196160840308	5.05956913066121	enhancer	molregno	130926	Fc1ccc2NC(=O)c3c(ccc1c23)c4ccc[nH]4	907	4
498174	predicted	3	5.30625907264338	enhancer	molregno	498174	Fc1ccc(cc1)c2coc3NC(=O)c4cccn4c23	3557	3
2076206	predicted	4.67245532420874	3.46928029162502	inhibitor	molregno	2076206	Oc1ccc2C(=O)C=C(Oc2c1)c3cccc(F)c3	1072	2
2076205	predicted	4.4575	3.46928029162502	inhibitor	molregno	2076205	Oc1ccc2C(=O)C=C(Oc2c1)c3ccc(F)cc3	1072	2
85219	predicted	4.35186084960822	2.64546904365681	inhibitor	molregno	85219	Oc1cccc(c1)C2=CC(=O)c3cc(F)ccc3O2	230	17
2076321	predicted	4.67245532420874	3.06444172999643	inhibitor	molregno	2076321	Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3F	1072	2
804187	predicted	3.04285596133981	6.21828990421629	enhancer	molregno	804187	C1Oc2cc3nc(Nc4nc5ccccc5s4)sc3cc2O1	4805	22
137561	predicted	3.13207215856567	5.50019554007722	enhancer	molregno	137561	Oc1nc2nc3ccnc(c4ccccc4)c3cc2s1	1026	3
405978	predicted	4.31804544541722	3.32085955339363	inhibitor	molregno	405978	CN1C(=O)c2c(C1=O)n3ccnc3c4[nH]c5ncccc5c24	3021	6
1582650	predicted	4.607	3.79944665272991	inhibitor	molregno	1582650	Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c3ccc(s3)[N+](=O)[O-])[n+]2[O-]	5163	2
739053	actual	3	5.2498774732166	enhancer	molregno	739053	[O-][N+](=O)c1cc(c(c2cnn(c2)c3ccccc3)c(c1)[N+](=O)[O-])[N+](=O)[O-]	6069	12
1164886	predicted	4.52986756117668	3.13082025910024	inhibitor	molregno	1164886	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-]	4438	2
765571	actual	3	5.15806815492241	enhancer	molregno	765571	CC1=C(C#N)C(=O)Oc2ccc3ccccc3c12	4891	16
1278308	predicted	4.63541064841748	2.25606371770916	inhibitor	molregno	1278308	Oc1ccc2c(OC(=O)c3[nH]c4ccc(O)cc4c23)c1	4582	6
1278507	predicted	4.43189469684891	2.3275637552436	inhibitor	molregno	1278507	Oc1ccc2OC(=O)c3[nH]c4cc(O)ccc4c3c2c1	4582	4
1518078	predicted	3.03892135362527	5.9238047196473	enhancer	molregno	1518078	Brc1ccc(cc1)C(=O)c2nc(c[nH]2)c3ccc(Br)cc3	9086	7
162054	predicted	3.18061345150042	6.28773964853155	enhancer	molregno	162054	Brc1ccc2NC(=O)Cc3c([nH]c4ccc(Br)cc34)c2c1	103	8
565572	predicted	3.18958184882859	6.35739120421516	enhancer	molregno	565572	Brc1cccc(c1)c2cc3NC(=O)c4ccccc4n3n2	3867	2
567371	predicted	3.18958184882859	6.35739120421516	enhancer	molregno	567371	Brc1ccc(cc1)c2cc3NC(=O)c4ccccc4n3n2	3867	2
144658	predicted	4.30123290229641	2.68464392673235	inhibitor	molregno	144658	Clc1cc2NC(=O)C(=O)N(NC(=S)NC(=O)c3ccccc3)c2cc1Cl	1789	2
1518061	predicted	4.3708494123577	3.00837156289935	inhibitor	molregno	1518061	Cc1ccc2c(Sc3cc(Cl)c(Cl)cc3Cl)c([nH]c2c1)C(=O)O	9085	2
565571	predicted	3.15800580367635	6.47871371516443	enhancer	molregno	565571	Clc1cccc(c1)c2cc3NC(=O)c4ccccc4n3n2	3867	2
567370	predicted	3.15800580367635	6.47871371516443	enhancer	molregno	567370	Clc1ccc(cc1)c2cc3NC(=O)c4ccccc4n3n2	3867	2
215815	predicted	4.39794096684262	3.37822275289261	inhibitor	molregno	215815	OC(=O)C1Nc2cc(Cl)c(cc2c3cc(nn13)C(=O)O)n4ccc[n+]4C=O	1280	6
232977	predicted	5.125	2.62517529618822	inhibitor	molregno	232977	CN1N=C(S/C/1=N/S(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)S(=O)(=O)N	945	4
555018	predicted	3	6.30865424380888	enhancer	molregno	555018	Fc1cccc(c1)c2cc3NC(=O)c4ccccc4n3n2	3867	2
1634070	predicted	3.1466103599353	5.20116324973392	enhancer	molregno	1634070	Fc1ccc(cc1)N2Nc3c(ncc4ccccc34)C2=O	1868	17
556738	predicted	3	6.30865424380888	enhancer	molregno	556738	Fc1ccc(cc1)c2cc3NC(=O)c4ccccc4n3n2	3867	2
101657	predicted	4.4118094734352	2.43063748359231	inhibitor	molregno	101657	OC(=O)c1cccc2c1Cc3c2[nH]c4ccc(I)cc34	226	2
13136	predicted	4.5665	2.42682075918588	inhibitor	molregno	13136	OC(=O)CN1C(=O)c2cccc3cc(cc(C1=O)c23)C(=O)CI	2050	2
933662	actual	3	4.98262590393058	enhancer	molregno	933662	O=C(Nc1nc2c(ccc3ccccc23)s1)c4occc4	5621	23
1266063	predicted	4.4805	3.69493635692123	inhibitor	molregno	1266063	Oc1cccc(c1)c2c[nH]c3cc4C(=O)NC(=O)c4cc23	2728	2
1026643	actual	6.552	2.00043451177402	inhibitor	molregno	1026643	O=S1(=O)C=C(Sc2oc(nn2)c3ccccc3)c4ccccc14	5207	48
1726911	predicted	3.19599762801223	5.18791972423561	enhancer	molregno	1726911	[O-][N+](=O)c1ccc(cc1)C(=O)NC2=Cc3ccccc3OC2=O	9598	2
83188	predicted	4.99095532420874	2.1931458497507	inhibitor	molregno	83188	COc1onc(n1)c2ccc3C(=O)c4ccccc4S(=O)(=O)c3c2	1790	3
1292159	predicted	3.19322226273446	5.02292861822567	enhancer	molregno	1292159	[O-][N+](=O)c1oc(\C=C(\c2oc(cc2)[N+](=O)[O-])/S(=O)(=O)c3ccccc3)cc1	3523	4
796616	actual	3	5.28806501849961	enhancer	molregno	796616	o1nc2nc(c3ccccc3)c(nc2n1)c4ccccc4	5017	28
380714	predicted	3.08466875296367	5.17591192632665	enhancer	molregno	380714	CCc1cccc2nc3C(=O)c4cnncc4C(=O)c3nc12	2880	6
380716	predicted	3.08466875296367	5.12176129172779	enhancer	molregno	380716	Cc1ccc2nc3C(=O)c4cnncc4C(=O)c3nc2c1C	2880	6
630370	predicted	3.03367464347437	5.58385639787959	enhancer	molregno	630370	[O-][N+](=O)c1ccc(Cn2ccnc2)c3Oc4ncccc4C(=O)c13	4382	2
619433	predicted	4.33803174818886	3.41450361453466	inhibitor	molregno	619433	[O-][N+](=O)c1ccccc1C(=O)NN2C(=S)S\C(=C\c3cccnc3)\C2=O	2600	2
867485	actual	3	8.99995656838041	enhancer	molregno	867485	COC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1O	170	26
178502	predicted	4.51157751527341	3.50101204449491	inhibitor	molregno	178502	OC1=C2[C@H](C3=C(CCC3=O)N=C2CO1)c4ccc(F)c(Br)c4	1434	5
178470	predicted	4.51157751527341	3.50101204449491	inhibitor	molregno	178470	OC1=C2[C@@H](C3=C(CCC3=O)N=C2CO1)c4ccc(F)c(Br)c4	1434	5
178294	predicted	4.29935389706051	3.25348875169587	inhibitor	molregno	178294	[I-].C[n+]1c2ccccc2cc3[nH]c4ccc(Br)cc4c13	191	6
178192	predicted	4.29935389706051	3.26965876106426	inhibitor	molregno	178192	[I-].C[n+]1c2ccc(Br)cc2cc3[nH]c4ccccc4c13	284	6
77762	predicted	3.00490441377329	5.15587291413756	enhancer	drug	KENPAULLONE	Brc1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1	103	310
162056	predicted	3.17177134009242	6.32622954346265	enhancer	molregno	162056	Brc1ccc2NC(=O)Cc3c([nH]c4ccccc34)c2c1	103	8
1297191	predicted	4.41068233158995	3.88994974224941	inhibitor	molregno	1297191	Clc1ccc(CNC2=C(Nc3ccncc3)C(=O)C2=O)cc1Cl	8465	38
232898	predicted	3.07372819186387	6.46484935259248	enhancer	molregno	232898	COc1ccc2[nH]c(cc2c1)C(=O)c3ccc(Cl)c(Cl)c3	1841	4
1146177	predicted	4.3330959728514	2.48202738129366	inhibitor	molregno	1146177	Clc1ccc(CN2C(=O)C(C=O)c3ccc(Cl)cc23)cc1	7473	2
1415222	predicted	4.80325	4.28388104145648	inhibitor	molregno	1415222	OC(c1ccc(F)c(F)c1)c2nc(c[nH]2)c3ccc(Cl)cc3	7864	3
1422930	predicted	4.94038673860079	3.48697624023721	inhibitor	molregno	1422930	Nc1cnc(cn1)c2ccc(Cl)c(c2)S(=O)(=O)Nc3cccc(F)c3F	8758	5
1422931	predicted	4.94038673860079	3.38735096054393	inhibitor	molregno	1422931	Nc1ncc(cn1)c2ccc(Cl)c(c2)S(=O)(=O)Nc3cccc(F)c3F	8758	5
751590	actual	3	6.50965047954658	enhancer	molregno	751590	Fc1ccc(OCC(=O)Nc2nc(cs2)c3ccccn3)c(Cl)c1	4776	10
178225	predicted	3.92639839997677	5.40921511629647	enhancer	molregno	178225	[I-].C[n+]1c2ccccc2c(Cl)c3[nH]c4ccccc4c13	284	3
644432	predicted	3.66307003377043	5.40737381088185	enhancer	molregno	644432	[I-].C[n+]1c2ccccc2cc3[nH]c4cc(Cl)ccc4c13	284	4
644432	predicted	3.66307003377043	5.40737381088185	enhancer	molregno	644432	[I-].C[n+]1c2ccccc2cc3[nH]c4cc(Cl)ccc4c13	284	4
1056363	predicted	3.6176215543933	5.31076035222917	enhancer	molregno	1056363	[I-].C[n+]1c2ccccc2cc3[nH]c4ccc(Cl)cc4c13	191	3
1056359	predicted	3.71918662103674	5.28591374425477	enhancer	molregno	1056359	[I-].C[n+]1c2ccc(Cl)cc2cc3[nH]c4ccccc4c13	284	4
1056359	predicted	3.71918662103674	5.28591374425477	enhancer	molregno	1056359	[I-].C[n+]1c2ccc(Cl)cc2cc3[nH]c4ccccc4c13	284	4
553992	predicted	3.92639839997677	5.39632597839413	enhancer	molregno	553992	[I-].C[n+]1c2cc(Cl)ccc2cc3[nH]c4ccccc4c13	284	2
553992	predicted	3.92639839997677	5.39632597839413	enhancer	molregno	553992	[I-].C[n+]1c2cc(Cl)ccc2cc3[nH]c4ccccc4c13	284	2
1959842	predicted	4.47025955114996	2.71944302173405	inhibitor	molregno	1959842	Oc1ccc(Nc2ncc(s2)C(=O)c3ccccc3Cl)cc1	10806	5
1618905	predicted	4.28419803921346	2.96785259914576	inhibitor	molregno	1618905	[O-][N+](=O)C1=C(Cl)c2ccccc2N(Cc3ccccc3)C1=O	9483	4
384937	predicted	4.56995613869718	2.64759906704656	inhibitor	molregno	384937	OC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O	2935	3
191335	predicted	4.56820369805433	2.95481263019098	inhibitor	molregno	191335	Nc1[nH]nc2c3ccccc3nc2c1c4ccccc4Cl	765	2
903072	actual	5.715	2.00043451177402	inhibitor	molregno	903072	ON1N(C(=O)Nc2ccccc12)c3onc(c3)c4cccc(Cl)c4	6219	5
1822311	predicted	4.51435285964187	2.12873630796482	inhibitor	molregno	1822311	Clc1ccc2oc(cc2c1)C(=O)NC[C@]3(NC(=O)NC3=O)c4nccs4	9976	11
734813	actual	3	5.34748739690298	enhancer	molregno	734813	Cc1onc(c2ccccc2Cl)c1C(=O)ON=C(N)c3oc(cc3)[N+](=O)[O-]	5988	16
734813	actual	3	5.34748739690298	enhancer	molregno	734813	Cc1onc(c2ccccc2Cl)c1C(=O)ON=C(N)c3oc(cc3)[N+](=O)[O-]	5988	16
734813	actual	3	5.34748739690298	enhancer	molregno	734813	Cc1onc(c2ccccc2Cl)c1C(=O)ON=C(N)c3oc(cc3)[N+](=O)[O-]	5988	16
1683844	predicted	4.57802613022436	3.42215825448005	inhibitor	molregno	1683844	OC(=O)\C(=N\Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])\CC(=O)c2ccc(Cl)cc2	6735	15
2058954	predicted	4.59621968632009	2.91350839960147	inhibitor	molregno	2058954	FC(F)(F)Oc1ccc(cc1NC(=O)Nc2nccs2)c3cccnc3	11384	4
130901	predicted	3.19039047485589	5.14129137436917	enhancer	molregno	130901	Cc1cc(c2ccc[nH]2)c3C(=O)Nc4ccc(F)c1c34	907	2
1960594	predicted	3	5.01463384558264	enhancer	molregno	1960594	OC(=O)CN1C(=O)C(=Nc2ccc(F)cc12)Oc3cc(O)cc(O)c3	6635	4
1948538	predicted	3.07417422807538	5.27712972737279	enhancer	molregno	1948538	Fc1cc2nc(c3cccnc3)n(C4CC4)c2cc1C#N	10755	3
557190	predicted	4.31939087953096	2.00043451177402	inhibitor	molregno	557190	OC(=O)c1cccc(c1)n2nnnc2SCC(=O)c3ccccc3F	3886	3
2082340	predicted	5.07616808333535	3.35494032009197	inhibitor	molregno	2082340	Fc1cccc(c1)C(=O)CC2OC(=O)c3ccccc23	8785	2
2082341	predicted	5.0145	2.99419600460761	inhibitor	molregno	2082341	Fc1ccc(cc1)C(=O)CC2OC(=O)c3ccccc23	8785	2
2082339	predicted	5.0145	3.35494032009197	inhibitor	molregno	2082339	Fc1ccccc1C(=O)CC2OC(=O)c3ccccc23	8785	2
888890	actual	3	5.21260809288144	enhancer	molregno	888890	c1ccc2cc3[nH]c(nc3cc2c1)c4cccnc4	1902	21
873057	actual	3	5.28806501849961	enhancer	molregno	873057	c1ccc(nc1)c2nc3c(ccc4ccccc34)[nH]2	1902	21
548213	predicted	4.37347718523608	4.03260599970402	inhibitor	molregno	548213	Cl.Oc1c(nc2cnccn12)c3ccc4ccccc4c3	1062	2
565561	predicted	3.01143937264017	5.88710534715917	enhancer	molregno	565561	O=C1Nc2cc(nn2c3ccccc13)c4ccccc4	3867	2
555945	predicted	3.24043802780452	5.13328089865722	enhancer	molregno	555945	O=C1Nc2ccccc2/C/1=C/c3c[nH]c4ncccc34	734	2
1028910	actual	3	8.99995656838041	enhancer	molregno	1028910	Cl.Oc1cccc(Nc2ncnc3c2oc4ccccc34)c1	5909	14
950906	actual	6.475	2.00043451177402	inhibitor	molregno	950906	O=C(NC1=NC(=O)CS1)N2c3ccccc3Sc4ccccc24	5427	15
78560	predicted	4.50332312789968	3.20842335910985	inhibitor	drug	ALSTERPAULLONE	[O-][N+](=O)c1ccc2[nH]c3c(CC(=O)Nc4ccccc34)c2c1	103	321
895546	actual	3	5.03476210625921	enhancer	molregno	895546	Cc1cc2ccccn2c1C(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-]	6512	14
805317	actual	3	5.15806815492241	enhancer	molregno	805317	Cc1cccc(c1)N2C(=O)NC(=O)\C(=C\c3oc(cc3)[N+](=O)[O-])\C2=O	4640	39
757501	actual	5.487	2.00043451177402	inhibitor	molregno	757501	Cc1nnc(Sc2oc3ccccc3n2)c4ccccc14	5205	22
1009254	actual	3	8.99995656838041	enhancer	molregno	1009254	Oc1nc(CSc2nc3ccccc3s2)nc4ccccc14	5712	8
57353	predicted	3.0279840696594	5.07910255331033	enhancer	molregno	57353	CN1C(=O)N=C2N(c3cccnc3)c4ccccc4N=C2C1=O	974	2
56942	predicted	3.03942344229957	5.50514101771269	enhancer	molregno	56942	CN1C(=O)N=C2N(c3ccncc3)c4ccccc4N=C2C1=O	974	2
575371	predicted	3.32625630154851	5.16277661931816	enhancer	molregno	575371	NC(=O)c1cccc2[nH]c(nc12)c3ccc(cc3)C4=NOC(=S)N4	4021	2
786970	actual	6.168	2.00043451177402	inhibitor	molregno	786970	Oc1ccc(cn1)C(=O)Nc2nnc(SCc3ccc(cc3)C#N)s2	2002	12
993823	actual	3	8.99995656838041	enhancer	molregno	993823	CC(=O)Nc1ccccc1Nc2cc(C#N)c(cc2[N+](=O)[O-])C#N	5664	6
575350	predicted	3.38103622838451	5.06664497143732	enhancer	molregno	575350	NC(=O)c1cccc2[nH]c(nc12)c3ccc(cc3)C4=NNC(=O)O4	4021	2
1761707	predicted	3.24221146317742	5.30989083114858	enhancer	molregno	1761707	[O-][N+](=O)c1ccc(cc1)C(=O)N\N=C\c2c(no[n+]2[O-])c3ccccc3	3551	4
1761705	predicted	3.22357946614555	5.26368195914184	enhancer	molregno	1761705	[O-][N+](=O)c1cccc(c1)C(=O)N\N=C\c2c(no[n+]2[O-])c3ccccc3	9829	2
1582651	predicted	4.77012815077426	4.22533376646434	inhibitor	molregno	1582651	Cc1cc2c(cc1C)[n+]([O-])c(C#N)c(NC(=O)c3ccc(s3)[N+](=O)[O-])[n+]2[O-]	5163	2
1151322	predicted	4.4332	3.45644116567787	inhibitor	molregno	1151322	S=C1NN=C(N1c2cnc3ccccc3c2)c4ccncc4	4603	4
1151327	predicted	4.7967	3.74544211185742	inhibitor	molregno	1151327	S=C1NN=C(N1c2ccc3ncccc3c2)c4ccncc4	4603	5
112171	predicted	4.43022097934733	3.53351023136982	inhibitor	molregno	112171	Oc1ccc2ccc3[nH]c4ccccc4c3c2c1	1492	3
1236365	predicted	4.33425	2.59938200613699	inhibitor	molregno	1236365	[O-][N+](=O)c1ccc(\C=C\2/C=Cc3ccccc23)cc1	7830	2
2089732	predicted	4.5724431176276	3.73609630807346	inhibitor	molregno	2089732	OC(=O)C1=Cc2ccc(cc2OC1=O)N(CC#C)CC#C	11609	2
2082336	predicted	4.3605	3.86806969978249	inhibitor	molregno	2082336	[O-][N+](=O)c1cccc(c1)C(=O)CC2OC(=O)c3ccccc23	8785	2
559107	predicted	3.03631062318217	6.25860019940236	enhancer	molregno	559107	O=C1NCc2ccccc2c3c1sc4ccccc34	3874	2
874532	actual	3	8.99995656838041	enhancer	molregno	874532	Oc1c(Br)cc(Br)cc1CNc2cccc3cccnc23	4775	35
37102	predicted	3.33688281444909	5.34445839386403	enhancer	molregno	37102	Brc1c(NC(=O)Nc2ccccc2)ccc3cnccc13	83	2
765719	predicted	4.36961309598954	2.79612282185709	inhibitor	molregno	765719	OC(=O)\C=C/C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1	6453	11
2078034	predicted	4.5545	3.2960112178235	inhibitor	molregno	2078034	Fc1ccc(CNC(=O)\C=C\c2cccc(Cl)c2Cl)cc1	11498	2
1415427	predicted	4.53366751883414	2.4026656113757	inhibitor	molregno	1415427	OC(c1cccc(Cl)c1)c2nc(c[nH]2)c3ccccc3Cl	7864	3
1405253	predicted	4.5921875	2.65566687240532	inhibitor	molregno	1405253	OC(c1ccc(Cl)cc1)c2nc(c[nH]2)c3ccccc3Cl	7864	2
87456	predicted	3	5.13657001113939	enhancer	molregno	87456	Nc1ccc(Cl)c(COc2cccc3cnccc23)c1Cl	1755	2
1199486	predicted	3.03367464347437	5.11047547590592	enhancer	molregno	1199486	Cc1ccccc1c2occ(CN3C=C(Cl)C(=O)C(=C3)Cl)n2	7677	2
1779400	predicted	4.815	3.04692859691886	inhibitor	molregno	1779400	Cc1nc2ccccn2c1C(=O)NNC(=O)c3ccc(Cl)cc3Cl	9914	4
339128	predicted	5.25678491229497	2.40527307340261	inhibitor	molregno	339128	NC(=N)c1ccc2[nH]c(Cc3nc4cc(Cl)c(Cl)cc4[nH]3)nc2c1	144	2
338709	predicted	5.25678491229497	2.8354760452209	inhibitor	molregno	338709	NC(=N)c1ccc2[nH]c(Cc3nc4c(Cl)cc(Cl)cc4[nH]3)nc2c1	144	2
975960	predicted	4.7376425166387	3.41778049295003	inhibitor	molregno	975960	Cc1oc2N=CN3CCN=C3c2c1C(=O)Nc4ccc(Cl)cc4F	6278	3
2076989	predicted	3.35849985087178	5.17922795445774	enhancer	molregno	2076989	Cc1c2ccnc(Cl)c2cc3c4cn(C)ccc4nc13	11504	3
407881	predicted	4.43005159593194	4.19963622027194	inhibitor	molregno	407881	COc1ccc2[nH]c3nc4ccnc(Cl)c4c(C)c3c2c1	3092	3
106393	predicted	3	5.50019554007722	enhancer	molregno	106393	Clc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34	1263	3
37101	predicted	3.16312815077426	5.34445839386403	enhancer	molregno	37101	Clc1c(NC(=O)Nc2ccccc2)ccc3cnccc13	83	2
1682955	predicted	4.41425	2.82545668725908	inhibitor	molregno	1682955	Oc1ccc(\C=N\Nc2ccnc3cc(Cl)ccc23)cc1O	5127	30
1097104	predicted	5.32478401862443	3.19477874036454	inhibitor	molregno	1097104	OC(=O)CSc1nnc(c2ccc(Cl)cc2)n1c3ccccc3	6460	2
1097104	predicted	5.32478401862443	3.19477874036454	inhibitor	molregno	1097104	OC(=O)CSc1nnc(c2ccc(Cl)cc2)n1c3ccccc3	6460	2
742156	predicted	4.48972112327509	2.7059369612617	inhibitor	molregno	742156	Cc1cc(Cl)cc2c(N=Nc3ccccc3C(=O)O)c(O)[nH]c12	5762	12
1959844	predicted	4.7367329612694	3.09269507715496	inhibitor	molregno	1959844	Nc1cccc(Nc2ncc(s2)C(=O)c3ccccc3Cl)c1	10806	5
1489314	predicted	4.33425	3.41044506588646	inhibitor	molregno	1489314	Cc1ccc(cc1)c2onc(c2)c3ccc(Cl)cc3	8963	2
2090510	predicted	4.3605	3.32379462979078	inhibitor	molregno	2090510	OC1(N(C(=O)C=C1Cl)c2ccccc2)c3ccccc3	11641	2
1264877	predicted	4.42327662523001	2.95387561029381	inhibitor	molregno	1264877	Cc1cc[n+]([O-])cc1C#Cc2cc(Cl)ccc2OCC(=O)O	7939	2
428544	predicted	3.24899504097308	5.18416534780723	enhancer	molregno	428544	OS(=O)(=O)CCN1C(=S)S\C(=C\c2oc(cc2)c3cccc(Cl)c3)\C1=O	3274	2
583188	predicted	3.24714111849907	5.14634108035555	enhancer	molregno	583188	OS(=O)(=O)CCN1C(=S)S\C(=C/c2oc(cc2)c3cccc(Cl)c3)\C1=O	3274	2
135895	predicted	5.27309101796465	2.64030183251909	inhibitor	molregno	135895	Clc1cccc(c1)C23SCCN2C(=O)c4ccccc34	1119	2
136110	predicted	5.27309101796465	2.64030183251909	inhibitor	molregno	136110	Clc1ccc2C(=O)N3CCSC3(c4ccccc4)c2c1	1119	2
136109	predicted	4.60596601796465	2.64030183251909	inhibitor	molregno	136109	Clc1ccc2C(=O)N3CCS[C@]3(c4ccccc4)c2c1	1119	3
135921	predicted	5.04278787452804	2.56394205387683	inhibitor	molregno	135921	Clc1ccc2c(c1)C(=O)N3CCSC23c4ccccc4	1119	2
135860	predicted	5.04278787452804	2.56394205387683	inhibitor	molregno	135860	Clc1ccc(cc1)C23SCCN2C(=O)c4ccccc34	1119	2
135542	predicted	5.27309101796465	2.56394205387683	inhibitor	molregno	135542	Clc1cccc2C(=O)N3CCSC3(c4ccccc4)c12	1119	2
725369	actual	3	5.36797678529459	enhancer	molregno	725369	Fc1ccc(NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2)c(F)c1	5803	2
536944	actual	3	8.99995656838041	enhancer	molregno	536944	[O-][N+](=O)c1oc(cc1)C(=O)N2CCN(CC2)c3nc4c(F)cc(F)cc4s3	3936	14
1752549	predicted	3.19701251585523	5.12211009146841	enhancer	molregno	1752549	NC(Cc1cc(I)c(Oc2cccc(c2)C(F)(F)F)c(I)c1)C(=O)O	1602	2
107333	predicted	3.10703153913906	4.99249929604819	enhancer	molregno	107333	CC1=CC(=O)N(Cc2nc3cc(ccc3s2)C(F)(F)F)N=C1CC(=O)O	228	2
955726	actual	3	8.99995656838041	enhancer	molregno	955726	[O-][N+](=O)c1cc(ccc1NC(=O)COC(=O)CNC(=O)c2cccs2)C(F)(F)F	6960	4
967267	predicted	4.94140077314261	2.44465443025192	inhibitor	molregno	967267	NC1=C(C#N)C(c2cccc(F)c2)c3ccc(N)cc3O1	2528	9
894154	actual	5.556	2.00043451177402	inhibitor	molregno	894154	NC1=C(C#N)C(c2ccc(F)cc2)c3ccc(N)cc3O1	2528	10
749737	predicted	4.43175	2.43787821474884	inhibitor	molregno	749737	[Cl-].C[n+]1nc(Nc2cccc(F)c2)sc1c3ccc(cc3)C(=O)O	6305	3
912578	predicted	4.33725	2.44794339387373	inhibitor	molregno	912578	Fc1ccc(cc1)c2nnc(S)n2c3ccc4OCCOc4c3	5598	11
382809	predicted	3.35133259414447	5.18040560780453	enhancer	molregno	382809	Oc1cc(CN(c2ccc(cc2)C#N)n3cnnc3)ccc1F	2932	2
382794	predicted	3.35133259414447	5.18040560780453	enhancer	molregno	382794	Oc1ccc(CN(c2ccc(cc2)C#N)n3cnnc3)cc1F	2932	2
292900	predicted	4.414	3.68881177583405	inhibitor	molregno	292900	C[n+]1c2ccccc2cc3[nH]c4ccccc4c13.[O-]S(=O)(=O)C(F)(F)F	2089	7
513210	predicted	4.4642175982731	2.56302054634284	inhibitor	molregno	513210	N#CC1=Cc2ccc(cc2CC1)c3cccnc3	3748	5
1094820	actual	4.828	2.00043451177402	inhibitor	molregno	1094820	Nc1ccccc1C#Cc2ccc3[nH]ccc3c2	191	6
498175	predicted	3.03367464347437	5.70653927652608	enhancer	molregno	498175	Cc1ccc(cc1)c2coc3NC(=O)c4cccn4c23	3557	3
1022211	predicted	3.14493889819624	5.03898118620461	enhancer	molregno	1022211	Oc1c(ccc2ccccc12)C(=O)Nc3ccccn3	1762	13
598864	predicted	4.74396245607028	3.65496437657866	inhibitor	molregno	598864	Nc1ncc(cc1c2ccc(cc2)C(=O)O)c3ccsc3	4207	2
731038	actual	3	8.99995656838041	enhancer	molregno	731038	O=C(Nc1nc2c(CCc3ccccc23)s1)c4occc4	5008	23
598378	predicted	3.13272399711621	5.11696450809525	enhancer	molregno	598378	[Cl-].COc1ccc2c3C[n+]4ccccc4NC(=O)c3oc2c1	4252	6
777445	actual	3	5.10473535052001	enhancer	molregno	777445	Cc1ccnc(NC(=O)C2=Cc3ccccc3OC2=O)c1	583	13
2081139	predicted	5.13775	2.89325586554614	inhibitor	molregno	2081139	COc1ccc(\C=C(/C#N)\c2ccc3OCOc3c2)cn1	11515	27
1463058	predicted	4.33085912723241	4.90532043168392	both	molregno	1463058	COC(=O)c1cccc2nc3c(cccc3nc12)C(=O)C	8882	5
75885	predicted	5.45682397923405	2.51418509040006	inhibitor	molregno	75885	Oc1cc2cnc(cc2cc1O)C(=O)Nc3ccccc3	1746	2
75870	predicted	5.65275	2.57816859108107	inhibitor	molregno	75870	Oc1ccc2cc(ncc2c1O)C(=O)Nc3ccccc3	1746	3
267983	predicted	4.5352858099469	3.23713881750725	inhibitor	molregno	267983	O=C1NS(=O)(=O)N(Cc2ccccc2)c3c1sc4ccccc34	1807	8
399771	predicted	4.78744116237	2.00043451177402	inhibitor	molregno	399771	OC(=O)c1cccc(Nc2nc(cs2)c3ccc(O)cc3O)c1	3053	2
710835	predicted	4.42269179817519	2.66075675733862	inhibitor	molregno	710835	Oc1ccc(cc1O)c2nc(c[nH]2)C(=O)c3cc(O)c(O)c(O)c3	4589	6
536658	predicted	4.52139839997677	4.07876298546779	inhibitor	molregno	536658	Nc1nccc2ccc(cc12)c3ccc4nccn4c3.OC(=O)C(F)(F)F	3972	3
241514	predicted	4.38597064005667	2.87087151361493	inhibitor	molregno	241514	COc1cccc(c1)n2c(O)c3ncnc3c4cccnc24	1982	2
240601	predicted	4.38597064005667	2.49839276144508	inhibitor	molregno	240601	COc1ccc(cc1)n2c(O)c3ncnc3c4cccnc24	1982	2
598977	predicted	4.45352609893975	2.97797852010801	inhibitor	molregno	598977	[Cl-].[Cl-].O\N=C\c1cc[n+](cc1)c2ccc(s2)[n+]3ccc(\C=N\O)cc3	4232	2
598975	predicted	4.34259010513105	2.72282381605348	inhibitor	molregno	598975	[Cl-].[Cl-].O\N=C\c1cccc[n+]1c2ccc(s2)[n+]3ccccc3\C=N\O	4232	2
1589093	predicted	4.33425	2.8077900554094	inhibitor	molregno	1589093	[O-][N+](=O)c1ccc(NC2=NCc3c(S2)[nH]c4ccccc34)cc1	9370	8
881296	actual	3	5.50060235056919	enhancer	molregno	881296	OC(=O)CNc1nc(c2ccccc2)c3cc(ccc3n1)[N+](=O)[O-]	6487	9
243144	predicted	4.45330217049184	4.43644699748616	inhibitor	molregno	243144	Oc1cc(cc(O)c1O)C(=O)NCc2cc(cc3nc(O)c(O)nc23)[N+](=O)[O-]	1860	6
739313	predicted	5.02559523913842	2.75957552678854	inhibitor	molregno	739313	COc1ccccc1c2nc3c4ccccc4nc(S)n3n2	753	11
905155	actual	5.251	2.00043451177402	inhibitor	molregno	905155	Sc1nnc(Cc2noc3ccccc23)n1c4ccccc4	7011	8
1072606	predicted	4.73799370562286	2.71829904047485	inhibitor	molregno	1072606	N(c1ccccc1)c2nc(cs2)c3ccc4[nH]ncc4c3	7163	34
1797110	predicted	4.41498220701351	2.94276481014888	inhibitor	molregno	1797110	Nc1cccc(c1)c2ccc3c(c2)sc4c(N)ncnc34	9836	2
1797098	predicted	4.85364839997677	2.94276481014888	inhibitor	molregno	1797098	Nc1ccc(cc1)c2ccc3c(c2)sc4c(N)ncnc34	9836	2
1845937	predicted	4.80620991734741	2.46029109864908	inhibitor	molregno	1845937	Nc1nc(cc(n1)c2nc3cccnc3[nH]2)c4ccccc4	5430	5
457972	predicted	4.65610917058056	2.981658118829	inhibitor	molregno	457972	Oc1c(ncc2cccnc12)c3nnc(Cc4ccncc4)[nH]3	3413	3
1282954	predicted	4.31150487973808	4.73876702534195	inhibitor	molregno	1282954	Cc1nc2ccccn2c1C(=O)N\N=C\c3ccc4no[n+]([O-])c4c3	8066	3
207581	predicted	4.37841891649162	3.09918699880941	inhibitor	molregno	207581	COC(=O)N\N=C\c1ccc2c(c1)[n+]([O-])c3cc(C#N)c(N)cc3[n+]2[O-]	40	2
811637	predicted	3.00762624842678	5.08871295650432	enhancer	molregno	811637	Cc1nnc2sc(nn12)c3ccc(NC(=O)c4cccnc4)cc3	5139	2
529785	predicted	4.31715798266102	2.12351715281181	inhibitor	molregno	529785	Cc1csc2nc(nc(Nc3ccncn3)c12)c4ccccn4.OC(=O)C(F)(F)F	3983	5
2075092	predicted	4.73060033481416	3.08813539200297	inhibitor	molregno	2075092	C1Cc2c(oc3ccccc23)c4ccccc14	11463	2
445767	predicted	3	6.04978830596646	enhancer	drug	PERSICARIN	[K+].COc1cc(ccc1O)C2=C(OS(=O)(=O)[O-])C(=O)c3c(O)cc(O)cc3O2	3319	2
1289370	predicted	3	5.06812189156564	enhancer	molregno	1289370	COC(=O)C1=C(C(=O)OC)C(=O)C2=C(S1)C(=O)C(=C(S2)C(=O)OC)C(=O)OC	3086	3
221421	predicted	3.08667737021135	5.53624963263432	enhancer	molregno	221421	Cc1cccc2C(=O)C=C(Oc12)c3ccccc3	230	17
243042	predicted	3.00228787452803	5.53624963263432	enhancer	molregno	243042	Cc1cccc2OC(=CC(=O)c12)c3ccccc3	230	2
17916	predicted	3.09596058919497	6.06134226891371	enhancer	molregno	17916	Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2	230	8
243284	predicted	3.00381718835832	5.26716290059764	enhancer	drug	7-METHYLFLAVONE	Cc1ccc2C(=O)C=C(Oc2c1)c3ccccc3	1072	2
221419	predicted	3.05360342175919	5.49763692903323	enhancer	drug	6-METHYLFLAVONE	Cc1ccc2OC(=CC(=O)c2c1)c3ccccc3	230	26
62073	actual	3	6.38021124171161	enhancer	molregno	62073	CCc1ccc2C(=O)c3ccccc3C(=O)c2c1	623	19
2075093	predicted	4.73060033481416	2.15102405581829	inhibitor	molregno	2075093	Oc1ccc2c3CCc4ccccc4c3oc2c1	5456	2
2075097	predicted	4.59980033481416	2.15102405581829	inhibitor	molregno	2075097	Oc1ccc2CCc3c(oc4ccccc34)c2c1	5456	2
222080	predicted	4.39168233158995	3.71469854308719	inhibitor	molregno	222080	Cc1ccc2OC(=CC(=O)c2c1)c3ccccc3O	230	17
2076204	predicted	4.3605	2.99219693898415	inhibitor	molregno	2076204	CSc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2	1072	2
2076202	predicted	4.4575	3.23331920758044	inhibitor	molregno	2076202	COc1ccccc1C2=CC(=O)c3ccc(O)cc3O2	1072	2
234302	predicted	4.91278867192686	2.96061950555126	inhibitor	molregno	234302	Cc1c(oc2cc(cc(O)c12)c3ccccc3)C(=O)O	2281	2
85759	predicted	4.41	3.20517914207079	inhibitor	molregno	85759	Oc1ccc(CC2=COc3cc(O)ccc3C2=O)cc1	53	2
407865	predicted	4.32430927771128	2.00043451177402	inhibitor	molregno	407865	Oc1cc(O)cc(c1)c2ccc3cc(O)cc(O)c3c2	3065	2
651417	predicted	4.34113249388	2.85119115769615	inhibitor	molregno	651417	Oc1cccc(c1O)c2ccc3c(O)c(O)ccc3c2	4448	2
177056	predicted	4.33934843603376	2.88983436487551	inhibitor	molregno	177056	Oc1ccc(cc1O)c2ccc3cc(O)c(O)cc3c2	283	5
407866	predicted	4.32430927771128	2.39705974756507	inhibitor	molregno	407866	Oc1ccc2cc(ccc2c1)c3cc(O)c(O)c(O)c3	283	4
651451	predicted	4.33884461935196	2.85119115769615	inhibitor	molregno	651451	Oc1ccc(cc1O)c2ccc3c(O)c(O)ccc3c2	283	3
40360	predicted	4.63475	3.39703550061274	inhibitor	molregno	40360	COc1cccc(Sc2c(oc3ccccc23)C(=O)O)c1	903	3
743529	actual	5.87	2.00043451177402	inhibitor	molregno	743529	COc1ccc(cc1)C2=CC(=O)Oc3c(O)c(O)ccc23	634	25
204175	predicted	4.34673282903667	6.09265405765226	enhancer	molregno	204175	COC(=O)c1cc(O)c2C(=O)c3c(O)cccc3Cc2c1	170	3
1430864	predicted	3.20597718523608	4.98209536717493	enhancer	molregno	1430864	CC(C)OC(=O)c1oc2C(=O)c3ccccc3C(=O)c2c1	8802	2
97100	predicted	3	5.16989590833385	enhancer	molregno	97100	O[C@H]1[C@H](OC(=O)c2c(O)ccc3ccccc23)C=CC1=O	2099	6
96875	predicted	3	4.98365653224892	enhancer	molregno	96875	O[C@@H]1C=CC(=O)[C@H]1OC(=O)c2c(O)ccc3ccccc23	2099	6
335590	predicted	4.62972120498441	2.32410460901928	inhibitor	molregno	335590	COc1cc(\C=C\2/Oc3cc(O)cc(O)c3C2=O)ccc1O	1223	6
1334838	predicted	4.70343123478125	2.57508718242639	inhibitor	molregno	1334838	COc1ccc(cc1O)C2=C(O)C(=O)c3ccc(O)cc3O2	1072	2
373579	predicted	5.4315	2.00043451177402	inhibitor	molregno	373579	COc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2	1072	2
373580	predicted	4.621	2.05063102645544	inhibitor	molregno	373580	COc1ccc2C(=O)C=C(Oc2c1O)c3ccc(O)c(O)c3	1072	2
504237	predicted	4.7583434110877	2.59994445996321	inhibitor	drug	GERALDOL	COc1cc(ccc1O)C2=C(O)C(=O)c3ccc(O)cc3O2	1072	20
713680	predicted	5.4315	2.30723295859202	inhibitor	molregno	713680	COc1cc(O)cc2OC(=CC(=O)c12)c3ccc(O)c(O)c3	1072	2
391909	predicted	4.7858624695625	2.00043451177402	inhibitor	drug	PSI-TECTORIGENIN	COc1c(O)cc(O)c2C(=O)C(=COc12)c3ccc(O)cc3	2967	2
410368	predicted	4.63370664952283	2.19432127656126	inhibitor	drug	4'-HYDROXYWOGONIN	COc1c(O)cc(O)c2C(=O)C=C(Oc12)c3ccc(O)cc3	1072	5
85900	actual	6.242	2.00043451177402	inhibitor	drug	HISPIDULIN	COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3	1072	45
489868	predicted	5.4315	2.00043451177402	inhibitor	molregno	489868	COc1c(O)c(O)c(O)c2C(=O)C=C(Oc12)c3ccccc3	1072	2
247700	predicted	4.70343123478125	2.63090305583728	inhibitor	molregno	247700	COc1ccc2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O	1072	2
410408	predicted	4.75235	2.48515142374211	inhibitor	molregno	410408	CC(OC(=O)CCC(=O)O)c1cc2C(=O)c3ccsc3C(=O)c2s1	3085	2
410407	predicted	4.9245	2.50783742152156	inhibitor	molregno	410407	OC(=O)CCCC(=O)OCc1cc2C(=O)c3ccsc3C(=O)c2s1	3086	2
285452	predicted	6.639	2.00043451177402	inhibitor	drug	EUPAFOLIN	COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)c(O)c3	1072	49
1627889	predicted	3	5.26500417726848	enhancer	molregno	1627889	Fc1ccc(cc1Br)[C@H]2C3=C(COCC3=O)NC4=C2S(=O)(=O)CC4	1439	5
1627904	predicted	3	5.26500417726848	enhancer	molregno	1627904	Fc1ccc(cc1Br)[C@@H]2C3=C(COCC3=O)NC4=C2S(=O)(=O)CC4	1439	5
1826090	predicted	3.14916769407376	5.16835508977973	enhancer	molregno	1826090	Fc1ccc(cc1Br)C2C3=C(COC3=O)NC4=C2S(=O)(=O)CCC4	1439	5
829461	actual	3	8.99995656838041	enhancer	molregno	829461	Brc1ccc(CNc2ccc3ncccc3c2)cc1	6411	12
736754	actual	3	8.99995656838041	enhancer	molregno	736754	Oc1ccc2ccccc2c1CNc3ccc(Br)cn3	4775	12
957359	predicted	3.03550255650241	5.20199259176292	enhancer	molregno	957359	Oc1ccc(CNc2ccccc2Br)c3cccnc13	6107	5
941252	predicted	3.17601466207913	6.03582947824919	enhancer	molregno	941252	Oc1ccc(Br)cc1CNc2cnc3ccccc3c2	4775	10
647530	predicted	3.23491744114434	5.16696645557391	enhancer	molregno	647530	CS(=O)(=O)c1ccc(cc1)n2cncc2c3ccc(Br)cc3	4436	2
1138109	predicted	3.20204950439953	5.27165168257987	enhancer	molregno	1138109	NC(=S)c1cn(nc1c2ccc(Br)cc2)c3ccc(cc3)S(=O)(=O)N	7426	3
542422	predicted	5.26120809456392	3.75643245901446	inhibitor	molregno	542422	CC1=Nc2ccccc2C(=O)N1NCc3ccc(Cl)c(Cl)c3	3958	3
175018	predicted	4.43815579280627	2.77755743478823	inhibitor	molregno	175018	CNc1cc2N(C)C(=O)C(=Cc2cn1)c3c(Cl)cccc3Cl	337	6
899852	actual	3	5.12240640009291	enhancer	molregno	899852	Clc1ccc(C(=O)NCC(=O)OCc2ccccc2)c(Cl)c1	6709	2
999331	actual	3	8.99995656838041	enhancer	molregno	999331	CN(CC(=O)Nc1nc2ccc(F)cc2s1)S(=O)(=O)c3ccc(Cl)cc3	4921	17
734796	actual	3	5.34748739690298	enhancer	molregno	734796	Nc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1c3ccccc3	5378	5
703059	predicted	3	5.57508226537453	enhancer	molregno	703059	Cc1cc2cc(NC(=O)c3cccc(Cl)c3)ccc2[nH]1	2749	3
1405149	predicted	5.24695428637964	2.77911429632344	inhibitor	molregno	1405149	OC(c1ccccc1)c2nc(c[nH]2)c3ccc(Cl)cc3	7864	2
18926	predicted	4.87351508666742	3.68287112399121	inhibitor	molregno	18926	Cc1nc(c2ccc(Cl)cc2)c(s1)c3ccc(cc3)S(=O)(=O)N	1978	4
19034	predicted	4.87351508666742	3.44682620680946	inhibitor	molregno	19034	Cc1nc(c2ccc(cc2)S(=O)(=O)N)c(s1)c3ccc(Cl)cc3	1978	4
910853	actual	3	5.06963592814139	enhancer	molregno	910853	[O-][N+](=O)c1ccc(cc1)C(=O)N2CCSC2c3ccccc3Cl	4793	11
1367269	predicted	3.00881591862081	5.13046624823904	enhancer	molregno	1367269	CS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)c3ccc(Cl)s3)cc1	8650	9
915130	actual	5.679	2.00043451177402	inhibitor	molregno	915130	Clc1ccc(s1)S(=O)(=O)Nc2ccccc2C(=O)NCc3occc3	5047	17
926092	actual	3	8.99995656838041	enhancer	molregno	926092	Clc1ccc(\C=C\2/SC(=S)N(CC(=O)NC3CS(=O)(=O)C=C3)C2=O)cc1	6385	8
809678	actual	6.372	2.00043451177402	inhibitor	molregno	809678	[Br-].C[n+]1c2SCC(=Nn2c3ccccc13)c4ccc(Cl)cc4	4135	14
405291	predicted	3.07784270725055	5.02787681691596	enhancer	molregno	405291	Cl.NC(=N)c1ccc2nc(\C=C\c3ccccc3Cl)[nH]c2c1	3047	4
405291	predicted	3.07784270725055	5.02787681691596	enhancer	molregno	405291	Cl.NC(=N)c1ccc2nc(\C=C\c3ccccc3Cl)[nH]c2c1	3047	4
405302	predicted	3.07784270725055	5.02787681691596	enhancer	molregno	405302	Cl.NC(=N)c1ccc2nc(\C=C/c3ccccc3Cl)[nH]c2c1	3047	4
405302	predicted	3.07784270725055	5.02787681691596	enhancer	molregno	405302	Cl.NC(=N)c1ccc2nc(\C=C/c3ccccc3Cl)[nH]c2c1	3047	4
1524785	predicted	3.9225	5.01661337871226	enhancer	molregno	1524785	NC(=O)CNc1nc(nc2ccccc12)c3ccc(Cl)cc3	9106	2
1682524	actual	6.193	2.00043451177402	inhibitor	molregno	1682524	Clc1cccc(\C=N/NC(=O)c2oc(Cn3cccn3)cc2)c1	7331	3
901464	predicted	4.70307644827306	2.60306328596507	inhibitor	molregno	901464	Cc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1	5325	8
931013	predicted	4.38839762205344	3.49212460931496	inhibitor	molregno	931013	CC(=O)Nc1cccc(c1)c2csc(Nc3ccc(Cl)cn3)n2	3667	22
1029177	predicted	4.42070232409803	3.64791357342524	inhibitor	molregno	1029177	CC(=O)Nc1ccc(cc1)c2csc(Nc3ccc(Cl)cn3)n2	5505	10
350616	predicted	3.27927640025448	5.09145329910399	enhancer	molregno	350616	NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc3ccncc3	2694	2
350617	predicted	3.20143369300393	5.09145329910399	enhancer	molregno	350617	NC(=O)c1c(SCc2ccccc2Cl)nsc1Nc3ccncc3	2694	2
214080	predicted	4.46326146403722	3.28738303691652	inhibitor	molregno	214080	Cc1cc(c(S)cc1Cl)S(=O)(=O)Nc2nc(N)nc3nc4ccccc4n23	1620	2
107540	predicted	4.37137789928478	3.84374216216822	inhibitor	molregno	107540	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)n3cnc(C)c3	1861	9
1285689	predicted	4.34990765702829	2.9189166591281	inhibitor	molregno	1285689	Cc1ccc(cc1)C(=O)N\N=C(\CC(=O)c2cccs2)/C(F)(F)F	4803	21
73477	predicted	3.90609681393188	5.43771004452672	enhancer	molregno	73477	CCC(=O)Nc1c(ccc2ccccc12)C(O)(C(F)(F)F)C(F)(F)F	1375	5
872761	actual	5.273	2.00043451177402	inhibitor	molregno	872761	Cc1cc2ncn(C(=O)c3ccc(F)cc3)c2cc1C	5327	2
86418	predicted	4.89815463885564	3.06357509502275	inhibitor	molregno	86418	Cc1ccc(N)c2C(=O)C=C(Oc12)c3ccc(N)c(F)c3	230	2
1147172	predicted	4.49375	3.28551165122963	inhibitor	molregno	1147172	Cc1[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)O	7496	2
1403108	predicted	3.08896438137548	5.29010636364998	enhancer	molregno	1403108	CC(O)(c1cccc(F)c1)c2nc(cs2)c3ccncc3	8714	3
977450	predicted	3.15997822355674	5.12181502824837	enhancer	molregno	977450	Fc1cccc(c1)c2nc(CCNC(=O)c3cccs3)cs2	6842	6
906021	predicted	3.1430730616887	5.11134639509835	enhancer	molregno	906021	Fc1ccc(cc1)c2nc(CCNC(=O)c3cccs3)cs2	6842	8
871893	actual	3	5.65854134728041	enhancer	molregno	871893	Fc1ccccc1NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2	5803	4
1686938	predicted	5.78154890259396	2.23619760473075	inhibitor	molregno	1686938	Fc1ccc(\C=N\n2c(S)nnc2COc3ccccc3)cc1	6412	12
1346438	predicted	3.00758200363292	4.98403267974369	enhancer	molregno	1346438	C\C(=N/Nc1nc(cs1)c2ccc(I)cc2)\c3ccccn3	5160	5
936382	actual	3	5.01737409606942	enhancer	molregno	936382	Cc1cccc2c3nc4ccccc4nc3n(C)c12	4859	16
95367	predicted	3.49116932727663	5.40526799259833	enhancer	molregno	95367	Nc1ccc2c(N)c3Cc4ccccc4c3nc2c1	1413	2
95385	predicted	3.153417671777	5.40526799259833	enhancer	molregno	95385	Nc1ccc2nc3c(Cc4ccccc34)c(N)c2c1	1413	2
429502	predicted	3.17531782783484	5.11081870238271	enhancer	molregno	429502	Cn1c2c(CC(=O)Nc3cccnc23)c4ccccc14	3286	5
715407	predicted	3.35498353651914	6.6233144508609	enhancer	molregno	715407	COc1ccc2cc([nH]c2c1)c3n[nH]c4ccccc34	1234	2
1216920	predicted	4.98982142857143	3.01251194644535	inhibitor	molregno	1216920	NC1=C(C#N)C(c2ccccc2)c3ccc(N)cc3O1	2528	7
37352	predicted	3.24565647598264	5.14562326787685	enhancer	molregno	37352	O=C(Nc1ccccc1)Nc2ccc3ccncc3c2	87	2
243497	predicted	3.5855	5.51287982778039	enhancer	molregno	243497	O=C1NCCc2c([nH]c3cccc1c23)c4cccnc4	1230	2
1271249	predicted	3.22821245607028	5.40165135390588	enhancer	molregno	1271249	Oc1c2c(CCc3ccccc23)nn1c4ccccn4	7997	4
1686378	predicted	3.2989613096794	5.1528596478101	enhancer	molregno	1686378	OC(=O)C(F)(F)F.C=CC(=O)Nc1cccc(Oc2cc[nH]c3nccc23)c1	7212	11
194271	predicted	4.29718194285994	2.66259674935714	inhibitor	molregno	194271	Cc1ccc(cc1)C(=O)Nc2nc(O)c3ccccc3n2	1069	2
215495	predicted	3	6.31414598625972	enhancer	molregno	215495	Cn1cnc2C(=O)N(Cc3occc3)c4ccccc4c12	132	2
1348349	predicted	4.4805	2.7445943161097	inhibitor	molregno	1348349	O=C1CC(C(=O)N1)c2c([nH]c3ccccc23)c4ccc[nH]4	8553	6
894314	actual	5.503	2.00043451177402	inhibitor	molregno	894314	CC(=O)Nc1sc(NC(=O)c2ccccc2)nc1c3cccs3	6328	4
2081286	predicted	4.39283333333333	2.90554370365877	inhibitor	molregno	2081286	[O-][N+](=O)c1ccc2N(C=C)N(Cc3ccccc3)C(=O)c2c1	8680	2
207092	predicted	4.95564817310489	2.99117740725938	inhibitor	molregno	207092	Oc1ccc(NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1	1629	7
407032	predicted	4.51461021574146	2.2257038919569	inhibitor	molregno	407032	Oc1ccc(cc1O)C(=O)N\N=C\c2c[nH]c3ccccc23	3108	16
1685488	predicted	4.41099654811267	2.86536184692817	inhibitor	molregno	1685488	Oc1ccc(\C=N/c2sc3CCCCc3c2C#N)cc1[N+](=O)[O-]	5363	15
439661	predicted	5.16175066962833	2.97444289228051	inhibitor	molregno	439661	Cc1cc(\C=C\2/SC(=S)NC2=O)c(C)n1c3cccc(c3)[N+](=O)[O-]	3184	2
315218	predicted	4.34235602492205	4.36780843080001	inhibitor	molregno	315218	O=C(Nc1nccs1)c2ncsc2CCOC(=O)c3ccccc3	2456	2
931776	actual	5.304	2.00043451177402	inhibitor	molregno	931776	Cc1ccc(cc1)S(=O)(=O)NN2C(=S)S\C(=C/c3cccnc3)\C2=O	2600	7
962894	predicted	4.2895291112861	2.63552225892644	inhibitor	molregno	962894	Cc1ccc(cc1)S(=O)(=O)NN2C(=S)S\C(=C/c3ccccn3)\C2=O	2600	9
1079185	predicted	4.53291799200824	3.15557078446902	inhibitor	molregno	1079185	OCCNc1ncnc2oc(c3occc3)c(c4occc4)c12	7225	8
772466	actual	3	5.30756086282294	enhancer	molregno	772466	CC(=O)NC(c1cccs1)c2cc(c3cccnc3c2O)[N+](=O)[O-]	5179	38
490832	predicted	4.39275	2.37704186592493	inhibitor	molregno	490832	NS(=O)(=O)c1ccc(NNC(=O)C2=Cc3ccccc3OC2=O)cc1	3649	2
440838	predicted	4.304	3.27241585263862	inhibitor	molregno	440838	NS(=O)(=O)c1ccc(N\C=C\2/C(=O)Nc3ccc(cc23)C(=O)O)cc1	2114	3
939357	actual	3	5.32735893438633	enhancer	molregno	939357	[O-][N+](=O)c1ccc(s1)C(=O)OCC(=O)N2CCC(=N2)c3ccccc3	6398	15
712869	predicted	4.40415	3.36275921229784	inhibitor	molregno	712869	[Cl-].C[n+]1cc2Sc3ccc(N)cc3Nc2c4ccccc14	4600	3
943008	predicted	4.47156571678659	2.79417584644025	inhibitor	molregno	943008	COc1ccc(cc1OC)c2nn3c(nnc3s2)c4ccccn4	5362	14
845615	actual	3	8.99995656838041	enhancer	molregno	845615	COc1ccccc1Nc2nnc(SCC3=CC(=O)N4C=CSC4=N3)s2	6294	12
947044	actual	3	5	enhancer	molregno	947044	Cc1ccc(NC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3)cc1	6756	3
102803	predicted	3.00673492869487	5.25009777003861	enhancer	molregno	102803	[O-][N+](=O)c1ccc2OC(Cc2c1)C(c3ccccc3)n4cnnn4	1477	2
213430	predicted	4.42609951533855	3.18374935593071	inhibitor	molregno	213430	Oc1cc(cnc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3	1648	2
242630	predicted	4.48779510697821	2.91180638540351	inhibitor	molregno	242630	Nc1ccccc1C(=O)NCc2cc(cc3nc(O)c(O)nc23)[N+](=O)[O-]	1874	6
829572	actual	3	5.52476288915489	enhancer	molregno	829572	[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)NCCc2nc3ccccc3[nH]2	6259	7
777959	actual	3	5.32735893438633	enhancer	molregno	777959	Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(s3)[N+](=O)[O-])cc2)n1	5325	24
944415	actual	3	5.34748739690298	enhancer	molregno	944415	CC(=O)Nc1ccc(cc1)C(=O)NNC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]	6317	4
1746401	predicted	4.34925	2.83888664710204	inhibitor	molregno	1746401	Cl.Nc1nc(c[nH]1)c2cccc(NC(=O)c3cc4sccc4[nH]3)c2	9744	4
1031976	predicted	4.31896674869088	2.89451336259545	inhibitor	molregno	1031976	CCc1cc2c(N=Nc3c(O)[nH]c4ccccc34)ncnc2s1	5783	8
798832	predicted	4.32172172325988	3.11291890846709	inhibitor	molregno	798832	Cc1sc2ncnc(N=Nc3c(O)[nH]c4ccccc34)c2c1C	5783	14
702333	predicted	5.717	2.82222959611721	inhibitor	molregno	702333	Nc1ccc(Nc2ncnc3c4cc(N)ccc4sc23)cc1	191	2
702268	predicted	5.70925	2.84312589033585	inhibitor	molregno	702268	Nc1cccc(Nc2ncnc3c4cc(N)ccc4sc23)c1	191	3
1683226	actual	5.09	2.00043451177402	inhibitor	molregno	1683226	Sc1nnc(c2ccncc2)n1\N=C\C=C\c3ccccc3	5560	11
1140074	predicted	3.31231458644002	5.42573824252998	enhancer	molregno	1140074	Nc1ncnc(n1)n2c(Nc3cccc(O)c3)nc4ccccc24	7435	3
1697502	predicted	4.30033314955336	3.06089353032741	inhibitor	molregno	1697502	Oc1c(\C=N\NC(=O)Cn2nnc(n2)c3ccccc3)cccc1[N+](=O)[O-]	4871	14
1328509	predicted	4.28953097796936	2.99369972918903	inhibitor	molregno	1328509	Oc1ccc(cc1\C=N\NC(=O)Cn2nnc(n2)c3ccccc3)[N+](=O)[O-]	4871	11
1790667	predicted	3.07784270725055	5.58207659348852	enhancer	molregno	1790667	Cn1cc(cn1)c2cnc3nnn(Cc4ccc5nccn5c4)c3n2	9940	5
1699014	actual	5.256	2.00043451177402	inhibitor	molregno	1699014	C\C(=N\O)\c1ccc2ccc3ccccc3c2c1	7285	11
1431401	predicted	3.3496205169508	5.53420159655086	enhancer	molregno	1431401	CN1C(=O)c2ccccc2C(=C)c3cc(O)ccc13	8810	4
850460	actual	5.348	2.00043451177402	inhibitor	molregno	850460	Cc1ccc2[nH]c(C(=O)O)c(c3ccccc3)c2c1	5270	12
920184	actual	3	5.0871501757189	enhancer	molregno	920184	OC1=CC(=O)N(Cc2ccccc2)c3ccccc13	5528	9
864676	actual	5.286	2.00043451177402	inhibitor	molregno	864676	Cc1c(C(=O)O)c2cc(O)ccc2n1c3ccccc3	6970	3
1101146	actual	6.178	2.00043451177402	inhibitor	molregno	1101146	CNc1ccc(cc1)C2(O)C(=O)c3ccccc3C2=O	7321	1
2092904	predicted	5.0145	3.23643524597365	inhibitor	molregno	2092904	C=C1CC2(OC1=O)C(=O)N(CCC#C)c3ccccc23	7255	2
1422247	predicted	4.41004876106651	2.00043451177402	inhibitor	molregno	1422247	OC(=O)c1ccc(O)c(Cc2ccc3cc[nH]c3c2)c1	8750	2
548984	predicted	4.3795	3.06711881593127	inhibitor	molregno	548984	Cl.ONc1ccc(cc1)S(=O)(=O)c2cccc3ccccc23	2361	2
873992	actual	3	8.99995656838041	enhancer	molregno	873992	Cc1oc(cc1COc2cccc3cccnc23)C(=O)O	4962	21
922592	actual	3	5.14017870316504	enhancer	molregno	922592	COC(=O)c1ccc(OC(=O)C[S+]([O-])c2ccccc2[N+](=O)[O-])cc1	6155	6
347855	predicted	4.36234623944472	4.62392695100293	both	molregno	347855	Cn1c2c(CSc3ccccc23)c4ccc(O)cc14	2688	2
135960	predicted	5.1870995624669	3.56833391217569	inhibitor	molregno	135960	O=C1N2CCS[C@@]2(c3ccccc3)c4ccccc14	1119	2
135336	predicted	5.26641022600963	4.09591724644076	inhibitor	molregno	135336	S=C1N2CCSC2(c3ccccc3)c4ccccc14	1119	2
1464371	predicted	3	5.10586123142053	enhancer	molregno	1464371	CC(C)(C)C1=NN(C(=O)O1)c2cc3nc(SCC=C(Cl)Cl)sc3cc2Br	7983	2
78071	predicted	4.28406801982938	2.69464397890105	inhibitor	molregno	78071	Cc1cc(Br)c(O)c(c1)c2cc3cc(ccc3[nH]2)C(=N)N	595	7
796700	actual	5.966	2.00043451177402	inhibitor	molregno	796700	COC(=O)CNc1c(nc2ccc(Br)cn12)c3ccccc3	5334	14
909219	predicted	3.01024585884638	5.03146765217208	enhancer	molregno	909219	CCOc1ccc(Br)cc1C2=NN(C(O2)c3ccc(s3)[N+](=O)[O-])C(=O)C	6410	24
933137	actual	8.337	2.00043451177402	inhibitor	molregno	933137	CN1C(=O)NC(=O)c2c1nc(Br)n2CCCSc3oc4ccccc4n3	3614	11
1623425	predicted	4.33425	3.90760416817428	inhibitor	molregno	1623425	NNC(=O)c1cn(nc1c2ccc(Br)cc2)c3ccc(cc3)S(=O)(=O)N	7426	5
553177	predicted	4.29181913082826	4.44078864128402	enhancer	molregno	553177	Cl.CN(\N=C\c1cnc2ccc(Br)cn12)S(=O)(=O)c3cc(ccc3C)[N+](=O)[O-]	2902	10
803563	actual	3	5.0871501757189	enhancer	molregno	803563	OC(COc1ccc(Br)cc1)CN2C(=O)c3ccccc3S2(=O)=O	5232	7
1366782	predicted	4.3305	3.40380192972845	inhibitor	molregno	1366782	Clc1cccc(CN2C=NC(=O)c3sc(nc23)N4CCOCC4)c1Cl	8634	5
919142	actual	3	5.05217801166507	enhancer	molregno	919142	[Br-].Cn1c[n+](Cc2cc(Cl)ccc2OC(F)F)c3ccccc13	6658	2
520865	predicted	4.34725	3.42506257745289	inhibitor	molregno	520865	C[C@@H]1CN(Cc2ccc(nc2)c3ccc(F)c(Cl)c3)C(=O)O1	3678	2
252889	predicted	3.13767946206305	5.14685827516531	enhancer	molregno	252889	Oc1ccc2ncnc(NCCc3ccc(Cl)cc3)c2c1	2018	3
891792	actual	6.311	2.00043451177402	inhibitor	molregno	891792	NC(=NO)c1cn(Cc2ccccc2Cl)c3ccccc13	6954	7
891792	actual	6.311	2.00043451177402	inhibitor	molregno	891792	NC(=NO)c1cn(Cc2ccccc2Cl)c3ccccc13	6954	7
891792	actual	6.311	2.00043451177402	inhibitor	molregno	891792	NC(=NO)c1cn(Cc2ccccc2Cl)c3ccccc13	6954	7
944599	actual	3	4.98262590393058	enhancer	molregno	944599	CCOC(=O)Cn1c(nc2ccccc12)c3ccc(Cl)nc3	5519	6
844296	actual	6.496	2.00043451177402	inhibitor	molregno	844296	Clc1cccc(c1)N2C(=O)CC(NNc3ccccc3)C2=O	5900	10
1412856	predicted	4.8145	2.55969319850136	inhibitor	molregno	1412856	COc1ccc(c(OC)c1)n2c(S)nnc2c3ccc(Cl)cc3	5598	2
827731	actual	4.91	2.00043451177402	inhibitor	molregno	827731	COc1cc(c(OC)cc1Cl)n2c(S)nnc2c3ccccc3	5598	8
1339564	predicted	4.344	3.48577794500368	inhibitor	molregno	1339564	Clc1ccccc1C2SCCC(=O)N2NC(=O)c3ccncc3	8503	3
301594	predicted	4.43659108677496	2.93622588494497	inhibitor	molregno	301594	CS(=O)(=O)c1ccc(cc1)N(Cc2ccsc2)C(=O)Nc3ncc(Cl)s3	2359	2
301593	predicted	4.98917300343961	2.93622588494497	inhibitor	molregno	301593	CS(=O)(=O)c1ccc(cc1)N(Cc2cccs2)C(=O)Nc3ncc(Cl)s3	2359	2
854394	predicted	4.29378630587543	2.71942468350199	inhibitor	molregno	854394	Cc1ccc(OCc2nnc(S)n2c3ccc(Cl)cc3)cc1	5834	6
713524	actual	5.681	2.00043451177402	inhibitor	molregno	713524	Cc1ccc(N2C(=S)NN=C2c3ccc(Cl)cc3)c(C)c1	4603	13
713427	predicted	5.04355799612994	2.4265870343615	inhibitor	molregno	713427	Cc1ccc(N2C(=S)NN=C2c3cccc(Cl)c3)c(C)c1	4603	2
248655	predicted	4.4585	2.68609394093028	inhibitor	molregno	248655	Clc1ccc(cc1)c2cnc3c(ncnc3n2)N4CCOCC4	1294	2
549621	predicted	3.15994814279708	5.31277898937676	enhancer	molregno	549621	Cl.CN(\N=C\c1cnc2ccc(Cl)cn12)S(=O)(=O)c3cc(ccc3C)[N+](=O)[O-]	2902	3
1617633	predicted	4.33425	2.41479599509602	inhibitor	molregno	1617633	CCCc1onc(c2oc(Cl)cc2)c1c3ccccc3	9471	3
2074661	predicted	4.38108782773029	2.90665013602941	inhibitor	molregno	2074661	COc1ccc(cc1)C2SCC(=O)N2c3ccc(Cl)cc3	3739	3
762693	actual	4.886	2.00043451177402	inhibitor	molregno	762693	OC(=O)C(CC(=O)c1ccccc1)Nc2ccccc2Cl	5976	18
797672	predicted	4.34458072948803	3.50432251736666	inhibitor	molregno	797672	Clc1ccc(cc1)S(=O)(=O)NCC(c2occc2)S(=O)(=O)c3cccs3	4939	8
986715	predicted	3.01299497933588	5.30116566881863	enhancer	molregno	986715	OC(=O)C(Cc1ccccc1)NS(=O)(=O)c2cc(ccc2Cl)C(=O)O	5635	5
1575447	predicted	6.80608376795694	2.73455634159723	inhibitor	molregno	1575447	Cc1ccc(cc1)N2C(SCC2=O)c3ccc(Cl)cc3	3739	3
32826	predicted	4.28407707824282	3.00804346542693	inhibitor	molregno	32826	CC1(C)OC(=Nc2ccc(cc12)c3ccccc3Cl)S	559	2
1028845	actual	4.799	2.00043451177402	inhibitor	molregno	1028845	COc1c(F)c(F)c(C(=O)O)c(Nc2ccc(C)cc2C)c1F	450	7
1334055	predicted	4.50825	3.67396318923232	inhibitor	molregno	1334055	COc1ccc(CS(=O)(=O)\C=C\c2c(F)cc(F)cc2F)cc1N	7461	3
1562807	predicted	4.42553498242811	2.4809446892881	inhibitor	molregno	1562807	OC(=O)CNC(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1	5821	9
777922	actual	6.911	2.00043451177402	inhibitor	molregno	777922	Fc1cccc(c1)C(=O)N2CCN=C2SCc3cccnc3	5766	5
877196	actual	6.258	2.00043451177402	inhibitor	molregno	877196	Fc1ccccc1C(=O)N2CCN=C2SCc3cccnc3	5766	4
307235	predicted	4.30898952845671	3.574203537275	inhibitor	molregno	307235	Cc1[nH]c(c(C)c1c2ccnc(Nc3ccc(F)cc3)n2)[N+](=O)[O-]	2398	4
549606	predicted	3.24220639068878	5.14078168141313	enhancer	molregno	549606	Cl.CN(\N=C\c1cnc2ccc(F)cn12)S(=O)(=O)c3cc(ccc3C)[N+](=O)[O-]	2902	3
477954	predicted	4.47488272569603	2.93445867582297	inhibitor	molregno	477954	CCNc1nc2sc(nc2c3c1ncn3C)c4ccc(F)cc4	3425	4
1102532	actual	7.309	2.00043451177402	inhibitor	molregno	1102532	COc1ccc(cc1)C2SCC(=O)N2c3ccc(F)cc3	3739	3
741508	actual	6.662	2.00043451177402	inhibitor	molregno	741508	COC(=O)c1c2CSCn2c(c3ccc(F)cc3)c1C(=O)OC	5806	4
2075003	predicted	7.00275	2.55311580372859	inhibitor	molregno	2075003	Cc1ccc(cc1)C2SCC(=O)N2c3ccc(F)cc3	3739	3
1752543	predicted	3.09273336039555	5.12676127073981	enhancer	molregno	1752543	COc1ccc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)cc1I	1602	2
735121	actual	3	5.41017446508905	enhancer	molregno	735121	[Cl-].Cc1cc[n+](c2ccccc2)c3ccccc13	5640	15
909095	predicted	4.43442396237544	2.86237209693904	inhibitor	molregno	909095	[I-].C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1	4126	24
909095	predicted	4.43442396237544	2.86237209693904	inhibitor	molregno	909095	[I-].C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1	4126	24
909095	predicted	4.43442396237544	2.86237209693904	inhibitor	molregno	909095	[I-].C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1	4126	24
584223	predicted	4.62138175687918	3.12360955279148	inhibitor	molregno	584223	C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1	4126	3
584223	predicted	4.62138175687918	3.12360955279148	inhibitor	molregno	584223	C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1	4126	3
584223	predicted	4.62138175687918	3.12360955279148	inhibitor	molregno	584223	C[n+]1ccc(\C=C\c2c[nH]c3ccccc23)cc1	4126	3
83463	predicted	3.12637442303769	5.24462405690078	enhancer	molregno	83463	C1CN=C(N1)c2ccc3c(Cc4ccccc34)c2	1806	3
167509	predicted	3.71103753571688	5.05683198565716	enhancer	molregno	167509	C1Cc2cccc3cccc(C1c4c[nH]cn4)c23	1872	7
513151	predicted	5.36560013392567	3.253962402697	inhibitor	molregno	513151	N#CC1CCc2cc(ccc2C1)c3cccnc3	3747	5
1950410	predicted	4.43605927771128	2.92524696084067	inhibitor	molregno	1950410	[I-].Cc1ccc(cc1)C2=Cc3c(ccc[n+]3C)C(=O)N2	10768	2
2094916	predicted	4.55541796948866	3.06639522200262	inhibitor	molregno	2094916	Cc1ccc(cc1)C2=Nc3cc(C)ccc3C(=O)N2	4407	2
369166	actual	5.544	2.00043451177402	inhibitor	molregno	369166	CC1=NN(C(=O)C1c2ccccc2)c3ccccc3	2809	5
893612	actual	3	8.99995656838041	enhancer	molregno	893612	Oc1ccccc1CNc2cccc3cccnc23	717	21
700240	predicted	3.20787416402357	5.0464037419225	enhancer	molregno	700240	OC(c1ccccc1)(c2ccccc2)c3c[nH]cn3	4534	2
764397	actual	4.421	2.00043451177402	inhibitor	molregno	764397	Oc1ccccc1CNc2cnc3ccccc3c2	717	19
2094888	predicted	4.52915177473625	3.15358758254996	inhibitor	molregno	2094888	COc1cccc2C(=O)NC(=Nc12)c3ccc(C)cc3	4407	5
2093898	predicted	4.47043333333333	2.55445745223918	inhibitor	molregno	2093898	COc1cccc(c1)c2nc(OC)c3ccccc3n2	11651	9
764441	actual	3	8.99995656838041	enhancer	molregno	764441	CCOC(=O)Nc1c2ccccc2nc3ccccc13	5425	12
890815	predicted	3.14201022600963	5.87267429224707	enhancer	molregno	890815	COC(c1ccccc1)c2nc3ccccc3nc2O	7208	4
1294693	predicted	3.09948500216801	7.25007605422881	enhancer	molregno	1294693	COc1ccccc1Cc2nc3ccccc3nc2O	8469	2
1138788	predicted	4.99867464347437	4.08207392396215	inhibitor	molregno	1138788	NC(=O)c1cc(cc2cc[nH]c12)c3cccc(CO)c3	7441	3
1138789	predicted	4.99867464347437	4.08207392396215	inhibitor	molregno	1138789	NC(=O)c1cc(cc2cc[nH]c12)c3ccc(CO)cc3	7441	3
240969	predicted	4.34193540705996	2.67799497437924	inhibitor	molregno	240969	Oc1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1	1968	2
2094061	predicted	4.41952280322291	3.52401842881994	inhibitor	molregno	2094061	CS(=O)(=O)c1ccc(cc1)n2cc(cn2)c3ccccc3	11662	2
862105	actual	3	5.30756086282294	enhancer	molregno	862105	O=C(COc1cccc2cccnc12)NCc3cccs3	3107	3
1023646	actual	3	5.06963592814139	enhancer	molregno	1023646	COc1ccc(NC(=O)c2oc3ccccc3c2C)cn1	5810	5
934216	actual	5.284	2.00043451177402	inhibitor	molregno	934216	Cl.Cc1ccc(cc1)S(=O)(=O)Nc2ccc(O)c3ncccc23	3040	22
2074662	predicted	4.31898387280903	2.44554648044626	inhibitor	molregno	2074662	Cc1ccc(cc1)N2C(SCC2=O)c3ccc(cc3)[N+](=O)[O-]	3739	3
927825	actual	3	5	enhancer	molregno	927825	CC(=O)CSC1=Nc2scc(c3occc3)c2C(=O)N1CC=C	6087	26
953226	actual	5.811	2.00043451177402	inhibitor	molregno	953226	OC(=O)CCc1ccc(c2cccs2)n1NC(=O)c3cccs3	6526	4
1788484	predicted	4.65125	2.91656030604505	inhibitor	molregno	1788484	Oc1ccc(\C=C\C(=O)NNC(=O)c2ccccc2)cc1O	9970	2
987909	actual	5.342	2.00043451177402	inhibitor	molregno	987909	COc1ccc(cc1)N2C(SCC2=O)c3ccccc3[N+](=O)[O-]	285	6
1746520	predicted	5.30475	2.95489833896932	inhibitor	molregno	1746520	COc1ccccc1N2C(SCC2=O)c3cccc(c3)[N+](=O)[O-]	285	3
992466	actual	5.229	2.00043451177402	inhibitor	molregno	992466	COc1ccc(cc1)N2C(SCC2=O)c3ccc(cc3)[N+](=O)[O-]	3739	4
874930	actual	5.625	2.00043451177402	inhibitor	molregno	874930	CSc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1	6373	9
136824	predicted	4.7125	4.36684744982423	inhibitor	molregno	136824	Cc1cccc(n1)C23SCCN2C(=O)c4ccccc34	1119	2
136157	predicted	4.7125	4.36684744982423	inhibitor	molregno	136157	Cc1ccnc(c1)C23SCCN2C(=O)c4ccccc34	1119	2
37168	predicted	4.80080409040385	2.96498822286714	inhibitor	molregno	37168	C=C(c1ccccc1OCc2ccsc2)n3ccnc3	1326	3
140202	predicted	4.67513162418962	3.87051064618839	inhibitor	molregno	140202	CC1CCc2nc3sc4ccccc4c3c(N)c2C1=O	1833	18
966650	actual	5.943	2.00043451177402	inhibitor	molregno	966650	[Br-].Cc1csc(Nc2ccccc2)[n+]1c3ccccc3	6619	11
966650	actual	5.943	2.00043451177402	inhibitor	molregno	966650	[Br-].Cc1csc(Nc2ccccc2)[n+]1c3ccccc3	6619	11
584446	actual	5.944	2.00043451177402	inhibitor	molregno	584446	[Br-].C[n+]1c2SCC(=Nn2c3ccccc13)c4ccccc4	4135	23
539683	predicted	4.28484085151288	2.96632761719842	inhibitor	molregno	539683	Cl.NC(=N)NN=Cc1ccc2ccc3ccccc3c2c1	3926	3
527336	predicted	4.28484085151288	2.96632761719842	inhibitor	molregno	527336	Cl.NC(=N)NN=Cc1ccc2c(ccc3ccccc23)c1	3926	2
535351	predicted	4.28484085151288	2.96632761719842	inhibitor	molregno	535351	Cl.NC(=N)NN=Cc1cc2ccccc2c3ccccc13	3926	3
792705	actual	6.112	2.00043451177402	inhibitor	molregno	792705	N(c1ccccn1)c2ccccc2Nc3ccccn3	1030	5
180801	predicted	4.34439993649403	3.04460467362596	inhibitor	molregno	180801	NC(=N)Nc1nccc2c(cccc12)c3ccccc3	2264	2
1688454	predicted	4.76498325336695	2.87926653221402	inhibitor	molregno	1688454	C\C(=N/Nc1nncc2ccccc12)\c3ccc(O)cc3	5914	11
162004	predicted	3.15800580367635	5.37665810099292	enhancer	molregno	162004	Oc1nc2c3ccccc3C4(CCCN4)c2n5ccnc15	759	12
1681101	actual	6.934	2.00043451177402	inhibitor	molregno	1681101	C\C(=N/Nc1nc2ccccc2[nH]1)\c3ccc4OCOc4c3	3917	20
981031	actual	6.541	2.00043451177402	inhibitor	molregno	981031	Cc1cccc(c1)c2cnn(c2N)c3cccc(c3)[N+](=O)[O-]	5965	13
2080802	predicted	3.06537204174662	5.16134171144952	enhancer	molregno	2080802	CNC(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1	5952	2
1300871	predicted	5.85325	2.47282020364408	inhibitor	molregno	1300871	C1COc2cc(\C=N\Nc3nc4ccccc4[nH]3)ccc2O1	3917	21
1001505	actual	5.619	2.00043451177402	inhibitor	molregno	1001505	O=C(CC#N)Nc1ccc(cc1)C(=O)NCc2ccccn2	4854	3
460783	predicted	4.99499563448617	3.25940399687867	inhibitor	molregno	460783	Oc1ccc(Nc2ccnc(Nc3ccc(O)cc3)n2)cc1	1464	2
1832583	predicted	5.48978023541425	3.28121057723074	inhibitor	molregno	1832583	Oc1cccc(Nc2ccnc(Nc3cccc(O)c3)n2)c1	1501	2
315411	predicted	3.0999382931895	5.06223749604986	enhancer	molregno	315411	ONC(=O)Cc1csc(NC(=O)Nc2cccc3ccccc23)n1	2455	5
1034861	actual	7.417	2.00043451177402	inhibitor	molregno	1034861	COc1ccc(cc1)n2nnnc2S(=O)(=O)Cc3ccc(cc3)C(=O)O	4954	21
899448	predicted	3.776	5.00131491451156	enhancer	molregno	899448	CCOC(=O)c1noc2N=C(C)N(Cc3ccc(cc3)[N+](=O)[O-])C(=O)c12	5041	3
389462	predicted	4.671400582269	2.74678934050796	inhibitor	molregno	389462	COc1cc(cc(c1O)[N+](=O)[O-])C2C3=C(COC3=O)Nc4[nH]nc(C)c24	2950	3
1490383	predicted	4.67075	3.39351358973073	inhibitor	molregno	1490383	Cc1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1	8977	3
1706046	predicted	4.54162152512029	2.87229038505509	inhibitor	molregno	1706046	Cl.Cl.NC(=N)c1cccc(c1)c2cc(on2)c3cncc(c3)C(=N)N	3967	3
1704732	predicted	4.52718843088824	2.83015017196146	inhibitor	molregno	1704732	Cl.Cl.NC(=N)c1cccc(c1)c2onc(c2)c3cncc(c3)C(=N)N	3967	3
1706051	predicted	4.52718843088824	3.31547044116753	inhibitor	molregno	1706051	Cl.Cl.NC(=N)c1cccc(c1)c2cc(on2)c3cc(ccn3)C(=N)N	3967	3
1704944	predicted	4.54293584909905	2.87774397501462	inhibitor	molregno	1704944	Cl.Cl.NC(=N)c1cccc(c1)c2cc(on2)c3ccc(nc3)C(=N)N	3967	4
1704500	predicted	4.54293584909905	2.87774397501462	inhibitor	molregno	1704500	Cl.Cl.NC(=N)c1ccc(nc1)c2onc(c2)c3cccc(c3)C(=N)N	3967	3
1705830	predicted	4.53714111383216	3.0069178607315	inhibitor	molregno	1705830	Cl.Cl.NC(=N)c1cccc(c1)c2onc(c2)c3ccc(nc3)C(=N)N	3967	4
1705834	predicted	4.54293584909905	2.87774397501462	inhibitor	molregno	1705834	Cl.Cl.NC(=N)c1ccc(nc1)c2cc(on2)c3cccc(c3)C(=N)N	3967	3
1705391	predicted	4.54162152512029	2.87774397501462	inhibitor	molregno	1705391	Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3cc(ccn3)C(=N)N	3967	3
1705625	predicted	4.58045258065464	3.0069178607315	inhibitor	molregno	1705625	Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3cncc(c3)C(=N)N	3967	4
1705392	predicted	4.53714111383216	3.0069178607315	inhibitor	molregno	1705392	Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3ccc(nc3)C(=N)N	3967	4
1705832	predicted	4.53714111383216	3.0069178607315	inhibitor	molregno	1705832	Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3ccc(cn3)C(=N)N	3967	4
1705826	predicted	4.58045258065464	3.0069178607315	inhibitor	molregno	1705826	Cl.Cl.NC(=N)c1ccc(cc1)c2onc(c2)c3cncc(c3)C(=N)N	3967	4
1705627	predicted	4.53714111383216	3.0069178607315	inhibitor	molregno	1705627	Cl.Cl.NC(=N)c1ccc(cc1)c2onc(c2)c3ccc(nc3)C(=N)N	3967	4
1705833	predicted	4.53714111383216	3.0069178607315	inhibitor	molregno	1705833	Cl.Cl.NC(=N)c1ccc(cc1)c2onc(c2)c3ccc(cn3)C(=N)N	3967	4
1704738	predicted	4.58005996351832	2.87774397501462	inhibitor	molregno	1704738	Cl.Cl.NC(=N)c1ccc(cc1)c2onc(c2)c3cc(ccn3)C(=N)N	3967	3
1173409	predicted	3	5.4195033297219	enhancer	molregno	1173409	COc1cccc(c1)n2cc(\C=N\NC(=O)c3ccncc3)nn2	7625	2
1173410	predicted	3	5.30776611490663	enhancer	molregno	1173410	COc1ccccc1n2cc(\C=N\NC(=O)c3ccncc3)nn2	7625	2
1137854	predicted	4.55734394868467	3.66867247881915	inhibitor	molregno	1137854	Cc1ccc(CN2C(=O)Nc3c(N)nc(cc23)c4occn4)cn1	7437	3
73171	predicted	3.2413094734352	7.50203238268611	enhancer	molregno	73171	NC(=O)N1Cc2c(ncn2c3ccccc13)c4noc(n4)C5CC5	724	17
1519313	predicted	3.55819083654377	5.20492204994341	enhancer	molregno	1519313	CN(C)c1ccc(cc1)C2NC(=S)N=C3C2C(=O)N=C4SC(=CN34)[N+](=O)[O-]	9090	4
1704377	predicted	4.54689855605542	2.89072316552558	inhibitor	molregno	1704377	Cl.Cl.NC(=N)c1ccc(cc1)c2cnc(s2)c3ccc(nc3)C(=N)N	4359	4
1705242	predicted	4.54689855605542	2.89072316552558	inhibitor	molregno	1705242	Cl.Cl.NC(=N)c1ccc(cc1)c2cnc(s2)c3ccc(cn3)C(=N)N	4359	3
1705473	predicted	4.54689855605542	2.89072316552558	inhibitor	molregno	1705473	Cl.Cl.NC(=N)c1ccc(cc1)c2ncc(s2)c3ccc(nc3)C(=N)N	4359	4
1428486	predicted	3.30567914181491	5.0067396770542	enhancer	molregno	1428486	Cc1nc(N)nc(n1)c2cccnc2Nc3cccc4[nH]ncc34	3120	7
1979215	predicted	3.36331070428474	5.18828697420276	enhancer	molregno	1979215	Cc1nc(N)cc(n1)c2nccnc2Nc3cccc4[nH]ncc34	3120	3
438300	predicted	4.49641666666667	3.90146725705967	inhibitor	molregno	438300	NC(=N)c1ccc(cn1)c2cnc(nc2)c3ccc(nc3)C(=N)N	3182	3
1976668	predicted	3.23161075641751	5.03876823705124	enhancer	molregno	1976668	COc1ncc(Nc2ncccc2c3nc(C)nc4[nH]cnc34)cn1	10897	3
1294915	predicted	5.49750781693193	2.598252353714	inhibitor	molregno	1294915	Nc1nc(N)c2cc(Sc3ccc4nc(N)nc(N)c4c3)ccc2n1	709	18
209765	predicted	4.40310195265073	2.41478453917179	inhibitor	molregno	209765	COc1cc(\C=C\C(=O)c2ccccc2O)ccc1O	1563	6
219698	predicted	4.55404740169239	2.00043451177402	inhibitor	drug	4-METHOXYL-2',4',6'-TRIHYDROXYCHALCONE	COc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1	1563	2
618477	predicted	4.59087593025962	2.00043451177402	inhibitor	molregno	618477	Oc1ccc(C[C@@H]2COc3cc(O)cc(O)c3C2=O)cc1	4285	3
815002	actual	5.65	2.00043451177402	inhibitor	molregno	815002	CCCc1n[nH]c(O)c1C(C(C#N)C#N)c2ccc(Br)cc2	6327	15
1969084	predicted	4.28960373985838	3.41059478739178	inhibitor	molregno	1969084	COc1cc(CNc2nn[nH]n2)cc(Br)c1OCc3ccc(cc3)[N+](=O)[O-]	10869	2
928442	actual	3	5.6886291709978	enhancer	molregno	928442	CN1CCN(CC1)C2=Nc3c(Cl)cc(Cl)c4cccc2c34	4913	18
1249701	predicted	4.33425	2.92551167640798	inhibitor	molregno	1249701	CN1Cc2c(nc(C)c(CN)c2c3ccc(Cl)cc3Cl)C1=O	7930	5
1579628	predicted	4.78525	3.56840889521369	inhibitor	molregno	1579628	CC(C)C(=O)Nc1cc(NC(=O)c2c(Cl)cccc2Cl)ccn1	9321	4
1250232	predicted	4.40914814743035	2.52332655345884	inhibitor	molregno	1250232	Cl.CCCc1cn2c(\C=N\NC(=N)N)c(nc2s1)c3cc(c(Cl)cc3Cl)[N+](=O)[O-]	7179	4
92340	predicted	4.94080911869285	2.366524968613	inhibitor	molregno	92340	Oc1ccc([C@H]2NCCN[C@H]2c3c(Cl)cc(O)cc3Cl)c(Cl)c1	2084	2
2087186	predicted	5.21770896166357	3.6776261189501	inhibitor	molregno	2087186	Cc1cc(C)c(Nc2cc(Cl)cc(c2)C(F)(F)F)c(C)c1	5571	2
2087187	predicted	5.21770896166357	3.45293963180005	inhibitor	molregno	2087187	Cc1cc(C)c(Nc2ccc(Cl)c(c2)C(F)(F)F)c(C)c1	5571	2
1028923	actual	3	5.05217801166507	enhancer	molregno	1028923	Fc1cccc(Cl)c1Cn2nnc3c(ncnc23)N4CCN(CC4)C=O	4798	7
105663	predicted	3.7352192264213	5.3927571803711	enhancer	molregno	105663	CCN1c2cc(Cl)c(N)cc2C(=O)c3c(O)cc(OC)cc13	1450	3
2045411	predicted	4.47095180454323	3.6684751923608	inhibitor	molregno	2045411	CCOC(=O)c1sc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)nc1C	6129	3
531599	predicted	3.06840161436677	5.02677131984781	enhancer	molregno	531599	Clc1ccc(s1)S(=O)(=O)N2CCN(CC2)C(=O)c3cc(n[nH]3)c4cccs4	3945	3
754145	predicted	4.29768982085279	2.90462361628918	inhibitor	molregno	754145	Cc1ccc(NCc2nnc(S)n2c3cccc(Cl)c3)cc1	5834	11
1968649	predicted	4.32312263938939	3.83665336146631	inhibitor	molregno	1968649	COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc3ccccc3[N+](=O)[O-]	10869	2
1968647	predicted	4.30583551050355	3.67042281102096	inhibitor	molregno	1968647	COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc3ccc(cc3)[N+](=O)[O-]	10869	3
1968648	predicted	4.32312263938939	3.83665336146631	inhibitor	molregno	1968648	COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc3cccc(c3)[N+](=O)[O-]	10869	2
1924396	predicted	4.63024490338764	3.65182641532043	inhibitor	molregno	1924396	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	668	2
1369731	predicted	4.63024490338764	3.65182641532043	inhibitor	molregno	1369731	COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC	668	2
1012001	actual	3	5.28806501849961	enhancer	molregno	1012001	CCOC(=O)CNC(=O)CN1C=Nc2c(nnn2c3ccc(F)cc3)C1=O	6947	2
239456	predicted	3.19205214768656	6.2904949977229	enhancer	molregno	239456	OCCn1nnc(n1)c2ccc(OCc3ccccc3I)cc2	425	2
1969085	predicted	4.31210338102118	2.75941226568564	inhibitor	molregno	1969085	COc1cc(CNc2nn[nH]n2)cc(I)c1OCc3ccc(cc3)[N+](=O)[O-]	10869	2
876817	predicted	6.494	2.00043451177402	inhibitor	molregno	876817	C\C(=C/c1ccc(N)cc1)\c2nc3ccccc3[nH]2	5944	10
852547	actual	3	5.05217801166507	enhancer	molregno	852547	CN1\C(=C\C=C(C#N)C#N)\C(C)(C)c2ccccc12	4840	13
591055	predicted	5.2065	3.35043835321672	inhibitor	molregno	591055	CCC1Nc2ccccc2c3ccnc4[nH]cc1c34	4193	2
1012305	actual	4.388	2.00043451177402	inhibitor	molregno	1012305	C(N1C2=NCCN2c3ccccc13)c4ccccc4	6802	9
704088	predicted	3.006535984316	5.27336966903133	enhancer	molregno	704088	[Cl-].Cc1cc2cc(NC(=O)c3ccc[n+](C)c3)ccc2[nH]1	2749	3
728181	predicted	3.08788694036992	4.9895100855459	enhancer	molregno	728181	Cc1[nH]c2ccc(cc2c1C)C(=O)Nc3ccncc3	6631	8
1685156	predicted	4.0027329612694	7.25007605422881	enhancer	molregno	1685156	CCn1c(\N=C\c2ccccc2O)nc3ccccc13	5696	5
723654	predicted	4.70996190802109	3.68981900037851	inhibitor	molregno	723654	O=C(CCc1nc2ccccc2[nH]1)Nc3ccccc3	7012	3
690272	predicted	3.03367464347437	5.12867665769375	enhancer	molregno	690272	O=C1NC(=Nc2ncccc12)CCCc3ccccc3	4501	2
630919	predicted	3	5.08965025866854	enhancer	molregno	630919	[I-].CNC(=O)Oc1cccc(c1)c2cn3ccccc3[n+]2C	4403	2
630877	predicted	3	5.08965025866854	enhancer	molregno	630877	[I-].CNC(=O)Oc1ccc(cc1)c2cn3ccccc3[n+]2C	4403	2
2087545	predicted	4.3292432872383	3.35637809353273	inhibitor	molregno	2087545	CC(=O)n1cc(c2c(C)nn3CCOc23)c4ccccc14	11588	2
1004088	actual	3	5.15806815492241	enhancer	molregno	1004088	Cn1cnc2cc(NC(=O)COc3ccccc3)ccc12	5876	6
955487	predicted	4.43975	4.13432577986769	inhibitor	molregno	955487	CCN1C(=O)C2(NNc3ccccc3O2)c4ccccc14	7339	2
934369	actual	6.417	2.00043451177402	inhibitor	molregno	934369	O=C1CC(NNc2ccccc2)C(=O)N1c3ccccc3	5900	7
1035214	actual	3	5.10473535052001	enhancer	molregno	1035214	Cc1ccc(OCC(=O)Nc2cccc3nsnc23)c(C)c1	5443	11
1309858	predicted	4.75134910299695	3.83362509979555	inhibitor	molregno	1309858	CC(=O)CSc1nc(O)c(C#N)c(CCc2ccccc2)n1	8468	2
440280	predicted	4.30270532420874	3.54763210485611	inhibitor	molregno	440280	CS(=O)(=O)c1ccc(Cn2cc(cn2)c3ccncc3)cc1	3237	3
439668	predicted	4.57861996485622	2.82382528949191	inhibitor	molregno	439668	CS(=O)(=O)c1ccc(cc1)c2nccc(NCc3cccs3)n2	3195	2
553745	predicted	4.806	3.46336705773888	inhibitor	molregno	553745	[Br-].[Br-].O\N=C/c1cc[n+](C\C=C\C[n+]2ccc(cc2)C(=O)O)cc1	3032	2
1791368	predicted	4.31006373939248	3.09007561838166	inhibitor	molregno	1791368	CCOc1cccc(\C=N\c2ccc3NC(=O)Nc3c2)c1O	9965	2
808977	predicted	7.044	2.00043451177402	inhibitor	molregno	808977	O=C(CN1C(=O)CCC1=O)NNc2ccc3ccccc3c2	5057	9
946233	actual	3	8.99995656838041	enhancer	molregno	946233	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccccc3C	3500	17
829171	actual	3	8.99995656838041	enhancer	molregno	829171	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccc(C)cc3	3500	23
685161	predicted	3.3661588857929	5.10204167421482	enhancer	molregno	685161	OCCNc1nc2ccc(Nc3ccccc3C(=O)O)cc2s1	4477	2
764545	actual	3	6.00479888288177	enhancer	molregno	764545	CC(=O)Nc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1	6230	4
790861	predicted	4.3705	2.38342372569794	inhibitor	molregno	790861	COc1ccc(OC)c(c1)n2c(S)nnc2c3ccc(O)cc3O	5598	12
1681302	predicted	4.73844598462099	3.2272011940157	inhibitor	molregno	1681302	COc1cccc(\C=N\NC(=S)Nc2cccc(c2)C(=O)O)c1O	5344	18
1684357	predicted	4.80478670347767	2.87140753270509	inhibitor	molregno	1684357	COc1cc(\C=N\NC(=S)Nc2cccc(c2)C(=O)O)ccc1O	5344	17
1024203	predicted	4.44160473850971	2.9424649954992	inhibitor	molregno	1024203	CO\C(=C\1/C(c2ccc(O)cc2)c3c(O)nc(S)nc3N=C1C)\O	5474	10
1342436	predicted	3.06166808333535	5.00341447400107	enhancer	molregno	1342436	O[C@H]1CCN(CC2=Nc3c(oc4ccc5OCOc5c34)C(=O)N2)C1	8520	2
294372	predicted	3.00673492869487	5.03599972124056	enhancer	molregno	294372	COc1ccc2c(c1)C(=C(N(C)S2(=O)=O)C(=O)Nc3ccccn3)O	729	2
805453	actual	3	5.60205999132796	enhancer	molregno	805453	CN(CCOc1ccccc1)C(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]	6395	3
746814	actual	3	5.95424250943933	enhancer	molregno	746814	OCCNC(=O)\C(=C/c1oc(cc1)[N+](=O)[O-])\NC(=O)c2ccccc2	6761	10
896014	actual	3	5.10473535052001	enhancer	molregno	896014	COc1ccccc1OCCNC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]	4919	5
79614	predicted	5.02174918408484	2.00043451177402	inhibitor	molregno	79614	Cc1cccc(Nc2ccccc2c3oc(S)nn3)c1C	1098	4
836190	actual	5.795	2.00043451177402	inhibitor	molregno	836190	Cc1cccc(OCc2nnc(S)n2c3ccccc3)c1	5834	7
135233	predicted	4.37431583782651	2.80257910560721	inhibitor	molregno	135233	COc1ccccc1c2nc(S)n(Cc3ccccc3)n2	753	2
892631	actual	5.509	2.00043451177402	inhibitor	molregno	892631	COc1ccccc1c2nnc(S)n2Cc3ccccc3	5360	9
135263	predicted	4.31616808333535	2.80421585334629	inhibitor	molregno	135263	COc1ccc(cc1)c2nc(S)n(Cc3ccccc3)n2	796	2
957621	predicted	4.36079095250107	2.44850124297103	inhibitor	molregno	957621	NC(=O)c1sc2nc3CCCCc3c(c4cccs4)c2c1N	4322	7
1009316	actual	4.633	2.00043451177402	inhibitor	molregno	1009316	Sc1nnc(Cc2cccc3ccccc23)n1CC=C	5087	12
64709	predicted	3	5.57691565683313	enhancer	molregno	64709	CCN1c2ncccc2c3nc(C)cn3c4cccnc14	219	2
785864	actual	3	5.26884531229258	enhancer	molregno	785864	CCc1ccc(cc1)N2C(=O)Cc3c(N)c(C#N)c(N)nc23	5521	11
1789092	predicted	4.743	2.95386822518137	inhibitor	molregno	1789092	Cc1ccccc1c2[nH]c(cc2C(=O)N)c3ccnc(N)n3	4592	2
1271978	predicted	4.35314836558676	2.6510722099737	inhibitor	molregno	1271978	NC(=O)c1sc2nc(NC3CC3)nc(c4ccc(O)cc4)c2c1N	8001	6
169264	predicted	4.43275484652237	4.84731993100832	both	molregno	169264	CCOC(=O)Nc1cc2nc(O)c(nc2c(N)n1)c3ccccc3	439	2
1575597	predicted	4.47936967930384	3.29023505709153	inhibitor	molregno	1575597	COc1ccccc1n2c(S)nnc2c3csc(n3)N(C(=O)C)C(=O)C	9303	3
1575598	predicted	4.47936967930384	3.29023505709153	inhibitor	molregno	1575598	COc1ccc(cc1)n2c(S)nnc2c3csc(n3)N(C(=O)C)C(=O)C	9303	3
626195	predicted	3.29967524324177	5.0575663956001	enhancer	molregno	626195	CCN1N=C(C(=O)OC)c2c(C)n(nc2C1=O)c3cccc(c3)[N+](=O)[O-]	4370	5
1704822	predicted	4.54101625314899	2.94527187748205	inhibitor	molregno	1704822	Cl.Cl.NC(=N)c1ccc(cc1)n2cc(nn2)c3cccc(c3)C(=N)N	4037	5
1705463	predicted	4.54509269843248	2.70127044631248	inhibitor	molregno	1705463	Cl.Cl.NC(=N)c1ccc(cc1)c2cn(nn2)c3ccc(cc3)C(=N)N	4037	5
1704817	predicted	4.54101625314899	2.94527187748205	inhibitor	molregno	1704817	Cl.Cl.NC(=N)c1cccc(c1)c2cn(nn2)c3cccc(c3)C(=N)N	4037	4
1705227	predicted	4.54101625314899	2.78086356072696	inhibitor	molregno	1705227	Cl.Cl.NC(=N)c1ccc(cc1)c2cn(nn2)c3cccc(c3)C(=N)N	4037	4
1704568	predicted	4.54914279565555	3.13981952965339	inhibitor	molregno	1704568	Cl.Cl.NC(=N)c1ccc(c(O)c1)n2cc(nn2)c3cccc(c3)C(=N)N	4038	3
1704816	predicted	4.54365805105684	2.65344873778766	inhibitor	molregno	1704816	Cl.Cl.NC(=N)c1cccc(c1)c2cn(nn2)c3cc(ccc3O)C(=N)N	4038	3
1704580	predicted	4.54365805105684	2.94509549014626	inhibitor	molregno	1704580	Cl.Cl.NC(=N)c1ccc(cc1)c2cn(nn2)c3ccc(cc3O)C(=N)N	4038	3
1705222	predicted	4.54365805105684	2.65344873778766	inhibitor	molregno	1705222	Cl.Cl.NC(=N)c1ccc(cc1)c2cn(nn2)c3cc(ccc3O)C(=N)N	4038	3
1705697	predicted	4.54012211176052	3.52670586051784	inhibitor	molregno	1705697	Cl.Cl.NC(=N)c1ccc(cc1)n2cc(nn2)c3ccc(cc3O)C(=N)N	4038	5
1704577	predicted	4.54365805105684	3.23674224250486	inhibitor	molregno	1704577	Cl.Cl.NC(=N)c1ccc(cc1)n2cc(nn2)c3cc(ccc3O)C(=N)N	4038	4
1704365	predicted	4.54536325569644	3.45221287854241	inhibitor	molregno	1704365	Cl.Cl.NC(=N)c1ccc(c(O)c1)c2cn(nn2)c3cccc(c3)C(=N)N	4038	4
1705464	predicted	4.54536325569644	3.08671665587297	inhibitor	molregno	1705464	Cl.Cl.NC(=N)c1ccc(O)c(c1)c2cn(nn2)c3cccc(c3)C(=N)N	4038	4
475791	predicted	3.05437605025809	5.2236313544386	enhancer	molregno	475791	CCNC(=O)Nc1nc2cc(cc(n3cncn3)n2n1)c4cccnc4	3650	3
548197	predicted	4.56156562106695	2.36434772200785	inhibitor	molregno	548197	Cl.Oc1cccc2c1CCC23NCc4ccccc34	1251	8
278561	predicted	4.589	2.56559897654572	inhibitor	molregno	278561	CC12NC(Cc3cc(O)ccc13)c4ccccc24	1453	8
1746513	predicted	5.07735975186046	2.77786711814796	inhibitor	molregno	1746513	COc1ccccc1N2C(SCC2=O)c3ccccc3	285	3
1417061	predicted	5.67822647058824	2.4921035150871	inhibitor	molregno	1417061	COc1ccc(cc1)C2SCC(=O)N2c3ccccc3	3739	4
1082948	actual	5.721	2.00043451177402	inhibitor	molregno	1082948	COc1ccc(cc1)N2C(SCC2=O)c3ccccc3	3739	4
1094946	actual	3	5.06963592814139	enhancer	molregno	1094946	C1CN(CCO1)c2ccc3oc(cc3c2)c4ccsc4	7283	4
647131	predicted	4.33621968632009	2.25107185691429	inhibitor	molregno	647131	Cc1ccccc1NC(=O)\C=C\c2ccc(O)c(O)c2	4421	4
2089731	predicted	4.65612298229013	3.18272375099392	inhibitor	molregno	2089731	OC(=O)C1=Cc2ccc(cc2OC1=O)N(CC=C)CC=C	11609	2
370160	predicted	4.45375	2.80587665175549	inhibitor	molregno	370160	Cc1ccc(cc1NC(=O)Cc2cc(O)c(O)c(O)c2)C(=O)O	2826	3
1605986	predicted	3.22476477641596	5.41480712018374	enhancer	molregno	1605986	Cc1nc(COCc2ccccc2)c(C(=O)O)c(C(=O)O)c1O	9412	2
884606	actual	3	5.41017446508905	enhancer	molregno	884606	Cc1cc(C)c(cc1C)C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-]	6137	15
1082976	actual	8.337	2.00043451177402	inhibitor	molregno	1082976	Cc1ccc(cc1)C2SCC(=O)N2c3ccccc3	3739	7
2074654	predicted	8.337	3.22848011367478	inhibitor	molregno	2074654	Cc1ccc(cc1)N2C(SCC2=O)c3ccccc3	3739	2
2074603	predicted	3.00881789935144	6.03117141735589	enhancer	molregno	2074603	CCCc1ccc(cc1)C(=O)NNc2c(Br)cccc2Br	11465	2
1070158	predicted	3.01530666932229	5.31587505624941	enhancer	molregno	1070158	COc1cc(CCc2cc(Br)c(O)c(Br)c2)cc(OC)c1	7166	2
608961	predicted	3.18278867192686	5.52222383864412	enhancer	molregno	608961	CN1C[C@@H](C=C2[C@H]1Cc3c(Br)[nH]c4cccc2c34)C(=O)N	833	3
2011607	predicted	3.25307304345114	5.04966097119873	enhancer	molregno	2011607	Cn1nc(C(=O)N2CCOCC2)c3CS(=O)(=O)c4c(Br)cccc4c13	10946	9
2011656	predicted	3.25307304345114	5.04966097119873	enhancer	molregno	2011656	Cn1nc(C(=O)N2CCOCC2)c3CS(=O)(=O)c4ccc(Br)cc4c13	10946	9
909365	actual	3	5.6886291709978	enhancer	molregno	909365	Brc1c(OCC(=O)N2CCCC2)ccc3ccccc13	5527	11
947376	actual	3	6.00479888288177	enhancer	molregno	947376	Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCCC3)c2n1	5527	8
198621	predicted	4.31025	2.90591267557084	inhibitor	molregno	198621	Clc1ccc(NC(=O)N2CCN(CC2)c3ncccc3Cl)cc1	555	2
1219610	actual	3	5.03476210625921	enhancer	molregno	1219610	CC(C)CN1C(=CC(=O)N=C1SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)O	7751	2
944831	predicted	4.31253353666843	3.61920589419792	inhibitor	molregno	944831	Fc1ccc(NC(=O)C2CCN(CC2)c3ncccn3)cc1Cl	3516	3
1231749	predicted	4.28184116579497	4.264267704904	inhibitor	molregno	1231749	CN1CCc2c(C1)c3cnc4cc(Cl)ccc4c3n2C	4966	2
1977911	predicted	4.477	2.51314294958282	inhibitor	molregno	1977911	CC1(CCSC(=N1)N)c2cc(Cl)cc(NC(=O)c3occc3)c2	11014	2
737055	actual	5.806	2.00043451177402	inhibitor	molregno	737055	CNC(=C1C(=O)N(C)C(=O)N(C)C1=O)SCc2cc3OCOc3cc2Cl	5106	8
1634685	predicted	4.57808060745067	2.94532473996158	inhibitor	molregno	1634685	CN1NC(=C(C(=O)c2ccc(c(C3=NOCC3)c2Cl)S(=O)(=O)C)C1=O)C	8921	2
1273286	predicted	4.49845530519686	3.55771906390145	inhibitor	molregno	1273286	CN(C)CC(=O)NN1c2ccccc2Sc3ccc(Cl)cc13	8020	3
1273287	predicted	4.38707559177677	3.55771906390145	inhibitor	molregno	1273287	CN(C)CC(=O)NN1c2ccccc2Sc3cc(Cl)ccc13	8020	3
30261	predicted	4.9804829612694	2.53666569872228	inhibitor	molregno	30261	Cc1cc(Cl)ccc1NCc2ccc3nc(N)nc(N)c3c2	468	4
968787	predicted	4.28062054965527	3.29469390075505	inhibitor	molregno	968787	Clc1ccc(Cn2ncc3c(ncnc23)N4CCCC4)cc1	6805	6
530741	predicted	4.73778556727776	3.19996608004482	inhibitor	molregno	530741	COc1ccc(Cc2c(C)c3c(N)nc(N)nc3nc2Cl)cc1	3937	2
5711	predicted	4.8392329612694	2.58516826380326	inhibitor	molregno	5711	CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccc(Cl)cc3	937	2
1172877	predicted	4.46665711638466	3.24379133229754	inhibitor	molregno	1172877	Clc1nc2sccn2c1S(=O)(=O)[N+]3=C4C=C(C=NC4C=C3)N5CCNCC5	7618	2
650244	predicted	4.74585984316004	3.12613129753518	inhibitor	molregno	650244	O[C@H]1C[C@H](Nc2ccccc2C1)c3cccc(Cl)c3	3695	3
650147	predicted	4.74585984316004	3.12613129753518	inhibitor	molregno	650147	O[C@H]1C[C@H](Nc2ccccc2C1)c3ccc(Cl)cc3	3695	2
650688	predicted	4.74585984316004	3.12613129753518	inhibitor	molregno	650688	O[C@H]1C[C@H](Nc2ccccc2C1)c3ccccc3Cl	3695	2
545631	predicted	5.417	2.00043451177402	inhibitor	molregno	545631	Br.Oc1cc2C(CNCCc2c(Cl)c1O)c3ccccc3	19	27
293353	predicted	4.42036414184655	2.48320887235572	inhibitor	molregno	293353	Oc1cc2C(CNCCc2c(Cl)c1O)c3ccccc3	19	17
741347	predicted	4.4159829612694	2.36846575620619	inhibitor	molregno	741347	Oc1cc2[C@@H](CNCCc2c(Cl)c1O)c3ccccc3	19	15
642326	predicted	4.4159829612694	2.99834668100009	inhibitor	molregno	642326	Oc1cc2[C@H](CNCCc2c(Cl)c1O)c3ccccc3	19	3
584844	actual	6.26	2.00043451177402	inhibitor	molregno	584844	Clc1ccccc1CSCc2oc(cc2)C(=O)NC3CC3	4137	10
121124	predicted	5.862	2.00043451177402	inhibitor	drug	FENOLDOPAM MESYLATE	CS(=O)(=O)O.Oc1ccc(cc1)C2CNCCc3c(Cl)c(O)c(O)cc23	19	13
2022724	predicted	3.6865	5.36303554445966	enhancer	molregno	2022724	FC1(F)CN(CC12CCCN2C(=O)CC#N)c3ncnc4[nH]ccc34	10892	2
2087201	predicted	5.14925033481416	3.19019086605697	inhibitor	molregno	2087201	Cc1cc(C)c(Nc2cccc(c2)C(F)(F)F)c(C)c1	5571	2
1142685	predicted	3.25188177292496	5.05927345318993	enhancer	molregno	1142685	FC(F)(F)c1cccc(Cc2ncc3CCNCCc3n2)c1	7463	3
1142684	predicted	3.20143369300393	5.27698186242085	enhancer	molregno	1142684	FC(F)(F)c1ccccc1Cc2ncc3CCNCCc3n2	7463	3
613423	predicted	5.03655952345678	2.0631801551258	inhibitor	molregno	613423	NC(=O)c1cnc(s1)N2CCC(CC2)Oc3ccccc3C(F)(F)F	4269	3
613490	predicted	4.6060823382207	2.65469329838862	inhibitor	molregno	613490	NC(=O)c1csc(n1)N2CCC(CC2)Oc3ccccc3C(F)(F)F	4269	3
978174	predicted	4.38375	2.91305830007922	inhibitor	molregno	978174	OC(=O)C(CC(=O)Nc1ccc(F)cc1)NCc2cccnc2	7024	3
2068958	predicted	4.616	2.49707284800049	inhibitor	molregno	2068958	OCc1c(O)c(ncc1C(=O)NCCc2ccc(F)cc2)C(=O)NO	11422	3
2023342	predicted	4.57128337594949	3.53402650561756	inhibitor	molregno	2023342	CCNC(=O)c1ccc(s1)n2c(CC)nc3cc(F)ccc23	11285	2
847324	predicted	5.28913514756154	2.82400072674248	inhibitor	molregno	847324	CC(C)Cc1csc(NC(=O)c2ccc(F)cc2)c1C(=O)O	5079	21
138411	predicted	4.40550899559126	3.18360042301365	inhibitor	molregno	138411	NC[C@@H]1OC(Cc2c(O)c(O)ccc12)c3ccc(I)cc3	477	3
1513517	predicted	3.73248827786707	5.046903021123	enhancer	molregno	1513517	CC(C)n1cnc2c(Nc3cncnc3)nc(Nc4cncnc4)nc12	9062	7
2082307	predicted	5.14925033481416	4.07952972907862	inhibitor	molregno	2082307	CC(C)c1cc(c2ccccc2)c3cn[nH]c3c1	11565	2
830794	actual	3	5.06963592814139	enhancer	molregno	830794	Cc1ccc(Cn2cnc3ccccc23)cc1C	3944	10
915512	actual	3	5.0871501757189	enhancer	molregno	915512	C1CCN(CC1)C2=Nc3cccc4cccc2c34	5371	15
913718	actual	6.058	2.00043451177402	inhibitor	molregno	913718	O=C(Nc1ccc(Nc2ccccc2)cc1)C3CC3	5722	14
157373	predicted	3.13304640334925	5.37192340614882	enhancer	molregno	157373	[I-].CC(C)OC(=O)c1cc2c(c[n+]1C)[nH]c3ccccc23	983	23
157167	predicted	3.06913602964428	5.46403191269704	enhancer	molregno	157167	[I-].CCCOC(=O)c1cc2c(c[n+]1C)[nH]c3ccccc23	983	23
760789	actual	3	5.21260809288144	enhancer	molregno	760789	CC(C)NC(=O)CN1C(=O)c2cccc3cccc1c23	7023	4
281434	predicted	4.29675	2.92932913492836	inhibitor	molregno	281434	COc1ccc2N(CCc2c1)NC(=O)c3ccccc3	987	2
963984	actual	4.958	2.00043451177402	inhibitor	molregno	963984	Cc1cccc(CSC2=NCCN2C(=O)c3occc3)c1	4845	7
728622	actual	5.546	2.00043451177402	inhibitor	molregno	728622	Cc1ccc(CSC2=NCCN2C(=O)c3occc3)cc1	4845	6
559675	predicted	4.759	2.00043451177402	inhibitor	molregno	559675	CN(Cc1ccccc1)C(=S)Nc2ccccc2C(=O)O	3812	2
1571253	predicted	4.33425	4.65264375385712	both	molregno	1571253	CC(C)S(=O)(=O)N1Cc2nc(C#Cc3ccccc3)sc2C1	9264	2
797192	actual	3	5	enhancer	molregno	797192	COc1cccc(c1)C(=O)Nc2cccc(NC(=O)C)c2	5730	6
2011073	predicted	3	5.06029870012034	enhancer	molregno	2011073	Cc1ccccc1[C@H](CC(=O)O)NC(=O)c2cccnc2	11132	2
230707	predicted	3.24927451516369	5.32372780086545	enhancer	molregno	230707	CNC(=O)c1cccc(NC(=O)COc2ccccc2)c1	1972	2
2000837	predicted	4.38786893205292	2.20056587140407	inhibitor	molregno	2000837	CCCCc1cn(cc1C#N)c2ccc(C(=O)O)c(O)c2	11177	2
265423	predicted	3.30109736911008	5.11618775558926	enhancer	molregno	265423	CC(=O)Nc1cccc(SC(CC(=O)O)c2cccnc2)c1	938	4
264826	predicted	3.30109736911008	5.34388195950382	enhancer	molregno	264826	CC(=O)Nc1ccccc1SC(CC(=O)O)c2cccnc2	938	4
554308	predicted	4.3085	2.08227009978636	inhibitor	molregno	554308	OC(=O)c1cc(sc1NC(=S)N2CCOCC2)c3ccccc3	3813	2
1522528	predicted	4.76756837443994	3.0729685767719	inhibitor	molregno	1522528	COc1cc(ccc1O)C2CC(=NN2)c3ccc(O)cc3O	4507	2
7349	predicted	4.30609049265265	3.86546732825524	inhibitor	molregno	7349	CCOC(=O)c1[nH]cc2nc3ccc(O)cc3c2c1COC	1130	17
373740	predicted	4.7988122028953	3.13533261976914	inhibitor	molregno	373740	Oc1ccc(\C=N\CC\N=C\c2ccc(O)cc2O)c(O)c1	2850	4
910405	predicted	5.407	2.00043451177402	inhibitor	molregno	910405	CS(=O)(=O)N1CCc2cc(ccc12)C(=O)Nc3ccc(O)cc3	5723	6
1034080	actual	3	5.14017870316504	enhancer	molregno	1034080	O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N4CCOCC4	5138	11
232103	predicted	3.31307958396526	5.17550143658046	enhancer	molregno	232103	ONC(=O)C1Cc2ccccc2CN1S(=O)(=O)c3ccccc3	156	3
87814	predicted	3.37240749909029	5.17016441288996	enhancer	molregno	87814	ONC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c3ccccc3	156	2
1002904	actual	5.661	2.00043451177402	inhibitor	molregno	1002904	O=S(=O)(N=S1CC=CCN1S(=O)(=O)c2ccccc2)c3ccccc3	5253	31
1002904	actual	5.661	2.00043451177402	inhibitor	molregno	1002904	O=S(=O)(N=S1CC=CCN1S(=O)(=O)c2ccccc2)c3ccccc3	5253	31
1002904	actual	5.661	2.00043451177402	inhibitor	molregno	1002904	O=S(=O)(N=S1CC=CCN1S(=O)(=O)c2ccccc2)c3ccccc3	5253	31
1081703	predicted	4.34193937264017	3.27233110179995	inhibitor	molregno	1081703	CCN(CC)CC.CC1(C)OC(=C(C(C(C#N)C(=O)N)c2ccccc2)C(=O)O1)O	7355	3
1081703	predicted	4.34193937264017	3.27233110179995	inhibitor	molregno	1081703	CCN(CC)CC.CC1(C)OC(=C(C(C(C#N)C(=O)N)c2ccccc2)C(=O)O1)O	7355	3
115256	predicted	4.32557264773485	2.95807184156778	inhibitor	molregno	115256	CC(N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c2ccccc2)C(=O)O	2130	2
245085	predicted	4.32557264773485	3.67053199299903	inhibitor	molregno	245085	CC(N(Cc1ccc(cc1)[N+](=O)[O-])S(=O)(=O)c2ccccc2)C(=O)O	1780	2
98146	predicted	3	5.25268639299398	enhancer	molregno	98146	COc1cc(cc(OC)c1OC)N2C(C(O)C2=O)c3oc(cc3)[N+](=O)[O-]	900	2
1097684	actual	4.582	2.00043451177402	inhibitor	molregno	1097684	Cc1ccc2[nH]cc(CCNC(=O)c3cccs3)c2c1	7305	4
907339	actual	6.136	2.00043451177402	inhibitor	molregno	907339	Cc1cc(C)cc(c1)N2C(SCC2=O)c3ccccn3	3739	3
329418	actual	6.488	2.00043451177402	inhibitor	molregno	329418	COc1ccc(cc1)c2cn3c4CCCCc4sc3n2	2548	20
51631	predicted	4.39925	3.78301259997053	inhibitor	molregno	51631	O=C(NCCc1cccs1)C2=Cc3ccncc3CC2	1080	3
476323	predicted	4.44	3.56130561633789	inhibitor	molregno	476323	CN(c1ccc(N)cc1)c2nc(C)nc3ccccc23	3424	4
348988	predicted	4.7815	2.4726140101049	inhibitor	molregno	348988	CNc1ccc2ncnc(Nc3cccc(C)c3)c2c1	1586	4
1030093	actual	4.831	2.00043451177402	inhibitor	molregno	1030093	CC1(C)CC(=O)c2cnn(c2C1)c3nc4ccccc4[nH]3	5437	11
148900	predicted	4.744	3.1724380596553	inhibitor	molregno	148900	CN(C)c1ccc(Nc2nccc(n2)c3occc3)cc1	556	2
281926	predicted	4.29143281252494	5.55366110353218	enhancer	molregno	281926	Nc1ncnc2c1c(cn2C3CC(O)C3)c4ccccc4	741	5
874057	actual	5.922	2.00043451177402	inhibitor	molregno	874057	COC(=O)c1cc([nH]n1)c2c(C)nn(c2C)c3ccccc3	5713	8
537028	predicted	5.65875	2.55916703238873	inhibitor	molregno	537028	COc1ccc(OC)c(C=NNc2nc3ccccc3[nH]2)c1	3917	2
589307	predicted	5.65875	2.37291326394387	inhibitor	molregno	589307	COc1ccc(OC)c(\C=N\Nc2nc3ccccc3[nH]2)c1	3917	2
585369	predicted	6.545	2.49503683063787	inhibitor	molregno	585369	COc1ccc(C=NNc2nc3ccccc3[nH]2)cc1OC	3917	3
1346888	actual	6.545	2.00043451177402	inhibitor	molregno	1346888	COc1ccc(\C=N\Nc2nc3ccccc3[nH]2)cc1OC	3917	14
1683735	predicted	6.545	2.32636250408951	inhibitor	molregno	1683735	COc1cccc(\C=N\Nc2nc3ccccc3[nH]2)c1OC	3917	14
724740	predicted	6.924	2.00043451177402	inhibitor	molregno	724740	Br.CC(=NNc1nc(cs1)c2ccc(cc2)N3C(=O)CCC3=O)C	5333	17
724740	predicted	6.924	2.00043451177402	inhibitor	molregno	724740	Br.CC(=NNc1nc(cs1)c2ccc(cc2)N3C(=O)CCC3=O)C	5333	17
728551	actual	3	5.06963592814139	enhancer	molregno	728551	Cc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C	5697	15
1350183	predicted	4.64564645754673	2.64152214197513	inhibitor	drug	HYRTIORETICULIN A	OC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](Cc4c[nH]cn4)N1	8573	2
1350184	predicted	4.64564645754673	2.64152214197513	inhibitor	drug	HYRTIORETICULIN B	OC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@H](Cc4c[nH]cn4)N1	8573	2
802545	predicted	5.687	2.00043451177402	inhibitor	molregno	802545	Cc1ccc(C)c(c1)S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2	6362	14
790920	actual	3	5.34748739690298	enhancer	molregno	790920	CC(=O)OCCN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13	4655	24
497747	predicted	4.52488235294118	2.34395395741149	inhibitor	molregno	497747	COc1cccc(c1)c2c([nH]c3ccc(cc23)S(=O)(=O)N)C(=O)NN	3564	14
955602	actual	5.025	2.00043451177402	inhibitor	molregno	955602	CN(Cc1occc1)S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2	4676	10
820073	predicted	4.53979435257926	2.8263030080163	inhibitor	molregno	820073	CN(Cc1occc1)S(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2	4676	7
979735	actual	3	5.30756086282294	enhancer	molregno	979735	COc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1	5963	8
740851	actual	3	4.98262590393058	enhancer	molregno	740851	[O-][N+](=O)c1cccc(c1)S(=O)(=O)N2CCN(CC2)C(=O)c3ccncc3	6550	3
1151557	predicted	3	5.22945650178697	enhancer	molregno	1151557	COc1ccc(CN(c2nnc(s2)S(=O)(=O)N)S(=O)(=O)c3ccccc3)cc1	7499	2
1293726	actual	3	5.19426522798427	enhancer	molregno	1293726	COc1ccc(cc1OC)C(=O)NCC(=O)N\N=C\c2oc(cc2)[N+](=O)[O-]	4848	20
973285	actual	3	5.52476288915489	enhancer	molregno	973285	[O-][N+](=O)c1oc(\C=[N+](/[O-])\[C@@H]2CCCC[C@@H]2\[N+](=C\c3oc(cc3)[N+](=O)[O-])\[O-])cc1	5855	21
1015459	predicted	4.30096123876503	2.77732963749807	inhibitor	molregno	1015459	Cc1cccnc1NC(=O)CSc2ncnc3sc(C)c(C)c23	3585	10
1793254	predicted	4.283	3.12006267812981	inhibitor	molregno	1793254	C[C@H](NC(=S)Nc1ccccc1)c2nc3ccccc3[nH]2	9975	3
1793266	predicted	4.283	3.12006267812981	inhibitor	molregno	1793266	C[C@@H](NC(=S)Nc1ccccc1)c2nc3ccccc3[nH]2	9975	5
1095638	actual	4.429	2.00043451177402	inhibitor	molregno	1095638	C(Nc1ncnc2sc3CCCCc3c12)c4ccccn4	7301	3
225461	predicted	5.07766836832936	2.59201249060688	inhibitor	molregno	225461	CN=NNc1ccc2ncnc(Nc3cccc(C)c3)c2c1	36	4
201787	predicted	4.2960707362445	3.20140209866064	inhibitor	molregno	201787	CCCCc1nc2[nH]cnc2c3nc(nn13)c4ccccc4	1325	3
684414	predicted	4.30154519135423	2.48055674908558	inhibitor	molregno	684414	O=C(Nc1ncnc2[nH]c(nc12)c3ccccc3)C4CCCN4	4458	4
1790691	predicted	3	5.09398585597718	enhancer	molregno	1790691	C(c1ccc2nccn2c1)n3nnc4ncc(nc34)N5CCOCC5	9941	2
33349	predicted	4.45647766210437	3.16774322451275	inhibitor	molregno	33349	Oc1ccc2OC(CCc3ccccc3)Cc2c1	785	2
2092529	predicted	4.48050066962833	2.82915116448817	inhibitor	molregno	2092529	O=C(C1CCOCC1)c2ccc3ccccc3c2	11644	2
494863	predicted	4.47692040523044	2.76977855750681	inhibitor	molregno	494863	COc1cc(O)cc(\C=C\Oc2ccc(C)cc2)c1	3384	2
494862	predicted	4.60396836002852	2.94955391903391	inhibitor	molregno	494862	COc1cc(O)cc(\C=C\Oc2cccc(C)c2)c1	3384	2
494797	predicted	4.47692040523044	2.76977855750681	inhibitor	molregno	494797	COc1cc(O)cc(\C=C\Oc2ccccc2C)c1	3385	2
1169996	predicted	4.43583033535304	2.18667388785894	inhibitor	molregno	1169996	COc1ccc(\C=C\c2ccccc2O)c(OC)c1	7582	2
346186	predicted	4.74775143652948	2.97978321856413	inhibitor	molregno	346186	COc1cc(OC)cc(\C=C\c2ccccc2O)c1	2665	6
1169986	predicted	5.16915553657912	2.37291326394387	inhibitor	molregno	1169986	COc1ccc(\C=C\c2ccc(O)cc2)c(OC)c1	7582	2
137197	predicted	4.69958664758385	2.06251430380233	inhibitor	molregno	137197	COc1ccc(\C=C/c2cc(O)cc(OC)c2)cc1	180	5
1169990	predicted	4.43583033535304	2.18667388785894	inhibitor	molregno	1169990	COc1ccc(OC)c(\C=C\c2cccc(O)c2)c1	7582	2
1169984	predicted	5.29110138414478	2.20498916008138	inhibitor	molregno	1169984	COc1ccc(OC)c(\C=C\c2ccc(O)cc2)c1	7582	6
137532	actual	6.109	2.00043451177402	inhibitor	drug	PTEROSTILBENE	COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1	180	50
137198	predicted	6.109	2.25817331294421	inhibitor	molregno	137198	COc1cc(OC)cc(\C=C/c2ccc(O)cc2)c1	180	14
298333	predicted	4.69992298140636	2.60951001032965	inhibitor	molregno	298333	COc1cc(OC)cc(\C=C\c2cccc(O)c2)c1	180	5
1169992	predicted	4.50287359208713	2.15586162771481	inhibitor	molregno	1169992	COc1ccc(\C=C\c2cccc(O)c2)c(OC)c1	7582	6
1837421	predicted	4.49092310249221	2.52964389701444	inhibitor	molregno	1837421	Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1	9905	2
953130	actual	3	8.99995656838041	enhancer	molregno	953130	COc1ccccc1OC(=O)c2ccc(SC)cc2OC	1808	8
1289310	predicted	3.00542645466371	5.31865960455794	enhancer	molregno	1289310	COc1ccc2oc(C(=O)O)c3C(CCC(=O)O)CCc1c23	8085	4
504583	predicted	3.05307402543043	4.98926683396756	enhancer	molregno	504583	COc1c(O)cc(cc1O)[C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O	3462	3
2092531	predicted	5.02600033481416	2.42679805366051	inhibitor	molregno	2092531	C1CC(=C(c2ccccc2)c3cccs3)CCO1	11643	2
417774	predicted	4.89775	3.49210034698885	inhibitor	molregno	417774	Brc1oc(cc1)C(=O)Nc2ccccc2N3CCCCC3	3138	2
1748533	predicted	3.04209659225388	5.36056952154467	enhancer	molregno	1748533	CC1CC\C(=N\NC2=NC(=CC(=O)N2)c3ccc(Br)cc3)\C1	9750	2
606555	predicted	4.58885715798566	2.86235358287754	inhibitor	molregno	606555	Nc1ncnc2c1nc(Sc3ccc(Br)cc3)n2C4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O	541	3
2087068	predicted	7.78	3.01504105560221	inhibitor	molregno	2087068	Cc1cc(C)c(Nc2c(C)cc(Cl)cc2Cl)c(C)c1	1498	2
914007	predicted	4.57463935984318	2.65701373889726	inhibitor	molregno	914007	Nc1ccc(cc1)N2CCN(CC2)c3ccc(Cl)c(Cl)c3	764	23
1974544	predicted	4.43459797677964	2.96728743983448	inhibitor	molregno	1974544	CNc1nc(Nc2cc(OC)c(cc2Cl)C(=O)NC3COC3)ncc1Cl	10940	2
862843	actual	3	5.28806501849961	enhancer	molregno	862843	CC(C)C(=O)NC(N=C(S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl	6456	7
1974549	predicted	4.3684837453751	3.81957973443012	inhibitor	molregno	1974549	CNc1nc(Nc2cc(OC)c(cc2Cl)C(=O)N(C)C)ncc1C(F)(F)F	10941	2
1577596	predicted	3.21433535128185	5.22593099864706	enhancer	molregno	1577596	CC1CCN(CC1)C(=O)c2csc(Nc3ccc(Cl)cc3F)n2	9308	3
1246496	actual	3	5.05217801166507	enhancer	molregno	1246496	CC(=CC(=O)NCc1c(Cl)cccc1n2cccc2)C	7801	2
869411	actual	5.311	2.00043451177402	inhibitor	molregno	869411	Cc1ccccc1NCCC(=O)Nc2ccc(Cl)cc2	5967	10
1427097	predicted	4.39516912087132	2.57574131708312	inhibitor	molregno	1427097	CN(C)c1ccccc1NC(=O)Cc2cccc(Cl)c2	8789	2
2074591	predicted	4.65769545511083	2.71009422764344	inhibitor	molregno	2074591	CCc1ccc(cc1)C(=O)NNc2c(C)cccc2Cl	11465	2
1747209	predicted	4.5235	2.64940815098893	inhibitor	molregno	1747209	CC(C)Nc1nc(NCc2occc2)c3c(Cl)cccc3n1	9724	3
1989348	predicted	3.37157423802775	5.39892767468123	enhancer	molregno	1989348	NC1=N[C@@H](CCc2ccc(Nc3ccc(Cl)cn3)cc2)CO1	10935	2
1989361	predicted	3.26459560565747	5.57123330995612	enhancer	molregno	1989361	NC1=N[C@@H](CCc2ccc(Nc3cccc(Cl)n3)cc2)CO1	10935	2
256542	predicted	4.34682526975295	2.48515142374211	inhibitor	molregno	256542	OC(=O)c1ccc(OCCCCCc2ccc(Cl)s2)cc1	1168	3
615753	predicted	4.52646529365335	3.4781143502651	inhibitor	molregno	615753	CNCCN1Cc2cc(F)ccc2N(c3ccccc3F)S1(=O)=O	4258	3
221399	predicted	4.2992716144931	3.12952634997651	inhibitor	molregno	221399	CC1(N)CN(C1)c2cc3N(CCF)C=C(C(=O)O)C(=O)c3cc2F	182	12
222021	predicted	4.30408395826114	3.09584300812241	inhibitor	molregno	222021	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CC(C)(N)C3)c(F)c12	182	12
23380	predicted	4.32333333333333	2.93204526574226	inhibitor	molregno	23380	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CC(N)C3C)c(F)c12	182	12
221992	predicted	4.30408395826114	3.00945211636784	inhibitor	molregno	221992	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3C[C@@H](N)[C@@H]3C)c(F)c12	182	11
23379	predicted	4.30408395826114	2.95998264425251	inhibitor	molregno	23379	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3C[C@H](N)[C@H]3C)c(F)c12	182	12
221640	predicted	4.2992716144931	3.10040127482372	inhibitor	molregno	221640	C[C@H]1[C@H](N)CN1c2cc3N(CCF)C=C(C(=O)O)C(=O)c3cc2F	182	12
2038893	predicted	4.28492296911655	2.77380558551272	inhibitor	molregno	2038893	FC(F)(F)C1=CC(=O)Nc2cc(NC3CCCCC3)ccc12	2914	2
2025799	predicted	4.33425	3.68653682171239	inhibitor	molregno	2025799	CN1CCC(CC1)NC(=O)c2ccc(cc2)c3noc(n3)C(F)(F)F	11179	4
613421	predicted	5.61225	3.12949983979429	inhibitor	molregno	613421	NC(=O)c1cnc(s1)N2CCN(Cc3ccccc3C(F)(F)F)CC2	4268	3
839867	actual	3	5.10473535052001	enhancer	molregno	839867	COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1OC	5775	11
2053242	predicted	4.34988543147626	3.59578025080955	inhibitor	molregno	2053242	Oc1cccc(c1)S(=O)(=O)N2CCN(CC2)c3ccc(F)c(O)c3	5132	2
1237545	predicted	3.11106161754922	5.29708178101499	enhancer	molregno	1237545	O=C(C[n+]1ccncc1)c2ccc3CCCCc3c2	7819	2
884943	predicted	7.751	2.00043451177402	inhibitor	molregno	884943	Cl.Cc1ccc2[nH]c(CCc3ccc(N)cc3)nc2c1	5930	16
128572	predicted	4.664	2.77892408507587	inhibitor	molregno	128572	CN(C)c1ccc(cc1)c2cn3cc(C)ccc3n2	121	2
1000050	actual	5.212	2.00043451177402	inhibitor	molregno	1000050	CN(C)c1ccc(cc1)c2nc3ccccc3n2C	750	34
883191	predicted	3.00777168162667	5.0388442772054	enhancer	molregno	883191	Cc1oc(CNc2ncc(c3ccccc3)n2C)cc1.OC(=O)C(=O)O	5334	13
957761	actual	5.007	2.00043451177402	inhibitor	molregno	957761	Cc1ccc(O)c(CNc2nc3ccccc3n2C)c1	5891	10
98483	predicted	4.9845	3.53390176279702	inhibitor	molregno	98483	CNc1c(C)nc2c(OCc3ccccc3)cccn12	2120	2
876290	actual	5.461	2.00043451177402	inhibitor	molregno	876290	COc1ccc(NCc2nc3ccccc3n2C)cc1	5932	12
1702682	actual	3	5.15806815492241	enhancer	molregno	1702682	CCC(C(=O)N\N=C\c1cccnc1)c2ccccc2	6846	4
984020	actual	3	5.19426522798427	enhancer	molregno	984020	COc1ccc2nc(N3CCCCC3)c(cc2c1)C#N	4770	29
1025894	actual	5.243	2.00043451177402	inhibitor	molregno	1025894	NC1=C(C#N)C(C2CCC=CC2)c3ccc(N)cc3O1	5166	19
211350	predicted	4.29675	2.91842382348275	inhibitor	molregno	211350	O=C1NN(CCN1Cc2ccccc2)c3ccccc3	1150	2
91348	predicted	4.29894090866988	3.28041107850049	inhibitor	molregno	91348	CCn1c2ccccc2c3c(N)c(C(=O)OC)c(C)nc13	301	17
95551	predicted	3.06996017414851	6.53341853754811	enhancer	molregno	95551	OC1=C(C(=O)NC2CCC2)c3nc4ccccc4n3CC1	333	17
763004	actual	7.351	2.00043451177402	inhibitor	molregno	763004	CN(C)S(=O)(=O)c1cccc(c1)c2cn3cc(C)ccc3n2	5274	16
1032483	actual	3	5.10473535052001	enhancer	molregno	1032483	CCOc1ccc2nc(NC(=O)CCn3cccc3)sc2c1	6199	8
1685542	actual	3	8.99995656838041	enhancer	molregno	1685542	CCOC(=O)c1csc(N\N=C\2/CCCc3ccccc23)n1	4934	18
931674	actual	7.339	2.00043451177402	inhibitor	molregno	931674	Cc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3cccnc3	6028	4
1096938	predicted	4.33425	2.37291326394387	inhibitor	molregno	1096938	NS(=O)(=O)c1ccc(NC(=S)Nc2ccc3CCCc3c2)cc1	7406	2
393950	predicted	3	5.75223172921798	enhancer	molregno	393950	C[N+](C)([O-])CCN1C(=O)c2cccc3cc(N)cc(C1=O)c23	2985	2
747013	actual	3	5.10473535052001	enhancer	molregno	747013	CCOCCCNC(=O)c1cc2C(=O)N3C=CC=CC3=Nc2s1	4685	17
782880	actual	6.614	2.00043451177402	inhibitor	molregno	782880	COc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3cccnc3	6028	3
2032379	predicted	3.0652512603097	5.08567294046019	enhancer	molregno	2032379	[O-][N+](=O)c1cccc2cc(oc12)C(=O)N[C@H]3CN4CCC3CC4	11092	2
26356	predicted	3.12814352910224	6.46153334603255	enhancer	molregno	26356	O=S(=O)(NS(=O)(=O)N1CCc2ccccc12)N3CCc4ccccc34	1970	2
1102493	actual	3	5.36797678529459	enhancer	molregno	1102493	O=S(=O)(N1CCOCC1)c2ccc(Nc3ccc4OCOc4c3)nc2	5938	3
1013654	actual	3	5	enhancer	molregno	1013654	COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3oc(cc3)[N+](=O)[O-]	6165	25
452791	predicted	4.64682588736813	3.69166882851658	inhibitor	molregno	452791	CN(C)c1ccc(cc1)C2SCC(=O)N2c3ccccn3	3739	3
1941741	predicted	3.63214432979445	4.98918741458742	enhancer	molregno	1941741	C1CCc2nnc(c3cnn(c3)c4ccccc4)n2CC1	10742	2
1424967	predicted	3.15800580367635	5.142107401437	enhancer	molregno	1424967	N#Cc1nc(NCc2ccccc2)cc(n1)N3CCOCC3	5517	3
589202	actual	3	5.05217801166507	enhancer	molregno	589202	Cc1cc(Cn2ccnc2)c(C)c(c1Cn3ccnc3)[N+](=O)[O-]	4154	3
178951	predicted	3.57133305324522	5.70296829104498	enhancer	molregno	178951	COc1ccc(Nc2c(cnc3c2c(C)nn3C)C(=O)N)cc1	578	5
476534	predicted	3.19221529365335	5.62690783144046	enhancer	molregno	476534	Nc1nc(nc(C2CCCNC2)c1C#N)c3cc(O)ccc3O	3419	2
676225	predicted	4.31220562435033	3.04480648873102	inhibitor	molregno	676225	Br.Cc1sc(N=C(N)N)nc1c2ccn(c2C)S(=O)(=O)c3ccccc3	1276	3
915286	actual	5.728	2.00043451177402	inhibitor	molregno	915286	CN(C)c1ccc(\C=C\2/SC(=O)N(CCc3nnc(N)s3)C2=O)cc1	4929	19
1031584	actual	3	8.99995656838041	enhancer	molregno	1031584	COc1ccc(NC(=O)CSc2nnc(c3cccs3)n2N)c(OC)c1	6599	4
756603	predicted	3.24224774762317	5.10855491562985	enhancer	molregno	756603	CN1C(=O)N(C)c2[nH]c(CCCc3ccc(cc3)[N+](=O)[O-])nc2C1=O	6967	5
1538671	predicted	4.3825740852048	3.48020919697619	inhibitor	molregno	1538671	CC(C)Nc1nc(Nc2ccc(cc2)C(=O)N)c3sccc3n1	9158	2
30854	predicted	4.33425	2.76044661653488	inhibitor	molregno	30854	Cc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1	413	4
30359	predicted	4.35528855200143	2.67804342323308	inhibitor	molregno	30359	Cc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1	423	5
628824	predicted	4.30756522267788	3.77579969744864	inhibitor	molregno	628824	CC(C)c1csc(n1)c2nnc(S)n2\N=C\c3ccc(C)cc3	4351	3
1680336	actual	5.414	2.00043451177402	inhibitor	molregno	1680336	CN(C)c1ccc(\C=N\Nc2ccc(nn2)n3ccnc3)cc1	6045	14
53420	predicted	3	5.1130393029241	enhancer	molregno	53420	CC(C)c1cc(nc(c1)c2ccc(N)cc2)C(=O)Nc3nn[nH]n3	1292	2
1093961	predicted	5.376	2.00043451177402	inhibitor	molregno	1093961	Br.Cc1ccc(cc1)C2Cc3cc(O)c(O)cc3CN2	806	6
1093961	predicted	5.376	2.00043451177402	inhibitor	molregno	1093961	Br.Cc1ccc(cc1)C2Cc3cc(O)c(O)cc3CN2	806	6
546711	predicted	5.269	2.00043451177402	inhibitor	molregno	546711	Cl.Oc1cc2CCNCC(c3ccccc3)c2cc1O	19	27
546711	predicted	5.269	2.00043451177402	inhibitor	molregno	546711	Cl.Oc1cc2CCNCC(c3ccccc3)c2cc1O	19	27
2079431	predicted	5.70625033481417	3.06174262823724	inhibitor	molregno	2079431	CCCCC1=Cc2c(C(=O)O1)c3ccccc3n2C	11516	2
35974	predicted	4.70010978429427	2.64184028666824	inhibitor	molregno	35974	[Na+].[O-]C(=O)c1cccc2C(CCc3cncs3)CCCc12	888	2
223356	predicted	4.32418265951565	2.34904764941471	inhibitor	molregno	223356	OC(=O)C(=O)O.Oc1ccc2OC[C@H](CNCc3ccccc3)Oc2c1	1656	8
1347302	predicted	4.347	3.09206821743172	inhibitor	molregno	1347302	COc1ccc(C(=O)O)c(Nc2cc(C)cc(C)c2)c1	450	3
1967854	predicted	3.19610055548171	5.0280053426241	enhancer	molregno	1967854	CCOc1ccc(cc1)C(=O)NOCc2ccccc2	10862	2
435003	predicted	4.34275	3.2572309541749	inhibitor	molregno	435003	COc1ccc(\C=C\2/SC(=S)NC2=O)cc1OC3CCCC3	3235	3
434963	predicted	4.34275	3.40735386197588	inhibitor	molregno	434963	COc1cc(\C=C\2/SC(=S)NC2=O)ccc1OC3CCCC3	3235	3
471637	predicted	3.3251864557613	5.64745528909648	enhancer	molregno	471637	Cc1ccc(cc1)c2ccc(CCC(=O)O)n2CC(=O)O	3374	20
848352	actual	3	5.65854134728041	enhancer	molregno	848352	CCOC(=O)c1[nH]c2CC(CC(=O)c2c1C)c3occc3	5056	45
23157	predicted	4.33779170035674	3.15471104463422	inhibitor	molregno	23157	Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O	806	15
263345	predicted	4.33315718033465	3.18362831394071	inhibitor	molregno	263345	Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc23)cc1O	806	15
486607	predicted	3.28388624103033	5.44189745018874	enhancer	molregno	486607	Cl.CN1[C@H]2CC[C@@H]1[C@H](C=C(Br)Br)[C@H](C2)c3ccc(Cl)cc3	875	4
486605	predicted	3.28388624103033	5.44189745018874	enhancer	molregno	486605	Cl.CN1[C@H]2CC[C@@H]1[C@@H](C=C(Br)Br)[C@H](C2)c3ccc(Cl)cc3	875	4
1365927	predicted	3	5.06039811827546	enhancer	molregno	1365927	CC(C)c1cc(Nc2nc(NCc3cccnc3)ncc2Br)n[nH]1	8637	4
685650	predicted	3.05145555735496	5.18015822689417	enhancer	molregno	685650	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2nc(Br)c(Cc3ccccc3)s2	3847	2
994599	actual	3	8.99995656838041	enhancer	molregno	994599	CCC(C)NC(=O)c1c(C)onc1c2cc(Cl)c(OC)c(Cl)c2	6088	4
1448466	predicted	4.52002244428967	2.94907583471301	inhibitor	molregno	1448466	CCN1[C@@H](CCCC1=O)C(=O)NCc2cccc(c2Cl)C(F)(F)F	3827	2
2087183	predicted	7.78	2.97113062848128	inhibitor	molregno	2087183	Cc1cc(C)c(Nc2ccc(C)c(Cl)c2)c(C)c1	1498	2
2087185	predicted	5.14925033481416	2.7640584821951	inhibitor	molregno	2087185	Cc1cc(C)c(Nc2cc(Cl)ccc2C)c(C)c1	1498	2
2087184	predicted	7.78	2.7640584821951	inhibitor	molregno	2087184	Cc1cc(C)c(Nc2cccc(Cl)c2C)c(C)c1	1498	2
813604	predicted	4.55626881743824	2.86432346344397	inhibitor	molregno	813604	Nc1ccc(cc1)N2CCN(CC2)c3cccc(Cl)c3	764	20
513153	predicted	4.53731714551855	2.00043451177402	inhibitor	molregno	513153	Cc1cccc(Nc2cc(Cl)nc(SC(C)(C)C(=O)O)n2)c1C	3745	4
1732256	predicted	4.83472718523608	2.84159904886112	inhibitor	molregno	1732256	CCNC(=O)c1noc2CCN(Cc3cc(Cl)c(O)cc3O)Cc12	9633	3
1261981	predicted	3.11258201953293	5.16314944310945	enhancer	molregno	1261981	CCN[C@@H]1CCN(C1)c2nc(N)nc3c2oc4ccc(Cl)cc34	7942	2
523602	predicted	4.8149305470815	2.99605706340704	inhibitor	molregno	523602	Cc1cc(Cl)ccc1OC[C@@H](N)Cc2ccccc2	3435	2
2090509	predicted	4.3605	2.74720051759578	inhibitor	molregno	2090509	OC1(N(C2CCCCC2)C(=O)C=C1Cl)c3ccccc3	11642	2
1083238	actual	5.717	2.00043451177402	inhibitor	molregno	1083238	Fc1ccc(NC2CCCN(C2)C(=O)Cn3cccn3)cc1F	7326	1
249361	predicted	4.41334626047968	3.75008255834794	inhibitor	molregno	249361	FC(F)(F)c1ccc(cc1)C(=O)NCCCCCn2ccnc2	475	2
573858	predicted	3.01840053570266	5.32186952980868	enhancer	molregno	573858	Cc1cncn1CCCN\C(=C/[N+](=O)[O-])\Nc2ccc(cc2)C(F)(F)F	4014	2
879592	actual	5.057	2.00043451177402	inhibitor	molregno	879592	OC(=O)C(=O)O.Fc1ccc(cc1)N2CCN(Cc3ccccn3)CC2	5004	14
786777	actual	6.085	2.00043451177402	inhibitor	molregno	786777	Nc1ccc(cc1)N2CCN(CC2)c3ccc(F)cc3	764	18
1026778	actual	4.878	2.00043451177402	inhibitor	molregno	1026778	Nc1ccc(N2CCN(CC2)c3ccccc3)c(F)c1	5208	12
1622706	predicted	3.209128717748	5.01079696103901	enhancer	molregno	1622706	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(OC[C@@H]3CNC(=O)O3)c(F)c2	1282	2
220425	predicted	3.24641493526276	5.02443547761697	enhancer	molregno	220425	CNCc1nnc(s1)c2ccc(cc2F)N3C[C@H](CNC(=O)C)OC3=O	1282	7
1686285	actual	3	8.99995656838041	enhancer	molregno	1686285	Cl.Cc1cc(\C=N\Nc2nnc(C)n2N)c(C)n1c3ccc(F)cc3	5570	23
1346432	predicted	3.09256714551855	5.81964328573124	enhancer	molregno	1346432	CC1CCC(=NNc2nc(cs2)c3ccc(I)cc3)CC1	8527	7
1346431	predicted	3.09256714551855	5.8520027522782	enhancer	molregno	1346431	CC1CCC\C(=N/Nc2nc(cs2)c3ccc(I)cc3)\C1	8527	8
1346430	predicted	3.09256714551855	5.56491447317115	enhancer	molregno	1346430	CC1CCCC/C/1=N\Nc2nc(cs2)c3ccc(I)cc3	8527	10
186122	predicted	3.19519051641265	5.26189958485673	enhancer	molregno	186122	Nc1nonc1n2nnc(C(=O)N\N=C\c3ccncc3)c2CN4CCCC4	235	2
1109209	actual	3	5	enhancer	molregno	1109209	Br.C(NC1CCCc2ccccc12)c3cccnc3	7215	3
1109209	actual	3	5	enhancer	molregno	1109209	Br.C(NC1CCCc2ccccc12)c3cccnc3	7215	3
265329	predicted	4.95378867192686	2.90396472473867	inhibitor	molregno	265329	CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34.OC(=O)\C=C/C(=O)O	833	2
1515938	predicted	3.00571968632008	5.45937292598136	enhancer	molregno	1515938	CC(C)c1cc(\N=C\c2cccnc2)c(C)cc1O	9047	2
1515908	predicted	3.00571968632008	5.47201201934197	enhancer	molregno	1515908	CC(C)c1cc(O)c(C)cc1\N=C\c2cccnc2	9047	2
1515907	predicted	3.09948500216801	5.41904950725057	enhancer	molregno	1515907	CC(C)c1cc(O)c(C)cc1\N=C\c2ccccn2	9047	2
752517	actual	5.28	2.00043451177402	inhibitor	molregno	752517	CN(C)c1cccc(c1)C(=O)NCc2ccccc2	5109	9
129945	predicted	4.33520604639432	3.71036161769921	inhibitor	molregno	129945	Oc1c(\C=N/C2CCCCC2)ccc3cnccc13	1431	2
543858	predicted	4.29574072772455	2.85629433489963	inhibitor	molregno	543858	Cl.OC(=O)c1cccc2C(CCn3ccnc3)CCCc12	847	2
1114228	predicted	5.075	2.00043451177402	inhibitor	molregno	1114228	CN(C)c1ccc2COC(=O)c3ccc(N(C)C)c1c23	7295	4
170534	predicted	4.39521734990836	2.70256430643361	inhibitor	molregno	170534	COc1ccc2ccc(cc2c1C3CCOC3)C(=N)N	1645	7
117324	predicted	4.55435368135468	2.62517529618822	inhibitor	molregno	117324	Oc1c(cnc2ccccc12)C(=O)NC3CCCCC3	259	2
36076	predicted	4.29192760351116	3.32872227540579	inhibitor	molregno	36076	OC(=O)c1ccc2C(CCn3ccnc3)CCCc2c1	847	2
787683	actual	6.39	2.00043451177402	inhibitor	molregno	787683	OC(=O)Cn1cc(C(=S)N2CCCCC2)c3ccccc13	5435	11
1218405	predicted	3.672	5.23118772276447	enhancer	molregno	1218405	O=S(=O)(N1CCC(CC1)c2ccncc2)c3ccccc3	7888	2
2987	predicted	3.308202777312	5.06339643069424	enhancer	molregno	2987	CCOC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1	2237	3
1242594	predicted	3	5.40583941142724	enhancer	molregno	1242594	CC(OC(=O)c1c(C)onc1C)C(=O)N(C)c2ccccc2	7797	2
988531	actual	3	5.14017870316504	enhancer	molregno	988531	CCc1c(C)scc1C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O	866	4
1264548	predicted	3.04681852963414	5.08734801643603	enhancer	molregno	1264548	CC(C)(C)c1ccc(cc1)S2=NS(=O)(=O)c3cc(ccc23)S(=O)(=O)N	7953	3
971640	actual	3	5.30756086282294	enhancer	molregno	971640	CC(N1C(=S)S\C(=C/c2occc2)\C1=O)C(=O)N(C)C3CCS(=O)(=O)C3	4699	18
1982393	predicted	3.65925	5.08364834310455	enhancer	molregno	1982393	CN(CC(=O)O)CC1=C(O)C(=O)N(C=C1)S(=O)(=O)c2ccc(C)cc2	10991	3
806488	actual	5.505	2.00043451177402	inhibitor	molregno	806488	COC(=O)c1c(C)c(sc1NC(=O)C2CC=CCC2C(=O)O)C(=O)N	5247	12
1470203	predicted	4.71613132276183	2.67368840965458	inhibitor	molregno	1470203	CN(C)c1ccc(cc1)C2CC(=NN2)c3ccccn3	8897	5
500503	predicted	4.33175	3.63417300915769	inhibitor	molregno	500503	C[C@H]1CN2C(=O)Nc3ccc(C#N)c(CN1C=C(C)C)c23	1147	2
1686498	actual	5.3	2.00043451177402	inhibitor	molregno	1686498	CN(C)c1ccc(cc1)\C(=N\NC(=O)c2ccncc2)\C	5615	9
1624726	predicted	4.77106714551855	3.09876304818837	inhibitor	molregno	1624726	Cn1nccc1\C=C\2/CCC\C(=C/c3ccnn3C)\C2=O	9507	3
1368917	predicted	4.77106714551855	2.89634376737407	inhibitor	molregno	1368917	Cn1ccc(\C=C/2\CCC\C(=C/c3ccn(C)n3)\C2=O)n1	8656	3
101033	predicted	3.0706952382774	5.21619013445517	enhancer	molregno	101033	CN(C)CCNC(=O)C1=Nc2cccc3cccc(N1)c23	288	2
2039975	predicted	4.76131312421339	3.02457548701806	inhibitor	molregno	2039975	Oc1ccc2[nH]c3ncnc(NC4CCCCC4)c3c2c1	11296	2
856624	predicted	4.41493753204663	2.66978536302428	inhibitor	molregno	856624	Cc1ccccc1NNC(=O)C(=O)NNc2ccccc2C	5557	13
749817	actual	3	5.0871501757189	enhancer	molregno	749817	CCn1nc(NC(=O)COC)c2cc3cccc(C)c3nc12	6700	3
1679557	predicted	4.79822943213172	3.18354943564498	inhibitor	molregno	1679557	OC(=O)c1ccc(\C=N\n2c(S)nnc2C3CCCCC3)cc1	6520	5
1678812	predicted	4.91085203258307	2.38100824538347	inhibitor	molregno	1678812	OC(=O)c1ccccc1\C=N\n2c(S)nnc2C3CCCCC3	6520	5
928341	actual	3	5.15806815492241	enhancer	molregno	928341	Cc1cccc(NC(=O)CSCC(=O)Nc2nnc(s2)C3CC3)c1	5794	6
331713	predicted	3.07505467968862	6.47345141102853	enhancer	molregno	331713	CN1CCN(CC1)c2cccc(NC(=O)c3oc(cc3)[N+](=O)[O-])c2	2563	2
331698	predicted	3.07505467968862	6.47345141102853	enhancer	molregno	331698	CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)[N+](=O)[O-])cc2	2563	2
417676	actual	3	8.99995656838041	enhancer	molregno	417676	CN1CCN(CC1)c2ccccc2NC(=O)c3oc(cc3)[N+](=O)[O-]	2563	12
755732	predicted	3.11441440250827	5.51381067798414	enhancer	molregno	755732	CN1N(C(=O)C(=C1C)NS(=O)(=O)c2c(C)onc2C)c3ccccc3	3507	2
1350142	predicted	3.13947016880508	5.44811507114943	enhancer	molregno	1350142	COCCOc1cc2ncnc(Sc3nncs3)c2cc1OCCOC	8570	3
1623679	predicted	3.05063400730849	5.721345311826	enhancer	molregno	1623679	CNc1ncnc2c1c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4occc4	67	10
1623680	predicted	3.05233041685004	5.18611352688554	enhancer	molregno	1623680	CNc1ncnc2c1c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4cocc4	67	9
925205	predicted	4.38976427851916	3.4567325150877	inhibitor	molregno	925205	COc1cc(OC)cc(c1)C(=O)NN=C(S)Nc2ccc(cc2)S(=O)(=O)N	6441	15
81366	predicted	3.13582868003909	6.01342938717199	enhancer	molregno	81366	CCN(CC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)Nc2ccccc2)[N+](=O)[O-]	845	8
1295560	actual	3	8.99995656838041	enhancer	molregno	1295560	CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)N\N=C\c2oc(cc2)[N+](=O)[O-]	4792	18
593938	predicted	3.16312815077426	5.23345449302158	enhancer	molregno	593938	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)NCc3occc3	4177	2
1107118	actual	3	5	enhancer	molregno	1107118	[O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)C(=O)C3CCCO3)c(c1)[N+](=O)[O-]	7347	4
2047582	predicted	4.8124723981908	3.14633989704084	inhibitor	molregno	2047582	COCC(C)Nc1cc(nc(C)n1)c2ccc3ncsc3c2	11338	2
903502	actual	3	4.98262590393058	enhancer	molregno	903502	Cc1sc2N=C3C=CC(=NN3C(=O)c2c1C)N4CCCCC4	5714	18
374909	predicted	4.37191017414851	3.34455698874144	inhibitor	molregno	374909	CN(C)c1ccnc2sc3C(=O)N(C=Nc3c12)C4CCCC4	2859	3
218627	predicted	4.66723492869487	3.20845647811334	inhibitor	molregno	218627	CCN(CC)c1nc(N)nc2ncc(nc12)c3ccccc3	1771	2
1025458	actual	5.367	2.00043451177402	inhibitor	molregno	1025458	Cc1cccc(c1)n2c(S)nnc2CCn3nc(C)c(c3C)[N+](=O)[O-]	5751	6
788891	actual	4.973	2.00043451177402	inhibitor	molregno	788891	COc1cccc(c1)n2c(S)nnc2CCn3nc(C)c(c3C)[N+](=O)[O-]	5751	8
1272122	predicted	3.01346985738975	5.21693220652833	enhancer	molregno	1272122	COc1cncc(c1)c2nc(N[C@H](C)CO)nc3sc(C(=O)N)c(N)c23	8001	2
831762	predicted	4.60767135362527	2.63629012842916	inhibitor	molregno	831762	COc1ccc(cc1)n2c(S)nnc2C(C)n3nc(C)c(c3C)[N+](=O)[O-]	6913	7
1274815	predicted	3.17310978429427	5.49273735270745	enhancer	molregno	1274815	O=C(CCNS(=O)(=O)c1cccc2nsnc12)N3CCN(CC3)c4nccs4	8009	2
290733	predicted	3.04197610448911	4.99357962899944	enhancer	molregno	290733	CCn1cnc2c(Nc3cccc(c3)C#N)nc(NCCN)nc12	1826	2
1169641	predicted	3.00163419609145	6.02011211474547	enhancer	molregno	1169641	CCOP(=O)(OCC)C(N=C=S)c1cccc2ccccc12	7572	5
2092528	predicted	4.49200100444249	3.22654163569349	inhibitor	molregno	2092528	C(C1CCOCC1)c2ccc3ccccc3c2	11645	2
1012738	actual	3	5.0871501757189	enhancer	molregno	1012738	O.COc1cc2C=CC(=O)Oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1O	2631	8
1159070	predicted	4.44848500216801	3.79080005154319	inhibitor	molregno	1159070	COc1ccc(CCCc2ccc(O)cc2)cc1	7531	2
2078082	predicted	5.08939580779536	2.51732407417923	inhibitor	molregno	2078082	CC1=CC(=O)Oc2cc(OCC(=O)C(C)(C)C)ccc12	11487	2
1178001	predicted	5.04004034313351	2.45976911341977	inhibitor	molregno	1178001	CCC(c1ccc(O)c(OC)c1)c2cccc(O)c2O	7641	2
17689	predicted	4.29470122058304	2.80207971265864	inhibitor	molregno	17689	OC(=O)C(=O)\C=C(/O)\c1ccc(cc1)C2CCCCC2	372	2
1249513	predicted	4.9735	2.71317473603888	inhibitor	molregno	1249513	COc1cc(CC[C@H](O)c2ccc(O)cc2O)ccc1O	7933	2
2078081	predicted	5.0145	3.29082304524102	inhibitor	molregno	2078081	CCOC(=O)C(CC)Oc1ccc2C(=CC(=O)Oc2c1)C	11488	2
758252	actual	5.792	2.00043451177402	inhibitor	molregno	758252	CCN(CC)c1ccc(NC(=O)c2oc(Br)cc2)c(C)c1	5314	12
1406109	predicted	4.47685828788463	2.00043451177402	inhibitor	molregno	1406109	OC[C@H]1Nc2ccc(Br)cc2[C@@H]3[C@H]1CCN3C(=O)C4CC4	8677	2
122701	predicted	3.31051792660859	5.32970728928623	enhancer	molregno	122701	OC(=O)CC[C@H](NC(=O)c1ccc(N(CCCl)CCCl)c(F)c1)C(=O)O	1538	2
1429690	predicted	4.45925	3.40830425006348	inhibitor	molregno	1429690	OC(COc1ccn(n1)c2ccc(Cl)c(Cl)c2)CN3CCOCC3	8812	2
1974552	predicted	4.43275	3.10346292521546	inhibitor	molregno	1974552	CNc1nc(Nc2cc(OC)c(cc2Cl)C(=O)N(C)CCO)ncc1Cl	10942	2
705821	predicted	3.45646820359293	5.19394801835818	enhancer	molregno	705821	Cc1cc(Cl)c2cccc(CN3C[C@H](O)[C@H](O)[C@H]3CO)c2n1	4555	2
1367290	predicted	4.38481417863796	2.13341838969195	inhibitor	molregno	1367290	Clc1ccc(cc1)S(=O)(=O)NCC(N2CCOCC2)c3cccs3	8651	7
87436	predicted	4.40921666801622	3.06118526042664	inhibitor	molregno	87436	CN1CCN(CC1)c2nc(Cl)cc(n2)c3ccc(C)cc3	788	2
569263	predicted	4.4502337453751	3.47880283663051	inhibitor	molregno	569263	CC1(C)CC(=O)C2=C(C1)N=C(NN)NC2c3ccc(Cl)cc3	3988	2
1469896	predicted	3.24482067910482	6.26634915916834	enhancer	molregno	1469896	CCN(CC)c1nc(C)c(c(NC(=S)Nc2ccc(Cl)cc2)n1)[N+](=O)[O-]	8908	2
1469898	predicted	3.20777418503438	6.26634915916834	enhancer	molregno	1469898	CCN(CC)c1nc(C)c(c(NC(=S)Nc2cccc(Cl)c2)n1)[N+](=O)[O-]	8908	2
253276	predicted	5.28355920476901	2.70693908317383	inhibitor	molregno	253276	COC(=O)c1cc(Cl)c(OC)c(C\C=C(/C)\CCC(=O)O)c1O	1929	2
396161	predicted	4.63312333441298	2.95362335240802	inhibitor	molregno	396161	CCCN(CCC)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F	2764	2
1682638	actual	3	5.47712125471966	enhancer	molregno	1682638	CN(C)c1cc(N\N=C\c2ccccc2C(F)(F)F)nc(n1)N(C)C	7042	8
773422	actual	4.606	2.00043451177402	inhibitor	molregno	773422	Fc1ccc(NC2CCCN(C2)C(=O)C3=NNC(=O)CC3)cc1	5706	2
586065	predicted	5.53575	2.94469068796392	inhibitor	molregno	586065	[I-].CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1	4092	3
586065	predicted	5.53575	2.94469068796392	inhibitor	molregno	586065	[I-].CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1	4092	3
586065	predicted	5.53575	2.94469068796392	inhibitor	molregno	586065	[I-].CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1	4092	3
586065	predicted	5.53575	2.94469068796392	inhibitor	molregno	586065	[I-].CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1	4092	3
792312	actual	6.381	2.00043451177402	inhibitor	molregno	792312	[I-].CN(C)c1ccc(\C=C\c2cc[n+](C)cc2)cc1	4092	32
792312	actual	6.381	2.00043451177402	inhibitor	molregno	792312	[I-].CN(C)c1ccc(\C=C\c2cc[n+](C)cc2)cc1	4092	32
1039958	predicted	5.53575	3.40437763229135	inhibitor	molregno	1039958	CN(C)c1ccc(\C=C\c2cc[n+](C)cc2)cc1	4092	3
1039958	predicted	5.53575	3.40437763229135	inhibitor	molregno	1039958	CN(C)c1ccc(\C=C\c2cc[n+](C)cc2)cc1	4092	3
1083320	predicted	5.657	2.00043451177402	inhibitor	molregno	1083320	[Cl-].CN(C)c1ccc(NC(=O)C[n+]2cccc(C)c2)cc1	7327	3
1700386	actual	4.871	2.00043451177402	inhibitor	molregno	1700386	CCc1ccc(\C=N\NC(=O)Cc2cccn2C)cc1	4667	8
756756	predicted	6.485	2.00043451177402	inhibitor	molregno	756756	CCN(CC)c1ccc(NC(=O)c2cccnc2)cc1	5703	7
493876	predicted	3	5.19103318860254	enhancer	molregno	493876	CCCCNc1ccnc2[nH]c3c(OC)cccc3c12	3393	2
954429	actual	3	5.23113882538659	enhancer	molregno	954429	Cl.COC(=O)c1cc(nc2ccccc12)N3CCN(C)CC3	4666	15
149685	predicted	3.07100511300482	5.45833332232533	enhancer	molregno	149685	COc1ccc2oc(nc2c1)N3C4CCCCCC4NC3=O	2087	17
856454	actual	5.899	2.00043451177402	inhibitor	molregno	856454	OC(=O)c1[nH]c2ccccc2c1NC(=O)NC3CCCCC3	5111	16
989119	actual	3	5.0871501757189	enhancer	molregno	989119	COc1ccc2c(CCCC23SC(=NN3C(=O)C)NC(=O)C)c1	4824	3
886711	actual	7.495	2.00043451177402	inhibitor	molregno	886711	[O-][N+](=O)c1cccc(CSC2=NCCN2C(=O)C3CCCC3)c1	5070	11
764934	actual	3	5.10473535052001	enhancer	molregno	764934	Cc1csc(SCC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3)n1	6341	7
935200	actual	3	5.28806501849961	enhancer	molregno	935200	CCC(CC)c1nnc(NC(=O)COc2ccc3OCOc3c2)s1	6537	12
882865	predicted	3.03629841575159	5.24962205037463	enhancer	molregno	882865	CCCC(C)c1nnc(NC(=O)COc2ccc3OCOc3c2)s1	6537	3
892864	predicted	3	4.99179228068937	enhancer	molregno	892864	C[C@H](NC(=O)c1occc1)C(=O)NC(C)c2ccc(cc2)S(=O)(=O)N	6965	3
890053	actual	3	5.26884531229258	enhancer	molregno	890053	CN(C)S(=O)(=O)c1ccc(cc1)C(=O)NNC(=O)c2cc(C)oc2C	6958	2
800416	predicted	3.05290739610867	5.31740300176141	enhancer	molregno	800416	COCC(C)NC(=O)C1=CC(=NS(=O)(=O)N1C)c2ccc3OCOc3c2	6848	2
1107646	predicted	4.32131184377819	2.74563274165542	inhibitor	molregno	1107646	Cc1ccc(cc1)c2cnc(s2)N3CCC(CC3)C(=O)N	7345	3
1105819	predicted	4.42047591190966	2.55922765465695	inhibitor	molregno	1105819	Cc1cccc(c1)c2csc(n2)N3CCC(CC3)C(=O)N	5999	4
874270	actual	6.727	2.00043451177402	inhibitor	molregno	874270	CN(C)c1ccc(cc1)C(=O)Nc2nc3CCCCc3s2	5003	34
993127	actual	6.523	2.00043451177402	inhibitor	molregno	993127	CCC(C)C(=O)N1CCc2cc(ccc12)c3csc(N)n3	5252	16
954822	actual	6.827	2.00043451177402	inhibitor	molregno	954822	CCCC(=O)N1CCc2cc(ccc12)c3nc(N)sc3C	5252	17
764720	actual	5.801	2.00043451177402	inhibitor	molregno	764720	Cc1ccn2c(NC(C)(C)C)c(nc2c1)c3cccs3	5332	9
111899	predicted	3.13643540705996	5.03790969997425	enhancer	molregno	111899	C1CNCCN(C1)c2cncc(Sc3ccccc3)c2	446	3
1036604	predicted	4.60810360673339	3.36324827526689	inhibitor	molregno	1036604	CCc1c(C)nc2ncnn2c1NCCc3ccccc3	1944	8
839025	predicted	4.29516853684917	3.16953564473786	inhibitor	molregno	839025	CCC(CO)Nc1ncnc2c1cnn2c3ccc(C)cc3	5887	6
344499	actual	5.395	2.00043451177402	inhibitor	molregno	344499	O=C(NCN1CCN(CC1)c2ccccc2)c3cnccn3	124	5
213350	predicted	3.17926790781528	5.37233189509677	enhancer	molregno	213350	Cc1cc(OCC\C=N\N=C(N)N)cc(OS(=O)(=O)c2cccnc2)c1	290	2
782137	actual	3	5.28806501849961	enhancer	molregno	782137	CCCN(C1CCS(=O)(=O)C1)C(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3	6708	2
855352	predicted	3.00306269180551	5.12342215933419	enhancer	molregno	855352	CC(Sc1n[nH]c(N)n1)C(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3	3507	4
345272	predicted	4.33425	4.81741867699427	inhibitor	molregno	345272	C\C(=N\N=C(/S)\N1CCN(CC1)c2ccccn2)\c3ncccn3	2656	4
2087204	predicted	5.14925033481416	3.44785333621699	inhibitor	molregno	2087204	COc1cccc(Nc2c(C)cc(C)cc2C)c1	1498	2
809522	actual	6.312	2.00043451177402	inhibitor	molregno	809522	Cc1occc1C(=O)NCCCCc2ccccc2	6475	10
1560390	predicted	4.32925	3.09879913418139	inhibitor	molregno	1560390	CCN(CCOc1ccc(O)cc1)c2ccccc2	9215	2
76637	predicted	4.60638536497765	5.5026631243997	both	molregno	76637	CC1=CC(=C)C(Sc2ccc(cc2)[N+](=O)[O-])C(C)(C)C1	927	4
1201357	predicted	4.46154130166306	2.56400064893886	inhibitor	molregno	1201357	CCCCc1ccc(cc1)c2occ(n2)C(=O)OCC	7679	3
2058991	predicted	4.8404829612694	3.52653358614073	inhibitor	molregno	2058991	COc1ccc(CCNC(=O)c2sccc2C)cc1OC	11387	2
771652	predicted	5.502	2.00043451177402	inhibitor	molregno	771652	Cl.CNC(C)Cc1ccccc1Sc2ccc(O)cc2	5700	10
1672161	predicted	4.29239773577298	2.04501599696272	inhibitor	molregno	1672161	CC(C)c1ccc2cc(ccc2c1)C(C)C	9559	2
1214593	predicted	3.92931854145011	5.00981654560025	both	molregno	1214593	Brc1cccc[n+]1CCCCCC[n+]2ccccc2Br	7818	3
2048046	predicted	3	5.04997522718766	enhancer	molregno	2048046	OCCNC(=O)[C@@H]1[C@H]2CC[C@@H]([C@H]1C(=O)Nc3ncc(Br)s3)C24CC4	11320	3
1231808	predicted	3.07076536724058	5.00296664462239	enhancer	molregno	1231808	Clc1cccc[n+]1CCCCCC[n+]2ccccc2Cl	7818	2
1494331	predicted	4.31988277971264	2.91989360670189	inhibitor	molregno	1494331	C[C@H]1CC[C@@H](Cc2ccc(Cl)cc2)[C@]1(O)Cn3cncn3	9001	4
1494332	predicted	4.34486855619425	2.88151345508129	inhibitor	molregno	1494332	C[C@@H]1CC[C@H](Cc2ccc(Cl)cc2)[C@@]1(O)Cn3cncn3	9001	9
911468	actual	3	5.62973141792582	enhancer	molregno	911468	CCCC(=O)N1CCN(CC1)c2nc3c(OC)ccc(Cl)c3s2	6562	5
27510	predicted	3.23539944279927	5.31846594981342	enhancer	molregno	27510	CN1CCN(CC1)C(c2ccc(Cl)cc2)c3cc(C)ns3	1044	2
28468	predicted	3.37199764483975	5.3639800445837	enhancer	molregno	28468	CN1CCN(CC1)C(c2ccccc2Cl)c3sncc3C	1044	2
962371	predicted	4.53834679917229	2.95450855829834	inhibitor	molregno	962371	CC1CN(Cc2cnc(Cl)s2)CCN1c3cccc(C)c3	6291	6
214761	predicted	3.10634389630321	5.00422827705727	enhancer	molregno	214761	CC(=O)OCC1=C(N2C([C@@H](Cl)C2=O)S(=O)(=O)[C@@H]1Sc3nnnn3C)C(=O)C(C)(C)C	1911	2
2091176	predicted	4.4575	3.1438525794983	inhibitor	molregno	2091176	Cc1c(C)c(ccc1C#N)C(O)(CC(C)(C)C)C(F)(F)F	11623	2
1174890	predicted	3.23708350074041	5.13021183906006	enhancer	molregno	1174890	Cl.Fc1ccc(CN2C3CC4CC(CC2C4)C3)cc1	7601	2
51559	predicted	4.50725	3.47846452376206	inhibitor	molregno	51559	CCCNC1=NC(=O)C2(CC(C)(C)Oc3ccc(F)cc23)N1	1091	2
1632789	predicted	3.10634389630321	5.2947271874795	enhancer	molregno	1632789	CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)n2nc(cc2CI)C(=O)N	2181	2
208119	predicted	4.95217307604718	4.97878570502462	both	molregno	208119	CC(=O)NCC1CCCc2c1c3ccccc3n2C	1129	5
918228	actual	5.557	2.00043451177402	inhibitor	molregno	918228	Cc1[nH]c2ccc(cc2c1C)C(=O)N3CCCCC3	5885	10
390112	predicted	4.28440927771128	3.10204767933762	inhibitor	molregno	390112	CC(=O)NCCCc1cn2CCCc3cccc1c23	2954	4
369689	predicted	4.32326804369514	3.55641756153443	inhibitor	molregno	369689	CN(CCCCc1ccccc1)C(=O)c2ccc[nH]2	2821	3
59152	predicted	4.75948976494308	2.97211097949352	inhibitor	molregno	59152	CCCC(=O)NC1CCc2[nH]c3ccccc3c2C1	1329	5
151358	predicted	4.31047583441734	2.96628365610717	inhibitor	molregno	151358	NC(=O)c1cccc2C3CCN(CC=C)C3CCc12	107	4
236417	predicted	4.5965	3.14654794019989	inhibitor	molregno	236417	CCC(=O)NCC1CCc2c1c3ccccc3n2C	1129	5
136571	predicted	4.33260734453678	3.27669507615832	inhibitor	molregno	136571	CCc1cc(NCc2ccccc2C)c(O)nc1C	244	2
552391	predicted	5.3625	3.91941426996451	inhibitor	molregno	552391	Cl.CN(C)C(=O)Oc1ccc2CCC(N(C)CC#C)c2c1	2196	4
552391	predicted	5.3625	3.91941426996451	inhibitor	molregno	552391	Cl.CN(C)C(=O)Oc1ccc2CCC(N(C)CC#C)c2c1	2196	4
547899	predicted	5.3625	3.48060121866085	inhibitor	molregno	547899	Cl.CN(C)C(=O)Oc1cccc2CCC(N(C)CC#C)c12	2196	2
547899	predicted	5.3625	3.48060121866085	inhibitor	molregno	547899	Cl.CN(C)C(=O)Oc1cccc2CCC(N(C)CC#C)c12	2196	2
1952205	predicted	4.9434267530914	2.40527307340261	inhibitor	molregno	1952205	CCc1cc(CC)c(c(CC)c1)c2cc(n[nH]2)C(=O)O	10773	5
835299	actual	4.76	2.00043451177402	inhibitor	molregno	835299	CC1CC(C)CN(C1)S(=O)(=O)c2cccc3cccnc23	6118	4
793161	predicted	4.39724374587512	2.29243711235886	inhibitor	molregno	793161	CCCCCCc1cc2C=C(C(=O)N)C(=N)Oc2cc1O	4736	18
817451	actual	6.808	2.00043451177402	inhibitor	molregno	817451	Cc1cc(c(C)s1)S(=O)(=O)N2CCN(CC2)c3ccccc3O	6177	8
1754063	predicted	4.33425	2.61988103709073	inhibitor	molregno	1754063	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCC#N	9776	2
37482	predicted	4.388	3.2808718773265	inhibitor	molregno	37482	Cc1cccc(Oc2cccc(NC[C@@H](N)CS)c2)c1	2285	3
28068	predicted	4.36853311964873	3.63590512372832	inhibitor	molregno	28068	CN(C)Cc1ccccc1Sc2ccc(C)cc2N	782	7
541784	predicted	4.38606710079692	4.96493483336581	inhibitor	molregno	541784	Cc1cc(NC2CCCC2)nc(Nc3ccccc3)n1	3900	4
836429	actual	7.467	2.00043451177402	inhibitor	molregno	836429	C1CCN(C1)c2nc3ccccc3nc2N4CCCC4	5419	13
500658	predicted	4.5117337453751	3.30452119014248	inhibitor	molregno	500658	C[C@H]1CN2C(=O)Nc3ccc(C(=O)N)c(CN1C=C(C)C)c23	1147	2
1699825	predicted	5.431	2.00043451177402	inhibitor	molregno	1699825	COc1ccc(\C=N\NC(=O)CCc2c(C)n[nH]c2C)cc1O	7003	3
754233	actual	3	5.2498774732166	enhancer	molregno	754233	CCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1	6418	3
732603	actual	3	8.99995656838041	enhancer	molregno	732603	COc1ccccc1NC(=O)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3	6027	3
478759	predicted	3.14201022600963	4.98880189669932	enhancer	molregno	478759	CCOCCOC(=O)c1c(N)n(nc1CC)c2ccc(cc2)[N+](=O)[O-]	3774	8
1992503	predicted	3.00575016740708	5.13057564418641	enhancer	molregno	1992503	OS(=O)(=O)ON1C2CC[C@H](N(C2)C1=O)C(=O)Nc3ccc4CNCCc4c3	422	3
1992449	predicted	3.00575016740708	5.13057564418641	enhancer	molregno	1992449	OS(=O)(=O)ON1[C@@H]2CC[C@H](N(C2)C1=O)C(=O)Nc3ccc4CNCCc4c3	422	3
751122	actual	5.846	2.00043451177402	inhibitor	molregno	751122	COc1ccc(cc1)C2=CSC3=NNC4(CCCCC4)NN23	5154	14
864360	actual	5.73	2.00043451177402	inhibitor	molregno	864360	Cc1ccc(cc1)C2=CSC3=NNC4(CCCCC4)NN23	5154	13
533945	predicted	4.36030692789029	2.93449479451112	inhibitor	molregno	533945	CCC(C)(CC)C(=O)n1ncc2c3c(N)nc(N)nc3ccc12	3943	6
733406	actual	3	5.06963592814139	enhancer	molregno	733406	CC1CCCC(C)N1C(=O)Cn2nnc(n2)c3ccc(cc3)[N+](=O)[O-]	6871	3
177596	predicted	3.02402691170667	5.36704909347608	enhancer	molregno	177596	CCNC(=O)[C@H]1O[C@H]([C@@H](OC(=O)C)C1OC(=O)C)n2cnc3c(N)ncnc23	97	2
1360761	predicted	3	5.47055298179836	enhancer	molregno	1360761	Nc1nc(nc2c1nnn2C[C@@H]3CCN(Cc4nccs4)C3)C5CC5	8613	4
240742	predicted	3.0950932094718	5.02224881464335	enhancer	molregno	240742	C[N+]12CCC(CC1)C(O)(C2)c3oc4ccccc4c3	1625	7
414267	predicted	4.55058952561201	2.12592579847757	inhibitor	drug	CADALENE	COc1cc(C)c2cc(O)c(C)cc2c1C(C)C	3134	3
457581	predicted	5.13720532420874	2.0422649406752	inhibitor	molregno	457581	Oc1ccc(c(O)c1)C23CC4CC(CC(C4)C2)C3	3429	3
917132	actual	5.38	2.00043451177402	inhibitor	molregno	917132	Oc1ccc(cc1O)C23CC4CC(CC(C4)C2)C3	3429	21
403172	predicted	4.58513690242736	3.05300159966585	inhibitor	molregno	403172	CCCCCCc1ccc(cc1)C(=O)\C=C/C(=O)O	3046	3
590045	predicted	4.52646529365335	3.06525213689317	inhibitor	molregno	590045	CCCCCCc1cc(O)c2C(=CC(=O)Oc2c1)C	4161	2
2082273	predicted	4.46900033481416	2.30270241458829	inhibitor	molregno	2082273	COc1c(O)cc2C(=O)O[C@H](C)Cc2c1CC=C(C)C	11562	4
456391	predicted	3.01725212887778	5.68826857948876	enhancer	molregno	456391	[K+].[K+].[K+].[K+].[O-]P(=O)([O-])C(CCCc1ccc(cc1)c2ccccc2)P(=O)([O-])[O-]	215	4
456391	predicted	3.01725212887778	5.68826857948876	enhancer	molregno	456391	[K+].[K+].[K+].[K+].[O-]P(=O)([O-])C(CCCc1ccc(cc1)c2ccccc2)P(=O)([O-])[O-]	215	4
141071	predicted	3.01686845905267	5.68826857948876	enhancer	molregno	141071	OP(=O)(O)C(CCCc1ccc(cc1)c2ccccc2)P(=O)(O)O	215	2
145241	predicted	4.779	2.97540065606997	inhibitor	molregno	145241	CC(C)(C)C1CSC(SC1)c2ccc(cc2)C#C	118	18
250695	predicted	4.37816114167076	2.65433526818079	inhibitor	molregno	250695	C\N=C(/S)\OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(NC4CCOC4)nc(Cl)nc23	67	4
352396	predicted	3.19218930423775	5.36086072516129	enhancer	molregno	352396	N\C(=N/C(=O)c1nc(Cl)c(N)nc1N)\NCCCCc2ccc(N)cc2	2696	3
412492	predicted	4.46545813137243	2.8899899853707	inhibitor	molregno	412492	OC(=O)CCCOc1ccc(Cl)cc1C2CCCCC2	3112	3
1744571	predicted	4.311	3.32329345276833	inhibitor	molregno	1744571	CC(CNC(=O)C(F)(F)F)c1ccc(cc1)N2CCCCC2	9652	2
2024574	predicted	4.5926146631799	3.24212783752566	inhibitor	molregno	2024574	CCOC[C@H]1C[C@H]2CSC(=N[C@]2(CO1)c3ccccc3F)N	11093	2
208773	predicted	4.30738626016252	2.89336420947114	inhibitor	molregno	208773	COC(=O)C1C2CCC(CC1c3ccc(N)c(I)c3)N2C	637	4
609368	predicted	4.34441311836994	2.95352952527713	inhibitor	molregno	609368	COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c3ccc(N)c(I)c3)N2C	637	2
609530	predicted	4.34441311836994	2.95352952527713	inhibitor	molregno	609530	COC(=O)C1C2CC[C@H](C[C@@H]1c3ccc(N)c(I)c3)N2C	637	2
170254	predicted	4.29909101796465	2.47330629330671	inhibitor	molregno	170254	CN1CCC(CC1)c2c[nH]c3ccc(NC(=O)C)cc23	1894	5
564434	predicted	3.17115934205271	5.36839014377601	enhancer	molregno	564434	COc1ccc2[nH]cc(C(=O)NCC3CCNCC3)c2c1	3872	2
965763	predicted	4.53348995246325	2.64559258022654	inhibitor	molregno	965763	CCOC(=O)C1CCN(CC1)c2nc(C)cc(C)c2C#N	5037	6
99181	predicted	3.29818826578054	4.98340878812903	enhancer	molregno	99181	OC(COc1cccc2ncccc12)CN3CCNCC3	1811	2
336382	predicted	4.35778209424607	4.08723831765483	inhibitor	molregno	336382	COc1ccc(C\C(=N\CCCn2ccnc2)\S)cc1OC	2589	2
1099440	actual	3	5.45425837176016	enhancer	molregno	1099440	Cc1ccccc1NC(=O)C(=O)NCCCN2CCCC2=O	7351	3
780590	actual	3	5.15806815492241	enhancer	molregno	780590	CC1CCCCC1NS(=O)(=O)c2cc3nc(O)c(O)nc3cc2C	6391	3
849950	actual	3	5.05217801166507	enhancer	molregno	849950	OC(=O)C1CCN(CC1)c2ccc(cc2[N+](=O)[O-])S(=O)(=O)N3CCOCC3	5802	4
878884	actual	7.014	2.00043451177402	inhibitor	molregno	878884	O=C(C1CCCCC1)N2CCN=C2SCc3cccnc3	5070	7
419831	predicted	4.93333579696821	3.13248150363679	inhibitor	molregno	419831	CCCCc1csc(NC(=S)NCCc2ccccc2)n1	832	2
1794504	predicted	4.53790739610867	3.0417726584215	inhibitor	molregno	1794504	COCCNc1nc(NCC2CC2)cc(n1)c3ccccn3	9958	2
1679938	actual	6.341	2.00043451177402	inhibitor	molregno	1679938	CCN(CC)c1ccc(\C=N\Nc2nc(C)cc(O)n2)cc1	5375	15
997819	predicted	3	5.03916915560001	enhancer	molregno	997819	CC1=Nc2cnc(nc2N(C[C@H]3CCCO3)C1=O)N4CCOCC4	5390	4
909222	actual	5.339	2.00043451177402	inhibitor	molregno	909222	CN(CC(=O)N1CCN(CC1)c2ccccc2)S(=O)(=O)c3c[nH]cn3	7062	6
792511	actual	3	5.15806815492241	enhancer	molregno	792511	COc1ccc(C)cc1NC(=O)C2CCCCC2C(=O)O	7057	3
1016487	predicted	4.30899323079356	3.55370877022518	inhibitor	molregno	1016487	COC(=O)c1ccc2c(c([nH]c2c1)C(C)(C)O)C(C)(C)O	6009	3
1114363	actual	3	5.17609125905568	enhancer	molregno	1114363	CCC1CCCCN1C(=O)COc2ccc3OCOc3c2	7389	2
568803	predicted	4.64777861844027	2.80347790705088	inhibitor	molregno	568803	COc1ccc(cc1)C2SC[C@H](N2C(=O)OC(C)(C)C)C(=O)O	3985	5
145246	predicted	4.33425	4.97772726284507	enhancer	molregno	145246	CC(C)(C)C1CSC(C)(SC1)c2ccc(cc2)C#N	118	17
1980885	predicted	4.79151585716294	2.37291326394387	inhibitor	molregno	1980885	C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc(cc2)S(=N)(=O)CCO)ncc1Br	11236	3
1980884	predicted	4.79151585716294	2.37291326394387	inhibitor	molregno	1980884	C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(cc2)S(=N)(=O)CCO)ncc1Br	11236	3
120100	predicted	3.24565647598264	5.12303827283854	enhancer	molregno	120100	CN(CCc1ccc(Cl)c(Cl)c1)C2CN3CCC2CC3	335	2
958318	actual	4.565	2.00043451177402	inhibitor	molregno	958318	Cc1ccc(cc1Cl)N2CCN(CC2)C(=O)N3CCCC3	6299	6
809141	actual	6.183	2.00043451177402	inhibitor	molregno	809141	Clc1ccc(cc1)N2CCN(CC(=O)N3CCCC3)CC2	6033	2
1746722	predicted	3	5.34238474809829	enhancer	molregno	1746722	Cl.C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@H](N(C1)S(=O)(=O)c2ccc(Cl)cc2)C(=O)NO	2808	2
183751	predicted	4.41225853517635	4.36127605000577	inhibitor	molregno	183751	CC(C)c1cc(ccc1F)[C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C	272	2
378962	predicted	3.15006487478218	5.27514475313446	enhancer	molregno	378962	[Br-].[Br-].C(CCC[n+]1ccccc1)CC[n+]2ccccc2	1401	6
792811	actual	5.255	2.00043451177402	inhibitor	molregno	792811	CC(=C)CC1Nc2ccccc2NC1CC(=C)C	4702	17
991902	actual	3	5.03476210625921	enhancer	molregno	991902	Cc1ccccc1OCCCCc2c(C)n[nH]c2C	444	17
39589	predicted	3.06111396491799	5.16324067371433	enhancer	molregno	39589	CC(C)NC(C)C(O)COc1ccccc1\C=C\C#N.OC(=O)C(=O)O	1476	4
18310	predicted	4.36321156403619	2.57427800493026	inhibitor	molregno	18310	CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c2nnc(O)s2	1367	4
156579	predicted	4.47937379444198	2.81272106197887	inhibitor	molregno	156579	CC(C)(C)c1cc(Sc2oc(S)nn2)cc(c1O)C(C)(C)C	2250	4
360008	predicted	4.67561583627239	3.24661890374705	inhibitor	molregno	360008	CC(C)(C)NC(=O)[C@H]1COC(=O)[C@H](Cc2ccccc2)N1	2761	2
359965	predicted	4.67561583627239	3.24661890374705	inhibitor	molregno	359965	CC(C)(C)NC(=O)[C@@H]1COC(=O)[C@H](Cc2ccccc2)N1	2761	2
980360	actual	6.129	2.00043451177402	inhibitor	molregno	980360	Cl.CCN(CC)c1ccc(CNCc2cccs2)cc1	5219	8
788064	predicted	5.64999189189189	2.91543676196642	inhibitor	molregno	788064	S=C(N1CCCCC1)c2ccc(cc2)N3CCCC3	6123	27
1462374	predicted	3	5.1249713441016	enhancer	molregno	1462374	CCOP(=O)(OCC)C(N\C(=C(\C#N)/C(=O)N)\SC)c1ccccc1	8880	2
819609	predicted	4.45693386434016	2.6034289935718	inhibitor	molregno	819609	Cc1cccc(NCc2nnc3CCCCCn23)c1C	6342	2
1107976	actual	5.87	2.00043451177402	inhibitor	molregno	1107976	Cc1ccc(NCc2nnc3CCCCCn23)c(C)c1	6342	2
880716	predicted	4.47395833333333	2.4641424540604	inhibitor	molregno	880716	Cc1cc(C)cc(NCc2nnc3CCCCCn23)c1	6342	3
526752	actual	3	5.14017870316504	enhancer	molregno	526752	CCCCNc1cc(C)nc(NCc2ccccc2)n1	3976	24
494429	predicted	3	4.98602677068032	enhancer	molregno	494429	CCCN1CCCCC1c2nc3c(cccc3[nH]2)C(=O)N	3377	2
968648	predicted	6.667	2.00043451177402	inhibitor	molregno	968648	CCN(CC)c1ccc(NC(=O)c2cnn(CC)c2)cc1	4999	15
194648	predicted	4.32129100976647	3.28438364587478	inhibitor	molregno	194648	CCCCOc1cc(Cc2cnc(N)nc2N)ccc1OC	368	2
49597	predicted	3.19684797677964	5.54749620240344	enhancer	molregno	49597	NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1	2219	4
49598	predicted	3.19684797677964	5.54749620240344	enhancer	molregno	49598	NS(=O)(=O)c1cccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)c1	2219	4
49075	predicted	3.19684797677964	5.54749620240344	enhancer	molregno	49075	NS(=O)(=O)c1ccccc1NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	2219	4
676276	predicted	4.35340862598641	3.70601222888637	inhibitor	molregno	676276	Br.Br.COc1ccc(CCNC(=N)SCCCc2c[nH]cn2)cc1	3825	3
131270	predicted	4.44246529365335	4.7118621937516	both	molregno	131270	CCc1nc(N)nc(N)c1c2ccc(N3CCOCC3)c(N)c2	1151	2
131281	predicted	4.34515150623051	3.06025471526749	inhibitor	molregno	131281	CCCCNc1ccc(cc1[N+](=O)[O-])c2c(N)nc(N)nc2CC	1128	3
926029	predicted	3.0189608289977	6.84511124237957	enhancer	molregno	926029	CCOC(=O)N1CCN(CC1)c2cc(N(C)CCO)c(c3nonc23)[N+](=O)[O-]	6275	8
1756082	predicted	3.057664588096	5.07328440113844	enhancer	molregno	1756082	CC[N+]12Cc3ccsc3[C@H]4[C@H](C[C@H]1CC[C@@H]24)C(=O)OC	587	2
801459	predicted	4.49003928268549	3.16885747861994	inhibitor	drug	HOMOSALATE	CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O	4986	14
994805	predicted	4.33425	3.12350516291693	inhibitor	molregno	994805	C[C@@H]1C[C@@H](CC(C)(C)C1)OC(=O)c2ccccc2O	4986	4
402516	predicted	5.7685	2.68575272321551	inhibitor	molregno	402516	OC(=O)c1c(O)cccc1CC2CCCCCCC2	3023	3
1302379	predicted	4.72520107719198	2.99832426477155	inhibitor	molregno	1302379	C\C\1=C/CCC(C)(O)C(O)C2CC(=O)C(=C)C2CC1=O	2083	8
141943	predicted	3.65350681733975	5.56962218343687	enhancer	molregno	141943	CC(C)(C)C1OOC2CCCC(OO1)(O2)c3ccccc3	509	3
23785	predicted	4.599412279659	2.39049127373797	inhibitor	molregno	23785	CCC(C)C(=O)c1c(O)cc(O)c(C(=O)C(C)CC)c1O	1305	2
23693	predicted	4.35375580367635	2.7448328700966	inhibitor	molregno	23693	CC(C)CC(=O)c1c(O)cc(O)c(C(=O)CC(C)C)c1O	1269	6
1287996	predicted	3.0260053302907	5.23904139056299	enhancer	molregno	1287996	CCCCCCCCSC1=C(Cl)C(=O)C(=C(OC)C1=O)OC	8288	2
1332816	predicted	4.60313137917741	3.31694335187115	inhibitor	molregno	1332816	CC1(C)C[C@H](O)C[C@](C)(CNc2cccc(n2)C(F)(F)F)C1	8474	3
343815	predicted	4.64008835410172	3.01735370408912	inhibitor	molregno	343815	Fc1c(NC2CC2)nc(nc1N3CCCCCC3)C4CC4	2645	6
195100	predicted	3.01173471753038	5.11770884873488	enhancer	molregno	195100	CCN(CC)CCNc1ccnc2cc(OC)ccc12	434	2
1611428	predicted	4.28271218487362	2.70665826941477	inhibitor	molregno	1611428	Cc1ccccc1N2CCN(CC2)C(=O)N3CCOCC3	9462	2
1686674	actual	5.341	2.00043451177402	inhibitor	molregno	1686674	COc1ccc(NCC(=O)N\N=C\C2CCCCC2)cc1	7322	2
857725	predicted	4.52765061579807	2.76101428824738	inhibitor	molregno	857725	Cl.CN1CCc2c(C1)sc(NC(=O)C3CCCCC3)c2C(=O)N	6555	4
766094	actual	3	5.86530142610254	enhancer	molregno	766094	COc1ccc(N=C(S)NCCCN2CCCC2=O)c(OC)c1	5744	9
990651	actual	3	5.01737409606942	enhancer	molregno	990651	CCOC(=O)N1CCN(CC1)C(=O)c2ccccc2N(C)S(=O)(=O)C	6339	2
195822	predicted	4.5763720479556	3.05693945390607	inhibitor	molregno	195822	CCCN(CCC)C1Cc2ccc3nc(N)sc3c2C1	1784	4
998608	actual	5.743	2.00043451177402	inhibitor	molregno	998608	CC1CN(C2CCCCC2)c3nc4N(C)C(=O)NC(=O)c4n3C1	7030	3
548969	predicted	3.01150033481416	5.0526177730254	enhancer	molregno	548969	Cl.CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc2ccc(cc2)[N+](=O)[O-]	422	2
545817	predicted	3.19684797677964	5.13543749775225	enhancer	molregno	545817	Cl.Cl.CN(C1CN=C(NC(=O)N)NC1=O)C(=O)CC(N)c2cccc(NC(=N)N)c2	138	2
256362	predicted	4.5865	2.41508826120581	inhibitor	molregno	256362	CC(=Cc1c(C)c(N)c(C)c2CC(C)(C)Oc12)C	1666	2
551777	predicted	3.00057196863201	5.00819577689126	enhancer	molregno	551777	Cl.CC(C)OC(=O)[C@]1(CC1CN(C)C)c2ccccc2	851	2
1488139	predicted	3.17546189468704	5.11432454426896	enhancer	molregno	1488139	CC(C)C(O)C1CCCN(Cc2ccccc2)C1=O	8974	2
226008	predicted	3.14064797377189	5.15112253770541	enhancer	molregno	226008	CN(CCc1ccc(Cl)c(Cl)c1)CC2CCCCN2C	335	2
237203	predicted	3.14064797377189	5.15112253770541	enhancer	molregno	237203	CN(CCCN1CCCC1)CCc2ccc(Cl)c(Cl)c2	419	2
226035	predicted	3.14064797377189	5.15112253770541	enhancer	molregno	226035	CCN1CCCC1CN(C)CCc2ccc(Cl)c(Cl)c2	335	2
283112	predicted	4.322125	2.94032831068012	inhibitor	molregno	283112	CC(C)CSC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl	2249	3
1140625	predicted	4.50609101796465	2.73232342134437	inhibitor	molregno	1140625	CCCN1[C@@H](C)[C@@](O)(OCC1(C)C)c2cccc(Cl)c2	7446	8
385512	predicted	3.11880927771128	5.00498088773068	enhancer	molregno	385512	CC1=C(\C=C\C(=O)C=C2NCCN2)C(C)(C)CCC1	2907	2
996247	actual	5.092	2.00043451177402	inhibitor	molregno	996247	CN(C)c1cccc(c1)C(=O)NC2CCCCCC2	5282	17
919773	predicted	4.59800400414797	2.937046246576	inhibitor	molregno	919773	CCCCOC(=O)Nc1ccc(cc1)N2CCCCC2	5321	21
1116441	actual	3	5.62973141792582	enhancer	molregno	1116441	Cl.O=C(NCCCN1CCOCC1)c2cc3CCCCc3s2	7418	4
1116441	actual	3	5.62973141792582	enhancer	molregno	1116441	Cl.O=C(NCCCN1CCOCC1)c2cc3CCCCc3s2	7418	4
1415875	actual	3	5.52476288915489	enhancer	molregno	1415875	COc1ccc(NC(=O)CN2CCCCCC2)cc1OC	4945	2
334457	predicted	4.50568475939398	4.29946663759056	inhibitor	molregno	334457	CCCCS(=O)(=O)NC(=O)Nc1sc2CCCCc2c1C(=O)OCC	2580	2
1270260	predicted	4.505	2.50239965858823	inhibitor	molregno	1270260	Cl.CC1(C)CCCN(CCCn2nnc3ccccc23)C1	7987	2
1826136	predicted	4.36682880093799	4.20573131593478	inhibitor	molregno	1826136	Br.[Br-].C[S+](CCCC(N)C#N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	67	2
1320115	actual	5.633	2.00043451177402	inhibitor	molregno	1320115	CCNc1nc(NCC)nc(N\N=C\c2ccc(cc2)N(C)C)n1	5595	15
1837864	predicted	4.46381878192023	3.25756688349642	inhibitor	molregno	1837864	CC(C)CCCC1(C)CCc2c(O)cccc2O1	10062	3
1488674	predicted	4.34376211156972	2.68471572024772	inhibitor	drug	NONYL 4-HYDROXYBENZOATE	CCCCCCCCCOC(=O)c1ccc(O)cc1	8296	7
402520	predicted	5.78882176455112	2.68575272321551	inhibitor	molregno	402520	CCCCCC(CC)Cc1cccc(O)c1C(=O)O	3023	3
1608537	predicted	4.52809567936646	2.00043451177402	inhibitor	molregno	1608537	CCCCCCCCCOc1cccc(O)c1C(=O)O	9423	2
827177	predicted	4.33425	3.67523678463464	inhibitor	molregno	827177	COC(C[C@@H]1O[C@H]1[C@@H](O)[C@@H](C)OCc2ccccc2)OC	4513	2
727140	predicted	4.33425	3.60335291108434	inhibitor	molregno	727140	COC(C[C@H]1O[C@H]1[C@@H](O)[C@H](C)OCc2ccccc2)OC	4513	4
1082936	predicted	4.33425	3.4928951607356	inhibitor	molregno	1082936	COC(C[C@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc2ccccc2)OC	4513	3
864067	predicted	4.33425	3.56214290088258	inhibitor	molregno	864067	COC(C[C@@H]1O[C@@H]1[C@H](O)[C@H](C)OCc2ccccc2)OC	4513	2
1023451	predicted	4.33425	3.47058063303366	inhibitor	molregno	1023451	COC(C[C@H]1O[C@H]1[C@H](O)[C@@H](C)OCc2ccccc2)OC	4513	4
1698937	actual	5.527	2.00043451177402	inhibitor	molregno	1698937	CCN(CC)c1ccc(\C=N\NC(=O)CC(C)C)cc1	5442	9
1345041	predicted	4.40421017414851	4.06654134560689	inhibitor	molregno	1345041	CC(=CCC\C(=C\CCc1cn(CCC(=O)O)nn1)\C)C	8533	2
175910	predicted	4.44683201953294	3.00825026569846	inhibitor	molregno	175910	CCCCCNC1=NCCN1OCc2ccc(OC)cc2	2251	8
176091	predicted	4.44683201953294	3.00825026569846	inhibitor	molregno	176091	CCCCCNC1=NCCN1OCc2cccc(OC)c2	2251	8
176703	predicted	4.44683201953294	3.00825026569846	inhibitor	molregno	176703	CCCCCNC1=NCCN1OCc2ccccc2OC	2251	8
1270264	predicted	4.28655927771128	2.9344116854601	inhibitor	molregno	1270264	Cl.CC1(C)CCCN(CCNc2nc3CCCC(=O)c3s2)C1	7988	3
741178	predicted	4.3225	2.72502459871872	inhibitor	molregno	741178	CCCn1c(C)nc2c(NC3CCCCC3)nc(C)nc12	6052	3
57831	predicted	3.01109701352803	5.05700781199063	enhancer	molregno	57831	CC1=CN(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)N(CCCCCCO)C1=O	612	3
196698	predicted	3.21966065625384	6.07908868100217	enhancer	molregno	196698	CCCCCCN1C(=O)N(C2OC(CO)[C@@H](O)[C@H]2O)c3nc(N)nc(O)c13	541	2
19000	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	19000	NC(=N)NCCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C1=O	139	2
809865	predicted	3.00990077314261	4.99077035521732	enhancer	molregno	809865	COc1ccccc1CCNC2CCCCCC2	6931	4
410780	predicted	3	5.21416892382243	enhancer	molregno	410780	OC12CC3CC(C1)CC(C3)(C2)C(=O)N4CCCCC4	3089	2
1413334	predicted	4.28712692878425	3.05002199671202	inhibitor	molregno	1413334	CCSC1OC(C(COC(=O)C)OC(=O)C)C(OC(=O)C)C1N=C(C)S	2316	2
256538	predicted	4.33425	3.29326853143909	inhibitor	molregno	256538	CCCCCCCCCCN1Sc2ccccc2[S+]1[O-]	1553	2
1316267	predicted	4.35108732173718	3.65426484918055	inhibitor	molregno	1316267	C[C@@H]1CC[C@H]2[C@H]1[C@H]3[C@@H](CC[C@]2(C)N=C=S)C3(C)C	3454	2
444583	predicted	5.68533732173718	3.04404025060154	inhibitor	molregno	444583	C[C@H]1CC[C@@]23[C@@H](C)CC[C@@H]([C@@H]2[C@@H]13)C(C)(C)N=C=S	3454	2
466655	predicted	4.35108732173718	3.90606931327747	inhibitor	molregno	466655	CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2CCC(=C[C@H]12)C	3323	2
1838376	predicted	4.35108732173718	3.95800872396043	inhibitor	molregno	1838376	CC(C)[C@H]1CC[C@@](C)(N=C=S)C2CCC(=CC12)C	3323	3
446240	predicted	4.35108732173718	4.14958555006137	inhibitor	molregno	446240	CC(C)[C@@H]1CC[C@@H](C)[C@]2(CCC(=C2)C)[C@@H]1N=C=S	3702	2
446242	predicted	4.35108732173718	4.09469631185218	inhibitor	molregno	446242	CC(=C)[C@H]1CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1	3454	2
446243	predicted	4.35108732173718	4.09469631185218	inhibitor	molregno	446243	CC(=C)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1	3454	2
446241	predicted	4.35108732173718	4.14958555006137	inhibitor	molregno	446241	C[C@H]1CCC[C@]2(C)CC[C@@H](C=C12)C(C)(C)N=C=S	3701	2
1949518	predicted	5.73339114515052	2.90093861106556	inhibitor	molregno	1949518	C[C@]12CCC[C@@](C1)(N=C=S)[C@@H]3CC(C)(C)[C@@H]3CC2	3454	3
342288	predicted	3.20371160036374	5.29346744742186	enhancer	molregno	342288	NC(=N)N[C@H]1C[C@@H](NC(=N)N)[C@H](O)C[C@@H]1OC(=O)Nc2ccccc2NC(=N)N	2633	2
1247273	actual	3	5.50060235056919	enhancer	molregno	1247273	CC(=CCN1CCN(Cc2cocc2)CC1CCO)C	7795	4
1962900	predicted	4.38053357275927	3.49559359641786	inhibitor	molregno	1962900	CN(C)C(CCOC(=O)N(C)C)COCc1ccccc1	10822	3
1006962	predicted	4.33425	3.67263680713218	inhibitor	molregno	1006962	CCN(CC)CCCNc1nc(C)cc(COC)c1C#N	5454	3
645697	predicted	3.19684797677964	5.23672304039555	enhancer	molregno	645697	CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)O)C(=N)N)C(=O)O)[C@H](O)[C@H](O)CO	247	3
779176	predicted	5.19118369300393	3.34189524911595	inhibitor	molregno	779176	CC(C)CN1CCCC2(CCN(CC2)C(=O)c3csnn3)C1	6228	4
859424	predicted	4.54706392161356	3.67119163643679	inhibitor	molregno	859424	CC(C)CN1CCC2(CC1)CCN(CC2)C(=O)c3csnn3	6228	5
1988620	predicted	3	5.27503308118049	enhancer	molregno	1988620	CC[C@H](Nc1nc(NC2CC2)c3ncn(C(C)C)c3n1)[C@@H](C)O	11280	3
245017	predicted	3.20371160036374	5.52540162803965	enhancer	molregno	245017	NC(=N)NCCCCC(=O)NCC(=O)N1CCN(CC(=O)O)C(=O)[C@@H]1CC(=O)O	1405	3
287543	predicted	3.19684797677964	5.54749620240344	enhancer	molregno	287543	Cn1ccc(n1)S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCCN=C(N)N)C2)C(=O)O	737	4
685715	predicted	4.33425	2.52208154719082	inhibitor	drug	THIOLACTOMYCIN 5	CC(CCC=C(C)C)CC[C@@]1(C)SC(=O)C(=C1O)C	4479	2
298430	predicted	4.33425	4.56295549071727	inhibitor	molregno	298430	CCCCCCCC[C@@]1(C)SC(=O)C=C1OCC=C	2327	2
298480	predicted	3.05943615443292	5.49720601502578	enhancer	molregno	298480	CCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)OCC	2327	3
1340692	predicted	4.45671519637942	3.75031502592562	inhibitor	molregno	1340692	[Na+].OS(=O)CCCCSSCc1ccccc1CSSCCCCS(=O)[O-]	8270	2
515573	predicted	3.03363205328068	5.68070085680854	enhancer	molregno	515573	CCO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O1)O4	639	2
302731	predicted	4.47068540705996	2.95543890095685	inhibitor	molregno	302731	CC1SC(=O)C(=C1OCCCCCCCCCCBr)C	2368	4
1961058	predicted	4.787	3.12368345464259	inhibitor	molregno	1961058	[Br-].CCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C	1071	3
896311	actual	3	5.2498774732166	enhancer	molregno	896311	COCCN(CCOC)C(=Nc1cc(ccc1C)S(=O)(=O)N(C)C)S	6510	2
147715	predicted	3.21209750278794	5.04718703631294	enhancer	molregno	147715	CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	5	2
90005	predicted	3.20371160036374	5.23672304039555	enhancer	molregno	90005	CC(=O)NCCO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](N=C(N)N)[C@H]1NC(=O)C)C(=O)O	247	2
456312	predicted	3.18753063169585	4.98974959874905	enhancer	molregno	456312	CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C)nc3c(N)ncnc23.OS(=O)(=O)O	67	2
320201	predicted	4.33425	2.76643473366716	inhibitor	molregno	320201	CCCSc1cc(OC)c(CC(CC)NC)cc1OC	2487	2
230350	predicted	3.08286721597619	5.18445095145251	enhancer	molregno	230350	CCOP(=O)(OCC)C(CC(C#N)c1cccs1)P(=O)(OCC)OCC	251	2
342708	predicted	3.19221529365335	5.26813335936199	enhancer	molregno	342708	NC(=N)N[C@H]1C[C@@H](NC(=N)N)[C@H](O)C[C@@H]1c2ccc(NC(=N)N)cc2NC(=N)N	2634	2
1267544	predicted	4.34193636217256	4.51145243499469	inhibitor	molregno	1267544	[I-].[I-].C[n+]1ccn(CCCCCCCCn2cc[n+](C)c2)c1	7962	2
1441658	predicted	3.03492226566742	5.18400307617889	enhancer	molregno	1441658	CC(C)(C)c1cc(NC(=O)CCCN2CCCCC2)[nH]n1	8829	2
213335	predicted	3.11833218694001	5.49094161490263	enhancer	molregno	213335	CCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1356	2
172447	predicted	3.20371160036374	5.322882922354	enhancer	molregno	172447	C[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O	650	2
1077217	predicted	3	5.23477630296577	enhancer	molregno	1077217	OC(=O)\C=C\C(=O)O.C(CN1CCCCC1)Cn2cc(CN3CCCCC3)nn2	7197	3
641758	predicted	3.39369595355928	5.34751336823477	enhancer	molregno	641758	CCCCS(=O)(=O)NC(CNC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O	139	4
1073636	predicted	3	5.15836391876651	enhancer	molregno	1073636	CN(C1CNC(=NC1=O)NC(=O)N)C(=O)C[C@@H](N)CC2CCN(CC2)C(=N)N	138	3
1546965	predicted	3.19684797677964	5.21356297456552	enhancer	molregno	1546965	NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)C(=O)O)C=O	650	2
2060511	predicted	4.35826544481062	3.15564411087198	inhibitor	molregno	2060511	CCCCCCCCCCOCCc1scnc1C	11390	3
139433	predicted	3.11833218694001	5.53042636408043	enhancer	molregno	139433	COC(=O)CCP(=O)(O)C(C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C	104	2
524246	predicted	3	6.42189938188723	enhancer	molregno	524246	Br.CCCN(C)CCc1cnc(s1)N2CCN(CCC)CC2	3434	2
431109	predicted	3.1787376085759	5.31297042744233	enhancer	drug	BIS(PIVALOYLOXYMETHYL)ESTER	CN(O)C(=O)COCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C	3266	2
1837102	predicted	3.46519030960191	5.2905663536125	enhancer	molregno	1837102	CC(C)(C)C(=O)OCOP(=O)(CCCN(O)C=O)OCOC(=O)C(C)(C)C	3266	3
1307417	predicted	4.33425	2.52088294376321	inhibitor	molregno	1307417	CSCCCS\C\1=C\CCCCCCCCCC1	8118	2
267918	predicted	4.38399250108401	3.24309937090828	inhibitor	molregno	267918	CC(C)CN(CCNC(=O)CN1CCCC1=O)CC(C)C	1236	2
508545	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	508545	N[C@@H](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	5	2
814966	predicted	4.386	2.00043451177402	inhibitor	molregno	814966	CN(C)P(=O)(N(C)C)C(=C(N1CCCCC1)N2CCCCC2)Cl	6149	10
38311	predicted	4.53109797677964	3.22703417747876	inhibitor	molregno	38311	CCCCCCCCCCCCN1CCCC(=O)N1	100	2
28405	predicted	3.18888937515515	5.13361075531223	enhancer	molregno	28405	O=P(N1CC1)(N2CC2)N3CCOCCOCCOCCOCCOCC3	1560	2
314747	predicted	4.57117326179993	2.53381835925654	inhibitor	drug	TETRADECYLTHIOACETIC ACID	CCCCCCCCCCCCCCSCC(=O)O	2448	28
154097	predicted	4.53235349039531	3.18059102515096	inhibitor	drug	HEXADECANESULFONYL FLUORIDE	CCCCCCCCCCCCCCCCS(=O)(=O)F	781	5
47265	predicted	4.75445825960742	3.43526840483682	inhibitor	drug	PALMITAMIDE	CCCCCCCCCCCCCCCC(=O)N	762	7
642534	predicted	3	5.23672304039555	enhancer	molregno	642534	C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCP(=O)(O)OCCCNCCCCN	1356	2
1017860	predicted	5.25796153846154	3.63381357584137	inhibitor	molregno	1017860	CCCCCCCCCCCCSCCOCCO	6233	7
69842	predicted	3.01143937264017	5.34751336823477	enhancer	molregno	69842	CC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC)P(=O)(O)O	733	2
1050088	predicted	4.43373500216801	3.26618144098284	inhibitor	molregno	1050088	CCCCCCCCCCCCC[S+](=N)([O-])CCC	1505	3
1705472	predicted	4.29616257708441	3.09945577980961	inhibitor	molregno	1705472	Cl.Cl.CCNC(=S)NCCCNCCCCNCCCNC(=S)NCC	4381	2
132370	predicted	5.53225	2.1641056877987	inhibitor	molregno	132370	Oc1c(Cl)cc(\C=C/2\C(=O)c3cccc(c3C2=O)[N+](=O)[O-])cc1Cl	316	2
1502723	predicted	3.03085571517285	5.00418440613339	enhancer	molregno	1502723	Clc1ccc2nc(Nc3nnc4sc(nn34)c5ccccc5Cl)sc2c1	9041	2
19281	predicted	3.37160602492206	5.49724206706831	enhancer	molregno	19281	FC(F)(F)C1(OC(=O)Nc2ccc(Cl)cc12)C#Cc3ccncc3	1112	2
19252	predicted	3.33943937264017	4.98584385787261	enhancer	molregno	19252	FC(F)(F)C1(OC(=O)Nc2ccc(Cl)cc12)C#Cc3cccnc3	1112	3
148496	predicted	3.42691971349275	7.53079451817972	enhancer	molregno	148496	OC(=O)c1ccn(c1)c2cc3c(cc2C(F)(F)F)nc(O)c4nc(nn34)C(=O)O	16	13
1283290	predicted	3.34098473880234	5.26621519792274	enhancer	molregno	1283290	COc1ccc(Br)c(c1)c2nnc3sc(nn23)c4cc(cc(c4)[N+](=O)[O-])[N+](=O)[O-]	5362	10
298716	predicted	4.32700614133055	2.39820546903467	inhibitor	molregno	298716	OC(=O)\C(=C\c1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O)\c3occc3	2332	8
263476	predicted	4.32178407036995	2.40527307340261	inhibitor	molregno	263476	Oc1c(Cl)cc(NC2=C(C(=O)NC2=O)c3ccc(Cl)cc3)cc1Cl	1853	2
2092346	predicted	4.36384864640797	2.64641439243111	inhibitor	molregno	2092346	OC(=O)c1ccc(NC(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1Cl	2742	2
1275307	predicted	4.35566092563463	3.40685210440251	inhibitor	molregno	1275307	[O-][N+](=O)c1ccc(cc1)c2nc3cc4cccnc4c(Cl)c3[nH]2	8014	6
1792347	predicted	5.35798142153911	2.24594127581105	inhibitor	molregno	1792347	FC1(F)Oc2cc3nc(NC(=O)c4cccc(c4)c5nnn[nH]5)[nH]c3cc2O1	9964	3
2081126	predicted	4.55006714551855	3.64981817589926	inhibitor	molregno	2081126	Fc1cc(F)cc(\C=C(/C#N)\c2ccc3OCOc3c2)c1	11515	27
131366	predicted	3.13553125167101	5.3976068247853	enhancer	molregno	131366	FC(F)(F)Oc1ccc(NC2=CC(=O)c3ncccc3C2=O)cc1	502	2
376069	predicted	3.06250066093003	5.26868009163433	enhancer	molregno	376069	COc1ccc2nc3C(=O)c4cnccc4C(=O)c3nc2c1	2866	6
1148444	predicted	4.54472097934733	2.54393190875257	inhibitor	molregno	1148444	Oc1ccc2c(c1)C(=O)c3c2c(O)nc4ccccc34	7492	2
218466	predicted	5.02517466420006	3.18860787637699	inhibitor	molregno	218466	OC(=O)c1cc(Br)ccc1\N=C\c2nc(oc2O)c3ccc(Cl)cc3	1104	2
1576484	predicted	3	5.89424749855289	enhancer	molregno	1576484	Brc1csc(c1)c2c([nH]c3NC=NC(=O)c23)C(=O)c4ccccc4	9313	3
785466	predicted	4.30013033548528	2.51987614951409	inhibitor	molregno	785466	Brc1ccc2NC(=O)\C(=C\3/SC(=S)N(NS(=O)(=O)c4ccccc4)C3=O)\c2c1	6142	19
1604762	predicted	4.35725066962833	2.99648216843878	inhibitor	molregno	1604762	FC(F)(F)c1ccc(cc1)c2cnn3C(=O)NC(=Nc23)SCC4=C(Cl)C(=O)NC(=O)N4	9398	2
1067903	predicted	4.62975085440225	3.35628040222228	inhibitor	molregno	1067903	OC(=O)C1=Cc2cc(Cl)cc(c2OC1C(F)(F)F)c3ccc(O)cc3	7149	4
943258	actual	3	8.99995656838041	enhancer	molregno	943258	ClC1=C(Nc2ccc3c[nH]nc3c2)C(=O)c4ccccc4C1=O	4406	52
1424800	predicted	4.28472031233871	3.79161499449076	inhibitor	molregno	1424800	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)OC2=COC(=CC2=O)CSc3ncccn3	8775	3
56996	predicted	4.96821529365335	3.51847302153904	inhibitor	molregno	56996	CN1C(=O)N=C2N(c3ccc(Cl)cc3)c4cc(ccc4N=C2C1=O)N=[N+]=[N-]	974	2
609909	predicted	4.39362133624762	3.84207593084759	inhibitor	molregno	609909	COc1ccc(C(=O)Nc2c(F)c[n+]([O-])cc2F)c3ccc(nc13)C(F)(F)F	1452	5
2051986	predicted	3.15800580367635	5.28684118415882	enhancer	molregno	2051986	Cl.Oc1ccc2oc(cc2c1)c3cc(I)c(O)c4ncccc34	2387	2
2051984	predicted	3.18454281639157	5.14372104615	enhancer	molregno	2051984	Oc1ccc2oc(cc2c1)c3cc(I)c(O)c4ncccc34	2387	3
407964	predicted	4.58155582804665	3.09380264672349	inhibitor	molregno	407964	OC(=O)c1ccc2nc(c3occc3)c(nc2c1)c4occc4	3078	40
811701	predicted	4.7215	2.39964631913124	inhibitor	molregno	811701	O=C1Nc2ccccc2/C/1=C(/C#N)\c3nc4ccccc4[nH]3	734	5
852707	actual	3	5.10473535052001	enhancer	molregno	852707	Oc1cc2c(coc2c3ccccc13)C(=O)c4occc4	5983	21
379225	predicted	4.62609584862281	3.08406359514839	inhibitor	molregno	379225	Oc1ccc2oc(cc2c1)C(=O)c3oc4ccc(O)cc4c3	2884	3
379226	predicted	4.75145647598265	3.30079824387495	inhibitor	molregno	379226	Oc1ccc2cc(oc2c1)C(=O)c3oc4cc(O)ccc4c3	2884	3
379227	predicted	4.75145647598265	3.30079824387495	inhibitor	molregno	379227	Oc1cccc2cc(oc12)C(=O)c3oc4c(O)cccc4c3	2884	3
629294	predicted	4.31802491753225	3.00647544474161	inhibitor	molregno	629294	BrCC1=NN(C(=O)C1)c2c3ccccc3nc4ccc(Br)cc24	4354	3
1580630	predicted	3.18560499681815	6.11601498712411	enhancer	molregno	1580630	Brc1cccc(c1)C2NC(=S)NC3=C2C(=O)Oc4ccccc34	9335	3
232098	predicted	3.01683732173718	5.05382288587004	enhancer	molregno	232098	[O-][S+](Cc1cc(Oc2ccc(Cl)c(Cl)c2)ccn1)c3nc4cscc4[nH]3	1932	3
1028987	actual	6.389	2.00043451177402	inhibitor	molregno	1028987	COc1cc(\C=C/2\C(=O)NN(C2=O)c3ccc(Cl)c(Cl)c3)cc(c1O)[N+](=O)[O-]	4883	26
609907	predicted	3.14562797026313	6.06874727111401	enhancer	molregno	609907	COc1ccc(C(=O)Nc2cc[n+]([O-])cc2Cl)c3ccc(nc13)C(F)(F)F	1452	5
2089098	predicted	6.14288503361006	3.12915235754712	inhibitor	molregno	2089098	Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3cccc(Cl)c3	11610	2
2089099	predicted	5.15238503361006	3.12915235754712	inhibitor	molregno	2089099	Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3ccc(Cl)cc3	11610	2
870101	predicted	3.02879411764706	5.80361929335697	enhancer	molregno	870101	Fc1cc(Cl)ccc1NC(=O)c2cccc3ccccc23	2964	11
218422	predicted	4.330039697422	2.32463517654892	inhibitor	molregno	218422	OC(=O)c1ccccc1\N=C\c2nc(oc2O)c3ccc(Cl)cc3	1104	2
389790	predicted	3.2357315057774	5.62303971078059	enhancer	molregno	389790	COc1ccc2OC(=O)Sc2c1C(=O)\C=C\c3ccc(Cl)cc3	2952	4
2089101	predicted	4.967	2.32777686382339	inhibitor	molregno	2089101	Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3cccc(F)c3	11610	2
2089102	predicted	4.967	2.32777686382339	inhibitor	molregno	2089102	Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3ccc(F)cc3	11610	2
2089100	predicted	4.967	2.32777686382339	inhibitor	molregno	2089100	Oc1c(cnc2c(F)cccc12)C(=O)N\N=C\c3ccccc3F	11610	2
798050	predicted	3.01370401851897	5.05724338846727	enhancer	molregno	798050	Oc1ccccc1c2cc(nc(n2)c3ccccc3)C(F)(F)F	5101	6
879610	actual	4.942	2.00043451177402	inhibitor	molregno	879610	Cc1nc(c(cc1c2nc(cs2)c3ccccc3)C(=O)O)C(F)(F)F	6870	2
310375	predicted	4.4695	2.40527307340261	inhibitor	molregno	310375	OC(=O)c1sc(cc1NS(=O)(=O)c2ccc(cn2)C(F)(F)F)c3ccccc3	2417	2
2018911	predicted	4.6435	3.52155468023099	inhibitor	molregno	2018911	Cc1[nH]nc2ccc(cc12)C3C4C(=O)OCC4=NC(=C3[N+]#[C-])C(F)(F)F	11080	2
767713	predicted	4.89466666666667	3.50633007818964	inhibitor	molregno	767713	O=C(\C(=C/[C-](C#N)C#N)\[n+]1ccccc1)c2ccccc2	6409	2
476501	predicted	4.29352090378089	3.84833426237435	inhibitor	molregno	476501	OC(=O)\C(=C\C(=O)c1cccc(NC(=O)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-])c1)\O	3418	2
119058	predicted	3.60160660819665	5.50019554007722	enhancer	molregno	119058	CC(=O)Nc1ccc2N3C(=O)c4ccccc4N=C3C(=O)c2c1	493	9
409165	predicted	4.32834964097573	3.1200580684364	inhibitor	molregno	409165	OC(=O)c1cc(ccc1NC(=O)c2cc3ccccc3[nH]2)C#N	1813	2
2092788	predicted	4.52152349738492	3.10044011457105	inhibitor	molregno	2092788	Oc1ccc2c(c1)nc(c3ccc(cc3)[N+](=O)[O-])c4cccn24	11647	2
337266	predicted	4.84952880900213	2.33724025488049	inhibitor	molregno	337266	O=C1N(NS(=O)(=O)c2ccccc2)C(=S)S/C/1=C\c3ccc(cc3)C#N	2600	3
702619	predicted	4.691	3.08478700632596	inhibitor	molregno	702619	CCOC(=O)c1c2C(=O)c3cnncc3C(=O)c2n4cccc(O)c14	4533	3
806183	actual	6.807	2.00043451177402	inhibitor	molregno	806183	COc1cc(\C=C/2\SC(=O)NC2=O)ccc1Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]	4976	16
906841	predicted	6.73360560010004	2.70717096363237	inhibitor	molregno	906841	COc1cc(\C=C\2/SC(=O)NC2=O)ccc1Oc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]	4976	27
8258	predicted	3.26617318871009	5.6815274633869	enhancer	molregno	8258	C=C1C(Oc2ccccc2C1=O)c3ccc(cc3)C#N	1636	3
1570479	predicted	3.02961943713547	5.13986819781773	enhancer	molregno	1570479	O=C1C(=COc2ccccc12)Cc3ccc(cc3)C#N	53	4
459928	predicted	3.48072865808235	6.40728798299499	enhancer	molregno	459928	COc1ccc2NC3=C(Sc2c1)C(=O)c4ccccc4C3=O	1841	3
2081141	predicted	5.18324910542437	3.5405752784418	inhibitor	molregno	2081141	N#C\C(=C/c1ccc2OCOc2c1)\c3ccc4OCOc4c3	11515	26
379231	predicted	4.70121136812978	3.21212186002474	inhibitor	molregno	379231	Oc1ccc2oc(cc2c1)C(=O)c3cc4cc(O)ccc4[nH]3	2207	3
808131	actual	3	8.99995656838041	enhancer	molregno	808131	COc1ccc(N\C(=C(\C(=C(Cl)Cl)Cl)/[N+](=O)[O-])\n2nnc3ccccc23)cc1	4710	14
418329	predicted	3.06718799086573	5.08908056053366	enhancer	molregno	418329	Clc1ccc(cc1)n2ncc3CC(=O)Nc4ccccc4c23	2941	23
571184	predicted	4.43009941235771	2.61687685967724	inhibitor	molregno	571184	Oc1cccc(NCC2=Nc3c(sc4ccc(Cl)cc34)C(=O)N2)c1	4019	3
197657	predicted	4.81335336818921	2.83193655630088	inhibitor	molregno	197657	Clc1cccc(Nc2[nH]cnc3nnc(c4ccccc4)c23)c1	2094	9
542795	predicted	3.45040325427699	5.10246790208632	enhancer	molregno	542795	CCn1c(Sc2ccc(c(c2)C#N)[N+](=O)[O-])nnc1c3cccc(Cl)c3	3974	2
614974	predicted	4.74244982580681	2.36707037716072	inhibitor	molregno	614974	Cc1cc2OC(=O)C=C(CN=[N+]=[N-])c2cc1S(=O)(=O)Nc3ccc(Cl)cc3[N+](=O)[O-]	2051	8
1587655	predicted	3.565	5.6834027770876	enhancer	molregno	1587655	Oc1c(ccc2ccccc12)C(=O)Nc3cccc(Cl)c3	1762	2
915564	actual	3	5.28806501849961	enhancer	molregno	915564	Clc1ccccc1NC(=O)Oc2ccc3ccccc3c2	5587	3
1538152	predicted	4.69559346353494	2.62814299393241	inhibitor	molregno	1538152	OC(c1cccc(Cl)c1)c2nc(cs2)c3cccc(c3)C(=O)O	8714	2
89776	predicted	4.44310253209451	3.31787146068837	inhibitor	molregno	89776	OC(c1ccccc1Cl)c2nc(cc3cc(O)c(O)cc23)C(=O)O	2105	2
90105	predicted	5.104	3.46656096109848	inhibitor	molregno	90105	OC(=O)c1cc(Cc2ccc(O)c(O)c2)c3cc(O)c(Cl)cc3n1	2104	2
106364	predicted	3.729	7.74876770556487	enhancer	molregno	106364	FC(F)(F)c1cccc(c1)c2nc3cccc4C(=O)NCCn2c34	1263	2
2023591	predicted	4.28094121073631	2.28094247747116	inhibitor	molregno	2023591	FC(F)(F)CNC(=O)Nc1cncc(c1)c2cnc3cc(ccn23)c4nncs4	10898	3
1477393	predicted	3.0853646631799	4.99897725149651	enhancer	molregno	1477393	Cn1nc(c2C(=O)N(N=Nc12)c3cc4N(CC=C)C(=O)COc4cc3F)C(F)(F)F	8917	4
1106979	predicted	3.02645369805434	5.12576660983662	enhancer	molregno	1106979	COc1ccc(cc1)c2n[nH]c3c2cnc4ccc(F)cc34	7397	2
2089111	predicted	5.104	2.54393190875257	inhibitor	molregno	2089111	Oc1cccc(\C=N\NC(=O)c2cnc3c(F)cccc3c2O)c1O	11610	2
2089108	predicted	5.104	2.00043451177402	inhibitor	molregno	2089108	Oc1ccc(\C=N\NC(=O)c2cnc3c(F)cccc3c2O)c(O)c1	11610	2
1683938	actual	5.725	2.00043451177402	inhibitor	molregno	1683938	[O-][N+](=O)c1ccccc1\C=C\C=N\n2c(S)nnc2c3ccccc3F	753	18
1469680	predicted	3.11408926983284	6.03376155560808	enhancer	molregno	1469680	Fc1ccccc1NC(=O)c2ccc3ccccc3c2	3049	2
826270	actual	3	8.99995656838041	enhancer	molregno	826270	Fc1cccc(c1)C(=O)Nc2ccc3ccccc3c2	2046	15
643977	predicted	5.48442464347437	2.4719791313325	inhibitor	molregno	643977	OC(=O)C\C(=C/c1cccc(F)c1)\c2nc3ccccc3s2	3659	2
599226	predicted	5.0184821050764	2.28140838982538	inhibitor	molregno	599226	OC(=O)Cc1sc(nc1c2ccccc2)c3ccc(F)cc3	4210	2
648026	predicted	3.318	5.1259011738255	enhancer	molregno	648026	CN1C(=O)c2ccccc2c3ccc4cccnc4c13	4431	5
2092774	predicted	4.53066841814951	3.73670453554065	inhibitor	molregno	2092774	Oc1ccc(cc1)c2nc3ccccc3n4cccc24	11647	2
2010844	predicted	4.6294829612694	2.88998998537071	inhibitor	molregno	2010844	Cc1cc(C(=O)O)c2nc(C#Cc3ccccc3)[nH]c2c1	11130	2
604573	predicted	3.18753063169585	4.98109523325718	enhancer	molregno	604573	O=C1Nc2ccc(cc2/C/1=C/c3ccc[nH]3)c4occc4	2114	2
2079931	predicted	4.4575	2.97415927429553	inhibitor	molregno	2079931	O\N=C/1\C(=C/2\C(=O)Nc3ccccc23)\Cc4ccccc14	734	5
347770	predicted	4.4035178915717	2.57796972005712	inhibitor	molregno	347770	Oc1ccc2[nH]c(cc2c1)C(=O)c3cc4cc(O)ccc4[nH]3	2207	236
765830	actual	3	5.17609125905568	enhancer	molregno	765830	CC(=O)c1c(O)nc2ccc(cc2c1c3ccccc3)[N+](=O)[O-]	7417	6
788029	actual	3	8.99995656838041	enhancer	molregno	788029	Oc1ccc(NC(=O)\C(=C/c2ccc3OCOc3c2)\C#N)cc1	653	13
262951	predicted	4.35075067202176	2.75348954334504	inhibitor	molregno	262951	OC(=O)c1cccc(NC2=C(C(=O)NC2=O)c3ccccc3)c1	1853	2
841987	actual	6.348	2.00043451177402	inhibitor	molregno	841987	O=C1NC(=O)\C(=C/C=C/c2occc2)\C(=O)N1c3ccccc3	4640	34
304679	predicted	4.30833201953293	2.82406048519635	inhibitor	molregno	304679	OC(=O)c1csc(NC(=O)c2ccc(Oc3ccccc3)cc2)n1	2377	2
1289691	predicted	3.14324240473972	5.53953459067005	enhancer	molregno	1289691	OC(=O)Cc1ccc(Oc2nc3ccccc3nc2C(=O)O)cc1	8206	4
89613	predicted	4.76510602492206	3.29563685094496	inhibitor	molregno	89613	Nc1cc2cc(nc(C(=O)c3ccc(O)c(O)c3)c2cc1O)C(=O)O	2076	2
131739	predicted	4.28538918650148	3.02922938314382	inhibitor	molregno	131739	OC(=O)c1ccc2ccc(nc2c1O)C(=O)Nc3ccc(O)c(O)c3	2255	3
136337	predicted	6.03805702364866	3.87367107174357	inhibitor	molregno	136337	O=C1N2CCSC2(c3cccc(c3)C#N)c4ccccc14	1119	2
757770	actual	3	5.86530142610254	enhancer	molregno	757770	[O-][N+](=O)c1ccc(cc1)C(=O)N(c2ccccn2)c3ccccn3	7810	2
845412	predicted	4.57502688367799	4.87413835418529	both	molregno	845412	CS(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3oc(cc3)c4ccccc4)\C(=N)N12	4705	8
843976	actual	5.084	2.00043451177402	inhibitor	molregno	843976	Sc1nnc(c2cccc3ccccc23)n1c4cccnc4	5395	5
1282960	predicted	3.16079247314309	5.39380888679465	enhancer	molregno	1282960	[O-][n+]1onc2ccc(\C=N\NC(=O)c3cnn(c3)c4ccccc4)cc12	8065	5
910243	actual	3	5.17609125905568	enhancer	molregno	910243	COC1=C(C(=O)c2ccccc2C1=O)c3ccccc3	5564	23
1322962	predicted	3.41985812244786	5.01344870845006	enhancer	molregno	1322962	Cc1oc2c3ccc(O)cc3c(O)cc2c4cccc14	8231	2
1612350	predicted	4.54897306903282	3.85433555916196	inhibitor	molregno	1612350	Oc1cc(C(=O)c2ccccc2)c(O)c3ccccc13	1986	5
430202	predicted	4.31249380533256	2.00043451177402	inhibitor	molregno	430202	OC(=O)c1cccc(c1)c2ccc3cc(O)ccc3c2	3285	2
1788405	predicted	4.43865739610867	2.60647393469139	inhibitor	molregno	1788405	OC(=O)c1ccc(cc1O)c2ccc3cc(O)ccc3c2	1632	4
1788409	predicted	4.45009676874883	3.03667690650967	inhibitor	molregno	1788409	OC(=O)c1cc(ccc1O)c2ccc3cc(O)ccc3c2	1632	4
1074036	predicted	3	5.09042948641006	enhancer	molregno	1074036	Fc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)c2c1	7171	6
912999	predicted	6.315	2.00043451177402	inhibitor	molregno	912999	COc1cc(\C=C/2\C(=O)NN(C2=O)c3ccccc3)cc(Br)c1O	4883	15
393708	predicted	3.22639469684891	4.99025576526075	enhancer	molregno	393708	COc1ccc(Cn2c(CC(F)(F)F)nc3cc(Cl)c(Cl)cc23)cc1	2984	2
902276	actual	3	5.30756086282294	enhancer	molregno	902276	Clc1ccccc1OP(=O)(Nc2cccnc2)Oc3ccccc3Cl	5849	7
216911	predicted	3.09124692350255	5.83129925880329	enhancer	molregno	216911	OC(=O)C1=C[C@H](NC(=O)Nc2ccccc2)c3c(Cl)cc(Cl)cc3N1	767	8
1518056	predicted	4.3708494123577	2.90551094313043	inhibitor	molregno	1518056	CCc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c([nH]c2c1)C(=O)O	9085	2
1518054	predicted	4.3708494123577	2.90551094313043	inhibitor	molregno	1518054	CCc1ccc2c(Sc3ccc(Cl)c(Cl)c3)c([nH]c2c1)C(=O)O	9085	2
953806	actual	3	4.98262590393058	enhancer	molregno	953806	[O-][N+](=O)c1cc(ccc1NCCCNC(=O)c2cc(F)c(F)cc2Cl)C(F)(F)F	5633	15
1779127	predicted	3.56340430761462	5.21346338823274	enhancer	molregno	1779127	CCOC(=O)c1sc2ccccc2c1N=NNc3ccc(F)c(Cl)c3	6148	2
377144	predicted	3.1416195349215	5.0492448302712	enhancer	molregno	377144	CC(=O)c1cc(F)c(Cl)cc1OCC(=O)Nc2ccccc2C(=O)O	2875	2
1148142	predicted	4.37402449092278	4.3013268597094	inhibitor	molregno	1148142	Oc1ccc2cccc(NC(=O)Nc3ccccc3Cl)c2c1	83	2
1307685	actual	6.861	2.00043451177402	inhibitor	molregno	1307685	C\C(=N/Nc1ccc(Cl)c(c1)C(=O)O)\c2oc3ccccc3c2	5985	13
893935	actual	3	5.28806501849961	enhancer	molregno	893935	Clc1ccccc1CSCC(=O)NN2C(=O)c3ccccc3C2=O	6530	9
971958	actual	6.306	2.00043451177402	inhibitor	molregno	971958	Cc1oc(\C=C\2/C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)cc1	4046	19
1034632	actual	3	5.01737409606942	enhancer	molregno	1034632	[O-][N+](=O)c1oc(cc1)C(=O)N(Cc2oc(nn2)c3ccccc3Cl)C4CC4	6073	8
1604747	predicted	4.33425	2.00043451177402	inhibitor	molregno	1604747	Cc1ccc(cc1)c2cc3N=C(NC(=O)n3n2)SCC4=C(Cl)C(=O)NC(=O)N4	9398	2
1612488	predicted	4.40319676992369	2.70212188224676	inhibitor	molregno	1612488	Cc1nc(sc1C(=O)NCc2ccc(F)c(F)c2)N3C=CC(=CC3=O)O	9461	5
578582	predicted	3.16312815077426	5.09399182568721	enhancer	molregno	578582	COc1ccc(cc1)S(=O)(=O)n2nc(OC(=O)c3cc(F)ccc3F)cc2N	4090	2
725033	actual	3	5.23113882538659	enhancer	molregno	725033	Cc1nn(C)cc1NC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4occc4	6284	4
130900	predicted	3.00285984316004	4.98109523325718	enhancer	molregno	130900	CCc1cc(c2ccc[nH]2)c3C(=O)Nc4ccc(F)c1c34	907	2
771746	actual	5.39	2.00043451177402	inhibitor	molregno	771746	Oc1cc2ccccc2cc1C(=O)NNS(=O)(=O)c3ccc(F)cc3	6908	6
850521	actual	3	5.54967192186827	enhancer	molregno	850521	Cc1nc2c3cc(F)ccc3n(Cc4ccccc4)c2s1	5681	13
953585	actual	3	5.10473535052001	enhancer	molregno	953585	Fc1ccc(NC(=Nc2cccc3ccccc23)S)cc1	5530	10
1573007	predicted	4.44987912273694	2.96140531738145	inhibitor	molregno	1573007	Fc1ccc(COc2cccc(c2)C(=O)CC(=O)c3nnn[nH]3)cc1	9293	2
1987691	predicted	3.03367464347436	5.00606752669424	enhancer	molregno	1987691	Fc1ccc(cc1)c2n[nH]c3cc(NC(=O)NCc4occn4)ncc23	11152	2
1265361	predicted	3	4.99322951845739	enhancer	molregno	1265361	COc1ccc(cc1F)c2ccc3c(O)cccc3c2	971	3
2035709	predicted	4.28235388259599	4.17924729913326	inhibitor	molregno	2035709	Ic1cccc2C3=CC(=NCC(=O)N3CCc12)c4cocc4	11244	3
565562	predicted	3.04250704924489	6.45329055358033	enhancer	molregno	565562	Cc1ccc(cc1)c2cc3NC(=O)c4ccccc4n3n2	3867	2
429452	predicted	3.18696626462916	5.11831802963792	enhancer	molregno	429452	O=C1Cc2c(c3ncccc3N1)n4CCc5cccc2c45	3286	5
418327	predicted	3.0481764835386	5.30944946234609	enhancer	molregno	418327	O=C1Cc2cnn(c3ccccc3)c2c4ccccc4N1	2941	24
387824	predicted	3.93149960307764	5.03199162405487	enhancer	molregno	387824	O=C1Nc2ccccc2c3cn(Cc4ccccc4)nc13	2941	3
435133	predicted	4.35125066962833	2.99504368366045	inhibitor	molregno	435133	OC(=O)c1ccc(cc1)c2ccnc(Nc3ccccc3)n2	3244	2
108909	predicted	4.94778865754207	3.2526599731204	inhibitor	molregno	108909	OC(=O)Cc1nn(Cc2nc3ccccc3s2)c4ccccc14	194	3
846069	predicted	6.274	2.00043451177402	inhibitor	molregno	846069	CN1N(C(=O)\C(=C/c2cccc(c2)[N+](=O)[O-])\C1=O)c3ccccc3	5788	21
1003967	actual	3	5.06963592814139	enhancer	molregno	1003967	[O-][N+](=O)c1oc(cc1)C(=O)Nc2ccc(Cc3ccncc3)cc2	2437	13
980174	actual	3	5.47712125471966	enhancer	molregno	980174	[O-][N+](=O)c1ccccc1c2oc(cc2)C(=O)NCc3cccnc3	5133	3
892108	actual	3	5.06963592814139	enhancer	molregno	892108	[O-][N+](=O)c1cccc2C(=O)N(CC(=O)NCc3ccccc3)C(=O)c12	6972	4
1736044	predicted	4.63984742648915	2.88057563198855	inhibitor	molregno	1736044	NS(=O)(=O)c1cccc(NC(=S)NC(=O)C2=Cc3ccccc3OC2=O)c1	3649	2
1736045	predicted	4.63984742648915	2.70025561599324	inhibitor	molregno	1736045	NS(=O)(=O)c1ccc(NC(=S)NC(=O)C2=Cc3ccccc3OC2=O)cc1	3649	2
864713	actual	3	8.99995656838041	enhancer	molregno	864713	O=C(Nc1nc(cs1)c2ccncc2)\C=C\c3ccccc3	5040	14
1685566	predicted	3.16312815077426	6.05213305794074	enhancer	molregno	1685566	Oc1ccc2ccccc2c1\C=N\Cc3cn4ccsc4n3	5134	18
945374	predicted	3.04958012061695	5.95452936070294	enhancer	molregno	945374	N#Cc1cccc(c1)c2nccc(NCc3cccnc3)n2	5209	10
987381	predicted	3.03892135362528	6.5102888449871	enhancer	molregno	987381	N#Cc1cccc(c1)c2cc(NCc3cccnc3)ncn2	5209	7
1832588	predicted	3.22381616237	5.22429257874563	enhancer	molregno	1832588	Oc1cccc(Nc2ncc(C#N)c(Nc3cccc(O)c3)n2)c1	10016	2
1026676	actual	3	5.52476288915489	enhancer	molregno	1026676	[O-][N+](=O)c1nnn(n1)[C@@H]2[C@H](CC(=CC2=O)c3cccs3)c4ccccc4	5094	24
965028	actual	3	5	enhancer	molregno	965028	Cc1cc(NC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])n(n1)c3ccccc3	3867	6
1500979	predicted	3.30169349280201	5.01517937587052	enhancer	molregno	1500979	COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4c(cccc4s3)[N+](=O)[O-]	9032	4
1307957	predicted	4.9135	2.79169819808347	inhibitor	molregno	1307957	OC(=O)c1ccccc1Nc2ncnc(Nc3ccc4cn[nH]c4c3)n2	6150	27
685228	predicted	4.3138125	3.91775870136565	inhibitor	molregno	685228	NC(=O)C1=CC2c3ccccc3C1c4ccccc24	4472	2
1431452	predicted	4.863	2.93972990007756	inhibitor	molregno	1431452	OC(=O)c1ccc(Nc2cccc3ccccc23)cc1	1588	2
973246	actual	5.825	2.00043451177402	inhibitor	molregno	973246	OC(=O)c1cc2ccccc2cc1Nc3ccccc3	450	8
1413962	predicted	3.06821770352998	5.02903729410438	enhancer	molregno	1413962	CN1C=C(C(=O)c2ccccc12)c3ccccc3C(=O)O	8720	2
2081127	predicted	4.46384579439252	2.93568756158832	inhibitor	molregno	2081127	COc1ccc(\C=C(/C#N)\c2ccc3OCOc3c2)cc1	11515	27
2081119	predicted	4.4575	2.82668274687184	inhibitor	molregno	2081119	COc1ccc(cc1)\C(=C\c2ccc3OCOc3c2)\C#N	11515	26
376589	predicted	3.06908333333333	5.41745173892843	enhancer	drug	CEPHARANONE B	COc1cc2C(=O)Nc3cc4ccccc4c(c1OC)c23	2872	4
1431359	predicted	5.48841860122545	2.2768338958566	inhibitor	molregno	1431359	OC(=O)c1ccccc1Nc2c(O)ccc3ccccc23	450	2
735196	actual	3	8.99995656838041	enhancer	molregno	735196	OC(c1ccc2OCOc2c1)c3nccc4ccccc34	6863	4
745139	predicted	4.32057172514617	2.96778562109461	inhibitor	molregno	745139	COc1ccc(cc1)c2csc(n2)c3ccc(cc3)C(=O)O	786	10
1177891	predicted	4.8883155400111	2.49806576350446	inhibitor	molregno	1177891	OC(=O)CSc1oc2cc(\C=C\c3ccccc3)ccc2n1	7636	2
1791737	predicted	4.45809270725055	3.44099853748062	inhibitor	molregno	1791737	Oc1ccc(O)c(c1)C(=O)\C=C\c2c[nH]c3ccc(O)cc23	9988	2
240163	predicted	4.42987078000255	2.75238474795797	inhibitor	molregno	240163	Oc1cccc(NC(=O)c2cc3cccc(O)c3cc2O)c1	1762	2
2054113	predicted	4.60803076923077	2.82821591463541	inhibitor	molregno	2054113	O\N=C(/COC1=Cc2ccccc2OC1=O)\c3ccccc3	11361	2
497024	predicted	4.47529930853737	2.99296305875508	inhibitor	molregno	497024	Cc1cc(C)c2OC=C(\C=C/3\SC(=O)N(CC(=O)O)C3=O)C(=O)c2c1	3770	3
1031119	actual	3	8.99995656838041	enhancer	molregno	1031119	O=C1CC(c2cccs2)c3ccc4ccccc4c3N1	6876	10
377	predicted	4.54022718523608	2.08227009978636	inhibitor	molregno	377	CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc3ncc(Br)nc3C#N	850	2
617186	predicted	4.6755700580495	3.21382590675274	inhibitor	molregno	617186	Cc1noc(Cc2nc3c4cc(Br)ccc4n5cnc(C)c5Cn3n2)n1	4071	7
777399	actual	3	5.50060235056919	enhancer	molregno	777399	Oc1ccc2ccccc2c1CNc3ccc(Br)cc3	4775	15
1225425	predicted	4.60993877825121	2.47653369180207	inhibitor	molregno	1225425	Cc1ccc(cc1F)C(O)c2nc(c[nH]2)c3ccc(Cl)cc3	7864	4
1208184	predicted	5.16267311191682	2.86575080294412	inhibitor	molregno	1208184	Cc1ccc(cc1)c2c[nH]c(n2)C(O)c3cc(F)cc(Cl)c3	7864	4
1409234	predicted	4.66254166666667	2.64539543862818	inhibitor	molregno	1409234	Cc1cc(Cl)ccc1C(O)c2nc(c[nH]2)c3cccc(F)c3	7864	3
1406292	predicted	4.59867439227088	2.43007237442229	inhibitor	molregno	1406292	Cc1cc(ccc1F)C(O)c2nc(c[nH]2)c3ccccc3Cl	7864	2
1212228	predicted	4.66686626151392	2.87683643270914	inhibitor	molregno	1212228	Cc1cc(Cl)ccc1C(O)c2nc(c[nH]2)c3ccc(F)cc3	7864	3
1411132	predicted	4.81189918969451	4.17357743841649	inhibitor	molregno	1411132	Cc1cc(F)ccc1C(O)c2nc(c[nH]2)c3ccc(Cl)cc3	7864	3
1489634	predicted	3.09376531584793	6.07186230779643	enhancer	molregno	1489634	C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c3oc(SCC(=O)N)nn3	8964	4
155366	predicted	3.42786348237649	5.16995167280605	enhancer	molregno	155366	OCc1cc(NC=O)cc(Nc2ccnc3cc(Cl)ccc23)c1	1993	2
1087813	actual	5.009	2.00043451177402	inhibitor	molregno	1087813	Clc1cccc(CNC(=O)c2ccc(NC(=O)CC#N)cc2)c1	4854	2
876070	predicted	4.71410331262395	2.5879511720503	inhibitor	molregno	876070	Cn1cccc1\C=C\2/C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O	4046	17
694793	predicted	3.49391027133615	5.07718702516671	enhancer	molregno	694793	NS(=O)(=O)c1cc(ccc1Cl)C(=O)CSc2nc3cc4OCCOc4cc3[nH]2	4591	5
337995	predicted	5.34575	2.6060591321283	inhibitor	molregno	337995	Clc1ccc(NC(=O)c2scnc2CCc3ccncc3)cc1	2601	3
1471651	predicted	3	5.06984075392701	enhancer	molregno	1471651	Cc1ccc2cc(C3CC(=NN3)c4ccsc4)c(Cl)nc2c1	8905	2
1604809	predicted	4.33310772039961	3.44130060148965	inhibitor	molregno	1604809	OC(=O)C(=O)CC(=O)\C=C\c1cccn1Cc2cccc(Cl)c2	9366	5
394003	predicted	4.50244247888943	2.86642453412668	inhibitor	molregno	394003	COc1cc(\C=C(/C(=O)O)\c2ccc(Cl)cc2)c(cc1OC)[N+](=O)[O-]	2986	2
778454	predicted	4.38389	2.86696071223857	inhibitor	molregno	778454	Cn1c(NCc2ccc(F)cc2F)ncc1c3ccc(F)cc3	5529	10
2083066	predicted	4.37463053940562	3.20781956807254	inhibitor	molregno	2083066	FC(F)(F)CNC(=O)c1ccc(NC(=O)\C=C\c2cccnc2)cc1	11554	2
108178	predicted	3.03330334727519	5.03633030065111	enhancer	molregno	108178	CC1=C(C)C(=O)N(Cc2nc3cc(ccc3s2)C(F)(F)F)N=C1CC(=O)O	228	3
1624204	predicted	3	6.63255733049725	enhancer	molregno	1624204	Nc1c(sc2nc(cc(c12)C(F)(F)F)c3cnccn3)C(=O)N4CCOCC4	9501	3
150199	predicted	3.0279840696594	5.24124236537292	enhancer	molregno	150199	Oc1ccc(cc1)[C@@H]2N(CCc3cc(O)ccc23)C(=O)C(F)(F)F	1925	3
150198	predicted	3.0279840696594	5.24124236537292	enhancer	molregno	150198	Oc1ccc(cc1)[C@H]2N(CCc3cc(O)ccc23)C(=O)C(F)(F)F	1925	3
342141	predicted	3.02525598260577	5.18148088357893	enhancer	molregno	342141	CC(=O)N1Cc2ccccc2CSc3ccc(cc13)C(F)(F)F	2630	2
1491144	predicted	3	6.4301267379852	enhancer	molregno	1491144	COc1ccc(cc1)C(=O)C(NNc2ccc(F)cc2)C(=O)C(F)(F)F	8986	2
1644	predicted	3.00460013392567	5.06867526423541	enhancer	molregno	1644	Fc1ccc2CCCc3[nH]c(nc3c2c1)c4ccncc4	1889	2
918433	actual	6.306	2.00043451177402	inhibitor	molregno	918433	Fc1ccc2nc(NC(=O)CN3C(=O)C4CC=CCC4C3=O)sc2c1	6517	6
529362	predicted	3.18380310910103	5.12030644036953	enhancer	molregno	529362	Nc1nc(N)c2c(ccc3c2ccn3Cc4ccc(F)cc4)n1	3944	3
529873	predicted	3.14815407499816	5.16527265445959	enhancer	molregno	529873	Nc1nc(N)c2c(ccc3c2ccn3Cc4cccc(F)c4)n1	3944	5
330423	predicted	4.69275	3.17257342749446	inhibitor	molregno	330423	CC(O)c1cc(nc2ccc(O)cc12)c3ccc(O)c(F)c3	2555	3
292890	predicted	4.55	5.40115940510751	both	molregno	292890	Cc1c2ccccc2[n+](C)c3c4ccccc4[nH]c13.[O-]S(=O)(=O)C(F)(F)F	2089	5
462163	predicted	4.414	3.49141479214993	inhibitor	molregno	462163	[I-].CC[n+]1c2ccccc2cc3[nH]c4ccccc4c13	284	2
462163	predicted	4.414	3.49141479214993	inhibitor	molregno	462163	[I-].CC[n+]1c2ccccc2cc3[nH]c4ccccc4c13	284	2
1307081	predicted	4.74300273398443	3.58285572086865	inhibitor	molregno	1307081	Cc1c2cccnc2c(C)c3[nH]c4ccc(O)cc4c13	1492	3
951856	actual	3	6.38021124171161	enhancer	molregno	951856	Oc1ccc(cc1)C2Nc3cccc4cccc(N2)c34	4665	19
2093978	predicted	4.3605	2.84353833660363	inhibitor	molregno	2093978	CC(=O)c1ccccc1Oc2nc(C)nc3ccccc23	11656	2
711094	predicted	3.28668102997991	5.14534167152352	enhancer	molregno	711094	Cc1cccc(C(=O)Nc2cnc3ccccc3c2)c1O	1762	3
1830858	predicted	4.70755239544003	3.7158201246302	inhibitor	molregno	1830858	CCC1=C2N(C)C=Cc3c2n(C(=O)C1=O)c4ccccc34	10013	6
796786	actual	5.226	2.00043451177402	inhibitor	molregno	796786	O=C(Nc1ccc(Nc2ccccc2)cc1)c3occc3	4843	21
930845	actual	5.462	2.00043451177402	inhibitor	molregno	930845	Cc1ccc(cc1)c2nc(sc2CC(=O)O)c3cccnc3	4210	3
855882	actual	6.646	2.00043451177402	inhibitor	molregno	855882	Cc1ccc(cc1)c2nc(sc2CC(=O)O)c3ccccn3	4210	5
1093792	predicted	4.54	2.56898709170727	inhibitor	molregno	1093792	Cl.Oc1ccc(cc1O)C(=O)Cn2ccnc2c3ccccc3	4228	2
1029790	actual	3	5.41017446508905	enhancer	molregno	1029790	CC1=C(C(=O)Nc2ccc3ncccc3c2)C(=CC(=O)O1)C	4758	10
1681352	actual	7.057	2.00043451177402	inhibitor	molregno	1681352	CN1C(=O)\C(=N/OC(=O)c2cccc(C)c2)\c3ccccc13	5755	20
1320927	actual	3	5	enhancer	molregno	1320927	Cc1oc(\C=N\NC(=O)c2cc3ccccc3cc2O)cc1	6390	15
1564706	predicted	4.641	2.77670732042625	inhibitor	molregno	1564706	COc1ccc(NC2=CC(=O)\C(=N/O)\c3ccccc23)cc1	9232	2
991384	actual	6.694	2.00043451177402	inhibitor	molregno	991384	COc1ccccc1NC(=O)c2cc(O)nc3ccccc23	6614	4
1832062	predicted	4.85712912273694	3.53274525445559	inhibitor	molregno	1832062	CCN1C=Cc2c3C1=C(OC)C(=O)C(=O)n3c4ccccc24	10013	2
499455	predicted	4.31466064841748	2.40527307340261	inhibitor	molregno	499455	Oc1ccc(CN\C=C\2/C(=O)NC(=O)c3ccccc23)cc1	3550	4
600906	predicted	4.54	2.46947965669559	inhibitor	molregno	600906	Oc1ccc(cc1O)C(=O)Cn2ccnc2c3ccccc3	4228	2
75848	predicted	4.48258344493806	2.96854069421645	inhibitor	molregno	75848	Oc1ccc2cc(ncc2c1O)C(=O)NCc3ccccc3	208	3
899992	predicted	4.4235499835548	2.76842070554796	inhibitor	molregno	899992	O\N=C/1\[C@H]2C[C@]2(Oc3ccccc13)C(=O)Nc4ccccc4	6099	7
2072606	predicted	4.45088005826053	2.32537880791828	inhibitor	molregno	2072606	ONC(=O)c1coc(n1)C(c2ccccc2)c3ccccc3	11443	3
404982	predicted	4.90506135716898	2.93337458114183	inhibitor	molregno	404982	O\N=C(/COc1cccc2C=CC(=O)Nc12)\c3ccccc3	3029	3
130169	predicted	4.701	2.25141708518113	inhibitor	molregno	130169	ONC(=O)c1cccc(OCc2ccc3ccccc3n2)c1	1496	2
404936	predicted	4.89151068686253	3.15672726832142	inhibitor	molregno	404936	O\N=C(/COc1ccc2NC(=O)C=Cc2c1)\c3ccccc3	3029	3
404955	predicted	4.89783433300554	2.88863676164475	inhibitor	molregno	404955	O\N=C(/COc1ccc2C=CC(=O)Nc2c1)\c3ccccc3	3029	3
753356	actual	3	5.17609125905568	enhancer	molregno	753356	COc1ccc(CSc2cccc3cccnc23)cc1[N+](=O)[O-]	4833	13
997886	actual	3	5.43195909596147	enhancer	molregno	997886	COC(=O)c1ccc(CSc2nc(O)c3c(C)c(sc3n2)C(=O)O)cc1	6307	8
863939	actual	3	5.06963592814139	enhancer	molregno	863939	CSc1cccc(NC(=O)c2cccc3cccnc23)c1	2046	11
812635	actual	3	5.15806815492241	enhancer	molregno	812635	O=C(CSc1ccccn1)Nc2ccc3ccccc3c2	5991	10
706551	predicted	4.71751022600963	2.77631703713803	inhibitor	molregno	706551	Cc1[nH]nc2Nc3ccccc3C(=Nc12)c4ccccc4	4570	5
173807	predicted	4.30859821505813	3.55858681447464	inhibitor	molregno	173807	Cc1ccccc1n2cc3c4ccccc4nc(N)c3n2	1817	4
2082299	predicted	4.51916808333535	3.75123676160976	inhibitor	molregno	2082299	Cn1cc(cn1)c2cc(c3ccccc3)c4cn[nH]c4c2	11563	2
186842	predicted	3.0186560464396	5.59607959750748	enhancer	molregno	186842	OC1=C(C(=O)Nc2ccccn2)c3nc4ccccc4n3CC1	333	17
1683827	predicted	4.47532047776095	3.08215543586357	inhibitor	molregno	1683827	OC(=O)c1cccc(NC(=S)N\N=C\c2c[nH]c3ccccc23)c1	5355	15
859446	actual	3	6.06069784035361	enhancer	molregno	859446	Cc1ccc(cc1)C2=NCCn3c2c4ccc(cc4[n+]3[O-])[N+](=O)[O-]	6718	12
920057	actual	3	5.26884531229258	enhancer	molregno	920057	Cn1ncc(c1C(=O)Nc2ccc(cc2)c3ccccc3)[N+](=O)[O-]	3071	5
817364	predicted	4.8635723779226	3.57131571882988	inhibitor	molregno	817364	COc1ccccc1c2nnc3SCC(=Nn23)c4ccc(O)c(O)c4	3442	34
600931	predicted	5.36541359116672	2.99972537133094	inhibitor	molregno	600931	Cc1c(oc2nc(N)nc(N)c12)Sc3ccc4ccccc4c3	1996	3
600930	predicted	5.36448689227088	3.10876685793829	inhibitor	molregno	600930	Cc1c(oc2nc(N)nc(N)c12)Sc3cccc4ccccc34	1996	2
30297	predicted	4.33425	2.80185885755159	inhibitor	molregno	30297	Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2n1	876	4
29867	predicted	4.33425	2.8198012628639	inhibitor	molregno	29867	Nc1nc(N)c2c(CSc3ccc4ccccc4c3)coc2n1	876	3
1012641	actual	3	8.99995656838041	enhancer	molregno	1012641	Cc1nnc(SCc2nc3ccccc3s2)n1c4ccccc4	5672	13
562231	predicted	3.18598859478971	5.98491245204531	enhancer	molregno	562231	C(Sc1nn2c(Cc3ccccc3)nnc2s1)c4ccccc4	3840	3
1149862	predicted	3.01090150623051	5.10687250030868	enhancer	molregno	1149862	[O-][N+](=O)c1oc(cc1)c2nnc(s2)N3CCN(CC3)c4ccc(cc4)C#N	2517	2
504135	predicted	3	6.17300328522601	enhancer	molregno	504135	[K+].COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(OC)c3)OS(=O)(=O)[O-]	3319	2
601714	predicted	4.38862605025808	3.10648179444658	inhibitor	molregno	601714	COc1ccc2C(=S)C=C(Oc2c1)c3ccc(C)cc3	1072	3
601711	predicted	4.43723859261804	3.00491123274167	inhibitor	molregno	601711	COc1ccc(cc1)C2=CC(=S)c3ccc(C)cc3O2	1072	2
2082344	predicted	5.13763098260578	3.01805299571233	inhibitor	molregno	2082344	Cc1cccc(c1)C(=O)CC2OC(=O)c3ccccc23	8785	2
2082343	predicted	5.17858732173719	3.02759796804261	inhibitor	molregno	2082343	Cc1ccccc1C(=O)CC2OC(=O)c3ccccc23	8785	2
1427624	predicted	4.4490385971434	2.99725318933211	inhibitor	molregno	1427624	Cc1ccc(cc1)C(=O)CC2OC(=O)c3ccccc23	8785	3
2088874	predicted	4.4575	3.05917599401178	inhibitor	molregno	2088874	Oc1ccc(\C=C\C(=O)c2ccc3OCCc3c2)cc1	11600	2
2082342	predicted	4.3605	2.56799264631451	inhibitor	molregno	2082342	COc1ccccc1C(=O)CC2OC(=O)c3ccccc23	8785	2
794836	predicted	3.55166666666667	5.16906221316382	enhancer	molregno	794836	COc1ccc(cc1)C2=CC3=CC(=O)C(C)(O)C(=O)C3=CO2	6760	3
2087083	predicted	4.48983333333333	3.43129890714589	inhibitor	molregno	2087083	COc1cccc(O)c1C(=O)\C=C\c2ccc3OCOc3c2	11595	2
601891	predicted	4.43267398838982	2.62461744981363	inhibitor	molregno	601891	Oc1cc(O)cc(\C=C\C(=O)\C=C\c2cc(O)cc(O)c2)c1	4235	2
146299	predicted	3.0990138827373	5.18775417039218	enhancer	drug	5-HYDROXY ROFECOXIB	CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2O)c3ccccc3	821	3
174891	predicted	4.53028339173093	3.36841500817072	inhibitor	molregno	174891	OC(=O)CCSC1c2cccc(O)c2C(=O)c3c(O)cccc13	831	4
1956544	predicted	3.17974401621446	5.09458831600993	enhancer	molregno	1956544	COc1cc(C=O)ccc1OC(=O)COC(=O)c2cc(O)cc(O)c2	10790	3
1536566	predicted	3	5.50019554007722	enhancer	molregno	1536566	CNc1c(Br)cc(cc1Br)C(O)C2=CCc3ccccc23	9172	3
779117	actual	3	5.57540779655652	enhancer	molregno	779117	NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c3ccc(cc3[n+]1[O-])[N+](=O)[O-].OC(=O)C(F)(F)F	4778	20
779117	actual	3	5.57540779655652	enhancer	molregno	779117	NCCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c3ccc(cc3[n+]1[O-])[N+](=O)[O-].OC(=O)C(F)(F)F	4778	20
1523646	predicted	3.65775612633917	5.08019539071701	enhancer	molregno	1523646	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCO	224	2
1489631	predicted	3.07119349815004	5.01080527530015	enhancer	molregno	1489631	CCSc1oc(nn1)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3F)cc2	8964	5
92703	predicted	4.38507322877336	5.03285056715426	both	molregno	92703	OC(=O)[C@H]1C[C@H](NC(=O)Nc2ccccc2)c3c(I)cc(Cl)cc3N1	995	8
1947712	predicted	4.525	2.9995578124222	inhibitor	molregno	1947712	COc1cc2c(cc1c3c(C)n[nH]c3C)[nH]c4ccnc(Cl)c24	10751	2
783665	actual	7.01	2.00043451177402	inhibitor	molregno	783665	Cc1onc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)c1	3579	6
886396	actual	3	5.62973141792582	enhancer	molregno	886396	COc1ccc(Cl)cc1NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2	5803	4
1367111	predicted	3.73265277784835	5.02334456711141	enhancer	molregno	1367111	Clc1cccc(Nc2nc(CC(=O)NCc3ccccn3)cs2)c1	6366	7
1746813	predicted	4.55065549574921	3.78711229508377	inhibitor	molregno	1746813	NC1NC(=S)NN=C1n2c(c3ccccc3)c(c4cc(Cl)ccc24)S(=O)(=O)N	9742	2
1013224	actual	5.328	2.00043451177402	inhibitor	molregno	1013224	Cn1c(NCc2ccc(F)cc2)ncc1c3ccc(F)cc3	5529	21
948067	predicted	5.28184444444444	2.59809739497972	inhibitor	molregno	948067	Cn1c(NCc2cccc(F)c2)ncc1c3ccc(F)cc3	5529	15
2086874	predicted	4.6418052419117	3.39146323019561	inhibitor	molregno	2086874	FC(F)(F)c1ccc(NC(=O)C2CCc3ccccc3N2)cc1	11578	4
256652	predicted	4.46080062198714	4.07845780700998	inhibitor	molregno	256652	CC(C)N1C(=NC(=O)c2ccccc12)c3ccccc3F	519	2
1403701	predicted	5.50389178637964	3.2224888290427	inhibitor	molregno	1403701	Cc1ccccc1c2c[nH]c(n2)C(O)c3ccc(F)cc3	7864	2
831512	actual	8.337	2.00043451177402	inhibitor	molregno	831512	CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccc(F)cc3	3739	2
963620	predicted	5.742	2.00043451177402	inhibitor	molregno	963620	COC(=O)c1[nH]c2ccc(C)cc2c1NS(=O)(=O)c3ccc(F)cc3	5246	12
1026344	actual	5.716	2.00043451177402	inhibitor	molregno	1026344	Cn1c(NCc2cccc(F)c2)ncc1c3cccc(c3)[N+](=O)[O-].OC(=O)C(=O)O	6912	10
2050668	predicted	3	5.09713205550952	enhancer	molregno	2050668	OCCCn1c(NC(=O)c2cccc(c2)[N+](=O)[O-])nc3cc(F)ccc13	11356	2
2035707	predicted	3.29919701988615	5.39679381409161	enhancer	molregno	2035707	Cn1ccc(n1)C2=NCC(=O)N3CCc4c(I)cccc4C3=C2	11244	3
983983	predicted	4.80007869281309	3.53877635862133	inhibitor	molregno	983983	Cc1cc(c(C)cn1)c2cccc3ccccc23.Oc4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	969	11
963418	predicted	3.02675206630886	5.12313900245333	enhancer	molregno	963418	Cc1nn2c3CCCC(=O)c3cnc2c1c4ccccc4	6001	8
474644	predicted	3	5.45698056983485	enhancer	molregno	474644	Cc1ccc(cc1)c2nc3cccc4C(=O)NCCn2c34	1263	2
429503	predicted	3.10760288696708	5.1411203721673	enhancer	molregno	429503	CCn1c2c(CC(=O)Nc3cccnc23)c4ccccc14	3286	5
994056	actual	3	8.99995656838041	enhancer	molregno	994056	O=C(Cn1ncc2ccccc12)N3CCc4ccccc34	6577	7
1143720	predicted	4.771	3.3214221810041	inhibitor	molregno	1143720	Cc1cc(N\N=C\c2ccc(O)c(O)c2)nc3ccccc13	5127	2
758646	actual	5.851	2.00043451177402	inhibitor	molregno	758646	Cc1cc(Nc2ccccc2)n(n1)c3ccc(cc3)C(=O)O	6955	3
1981047	predicted	4.72059703739918	3.51650031203419	inhibitor	molregno	1981047	ONC(=O)\C=C\c1ccc2c(c1)ncn2Cc3ccccc3	11239	3
1698389	predicted	3.04907353512272	5.1526498387754	enhancer	molregno	1698389	CN(\N=C\C=C\c1ccccc1)C2=NS(=O)(=O)c3ccccc23	6212	6
752599	actual	3	5	enhancer	molregno	752599	CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccc(C)cn3	6559	2
933356	actual	3	4.98262590393058	enhancer	molregno	933356	CC1=Nc2ccc(cc2C(=O)N1Cc3ccccc3C)[N+](=O)[O-]	6864	7
335871	predicted	4.39296959616771	3.5651834113944	inhibitor	molregno	335871	CC1C(=O)NN=C(c2ccc(N)cc2)c3cc4OCOc4cc13	2588	12
593808	predicted	3.17068302801421	5.22118542342672	enhancer	molregno	593808	[O-][N+](=O)c1ccc(N\N=C\2/CCCc3ccccc3C2=O)cc1	4185	4
593794	predicted	3.17258479848146	5.22118542342672	enhancer	molregno	593794	[O-][N+](=O)c1cccc(N\N=C\2/CCCc3ccccc3C2=O)c1	4185	4
799691	actual	5.155	2.00043451177402	inhibitor	molregno	799691	Cc1ccc(cc1)S(=O)(=O)NNC(=O)c2ccc3ccccc3n2	6593	5
1011615	actual	3	5.01737409606942	enhancer	molregno	1011615	Cc1ccc(cc1)S(=O)(=O)Nc2ccc(Oc3cccnc3)nc2	1648	2
760427	actual	7.121	2.00043451177402	inhibitor	molregno	760427	O=C(N1CCN=C1SCc2cccnc2)c3ccc4OCOc4c3	5766	6
1985629	predicted	4.29394465624009	2.10798525472859	inhibitor	molregno	1985629	CC(C)n1cc(c2cc(ccc12)c3cc(ccn3)C(=O)O)[N+](=O)[O-]	10902	2
985113	actual	3	5.19426522798427	enhancer	molregno	985113	Cc1ccccc1OCCN2C=Nc3cc(ccc3C2=O)[N+](=O)[O-]	5680	13
998113	actual	6.287	2.00043451177402	inhibitor	molregno	998113	CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3[N+](=O)[O-]	285	4
299240	predicted	3	5.07234031553177	enhancer	molregno	299240	NCCCN1C(=O)NC2(CSC3=C2C(=O)c4ccccc4C3=O)C1=O	2333	3
1557953	predicted	4.7917295356215	3.07273436816309	inhibitor	molregno	1557953	Cc1nc(N=Nc2ccc(cc2)C(=O)O)c(CCC(=O)O)c(C(=O)O)c1O	9193	4
494367	predicted	4.68716026640342	3.87586602512296	inhibitor	molregno	494367	OP(=O)(O)C(C(C(C#N)c1nc2ccccc2s1)c3ccccc3[N+](=O)[O-])P(=O)(O)O	3390	2
494371	predicted	4.68716026640342	2.66471045020629	inhibitor	molregno	494371	OP(=O)(O)C(C(C(C#N)c1nc2ccccc2s1)c3ccc(cc3)[N+](=O)[O-])P(=O)(O)O	3390	2
756906	actual	5.193	2.00043451177402	inhibitor	molregno	756906	CC(=O)Nc1ccc(cc1)n2cc(nc2S)c3ccccc3	6080	11
1845907	predicted	4.72775	3.76646202548924	inhibitor	molregno	1845907	O=C(NCCc1cccnc1)c2csc(n2)c3ccccc3	10083	5
1214705	predicted	4.55446381003003	3.55692144429178	inhibitor	molregno	1214705	CSc1nc(N)c(s1)C(=O)N(c2ccccc2)c3ccccc3	7876	5
983767	actual	3	5.06963592814139	enhancer	molregno	983767	Cc1sc(c(C#N)c1C)n2c(C)cc(\C=C\3/SC(=S)NC3=O)c2C	4861	36
743342	actual	3	5.38886035082012	enhancer	molregno	743342	S=C(NCc1cccnc1)Nc2cccc3ccccc23	4111	6
273045	predicted	4.4195	2.37543082784946	inhibitor	molregno	273045	CSc1ccc(cc1)c2nc3SCCn3c2c4ccncc4	1458	2
905415	actual	3	5.21260809288144	enhancer	molregno	905415	Cc1nnc(Nc2ccc3c(c2)ncn3C)c4ccccc14	5894	8
28139	predicted	4.55701479767979	3.35218325034817	inhibitor	molregno	28139	C1CN=C(N\N=C\c2c3ccccc3nc4ccccc24)N1	328	5
1705381	predicted	4.54034807532166	2.39979940837415	inhibitor	molregno	1705381	Cl.Cl.NC(=N)c1ccc(cc1)c2cc(on2)c3cccc(c3)C(=N)N	3967	2
1705152	predicted	4.54346109076989	2.37504117940241	inhibitor	molregno	1705152	Cl.Cl.NC(=N)c1cccc(c1)c2onc(c2)c3cccc(c3)C(=N)N	3967	2
937707	predicted	4.33425	2.40527307340261	inhibitor	molregno	937707	C(Cc1c[nH]cn1)Nc2ncnc3ccc(cc23)c4cocc4	7407	3
2011590	predicted	3.73670549708373	6.11670035485482	enhancer	molregno	2011590	CC1=C([N+]#[C-])C(c2ccc3[nH]nc(C)c3c2)c4c(C)noc4N1	11203	2
3723	predicted	3.74139993649403	5.90203364256055	enhancer	molregno	3723	NNc1[nH]ncc2c3cc(OCc4ccccc4)ccc3nc12	1975	2
2003446	predicted	3	5.00422258556723	enhancer	molregno	2003446	NC(=O)c1cccc(CNc2ncnc3c(cccc23)C(=O)N)c1	10966	4
2008427	predicted	3	5.03974438964703	enhancer	molregno	2008427	NC(=O)c1ccc(CNc2ncnc3c(cccc23)C(=O)N)cc1	10966	3
413816	predicted	3	5.23719223508925	enhancer	molregno	413816	NC(=O)c1cccc(Nc2nccc(Nc3cccc(O)c3)n2)c1	3121	2
386467	predicted	3.02501247951816	5.21442612903541	enhancer	molregno	386467	NC(=O)c1ccccc1Nc2ccnc(Nc3cccc(O)c3)n2	2905	19
190671	predicted	4.53975	2.46735276909974	inhibitor	molregno	190671	CN(C)NC(=O)Nc1cccc2c3[nH]nc(c4cccs4)c3C(=O)c12	1287	5
726870	predicted	4.83725	2.75609428199916	inhibitor	molregno	726870	CC(C)S(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3c[nH]c4ccccc34)\C(=N)N12	6043	15
302985	predicted	3.27773276153216	5.39092108864261	enhancer	molregno	302985	COc1cc2NC(=O)N(CCc3c[nH]cn3)C(=O)c2cc1c4ocnc4	2366	2
1445550	predicted	4.62812105308994	2.95940061661656	inhibitor	molregno	1445550	CN(C)c1ncnc2sc3C(=O)N(C=Nc3c12)c4ccc(C)cc4	8079	3
1704286	predicted	4.48695857338708	2.60532402283563	inhibitor	molregno	1704286	Cl.Cl.NC(=N)c1ccc(cc1)c2cnc(s2)c3ccc(cc3)C(=N)N	4359	4
1688531	actual	5.232	2.00043451177402	inhibitor	molregno	1688531	C\C(=C/c1ccccc1)\C=N\n2c(S)nnc2c3ccccn3	5560	14
1681869	predicted	5.03351814269311	3.26504512793426	inhibitor	molregno	1681869	CCn1c2ccccc2c3cc(\C=N\n4cnnc4S)ccc13	5472	30
382027	predicted	4.06196651651385	5.26799199811284	enhancer	molregno	382027	Cc1c(Sc2ccc3ccccc3c2)[nH]c4nc(N)nc(N)c14	1996	3
201438	predicted	4.06196651651385	5.26799199811284	enhancer	molregno	201438	Cc1c(Sc2cccc3ccccc23)[nH]c4nc(N)nc(N)c14	1996	4
1140904	predicted	4.435435884818	5.1083949771664	both	molregno	1140904	Nc1nc(Nc2ccccc2)cc(n1)c3ccc4c(N)n[nH]c4c3	4182	6
1336301	predicted	3.32161671433716	5.30279803477196	enhancer	molregno	1336301	CNc1nnc(CN2N=C(Cc3ccc(cc3)[N+](=O)[O-])c4onc(C)c4C2=O)s1	8486	3
1790676	predicted	3.00679700628226	6.18104932095904	enhancer	molregno	1790676	OCCn1cc(cn1)c2cnc3nnn(Cc4ccn5nccc5c4)c3n2	9940	5
1311110	predicted	4.31946610169492	2.12592579847757	inhibitor	molregno	1311110	O=C1[C@@H](C2N1CCc3ccccc23)c4ccccc4	8273	2
173999	predicted	4.29293941185613	2.85457190549365	inhibitor	molregno	173999	CC(C(=O)O)c1ccc(cc1)c2ccc3[nH]ccc3c2	1677	3
1431402	predicted	3.10951551288335	6.60611168833167	enhancer	molregno	1431402	CN1C(=O)c2ccccc2C(=C)c3cc(CO)ccc13	8810	3
1225295	predicted	3.09226322529708	5.74903743244146	enhancer	molregno	1225295	COc1cc2c(Cc3ccccc3)cncc2cc1O	7755	2
1747531	predicted	3.0425082562296	4.9951374879646	enhancer	molregno	1747531	[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]C(=O)C1Cc2cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])cc2CN1C(=O)c3cc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c3	6571	2
1264930	predicted	4.354125	2.48211930708441	inhibitor	molregno	1264930	Cn1c(CC(=O)O)c(Sc2ccccc2)c3ccccc13	7955	2
136027	predicted	5.94078787452803	3.25580894347999	inhibitor	molregno	136027	COc1cccc(c1)C23SCCN2C(=O)c4ccccc34	1119	2
136893	predicted	5.94078787452803	2.96923771235278	inhibitor	molregno	136893	COc1ccc2C(=O)N3CCSC3(c4ccccc4)c2c1	1119	2
136866	predicted	5.94078787452803	3.25580894347999	inhibitor	molregno	136866	COc1ccc2c(c1)C(=O)N3CCSC23c4ccccc4	1119	2
136068	predicted	5.94078787452803	3.25580894347999	inhibitor	molregno	136068	COc1ccc(cc1)C23SCCN2C(=O)c4ccccc34	1119	2
706833	predicted	4.29264322767282	2.76564999228697	inhibitor	molregno	706833	OC(=O)C(F)(F)F.Oc1ccc2C[C@H]3NCCc4cc5OCOc5c(c2c1)c34	3281	8
1009097	actual	6.675	2.00043451177402	inhibitor	molregno	1009097	Cc1cccc(Oc2ccc3c(c2)cc(C(=O)O)n3C)c1	1132	5
229683	predicted	4.33425	3.21331197095447	inhibitor	molregno	229683	CC(=O)NCC1=C(Oc2ccccc2O1)c3ccccc3	2243	2
762681	predicted	4.36723534116035	2.55735892628614	inhibitor	molregno	762681	OC(=O)c1c2CCCc2sc1NC(=O)\C=C\c3ccccc3	5996	15
356232	predicted	4.31024631168663	2.12161373976604	inhibitor	molregno	356232	OC(=O)CCc1ccc(c2cccs2)n1c3cccc(O)c3	2720	2
272648	predicted	4.30621684650197	2.94719717471486	inhibitor	molregno	272648	Oc1cc2CC3NC(Cc4cc5OCOc5cc34)c2cc1O	806	2
931046	actual	4.736	2.00043451177402	inhibitor	molregno	931046	COc1ccc(cc1)S(=O)(=O)Nc2ccc(O)c3ccccc23	3040	35
2008246	predicted	4.3327146774569	3.23907740285756	inhibitor	molregno	2008246	OOc1ccc(OC(=O)CC2CC(=NO2)c3ccc(O)cc3)cc1	10962	2
960683	actual	3	4.98262590393058	enhancer	molregno	960683	CCOC(=O)c1ccccc1OC(=O)C[S+]([O-])c2ccccc2[N+](=O)[O-]	6155	8
135815	predicted	5.6685	3.4906607801507	inhibitor	molregno	135815	Cc1cccc(c1)C23SCCN2C(=O)c4ccccc34	1119	2
136401	predicted	5.001375	3.42791513679893	inhibitor	molregno	136401	Cc1cccc(c1)[C@]23SCCN2C(=O)c4ccccc34	1119	3
135444	predicted	5.6685	3.89580081812248	inhibitor	molregno	135444	Cc1ccccc1C23SCCN2C(=O)c4ccccc34	1119	2
135957	predicted	5.6685	3.56815698972993	inhibitor	molregno	135957	Cc1cccc2c1C(=O)N3CCSC23c4ccccc4	1119	2
135897	predicted	5.6685	3.89580081812248	inhibitor	molregno	135897	Cc1ccc(cc1)C23SCCN2C(=O)c4ccccc34	1119	2
136073	predicted	5.6685	3.89580081812248	inhibitor	molregno	136073	Cc1ccc2C(=O)N3CCSC3(c4ccccc4)c2c1	1119	2
135956	predicted	5.6685	3.89580081812248	inhibitor	molregno	135956	Cc1ccc2c(c1)C(=O)N3CCSC23c4ccccc4	1119	2
1986214	predicted	3.10565887980872	5.25087749204261	enhancer	molregno	1986214	C[C@]1(COCC(=N1)N)c2cc(Br)cc(NC(=O)c3ccc(Br)cn3)c2	11054	2
179245	predicted	3	5.43962811776111	enhancer	molregno	179245	CN1CC2=C(C(C3=C(CCCS3(=O)=O)N2)c4ccc(F)c(Br)c4)C1=O	1451	5
466486	predicted	3.00285984316004	5.25411273352291	enhancer	molregno	466486	CC(N)Cc1c2ccccc2c(Br)c3ccccc13	3346	2
590355	predicted	4.69358201953293	2.44200973001451	inhibitor	molregno	590355	COc1ccc(c(C)c1)c2sc(cc2C)S(=O)(=O)NC(=O)Nc3ncc(Br)s3	4179	2
1170657	predicted	4.33425	2.79023518181304	inhibitor	molregno	1170657	Clc1ccc(cc1Cl)[C@]23CCNC[C@@]2(Cn4ccc(n4)C#N)C3	7588	4
1170656	predicted	4.33425	2.79023518181304	inhibitor	molregno	1170656	Clc1ccc(cc1Cl)[C@]23CCNC[C@@]2(Cn4nccc4C#N)C3	7588	4
869845	predicted	3.61540656210669	5.0870563647147	enhancer	molregno	869845	Cc1nn(Cc2ccccc2Cl)c(Cl)c1\C=C\C(=O)OCC(=O)NC(=O)N	6226	3
478880	predicted	4.45221245607028	2.37291326394387	inhibitor	molregno	478880	OC(=O)CCCN1CNc2c(NCc3ccc(Cl)c(Cl)c3)nc(nc12)C#N	3777	3
1527728	predicted	3.02291773684425	5.46308751458106	enhancer	molregno	1527728	Clc1ccc(Cl)c(O[C@H]([C@H]2CCNC2)c3ccccc3)c1Cl	9102	6
1527729	predicted	3.02291773684425	5.46308751458106	enhancer	molregno	1527729	Clc1ccc(Cl)c(O[C@@H]([C@@H]2CCNC2)c3ccccc3)c1Cl	9102	5
1527726	predicted	3.06880297020319	6.62748144613126	enhancer	molregno	1527726	Clc1cc(Cl)c(Cl)c(O[C@H]([C@H]2CCNC2)c3ccccc3)c1	9102	4
1527727	predicted	3.03670155206443	6.65173005290603	enhancer	molregno	1527727	Clc1cc(Cl)c(Cl)c(O[C@@H]([C@@H]2CCNC2)c3ccccc3)c1	9102	5
608220	predicted	3	5.14155201654596	enhancer	molregno	608220	CC(=O)OC[C@H]1OC([C@H](O)[C@@H]1O)n2c(Cl)c(C(=O)C)c3cc(Cl)c(Cl)cc23	2441	5
352830	predicted	4.29650066962833	3.87831784818072	inhibitor	molregno	352830	Clc1ccc2Nc3ccccc3C(=Nc2c1)N4CCOCC4	2704	2
918737	predicted	4.66595185820742	3.55171892296405	inhibitor	molregno	918737	Clc1cccc(c1)N2C(N3CCCC3C2=O)c4cccnc4	6480	4
1210063	actual	3	5.32735893438633	enhancer	molregno	1210063	COc1ccc(Cl)cc1N(C(=O)C)c2nc(C)cc(C)c2C#N	7779	2
1616311	predicted	3.25571968632009	6.00744492990388	enhancer	molregno	1616311	CSC1=C(C(=N)N2C=CC=CC2=N1)S(=O)(=O)c3cc(C)c(Cl)cc3C	9474	2
887600	predicted	3.00646409548258	5.23468279442559	enhancer	molregno	887600	CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(cc2Cl)[N+](=O)[O-])cc1	6205	8
935037	actual	3	8.99995656838041	enhancer	molregno	935037	CCCC(=O)Nc1cccc(NC(=O)c2ccc(cc2Cl)[N+](=O)[O-])c1	5644	6
740806	actual	3	8.99995656838041	enhancer	molregno	740806	COc1cc(Cl)c(NS(=O)(=O)c2cc3NC(=O)C(=O)Nc3cc2C)c(OC)c1	4825	8
765774	actual	3	5.86530142610254	enhancer	molregno	765774	[O-][N+](=O)c1ccc(C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCOCC3)c(Cl)c1	6396	10
786841	actual	3	5.34748739690298	enhancer	molregno	786841	[O-][N+](=O)c1oc(cc1)C(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(Cl)cc3	6165	9
119355	predicted	3	5.3035322576688	enhancer	molregno	119355	CC(C)c1noc(n1)c2ncn3c2CN(C)C(=O)c4c(Cl)cccc34	954	17
573801	predicted	4.33425	3.76409211970211	inhibitor	molregno	573801	CC1(C)C\C(=N/O)\c2ccc(cc12)c3cccc(Cl)c3	4015	2
335770	predicted	4.33425	2.59795919919705	inhibitor	molregno	335770	CCC(\C=C\c1ccc(F)cc1)c2ccc(F)cc2	2592	2
2000943	predicted	4.62875	3.26571843902135	inhibitor	molregno	2000943	Nc1ncnn2c(cc(c3cc(F)c(CO)c(F)c3)c12)C(O)C4CC4	11127	2
2035666	predicted	4.39504473238387	3.41175465806657	inhibitor	molregno	2035666	CC(CF)Oc1cc(F)ccc1Nc2ncnc3sc(C(=O)N)c(C)c23	11013	2
649429	predicted	4.33425	3.87051695782824	inhibitor	molregno	649429	CC(C)(C)c1ccc2c(c1)[nH]c3cc(ccc23)C(F)(F)F	4445	3
2086830	predicted	4.33425	3.09909559671776	inhibitor	molregno	2086830	CC(C)(C)c1ccc(cc1)c2ccc3nnc(n3c2)C(F)(F)F	11577	2
1986188	predicted	4.6889	3.74828069280935	inhibitor	molregno	1986188	CC1(COCC(=N1)N)c2cccc(NC(=O)c3coc(c3)C(F)(F)F)c2	11055	2
24455	predicted	4.49525	2.93444196041876	inhibitor	molregno	24455	Cc1ccc(C)c(C[S+]([O-])c2nc3cc(ccc3[nH]2)C(F)(F)F)c1N	1304	3
291316	predicted	4.357	3.04434608824046	inhibitor	molregno	291316	CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccc(cc3)C(F)(F)F	937	3
1972934	predicted	3.20597718523608	5.1103819239743	enhancer	molregno	1972934	Cc1cnc(cn1)C(=O)Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)SCC3(F)F	10917	2
572496	predicted	3	5.82385550764126	enhancer	molregno	572496	Fc1ccc(Oc2cc(F)c(F)cc2C3CCNCC3)cc1	4027	5
1779730	predicted	3.74343540705996	5.14433646367182	enhancer	molregno	1779730	Fc1cccc(OC(CC2CNC2)c3ccc(F)c(F)c3)c1	9873	4
1779731	predicted	3.74343540705996	5.14433646367182	enhancer	molregno	1779731	Fc1ccc(OC(CC2CNC2)c3ccc(F)c(F)c3)cc1	9873	3
1779594	predicted	3.74343540705996	5.14433646367182	enhancer	molregno	1779594	Fc1ccc(cc1F)C(CC2CNC2)Oc3ccccc3F	9873	4
2095974	predicted	4.29882402543044	3.09657260210239	inhibitor	molregno	2095974	C[C@]1(C[C@@](O)(CO1)c2ccccn2)c3ccc(OC(F)(F)F)cc3	11686	2
2095975	predicted	4.29882402543044	3.09657260210239	inhibitor	molregno	2095975	C[C@@]1(C[C@](O)(CO1)c2ccccn2)c3ccc(OC(F)(F)F)cc3	11686	2
2095870	predicted	4.29882402543044	3.09657260210239	inhibitor	molregno	2095870	C[C@]1(C[C@](O)(CO1)c2ccccn2)c3ccc(OC(F)(F)F)cc3	11686	2
2095869	predicted	4.29882402543044	2.98339268654307	inhibitor	molregno	2095869	C[C@@]1(C[C@@](O)(CO1)c2ccccn2)c3ccc(OC(F)(F)F)cc3	11686	3
715836	predicted	4.44691484424405	2.62857442142937	inhibitor	molregno	715836	CN(O)C(=O)c1cc2c(CO)cn(Cc3ccc(F)cc3)c2cn1	4616	3
1312587	predicted	4.41084615122142	3.59186077340783	inhibitor	molregno	1312587	Cl.C[C@H](N)C(=O)Nc1ccc(cc1C)c2nc3ccc(F)cc3s2	8159	6
1285773	predicted	4.41084615122142	3.59186077340783	inhibitor	molregno	1285773	Cl.CC(N)C(=O)Nc1ccc(cc1C)c2nc3cc(F)ccc3s2	8159	12
739141	predicted	4.68504386517456	2.90048913328031	inhibitor	molregno	739141	CN(C)c1ncc2N=C(C(=O)N(C3CC3)c2n1)c4ccc(F)cc4	4884	13
739152	predicted	4.45557375162601	3.152630830495	inhibitor	molregno	739152	Fc1ccc(CN2C(=O)C=Nc3cnc(nc23)N4CCOCC4)cc1	4740	13
167937	predicted	4.28532504606378	3.0799806662007	inhibitor	molregno	167937	Cc1ccc(F)c(Nc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)c1	1544	5
594512	predicted	4.57342464347437	2.71207319245032	inhibitor	molregno	594512	Cn1ccnc1Sc2cc(NC(=O)c3cccc(N)c3)c(N)cc2F	3030	2
1992394	predicted	4.46512624842678	3.10115844584735	inhibitor	molregno	1992394	C[C@H](Nc1ccc2ncn(c3cc(C)[nH]n3)c2n1)c4ccc(F)cn4	11265	3
744450	actual	5.828	2.00043451177402	inhibitor	molregno	744450	[I-].Cc1ccc2[nH]cc(\C=C\c3cc[n+](C)cc3)c2c1	1761	26
1411124	predicted	4.34346798166763	3.21306711991626	inhibitor	molregno	1411124	Cc1ccccc1c2c[nH]c(n2)C(O)c3ccccc3	7864	2
2093098	predicted	5.26425	3.26246873754056	inhibitor	molregno	2093098	COc1ccc2nccc(Nc3cc(O)ccc3C)c2c1	5752	4
2082084	predicted	4.7625	2.2225180300937	inhibitor	molregno	2082084	COc1cc(ccc1O)c2[nH]cnc2c3cccc(C)c3	42	3
2082087	predicted	4.7625	2.59499678226355	inhibitor	molregno	2082087	COc1ccc(cc1O)c2[nH]cnc2c3ccccc3C	42	3
1100283	predicted	5.437	2.00043451177402	inhibitor	molregno	1100283	CC1=Nc2ccccc2C(=O)N1CCc3ccc(O)cc3	2362	2
1088917	actual	5.487	2.00043451177402	inhibitor	molregno	1088917	CN1C(Cc2ccccc2)C(=O)Nc3ccccc3C1=O	7311	3
277340	predicted	4.36438806204662	2.54287834973253	inhibitor	molregno	277340	NC(=O)CC12NC(O)(Cc3ccccc13)c4ccccc24	1404	8
982306	actual	3	4.98262590393058	enhancer	molregno	982306	Nc1nc2CCCCCc2c3c4ccccc4OC(=O)c13	5262	7
1178936	predicted	4.35475	3.38816510605463	inhibitor	molregno	1178936	Oc1ccc(CC2(O)N3CCN=C3c4ccccc24)cc1	1471	2
936360	predicted	4.69228703777567	2.65089657222536	inhibitor	molregno	936360	Oc1ccccc1C(=O)NCCc2c[nH]c3ccccc23	504	4
902263	actual	3	5.15806815492241	enhancer	molregno	902263	Cc1ccccc1OCC(=O)Nc2ccc3nc(C)sc3c2	4830	7
1088980	actual	7.599	2.00043451177402	inhibitor	molregno	1088980	CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3	3739	3
2014657	predicted	4.972	2.51788046750192	inhibitor	molregno	2014657	CSc1ccc(OCc2c(C)onc2c3ccccc3)nc1	10974	2
1823612	predicted	3.22381616237	5.3084249948509	enhancer	molregno	1823612	Oc1ccc2[nH]cc(CCNC(=O)c3ccccc3O)c2c1	504	3
792285	actual	3	5.03476210625921	enhancer	molregno	792285	O=C(CC1Oc2ccccc2NC1=O)NCc3ccccc3	6091	3
995828	actual	6.78	2.00043451177402	inhibitor	molregno	995828	O=C1CCC(=O)N1CNc2ccc(Oc3ccccc3)cc2	6072	5
2082886	predicted	4.52216666666667	2.92851349210136	inhibitor	molregno	2082886	[O-][N+](=O)c1ccc2N[C@@H]([C@@H]3CCO[C@@H]3c2c1)c4ccccc4	11536	2
2049036	predicted	5.42496245607028	3.41745727490778	inhibitor	molregno	2049036	COc1ccc2C3N=C(NC(=O)c4occc4)SC3CCc2c1	11324	2
1351590	predicted	4.4887731710867	2.75010873651718	inhibitor	molregno	1351590	COc1ccc(CSc2nc3ccccc3n2CC(=O)O)cc1	8566	2
1702316	predicted	4.42928870907992	3.4053966707037	inhibitor	molregno	1702316	CCN1\C(=N\c2ccc(cc2)S(=O)(=O)O)\SC=C1c3ccccc3	5290	7
885177	actual	3	8.99995656838041	enhancer	molregno	885177	COc1ccc(cc1)C(=O)C2=NN(CC2c3occc3)C(=O)C	5942	7
766905	actual	3	6.12338490853968	enhancer	molregno	766905	COc1ccc2c(CC(=O)Nc3ccc(OC)nc3)coc2c1	6938	5
886490	actual	4.966	2.00043451177402	inhibitor	molregno	886490	Cc1ccc(cc1C)S(=O)(=O)Nc2c([nH]c3ccccc23)C(=O)O	5246	9
956508	actual	4.897	2.00043451177402	inhibitor	molregno	956508	Cc1ccc(c(C)c1)S(=O)(=O)Nc2c([nH]c3ccccc23)C(=O)O	5246	11
852379	predicted	5.887	2.00043451177402	inhibitor	molregno	852379	Cc1cc(O)nc2c(C)cc(cc12)S(=O)(=O)Nc3ccc(O)cc3	6699	2
770589	actual	6.444	2.00043451177402	inhibitor	molregno	770589	CC(N1C(=S)S\C(=C\c2ccccc2)\C1=O)C(=O)NC3CS(=O)(=O)C=C3	4699	11
787277	actual	3	5.23113882538659	enhancer	molregno	787277	COc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1	3063	4
737153	predicted	5.601	2.00043451177402	inhibitor	molregno	737153	COc1ccc(cc1)S(=O)(=O)Nc2c([nH]c3ccc(OC)cc23)C(=O)O	5246	13
803197	actual	3	5.14017870316504	enhancer	molregno	803197	COc1ccc2nc(SCc3ccccc3)nc(C)c2c1	5301	26
797764	actual	3	6.50965047954658	enhancer	molregno	797764	O=C1C(CSCc2ccccc2)NC(=S)N1c3ccccc3	5900	7
1698424	actual	5.216	2.00043451177402	inhibitor	molregno	1698424	Cc1ccc2nc(C)cc(N\N=C\c3cccnc3)c2c1	5127	1
1679342	predicted	4.50020806205453	3.26298754275185	inhibitor	molregno	1679342	C(\C(=N/Nc1ccccc1)\c2ccccc2)c3ncc[nH]3	5507	17
539257	predicted	3.09038138569423	4.99420298448769	enhancer	molregno	539257	COc1ccc2C(=NN=Cc3cccnc3)C=C(C)Nc2c1	3901	2
533022	predicted	3.09038138569423	4.99420298448769	enhancer	molregno	533022	COc1ccc2NC(=CC(=NN=Cc3ccncc3)c2c1)C	3901	2
534491	predicted	3.09038138569423	4.99420298448769	enhancer	molregno	534491	COc1ccc2C(=NN=Cc3ccncc3)C=C(C)Nc2c1	3901	2
491309	predicted	4.7307566630073	2.73261542545198	inhibitor	molregno	491309	CNc1cccc(c1)c2ccnc(Nc3ccc(O)cc3)n2	3643	2
747743	actual	3	5.26884531229258	enhancer	molregno	747743	COc1ccc(NC(=NN)c2ccc3ccccc3n2)cc1	5520	20
1332435	predicted	4.50597718523608	4.01656439658642	inhibitor	molregno	1332435	NC(=O)[C@H]1Cc2c([nH]c3ccccc23)C(N1)c4cccnc4	7460	2
855445	predicted	3.02962148656594	5.16818250734769	enhancer	molregno	855445	CC(=O)Nc1cccc(c1)c2nc3cc(NC(=O)C)ccc3[nH]2	2749	13
1310606	predicted	6.00239573785075	2.68025372420477	inhibitor	molregno	1310606	C\C(=N/Nc1nc2ccccc2[nH]1)\c3ccc4OCCOc4c3	3917	16
1228950	predicted	3.08865871390489	5.0790687875068	enhancer	molregno	1228950	O=C(CNC(=O)c1ccccc1)NCc2nc3ccccc3[nH]2	8669	2
1270265	predicted	4.35174004353713	2.75797983564167	inhibitor	molregno	1270265	NC(=S)NNC(=O)COc1ccc(cc1)c2cc3ccccc3[nH]2	7975	2
1079728	actual	3	5.36797678529459	enhancer	molregno	1079728	COc1ccc(NC(=O)C2=NN(C(=O)CC2)c3ccccc3)cn1	7341	5
1115965	actual	3	5.19426522798427	enhancer	molregno	1115965	CCOc1ccccc1NC(=O)CSc2oc(nn2)c3ccncc3	6710	3
986728	actual	3	4.98262590393058	enhancer	molregno	986728	CCOc1ccccc1NC(=O)CSc2oc(nn2)c3cccnc3	6710	3
1014831	predicted	3.00306269180551	5.05576127158119	enhancer	molregno	1014831	CC(=O)Nc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1	6956	4
888548	actual	3	5.75332766665861	enhancer	molregno	888548	COc1ccccc1NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2	5803	2
937715	actual	3	8.99995656838041	enhancer	molregno	937715	COc1ccc2nc(sc2c1)N3CCN(CC3)C(=O)c4oc(cc4)[N+](=O)[O-]	3936	15
313437	predicted	3.01741042534423	5.65077949985324	enhancer	molregno	313437	OC[C@H]1O[C@H]([C@@H](OC2Sc3ccccc3S2)C1O)n4cnc5c(O)ncnc45	67	2
161145	predicted	3.00228787452803	5.18299350966835	enhancer	molregno	161145	CCOC(=O)CCN1C(=O)C(=O)Nc2cc(c(cc12)n3cccc3)[N+](=O)[O-]	752	11
524667	predicted	3.09073512323342	5.1821391587761	enhancer	molregno	524667	CS(=O)(=O)c1cccc2sc(nc12)N3CCN(CC3)C(=O)c4oc(cc4)[N+](=O)[O-]	3936	5
1022465	actual	6.772	2.00043451177402	inhibitor	molregno	1022465	CC(=O)Nc1cccc(c1)c2csc(Nc3ccc(C)cn3)n2	3667	30
1689112	actual	3	5	enhancer	molregno	1689112	Cc1ccccc1\C=N\n2c(S)nnc2COc3ccccc3	6412	7
851754	predicted	4.45775	2.84289785568764	inhibitor	molregno	851754	CCCCOc1ccc(cc1)c2c(C#N)c(N)nc(S)c2C#N	6304	9
1703856	actual	3	5	enhancer	molregno	1703856	COc1ccc(\C=N\n2cnnc2SCc3ccccc3)cc1	6105	10
2083286	predicted	4.33696017414851	4.95016246273626	inhibitor	molregno	2083286	O=C(N1CCN(CC1)c2ccncc2)c3nc4ccccc4s3	159	3
2034776	predicted	4.6076230656441	3.60653352081863	inhibitor	molregno	2034776	CC(C)Nc1nc(cc2N=CN(C)C(=O)c12)c3ccc(nc3)C#N	10904	2
1036742	actual	5.005	2.00043451177402	inhibitor	molregno	1036742	CN1C(=O)N(C)c2cn(c(c3ccc(C)cc3)c2C1=O)n4cnnc4	5188	17
1221117	actual	3	4.98262590393058	enhancer	molregno	1221117	CCn1c(SCC(=O)Nc2ccc3OCOc3c2)nnc1c4cnccn4	7376	3
547029	predicted	4.3244503179756	3.43557064206015	inhibitor	molregno	547029	Cl.NC(=N)c1ccc2[nH]c(Cc3nc4cc(ccc4[nH]3)C(=N)N)nc2c1	144	3
2007575	predicted	4.61275	4.05427587166181	inhibitor	molregno	2007575	C\C(=N/NS(=O)(=O)C)\c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	10915	2
513028	predicted	4.8453106786431	2.9093931717897	inhibitor	molregno	513028	[Cl-].C[n+]1cc2c3OCOc3ccc2c4cc(CCO)ccc14	3640	2
481901	predicted	4.74494490028372	3.18202487142677	inhibitor	molregno	481901	OC[C@H]1O[C@@H](Oc2c(O)c3occc3c4OC(=O)C=Cc24)[C@H](O)[C@@H](O)[C@@H]1O	2631	2
892207	actual	5.864	2.00043451177402	inhibitor	molregno	892207	OC(=O)c1cccc(COc2ccc3CCCc3c2)c1	5129	23
174678	predicted	4.58061340669853	2.88832186837071	inhibitor	molregno	174678	Oc1cccc2C(SCCCS)c3cccc(O)c3C(=O)c12	831	4
2077516	predicted	5.091	3.35947959772998	inhibitor	molregno	2077516	COC(=O)C(COC(=O)c1ccccc1)c2ccccc2	11494	4
189278	predicted	4.37468646620866	3.41854292635551	inhibitor	molregno	189278	Cc1cc(Cc2cc(C)c(O)c(c2)C(=O)O)cc(C(=O)O)c1O	122	4
177443	predicted	3.13982269433524	5.44379964445208	enhancer	molregno	177443	Fc1ccc(cc1Br)C2C3=C(CCCS3(=O)=O)NC4=C2S(=O)(=O)CCC4	1035	5
795735	actual	3	8.99995656838041	enhancer	molregno	795735	Cl.Brc1ccccc1OCCCCn2cnc3ccccc23	5676	16
320185	predicted	3.01753411474802	5.30906682972688	enhancer	molregno	320185	CC\C=C\COC1(SC=C(C)N2C(=O)ON=C12)c3ccc(Br)cc3	2489	3
1512065	predicted	3.11412268816288	5.04361563176051	enhancer	molregno	1512065	COc1cc(Br)ccc1O[C@H](C)[C@H](O)c2ccc3OCOc3c2	9065	3
498561	predicted	4.516	2.58363690667595	inhibitor	molregno	498561	Clc1cc(Cl)cc(c1)S(=O)(=O)N2CCN(CC2)C(=O)Cc3ccccn3	3578	2
379586	predicted	3.03370313535079	5.28087468091653	enhancer	molregno	379586	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Cl)cc4Cl)ncnc23	67	3
379587	predicted	3.02364857395765	5.19784953575997	enhancer	molregno	379587	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Cl)c(Cl)c4)ncnc23	67	8
1570144	predicted	4.59375	3.4596597132208	inhibitor	molregno	1570144	Cl.CN1CC(C1)(OCc2ccc(Cl)cc2)c3ccc(Cl)cc3	9261	3
1570142	predicted	4.59375	3.4596597132208	inhibitor	molregno	1570142	Cl.CN1CC(C1)(OCc2ccc(Cl)c(Cl)c2)c3ccccc3	9261	3
1570146	predicted	4.59375	3.4596597132208	inhibitor	molregno	1570146	Cl.CN1CC(C1)(OCc2ccccc2)c3ccc(Cl)c(Cl)c3	9261	3
849271	actual	3	5.14017870316504	enhancer	molregno	849271	Clc1ccc(OCC(=O)NCCSCc2cccc(Cl)c2)cc1	6627	12
2005942	predicted	3.03750612633917	5.99796831432623	enhancer	molregno	2005942	CN1C(=N)N[C@@](C)(CS1(=O)=O)c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F	10928	3
1335786	predicted	4.4665	3.39018088210851	inhibitor	molregno	1335786	Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc4ccc(F)cc4s3	8483	2
814425	predicted	5.603	2.00043451177402	inhibitor	molregno	814425	Oc1ccc(NC(=O)c2cc(ccc2Cl)S(=O)(=O)N3CCCC3)cc1	5204	8
902380	predicted	4.42689958481359	3.34645960058439	inhibitor	molregno	902380	CC(N1C(=S)S\C(=C/c2ccc(Cl)cc2)\C1=O)C(=O)NC3CCS(=O)(=O)C3	4699	13
2095471	predicted	4.7214088099454	2.79798506902809	inhibitor	molregno	2095471	Cc1cc(C)c(NC(=S)NC(=O)c2cccc(Cl)c2)c(C)c1	11679	3
841060	actual	5.315	2.00043451177402	inhibitor	molregno	841060	Clc1ccc(cc1)c2nc3cnccn3c2NC4CCCC4	4906	12
165918	predicted	4.60147301173501	3.57636086808539	inhibitor	molregno	165918	CN(C)C(=O)Cn1c(nc2ccc(C)nc12)c3ccc(Cl)cc3	1318	17
1366796	predicted	4.40203668076892	3.75351357045442	inhibitor	molregno	1366796	Cc1c(Cl)cccc1CN2C(=NC(=O)c3sc(nc23)N4CCOCC4)S	8634	5
1968658	predicted	4.29126508340667	3.47764433819729	inhibitor	molregno	1968658	CCOc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc3ccc(cc3)[N+](=O)[O-]	10869	3
415285	predicted	4.30439087409443	2.87441511542657	inhibitor	molregno	415285	CC[C@@H]1COc2c(ccc3NC(=O)C=C(c23)C(F)(F)F)N1CC=C	3126	2
1604566	predicted	4.3145	3.58374896222044	inhibitor	molregno	1604566	Cc1ccc(cc1)C2=NN(c3nc(C)cc(C)n3)[C@@](O)(C2)C(F)(F)F	9397	2
1074743	predicted	4.39399148566545	2.94819540713802	inhibitor	molregno	1074743	Cl.CC1=CC2CC(C1)c3c(C2)nc4cccc(F)c4c3N	1569	2
1960447	predicted	3.09948500216801	5.13965731376121	enhancer	molregno	1960447	[K+].C[C@H]1COc2c(N3CC[C@H](O)C3)c(F)cc4C(=O)C(=CN1c24)C(=O)[O-]	2040	8
863649	predicted	4.419	2.77268576254608	inhibitor	molregno	863649	Fc1ccc(cc1)c2nc3cnccn3c2NC4CCCC4	4906	5
1179073	predicted	4.39685595526665	3.13496421368095	inhibitor	molregno	1179073	NC(=O)c1cnc(NC2CCCC2)c3c4cc(F)ccc4[nH]c13	7669	2
15944	predicted	3.40255922475867	5.12676127073981	enhancer	molregno	15944	N[C@H](Cc1cc(I)c(OCCc2ccccc2)c(I)c1)C(=O)O	1602	8
586995	predicted	3.23540068979629	5.37453914987168	enhancer	molregno	586995	CN1\C(=C\c2cccc[n+]2C)\C=Cc3ccccc13	4099	3
586995	predicted	3.23540068979629	5.37453914987168	enhancer	molregno	586995	CN1\C(=C\c2cccc[n+]2C)\C=Cc3ccccc13	4099	3
911255	predicted	4.78335425520846	2.97088905950379	inhibitor	molregno	911255	Cl.C(N(Cc1ncc[nH]1)c2ccccc2)c3ccccc3	4852	6
591134	predicted	4.32175	2.45326815052694	inhibitor	molregno	591134	CC(C)C1Nc2ccccc2c3ccnc4[nH]cc1c34	4193	2
258123	predicted	3	5.2995506304797	enhancer	molregno	258123	C(N1CCc2ccccc2C1)c3cc4ccc[nH]c4n3	2080	4
94253	predicted	3	5.15581055839716	enhancer	molregno	94253	CN1CCCC1c2cnc3cc4ccncc4cc3c2	1071	12
991507	actual	3	5.0871501757189	enhancer	molregno	991507	CCC(C(=O)Nc1ccc2[nH]ncc2c1)c3ccccc3	6837	4
1235497	predicted	4.43770660303206	3.28735504134379	inhibitor	molregno	1235497	COc1ccc(C=CC(=NNC(=O)c2ccncc2)C)cc1	7851	5
906565	actual	5.165	2.00043451177402	inhibitor	molregno	906565	CN(NC1CC(=O)N(C1=O)c2ccccc2)c3ccccc3	5900	16
58756	predicted	4.45989993649403	3.13922168998845	inhibitor	molregno	58756	CCC(=O)c1cn(c(C)n1)c2cc(C)c3nc(O)ccc3c2	1424	2
1334778	predicted	4.29834262856811	3.35095202483676	inhibitor	molregno	1334778	COc1cc2CCn3c(C)nc(c4cncs4)c3c2cc1OC	2240	23
738159	predicted	4.44426710620083	3.60425653430229	inhibitor	molregno	738159	COc1ccc(C)c2sc(nc12)N(Cc3cccnc3)C(=O)C	4675	3
1106929	actual	5.541	2.00043451177402	inhibitor	molregno	1106929	Cc1ccc(cc1)c2c[nH]c(SCCNC(=O)c3occc3)n2	6308	6
962700	predicted	4.35195080154751	3.0788578236881	inhibitor	molregno	962700	COc1cccc(NC(=O)CSc2nc3ccccc3n2C)c1	5800	10
745823	actual	8.06	2.00043451177402	inhibitor	molregno	745823	COc1ccc(Cn2c(S)nnc2c3ccc(OC)cc3)cc1	5062	9
807654	actual	8.068	2.00043451177402	inhibitor	molregno	807654	COc1ccccc1C(=O)N2CCN=C2SCc3cccnc3	5766	4
1096391	predicted	4.54526969944887	3.68894755101135	inhibitor	molregno	1096391	CCOc1ccc2nc(sc2c1)N(Cc3cccnc3)C(=O)C	4675	3
741725	predicted	4.73523003636221	3.77718262182493	inhibitor	molregno	741725	CCOc1cccc2sc(nc12)N(Cc3cccnc3)C(=O)C	4675	3
136782	predicted	4.3045	2.05063102645544	inhibitor	molregno	136782	CCCOc1ccc2[nH]c3cnc(N=C=S)c(COC)c3c2c1	1623	17
620324	predicted	4.33425	2.00043451177402	inhibitor	molregno	620324	CC1CCCc2c1nc3sc(C(=O)N)c(N)c3c2c4occc4	4322	2
620325	predicted	4.33425	2.51176525647068	inhibitor	molregno	620325	NC(=O)c1sc2nc3CCCCCc3c(c4occc4)c2c1N	4322	2
766993	predicted	6.43674216487509	3.55103687314217	inhibitor	molregno	766993	O=C(COc1ccccc1)N2CCN=C2SCc3cccnc3	6270	4
1351578	predicted	4.48510532420874	3.09345733809007	inhibitor	molregno	1351578	OC(=O)Cn1c(SCCNc2ccccc2)nc3ccccc13	8567	2
798491	actual	3	5.03476210625921	enhancer	molregno	798491	Oc1nc(CN2CCOCC2)nc3scc(c4ccccc4)c13	4964	4
1019365	predicted	4.28570813526353	2.73973664355313	inhibitor	molregno	1019365	O=S(=O)(Cc1ccccc1)N2CCn3c(C2)nc4ccccc34	6547	5
1025946	actual	5.406	2.00043451177402	inhibitor	molregno	1025946	CC1(C)Nc2ccccc2N(Cc3ccc(cc3)[N+](=O)[O-])C1=O	6686	2
514463	actual	5.326	2.00043451177402	inhibitor	molregno	514463	CN(C)c1ccc(\C=N\NC(=O)c2ccc3OCOc3c2)cc1	3626	12
1725905	predicted	4.3288201483576	3.72886998048255	inhibitor	molregno	1725905	COc1cc2ncnc(Nc3cccc(CO)c3)c2cc1OC	9582	3
459969	predicted	4.73924113880977	2.66108385514733	inhibitor	molregno	459969	COc1ccc(C2=Nc3nc(C)cc(C)c3C(=O)N2)c(OC)c1	184	2
1578757	predicted	3.06996017414851	5.18742971816514	enhancer	molregno	1578757	Cc1cc(C)c2C(=O)N(CCOC(=O)Nc3ccccc3)Sc2n1	9307	3
1683270	actual	7.039	2.00043451177402	inhibitor	molregno	1683270	CC\C(=N\Nc1nc(cs1)C2=Cc3cccc(OC)c3OC2=O)\C	4489	20
315352	predicted	4.45625	2.98362960029837	inhibitor	molregno	315352	COC(Cc1scnc1C(=O)Nc2nccs2)c3ccc(OC)cc3	2453	2
851423	actual	3	5.01737409606942	enhancer	molregno	851423	CCOC(=O)c1c2ccc(OCC(=O)NN)cc2n3ccccc13	4700	18
952606	actual	5.608	2.00043451177402	inhibitor	molregno	952606	CSc1ccc(NC(=O)Nc2ccc(cc2)C(=O)NCC(=O)O)cc1	5821	16
536936	actual	3	5.03476210625921	enhancer	molregno	536936	CCOc1ccc(cc1OCC)c2nonc2NC(=O)c3occc3	3931	4
1013716	actual	3	4.98262590393058	enhancer	molregno	1013716	COc1ccc(NC(=O)C2=CC(=NS(=O)(=O)N2C)c3occc3)cc1OC	6860	4
911418	actual	3	5.30756086282294	enhancer	molregno	911418	COc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c(OC)c1	6434	5
764546	actual	3	5.0871501757189	enhancer	molregno	764546	COc1ccc(CCNC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])cc1OC	7206	3
931966	actual	3	5	enhancer	molregno	931966	CNS(=O)(=O)c1cccc(c1)C(=O)OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-]	6030	5
1320901	predicted	4.30159718848483	3.15221031567262	inhibitor	molregno	1320901	Br.COCCN1\C(=N\c2cccnc2)\SC=C1c3ccccc3	5630	14
982927	actual	3	8.99995656838041	enhancer	molregno	982927	Cc1nn(c(C)c1NC(=O)Cc2cccs2)c3ccccc3	6109	5
713428	predicted	4.3405	2.8569923617811	inhibitor	molregno	713428	Cc1cccc(N2C(=S)NN=C2c3ccccc3C)c1C	4603	2
1031092	actual	6.049	2.00043451177402	inhibitor	molregno	1031092	CN(C)c1ccc(\C=C\c2nnnn2c3ccccc3)cc1	4162	21
384071	predicted	3.82407304345114	5.92194370849894	enhancer	molregno	384071	Cn1cnc2c(NCCN)nc3cc4ccccc4cc3c12	2912	3
233194	predicted	3.04628357275928	5.26142311375802	enhancer	molregno	233194	CNC(=O)Nc1ccccc1c2nc(C)c([nH]2)c3cccnc3	207	2
455520	predicted	3.27322987174494	5.45646380309019	enhancer	molregno	455520	CC(=O)Nc1ccc(C)c(Nc2nc(c[nH]2)c3cccnc3)c1	3666	3
158467	predicted	3.01181284283783	5.95881147193528	enhancer	molregno	158467	CN(C)CCNc1ccc2nnn3c4ccccc4C(=O)c1c23	770	6
2034761	predicted	5.3515	3.86837603841314	inhibitor	molregno	2034761	COc1ccc(cn1)c2cc3N=CN(C)C(=O)c3c(NC4CC4)n2	10904	2
1179720	predicted	3.11074818478654	5.24755607752322	enhancer	molregno	1179720	COc1ccc(Nc2nc(N)n(n2)c3ccc(cc3)C(=O)O)cc1OC	7654	2
879537	actual	6.039	2.00043451177402	inhibitor	molregno	879537	O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4	555	11
413943	predicted	4.42326263281559	2.7956582734875	inhibitor	molregno	413943	CNc1nc2cc(sc2n3c(C)cnc13)c4cccc(CN)c4	3114	4
2001910	predicted	3.41164604629111	5.4410704991057	enhancer	molregno	2001910	Cc1cscc1c2c[nH]c(CCc3nc4cccc(C)n4n3)n2	11224	2
1752581	predicted	3.04357322877336	5.2650392993569	enhancer	molregno	1752581	Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4CO[P@](=O)(OCc5ccc(cc5)[N+](=O)[O-])O[C@H]4[C@H]3O	3527	2
1752582	predicted	3.04357322877336	5.26662125302554	enhancer	molregno	1752582	Nc1ncnc2c1ncn2[C@@H]3O[C@@H]4CO[P@@](=O)(OCc5ccc(cc5)[N+](=O)[O-])O[C@H]4[C@H]3O	3527	2
1631762	predicted	4.71012476377028	2.91214235065516	inhibitor	molregno	1631762	Nc1ncnc2c1nc(SCc3ccc(cc3)[N+](=O)[O-])n2[C@@H]4O[C@@H]5COP(=O)(O)O[C@H]5[C@H]4O	541	5
1631760	predicted	4.71012476377028	2.91214235065516	inhibitor	molregno	1631760	Nc1ncnc2c1nc(SCc3cccc(c3)[N+](=O)[O-])n2[C@@H]4O[C@@H]5COP(=O)(O)O[C@H]5[C@H]4O	541	5
1609686	predicted	4.4320317712381	3.81578349633549	inhibitor	molregno	1609686	NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=S)NCCc3ccccc3	9441	2
1513506	predicted	3.76169282396815	5.01975870118205	enhancer	molregno	1513506	CC(C)n1cnc2c(Nc3cnccn3)nc(Cc4cnccn4)nc12	9062	7
1218043	predicted	3.70269154734192	5.37893119246377	enhancer	molregno	1218043	Cc1cc(C)c(C(=O)CC(=O)c2cccnc2)c(C)c1	7770	3
715780	predicted	4.49737815077425	3.29160147677697	inhibitor	molregno	715780	CCOc1cc(O)c2C(=O)c3ccccc3N(CC)c2c1	1450	2
1702109	actual	3	5.0871501757189	enhancer	molregno	1702109	Cc1ccc(cc1)S(=O)(=O)O\N=C\2/CCCc3ccccc23	6492	5
92222	predicted	4.69243828547814	3.69016488444129	inhibitor	molregno	92222	COc1cc(cc(OC)c1OC)C(=O)\C=C\c2ccncc2	294	2
521194	predicted	4.69243828547814	2.96389998724676	inhibitor	molregno	521194	COc1ccc(C(=O)\C=C\c2ccncc2)c(OC)c1OC	540	3
943853	predicted	5.39612835727593	2.80427173707635	inhibitor	molregno	943853	COc1ccc(\C=C\C(=O)Nc2sc(C)c(C)c2C(=O)O)cc1	4682	8
968702	actual	5.315	2.00043451177402	inhibitor	molregno	968702	C\C(=C/c1ccccc1)\C=C\2/SC(=O)N(CCCC(=O)O)C2=O	4987	21
792176	actual	3	5.17609125905568	enhancer	molregno	792176	CCOc1ccc(c2ccccc12)S(=O)(=O)NCc3occc3	6117	14
425822	predicted	3	5.13207697746202	enhancer	molregno	425822	COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(O)cc2)cc1	3273	3
2074660	predicted	7.00275	3.30145748727685	inhibitor	molregno	2074660	Cc1ccc(cc1)C2SCC(=O)N2c3ccc(C)cc3	3739	2
2079478	predicted	4.30275	2.86983174210755	inhibitor	molregno	2079478	CN(C)C(c1cccs1)c2c(O)ccc3ccccc23	11520	3
1612657	predicted	3.0853646631799	5.0033763620654	enhancer	molregno	1612657	Fc1ccccc1CN(CC2CCC2)C(=O)c3cc(Br)c[nH]3	9463	2
127144	predicted	3.38252655075103	5.55408784269069	enhancer	molregno	127144	COP(=O)(N1CCCC(=N1)c2ccc(Br)cc2)c3ccccc3	728	17
183702	predicted	3.45170838069069	5.27136038195942	enhancer	molregno	183702	COC[C@@H]1CCCN1C(=O)c2cc(N)c3nc(nn3c2)c4oc(Br)cc4	346	2
183681	predicted	3.45170838069069	5.27136038195942	enhancer	molregno	183681	COC[C@H]1CCCN1C(=O)c2cc(N)c3nc(nn3c2)c4oc(Br)cc4	346	2
379580	predicted	3.19715043061069	5.33022497572693	enhancer	molregno	379580	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Br)cc4)ncnc23	67	6
882863	actual	3	5.50060235056919	enhancer	molregno	882863	Brc1c(OCC(=O)N2CCCCC2)ccc3ccccc13	5527	15
1058098	predicted	4.07784629009307	5.56828802968353	enhancer	molregno	1058098	CN(C)C1CN(c2ccc(Cl)c(Cl)c2)c3ccccc3C1	7111	4
1058102	predicted	4.07784629009307	5.56828802968353	enhancer	molregno	1058102	CN(C)[C@@H]1CN(c2ccc(Cl)c(Cl)c2)c3ccccc3C1	7111	4
313912	predicted	3.09057841681079	5.38467496692041	enhancer	molregno	313912	CCc1c(C)nc(O)c(N(C)C)c1C(=O)c2cc(Cl)cc(Cl)c2	2384	2
1235749	actual	3	5.05217801166507	enhancer	molregno	1235749	CN1CCN(CC1)C(=O)c2oc(CS(=O)(=O)c3c(Cl)cccc3Cl)cc2	606	2
1170646	predicted	4.51848809289553	2.92783852519719	inhibitor	molregno	1170646	Cc1csc(C[C@@]23CNCC[C@@]2(C3)c4ccc(Cl)c(Cl)c4)n1	7587	4
1006818	actual	3	8.99995656838041	enhancer	molregno	1006818	OC(CNCCc1ccc(Cl)cc1)COc2cc(Cl)ccc2Cl	1898	9
385217	predicted	4.28014049421808	3.31509108179761	inhibitor	molregno	385217	NC(=N)NCCC[C@@H](NC(=O)c1oc(cc1)c2ccc(F)c(Cl)c2)C(=O)O	2919	2
62748	predicted	4.37653498242811	3.62306218772144	inhibitor	molregno	62748	CCCc1cc2CCN(C(=O)Nc3cccnc3)c2cc1Cl	1754	3
745433	actual	3	5.6886291709978	enhancer	molregno	745433	Clc1ccc(cc1C(=O)Nc2ccncc2)S(=O)(=O)N3CCCCC3	6604	6
1051643	predicted	4.34453964504352	3.17641339948279	inhibitor	molregno	1051643	CN(C)CCC(=O)NN1c2ccccc2Sc3cc(Cl)ccc13	7088	4
57259	predicted	5.20444500567519	2.807305085649	inhibitor	molregno	57259	CCC1N=C(S)N(Nc2cccc(Cl)c2)C1c3ccccc3	1896	6
989459	actual	6.025	2.00043451177402	inhibitor	molregno	989459	Clc1ccc2[nH]c3c(NCCCN4CCCC4=O)ncnc3c2c1	5326	16
1298227	predicted	5.02102761097322	2.57107199704116	inhibitor	molregno	1298227	OC1CCCC(C1)Nc2cc(Cl)nc(n2)c3c[nH]c4ncccc34	8463	28
546664	predicted	3.01453534164069	5.0852663316279	enhancer	molregno	546664	Cl.Nc1[nH]cnc2c(cnc12)C3NC(CSc4ccc(Cl)cc4)C(O)C3O	1398	2
700714	predicted	3.11258201953293	5.17820605034249	enhancer	molregno	700714	Nc1ncnc2c(c[nH]c12)[C@@H]3N[C@H](CSc4ccc(Cl)cc4)[C@@H](O)[C@H]3O	1398	2
1335785	predicted	4.5495	4.82539959376456	both	molregno	1335785	Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc4ccccc4s3	8483	3
1335784	predicted	4.5495	4.82152175312695	both	molregno	1335784	Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4ccccc4n3	8483	2
1354202	predicted	4.17671358715174	5.20658884257717	both	molregno	1354202	Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4cnccc4c3	8483	2
1354201	predicted	4.17671358715174	5.20658884257717	enhancer	molregno	1354201	Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4ccncc4c3	8483	2
1354200	predicted	4.5495	4.8537657493637	both	molregno	1354200	Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4cccnc4c3	8483	2
545541	predicted	4.28661185701039	2.12933371784616	inhibitor	molregno	545541	Cl.CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c3ccccc3	19	2
41840	predicted	4.38715739610867	3.16475618834309	inhibitor	molregno	41840	CN(CCCc1ccc(Cl)cc1)c2ccc(cc2)C(=O)O	1003	3
772625	actual	3	8.99995656838041	enhancer	molregno	772625	Clc1c(OC(=O)N2CCCCCC2)ccc3ccccc13	5193	24
545711	predicted	4.79125	2.95178100384939	inhibitor	molregno	545711	Br.CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c3ccc(O)cc3	19	3
584817	predicted	4.28493460059395	3.53122172045939	inhibitor	molregno	584817	CCOc1ccc(cc1Cl)C2C(=CNC=C2C(=O)OC)C(=O)OC	4124	2
543226	predicted	4.497	3.36352251429641	inhibitor	molregno	543226	Cl.CN(C)CCSC1c2ccccc2Oc3ccc(Cl)cc13	348	3
1462098	predicted	3.05724319474557	5.14932275406843	enhancer	molregno	1462098	COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1)c2ccccc2O	8884	6
2074607	predicted	4.66290533922259	3.11188540356787	inhibitor	molregno	2074607	CC(C)(C)c1ccc(cc1)C(=O)NNc2c(F)cccc2F	11465	2
914452	predicted	4.70203571428571	3.10699842224284	inhibitor	molregno	914452	Fc1ccc(c(F)c1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3	4978	7
1006756	actual	5.38	2.00043451177402	inhibitor	molregno	1006756	Fc1ccc(cc1F)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3	4978	10
547124	predicted	3.49035602492206	5.11757406732068	enhancer	molregno	547124	Cl.CCCNCc1c(F)cc2C(=O)C(=CN(C3CC3)c2c1F)C(=O)O	125	7
547181	predicted	3.49035602492206	5.11757406732068	enhancer	molregno	547181	Cl.CC(C)NCc1c(F)cc2C(=O)C(=CN(C3CC3)c2c1F)C(=O)O	125	7
320241	predicted	4.39447824790381	2.40646414378275	inhibitor	molregno	320241	CC(C)(C)CC\N=C\1/C(=O)C(=C1c2ccc(cc2)C(F)(F)F)O	2484	2
307777	predicted	4.8824634252597	3.58530586008957	inhibitor	molregno	307777	Nc1ccc(cc1)c2cc(cnc2F)C3CC4CCC3N4	344	3
307692	predicted	4.72445762158334	3.17412331124591	inhibitor	molregno	307692	Nc1cccc(c1)c2cc(cnc2F)C3CC4CCC3N4	344	3
1202858	predicted	4.33490739610867	3.56716661448084	inhibitor	molregno	1202858	Cc1ccc(\C(=N\O)\NCC2CC2)c(Oc3ccc(F)cc3)n1	7699	2
383355	predicted	4.36246017414851	3.18631527943136	inhibitor	molregno	383355	CCOc1c(CC)ccc(NS(=O)(=O)c2ccc(F)cc2)c1C(=O)O	2916	2
180310	predicted	4.82645604639432	3.3358190638259	inhibitor	molregno	180310	CC1=CC2CC(C1)c3c(C2)nc4ccccc4c3N	1569	3
1548454	predicted	4.82645604639432	3.45161178630957	inhibitor	molregno	1548454	CC1=C[C@H]2C[C@@H](C1)c3c(C2)nc4ccccc4c3N	1569	2
765810	actual	6.124	2.00043451177402	inhibitor	molregno	765810	CC(C)(C)c1ccc(cc1)c2oc3ccc(N)cc3n2	5940	10
1698442	actual	3	8.99995656838041	enhancer	molregno	1698442	COc1ccc2cc(ccc2c1)\C(=N\NC(=O)C3CC3)\C	5374	14
736858	actual	5.812	2.00043451177402	inhibitor	molregno	736858	CN1c2ccc(C=O)c3c(C=O)ccc(N(C)C1(C)C)c23	4712	31
457643	predicted	4.43518369300393	2.67655388715143	inhibitor	molregno	457643	OC(=O)CC\C=C/c1nn(c2CCCc12)c3ccccc3	3410	2
763314	actual	5.482	2.00043451177402	inhibitor	molregno	763314	Cc1nc(SCc2ccc(cc2)C(=O)O)nc3CCCCc13	5385	11
947596	predicted	5.15925	3.10811139753058	inhibitor	molregno	947596	COc1cccc(NC(=O)CN2CCSc3ccccc23)c1	5149	10
802957	actual	5.879	2.00043451177402	inhibitor	molregno	802957	COc1ccccc1NC(=O)CN2CCSc3ccccc23	5149	7
1011332	actual	5.317	2.00043451177402	inhibitor	molregno	1011332	Cc1ccc(C)c(SCc2noc(C(=O)NCC=C)c2C(=O)O)c1	4815	7
688233	predicted	4.32988148526665	2.4694796566956	inhibitor	molregno	688233	O[C@@H](CNCCOc1ccccc1)c2ccc(O)c3NC(=O)Sc23	4514	3
945188	actual	3	5.36797678529459	enhancer	molregno	945188	COc1ccc(OC)c(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)c1	4825	3
1002445	actual	3	5.17609125905568	enhancer	molregno	1002445	CC(C)C(NC(=O)\C(=C/c1occc1)\NC(=O)c2occc2)C(=O)O	4769	16
837352	actual	3	6.12338490853968	enhancer	molregno	837352	CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2C3CC(C=C3)C2C(=O)O)cc1	6019	3
231623	predicted	3.07784270725055	5.13430004680076	enhancer	molregno	231623	COC(=O)c1csc(c1OC)S(=O)(=O)N2Cc3ccccc3CC2C(=O)NO	148	3
88499	predicted	3.07784270725055	5.05701344127085	enhancer	molregno	88499	COC(=O)c1csc(c1OC)S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO	148	2
1575186	predicted	3.12144873217261	5.34947047629735	enhancer	molregno	1575186	CCOC(=O)Cc1c(C(=O)OCC)[n+]([O-])c2cc(ccc2[n+]1[O-])C(=O)OC	9299	2
1270084	predicted	4.52425	2.32777686382339	inhibitor	molregno	1270084	[I-].CN(C)c1ccc(\C=C(/C#N)\c2cccc[n+]2C)cc1	7972	3
406407	predicted	4.40608334536929	2.48515142374211	inhibitor	molregno	406407	[Br-].[Br-].CC(=O)c1cc[n+](C\C=C\C[n+]2ccc(\C=N/O)cc2)cc1	3031	2
1011650	actual	5.895	2.00043451177402	inhibitor	molregno	1011650	COc1ccnc(N2CCN(CC2)c3ccccc3)c1C#N	3289	13
281927	predicted	3.4742095730001	5.20523065428659	enhancer	molregno	281927	Nc1ncnc2c1c(cn2C3CCC(O)C3)c4ccccc4	741	5
1383662	predicted	4.30006714551855	3.23535914014813	inhibitor	molregno	1383662	O.Cl.CN(C)CCNC(=O)c1cccc2c(O)c3cnccc3nc12	1946	2
899573	predicted	4.524	2.68500751554543	inhibitor	molregno	899573	COc1ccccc1CNc2cc(ncn2)c3c(C)onc3C	5054	8
10198	predicted	3.17480576415687	5.20939929830343	enhancer	molregno	10198	CN1CCC23[C@H]4Oc5c(O)ccc(CC1[C@@H]2[C@H](C=C4)N=[N+]=[N-])c35	280	3
2005241	predicted	4.59275	2.42094445844455	inhibitor	molregno	2005241	O=C1OC[C@H](Cc2ccccc2)N1c3ccnc(NC4CC4)n3	11112	2
2010061	predicted	4.59275	2.42094445844455	inhibitor	molregno	2010061	O=C1OC[C@@H](Cc2ccccc2)N1c3ccnc(NC4CC4)n3	11112	2
1866203	predicted	4.55403355794384	2.9009569245217	inhibitor	molregno	1866203	Cc1cc(on1)c2cnc(nc2c3ccc(C)s3)N4CCOCC4	10162	2
931920	predicted	5.15028068641812	2.92430928772418	inhibitor	molregno	931920	Oc1ccc(cc1)N2CCN(CC(=O)Nc3sccc3C#N)CC2	5705	16
823027	actual	5.835	2.00043451177402	inhibitor	molregno	823027	Oc1ccccc1N2CCN(CC(=O)Nc3sccc3C#N)CC2	5705	9
2042764	predicted	4.76075	3.13922068940035	inhibitor	molregno	2042764	Oc1ccc(C(=O)NC2CCCNC2)c3nc([nH]c13)c4cccs4	11305	4
2042763	predicted	4.76075	3.13922068940035	inhibitor	molregno	2042763	Oc1ccc(C(=O)N[C@H]2CCCNC2)c3nc([nH]c13)c4cccs4	11305	4
2042785	predicted	4.76075	3.13922068940035	inhibitor	molregno	2042785	Oc1ccc(C(=O)N[C@@H]2CCCNC2)c3nc([nH]c13)c4cccs4	11305	3
995644	predicted	3.36707711471031	5.11589477933264	enhancer	molregno	995644	COc1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1	893	13
585310	predicted	6.001	2.10082754113686	inhibitor	molregno	585310	COc1cc(C=NNc2nc3ccccc3[nH]2)cc(OC)c1OC	3917	2
1682291	actual	6.001	2.00043451177402	inhibitor	molregno	1682291	COc1cc(\C=N/Nc2nc3ccccc3[nH]2)cc(OC)c1OC	3917	20
1679364	actual	6.556	2.00043451177402	inhibitor	molregno	1679364	COc1ccc(\C=N\Nc2nc3ccccc3[nH]2)c(OC)c1OC	3917	23
974195	predicted	5.826	2.00043451177402	inhibitor	molregno	974195	CC(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2	6362	5
62726	predicted	5.10825	2.91330492798855	inhibitor	molregno	62726	CCOC(=O)Nc1cc2OCC(=Nc2c(N)n1)c3cccc(OC)c3	937	2
2019276	predicted	4.33552543135307	2.42671514409904	inhibitor	molregno	2019276	CC(C)c1cc(c(O)cc1O)c2nnc(S)n2c3cccc(c3)S(=O)(=O)N	1578	2
1846196	predicted	4.84883292307097	3.49589597832012	inhibitor	molregno	1846196	Cc1cc2cncn2c(n1)C3CCCCN3C(=O)c4cccs4	10089	5
259810	predicted	4.37475699610286	3.77747325570678	inhibitor	molregno	259810	CNc1ccccc1C[S+]([O-])c2nccn2c3ncccc3C	2146	3
561867	predicted	4.33275580367635	3.38479584348435	inhibitor	molregno	561867	CNc1nc2[nH]c(cc2c3c1ncn3C)c4cccc(CN)c4	3425	4
1072615	predicted	4.49155052150906	2.79129236132258	inhibitor	molregno	1072615	CCCCNc1c(nc2ncccn12)c3ccc4[nH]ncc4c3	7179	13
1338306	predicted	3.72905971825021	5.14700210773396	enhancer	molregno	1338306	CN(C)c1nc2nc3CCN(CC#C)Cc3c(N)c2cc1C#N	8501	2
1987625	predicted	3.80225	6.5658609168004	enhancer	molregno	1987625	C[C@@H](NC(=O)Nc1cc2[nH]nc(C3CC3)c2cn1)c4ccccn4	11149	2
1987528	predicted	3	6.08027674485985	enhancer	molregno	1987528	Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCC4CC4)ncc23	11148	2
2015101	predicted	3.05290739610867	5.99507750798086	enhancer	molregno	2015101	Cc1ncc(C)n2nc(CCc3cn(C)c(n3)c4occc4)nc12	11094	2
774865	predicted	5.722	2.00043451177402	inhibitor	molregno	774865	Oc1ccc(cc1)N2CCN(CC2)c3nnnn3c4ccccc4	5152	11
815613	actual	5.106	2.00043451177402	inhibitor	molregno	815613	Oc1ccccc1N2CCN(CC2)c3nnnn3c4ccccc4	5152	7
25387	predicted	3.62580509132961	5.40371313000071	enhancer	molregno	25387	CCC(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)O	1158	3
1018978	actual	3	5.15806815492241	enhancer	molregno	1018978	Cc1cc(C)n(Cc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)n1	4811	13
584585	predicted	3.0269397147795	5.42880512324615	enhancer	molregno	584585	CS(=O)(=O)c1cnc2ncnn2c1C3CCCN(C3)C(=O)c4ccccn4	4106	3
769192	predicted	4.34396887202873	2.86270113509576	inhibitor	molregno	769192	COCc1cc(C)nc(Sc2nc3N(C)C(=O)N(C)C(=O)c3n2C)c1C#N	4727	9
1444199	predicted	3.19741737500101	5.21553760216623	enhancer	molregno	1444199	COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1OC	8856	3
2001980	predicted	3	5.05674829787693	enhancer	molregno	2001980	Cc1ncc(C)n2nc(CCc3nc(cn3C)c4cncnc4)nc12	11225	2
163526	predicted	3.26812856262312	5.01113937043529	enhancer	molregno	163526	C[C@]12CC[C@]3(C1)C(=CC(=O)c4ccccc34)C[C@@H]2O	350	3
348269	predicted	4.69840026785133	3.22005521216994	inhibitor	molregno	348269	COc1cccc(\C=C\c2cc(OC)cc(OC)c2)c1	180	2
119749	predicted	3.00048212054958	5.05283300584419	enhancer	molregno	119749	COc1ccc(cc1)C(=O)c2cc(OC)c(OC)c(OC)c2	294	83
1821311	predicted	4.40561233593315	2.508654836121	inhibitor	molregno	1821311	Oc1ccc(CCOC(=O)CCc2ccc(O)c(O)c2)cc1O	7926	3
732729	actual	3	5	enhancer	molregno	732729	Cc1cc(Cl)c(OCCCNCc2ccccc2)c(Br)c1.OC(=O)C(=O)O	5719	12
2035263	predicted	3.36412318749893	5.40280495700596	enhancer	molregno	2035263	Brc1ccc(CNc2ccc(cc2)[C@H]3CNCCO3)cc1	10951	3
1426059	predicted	3.12013455853334	5.02092633094262	enhancer	molregno	1426059	Clc1cc(Cl)cc(CNCCCNC(=O)Nc2ccccc2)c1	8784	5
1781282	predicted	3	5.15575452464873	enhancer	molregno	1781282	CO[C@H]1CN(CC[C@H]1NC(=O)c2[nH]c(C)c(Cl)c2Cl)c3nc(C(=O)O)c(s3)C(=O)N	9872	7
376609	predicted	4.7685	3.05179433895082	inhibitor	molregno	376609	CCCCN1C=CC(=O)C(=C1C)Cc2c(Cl)cccc2Cl	2869	2
814017	actual	3	8.99995656838041	enhancer	molregno	814017	CN(CC(O)COc1ccccc1)Cc2cccc(Cl)c2Cl.OC(=O)C(=O)O	5817	5
1323137	predicted	4.4602329612694	3.20628649365525	inhibitor	molregno	1323137	[O-]S(=O)(=O)C(F)(F)F.Clc1ccc2C=C3C(Cc2c1)C[N+]4=C3CCCCC4	8200	2
2093360	predicted	5.24755	4.89938437537288	both	molregno	2093360	CCC(CC)\C=C\1/CCN2C1=NC(=O)c3c(Cl)cccc23	11666	3
965857	actual	3	5.41017446508905	enhancer	molregno	965857	ClC1=C(NCCN2CCCCC2)C(=O)c3ccccc3C1=O	5669	31
1585617	predicted	4.39019851174505	2.91378439729852	inhibitor	molregno	1585617	COc1cc2nc(\C=C\CO)cc(N3CCOCC3)c2cc1Cl	3387	5
550303	actual	5.994	2.00043451177402	inhibitor	drug	CHLORPROMAZINE HYDROCHLORIDE	Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13	48	50
550303	actual	5.994	2.00043451177402	inhibitor	drug	CHLORPROMAZINE HYDROCHLORIDE	Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13	48	50
550303	actual	5.994	2.00043451177402	inhibitor	drug	CHLORPROMAZINE HYDROCHLORIDE	Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13	48	50
550303	actual	5.994	2.00043451177402	inhibitor	drug	CHLORPROMAZINE HYDROCHLORIDE	Cl.CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13	48	50
6216	predicted	4.86872751599596	2.43382021485938	inhibitor	chemblDrug	CHLORPROMAZINE	CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13	48	144
592493	predicted	5.6685	2.55404671944504	inhibitor	molregno	592493	CC1CCCN(C1)C(=O)c2cnc(Nc3ccc(Cl)cc3)nc2	4187	2
2025956	predicted	4.40553556662677	3.04570663891699	inhibitor	molregno	2025956	Cc1cccnc1c2cc(ncc2Cl)N3CCN(CC3)C(=O)CO	11181	2
811192	actual	5.664	2.00043451177402	inhibitor	molregno	811192	Oc1ccccc1N2CCN(CC(=O)Nc3cccnc3Cl)CC2	2405	8
942828	actual	3	5.12240640009291	enhancer	molregno	942828	Nc1nc2OC(CCl)Cc2c3c(C#N)c(nc(N)c13)N4CCCCC4	5135	9
1982256	predicted	4.61275	2.37291326394387	inhibitor	molregno	1982256	CN(C)S(=O)(=O)Nc1cc(Nc2ncccc2c3cc(N)nc(C)n3)cnc1Cl	10896	3
404589	predicted	4.33789839997677	3.91013110833473	inhibitor	molregno	404589	CC1=C(Cc2c(F)cccc2F)N=C(NC1=O)N3CCCCC3	3043	2
404493	predicted	4.33014839997677	3.93754340598393	inhibitor	molregno	404493	CC1CCCN(C1)C2=NC(=CC(=O)N2)Cc3c(F)cccc3F	3043	2
404473	predicted	4.33014839997677	3.9491047029721	inhibitor	molregno	404473	CC1CCCCN1C2=NC(=CC(=O)N2)Cc3c(F)cccc3F	3044	2
404495	predicted	4.33014839997677	4.01390318462619	inhibitor	molregno	404495	CC1CCN(CC1)C2=NC(=CC(=O)N2)Cc3c(F)cccc3F	3043	2
404500	predicted	4.33014839997677	3.9491047029721	inhibitor	molregno	404500	Fc1cccc(F)c1CC2=CC(=O)NC(=N2)N3CCCCCC3	3043	2
546946	predicted	4.49325	3.31368334189422	inhibitor	molregno	546946	Cl.CC(C)(CF)N1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CC(N)C3	182	13
551899	predicted	4.6475	3.63971525814565	inhibitor	molregno	551899	Cl.CC(CF)(CF)N1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3	1154	12
363779	predicted	4.66533873888969	3.04804579174455	inhibitor	molregno	363779	C[C@@H]([C@H](N)C(=O)N1CCCC1)c2onc(n2)c3ccc(OC(F)(F)F)cc3	2783	3
627674	predicted	3.21788261278069	5.02755224357696	enhancer	molregno	627674	CNS(=O)(=O)CCCN1C(=S)N(C(=O)C1(C)C)c2ccc(C#N)c(c2)C(F)(F)F	4369	2
200880	predicted	3	5.00555126078933	enhancer	molregno	200880	CC(C)CC(N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO	778	9
2093128	predicted	4.38940428100778	2.0631801551258	inhibitor	molregno	2093128	CCN1C=C(C(=O)C)C(=O)c2cc(F)c(cc12)N3CCCC3	11658	3
980326	predicted	5.19446122354178	3.54640301057258	inhibitor	molregno	980326	Fc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3	4978	7
759961	predicted	4.57611243346532	3.27259328762219	inhibitor	molregno	759961	Fc1ccc(cc1)S(=O)(=O)Nc2ccccc2N3CCCCC3	6367	11
984790	actual	5.682	2.00043451177402	inhibitor	molregno	984790	Fc1ccccc1S(=O)(=O)Nc2ccc(cc2)N3CCCCC3	4978	14
989717	actual	4.541	2.00043451177402	inhibitor	molregno	989717	COc1ccccc1N2CCN(CC2)S(=O)(=O)c3cccc(F)c3	5206	2
587838	predicted	4.3847265673487	3.33716784877762	inhibitor	molregno	587838	CC(C)[C@@H](CO)Nc1ccnc2c(cnn12)c3ccccc3F	4116	3
686738	predicted	3	5.47894567977341	enhancer	molregno	686738	Cc1cc(n[nH]1)C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2	4488	3
2005944	predicted	3.26019387441968	6.97903403475601	enhancer	molregno	2005944	CN1C(=N)N[C@@](C)(CS1(=O)=O)c2cc(NC(=O)c3cnc(C)cn3)ccc2F	10928	3
1242169	actual	3	5.15806815492241	enhancer	molregno	1242169	[Br-].OC1(C[N+](=C2CCCCN12)c3ccccc3)c4cccs4	7796	2
944258	actual	5.83	2.00043451177402	inhibitor	molregno	944258	CCn1c(nc2ccccc12)c3ccc(cc3)N(C)C	750	28
988253	predicted	5.842	2.00043451177402	inhibitor	molregno	988253	CC(C)n1cnc2cc(NCc3ccccc3O)ccc12	5234	7
727087	actual	3	4.98262590393058	enhancer	molregno	727087	COc1ccc2nc(N3CCC(C)CC3)c(cc2c1)C#N	4770	26
2023814	predicted	4.69166808333535	3.18553823780196	inhibitor	molregno	2023814	CC(Cc1ccc(cc1)C#Cc2cnn(C)c2)NC(=O)C	11083	2
986108	actual	5.407	2.00043451177402	inhibitor	molregno	986108	CCCn1cnc2cc(NCc3ccccc3O)ccc12	5981	8
114398	predicted	3.76225	5.00647574973385	enhancer	molregno	114398	CCCCN1c2ccccc2N(C)C(=O)c3cccnc13	2108	2
823551	actual	4.666	2.00043451177402	inhibitor	molregno	823551	O=C(Nc1ccc(cc1)N2CCCCC2)c3cccnc3	5716	17
427076	predicted	4.55193770055876	4.18655940741235	inhibitor	molregno	427076	Nc1ccccc1NC(=O)c2ccc(cc2)N3CCOCC3	3293	13
1140789	predicted	4.34099458483333	3.01045690780673	inhibitor	molregno	1140789	O=C(NC1=CC(=CNC1=O)c2ccncc2)C3CCCCC3	7447	2
1993145	predicted	4.525	3.78514078910456	inhibitor	molregno	1993145	O=C(NC1CCCCC1)c2cc(Oc3cccnc3)ccn2	259	2
1385478	predicted	4.56955119211316	3.54877203658402	inhibitor	molregno	1385478	Cc1nc2cc(ccc2s1)N3C[C@@]4(CN5CCC4CC5)OC3=O	2699	2
575699	predicted	4.41485089646776	2.98863901729975	inhibitor	molregno	575699	CN(C)CCn1cc(c2cccnc12)S(=O)(=O)c3ccccc3	4043	2
1478193	predicted	4.34339245614749	3.44452536736809	inhibitor	molregno	1478193	CN(C)CCc1cn(c2ccncc12)S(=O)(=O)c3ccccc3	8940	2
1104895	predicted	4.33425	3.28294302876119	inhibitor	molregno	1104895	CCC1(C)Cc2ccccc2c3nc(SCC(=O)N)nc(O)c13	7337	5
768414	actual	4.669	2.00043451177402	inhibitor	molregno	768414	O=C(CNC(=O)c1cccs1)N2CCN(CC2)c3ccccc3	1110	4
724532	actual	3	5.57540779655652	enhancer	molregno	724532	COc1ccc(cc1)C(=O)Nc2ccc(NC(=O)C(C)C)nc2	4816	6
932479	actual	5.746	2.00043451177402	inhibitor	molregno	932479	CC(N1CCc2ccccc12)C(=O)Nc3ccc(cc3)S(=O)(=O)N	6861	4
1103663	actual	5.383	2.00043451177402	inhibitor	molregno	1103663	Oc1ccccc1N2CCN(CC2)C(=O)CNC(=O)c3cccs3	1110	4
890222	actual	5.931	2.00043451177402	inhibitor	molregno	890222	CCN(CCNS(=O)(=O)c1ccc2nc(O)sc2c1)c3ccccc3	4988	10
846036	actual	5.133	2.00043451177402	inhibitor	molregno	846036	CN(C)c1ccc(CNS(=O)(=O)c2ccc3SCC(=O)Nc3c2)cc1	6852	5
1697714	actual	3	5.17609125905568	enhancer	molregno	1697714	COc1ccc(CC(=O)NCC(=O)N\N=C\c2oc(C)cc2)cc1	6939	2
1084466	actual	3	8.99995656838041	enhancer	molregno	1084466	CN1C(=O)NC(C2=C1CC(C)(C)CC2=O)c3ccccc3[N+](=O)[O-]	7392	5
736771	actual	5.653	2.00043451177402	inhibitor	molregno	736771	Oc1ccccc1N2CCN(CC2)C(=O)CNC(=O)c3occc3	1110	5
970481	actual	3	5.38886035082012	enhancer	molregno	970481	COCCN(CCOC)C(=O)c1cc2C(=O)N3C=CC=CC3=Nc2s1	4586	21
262435	predicted	3.02244976231624	5.3138663371595	enhancer	molregno	262435	CC(=O)O[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C3(C1)SCCS3	1562	2
961847	actual	5.557	2.00043451177402	inhibitor	molregno	961847	Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c3ccc(cc3)S(=O)(=O)N	7015	3
744394	predicted	5.505	2.00043451177402	inhibitor	molregno	744394	COc1cccc(NC(=O)NNC(=O)CCc2ccc(O)c(O)c2)c1	6551	7
712480	predicted	3.04360602492206	6.76555779943141	enhancer	molregno	712480	CC(=O)N(N(C(=O)C)S(=O)(=O)c1ccc(C)cc1)c2nc(C)c(s2)C(=O)C	4598	3
764456	actual	3	4.98262590393058	enhancer	molregno	764456	COc1cc(\C=C(/C#N)\C(=O)NCC2CCCO2)c(cc1OC)[N+](=O)[O-]	5562	13
2076770	predicted	4.53084664408718	3.1448053997747	inhibitor	molregno	2076770	OC[C@H]1N\C(=N/OC(=O)Nc2cccc3ccccc23)\[C@H](O)[C@@H](O)[C@@H]1O	3275	3
916739	predicted	4.54891039486147	2.79155804965916	inhibitor	molregno	916739	Cc1ccc2[nH]c(SCC(=O)c3cc(C)n(C)c3C)nc2c1	6279	5
747845	predicted	4.6087118533479	2.62840650790524	inhibitor	molregno	747845	Cl.Cc1ccn2c(NC3CCCC3)c(nc2c1)c4cccs4	4906	24
1039502	predicted	4.82842590658942	2.0631801551258	inhibitor	molregno	1039502	Cc1ccn2c(NC3CCCC3)c(nc2c1)c4cccs4	4906	2
849487	actual	6.169	2.00043451177402	inhibitor	molregno	849487	C1CCC(CC1)Nc2c(nc3ccccn23)c4cccs4	4906	11
426988	predicted	3.02244976231624	5.24107783822488	enhancer	molregno	426988	C1CNC[C@H](C1)Nc2cccc(n2)c3cnc4ccccn34	3313	2
469402	predicted	4.32416866086859	3.20478620111419	inhibitor	molregno	469402	CN1CCN(CC1)c2cc(cc(N)n2)c3ccc(cc3)C#N	788	2
2034782	predicted	4.86118369300393	3.38390725935615	inhibitor	molregno	2034782	CC(C)Nc1nc(cc2N=CN(C)C(=O)c12)c3ccc(C)nc3	10904	2
616759	predicted	5.37775	2.84099650715218	inhibitor	molregno	616759	CC(C)COc1ccc(cn1)c2n[nH]c(n2)c3ccnc(C)c3	4286	3
616907	predicted	4.54766837100161	3.57620067128217	inhibitor	molregno	616907	CC(C)COc1cc(ccn1)c2nc(n[nH]2)c3ccnc(C)c3	4286	3
459645	predicted	4.50575	2.96847129543171	inhibitor	molregno	459645	Nc1ncnc2c1c(cn2[C@H]3CN[C@H](CO)C3)c4ccccc4	864	2
282860	predicted	4.50575	2.96847129543171	inhibitor	molregno	282860	Nc1ncnc2c1c(cn2[C@@H]3CN[C@@H](CO)C3)c4ccccc4	864	2
459510	predicted	4.50575	2.96847129543171	inhibitor	molregno	459510	Nc1ncnc2c1c(cn2[C@@H]3CN[C@H](CO)C3)c4ccccc4	864	2
283208	predicted	4.50575	2.96847129543171	inhibitor	molregno	283208	Nc1ncnc2c1c(cn2[C@H]3CN[C@@H](CO)C3)c4ccccc4	864	2
1679895	actual	5.443	2.00043451177402	inhibitor	molregno	1679895	CN(C)c1ccc(\C=N\NC(=O)CNC(=O)c2ccncc2)cc1	5352	5
2087602	predicted	4.49821529365335	2.27577917956916	inhibitor	molregno	2087602	CC(C)(C)c1onc(NC(=O)Nc2ccc(cc2)c3cc(N)on3)c1	11596	2
850014	actual	3	5.01737409606942	enhancer	molregno	850014	COc1cc(ccc1N=C(S)N2CCN(CC2)c3ccccn3)[N+](=O)[O-]	6320	13
807360	predicted	4.55775286069292	2.47897799016452	inhibitor	molregno	807360	Cc1ccc2nc(NC(=O)C3CCN(CC3)S(=O)(=O)c4c[nH]cn4)sc2c1	5053	8
703260	predicted	3.01501093593772	5.09298784297873	enhancer	molregno	703260	CN1C(=NS(=O)(=O)c2ccccc12)N3CCN(Cc4ccc(s4)[N+](=O)[O-])CC3	4545	2
607470	predicted	3.19897000433602	6.27187445606344	enhancer	molregno	607470	NC1=NC(=O)C2C(N=C(N2C3O[C@H](CO)[C@@H](O)[C@H]3O)c4ccccc4)C(=O)N1	271	2
1585338	predicted	4.477	3.63767442436453	inhibitor	molregno	1585338	NC1=NC(=S)NC2=C1C3CCCCCN3C(=O)N2c4ccccc4	9355	2
1566376	predicted	4.64675	2.00043451177402	inhibitor	molregno	1566376	Cc1cncn1CCCNC(=S)Nc2cc3ccccc3cn2	9229	2
1566379	predicted	4.64675	2.00043451177402	inhibitor	molregno	1566379	Cc1cncn1CCCNC(=S)Nc2nccc3ccccc23	9229	2
1566378	predicted	4.6365	2.40527307340261	inhibitor	molregno	1566378	Cc1cncn1CCCNC(=S)Nc2ccc3ccccc3n2	9229	2
1566364	predicted	4.57895369805433	2.4694796566956	inhibitor	molregno	1566364	Cc1cncn1CCCNC(=S)Nc2ccc3cccnc3c2	9229	2
603398	predicted	4.41825	2.45754770758287	inhibitor	molregno	603398	Cc1[nH]c2nc(N)nc(N)c2c1Sc3ccc4CCCCc4c3	4219	3
603396	predicted	4.41825	3.0870478587427	inhibitor	molregno	603396	Cc1[nH]c2nc(N)nc(N)c2c1Sc3cccc4CCCCc34	4219	3
603953	predicted	4.557	3.26592256223292	inhibitor	molregno	603953	Nc1nc(N)c2c(CSc3cccc4CCCCc34)c[nH]c2n1	4218	3
603954	predicted	4.557	3.4312608129387	inhibitor	molregno	603954	Nc1nc(N)c2c(CSc3ccc4CCCCc4c3)c[nH]c2n1	4218	2
53303	predicted	4.33425	3.7576363711837	inhibitor	molregno	53303	CCCCc1cc(nc(c1)c2ccc(N)cc2)C(=O)Nc3nn[nH]n3	1292	2
1981776	predicted	3	5.41765035853423	enhancer	molregno	1981776	Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4cncc(N)n4	9484	2
1981691	predicted	3	5.14574089025651	enhancer	molregno	1981691	Cc1nc(N)nc2N(C3CCCC3)C(=O)C(=Cc12)c4cnc(N)cn4	9484	2
537750	predicted	3.06168443485183	5.06410894868378	enhancer	molregno	537750	NS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCNC3)nc4C=CNC(=O)c24)c1.OC(=O)C(F)(F)F	3942	2
926170	predicted	5.448	2.00043451177402	inhibitor	molregno	926170	Cl.COc1cc(ccc1O)C#CC#CCN2CCCCC2	5516	19
926170	predicted	5.448	2.00043451177402	inhibitor	molregno	926170	Cl.COc1cc(ccc1O)C#CC#CCN2CCCCC2	5516	19
926170	predicted	5.448	2.00043451177402	inhibitor	molregno	926170	Cl.COc1cc(ccc1O)C#CC#CCN2CCCCC2	5516	19
110738	predicted	4.67502192950547	2.73261542545198	inhibitor	molregno	110738	Cc1cccc(c1)[C@H]2CNCCc3cc(O)c(O)cc23	19	2
1349745	predicted	4.51477242280283	2.40527307340261	inhibitor	molregno	1349745	CC(C)(C)c1ccc(Nc2ccccc2C(=O)O)cc1	8561	3
1348199	predicted	4.33425	2.40527307340261	inhibitor	molregno	1348199	CC(C)(C)c1ccc(Nc2ccc(cc2)C(=O)O)cc1	8563	3
404423	predicted	4.37599080584436	3.13481134919766	inhibitor	molregno	404423	CCN1CC(Cc2ccc(O)cc12)c3ccc(O)cc3	3019	3
2079432	predicted	5.70625033481417	2.6970614683278	inhibitor	molregno	2079432	CCCCC1=Cc2c(C(=O)O1)c3ccccc3n2CC	11516	2
594856	predicted	4.38367061786209	2.91864576668579	inhibitor	molregno	594856	CCCCN1C(=CC2=CC(=O)C=C3OC(=CC1=C23)C)C	4174	2
469650	predicted	4.45242973792823	2.8325214847253	inhibitor	molregno	469650	Cc1oc(cc1)[C@H]2SCC(=O)N2CCc3ccc(C)cc3	3508	2
815549	actual	7.783	2.00043451177402	inhibitor	molregno	815549	CC(C)Cc1csc(NC(=O)c2cccc(C)c2)c1C(=O)O	5079	12
104981	predicted	4.28875	3.707791700355	inhibitor	molregno	104981	CCN(CC)Cc1cccc2Oc3ccccc3S(=O)(=O)c12	2078	2
186380	predicted	4.6525	3.80820960655765	inhibitor	molregno	186380	COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)nc1	971	18
761912	actual	3	5.03476210625921	enhancer	molregno	761912	Cc1ccc(cc1)S(=O)(=O)Cc2oc(cc2)C(=O)N3CCCC3	6102	4
913044	actual	3	5	enhancer	molregno	913044	COc1cccc2C=C(C(=O)OC3CCN(C)CC3)C(=O)Oc12	6751	7
1531413	predicted	3.03367464347436	5.32625483155344	enhancer	molregno	1531413	COc1nc(Cl)nc(C)c1NC2=NC(=CN([C@@H](COCCF)C3CC3)C2=O)Br	9143	2
1086613	actual	6.238	2.00043451177402	inhibitor	molregno	1086613	CC(C(=O)N1CCN(CC1)c2ccc(F)cc2)n3ncc(Br)c3C	7302	4
778700	actual	6.129	2.00043451177402	inhibitor	molregno	778700	CC(=O)N1CCN(CC1)c2ccc(NCc3oc(Br)cc3)cc2	6755	6
1952824	predicted	4.52947615428029	3.08157966471284	inhibitor	molregno	1952824	ONC(=O)CCCCCC(=O)NCc1ccc2cc(Br)ccc2n1	10769	7
1975375	predicted	3.05413775252855	5.361431769059	enhancer	molregno	1975375	CN1CCN(CC1)c2cc(NCc3cccnc3)n4ncc(Br)c4n2	11119	2
685705	predicted	3.05145555735496	5.14148106377666	enhancer	molregno	685705	Cc1ccc(Cc2sc(nc2Br)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1	3847	2
1170741	predicted	3.10782816183916	5.1262886547493	enhancer	molregno	1170741	Cc1nc(C)n(C[C@@]23CNCC[C@@]2(C3)c4ccc(Cl)c(Cl)c4)n1	7588	4
1170742	predicted	3.10782816183916	5.1262886547493	enhancer	molregno	1170742	Cc1nc(C)n(CC23CNCC[C@@]2(C3)c4ccc(Cl)c(Cl)c4)n1	7588	10
830171	actual	3	5.17609125905568	enhancer	molregno	830171	CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl	5297	5
406600	predicted	3.02580535922824	5.35612429516093	enhancer	molregno	406600	NCC1CC2CCC1N(C2)c3ccnc4cc(Cl)ccc34	3099	3
936370	actual	5.939	2.00043451177402	inhibitor	molregno	936370	CCc1noc(C)c1C(=O)Nc2cc(Cl)ccc2N3CCCC3	6560	9
1201399	predicted	3.96335622803514	5.09791236376665	enhancer	molregno	1201399	CCC(CC)N\C(=N/O)\c1ccc(Oc2ccc(Cl)cc2)nc1	7681	2
520965	predicted	4.97868202077834	3.31872655811988	inhibitor	molregno	520965	CC(C)[C@@H]1O\C(=N/c2ccc(C#N)c(Cl)c2C)\N3CC[C@@H](O)[C@@H]13	3693	2
1949347	predicted	4.31283522111115	2.46879923596306	inhibitor	molregno	1949347	Cl.NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c4cccc(Cl)c4	10761	3
461025	predicted	4.65602084357288	2.51176525647068	inhibitor	molregno	461025	CCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O	3680	2
765313	actual	3	5.01737409606942	enhancer	molregno	765313	COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1Cl	6426	5
890805	actual	3	5	enhancer	molregno	890805	COc1cc(N=C(S)NCCc2ccc(cc2)S(=O)(=O)N)c(OC)cc1Cl	6497	10
617639	predicted	4.43373500216801	2.63609019694886	inhibitor	molregno	617639	OC(=O)[C@@]1(C[C@@H]1C2CCCCC2)NS(=O)(=O)c3ccc(s3)n4cc(Cl)cn4	4298	2
1974491	predicted	4.6875	3.70054975238573	inhibitor	molregno	1974491	CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCCC3)ncc1Cl	10925	2
433157	predicted	5.13772718523608	3.75031502592562	inhibitor	molregno	433157	O[C@@H]1[C@@H](CCl)O[C@H]([C@@H]1O)n2cnc3c(N[C@H]4C[C@@H]5C[C@@H]4C6SC56)ncnc23	67	2
255855	predicted	4.519	2.49912616311007	inhibitor	molregno	255855	CNc1nc(Cl)nc2c1ncn2CC(COC(=O)Nc3ccccc3)COP(=O)(O)O	838	2
352614	predicted	4.3129858765471	3.16490050252531	inhibitor	molregno	352614	N\C(=N/C(=O)c1nc(Cl)c(N)nc1N)\NCCCCc2ccc(cc2)C(=O)O	2696	3
1070045	predicted	4.46427871762753	3.20112408171024	inhibitor	molregno	1070045	CC(C)C1(CCCC2=CC(=O)OC3=C2C(=O)NC(=N3)C(F)F)CC1	7158	2
1732714	predicted	4.4315	2.78093279731267	inhibitor	molregno	1732714	CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]3CO[C@@H]([C@@H](N)C3)c4cc(F)ccc4F.OC(=O)C(F)(F)F	9644	3
2025468	predicted	4.31657969124422	2.99672049353633	inhibitor	molregno	2025468	CC(C)[C@H](CO)NCc1nccc(n1)c2ccc(cc2)C(F)(F)F	11226	2
135462	predicted	3.25002410047077	4.98406796700633	enhancer	molregno	135462	C[C@H](NCc1ccc(NCc2cccc(F)c2)cc1)C(=O)N	1990	5
1201000	predicted	3.84925	4.98167348895096	enhancer	molregno	1201000	CCC(CC)N\C(=N/O)\c1cccnc1Oc2ccccc2F	7723	2
768024	actual	3	5.15806815492241	enhancer	molregno	768024	CCn1c2ccc(F)cc2c3nnc(SCCN4CCOCC4)nc13	7384	6
1587080	predicted	3	5.35304100491786	enhancer	molregno	1587080	CC(=O)N1CCN(CC1)C(=S)SCc2cn(Cc3ccccc3F)nn2	9118	2
1587081	predicted	3	5.27580794754578	enhancer	molregno	1587081	CC(=O)N1CCN(CC1)C(=S)SCc2cn(Cc3ccc(F)cc3)nn2	9118	2
819727	predicted	3.02080898713685	5.00456889543234	enhancer	molregno	819727	OC(=O)C(F)(F)F.C(Nc1ccc(cc1)N2CCOCC2)c3ccccc3	6920	10
984606	predicted	4.39845198707324	2.57616549727642	inhibitor	molregno	984606	CN(C)c1ccc(NC(=O)COc2ccc(C)cc2)cc1	5449	8
951422	actual	5.627	2.00043451177402	inhibitor	molregno	951422	COc1ccc(cc1)N2CCN(CC2)C(=O)Cc3cccs3	6578	2
912622	actual	3	5.34748739690298	enhancer	molregno	912622	CCc1c(C)nc(SCC(=O)c2ccc(C)c(C)c2)nc1O	4821	6
1439646	predicted	4.28531714551855	3.05343987093087	inhibitor	molregno	1439646	CCOc1cccc(Oc2ccnc(c2)N3CCOCC3)c1	4153	2
262727	predicted	4.32796968632009	3.44154295457782	inhibitor	molregno	262727	COc1ccc(cc1OC)C#CCO\N=C\2/CN3CCC2C3	1917	6
886635	actual	6.032	2.00043451177402	inhibitor	molregno	886635	COc1cc(\C=C\2/SC(=NC2=O)N3CCC(C)CC3)ccc1O	4722	17
859302	predicted	5.03174193548387	3.18188172725879	inhibitor	molregno	859302	CCOc1cc(\C=C\2/SC(=NC2=O)N3CCCCC3)ccc1O	4722	13
786422	actual	3	5.0871501757189	enhancer	molregno	786422	COc1ccc(CN=C(S)Nc2cc(OC)ccc2OC)cc1	6379	4
875319	actual	5.136	2.00043451177402	inhibitor	molregno	875319	COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccccc3	5206	5
761144	actual	3	5.10473535052001	enhancer	molregno	761144	CN(CC(=O)NC1CCCc2ccccc12)S(=O)(=O)c3cccs3	6377	3
1031096	actual	3	5.10473535052001	enhancer	molregno	1031096	COc1ccc(OC)c(c1)C(=O)c2nc3CCCCCc3n2O	6013	5
110972	predicted	3.0747104085697	5.39873005718927	enhancer	molregno	110972	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])C[n+]3cccc(C)c3	1210	5
933624	actual	3	5.75332766665861	enhancer	molregno	933624	COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O	6727	7
941105	actual	3	5.10473535052001	enhancer	molregno	941105	CCN(C1CCS(=O)(=O)C1)C(=O)COc2cccc3cccnc23	5410	8
734743	actual	5.37	2.00043451177402	inhibitor	molregno	734743	CC(C)NC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O	4815	7
1822508	predicted	3	5.22818931085029	enhancer	molregno	1822508	OC(=O)C1[C@H]2CC[C@H](O2)C1C(=O)Nc3ccc(cc3)S(=O)(=O)NC4CC4	9865	4
262514	predicted	4.81615	3.7076292747724	inhibitor	molregno	262514	SC[C@@H](Cc1ccccc1)NC(=O)CCc2cccnc2	2034	2
674701	actual	6.435	2.00043451177402	inhibitor	chemblDrug	PROMETHAZINE HYDROCHLORIDE	Cl.CC(CN1c2ccccc2Sc3ccccc13)N(C)C	4553	24
674701	actual	6.435	2.00043451177402	inhibitor	chemblDrug	PROMETHAZINE HYDROCHLORIDE	Cl.CC(CN1c2ccccc2Sc3ccccc13)N(C)C	4553	24
674701	actual	6.435	2.00043451177402	inhibitor	chemblDrug	PROMETHAZINE HYDROCHLORIDE	Cl.CC(CN1c2ccccc2Sc3ccccc13)N(C)C	4553	24
674701	actual	6.435	2.00043451177402	inhibitor	chemblDrug	PROMETHAZINE HYDROCHLORIDE	Cl.CC(CN1c2ccccc2Sc3ccccc13)N(C)C	4553	24
674420	actual	5.891	2.00043451177402	inhibitor	drug	PROMAZINE HYDROCHLORIDE	Cl.CN(C)CCCN1c2ccccc2Sc3ccccc13	48	24
674420	actual	5.891	2.00043451177402	inhibitor	drug	PROMAZINE HYDROCHLORIDE	Cl.CN(C)CCCN1c2ccccc2Sc3ccccc13	48	24
16391	predicted	5.16825	3.04024168559823	inhibitor	drug	PROMAZINE	CN(C)CCCN1c2ccccc2Sc3ccccc13	48	63
800527	actual	5.751	2.00043451177402	inhibitor	molregno	800527	CN(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1	4688	16
788954	predicted	5.16091707491416	2.43711050151182	inhibitor	molregno	788954	CCN(CC)c1ccc(cc1)c2nc3cnccc3n2C	750	19
225060	predicted	4.42014993649403	2.59981088599853	inhibitor	molregno	225060	CCN(CC)c1[nH]c(C)nc2cc(nc12)c3ccccc3	1514	2
1989362	predicted	3.38301361066792	5.33356161672671	enhancer	molregno	1989362	Cc1ccc(Nc2ccc(CC[C@H]3COC(=N3)N)cc2)nc1	10935	2
1015070	predicted	4.43568970745434	2.84713251928544	inhibitor	molregno	1015070	CN1CCN(C(=O)Nc2cccc(C)c2C)c3cccnc13	5089	3
944581	predicted	4.58161895589431	2.64491333859493	inhibitor	molregno	944581	CN1CCN(C(=O)Nc2cc(C)ccc2C)c3cccnc13	5089	2
91807	predicted	4.28092101961446	2.74796970743221	inhibitor	molregno	91807	Nc1ncc(Cc2cc(CC=C)c(O)c(CC=C)c2)c(N)n1	565	11
1611962	predicted	4.87787815077426	3.44629822312203	inhibitor	molregno	1611962	Nc1cccc(n1)C(=O)Nc2ccccc2N3CCCCC3	8499	4
2018187	predicted	3.17315796475275	5.21761518823335	enhancer	molregno	2018187	O=C(Nc1cc2ccc(cc2cn1)N3CCNCC3)C4CC4	11000	2
932537	predicted	4.29372718523608	2.3506959154287	inhibitor	molregno	932537	Cc1ccc2nc3c(O)n(CCN4CCOCC4)cnc3c2c1	5613	7
473315	predicted	4.93994919998839	2.43063748359231	inhibitor	molregno	473315	CC(C)(C)NS(=O)(=O)c1cccc(c1)c2ccc3[nH]nc(N)c3c2	3400	2
473316	predicted	4.83025	2.43063748359231	inhibitor	molregno	473316	CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2ccc3[nH]nc(N)c3c2	3400	3
1835067	predicted	3.07119349815004	5.01626888678386	enhancer	molregno	1835067	CC(C)CN1C(=O)N(C)c2ccc(cc12)C(=O)c3cnn(C)c3O	10032	2
1835071	predicted	3.07119349815004	5.01626888678386	enhancer	molregno	1835071	CN1C(=O)N(c2cc(ccc12)C(=O)c3cnn(C)c3O)C(C)(C)C	10033	2
1835077	predicted	3.07119349815004	5.01626888678386	enhancer	molregno	1835077	CCN1C(=O)N(C(C)C)c2cc(ccc12)C(=O)c3cnn(C)c3O	10033	2
1024024	actual	3	5.06963592814139	enhancer	molregno	1024024	COc1ccc(NC(=O)CC2SC(=NC2=O)NCC3CCCO3)c(c1)[N+](=O)[O-]	6498	6
601006	predicted	4.41209270725055	2.75390716780183	inhibitor	molregno	601006	CC(C)c1cccc(C)c1Sc2oc3nc(N)nc(N)c3c2C	1996	4
1543756	predicted	4.34759186924714	3.1066308458971	inhibitor	molregno	1543756	CC1=CC(C)(C)n2c(O)c(N=NC(=N)S)c3c(C)c(C)cc1c23	6544	3
858253	predicted	4.37314805086087	2.49818483845649	inhibitor	molregno	858253	O=C(N1CCC[C@@]2(CCN(C2)c3ccccc3)C1)c4csnn4	6228	5
839469	predicted	4.54323699338771	3.33028307936369	inhibitor	molregno	839469	CC(C)c1ccc(cc1)c2ncc(CSc3nnc(C)n3C)s2	4947	18
1240404	actual	3	5	enhancer	molregno	1240404	CCN(CC)c1nc(nc2N(CC)C(=S)Sc12)c3ccccc3	7802	2
1274182	predicted	5.05393937264017	3.30761488159045	inhibitor	molregno	1274182	N=C(Nc1ccccc1)SCCCSC(=N)Nc2ccccc2	8007	2
363412	predicted	3.11880927771128	5.27973049073779	enhancer	molregno	363412	COc1ccc(CCn2nnn[n+]2c3ccc(C)c(C)c3)cc1	2777	2
363515	predicted	3.09504742216902	5.1246508272478	enhancer	molregno	363515	COc1ccc(CCn2nnn[n+]2c3cccc(C)c3C)cc1	2777	3
1360083	predicted	4.43012815077426	3.27303482707544	inhibitor	molregno	1360083	Cl.Nc1ncnc2c1c(nn2CC3CCNCC3)c4ccccc4	8618	2
316084	predicted	4.82629100976647	3.21185528124664	inhibitor	molregno	316084	C1CCC(CC1)Nc2[nH]c(Nc3ccccc3)nc4ncnc24	2466	4
1965392	predicted	4.30395413811336	2.5591526400288	inhibitor	molregno	1965392	Cl.Cl.Nc1nc(CN2CCN(CC2)C(=O)c3cc4ccccc4[nH]3)c[nH]1	10654	2
1845999	predicted	4.38767796525821	2.98266027673096	inhibitor	molregno	1845999	Cl.Cc1[nH]nc(c2nc3ccccc3[nH]2)c1C(=O)NC4CCCNC4	10085	4
2085030	predicted	3	5.24273555090461	enhancer	molregno	2085030	NC1=Nc2[nH]c(CCSCCC(=O)NCc3cccnc3)cc2C(=O)N1	11550	3
2085031	predicted	3	5.24273555090461	enhancer	molregno	2085031	NC1=Nc2[nH]c(CCSCCC(=O)NCc3ccncc3)cc2C(=O)N1	11550	3
1361271	predicted	3.29647129862069	5.53487531626052	enhancer	molregno	1361271	Cc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1c3nc4cnccc4s3	8483	2
1361355	predicted	3.19684797677964	4.98974959874905	enhancer	molregno	1361355	Cn1cc(Nc2ncc(C(=O)N)c(N[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3C(=O)N)n2)cn1	8615	3
1522259	predicted	4.68075918796892	2.95285357362626	inhibitor	molregno	1522259	CCCOc1cc(C)cc(Oc2cc(C)cc(O)c2)c1	9126	5
364548	predicted	4.7614617844014	2.29204389977147	inhibitor	molregno	364548	Cc1cc(Cc2cc(C)c(O)c(CO)c2)cc(CO)c1O	2791	5
220776	predicted	5.05077233114088	2.41591152689085	inhibitor	molregno	220776	COc1c(C)c2CSC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)O	1929	3
1053564	predicted	5.53211233593315	2.00043451177402	inhibitor	drug	BUSSEALIN A	COc1ccc(CCCc2cc(O)c(OC)c(O)c2)c(O)c1O	199	2
91856	predicted	3.295111092939	5.78512131317972	enhancer	molregno	91856	OC(=O)[C@H]1C[C@H](NC(=O)NC2CCCCC2)c3c(Cl)cc(Cl)cc3N1	995	8
331656	actual	3	8.99995656838041	enhancer	molregno	331656	CCN(CC)C(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23	2564	17
1688103	actual	3	8.99995656838041	enhancer	molregno	1688103	CCN(CC)CCCNC1=C(Cl)C(=O)c2ccccc2C1=O	5669	28
948845	actual	3	5.06963592814139	enhancer	molregno	948845	COc1ccc(NC(=O)CC2N3CCCCC3COC2=O)cc1Cl	6528	4
1273809	predicted	4.33425	3.1525443415753	inhibitor	molregno	1273809	CC(C)N1C[C@@H]2CN(C[C@@H]2C1)C(=O)c3nc4cc(Cl)ccc4[nH]3	8024	2
2087197	predicted	5.14925033481416	3.34407756364656	inhibitor	molregno	2087197	Cc1cc(C)c(Nc2cc(C)cc(C)c2)c(C)c1	1498	2
2087196	predicted	5.14925033481416	3.34407756364656	inhibitor	molregno	2087196	Cc1ccc(C)c(Nc2c(C)cc(C)cc2C)c1	1498	2
2087195	predicted	5.14925033481416	3.71655631581641	inhibitor	molregno	2087195	Cc1ccc(Nc2c(C)cc(C)cc2C)c(C)c1	1498	2
2087194	predicted	5.14925033481416	3.34407756364656	inhibitor	molregno	2087194	Cc1cc(C)c(Nc2cccc(C)c2C)c(C)c1	1498	2
2087200	predicted	5.14925033481416	3.50652146770919	inhibitor	molregno	2087200	CCc1cccc(Nc2c(C)cc(C)cc2C)c1	1498	2
584723	actual	5.908	2.00043451177402	inhibitor	molregno	584723	[I-].CN(C)c1ccc(C=Cc2ccc(C)c[n+]2C)cc1	4092	24
584723	actual	5.908	2.00043451177402	inhibitor	molregno	584723	[I-].CN(C)c1ccc(C=Cc2ccc(C)c[n+]2C)cc1	4092	24
586951	predicted	4.62854100976647	3.10976173428164	inhibitor	molregno	586951	[I-].CC[n+]1ccc(C=Cc2ccc(cc2)N(C)C)cc1	4092	2
586951	predicted	4.62854100976647	3.10976173428164	inhibitor	molregno	586951	[I-].CC[n+]1ccc(C=Cc2ccc(cc2)N(C)C)cc1	4092	2
585320	predicted	4.434	3.02387903023369	inhibitor	molregno	585320	[I-].CC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C	4092	35
585320	predicted	4.434	3.02387903023369	inhibitor	molregno	585320	[I-].CC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C	4092	35
585320	predicted	4.434	3.02387903023369	inhibitor	molregno	585320	[I-].CC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C	4092	35
587581	predicted	4.48767464347437	3.08419840203528	inhibitor	molregno	587581	CN(C)c1ccc(C=Cc2ccc(C)c[n+]2C)cc1	4092	2
587581	predicted	4.48767464347437	3.08419840203528	inhibitor	molregno	587581	CN(C)c1ccc(C=Cc2ccc(C)c[n+]2C)cc1	4092	2
586996	predicted	4.57225	2.90667212741728	inhibitor	molregno	586996	CC[n+]1ccc(C=Cc2ccc(cc2)N(C)C)cc1	4092	2
586996	predicted	4.57225	2.90667212741728	inhibitor	molregno	586996	CC[n+]1ccc(C=Cc2ccc(cc2)N(C)C)cc1	4092	2
869425	actual	4.986	2.00043451177402	inhibitor	molregno	869425	COc1cccc(c1)N2CCN(Cc3cccnc3)CC2	5585	8
1029320	actual	6.057	2.00043451177402	inhibitor	molregno	1029320	CCN(CC)c1ccc(NC(=O)c2cccnc2)c(C)c1	5683	8
859633	actual	6.377	2.00043451177402	inhibitor	molregno	859633	O=C(Nc1ccc(cc1)N2CCCCCC2)c3ccc[nH]3	5379	14
262007	predicted	4.29256312421339	4.18668975428849	inhibitor	molregno	262007	CCC\N=C/1\CCc2c1n(C)c3ccc(OC(=O)NC)cc23	394	3
1683610	actual	3	5	enhancer	molregno	1683610	CCCCc1ccc(cc1)S(=O)(=O)N\N=C(\C)/c2ccncc2	6369	7
1087821	actual	3	5.30756086282294	enhancer	molregno	1087821	O=C(CC1SC(=NC1=O)NC2CCCCC2)Nc3ccccc3	7400	4
1198751	predicted	4.70366666666667	3.15066520192099	inhibitor	molregno	1198751	COc1cccc(Oc2ccc(cn2)\C(=N\O)\NCC(C)C)c1	7678	2
1753712	predicted	3	6.61758784118104	enhancer	molregno	1753712	CCCOc1cc(nn1c2ccccc2)C(=O)N3CCOCC3	9768	2
371122	predicted	4.56314805086087	2.78898790944243	inhibitor	molregno	371122	CC[C@@H](C)[C@H](NC(=O)c1cccc(Cc2cnc[nH]2)c1)C(=O)O	2829	4
830072	actual	5.42	2.00043451177402	inhibitor	molregno	830072	Cc1ccc(C)c(NC(=O)NNS(=O)(=O)c2ccc(C)c(C)c2)c1	6720	2
856633	predicted	4.35089048302432	2.29431245637284	inhibitor	molregno	856633	Cc1ccc(c(C)c1)S(=O)(=O)NNC(=O)Nc2ccc(C)c(C)c2	6720	5
1735593	predicted	3.14309102709007	5.84893045949921	enhancer	molregno	1735593	Cc1cnc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCCC3)s1	9645	2
1416328	predicted	3.00766688987611	5.43455936006228	enhancer	molregno	1416328	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)c2nc3cc(ccc3[nH]2)C(=O)NC4CC4	8696	2
898284	predicted	4.29691128591389	3.82625859430317	inhibitor	molregno	898284	CCc1cccc2sc(nc12)N3CCN(CC3)C(=O)C4CC4	4983	5
800127	actual	3	6.12338490853968	enhancer	molregno	800127	S=C(NCCN1CCOCC1)Nc2cccc3ccccc23	2148	4
2072334	predicted	4.50228053843514	2.91302348207777	inhibitor	molregno	2072334	C(NC12CC3CC(CC(C3)C1)C2)c4nnc(s4)c5cccs5	11439	2
470023	predicted	3.90102373682042	5.01442269683707	enhancer	molregno	470023	N[C@@H]1CCN(C1)c2nc(N)nc3c2CCCc4ccccc34	3506	5
1274630	predicted	3.29041369988578	5.01215337312908	enhancer	molregno	1274630	COc1cc(C)c2nc3[nH]nc(C)c3c(N4CCNCC4)c2c1	8026	29
970797	actual	3	5	enhancer	molregno	970797	CN(Cc1onc(CC2CC2)n1)Cc3nc4c(C)cccc4[nH]3	5170	3
852869	actual	3	8.99995656838041	enhancer	molregno	852869	CN(C)c1ccc2N=C3C(=O)NC(=O)N=C3N(CC(O)C(O)C(O)CO)c2c1	4648	32
374942	predicted	4.3148761972122	2.76499881331542	inhibitor	molregno	374942	CN(C)c1ccnc2sc3C(=O)N(N=Nc3c12)C4CCCCCC4	2859	3
1566387	predicted	4.64675	3.0745641365147	inhibitor	molregno	1566387	Cc1cncn1CCCNC(=S)Nc2ccc3ccn(C)c3c2	9229	2
570891	predicted	4.49959101796465	3.13004761186713	inhibitor	molregno	570891	N#Cc1cnc2nc(sc2c1)N3CCC(CC3)N4CCCCC4	3998	2
541638	predicted	4.54329216839159	2.81856609120476	inhibitor	molregno	541638	Cl.CCCCCNc1nc2nc(N)nc(N)c2nc1c3ccccc3	3953	2
595784	predicted	3.03864033419821	6.44697363971921	enhancer	molregno	595784	CN1CCN(CC1)c2cc(NCc3ccc(cc3)C#N)nc(N)n2	3519	2
1007083	actual	3	8.99995656838041	enhancer	molregno	1007083	Nc1nc(cc2c(C#N)c(nc(N)c12)N3CCCC3)N4CCCC4	5147	53
1111672	predicted	4.3120099034831	2.51846246578822	inhibitor	molregno	1111672	CN(Cc1cc(C)ccc1O)Cc2cc(C)ccc2O	7239	4
77352	predicted	4.33425	3.02512008698397	inhibitor	molregno	77352	CC1=CC(=C)C(Cc2ccc(cc2)[N+](=O)[O-])C(C)(C)C1	923	7
927384	actual	4.806	2.00043451177402	inhibitor	molregno	927384	CCCCNC(=O)c1oc(CS(=O)(=O)c2ccc(C)cc2)cc1	6762	4
1502703	predicted	4.32484101796465	3.17504722176746	inhibitor	molregno	1502703	Cl.COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1O	1766	16
570371	predicted	3	5.14998223593624	enhancer	molregno	570371	COc1cc(OC)c2c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccnc2c1	3991	2
569068	predicted	4.45055	2.94731958379277	inhibitor	molregno	569068	COC(=O)[C@@H]1C2CCC(C[C@@H]1c3ccc([S+](C)[O-])c(Br)c3)N2C	637	4
2078360	predicted	4.52663625045526	4.03113938123815	inhibitor	molregno	2078360	Cc1nc(NC(=O)C(C)(C)C)sc1c2ccc(Cl)c(c2)S(=O)(=O)NCCO	11483	5
276940	predicted	4.4007239876821	2.90036426511464	inhibitor	molregno	276940	C[C@@H]1CN2C(=S)Nc3cc(Cl)cc([C@@H](C)N1CC=C(C)C)c23	1147	2
28332	predicted	3.17310978429427	5.04066902524432	enhancer	molregno	28332	CN1CCN(CC1)C(c2ccccc2Cl)c3sc(C)nc3C	1044	2
1609398	predicted	3.00408543960489	5.05711727671754	enhancer	molregno	1609398	OC[C@H]1[C@@H]2C[C@@H]([C@H]1C[C@@H]2Cl)n3cnc4c(ncnc34)N5CCOCC5	4006	21
1174894	predicted	3.25140664338973	5.02614350925491	enhancer	molregno	1174894	Cl.Fc1ccc(CCN2C3CC4CC(CC2C4)C3)cc1	7601	2
1174893	predicted	3.25140664338973	5.02614350925491	enhancer	molregno	1174893	Cl.Fc1cccc(CCN2C3CC4CC(CC2C4)C3)c1	7601	2
227598	predicted	4.29789645754673	3.20135374681775	inhibitor	molregno	227598	Fc1ccc(cc1)C(=O)CC2CCCN(CC3CC3)C2	1207	3
833640	predicted	5.89102267117695	2.97157755268583	inhibitor	molregno	833640	C[C@H](ON=C(C)C)c1onc(c1)c2c(C)cc(C)cc2C	6260	5
1086704	actual	3	5.34748739690298	enhancer	molregno	1086704	CC(C)CC(=O)Nc1cc2CCCN3C(=O)C(C)c(c1)c23	6683	2
137175	predicted	4.32646968632008	3.25568044828858	inhibitor	molregno	137175	CCc1cc(NCc2ccc(C)cc2OC)c(O)nc1C	179	2
137209	predicted	4.32646968632008	3.6759552297918	inhibitor	molregno	137209	CCc1cc(NCc2cccc(C)c2OC)c(O)nc1C	179	2
2091713	predicted	4.3605	3.23472154349747	inhibitor	molregno	2091713	O=C(CC12CC3CC(CC(C3)C1)C2)N\N=C\c4occc4	11634	3
966243	predicted	4.29405784683731	3.15933433911434	inhibitor	molregno	966243	Cc1sc(NC(=O)c2occc2)c(CN3CCCCC3)c1C	5709	8
868730	actual	5.291	2.00043451177402	inhibitor	molregno	868730	CCN(CC)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1	6040	11
1839879	predicted	3.02701494211224	4.9868200727033	enhancer	molregno	1839879	CN1CCN(CC(O)COC2=CC(=O)Oc3ccccc23)CC1	10046	2
9631	predicted	4.40146245607028	2.00043451177402	inhibitor	molregno	9631	CC1(C)CC1C(=O)N\C(=C/CCCSc2ncccc2O)\C(=O)O	1800	2
887969	predicted	3	4.99675821692776	enhancer	molregno	887969	CC(NC(=O)c1ccc(C)s1)C(N2CCCC2)c3cccs3	6340	3
527582	predicted	4.45900313718356	2.52757939419167	inhibitor	molregno	527582	Cc1cc(NC2CCCC2)nc(Nc3ccccc3C)n1	3900	3
990874	predicted	4.32528795479988	2.42279002148333	inhibitor	molregno	990874	Cc1ccc(C)c(c1)N2CCN(CC2)c3ccncc3N	3289	9
530045	predicted	4.31951538934154	2.88809034853378	inhibitor	molregno	530045	COc1cccc(Nc2nc(C)cc(NC3CCCC3)n2)c1	3900	4
494522	predicted	3	5.14333715037128	enhancer	molregno	494522	CC1(CCCN1C2CCC2)c3nc4c(cccc4[nH]3)C(=O)N	3377	2
1567819	predicted	5.02075	3.6930768182756	inhibitor	molregno	1567819	CO[C@@H]1CC[C@@H](CC1)C(=O)Nc2nc(C)c(s2)c3ccc(N)nc3	9247	12
1586036	predicted	4.33425	3.15032915696044	inhibitor	molregno	1586036	Cc1ccc(C)c(c1)N2CCN(CC2)c3ccncc3S(=O)(=O)N	6572	13
2030041	predicted	4.33425	2.9092729494157	inhibitor	molregno	2030041	Cc1ccc(nc1)c2cccc(n2)N3CCC(CC3)NS(=O)(=O)C	11190	2
1020283	actual	8.337	2.00043451177402	inhibitor	molregno	1020283	CNS(=O)(=O)c1cnccc1N2CCN(CC2)c3cccc(C)c3	6572	2
16892	predicted	4.51218336107921	2.32777686382339	inhibitor	molregno	16892	CC(C)c1cc(\C=C\2/SC(=NC2=O)N=C(N)N)cc(C(C)C)c1O	777	3
101449	predicted	3.01150033481416	5.05897325545326	enhancer	molregno	101449	CC[C@H](CC(=O)O)NC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C(=N)N.OC(=O)C(F)(F)F	498	3
1029443	actual	3	8.99995656838041	enhancer	molregno	1029443	COc1ccc(CNC(=O)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3)cc1	4645	3
816684	actual	3	5.03476210625921	enhancer	molregno	816684	CCOC(=O)N1CCN(CC1)c2ncnc3sc(C(=O)OCC)c(C)c23	6064	10
980831	actual	5.786	2.00043451177402	inhibitor	molregno	980831	Cc1ccc(NC2CCCN(C2)C(=O)c3snnc3C)cc1C	5706	3
1018951	actual	5.318	2.00043451177402	inhibitor	molregno	1018951	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3cnsn3)cc1	5706	7
1566399	predicted	4.87308278736385	2.87147296877103	inhibitor	molregno	1566399	Cc1cncn1CCCNC(=S)Nc2ccc3OCCCc3c2	9230	2
1566400	predicted	4.87308278736385	2.87147296877103	inhibitor	molregno	1566400	Cc1cncn1CCCNC(=S)Nc2ccc3CCCOc3c2	9230	2
905246	predicted	4.80685	2.77504221916764	inhibitor	molregno	905246	CN(C)c1ccccc1c2csc(n2)N3CCC(CC3)C(=O)N	5999	4
529735	predicted	4.35241747088976	3.36689593858048	inhibitor	molregno	529735	CC(C)C(C(C)C)C(=O)n1ncc2c1ccc3nc(N)nc(N)c23	3943	6
530471	predicted	4.3516212852602	3.45387066188151	inhibitor	molregno	530471	CC(C)C(C(C)C)C(=O)n1cc2c(ccc3nc(N)nc(N)c23)n1	3964	4
162764	predicted	3.26082678523027	5.26585138334584	enhancer	molregno	162764	CCCNC(=O)c1cnn(c1)c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2	67	2
1075781	predicted	3.04487201941876	5.9096565185235	enhancer	molregno	1075781	CC(C)C(=O)OCOP(=O)(OCOC(=O)C(C)C)c1oc(cc1)C2=NOC(=O)C2	7189	3
2059781	predicted	3.96310575247607	5.18847766488073	enhancer	molregno	2059781	COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(C(C)C)P(=O)(O)O	2598	5
336952	predicted	3.94787845233425	5.2416316524995	enhancer	molregno	336952	COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)N[C@H](C(C)C)P(=O)(O)O	2598	8
336945	predicted	3.96310575247607	5.2416316524995	enhancer	molregno	336945	COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O	2598	9
2082272	predicted	5.79175	4.15313953362855	inhibitor	molregno	2082272	COc1cc(OC)c2C(=O)O[C@H](C)Cc2c1CC=C(C)C	11562	4
145964	predicted	4.33425	3.04770023114175	inhibitor	molregno	145964	CC#Cc1ccc(cc1)C2SCC(CS2)C(C)(C)C	118	17
1061181	predicted	3.11777648429453	5.04264664841195	enhancer	molregno	1061181	CCCCCCCCn1c(N)ncc1c2ccc(Cl)c(Cl)c2	7134	2
1355998	predicted	4.47493369300393	3.47456925551364	inhibitor	molregno	1355998	CC1CCCC1N2CC[C@@H](C2)NC(=O)c3ccc(Cl)cc3	8598	2
1365562	predicted	3.09328982084201	5.16637541139122	enhancer	molregno	1365562	[Na+].[Na+].[Na+].CO[C@H]1O[C@H](CNC(=O)CNC(=O)Cc2cccc(Cl)c2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]	2800	3
744722	actual	3	5.12240640009291	enhancer	molregno	744722	Clc1cc(NC(=O)C2CCCCC2)ccc1N3CCOCC3	5872	11
1233870	predicted	4.37550478255458	3.61707025706707	inhibitor	molregno	1233870	CCS(=O)(=O)O.CC1(C)N=C(N)N=C(N)N1c2ccc(OCC(=O)N3CCOCC3)c(Cl)c2	7887	3
270513	predicted	4.52557839265952	3.8290203480755	inhibitor	molregno	270513	CS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccc(F)cc4[C@@H]3C[C@H]12	420	7
1093309	actual	3	5.10473535052001	enhancer	molregno	1093309	Fc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NC3CCCCC3	6116	2
1177741	predicted	3.01150033481416	5.09961028694056	enhancer	molregno	1177741	CC1CC[N+]2(C)CCc3c([nH]c4ccccc34)C2C1	7634	3
1490829	predicted	4.3193524789695	2.85170611121252	inhibitor	molregno	1490829	CC1CC(C)(C)CC(O)(C1)c2nnc([nH]2)c3ccccc3	8987	2
34997	predicted	3.18373004049205	5.09788191752627	enhancer	drug	INDOLACTUM	CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)NC1=O)c23	112	11
1487689	predicted	3.05290739610867	5.96248407933611	enhancer	molregno	1487689	CN1CCN2N(CC1)C(=O)C(C2=O)c3c(C)cc(C)cc3C	8961	3
1114148	actual	5.707	2.00043451177402	inhibitor	molregno	1114148	CC1(C)Nc2ccccc2N(CC(=O)N3CCCCC3)C1=O	7296	1
803350	predicted	5.594	2.00043451177402	inhibitor	molregno	803350	CN(C)c1ccc(cc1)C(=O)NC2(CCCC2)N3CCC3=O	6250	4
980780	actual	3	5.50060235056919	enhancer	molregno	980780	NC(=O)C1CCN(CC1)C(=O)CN2CCCc3ccccc23	4896	14
2089964	predicted	3.06518277300451	5.1013110225851	enhancer	molregno	2089964	C[C@@H](O)Cn1c(nc2cc(ccc12)C(=O)N)[C@@H]3CC[C@@H](O)CC3	11614	5
2089963	predicted	3	5.1013110225851	enhancer	molregno	2089963	NC(=O)c1ccc2c(c1)nc([C@@H]3CC[C@@H](O)CC3)n2CCCO	11614	5
867081	actual	3	8.99995656838041	enhancer	molregno	867081	O=C(CC1Oc2ccccc2NC1=O)NCCCN3CCOCC3	6091	5
28420	predicted	4.28875	2.84228514301598	inhibitor	molregno	28420	CC(C)c1ccc(cc1)C(N2CCNCC2)c3ccns3	1044	2
286526	predicted	3.19822196437377	5.754271369871	enhancer	molregno	286526	CC(C)n1c(cc2c1ccc3nc(N)nc(N)c23)C(C)(C)C	1033	8
1424320	predicted	5.18775	2.86243550304556	inhibitor	molregno	1424320	CN1C(=O)N(C)c2nc3N(CCC4=CCCCC4)CCn3c2C1=O	362	3
1030744	predicted	3.04693017859745	6.70986054481526	enhancer	molregno	1030744	CN(C)CCCN1C(=O)N=C(SCC(=O)Nc2nccs2)C3=C1CCC3	6634	2
1017644	predicted	3.04693017859745	5.39789846315306	enhancer	molregno	1017644	CN(C)CCN1C(=O)N=C(SCC(=O)Nc2nccs2)C3=C1CCCC3	6634	3
751617	actual	3	5.41017446508905	enhancer	molregno	751617	COc1ccc(OC)c(NC(=O)Nc2nnc(s2)N3CCC(C)CC3)c1	5643	12
1056153	predicted	5.16696017414851	4.62509522235171	both	molregno	1056153	C1CCN(CC1)C2CCN(CC2)c3nnc(s3)c4ccccn4	7094	2
892952	actual	5.342	2.00043451177402	inhibitor	molregno	892952	CC1CCC2C(C1)Nc3c(cccc3C2(C)C)C(=O)O	5607	13
221487	predicted	4.92512819186387	2.6587463405292	inhibitor	molregno	221487	C[C@@H]1C(CC2CC1C2(C)C)OC(=O)Cc3ccccn3	1254	3
220879	predicted	4.92512819186387	2.75052238840885	inhibitor	molregno	220879	C[C@@H]1C(CC2CC1C2(C)C)OC(=O)Cc3cccnc3	1254	3
169230	predicted	4.92512819186387	2.89327056556372	inhibitor	molregno	169230	CC1C(CC2CC1C2(C)C)OC(=O)Cc3ccncc3	1254	3
220443	predicted	4.92512819186387	2.98611412177083	inhibitor	molregno	220443	C[C@@H]1C(CC2CC1C2(C)C)OC(=O)Cc3ccncc3	1254	3
510164	predicted	4.29534270725055	2.42310977862529	inhibitor	molregno	510164	C[C@H](CS)C(=O)N1[C@H](CC[C@H]1C(=O)O)SCc2cccc(C)c2	3355	3
510247	predicted	4.29534270725055	2.42310977862529	inhibitor	molregno	510247	C[C@H](CS)C(=O)N1[C@H](CC[C@H]1C(=O)O)SCc2ccccc2C	3355	3
42872	predicted	4.54022718523608	2.65625564680972	inhibitor	molregno	42872	CC(CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C=O	503	2
170096	predicted	4.33425	3.14473670676041	inhibitor	molregno	170096	COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]2CCN3CCC[C@@]23C	934	2
378123	predicted	3.06166808333535	5.27354771766744	enhancer	molregno	378123	NC(=N)NCCC[C@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)N2CCOCC2	525	2
1022905	actual	3	5.0871501757189	enhancer	molregno	1022905	Cc1cccc(C)c1OCCCCc2c(C)n[nH]c2C	444	11
437573	predicted	4.4184139110355	3.07504305860346	inhibitor	molregno	437573	CO[C@@]1(CCCC[C@@H]1CN(C)C)c2cccc(c2)C#N	3211	6
1158126	predicted	3	6.42665661306988	enhancer	molregno	1158126	CCCN(CCC)C1CN2C(=O)COc3cccc(C1)c23.OC(=O)\C=C\C(=O)O	663	3
734957	actual	3	4.98262590393058	enhancer	molregno	734957	CC(C)NC(=O)COC(=O)c1ccc(C)c(c1)S(=O)(=O)N2CCOCC2	5754	3
751454	actual	3	5.0871501757189	enhancer	molregno	751454	CSCC(=O)NC1CCCN(C1)C2Cc3ccccc3C2	6772	8
600131	predicted	4.41275	3.6855700931817	inhibitor	molregno	600131	CCOC(C(SC(C)(C)C)n1ccnc1)c2ccccc2	4202	2
20069	predicted	4.41158802031677	2.73039136717488	inhibitor	molregno	20069	CN1CCN(CC1)c2nc3ccccc3n2CCOCC=C	2187	2
1144952	predicted	4.59575	2.92763749110749	inhibitor	drug	DIDEMNIDINE A	[NH3+]CCCC[NH2+]CCCNC(=O)C(=O)c1c[nH]c2ccccc12.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F	7471	4
1144952	predicted	4.59575	2.92763749110749	inhibitor	drug	DIDEMNIDINE A	[NH3+]CCCC[NH2+]CCCNC(=O)C(=O)c1c[nH]c2ccccc12.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F	7471	4
1617051	predicted	3.00673492869487	5.34616377438794	enhancer	molregno	1617051	Br.[O-][N+](=O)c1ccc2N(CCCCCN3CCCC3)CC(=O)Nc2c1	7743	4
967290	actual	5.478	2.00043451177402	inhibitor	molregno	967290	Cc1onc(C)c1S(=O)(=O)NCCN2CCN(CC2)c3ccccc3	6981	3
819835	actual	6.103	2.00043451177402	inhibitor	molregno	819835	CCN(CC)c1ccc(NS(=O)(=O)C2=CN(C)C(=O)N(C)C2=O)c(C)c1	6770	6
49740	predicted	3.19684797677964	5.54749620240344	enhancer	molregno	49740	NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1	2228	4
762643	actual	5.551	2.00043451177402	inhibitor	molregno	762643	COc1ccc(CCSc2nnc(C3CCCCC3)n2N)cc1	6351	6
29149	predicted	3.19684797677964	6.12493632449142	enhancer	molregno	29149	COP(=O)(NC(CNC(=O)CC1CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)O)OC	586	3
595682	predicted	3	5.18549086453068	enhancer	molregno	595682	COc1ccc(CNc2cc(nc(N)n2)N3CCN(C)CC3)cc1	3519	2
1679874	actual	3	6.99563519459755	enhancer	molregno	1679874	CC(C)CN(CC(C)C)c1ccc(\C=N\n2cnnc2)cc1[N+](=O)[O-]	5567	17
1068169	predicted	3.02300066962833	6.15601667511292	enhancer	molregno	1068169	CC(C)Nc1cc(NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C)C(=O)NC3=O)ncn1	612	2
1068177	predicted	3	5.90503410170581	enhancer	molregno	1068177	CC(C)Nc1cc(NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=NC4C3N=CNC4=O)ncn1	271	2
674802	predicted	3.34479357663532	5.30701550111559	enhancer	drug	HOMATROPINE METHYLBROMIDE	[Br-].C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3	1008	3
1246480	predicted	4.64185414310287	3.15498271702256	inhibitor	molregno	1246480	CC(C)C1CCC(C)CC1OC(=O)c2ccccc2O	7803	2
1751822	predicted	4.35480602777845	2.56199396716586	inhibitor	molregno	1751822	CC(CCOc1ccc(cc1)C(=O)O)CCC=C(C)C	9793	2
516365	predicted	4.35178262316938	2.86875341703775	inhibitor	molregno	516365	C[C@@]1(OC[C@@H](CCCCc2ccc(OS(=O)(=O)C)cc2)CO1)C(=O)O	3389	2
1250632	predicted	4.3612868913186	2.94877047038116	inhibitor	drug	OCTYL THIOCINNAMATE	CCCCCCCCSC(=O)\C=C\c1ccccc1	7927	2
700468	predicted	4.33425	5.50019554007722	enhancer	molregno	700468	CC(C)Cc1ccc(cc1)C(C)C(=O)C2SCCCS2	4542	2
626138	predicted	3.1255830225968	5.01049263522158	enhancer	chemblDrug	CANGRELOR TETRASODIUM	[Na+].[Na+].[Na+].[Na+].CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O	97	3
626138	predicted	3.1255830225968	5.01049263522158	enhancer	chemblDrug	CANGRELOR TETRASODIUM	[Na+].[Na+].[Na+].[Na+].CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@@H](O)[C@H]3O	97	3
217548	predicted	3.24422386027069	5.10816223917459	enhancer	chemblDrug	CANGRELOR	CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]3O	97	3
1074274	predicted	4.44652558707105	3.09822488062252	inhibitor	molregno	1074274	CC(C)CC(N)C1(CCCCC1)c2ccc(Cl)c(Cl)c2	7175	4
378135	predicted	3.06166808333535	5.22331900697227	enhancer	molregno	378135	NC(=N)NCCC[C@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)N2CCNCC2	525	2
394167	predicted	4.44273487524496	2.87984422284375	inhibitor	molregno	394167	Cc1c(nc(nc1N2CC(F)C2)C3CC3)N4CCCCCC4	2645	6
55686	predicted	4.69152740137322	2.95131944489938	inhibitor	molregno	55686	[Br-].C(\C=C\c1ccccc1)N2CC[N+]3(CCCC3)CC2	968	2
942575	actual	5.55	2.00043451177402	inhibitor	molregno	942575	CC(C)c1nc2cc(C)ccn2c1NC3CCCCC3	4906	6
1164971	predicted	4.44810978429426	2.90978090976739	inhibitor	molregno	1164971	CCC(C)c1nc2ccccn2c1NC3CCCCC3	4906	2
1339175	predicted	4.36070369805433	3.57390063215849	inhibitor	molregno	1339175	CCCCCCCCn1cc(nn1)c2cccc(C)c2	8496	3
788733	predicted	4.44675580367635	2.7955078048484	inhibitor	molregno	788733	CCCN1C(=C(C#N)C(=C(CN2CCCC(C)C2)C1=O)C)O	4714	16
1022141	predicted	4.54968689288103	2.0454165741772	inhibitor	molregno	1022141	CCC1CCc2sc(cc2C1)C(=O)NNC(=S)NCC3CCCO3	6645	3
26737	predicted	3.71575	5.95362568264904	enhancer	molregno	26737	CSC1OC(C(NC(=O)\C=C\c2c(C)nc(O)nc2O)C(C)O)C(O)C(O)C1O	530	4
1625250	predicted	3.42475	5.13081439669885	enhancer	molregno	1625250	CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCCC4)nc(N)nc23	97	5
216002	predicted	3.15556644649616	4.98616764299873	enhancer	molregno	216002	CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(N[C@@H]4CCC[C@H]4O)nc23	97	3
170339	predicted	4.36985093747966	3.94991355957169	inhibitor	molregno	170339	CC(C)C1CCC(C)CC1OC(=O)Cc2ccncc2	1254	3
170087	predicted	4.36755087051683	3.33371689305212	inhibitor	molregno	170087	CC(C)(C)C1CCC(CC1)OC(=O)Cc2ccncc2	2152	3
893577	actual	3	5.47712125471966	enhancer	molregno	893577	Cl.CC1CCN(CC(O)COc2ccc(cc2)C(=O)C)CC1	4940	4
190479	predicted	4.34958377975222	2.94121834765321	inhibitor	molregno	190479	CCCC[C@H](NC(=O)OC(C)(C)Cc1ccccc1)C=O	2159	2
903050	actual	3	5.06963592814139	enhancer	molregno	903050	COC(=O)c1ccc(OCC(O)CN2CCC(C)CC2)cc1	4940	3
2041533	predicted	4.33425	3.14808333475042	inhibitor	molregno	2041533	CCCOc1ccc(cc1)C(=O)N[C@H](CC(C)C)C(=O)OC	11298	3
839920	actual	3	5.06963592814139	enhancer	molregno	839920	CCN1CCN(CC1)C(=O)C(C)Nc2cc(Cl)c(OC)cc2OC	4863	8
827169	actual	3	5.78837041556533	enhancer	molregno	827169	CCC(C)NCCOCCOc1ccc(Cl)cc1CC=C.OC(=O)C(=O)O	5492	14
588173	predicted	4.44901871998142	3.19775631268814	inhibitor	molregno	588173	CC(C)(C)c1ccc(NC(=O)CN2CCCCC2)cc1	4096	3
1795487	predicted	4.51675049184553	2.95440875866108	inhibitor	molregno	1795487	CCCCCCCCn1nc2ccccc2c1OCC	9967	2
1574055	predicted	3.21939839997677	5.22633802952471	enhancer	molregno	1574055	COCC[C@H]1C[C@@H]1c2cncc(OC[C@H]3CCCN3C)c2.OC(=O)C(F)(F)F	9285	6
1574058	predicted	3.21939839997677	5.22633802952471	enhancer	molregno	1574058	COCC[C@@H]1C[C@H]1c2cncc(OC[C@@H]3CCCN3C)c2.OC(=O)C(F)(F)F	9285	6
1574052	predicted	3.21959532771639	5.28885905582657	enhancer	molregno	1574052	COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCCN3C)c2.OC(=O)C(F)(F)F	9285	16
1574051	predicted	3	5.22633802952471	enhancer	molregno	1574051	COCC[C@H]1C[C@@H]1c2cncc(OC[C@@H]3CCCCN3)c2.OC(=O)C(F)(F)F	9285	6
803142	actual	3	5.15806815492241	enhancer	molregno	803142	Cl.COc1ccc(NC(=O)CCN2CCCCCC2)c(OC)c1	6112	3
1953774	predicted	4.531	3.18344720710327	inhibitor	molregno	1953774	Cc1ccn2c(CN3CCCCC3)c(nc2n1)C(C)(C)C	10781	4
1022605	predicted	5.394	2.00043451177402	inhibitor	molregno	1022605	CC(C)(C)NC(=O)NC(=O)CN1CCN(CC1)c2ccc(O)cc2	5498	21
814218	actual	3	8.99995656838041	enhancer	molregno	814218	O=C(NCCC1=CCCCC1)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3	4645	4
1276157	predicted	3.09241145960313	5.13133846107986	enhancer	molregno	1276157	COc1cc(CC2=NNC(=O)N2C(C)(C)C)c(cc1OC)S(=O)(=O)N(C)C	8028	2
1548853	predicted	3.15786610174047	6.25302953816053	enhancer	molregno	1548853	Nc1nc(NCCC2CCOCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O	67	4
244991	predicted	3.19684797677964	5.19667296831827	enhancer	molregno	244991	NC(=N)N1CCC(CC1)C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O	1405	3
904442	predicted	3.19684797677964	5.14049684451418	enhancer	molregno	904442	Cl.CN(CCC(N)CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N	3461	2
505935	predicted	3.19684797677964	5.52540162803965	enhancer	drug	BLASTICIDIN_S	CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N	3461	6
109582	predicted	3.0652512603097	5.07555937791465	enhancer	molregno	109582	CCCC[n+]1cccc2C3CCCC(O)C3CCc12	1534	3
1488289	predicted	4.33425	2.93883908893347	inhibitor	molregno	1488289	CCCCOc1ccc(OCCCC)c(CC=C)c1	8982	2
239892	predicted	4.35725066962833	4.77226062805365	inhibitor	molregno	239892	CCCCCCCCCSc1ccccc1OC(=O)C	134	3
1751817	predicted	4.43373500216801	2.56199396716586	inhibitor	molregno	1751817	CC(C)CCCC(C)CCOc1ccc(cc1)C(=O)O	9793	2
2052246	predicted	4.67815386155138	3.40895915472506	inhibitor	molregno	2052246	CCCCCCCCCCc1ccc(O)c(c1)C(=O)O	11353	3
44944	predicted	4.56431211645303	3.25827235692216	inhibitor	molregno	44944	CCCCCCCCCCc1cccc(O)c1C(=O)O	613	7
298497	predicted	3.14797494360846	5.49720601502578	enhancer	molregno	298497	CCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)OCC=C	2327	3
1475638	predicted	3.03367464347437	5.56858453035417	enhancer	molregno	1475638	CCC1C2OC3(CC(C)CCC34OOC2(C)O4)C(CC)C1=O	1516	3
1105365	actual	3	5.0871501757189	enhancer	molregno	1105365	Cc1ccc(OCCCCCCN2CCNCC2)c(Br)c1.OC(=O)C(=O)O	7279	10
1174686	predicted	4.32212415126917	3.63325630880358	inhibitor	molregno	1174686	OC(=O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)CBr)[C@@H]23	7590	4
1748478	predicted	4.32212415126917	3.65663790537854	inhibitor	molregno	1748478	OC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)CBr)[C@@H]23	7590	2
1999767	predicted	3.1599557207729	5.22545128252466	enhancer	molregno	1999767	CC(C)(C)S(=O)(=O)NC[C@@H]1CC[C@H](CC1)Nc2onc(n2)C3(F)CC(F)(F)C3	11010	2
735100	actual	3	5.05217801166507	enhancer	molregno	735100	CCCNC(=O)CC(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(C)C	6696	3
2076777	predicted	4.53084664408718	2.75957971413319	inhibitor	molregno	2076777	OC[C@H]1N\C(=N/OC(=O)NC23CC4CC(CC(C4)C2)C3)\[C@H](O)[C@@H](O)[C@@H]1O	3275	3
115150	predicted	4.2855	3.18065940783301	inhibitor	molregno	115150	CCCCc1nnc([C@@H]2OC(=C[C@H](N)[C@H]2NC(=O)C)C(=O)O)n1CCC	247	2
215941	predicted	3.18753063169585	6.42138351312643	enhancer	molregno	215941	CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NC(CC)CC)nc23	97	2
98622	predicted	3.19684797677964	5.322882922354	enhancer	molregno	98622	NC(=N)NCCC[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)O	5	3
144235	predicted	3.19684797677964	6.57189469585706	enhancer	molregno	144235	CN(C1CN=C(Nc2ccccn2)NC1=O)C(=O)C[C@@H](N)CCCN=C(N)N.CC(=O)O	138	5
1320336	predicted	4.30303867192685	3.41901023161031	inhibitor	molregno	1320336	CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C2NCCO2	8186	2
495531	predicted	4.36975596951129	2.75852103189634	inhibitor	molregno	495531	CCCCCCCCCCOc1cccc(c1)C(=O)N	3767	2
1994227	predicted	3.09905174519765	5.05135774677182	enhancer	molregno	1994227	O=C(NC1CCCCC1)OC2C3CC4CC(CC2C4)C3	8397	2
1558	predicted	4.33425	4.3892540671966	inhibitor	molregno	1558	CC(C)NCC(O)COc1ccc(COCC2CC2)cc1	1829	3
1059953	predicted	3.20371160036374	5.04990512466241	enhancer	molregno	1059953	C\C(=N/NC(=N)N)\c1cc(NC(=O)CCCNC(=N)N)cc(c1)\C(=N\NC(=N)N)\C	7109	3
950782	actual	5.415	2.00043451177402	inhibitor	molregno	950782	CCN(CC)c1ccc(CN2CCCCCC2)cc1	5407	9
1962893	predicted	4.37932810048489	2.54124746276179	inhibitor	molregno	1962893	CN(C)C(CCCc1ccccc1)CCOC(=O)N(C)C	10821	3
387957	predicted	4.33425	3.16418420409188	inhibitor	molregno	387957	CCN1CCCC1CNCC(O)COCc2ccccc2	2942	2
121316	predicted	4.33425	3.22969875231036	inhibitor	molregno	121316	CCCCN(CCCC)C(=O)Nc1ccc(OCC)cc1	1259	2
917642	actual	3	5.23113882538659	enhancer	molregno	917642	COC(=O)CCCC(=O)N1CCC(CCC(=O)NC2CC2)CC1	6957	2
891884	actual	3	5	enhancer	molregno	891884	CCN(CC)C(=S)SCC(=O)NC12CC3CC(CC(C3)C1)C2	5196	11
1462796	predicted	3.19684797677964	5.2561887130783	enhancer	drug	BLASTADIN S	CN(CC[C@H](N)CC(=O)N[C@H]1CC[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N	3461	2
440193	predicted	3.19684797677964	5.322882922354	enhancer	molregno	440193	NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
440189	predicted	3.19684797677964	5.322882922354	enhancer	molregno	440189	NC(=N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
440277	predicted	3.19684797677964	5.322882922354	enhancer	molregno	440277	NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
298508	predicted	3.05723438301574	5.09236745339718	enhancer	molregno	298508	CCCCCCCC[C@@]1(C)SC(=O)C=C1OCC(=O)OCC	2327	2
88317	predicted	3.17354423557286	5.23699138082995	enhancer	drug	ARTEMOTIL	CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	639	17
443542	predicted	3.16659799633493	5.05092439157841	enhancer	drug	ALPHA-ARTEETHER	CCO[C@@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	639	8
1591413	predicted	3.1949176221183	5.08095683777021	enhancer	molregno	1591413	CCO[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	639	3
877	predicted	3.1534495986498	5.03868134123813	enhancer	molregno	877	CCO[C@H]1O[C@@H]2O[C@@]3(C)CCC4[C@H](C)CCC([C@H]1C)[C@@]24OO3	639	4
1798015	predicted	3.1949176221183	5.54912708894487	enhancer	molregno	1798015	CCOC1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H](C1C)[C@@]24OO3	639	2
30248	predicted	5.03453666738934	3.15113652115353	inhibitor	molregno	30248	CC(=CCC\C(=C\CC\C(=C\CSC(=O)C)\C)\C)C	808	3
233791	predicted	4.33425	2.47983853145934	inhibitor	molregno	233791	CCN(CC)CCC(CC(C)C)(C(=O)N)c1ccccn1	1319	2
247187	predicted	3.11833218694001	5.37473072458781	enhancer	molregno	247187	CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@H]1C(=O)O)C(=O)O	139	3
247187	predicted	3.11833218694001	5.37473072458781	enhancer	molregno	247187	CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@H]1C(=O)O)C(=O)O	139	3
247073	predicted	3.11833218694001	5.37473072458781	enhancer	molregno	247073	CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@H]1C(=O)O)C(=O)O	139	5
247073	predicted	3.11833218694001	5.37473072458781	enhancer	molregno	247073	CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@H]1C(=O)O)C(=O)O	139	5
247159	predicted	3.11833218694001	5.37473072458781	enhancer	molregno	247159	CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@@H]1C(=O)O)C(=O)O	139	3
247159	predicted	3.11833218694001	5.37473072458781	enhancer	molregno	247159	CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@@H]1C(=O)O)C(=O)O	139	3
247160	predicted	3.11833218694001	5.37473072458781	enhancer	molregno	247160	CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@@H]1C(=O)O)C(=O)O	139	5
247160	predicted	3.11833218694001	5.37473072458781	enhancer	molregno	247160	CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC([C@@H]1C(=O)O)C(=O)O	139	5
477030	predicted	3.11833218694001	5.19636362086467	enhancer	molregno	477030	CNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)C)C(=O)O	5	3
1227255	predicted	3.97542464347437	5.5272847243343	enhancer	molregno	1227255	Cl.CCCCCCC=C1CCC(CN2CCCC2)C1=O	7886	10
1489510	predicted	4.50540934205271	2.73604648731668	inhibitor	molregno	1489510	CCONCCCOc1ccc(CC(CC)CC)cc1	8950	2
1489513	predicted	4.50540934205271	2.69671169491621	inhibitor	molregno	1489513	CCC(CC)Cc1ccc(OCCONC(C)C)cc1	8951	2
499882	predicted	4.37693233158995	2.74315622660087	inhibitor	molregno	499882	COc1ccc(CC(C)(C)NCC(O)COC(C)C)cc1	3784	2
435180	predicted	3.19684797677964	5.86068789333487	enhancer	molregno	435180	N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1	546	2
89287	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	89287	CCCCCO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](N=C(N)N)[C@H]1NC(=O)C)C(=O)O.OC(=O)C(F)(F)F	247	3
213303	predicted	3.11833218694001	5.49094161490263	enhancer	molregno	213303	CCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1356	2
409828	predicted	3	5.36318513528129	enhancer	molregno	409828	CCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)CCCNC(=N)N	139	3
101108	predicted	3.05173564300286	5.4026698844591	enhancer	molregno	101108	CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(=NO1)CCCN=C(N)N)C(=O)O	597	3
173663	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173663	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)N	5	3
173465	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173465	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N	5	3
98646	predicted	3.19684797677964	5.25284235608431	enhancer	molregno	98646	NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O	5	4
1314521	predicted	4.34200021225123	2.513075908788	inhibitor	molregno	1314521	CC(C)(O)\C\1=C\C=C\CCCCCCCCCC1	8168	3
335640	predicted	4.43373500216801	2.71299927828418	inhibitor	molregno	335640	CCCCCCCCCCCC1(C)SC(=C(C)C1=O)O	2543	2
328803	predicted	4.513586531959	2.82296544870586	inhibitor	molregno	328803	CCCCCCCCCCC1(C)SC(=C(CC)C1=O)O	2543	4
328819	predicted	4.43373500216801	2.82296544870586	inhibitor	molregno	328819	CCCCCCCCCCC1(CC)SC(=C(C)C1=O)O	2543	2
266664	predicted	4.572458283756	3.60704989164059	inhibitor	molregno	266664	CCSC(=O)OC(C)CC\C=C(/C)\CC\C=C(\C)/CC	2290	2
258350	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	258350	CC(C)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O	104	3
386407	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	386407	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	104	7
1546886	predicted	3.19684797677964	5.21356297456552	enhancer	molregno	1546886	NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CC(=O)O)C=O	650	2
2060512	predicted	4.35379576266903	3.0341196796123	inhibitor	molregno	2060512	CCCCCCCCCCCOCCc1scnc1C	11390	2
1281287	predicted	4.47068540705996	3.3873506729439	inhibitor	molregno	1281287	CCCCCCCCCCCCCCCC(=O)C=[N+]=[N-]	8058	2
292985	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	292985	CC(C)COC(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCN(C1O)C(=N)N.OC(=O)C(F)(F)F	311	6
147922	predicted	3.20371160036374	5.49094161490263	enhancer	molregno	147922	CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	5	2
403277	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	403277	CC(C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CNNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	104	2
403274	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	403274	CC(C)[C@H](NC(=O)CN(CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	104	2
403280	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	403280	CC(C)[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)CN(N)CCCNC(=N)N)C(=O)O	104	2
364242	predicted	3.19448216234989	5.05639179680939	enhancer	molregno	364242	N[C@@H]1C[C@H](N)CN(C1)c2nc(NC3CCNC3)nc(n2)N4C[C@H](N)C[C@H](N)C4	2790	2
1546898	predicted	3.19684797677964	5.49094161490263	enhancer	molregno	1546898	CCOC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O	624	2
508546	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	508546	N[C@@H](CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	5	2
109304	predicted	4.38672013061138	3.78599611766787	inhibitor	molregno	109304	CCCCCCCCCCCCCCC1(CO1)C(=O)N	457	2
1170711	predicted	4.36078701271522	2.79993170139354	inhibitor	molregno	1170711	CCCCCCCCCCCCSC[C@@H]1CCC(=O)N1	7595	3
1957987	predicted	3.19684797677964	5.24743436474473	enhancer	molregno	1957987	N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)O	5	2
953101	predicted	4.33425	3.74315117476622	inhibitor	molregno	953101	Br.Br.CNCCCCCNCCC1CC2CCCC(C1)C2	5210	4
953101	predicted	4.33425	3.74315117476622	inhibitor	molregno	953101	Br.Br.CNCCCCCNCCC1CC2CCCC(C1)C2	5210	4
861716	predicted	4.33425	3.25395075103154	inhibitor	molregno	861716	CNCCCCCNCCC1C[C@H]2CCC[C@@H](C1)C2	5210	3
65687	predicted	4.43373500216801	2.40527307340261	inhibitor	molregno	65687	CCCCCCCCCCSCCCCCCC(=O)O	1191	2
66264	predicted	4.43373500216801	2.40527307340261	inhibitor	molregno	66264	CCCCCCCCCSCCCCCCCC(=O)O	1191	2
65686	predicted	4.43373500216801	2.40527307340261	inhibitor	molregno	65686	CCCCCCCCSCCCCCCCCC(=O)O	1191	2
66239	predicted	4.43373500216801	2.40527307340261	inhibitor	molregno	66239	CCCCCCCSCCCCCCCCCC(=O)O	1191	2
48119	predicted	4.43373500216801	3.17654236890132	inhibitor	drug	HEXADECANOIC ACID METHYLAMIDE	CCCCCCCCCCCCCCCC(=O)NC	886	4
564786	predicted	4.3691560881534	2.64817904709697	inhibitor	molregno	564786	CCCCCC(O)CCCN(CCCCCCC(=O)O)S(=O)(=O)C	3804	3
1673988	predicted	4.34265801332017	2.67633131149735	inhibitor	molregno	1673988	CCCCN(CCCC)C(=O)N(CCCC)CCCC	9543	3
1960803	predicted	3.38181407065672	5.8002667393881	enhancer	molregno	1960803	C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCN=[N+]=[N-]	1959	2
642550	predicted	3	5.23672304039555	enhancer	molregno	642550	COP(=O)(CNC(=O)[C@H](C)NC(=O)CC[C@H](N)C(=O)O)NCCCNCCCCN	1356	2
2060493	predicted	3.16816026640342	5.11883708915562	enhancer	molregno	2060493	NCCCNCCCCNC(=O)[C@H](O)NC(=O)C[C@@H](O)CCCCNC(=N)N	11382	4
1430858	predicted	3	5.25084091789845	enhancer	molregno	1430858	O=C(c1occc1)c2oc3C(=O)c4ccccc4C(=O)c3c2	8801	2
218682	predicted	4.47832438453084	4.16487237389467	inhibitor	molregno	218682	O=C1c2oc3cc4OCOc4cc3c2C(=O)c5ccccc15	2145	2
343885	predicted	3	5.15100808704211	enhancer	molregno	343885	O=C1OC2=C(C(=O)c3ccccc23)c4cc5OCOc5cc14	2649	4
1571864	predicted	4.531	2.36162916391375	inhibitor	molregno	1571864	OC(=O)c1sc2cc(ccc2c1Cl)n3c(S)nnc3c4cccc(Br)c4	9286	2
1511384	predicted	4.35839696666828	2.57914681386646	inhibitor	molregno	1511384	Oc1c(F)cc(cc1F)n2ccc(c2)C(=O)c3ccc(Br)cc3F	7160	2
2033868	predicted	6.28025	3.45802661314965	inhibitor	molregno	2033868	OC(=O)c1ccc2c(c1)nc(Nc3ccc(F)c(Cl)c3)c4ncsc24	11134	2
296319	predicted	5.06952956958039	3.02472718195312	inhibitor	molregno	296319	Oc1c2C(=O)N(C(=O)c2c(O)c3nccnc13)c4ccc5OCOc5c4	2314	3
425297	predicted	4.3812689718243	3.42779884907488	inhibitor	drug	EUDISTOMIN Y4	Oc1ccc(cc1Br)C(=O)c2nccc3c4cc(Br)ccc4[nH]c23	3282	7
1222268	predicted	3.02715912507003	5.06472800892788	enhancer	molregno	1222268	Brc1ccc2OC(=O)C(=Cc2c1)c3csc(n3)c4ccccc4	4489	4
1518944	predicted	4.31939550488323	2.32777686382339	inhibitor	molregno	1518944	Fc1cc(Oc2ccc(Cl)cc2c3ccnnc3)c(Cl)cc1S(=O)(=O)Nc4ncns4	9079	2
298692	predicted	4.40531616237	2.63501441605958	inhibitor	molregno	298692	OC(=O)\C(=C\c1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O)\c3ccc(cc3)[N+](=O)[O-]	2332	8
1148317	predicted	3.05246488069393	5.1286247198924	enhancer	molregno	1148317	Oc1ccc2cc(Cl)c(Cl)c(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c2c1	1090	4
2033844	predicted	5.04995961034198	3.15116261419527	inhibitor	molregno	2033844	OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3F)c4ccsc24	11134	2
2033698	predicted	5.04995961034198	3.15116261419527	inhibitor	molregno	2033698	OC(=O)c1ccc2c(c1)nc(Nc3ccc(F)c(Cl)c3)c4ccsc24	11134	2
1515190	predicted	4.5729405619892	2.00043451177402	inhibitor	molregno	1515190	NS(=O)(=O)c1ccc2c(c1)sc3nc(cn23)C4=Cc5cc(Cl)ccc5OC4=O	9052	5
2016514	predicted	4.55409864640797	4.39786259479237	inhibitor	molregno	2016514	Clc1cc(Oc2ccc(cc2C#N)S(=O)(=O)Nc3cccnn3)ccc1C#N	11156	2
1517461	predicted	4.60637624842678	2.58338574037076	inhibitor	molregno	1517461	Clc1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc3ncns3)c(c1)c4ccsn4	9079	2
796804	actual	3	5.82557590031178	enhancer	molregno	796804	Oc1ccc2C(=O)N(C(=O)c3cccc1c23)c4ccc(Cl)cc4	4637	32
1588803	predicted	5.82964805086087	3.05794935775408	inhibitor	molregno	1588803	OC(=O)C(=O)CC(=O)c1ccc2ccc3cc(F)ccc3c2c1F	2882	2
491638	predicted	5.69371245607028	2.60062474984897	inhibitor	molregno	491638	OC(=O)c1cc2ccc3c4ccc(cc4[nH]c3c2cc1O)C(F)(F)F	3646	2
217538	predicted	4.521	2.83063124554471	inhibitor	molregno	217538	OC(=O)c1cc(F)ccc1\N=C\c2nc(oc2O)c3ccc(cc3)C(F)(F)F	1104	2
1586562	predicted	4.32299790000837	2.93133867139754	inhibitor	molregno	1586562	[O-][N+](=O)c1ccc(\C=C\2/S\C(=N\c3nnc(s3)c4ccc(F)cc4)\NC2=O)cc1	4045	2
387814	predicted	4.17580982299259	5.87585043149235	enhancer	molregno	387814	Oc1ccc(OS(=O)(=O)O)c2c3[nH]c4ccccc4c3c5C(=O)NC(=O)c5c12	2728	5
572944	actual	5.246	2.00043451177402	inhibitor	molregno	572944	NC1=C(C#N)C(C(=C2S\C(=C/c3cccs3)\C(=O)N12)C#N)c4cccs4	4005	24
937884	predicted	3	5.30038559925413	enhancer	molregno	937884	Cc1c(nnn1c2ccc(Br)cc2F)c3onc(n3)c4ccc5OCOc5c4	4671	5
586674	predicted	4.29517492287031	3.51147610574921	inhibitor	molregno	586674	Nc1nonc1n2nnc(C(=O)NN=Cc3ccc(F)c(Br)c3)c2c4ccc(cc4)[N+](=O)[O-]	4145	3
2033843	predicted	4.7387566630073	3.54948003271152	inhibitor	molregno	2033843	OC(=O)c1ccc2c(c1)nc(Nc3cccc(Br)c3)c4ccsc24	11134	2
1069003	predicted	4.33425	2.98102136364333	inhibitor	molregno	1069003	COc1cc(\C=C\2/SC(=O)NC2=O)ccc1Oc3ccc(cc3Br)C#N	4976	2
1779568	predicted	4.36331123435037	2.79464795668728	inhibitor	molregno	1779568	Brc1ccc(cc1)N2C(=S)NC(=O)\C(=C\c3ccc4OCOc4c3)\C2=O	4640	5
1626967	predicted	3	5.07964706415327	enhancer	molregno	1626967	FC(F)Oc1ccc(cc1)c2nnc3cncc(Nc4ccc(Cl)c(Cl)c4)n23	9522	2
461407	predicted	3.01122488115812	5.16074060983267	enhancer	molregno	461407	CC(=O)C1=C(Nc2cccc(c2)C(F)(F)F)Nc3c(Cl)c(Cl)ccc3C1=O	3685	2
472388	predicted	4.43301658426316	3.48946197380672	inhibitor	molregno	472388	OC(=O)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc23)cc1	3403	2
383462	predicted	4.67048039243168	2.32777686382339	inhibitor	molregno	383462	OC(=O)CN1C(=S)S\C(=C\c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)\C1=O	2396	2
1521392	predicted	4.32951571253687	2.83861753144079	inhibitor	molregno	1521392	OC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2Cl)ccc1Oc3cncc(Cl)c3	2916	2
2033819	predicted	5.16125	3.15116261419527	inhibitor	molregno	2033819	OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4ccsc24	11134	2
2033701	predicted	5.16125	3.15116261419527	inhibitor	molregno	2033701	OC(=O)c1ccc2c(c1)nc(Nc3ccc(Cl)cc3)c4ccsc24	11134	2
1588804	predicted	5.13258460049193	3.90044092721245	inhibitor	molregno	1588804	OC(=O)C(=O)CC(=O)c1ccc2c(ccc3cc(Cl)ccc23)c1	2882	6
1588805	predicted	5.01640735876377	3.90444555376222	inhibitor	molregno	1588805	OC(=O)C(=O)CC(=O)c1ccc2c(ccc3ccc(Cl)cc23)c1	2882	6
1588807	predicted	5.82964805086087	3.87641316791385	inhibitor	molregno	1588807	OC(=O)C(=O)CC(=O)c1ccc2ccc3c(Cl)cccc3c2c1	2882	2
1588806	predicted	5.82964805086087	3.87641316791385	inhibitor	molregno	1588806	OC(=O)C(=O)CC(=O)c1ccc2c(ccc3c(Cl)cccc23)c1	2882	2
96393	predicted	4.32429024722506	3.32152338053982	inhibitor	molregno	96393	Fc1ccc2N3C(=O)C(C(=O)Nc4nncs4)c5cccc(Cc2c1)c35	1411	5
1588800	predicted	5.82964805086087	3.58039773786784	inhibitor	molregno	1588800	OC(=O)C(=O)CC(=O)c1ccc2ccc3c(F)cccc3c2c1	2882	2
1588801	predicted	5.82964805086087	3.58039773786784	inhibitor	molregno	1588801	OC(=O)C(=O)CC(=O)c1ccc2c(ccc3c(F)cccc23)c1	2882	2
1588802	predicted	5.82964805086087	3.05794935775408	inhibitor	molregno	1588802	OC(=O)C(=O)CC(=O)c1ccc2ccc3ccccc3c2c1F	2882	2
875647	actual	8.062	2.00043451177402	inhibitor	molregno	875647	OC(=O)c1ccc(cc1)N2C(=S)S\C(=C/c3nc4ccccc4[nH]3)\C2=O	4642	12
849768	actual	5.481	2.00043451177402	inhibitor	molregno	849768	OC(=O)c1cccc(c1)N2C(=S)S\C(=C/c3nc4ccccc4[nH]3)\C2=O	4642	9
1271347	predicted	4.30014506860069	3.51634602642896	inhibitor	molregno	1271347	N#C\C(=C/c1ccc(s1)c2occc2)\c3nc4ccccc4[nH]3	3364	2
1978303	predicted	4.55151342910371	2.57574131708312	inhibitor	molregno	1978303	Cc1nc(cs1)C#Cc2cncc(c2)c3cccc(c3)C#N	11076	2
986038	predicted	4.64791203453757	4.39137080292855	inhibitor	molregno	986038	CC(=O)O.Oc1[nH]c2ccccc2c1N=Nc3ncnc4c3oc5ccccc45	5742	5
1024617	actual	3	5.01737409606942	enhancer	molregno	1024617	Nc1c(C#N)c2nc3ccccc3nc2n1c4cccc(c4)C(=O)O	4922	18
2049336	predicted	5.3955	4.98305538295064	both	molregno	2049336	c1cnc2ccc(cc2c1)c3ccc4nnc(c5cscn5)n4c3	11340	2
24330	predicted	4.46496968632009	3.95762597146695	inhibitor	molregno	24330	OC(=O)CC1=NN(Cc2nc3ccccc3s2)C(=O)c4ccc(Br)cc14	871	2
24193	predicted	4.46496968632009	3.95762597146695	inhibitor	molregno	24193	OC(=O)CC1=NN(Cc2nc3ccccc3s2)C(=O)c4cc(Br)ccc14	871	3
24141	predicted	4.46496968632009	3.75324406557953	inhibitor	molregno	24141	OC(=O)CC1=NN(Cc2nc3ccc(Br)cc3s2)C(=O)c4ccccc14	871	3
24149	predicted	4.46496968632009	3.75324406557953	inhibitor	molregno	24149	OC(=O)CC1=NN(Cc2nc3cccc(Br)c3s2)C(=O)c4ccccc14	871	3
867400	actual	3	8.99995656838041	enhancer	molregno	867400	[O-][N+](=O)c1cnn(Cc2oc(cc2)C(=O)Nc3ccc(Br)c4cccnc34)c1	6188	13
1688922	predicted	4.36961269981448	2.70318326849354	inhibitor	molregno	1688922	OC(=O)c1cc(N\N=C\c2oc(cc2)c3ccc(F)cc3)ccc1Cl	5884	19
1144352	predicted	3.28204793904844	5.00459864715451	enhancer	molregno	1144352	ON1CCc2c(ncc3c2ccn3Cc4ccc(F)c(Cl)c4C#N)C1=O	7475	4
998057	predicted	5.08791026640342	3.30718310564219	inhibitor	molregno	998057	Cc1ccc[n+](c1)\C(=C/[C-](C#N)C#N)\C(=O)c2ccc(Cl)cc2	6409	2
434884	predicted	4.32928556662677	2.78994214896586	inhibitor	molregno	434884	Cc1cc(on1)C2=C(c3ccncc3)c4cc(Cl)ccc4NC2=O	3228	2
1570737	predicted	4.81571968632008	2.00043451177402	inhibitor	molregno	1570737	OC(=O)c1cccc2nc(Nc3cccc(Cl)c3)c4cccn4c12	8377	4
1570735	predicted	4.81	2.00043451177402	inhibitor	molregno	1570735	OC(=O)c1ccc2nc(Nc3cccc(Cl)c3)c4cccn4c2c1	8377	9
1570733	predicted	4.453425	2.00043451177402	inhibitor	molregno	1570733	OC(=O)c1ccc2c(c1)nc(Nc3cccc(Cl)c3)c4cccn24	8377	9
1818436	predicted	3.29838356567135	5.09122940110315	enhancer	molregno	1818436	Clc1cccc(c1)S(=O)(=O)Cc2nc(C3=CNC(=O)C=C3)c4sccc4n2	9843	2
1678591	actual	5.276	2.00043451177402	inhibitor	molregno	1678591	Sc1nnc(c2ccccn2)n1\N=C\c3oc(cc3)c4ccccc4Cl	4795	22
1820185	predicted	4.38000781693193	3.253581577854	inhibitor	molregno	1820185	Nc1n[nH]c2nc(cnc12)c3ccc(NS(=O)(=O)c4cc(Cl)ccc4C#N)cc3	2427	2
345005	predicted	3.18660179614024	5.26513551503738	enhancer	molregno	345005	Clc1ccc2NC(=O)[C@]3(C[C@@H]3c4oc5ccccc5c4)c2c1	2653	3
344664	predicted	3	6.32618256792733	enhancer	molregno	344664	Clc1ccc2NC(=O)[C@]3(C[C@@H]3c4cc5ccccc5s4)c2c1	2653	3
2069871	predicted	4.30766808333535	2.58167313193579	inhibitor	molregno	2069871	Oc1ccc(cc1C(=O)N\N=C\c2cccs2)c3ccc(F)cc3F	4704	2
154369	predicted	3.73575066962833	5.19781569962843	enhancer	molregno	154369	OC(=O)C1=CN(C2CC2)c3c(F)c(c(F)cc3C1=O)c4ccncc4	125	3
1783460	predicted	3.40694569555725	6.47190649722898	enhancer	molregno	1783460	NC1=Nc2[nH]c(c3ccc(F)cc3)c(c4ccc(F)cc4)c2C(=O)N1	3279	2
233064	predicted	4.49742535286702	2.47608325976181	inhibitor	molregno	233064	NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1	921	4
232414	predicted	4.49742535286702	2.47608325976181	inhibitor	molregno	232414	NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)cc1	921	4
1589769	predicted	4.40594857127575	3.17538872157006	inhibitor	molregno	1589769	OC1=CC(=C(NC1=O)c2ccc(cc2)c3nnn[nH]3)c4ccc(F)cc4	9381	3
1589771	predicted	4.41126869017498	3.54101684584369	inhibitor	molregno	1589771	OC1=CC(=C(NC1=O)c2ccc(F)cc2)c3ccc(cc3)c4nnn[nH]4	9381	3
2080133	predicted	4.57800033481416	3.66247495831471	inhibitor	molregno	2080133	N#Cc1cnc(cc1c2ccccc2)c3ccccc3	1522	2
180932	predicted	3.18203864713757	5.2086576889689	enhancer	molregno	180932	O=C(Nc1ccc2cc(ccc2c1)C#N)c3ccccc3	2046	6
1214840	predicted	5.09325	2.65463223458503	inhibitor	molregno	1214840	o1nc(cc1c2ccccc2)c3cc(on3)c4ccccc4	7871	3
425299	predicted	3.37016816203658	6.18446231238461	enhancer	drug	EUDISTOMIN Y1	Oc1ccc(cc1)C(=O)c2nccc3c4ccccc4[nH]c23	3282	3
876222	predicted	4.38879609963801	2.3254403510955	inhibitor	molregno	876222	OC(=O)CSc1nc(nc2c1oc3ccccc23)c4ccccc4	6436	5
922372	actual	3	5.19426522798427	enhancer	molregno	922372	NC1=C(C#N)C(c2ccsc2)c3ccc4ccccc4c3O1	4820	22
893769	actual	3	5	enhancer	molregno	893769	NC1=C(C#N)C(c2cccnc2)c3ccc4cccnc4c3O1	2528	31
388003	predicted	5.2133459819566	2.93974375229773	inhibitor	molregno	388003	Oc1cccc(c1)c2nc3nc(O)nc(O)c3nc2c4cccc(O)c4	2940	2
1963737	predicted	4.47151559505267	3.01998113332439	inhibitor	molregno	1963737	[O-][N+](=O)c1ccc2oc(cc2c1)c3csc(NC(=O)Nc4ccccc4)n3	10830	3
1066962	predicted	3.10614805086087	5.28375285686011	enhancer	molregno	1066962	[O-][N+](=O)c1cc(c([N]N(c2ccccc2)c3ccccc3)c(c1)[N+](=O)[O-])[N+](=O)[O-]	7148	2
1610626	predicted	3.22486847755365	5.32730014710857	enhancer	molregno	1610626	NN1C(=O)C(=C(C1=O)c2n[nH]c3ncccc23)c4c[nH]c5ccccc45	9434	2
1479275	predicted	3	5.18248173345392	enhancer	molregno	1479275	COc1ccc(cc1)C(=O)Nc2c(cnn2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C#N	3867	2
318908	predicted	4.34275402768622	2.67474531912151	inhibitor	molregno	318908	Oc1c2ccccc2c(O)c3c([nH]nc13)C(=O)NNc4ccc(cc4[N+](=O)[O-])[N+](=O)[O-]	2474	2
251120	predicted	3.09680403582007	6.56077276046498	enhancer	molregno	251120	OC1(C=CC(=O)c2ccccc12)c3cc4ccccc4s3	1774	2
378793	predicted	4.42812631239412	3.94350099203902	inhibitor	molregno	378793	OC(=O)C(=O)CC(=O)c1c2ccccc2cc3ccccc13	2882	2
378790	predicted	4.42812631239412	3.94350099203902	inhibitor	molregno	378790	OC(=O)C(=O)CC(=O)c1ccc2c(ccc3ccccc23)c1	2882	5
378789	predicted	4.39581627230207	3.80828920864938	inhibitor	molregno	378789	OC(=O)C(=O)CC(=O)c1ccc2ccc3ccccc3c2c1	2882	4
378792	predicted	5.23689805086087	3.58039773786784	inhibitor	molregno	378792	OC(=O)C(=O)CC(=O)c1ccc2cc3ccccc3cc2c1	2882	2
378791	predicted	4.42812631239412	3.94350099203902	inhibitor	molregno	378791	OC(=O)C(=O)CC(=O)c1cc2ccccc2c3ccccc13	2882	2
510973	predicted	3.1023033131186	5.04642892706212	enhancer	molregno	510973	OC(=O)\C=C\c1ccc(O)c2OC3C(C(=O)c4cc(O)c(O)cc34)c12	1383	4
385164	predicted	4.37522607183606	2.5814264164423	inhibitor	drug	NORSTICTIC ACID	Cc1cc(O)c(C=O)c2Oc3c(OC(=O)c12)c(C)c(O)c4C(=O)OC(O)c34	1850	18
1319598	predicted	4.4315	2.78275799929776	inhibitor	molregno	1319598	OC(=O)C(F)(F)F.BrC1=CC2(CCNC3=C2C4=NCCc5c[nH]c(C3=O)c45)C=C(Br)C1=O	447	65
442958	predicted	4.30809482758621	2.84232002443928	inhibitor	drug	DISCORHABDIN C	BrC1=CC2(CCNC3=C2C4=NCCc5c[nH]c(C3=O)c45)C=C(Br)C1=O	447	12
2000213	predicted	4.47261196353287	2.95419656866369	inhibitor	molregno	2000213	NCc1ccc(cc1)c2c(O)cc(Br)c3NC(=O)c4sccc4c23	11095	2
1794642	predicted	4.33830927771128	2.51176525647068	inhibitor	molregno	1794642	NS(=O)(=O)c1ccc(cc1)n2cc(c3ccc(Br)cc3)c4C(=S)NC(=S)Nc24	9973	6
1618849	predicted	3.77222718523608	5.02939532111843	enhancer	molregno	1618849	Nc1ccc(OCc2cn(nn2)C3=CC(=O)Oc4ccc(Br)cc34)cc1	9481	4
342627	predicted	4.37765966559746	2.90267717461856	inhibitor	molregno	342627	OC(=O)c1ccc2Oc3ncnc(Nc4cccc(Br)c4)c3NCc2c1	2632	2
1337151	predicted	4.46692464347437	3.00891996359915	inhibitor	molregno	1337151	OC(=O)[C@H]1O[C@@H]1C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2	4243	2
1949269	predicted	3.11210684426895	5.25622307837838	enhancer	molregno	1949269	Clc1ccc(NC(=O)Nc2ccc(cc2)c3cccnc3)c(Cl)c1	10759	4
1949271	predicted	3.31345597173032	5.33148057729437	enhancer	molregno	1949271	Clc1ccc(NC(=O)Nc2ccc(cc2)c3cccnc3)cc1Cl	10759	4
1297608	actual	3	5.72015930340596	enhancer	molregno	1297608	CC(=O)\C(=N/Nc1ccc(Cl)cc1Cl)\Sc2cccc3cccnc23	4800	26
960264	actual	3	5.10473535052001	enhancer	molregno	960264	COC(=O)C1=CN(N(C)c2ncc(cc2Cl)C(F)(F)F)C(=O)c3ccccc13	4900	7
1203823	predicted	4.32062046213847	2.96215667226327	inhibitor	molregno	1203823	OC(c1ccc(Cl)cc1)(c2cccnc2)c3ccccc3F	7732	2
1204076	predicted	4.31965567043806	2.96966973236779	inhibitor	molregno	1204076	OC(c1ccc(Cl)cc1)(c2cccnc2)c3cccc(F)c3	7734	2
1203798	predicted	4.29555238172355	2.81004471934998	inhibitor	molregno	1203798	OC(c1cccnc1)(c2cccc(F)c2)c3ccccc3Cl	7732	2
596468	predicted	3.07887048930595	5.25670144180451	enhancer	molregno	596468	Clc1ccc(Nc2ncc3CC(=O)Nc4ccccc4c3n2)cc1	4239	2
1276055	predicted	3.04683174187698	5.07443277896841	enhancer	molregno	1276055	Clc1ccc2c(NC(=O)Cc3cnc(Nc4ccccc4)nc23)c1	4239	2
596540	predicted	3.03939432979445	5.08387291937948	enhancer	molregno	596540	Clc1ccccc1Nc2ncc3CC(=O)Nc4ccccc4c3n2	4239	2
1321555	predicted	4.40295437169754	2.09577176093707	inhibitor	molregno	1321555	OC(=O)c1ccccc1NC(=O)C(=O)N\N=C\C(=C\c2ccc(cc2)[N+](=O)[O-])\Cl	5743	23
1957832	predicted	4.40421968632009	2.59350099133633	inhibitor	molregno	1957832	COc1ccc(cc1)c2ccncc2c3cc(F)c(O)c(F)c3	10799	2
1070546	predicted	4.32833446666828	2.71842494587024	inhibitor	molregno	1070546	COc1ccc(cc1)C(=O)c2ccn(c2)c3cc(F)c(O)c(F)c3	7160	2
1070547	predicted	4.32833446666828	2.71842494587024	inhibitor	molregno	1070547	COc1cccc(c1)C(=O)c2ccn(c2)c3cc(F)c(O)c(F)c3	7160	2
2009573	predicted	4.37079061735003	2.39399355260225	inhibitor	molregno	2009573	Cc1onc(c1COc2cc(c(cn2)C(=O)O)C(F)(F)F)c3ccccc3	10972	2
1224147	actual	3	8.99995656838041	enhancer	molregno	1224147	CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3	7776	2
552130	predicted	3	5.02656789651566	enhancer	molregno	552130	Cl.Fc1ccc(\C=N\OC(Cn2ccnc2)c3ccc(F)cc3F)c(F)c1	34	3
71312	predicted	3.14180994733961	5.96290898553952	enhancer	molregno	71312	C[C@H]1COc2c3N1C=C(C(=O)O)C(=O)c3cc(F)c2c4ccncc4	2040	3
1783459	predicted	3.09057052065228	5.36183562702528	enhancer	molregno	1783459	NC1=Nc2[nH]c(c3ccc(F)cc3)c(c4ccccc4)c2C(=O)N1	3279	2
1831389	predicted	4.37947465807688	3.45629767056421	inhibitor	molregno	1831389	Fc1ccc(cc1)N2C=Cc3nc(COc4cccnc4)cn3C2=O	10006	2
1584151	predicted	4.66275	3.54223838909663	inhibitor	molregno	1584151	Cc1cc[n+](cc1)[C-](C=C(C#N)C#N)C(=O)c2ccccc2	9356	3
1338837	predicted	3	5.22338986681872	enhancer	molregno	1338837	Oc1ccc2c(ccnc2c1)c3cnn(c3)c4ccccc4	8498	2
866069	actual	3	5.32735893438633	enhancer	molregno	866069	Cc1ccccc1Cn2nnc3C(=O)c4ccccc4C(=O)c23	5227	15
1968508	predicted	3.06891139189877	5.02643669073872	enhancer	molregno	1968508	Cc1ccc(Cn2nnc3C(=O)c4ccccc4C(=O)c23)cc1	5227	3
961539	actual	3	5	enhancer	molregno	961539	COC(=O)c1nnn(c2cccc(c2)C#C)c1c3ccccc3	6889	6
1634213	actual	5.451	2.00043451177402	inhibitor	molregno	1634213	Oc1cc(nc2NN(C(=O)c12)c3ccccc3)c4ccccc4	1868	13
1443583	predicted	3.17456752341442	5.00512507011667	enhancer	molregno	1443583	ON1C(=O)C=C(C=C1c2cnc3[nH]ccc3c2)c4ccccc4	8867	2
245257	predicted	3.54814481698919	5.93010744312054	enhancer	molregno	245257	O=C(OCc1cccnc1)c2cc3c(c[nH]2)nc4ccccc34	1927	16
118673	predicted	3.10185660819665	7.25007605422882	enhancer	molregno	118673	CCC(=O)Nc1ccc2N3C(=O)c4ccccc4N=C3C(=O)c2c1	493	8
845879	predicted	4.36959269155411	2.771803193069	inhibitor	molregno	845879	Cc1c(O)ccc(c1O)c2[nH]nc(C(=O)O)c2c3nc4ccccc4s3	5359	11
814130	actual	6.295	2.00043451177402	inhibitor	molregno	814130	[O-][N+](=O)c1ccccc1c2oc(\C=C\3/C(=O)NC(=O)N(CC=C)C3=O)cc2	4046	26
619368	predicted	3.11334267681903	5.06079200370774	enhancer	molregno	619368	COc1cc(\C=C/2\SC(=S)N(NC(=O)c3ccccc3[N+](=O)[O-])C2=O)ccc1O	2600	2
388004	predicted	5.104	2.89812833263705	inhibitor	molregno	388004	Nc1nc(O)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4	2940	2
1793558	predicted	4.38893785492941	3.25350876982514	inhibitor	molregno	1793558	COC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)(=O)c3c[nH]c4ccc(cc34)C#N	8504	2
1678803	actual	4.965	2.00043451177402	inhibitor	molregno	1678803	Sc1nnc(c2ccccn2)n1\N=C\c3cccc4ccccc34	5560	19
1288350	predicted	4.310299039028	3.18629906590948	inhibitor	molregno	1288350	Oc1cc2cc([nH]c2c3ccccc13)c4ccccc4	3335	2
2092907	predicted	3.15278491229497	5.03189143123737	enhancer	molregno	2092907	C=C1C(c2ccccc2)C3(OC1=O)C(=O)Nc4ccccc34	11649	2
1302150	predicted	4.40493694123054	2.61887146848698	inhibitor	molregno	1302150	O=C1Nc2ccccc2SC1C3OC(=CC3=O)c4ccccc4	8358	2
1098069	actual	5.467	2.00043451177402	inhibitor	molregno	1098069	OC(=O)c1cc(O)ccc1NC(=O)c2cccc3ccccc23	1879	5
1006437	actual	5.649	2.00043451177402	inhibitor	molregno	1006437	Oc1ccc(NC(=O)c2oc(cc2)C(=O)c3ccccc3)cc1	5002	19
235932	predicted	4.48477733984431	3.69963697021893	inhibitor	molregno	235932	OC(=O)c1cccc2ccc(\C=C\c3ccc(O)c(O)c3)nc12	959	3
287723	predicted	4.50409797677964	2.97228963816837	inhibitor	molregno	287723	OC(=O)C(Oc1cc(OCc2ccsc2)ccc1C#N)c3occc3	1308	2
836307	predicted	6.681	2.00043451177402	inhibitor	molregno	836307	OC(=O)C(N1C(=S)S\C(=C\c2ccc(O)c(O)c2)\C1=O)c3ccccc3	4670	36
1008190	actual	3	5.32735893438633	enhancer	molregno	1008190	CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3ccc4OCOc4c3	5187	4
968651	predicted	5.428	2.00043451177402	inhibitor	molregno	968651	COc1cc(\C=C/2\SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c3occc3	2396	11
426284	predicted	3.8999418038272	5.65071956857664	enhancer	molregno	426284	OC(=O)CCN1C(=O)S\C(=C/c2ccc(s2)c3ccc(O)c(c3)C(=O)O)\C1=O	3304	2
426331	predicted	3.00571968632008	5.07695729034199	enhancer	molregno	426331	OC(=O)CCN1C(=O)S\C(=C/c2oc(cc2)c3ccc(O)c(c3)C(=O)O)\C1=O	3304	2
46252	predicted	4.787531616237	3.62011112598933	inhibitor	molregno	46252	O=C1C(Sc2ccccc2n3cccc13)c4ccccc4	1213	3
412416	predicted	4.53375	2.48649691334699	inhibitor	molregno	412416	CC(C)c1cc(Oc2c(Br)cc3oc(cc3c2Br)C(=O)O)ccc1O	2622	3
845346	actual	3	5.15806815492241	enhancer	molregno	845346	Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc3ccccc3Cl)n1	5866	10
892543	predicted	4.70004437500458	2.73250994944186	inhibitor	molregno	892543	OC(=O)CCc1ccc(c2cccs2)n1NC(=O)c3ccc(Cl)cc3Cl	6526	6
633796	predicted	4.38050922386664	2.49099553994558	inhibitor	molregno	633796	OC(=O)C[C@@H]1[C@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3	4388	2
633794	predicted	4.34332061342867	2.56466530681095	inhibitor	molregno	633794	OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3	4388	9
1680462	actual	6.042	2.00043451177402	inhibitor	molregno	1680462	Cc1nn(c(Cl)c1\C=N\Nc2ccc(Cl)c(c2)C(=O)O)c3ccccc3	4994	26
2022835	predicted	4.6565	3.32019610316646	inhibitor	molregno	2022835	[O-][n+]1cc2cc(NC(=O)C3CC3)ncc2cc1c4ccccc4Cl	10999	2
2021052	predicted	3	5.50019554007722	enhancer	molregno	2021052	OC(=O)CC(NC(=O)c1ccc2cnccc2n1)c3ccccc3Cl	11132	2
916428	predicted	3.01779837453751	5.18422296607012	enhancer	molregno	916428	Clc1ccccc1c2nsc(SCC(=O)NCc3ccc4OCOc4c3)n2	6443	3
898907	predicted	4.38041499269446	2.14915712648264	inhibitor	molregno	898907	COc1cc(\C=C/2\C(=O)NN(C2=O)c3ccc(C)c(Cl)c3)cc(c1O)[N+](=O)[O-]	4883	19
1746406	predicted	4.30880618672172	3.52440215609594	inhibitor	molregno	1746406	Cl.Nc1nc(c[nH]1)c2ccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)cc2	1813	2
1746397	predicted	4.31440355534571	3.65764252869136	inhibitor	molregno	1746397	Cl.Nc1nc(c[nH]1)c2cccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c2	1813	4
181061	predicted	4.44239513816703	3.03648355592064	inhibitor	molregno	181061	COc1ccc(cc1c2ccc3c(Cl)cnc(N=C(N)N)c3c2)C#N	2291	4
437328	predicted	4.35806198336642	2.33518605624424	inhibitor	molregno	437328	[Na+].[O-]C(=O)c1cnc(Cc2cc(Cl)ccc2OCc3ccccc3)s1	3214	2
437380	predicted	4.54588867192686	2.48274705536372	inhibitor	molregno	437380	[Na+].[O-]C(=O)c1coc(Cc2cc(Cl)ccc2OCc3ccccc3)n1	3215	2
21758	predicted	3.40748621306294	5.07060343598665	enhancer	molregno	21758	CC1(O)OC(=O)C(=C1c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(F)c3	821	2
1845813	predicted	3.01983114514736	6.37717569086816	enhancer	molregno	1845813	FC(F)(F)CN(Cc1occc1)C(=O)CSc2oc(nn2)c3ccc4OCOc4c3	10093	4
2014008	predicted	3.24681683199833	5.27885754657011	enhancer	molregno	2014008	NC1=N[C@@](CF)([C@@H](F)CO1)c2cc(NC(=O)c3ccc(cn3)[N+]#[C-])ccc2F	10917	2
2014009	predicted	3.24681683199833	5.27885754657011	enhancer	molregno	2014009	NC1=N[C@@](CF)([C@H](F)CO1)c2cc(NC(=O)c3ccc(cn3)[N+]#[C-])ccc2F	10917	2
2089123	predicted	4.967	2.66640331590288	inhibitor	molregno	2089123	Cc1cccc(\C=N\NC(=O)c2cnc3c(F)cccc3c2O)c1	11610	2
2089122	predicted	4.967	2.66640331590288	inhibitor	molregno	2089122	Cc1ccccc1\C=N\NC(=O)c2cnc3c(F)cccc3c2O	11610	2
2030590	predicted	3.37910927023522	6.63183285223209	enhancer	molregno	2030590	Nc1ncc(cn1)c2ccc(cc2F)c3ccccc3OCC(=O)O	11218	2
1746396	predicted	5.17265906174536	3.14933896589267	inhibitor	molregno	1746396	Cl.Nc1nc(c[nH]1)c2cccc(NC(=O)c3cc4cc(F)ccc4[nH]3)c2	1813	3
968107	actual	5.414	2.00043451177402	inhibitor	molregno	968107	Fc1ccc(CSc2nnc(c3cnccn3)n2Cc4occc4)cc1	6372	9
836352	actual	3	5.10473535052001	enhancer	molregno	836352	Cc1ccccc1CN2C=Nc3c(oc4ccccc34)C2=O	6232	6
2092784	predicted	4.47994976231624	3.42341492012869	inhibitor	molregno	2092784	COc1ccc2c(c1)nc(c3ccc(O)cc3)c4cccn24	11647	2
655624	predicted	4.46025	3.19270259162493	inhibitor	molregno	655624	NCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O	9075	3
1308431	predicted	4.28174598175847	2.89417648910843	inhibitor	molregno	1308431	Oc1ccc2NC(NC(=O)c2c1)c3cccc4ccccc34	7247	2
1678832	predicted	4.57708241059523	2.45277005269855	inhibitor	molregno	1678832	OC(=O)c1cccc(N\N=C\c2cccc3ccccc23)c1	5886	18
1791970	predicted	3.19490412637294	5.18391635405659	enhancer	molregno	1791970	Cc1oc(cc1)c2nc3ccccc3n2S(=O)(=O)c4ccccc4	9913	2
128697	predicted	5.19656714551855	3.18639954273123	inhibitor	molregno	128697	CC(=O)c1cccc(NC(=O)C2=Cc3ccc(O)c(O)c3OC2=N)c1	654	5
647068	predicted	4.31946596328168	2.76773486586586	inhibitor	molregno	647068	Cc1ccc(COc2ccc(cc2[N+](=O)[O-])c3onc(c3)C(=O)O)cc1	3865	2
238870	predicted	3.02122961017217	5.19884554985021	enhancer	molregno	238870	CC1=C(C)c2ccc(OCc3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])cc2OC1=O	428	3
740079	actual	3	5.45425837176016	enhancer	molregno	740079	COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OCC(=O)NC(=O)c2ccccc2	6925	3
852810	predicted	4.54209014603202	2.58598555456075	inhibitor	molregno	852810	O=C1CSC(N1c2ccc3ccccc3c2)c4ccccn4	3739	4
957560	predicted	3.03968320580582	4.98004362898069	enhancer	molregno	957560	COc1ccc2nc(C)cc(Sc3nc4ccccc4s3)c2c1	5322	31
461144	predicted	3.03637597127143	5.35753436861846	enhancer	molregno	461144	N#Cc1cccc(c1)c2cncnc2NCc3ccccc3	3683	6
742393	predicted	3.02718915353165	5.11860583461136	enhancer	molregno	742393	N#Cc1cccc(c1)c2nccc(NCc3ccccc3)n2	5209	9
1603551	predicted	4.29313568406112	2.22841047304278	inhibitor	molregno	1603551	N(c1ccc(Oc2ccccn2)cc1)c3nc4ccccc4[nH]3	5205	2
929209	predicted	3.15942615279712	5.18558420501398	enhancer	molregno	929209	COc1cccc(c1)c2cc(c3cccnc3)c(C#N)c(N)n2	5460	3
1845833	predicted	5.08975	2.40792725975843	inhibitor	molregno	1845833	N#Cc1nc(oc1NCc2cccnc2)C=Cc3ccccc3	10094	5
95533	predicted	3.56188977306195	6.29393619587157	enhancer	molregno	95533	NC(=N)c1ccc(cc1)c2oc(cc2)c3nc4ccccc4[nH]3	684	2
183733	predicted	3.08378147643132	5.99251394760437	enhancer	molregno	183733	O=C(Nc1ccccc1)Nc2ccc3c(c[nH]c3c2)c4ocnc4	455	3
2094842	predicted	3.15463956473661	5.09047350032544	enhancer	molregno	2094842	Cc1c(C(=O)CSc2nc3ccccc3[nH]2)[n+]([O-])c4ccccc4[n+]1[O-]	11677	2
1469871	predicted	3.06288152056542	4.99791418198751	enhancer	molregno	1469871	NS(=O)(=O)c1ccc(cc1)n2nc(c3ccccc3)c4c(O)cc(O)nc24	8907	2
383838	predicted	3.21560103994922	5.24406675297891	enhancer	molregno	383838	Nc1nccc2scc(c3ccc(NC(=O)Nc4cccs4)cc3)c12	2909	2
1750734	predicted	3.00778427072505	5.0809451923787	enhancer	molregno	1750734	Nc1nc(N)c2cc(Sc3cccc4ccccc34)ccc2n1	709	5
1312	predicted	3.01458673803369	5.0848259261517	enhancer	molregno	1312	Nc1nc(N)c2cc(Sc3ccc4ccccc4c3)ccc2n1	709	7
529823	predicted	3.07175992517007	5.3556563573337	enhancer	molregno	529823	Nc1nc(N)c2c(ccc3c2ccn3Cc4ccc(cc4)C#N)n1	3944	8
388015	predicted	4.827	3.04683937459208	inhibitor	molregno	388015	Nc1nc(N)c2nc(c3ccc(O)cc3)c(nc2n1)c4ccc(O)cc4	2943	2
387990	predicted	4.827	2.71826883150629	inhibitor	drug	TG100-115	Nc1nc(N)c2nc(c3cccc(O)c3)c(nc2n1)c4cccc(O)c4	2940	383
1836182	predicted	4.3827353124672	2.80122934326551	inhibitor	molregno	1836182	Nc1nccc(Oc2ccc(NC(=O)Nc3nc4ccccc4s3)cc2)n1	4805	2
351441	predicted	3	5.62597254724723	enhancer	molregno	351441	COc1ccc(cc1)N2N=C3N(C2=O)c4cccc(c4N=C3NC(=O)C)[N+](=O)[O-]	2716	2
1688324	actual	3	5.15806815492241	enhancer	molregno	1688324	Sc1nnc(c2cc([nH]n2)c3ccccc3)n1\N=C\C=C\c4occc4	5323	28
246391	predicted	4.91108094231599	3.95216460069701	inhibitor	molregno	246391	OC(=O)C(OC(=O)c1ccc(O)c(O)c1)C(OC(=O)c2ccc(O)c(O)c2)C(=O)O	1725	2
891871	actual	3	5.12240640009291	enhancer	molregno	891871	Cc1ccccc1C(=O)Oc2ccc3ccc(O)cc3c2	5748	16
970307	actual	3	4.98262590393058	enhancer	molregno	970307	COc1cccc(c1)C(=O)Oc2ccc3ccc(O)cc3c2	5748	13
1789513	predicted	5.14588268362029	2.00043451177402	inhibitor	molregno	1789513	OC(=O)Cc1cc(ccc1O)c2ccc3cc(O)ccc3c2	9971	3
350042	predicted	4.631	3.55977417173078	inhibitor	molregno	350042	OC(=O)C(=O)CC(=O)CC(=O)c1ccc(cc1)c2ccccc2	2681	2
1794095	predicted	4.6160259148019	2.79047286807513	inhibitor	molregno	1794095	CCCc1c(C(=O)O)c(O)cc2C(=O)c3cccc(O)c3C(=O)c12	3836	2
289191	predicted	5.2005	3.01548127207426	inhibitor	molregno	289191	Cc1cc(O)c(C=O)c2Oc3c(C)c(C(=O)O)c(O)c(C)c3OC(=O)c12	1808	2
340706	predicted	5.57164805086087	2.99782765804366	inhibitor	molregno	340706	CC(C)c1cc(Oc2c(Br)cc3[nH]c(cc3c2Br)C(=O)O)ccc1O	2622	3
476416	predicted	3.11880927771128	5.36436423377044	enhancer	molregno	476416	Fc1ccc(CCN2C=NC3C(Nc4ccc(Br)cc34)C2=O)cc1	3428	2
361430	predicted	4.29107397923405	3.13354976322271	inhibitor	molregno	361430	CC[C@@H]1OC(=C2[C@@H](C3=C(CCOC3=O)N=C12)c4ccc(F)c(Br)c4)O	2771	3
361438	predicted	4.29107397923405	3.13354976322271	inhibitor	molregno	361438	CC[C@H]1OC(=C2[C@@H](C3=C(CCOC3=O)N=C12)c4ccc(F)c(Br)c4)O	2771	3
810272	predicted	3.05945032300953	5.83690770603869	enhancer	molregno	810272	Cl.Brc1ccc(NC(c2ccccc2)c3ccncc3)cc1	5791	5
856299	actual	3	5.82557590031178	enhancer	molregno	856299	COc1ccc(cc1Br)C2Nc3cccc4cccc(N2)c34	6747	15
793462	actual	3	5.41017446508905	enhancer	molregno	793462	Brc1ccc(cc1)C2NC(=O)NC3=C2CCc4ccccc34	5130	22
987365	actual	5.158	2.00043451177402	inhibitor	molregno	987365	OC(=O)CCc1ccc(c2cccs2)n1NC(=O)c3ccccc3Br	6526	7
1262623	predicted	4.43197957359667	2.93783795486667	inhibitor	molregno	1262623	OC(=O)[C@@H]1Cc2c(CN1S(=O)(=O)c3ccc(Br)cc3)[nH]c4ccccc24	7938	5
1262837	predicted	4.43197957359667	2.93783795486667	inhibitor	molregno	1262837	OC(=O)[C@H]1Cc2c(CN1S(=O)(=O)c3ccc(Br)cc3)[nH]c4ccccc24	7938	5
1025733	predicted	3.10614805086087	5.09313917404602	enhancer	molregno	1025733	Cc1ccc(NC(=O)Cn2c(nc3ccccc23)c4nonc4N)c(Br)c1	6875	2
1448565	predicted	4.51360717701035	3.9513307295829	inhibitor	molregno	1448565	CN1[C@@H](CN(C1=O)c2cccnc2Cl)C(=O)NCc3cccc(c3Cl)C(F)(F)F	8872	2
1102097	actual	3	5.10473535052001	enhancer	molregno	1102097	NC(=O)CCCn1c(C(=O)c2cc(Cl)c(N)c(Cl)c2)c3ccc(cc3[n+]1[O-])[N+](=O)[O-]	4778	10
340737	predicted	4.4347918580429	2.7788706362572	inhibitor	molregno	340737	CC(C)c1cc(Oc2c(Cl)cc3[nH]c(cc3c2Cl)C(=O)O)ccc1O	2622	3
52874	predicted	3.00507391979237	5.41872598789069	enhancer	chemblDrug	ECONAZOLE	Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1	34	82
694824	predicted	3	5.36281986344159	enhancer	molregno	694824	Clc1ccc(CO[C@@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1	34	15
311994	predicted	3.18753063169585	5.39066192988776	enhancer	molregno	311994	Clc1ccc(cc1)C(CCn2ccnc2)Oc3ccc(Cl)cc3Cl	2428	6
137481	predicted	3.02335281217516	5.52113174317091	enhancer	molregno	137481	Clc1ccc(cc1)C(OCCn2ccnc2)c3ccc(Cl)cc3Cl	1827	2
449553	predicted	3.18753063169585	5.39066192988776	enhancer	molregno	449553	Clc1ccc(cc1)C(CCn2ccnc2)Oc3cc(Cl)cc(Cl)c3	2428	4
449552	predicted	3.18753063169585	5.39066192988776	enhancer	molregno	449552	Clc1ccc(cc1)C(CCn2ccnc2)Oc3c(Cl)cccc3Cl	2428	3
967378	actual	3	5.60205999132796	enhancer	molregno	967378	COc1ccc(\C=C\C(=O)Nc2cc(ccc2Cl)C(F)(F)F)cc1OC	5444	14
1208335	predicted	3.19487020468935	5.2220212725327	enhancer	molregno	1208335	CN(C(=O)CCc1onc(n1)c2ccccc2F)c3ccc(Cl)cc3	7781	2
1348431	predicted	4.76675	3.48259508547947	inhibitor	molregno	1348431	Nc1ncc(cc1c2cccc(CO)c2)c3ccc(Cl)cc3	8556	2
908614	actual	3	8.99995656838041	enhancer	molregno	908614	OC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(Cl)c(c3)C(=O)O	393	5
1739226	predicted	4.61177492958332	2.9135187855493	inhibitor	molregno	1739226	Cc1cc(Nc2ccc(C)c(Cl)c2)c3c(ccc4nc[nH]c34)n1	5665	2
1739227	predicted	4.61177492958332	2.92062687794808	inhibitor	molregno	1739227	Cc1cc(Nc2ccc(Cl)cc2C)c3c(ccc4nc[nH]c34)n1	5665	2
331391	predicted	4.47482787294513	2.86167944470647	inhibitor	molregno	331391	Cc1cn2N=C(c3ccc(N)cc3)c4cc(Cl)ccc4Cc2n1	2561	2
191238	predicted	4.34929315557082	3.23437089914193	inhibitor	molregno	191238	CCn1c2ccccc2c3nnc(N)c(c4ccccc4Cl)c13	775	2
1477644	predicted	3.23809711058838	5.34827773780634	enhancer	molregno	1477644	CN1C(=O)CN(C(=O)c2c1c(C#N)c3CCCn23)c4ccc(Cl)cc4	8934	2
1961269	predicted	4.28315268215712	2.67590308731462	inhibitor	molregno	1961269	COCCN1C(=O)Oc2cc3ncnc(Nc4ccc(Cl)cc4)c3cc12	10819	2
936771	actual	3	5.12240640009291	enhancer	molregno	936771	NC(=O)CCCn1c(C(=O)c2ccc(Cl)cc2)c3ccc(cc3[n+]1[O-])[N+](=O)[O-]	4778	10
458817	predicted	4.30158854060775	2.46103701383467	inhibitor	molregno	458817	Sc1oc(COC(Cn2nnc(n2)c3ccccc3)c4ccc(Cl)cc4)nn1	3760	5
737705	predicted	3.05204548644157	5.65287343617002	enhancer	molregno	737705	CCC1=NN2C(=NC(=O)\C(=C/c3c(C)nn(c3Cl)c4ccccc4)\C2=N)S1	5123	9
515064	predicted	3.2258412991857	5.24382800261307	enhancer	molregno	515064	Oc1cc(CC=C)c2OC(CC(=O)c2c1)c3ccc(Cl)cc3	1306	2
515061	predicted	3.2258412991857	5.16199203763392	enhancer	molregno	515061	Oc1ccc2C(=O)CC(Oc2c1CC=C)c3ccc(Cl)cc3	1306	2
145552	predicted	4.50536200285896	2.49594999779782	inhibitor	molregno	145552	OC1=C(CCCOc2cccc(Cl)c2)C(=O)Oc3ccccc13	317	2
1608390	predicted	3.01660482115668	5.50019554007722	enhancer	molregno	1608390	CSCOC1=CC(=O)Oc2cc(OCc3cccc(Cl)c3)ccc12	9422	2
424271	predicted	3	5.10365958125625	enhancer	molregno	424271	FC(F)(F)Oc1ccc(cc1)C(=O)NCCc2c[nH]c3ccccc23	3173	2
1618286	predicted	4.39327280322291	3.55404476286891	inhibitor	molregno	1618286	OC(=O)CNC(=O)C1=C(O)C2=C(CSC2)N(Cc3ccc(cc3)C(F)(F)F)C1=O	9479	2
1728183	predicted	4.70949593634378	3.24317593399851	inhibitor	molregno	1728183	FC(F)(F)C1=NC(=O)N(CC2CN2Cc3cnc4ccccc4c3)C=C1	9576	2
307143	predicted	3.924375	5.68826857948876	enhancer	molregno	307143	COc1ccc2c(C(=O)NC(CCC(=O)O)C(=O)O)c(F)ccc2c1C(F)(F)F	2402	2
1170443	predicted	3.21939839997677	5.28591374425477	enhancer	molregno	1170443	[I-].Cc1c2cc[n+](C)cc2c(C)c3c4ccc(F)cc4[nH]c13	2048	2
863921	actual	5.2	2.00043451177402	inhibitor	molregno	863921	Fc1ccc(Nc2c3CCCc3nc4ccccc24)cc1	4674	17
1757520	predicted	3	5.47662834406587	enhancer	molregno	1757520	COc1ccc(cc1)c2cc(F)cc3cc4C(=O)NCCn4c23	9816	2
1627935	predicted	3.1779837453751	5.51927079923379	enhancer	molregno	1627935	Fc1ccc(cc1C#N)[C@H]2C3=C(CCCC3=O)NC4=C2S(=O)(=O)CC4	1035	5
525447	predicted	4.6932257923586	2.78733058550242	inhibitor	molregno	525447	COc1ccc(CNc2ncnc3c4cc(F)ccc4[nH]c23)cc1	3963	3
1634611	predicted	4.44531066504366	3.2199378791453	inhibitor	molregno	1634611	CC1=C(\C=N\NC(=O)c2ccccc2F)C(=O)N(N1)c3ccccc3	4927	21
2027650	predicted	3	4.98360998005608	enhancer	molregno	2027650	COc1ccc(F)cc1c2cc(NC(=O)Cc3ccncc3)ncn2	11102	2
2027649	predicted	3	4.98360998005608	enhancer	molregno	2027649	COc1ccc(F)cc1c2cc(NC(=O)Cc3cccnc3)ncn2	11102	2
1024640	predicted	6.358	2.00043451177402	inhibitor	molregno	1024640	Fc1ccc(CN2C(=O)NC(=O)\C(=C/NNc3ccccc3)\C2=O)cc1	4046	12
747165	actual	5.129	2.00043451177402	inhibitor	molregno	747165	Cn1c(NCc2cc3OCOc3cc2[N+](=O)[O-])ncc1c4ccc(F)cc4.OC(=O)C(=O)O	5600	15
2077702	predicted	3.04876799708516	5.16607455581323	enhancer	molregno	2077702	CC1(COc2ccc(nc2)c3ccc(F)cc3)Cn4cc(nc4O1)[N+](=O)[O-]	11489	6
2007591	predicted	3.21132030933135	5.08432548867849	enhancer	molregno	2007591	COC(=O)N\N=C(/C)\c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1	10915	2
2092085	predicted	4.37200033481416	3.35539897219334	inhibitor	molregno	2092085	c1ccc(cc1)N(c2ccccc2)c3ccccc3	5617	2
552056	predicted	3.14745638372774	5.00855059242439	enhancer	molregno	552056	Cl.Cn1cnc2C(=O)N(Cc3ccccc3)c4ccccc4c12	171	2
837469	predicted	6.628	2.00043451177402	inhibitor	molregno	837469	Cc1oc(cc1)c2nc3ccccn3c2Nc4ccccc4	5539	18
1068351	predicted	4.58407837667872	3.60554924731588	inhibitor	molregno	1068351	CCCN1C=Cc2cc(cc(C#N)c2C1=O)c3cccnc3	7138	2
1163856	predicted	4.29235603930683	3.18191098427191	inhibitor	molregno	1163856	C\C(=C/c1cccc(Nc2cnc3ccccc3n2)c1)\C(=O)O	7552	2
1587153	predicted	4.38445	3.3076243713415	inhibitor	molregno	1587153	Cc1cccc(NC(=O)c2cccc(Oc3cccnc3)c2)n1	5730	2
879788	predicted	3	5.01012222369639	enhancer	molregno	879788	CCN1C(=O)C(=C(O)c2ccccc12)c3nc4ccccc4[nH]3	333	10
799010	actual	3	5.45425837176016	enhancer	molregno	799010	NC(=O)c1ccccc1NC(=O)Nc2cccc3ccccc23	5518	7
587576	actual	5.915	2.00043451177402	inhibitor	molregno	587576	O=C1CCC(=O)N1c2ccc(CSc3nc4ccccc4[nH]3)cc2	4094	10
1117493	actual	7.02	2.00043451177402	inhibitor	molregno	1117493	O=C(N1CCN=C1SCc2cccnc2)c3oc4ccccc4c3	4845	4
749554	actual	3	5.12240640009291	enhancer	molregno	749554	[O-][N+](=O)c1ccccc1SN(Cc2ccccc2)c3ccccn3	5629	16
730347	predicted	5.16154716779363	3.18563923087327	inhibitor	molregno	730347	COC(=O)c1ccc(cc1)C2C(=C(N)Oc3cc(N)ccc23)C#N	6673	2
1577096	predicted	4.88713705926828	2.98698778295844	inhibitor	molregno	1577096	CCN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3ccccn3)\C1=O	9326	2
289356	predicted	4.54989839997677	3.76325692934401	inhibitor	molregno	289356	CCOC(=O)Nc1ccc2cc3ccc4NC(=O)OCc4c3nc2c1	1570	4
326940	predicted	3.01028523839095	6.60005768336367	enhancer	molregno	326940	COc1cc(cc2OCOc12)C3C(=C(N)Oc4cc(N)ccc34)C#N	2528	3
1233540	predicted	4.62073500216801	3.33826009856049	inhibitor	molregno	1233540	O=C(CNC(=O)CN1C(=O)c2ccccc2C1=O)Nc3ccccc3	5735	2
725242	actual	3	5.30756086282294	enhancer	molregno	725242	COc1cccc(NC(=O)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-])c1	6740	4
728674	actual	3	5.21260809288144	enhancer	molregno	728674	[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2cccc(c2)C(=S)N3CCOCC3	6189	11
577032	predicted	4.44834032799614	3.10135018977465	inhibitor	molregno	577032	Cc1csc(CNc2ncnc3ccc(cc23)c4occc4)c1	6621	3
163952	predicted	3.23211136683973	5.21103862561834	enhancer	molregno	163952	Nc1nc(O)c2N=C(C(Nc2n1)c3ccccc3)c4ccccc4	106	2
1992870	predicted	3.561	5.08656276544462	enhancer	molregno	1992870	O=C(Nc1ccc2[nH]nc(c3nc4ccccc4[nH]3)c2c1)C5CC5	10960	2
1746393	predicted	5.12974714815451	3.22749857243451	inhibitor	molregno	1746393	Cl.Nc1nc(c[nH]1)c2cccc(NC(=O)c3cc4cc(O)ccc4[nH]3)c2	1813	3
1308405	predicted	4.33425	2.51919235184065	inhibitor	molregno	1308405	OC1=C(Cc2ccccc2)C(=O)NC(=N1)Nc3nc4ccccc4[nH]3	8123	2
1965544	predicted	3	5.26881406096351	enhancer	molregno	1965544	OC(=O)c1ccnc(c1)c2cn(nn2)C3CN(C3)C(=O)c4ccccc4	10842	6
2057019	predicted	4.56875	3.3435551660577	inhibitor	molregno	2057019	CS(=O)(=O)c1cccc(c1)C(=O)Nc2cc([nH]n2)c3nc4ccccc4[nH]3	11377	2
997082	predicted	4.30039764145094	2.92067619989656	inhibitor	molregno	997082	Cc1ccc2cc3c(N)c(sc3nc2c1)C(=O)Nc4c(C)nc(O)nc4O	4716	22
997614	predicted	4.30405624633362	2.89281699499929	inhibitor	molregno	997614	Cc1cccc2cc3c(N)c(sc3nc12)C(=O)Nc4c(C)nc(O)nc4O	4716	11
764112	actual	6.223	2.00043451177402	inhibitor	molregno	764112	Cc1ccc(cc1)n2cccc2\C=C\3/C(=O)N=C4SN=C(N4C3=N)S(=O)(=O)C	4705	22
962246	actual	3	5.36797678529459	enhancer	molregno	962246	CC(NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])c2ccc(cc2)n3ccnc3	6813	6
104595	predicted	4.63749235698698	2.62369711430513	inhibitor	molregno	104595	Cc1cccc(c1)n2ncc3c(N\N=C\c4ccncc4)ncnc23	363	2
413849	predicted	4.84118709728772	2.54369701331243	inhibitor	drug	GW782612X	NC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1	3120	97
650964	predicted	4.55877371108451	3.02090670880144	inhibitor	molregno	650964	Oc1ccc(cc1O)c2ccc(Cc3ccncc3)cc2	4452	6
1527535	predicted	3.2662664806972	5.55244977890731	enhancer	molregno	1527535	OC1=CC=CN(Cc2ccc(cc2)c3ccccc3)C1=O	9124	3
585235	predicted	3.09845706281519	5.50132637327598	enhancer	molregno	585235	Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCCC4	4119	3
140236	predicted	4.55225	3.0021313426663	inhibitor	molregno	140236	CC1(CC1)c2[nH]c3ccccc3c2C4=C(O)C(=CC(=O)C4=O)O	527	2
2081131	predicted	4.4575	2.80902714576522	inhibitor	molregno	2081131	COc1ccc(\C=C(/C#N)\c2ccc3OCOc3c2)c(OC)c1	11515	27
2081124	predicted	4.4575	3.5589036125869	inhibitor	molregno	2081124	COc1cc(OC)cc(\C=C(/C#N)\c2ccc3OCOc3c2)c1	11515	27
105612	predicted	3.10185271956	5.50019554007722	enhancer	molregno	105612	COc1cc2cc(cnc2cc1OC)c3ccc(cc3)C(=O)O	585	3
966693	actual	3	5.19426522798427	enhancer	molregno	966693	Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)N4CCOCC4	4119	24
2075047	predicted	4.89139839997677	2.79231530376259	inhibitor	molregno	2075047	OC(=O)c1cc(c2ccccc2c1O)S(=O)(=O)NCc3ccccc3	5583	2
988085	actual	3	5.6886291709978	enhancer	molregno	988085	CC(=O)Oc1ccc(N(C(=O)C)S(=O)(=O)c2cccs2)c3ccccc13	5095	19
804953	predicted	4.34038351190089	2.10392167134973	inhibitor	molregno	804953	COc1ccc(cc1)S(=O)(=O)Nc2ccc(Oc3ccsc3C(=O)O)cc2	6984	3
1730879	predicted	4.50601630715711	2.00043451177402	inhibitor	molregno	1730879	OC1=C(C(=O)Oc2c(OCCCOc3ccccc3)cccc12)[N+](=O)[O-]	9612	2
1730871	predicted	4.50601630715711	2.00043451177402	inhibitor	molregno	1730871	OC1=C(C(=O)Oc2ccc(OCCCOc3ccccc3)cc12)[N+](=O)[O-]	9612	2
1730875	predicted	4.33290652286284	2.46429981343073	inhibitor	molregno	1730875	OC1=C(C(=O)Oc2cc(OCCCOc3ccccc3)ccc12)[N+](=O)[O-]	9612	3
178477	predicted	4.29660157713055	3.51424499828135	inhibitor	molregno	178477	OC1=C2C(C3=C(CCCC3=O)N=C2CNC1)c4ccc(F)c(Br)c4	1434	5
908431	actual	3	5.01737409606942	enhancer	molregno	908431	CCOC(=O)c1c(COC)n(C)c2C(=O)C(=O)c3ccc(Br)cc3c12	4886	7
1176533	predicted	4.60225	2.68483077231796	inhibitor	molregno	1176533	Cc1cc(Cl)cc2[nH]c(CC(CC(=O)O)c3ccc(Cl)cc3)nc12	7632	2
580141	predicted	4.3815	3.33097803611853	inhibitor	molregno	580141	NC1=NC(=O)N=C(N)C1C(CS(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c3ccc(Cl)cc3	4059	3
411548	predicted	4.58479976921507	2.83883331699596	inhibitor	molregno	411548	NC1CN(CC1c2ccc(Cl)cc2Cl)c3cc(ncn3)c4ccsc4	3082	2
1955997	predicted	4.64005337513934	4.04366777547946	inhibitor	molregno	1955997	FC(F)n1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1	10789	2
1236237	actual	3	4.98262590393058	enhancer	molregno	1236237	FC(F)(F)C1=CC=C(C(=O)N2CCOCC2)C(=O)N1Cc3ccc(Cl)cc3	7745	4
1679846	predicted	4.54576101645718	2.99040277651965	inhibitor	molregno	1679846	CC\C(=N/Nc1ccnc2cc(Cl)ccc12)\c3ccc(O)cc3	6563	16
82134	predicted	3.159304223115	5.00205413396606	enhancer	molregno	82134	Clc1cccc2c1C(=O)N3CCC3c4c(ncn24)C(=O)OCC5CC5	963	17
617571	predicted	4.33425	3.3950342788075	inhibitor	molregno	617571	C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c3ccc(s3)n4cc(Cl)cn4)C(=O)O	4298	10
617570	predicted	4.33425	3.51111290241318	inhibitor	molregno	617570	C[C@@]1(C[C@@]1(NS(=O)(=O)c2ccc(s2)n3cc(Cl)cn3)C(=O)O)c4ccccc4	4298	2
1326009	predicted	3.09256714551855	5.75520964854207	enhancer	molregno	1326009	Cc1nc2ccc(Cl)cc2c(c1CCn3ccnc3)n4ccnc4	8403	2
450261	predicted	4.78325	3.75031502592562	inhibitor	molregno	450261	Clc1ccc(cc1)C2CN=C(Cc3ccccc3)OC(=O)C2	3368	2
2045899	predicted	4.29851022071283	3.0410529162365	inhibitor	molregno	2045899	Nc1ncc(cc1OC(F)F)c2cc(nc(n2)c3nccs3)N4C[C@@H]5C[C@H]4CO5	11333	2
1084010	actual	3	5.05217801166507	enhancer	molregno	1084010	FC(F)(F)c1cccc(c1)c2oc(cc2)C(=O)NCCCn3ccnc3	7275	3
353121	predicted	3.08657898237637	5.16145183072784	enhancer	molregno	353121	[O-][N+](=O)c1ccc(cc1)C2=NN(CCCC2)S(=O)(=O)c3ccc(OC(F)(F)F)cc3	2707	2
409683	predicted	4.62025	3.40654950112771	inhibitor	molregno	409683	Cn1ncc(NCc2ccncc2)c1C(=O)Nc3ccc(cc3)C(F)(F)F	3071	3
1561869	predicted	4.914	3.22957290564542	inhibitor	molregno	1561869	Cc1c(CC(=O)O)c(nn1Cc2ccc(F)cc2)c3ccncc3	9222	2
210713	predicted	4.294	4.49693906592625	both	molregno	210713	OC(=O)CCCn1cnc(c2ccc(F)cc2)c1c3ccncc3	1682	5
798888	actual	3	5.01737409606942	enhancer	molregno	798888	COc1ccccc1NC(=O)CCc2onc(n2)c3ccccc3F	5034	4
337761	predicted	4.37949349815004	2.7864766057361	inhibitor	molregno	337761	Cc1ccc(NC(=O)c2scnc2CCc3ccncc3)c(F)c1	2601	3
1529029	predicted	4.6385	3.0763225174407	inhibitor	molregno	1529029	C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	9147	4
776824	predicted	4.38178594867055	3.48754243917147	inhibitor	molregno	776824	CCOc1nc(NC(=O)NS(=O)(=O)c2ccccc2F)nc(n1)c3ccccc3	6882	7
2007584	predicted	4.29283990940713	6.33695876135946	enhancer	molregno	2007584	CC(c1cc2cccnc2cc1F)n3nnc4ncc(nc34)\C(=N\NC(=O)N)\C	10916	2
650720	predicted	4.46791655787625	2.91636123594846	inhibitor	molregno	650720	Nc1cccc(c1)c2ccc(Cc3ccncc3)cc2	4453	6
687532	predicted	4.46791655787625	2.9223553300778	inhibitor	molregno	687532	Nc1ccc(cc1)c2ccc(Cc3ccncc3)cc2	4453	6
532589	predicted	4.37691661129816	4.59545263102922	inhibitor	molregno	532589	I.COc1ccc(C=CC2=CC(=N)c3ccccc3N2)cc1	3897	3
763106	predicted	3.01681483688762	5.91475783753879	enhancer	molregno	763106	Cc1ccc2cc(NC(=O)c3ccccc3C)ccc2n1	2007	8
985194	actual	3	5.03476210625921	enhancer	molregno	985194	O=C1c2ccccc2CCC13N=NCC3c4ccccc4	6296	10
1000393	actual	3	5.75332766665861	enhancer	molregno	1000393	COc1ccccc1\C=C\2/C(=NN(C2=O)c3ccccc3)C	6897	12
1832064	predicted	5.08506616237	2.80811059017716	inhibitor	molregno	1832064	CCCCN1C=Cc2c3C1=CC(=O)C(=O)n3c4ccccc24	10013	2
533694	predicted	4.50243661727634	2.86509733044441	inhibitor	molregno	533694	CN(C)c1ccc(C=CC2=NC(=O)c3ccccc3O2)cc1	3980	72
584238	predicted	4.502	2.63657729420948	inhibitor	molregno	584238	CN(C)c1ccc(\C=C\C2=NC(=O)c3ccccc3O2)cc1	3980	3
726632	actual	3	5.06963592814139	enhancer	molregno	726632	COc1cc(ccc1O)C2Nc3cccc4cccc(N2)c34	6747	18
1172233	predicted	3.76332953115528	5.06963592814139	enhancer	molregno	1172233	COc1ccc(cc1O)C2Nc3cccc4cccc(N2)c34	6747	3
756568	actual	6.169	2.00043451177402	inhibitor	molregno	756568	Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1	3105	19
1013351	actual	6.17	2.00043451177402	inhibitor	molregno	1013351	O=C1CC(N2CCc3ccccc23)C(=O)N1c4ccccc4	4971	4
584624	predicted	4.5104478809722	2.97843509335551	inhibitor	molregno	584624	Oc1ccc(cc1)c2cncc(NCc3cccc(O)c3)c2	4117	3
807880	actual	6.356	2.00043451177402	inhibitor	molregno	807880	CC(=O)Nc1ccc(SCc2oc(cn2)c3ccccc3)cc1	5842	16
1947186	predicted	3.53592348400642	5.13513521589424	enhancer	molregno	1947186	COc1cccc(CC(=O)Nc2csc(c2)c3ccncc3)c1	10756	3
887751	predicted	3.3124848547433	4.99047616499485	enhancer	molregno	887751	COc1ccc2nc(C)cc(Nc3cccc(c3)C(=O)O)c2c1	6617	4
865709	predicted	5.756	2.87019860289608	inhibitor	molregno	865709	COC(=O)c1ccc2nc(C)cc(Nc3ccc(O)cc3)c2c1	7045	4
1143255	predicted	3	5.50019554007722	enhancer	molregno	1143255	OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccccc4O	7460	2
1143255	predicted	3	5.50019554007722	enhancer	molregno	1143255	OC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1)c4ccccc4O	7460	2
599373	predicted	4.73775	2.00043451177402	inhibitor	molregno	599373	COc1ccc(cc1)c2nc(Nc3ccccc3)sc2CC(=O)O	4215	2
930194	predicted	3.10406669827246	5.22450499978732	enhancer	molregno	930194	O=C(NCCSc1c[nH]c2ccccc12)c3ccc4OCOc4c3	5578	6
1145870	predicted	3.52707176455112	5.2100973437867	enhancer	molregno	1145870	CCOC(=O)c1c(c2ccccc2)[n+]([O-])c3cc(C)ccc3[n+]1[O-]	7470	2
916032	actual	6.602	2.00043451177402	inhibitor	molregno	916032	CN1C(=O)N(C)C(=O)C(=Cc2oc(Sc3ccc(C)cc3)cc2)C1=O	6333	15
1220436	predicted	4.65887937117505	3.18431589350411	inhibitor	molregno	1220436	Cc1ccc(s1)C(=O)CN2C(=O)NC3(CCOc4ccccc34)C2=O	7791	2
922160	actual	3	5.54967192186827	enhancer	molregno	922160	CCOC(=O)c1cccc(NC(=O)\C=C\c2cccc(c2)[N+](=O)[O-])c1	6031	4
86776	predicted	4.58631137871094	3.4522692321393	inhibitor	molregno	86776	COc1ccc(NC(=O)\C(=C\c2ccc(O)c(O)c2)\C#N)c(OC)c1	653	2
836925	predicted	3.05563961950841	5.08675662161802	enhancer	molregno	836925	[O-][N+](=O)c1ccc(\C=C\C(=O)OCC(=O)NCc2ccccc2)cc1	6196	3
1677524	predicted	3	5.06043901475319	enhancer	molregno	1677524	COc1cccc(OC(=O)CSc2oc(nn2)c3ccccc3OC)c1	9544	3
986137	predicted	3.18405577988729	5.05830012049245	enhancer	molregno	986137	[O-][N+](=O)c1cccc(c1)C(=O)Oc2ccccc2C(=S)N3CCOCC3	6189	5
921335	actual	3	5.01737409606942	enhancer	molregno	921335	O=C(CS(=O)(=O)c1c[nH]c2ccccc12)Nc3ccc4OCCOc4c3	5409	9
742889	predicted	5.91	2.00043451177402	inhibitor	molregno	742889	Oc1ccc(NS(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c3ccccc3	921	12
524666	predicted	4.39867738817893	3.22962468416062	inhibitor	molregno	524666	C(Cc1ccccc1)Nc2ncnc3c4ccccc4[nH]c23	3930	5
1289581	predicted	3.17069768481239	5.13950102557766	enhancer	molregno	1289581	CN(C)\C=N\c1ccc2[nH]c3c(cc2c1)nc4ccccc34	5799	24
2018160	predicted	4.65814074133087	2.65310717042666	inhibitor	molregno	2018160	Nc1ccc(cn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2	10999	2
2018293	predicted	4.65814074133087	2.65310717042666	inhibitor	molregno	2018293	Nc1cc(ccn1)c2ccc3cc(NC(=O)C4CC4)ncc3c2	10999	2
412025	predicted	3.2207686361958	5.08530894106047	enhancer	molregno	412025	CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4cccnc4	3119	5
412026	predicted	3.19853977315355	5.08530894106047	enhancer	molregno	412026	CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4ccncc4	3119	2
1075526	predicted	3	6.40897901460428	enhancer	molregno	1075526	Cc1cc(NC(=O)Nc2ccccc2C(=O)N)c3ccccc3n1	5518	8
1075528	predicted	3	6.06636021613767	enhancer	molregno	1075528	Cc1cc(NC(=O)Nc2ccc(cc2)C(=O)N)c3ccccc3n1	7188	8
1075527	predicted	3	6.40897901460428	enhancer	molregno	1075527	Cc1cc(NC(=O)Nc2cccc(c2)C(=O)N)c3ccccc3n1	3597	8
1477642	predicted	3	5.32294850446981	enhancer	molregno	1477642	CN1C(=O)CN(C(=O)c2c1c(C#N)c3CCCn23)c4ccccc4	8934	2
1074798	predicted	3.23695549708373	5.9759170745824	enhancer	molregno	1074798	COCC(=O)Nc1ccc2[nH]nc(c3cc4ccccc4[nH]3)c2c1	7183	2
1796850	predicted	3	5.19096939205991	enhancer	molregno	1796850	COC(=O)c1cc2cc(NCc3ccc4cc[nH]c4c3)cnc2[nH]1	9839	3
228405	predicted	3.08820621610466	6.00595870703066	enhancer	molregno	228405	CN1C(=O)N(CC#C)C(=O)c2c1nc(\C=C\c3ccccc3)n2C	362	3
2003439	predicted	3.15852405583207	5.86874012524365	enhancer	molregno	2003439	NC(=O)c1cccc2c(N[C@@H]3[C@H](O)Cc4ccccc34)ncnc12	10965	3
1843333	predicted	3.92267464347437	5.27096309598566	enhancer	molregno	1843333	O=C(Nc1cncc(c1)c2cccc3[nH]ccc23)[C@@H]4CCC(=O)N4	10072	2
599070	predicted	3.7445	5.24178177468136	enhancer	molregno	599070	COc1ccc(cc1)C(=O)Nc2nonc2NC(=O)c3ccc(OC)cc3	4204	2
83542	predicted	3	5.93227765154981	enhancer	molregno	83542	C1CN=C(N1)c2ccc3Oc4ccc(cc4Sc3c2)C5=NCCN5	1815	3
1559076	predicted	3.22415148657112	5.04270801629685	enhancer	molregno	1559076	COc1ccccc1Cc2cc3c(N)nc(nc3s2)c4nc(C)cs4	9205	3
1739258	predicted	5.04875	3.18842860216673	inhibitor	molregno	1739258	CSc1cccc(Nc2cc(C)nc3ccc4nc[nH]c4c23)c1	5665	2
1739259	predicted	5.04875	3.2445510523834	inhibitor	molregno	1739259	CSc1ccccc1Nc2cc(C)nc3ccc4nc[nH]c4c23	5665	2
1739257	predicted	5.07491361495323	3.18842860216673	inhibitor	molregno	1739257	CSc1ccc(Nc2cc(C)nc3ccc4nc[nH]c4c23)cc1	5665	2
1705592	predicted	4.29800157507419	2.48208840710357	inhibitor	molregno	1705592	Cl.Cl.NC(=N)c1ccnc(c1)c2cccc(c2)c3cc(ccn3)C(=N)N	9250	3
1705134	predicted	4.30531660297251	2.27838512439882	inhibitor	molregno	1705134	Cl.Cl.NC(=N)c1ccc(cn1)c2cccc(c2)c3ccc(nc3)C(=N)N	9250	5
1569028	predicted	4.30480064365167	2.35779958514877	inhibitor	molregno	1569028	CC(=O)O.NC(=N)c1ccc(nc1)c2cccc(c2)c3ccc(cn3)C(=N)N	9251	3
1569027	predicted	4.30874991160337	2.64596584487832	inhibitor	molregno	1569027	Cl.NC(=N)c1ccc(nc1)c2cccc(c2)c3ccc(cn3)C(=N)N	9250	3
1569026	predicted	4.29800157507419	2.46537809253967	inhibitor	molregno	1569026	Cl.NC(=N)c1cncc(c1)c2cccc(c2)c3cncc(c3)C(=N)N	9250	3
1478062	predicted	4.65736332085711	3.26631335288583	inhibitor	molregno	1478062	C(CNc1ncnc2ccccc12)Nc3ncnc4ccccc34	8936	2
1020598	actual	3	5.2498774732166	enhancer	molregno	1020598	COc1cc(OC)cc(c1)C(=O)NNC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3	6589	2
239245	predicted	4.87992244125581	2.89042835351824	inhibitor	molregno	239245	NC(=N)c1ccc2[nH]c(\C=C\c3nc4cc(ccc4[nH]3)C(=N)N)nc2c1	142	2
1234945	predicted	4.37842772338539	3.41125350310714	inhibitor	molregno	1234945	COc1ccc(OC)c(\C=C\2/C=Cc3ccccc23)c1	7827	5
359845	predicted	4.354125	2.44346070031374	inhibitor	molregno	359845	OC(=O)c1ccc2c(C3CCCC3)c(oc2c1)c4cocc4	2757	3
421557	predicted	6.00225	3.2563613211849	inhibitor	molregno	421557	COc1c(C)c(O)c(C(=O)\C=C(/O)\c2ccccc2)c(O)c1C=O	3015	3
252131	predicted	4.42280415517778	3.79117768815117	inhibitor	molregno	252131	COc1cc(OC)c2C(=CC(=O)Oc2c1)c3ccc(OC)c(O)c3	634	11
378062	predicted	3.33815841597136	6.19497660321606	enhancer	molregno	378062	COCc1ccc2C(=O)c3c(OC)c(O)ccc3C(=O)c2c1OC	2878	3
445344	predicted	4.57868540705996	2.89718725116532	inhibitor	drug	CUDRAXANTHONE S	CC(C)(C=C)c1c(O)cc2Oc3c(O)c(O)ccc3C(=O)c2c1O	3587	6
1101933	predicted	4.838	3.01707278431283	inhibitor	molregno	1101933	OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O	7243	6
1627928	predicted	3.07853922895392	5.18167554260283	enhancer	molregno	1627928	Fc1ccc(cc1Br)C2C3=C(CCC3=O)NC4=C2S(=O)(=O)CCCC4	1035	5
1603940	predicted	3.02300066962833	5.06715756968978	enhancer	molregno	1603940	NS(=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c4ccc(Br)cc4	5217	2
1267613	predicted	3.30825016740708	5.32732169883944	enhancer	molregno	1267613	NS(=O)(=O)c1ccc2N[C@@H]([C@H]3CC=C[C@H]3c2c1)c4ccc(Br)cc4	5217	2
1448521	predicted	4.3155	3.43895825065642	inhibitor	molregno	1448521	Clc1ccc(CNC(=O)[C@H]2CCC(=O)N2Cc3cccnc3)c(Cl)c1	6243	2
93257	predicted	3.05376095492672	6.01152628477388	enhancer	molregno	93257	OC(=O)[C@H]1C[C@H](NC(=O)NCc2ccccc2)c3c(Cl)cc(Cl)cc3N1	995	8
341680	predicted	3	5.2394169507051	enhancer	molregno	341680	CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccc(cc13)C(=O)O	2256	2
1122432	predicted	3.02300066962833	6.50256205525961	enhancer	molregno	1122432	Cl.CN[C@@H]1CC[C@@H](c2ccc(Cl)c(c2)C(F)(F)F)c3ccccc13	2256	4
1152028	predicted	3.02300066962833	6.50256205525961	enhancer	molregno	1152028	Cl.CN[C@H]1CC[C@@H](c2ccc(Cl)c(c2)C(F)(F)F)c3ccccc13	2256	4
53581	predicted	3	5.12871643983928	enhancer	molregno	53581	CN[C@H]1CC[C@@H](c2ccc(Cl)c(c2)C(F)(F)F)c3ccccc13	2256	4
1406161	predicted	4.66254166666667	4.30219126183552	inhibitor	molregno	1406161	Cc1cccc(C(O)c2nc(c[nH]2)c3ccccc3Cl)c1C	7864	2
1212866	predicted	4.56944930545243	2.44880007587285	inhibitor	molregno	1212866	Cc1ccc(C(O)c2nc(c[nH]2)c3ccccc3Cl)c(C)c1	7864	4
565469	predicted	4.46447718835211	3.35119751461062	inhibitor	molregno	565469	[11CH3]Nc1cccc(c1)C2=C(O)c3c(CC)cc(Cl)cc3NC2=O	3853	4
1613262	predicted	3.37994560465193	5.05599735871823	enhancer	molregno	1613262	CCOC(=O)c1ccc2c(c1)nc(c3ccc(Cl)cc3)n2CCO	9449	2
1096005	actual	3	5.05217801166507	enhancer	molregno	1096005	CC(OC(=O)c1ccc(Cl)c(c1)S(=O)(=O)N)C(=O)NCc2ccc3OCOc3c2	7395	2
499345	predicted	4.33072000852385	2.4854339186209	inhibitor	molregno	499345	Cc1onc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(Cl)c3)cc2)c1	3579	3
1819087	predicted	3.08775935999071	5.33555046274016	enhancer	molregno	1819087	OCC1(CC1)NC(=O)c2nn(c3[C@H]4C[C@H]4Cc23)c5ccc(F)cc5F	9857	3
1819076	predicted	3.08775935999071	5.33555046274016	enhancer	molregno	1819076	OCC1(CC1)NC(=O)c2nn(c3[C@@H]4C[C@@H]4Cc23)c5ccc(F)cc5F	9857	3
760303	actual	3	5.82557590031178	enhancer	molregno	760303	COc1cc2CCN(Cc2cc1OC)c3ccc(c(c3)C(F)(F)F)[N+](=O)[O-]	4956	18
802694	actual	3	5.14017870316504	enhancer	molregno	802694	COc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1OC	6242	4
1366783	predicted	4.3305	4.4545594573636	both	molregno	1366783	Cc1c(CN2C=NC(=O)c3sc(nc23)N4CCOCC4)cccc1C(F)(F)F	8634	5
2035657	predicted	4.97871968632008	4.44705437476175	inhibitor	molregno	2035657	Cc1c(sc2ncnc(Nc3ccc(F)cc3OCC(F)F)c12)C(=O)NCCO	11012	2
706318	predicted	4.46853310959206	2.63675333550878	inhibitor	molregno	706318	NC(=O)c1cccc(c1)N2CCC(CC2)c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F	4568	2
706671	predicted	4.37902983515399	2.79369066985936	inhibitor	molregno	706671	NC(=O)c1cccc(c1)C2CCN(CC2)c3ncc(s3)C(O)(C(F)(F)F)C(F)(F)F	4568	2
562132	predicted	4.318	2.44837263746479	inhibitor	molregno	562132	CCC(c1ccc(cc1F)c2ccc(O)c(O)c2)n3ccnc3	3841	4
1100337	actual	3	5.05217801166507	enhancer	molregno	1100337	COc1ccc(F)cc1S(=O)(=O)Nc2cc3CCN4C(=O)CCc(c2)c34	6950	4
1573201	predicted	3	5.14620057551604	enhancer	molregno	1573201	CC1(C)Cc2ccc(cc2C13C=C(F)C(=N3)N)c4cncnc4	9291	2
1441406	predicted	4.42973269076722	4.61928615411089	inhibitor	molregno	1441406	OCCNc1nc(C(=O)NCc2ccc(F)cc2)c(O)c3ncccc13	8820	4
2021661	predicted	4.69272718523608	2.94114451695038	inhibitor	molregno	2021661	Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3S(=O)(=O)NCCO	11205	2
854543	actual	3	8.99995656838041	enhancer	molregno	854543	[Cl-].CN(C=[N+](C)C)c1cccc2C(=O)c3ccccc3C(=O)c12	5586	18
933688	predicted	4.31801076810441	3.02251095045104	inhibitor	molregno	933688	Nc1ccc(cc1)N(c2ccccc2)c3ccc(N)cc3	5617	27
1615444	predicted	3.06942535913891	5.67214880030868	enhancer	molregno	1615444	CC(=O)N1CCc2[nH]c3ccc(cc3c2C1)c4cccnc4	8375	2
1684028	predicted	5.19722116864629	2.26987653223672	inhibitor	molregno	1684028	Cc1cc(N\N=C\c2ccc(O)cc2)c3cccc(C)c3n1	5127	22
1686684	actual	5.989	2.00043451177402	inhibitor	molregno	1686684	Cc1ccc2nc(C)cc(N\N=C\c3cccc(O)c3)c2c1	5127	7
1681018	actual	5.193	2.00043451177402	inhibitor	molregno	1681018	COc1cccc2c(N\N=C\c3ccccc3)cc(C)nc12	6818	5
784054	predicted	4.81484270725055	2.49433745610014	inhibitor	molregno	784054	Cc1cc(NCc2ccccc2)nc(n1)c3ccccc3O	4837	27
1612	predicted	3.29921756907509	5.07922239524073	enhancer	molregno	1612	COc1ccc2CCCc3[nH]c(nc3c2c1)c4ccncc4	1889	2
1650	predicted	3.29921756907509	5.07922239524073	enhancer	molregno	1650	COc1ccc2CCCc3[nH]c(nc3c2c1)c4cccnc4	1889	2
1422051	predicted	3.1067469987594	5.6226902183951	enhancer	molregno	1422051	NCCCNc1c2ccccc2oc3nc4ccccc4c13	8761	5
371189	predicted	3.02728708141199	6.03376155560808	enhancer	molregno	371189	OCCCNc1c2ccccc2nc3c4ccccc4[nH]c13	2831	2
1731856	predicted	3.32813891556206	6.03376155560808	enhancer	molregno	1731856	OCCCNc1nc2ccccc2c3[nH]c4ccccc4c13	2831	7
1685288	predicted	4.72566919311456	3.30414446640927	inhibitor	molregno	1685288	Cc1ccc2[nH]c(C(=O)N\N=C\c3ccccc3O)c(C)c2c1	4933	17
938566	actual	3	5.01737409606942	enhancer	molregno	938566	COc1ccc(cc1)C2=NCCn3nc4cc(OC)ccc4c23	7000	5
1795828	predicted	4.695625	3.54016638771666	inhibitor	molregno	1795828	NC(=NC(=O)c1ccc2c3ccccc3[C@@]4(CCCO4)c2c1)N	9960	3
1795829	predicted	4.695625	3.54016638771666	inhibitor	molregno	1795829	NC(=NC(=O)c1ccc2c3ccccc3[C@]4(CCCO4)c2c1)N	9960	3
1791247	predicted	4.66401479764394	2.00043451177402	inhibitor	molregno	1791247	N\C(=N/N=C/c1occc1)\CC(O)c2ccc3ccccc3c2	9979	3
823200	predicted	4.58133543740685	3.35699572099673	inhibitor	molregno	823200	COc1ccc(cc1)C(=O)Nc2ccc3c(c2)nc4CSCCn34	4827	20
952891	actual	7.119	2.00043451177402	inhibitor	molregno	952891	COc1ccccc1C(=O)Nc2ccc3c(c2)nc4CSCCn34	4827	18
833159	predicted	5.18468301290524	3.42535629447694	inhibitor	molregno	833159	O=C(COc1ccccc1)Nc2ccc3c(c2)nc4CSCCn34	4827	10
924454	actual	6.573	2.00043451177402	inhibitor	molregno	924454	O=S(=O)(N1CCCC1)c2ccc(cc2)c3csc(n3)c4cccnc4	5356	14
869661	predicted	5.604	2.00043451177402	inhibitor	molregno	869661	Cn1c(NCc2cccc(O)c2)ncc1c3ccc4OCOc4c3.OC(=O)C(=O)O	5600	13
1101381	actual	5.429	2.00043451177402	inhibitor	molregno	1101381	COc1ccc(cc1)n2nc(C)cc2Nc3ccccc3C(=O)O	6955	2
2014594	predicted	3.28468267742048	5.52955935486951	enhancer	molregno	2014594	CC(=O)Nc1ccc(OCc2c(C)onc2c3ccccc3)nc1	10974	2
745304	actual	6.209	2.00043451177402	inhibitor	molregno	745304	Cc1ccn2cc(nc2c1)c3cccc(NC(=O)CCC(=O)O)c3	6384	6
831876	actual	5.509	2.00043451177402	inhibitor	molregno	831876	COc1ccc(OC)c(c1)C2C(=C(N)Oc3cc(N)ccc23)C#N	2528	10
750035	predicted	5.40326028129746	3.83963976279679	inhibitor	molregno	750035	COc1cccc(C2C(=C(N)Oc3cc(N)ccc23)C#N)c1OC	2528	7
769101	predicted	4.87642602568892	3.97692367181324	inhibitor	molregno	769101	COc1ccc(cc1OC)C2C(=C(N)Oc3cc(N)ccc23)C#N	2528	17
344098	predicted	4.68215822124843	3.82244721048339	inhibitor	molregno	344098	COC(=O)c1c(N)nnc2c(C)c(C)c(O)c(Sc3ccccc3)c12	2648	4
782161	predicted	4.70684232009125	2.94507689117015	inhibitor	molregno	782161	NC(=O)C1CCN(CC1)c2nc(cs2)c3ccc4OC=CC(=O)c4c3	5999	10
993072	actual	5.956	2.00043451177402	inhibitor	molregno	993072	O=C(Nc1nc2CCCCc2s1)c3ccc(cc3)N4C(=O)CCC4=O	6002	10
1703299	predicted	4.29326531584793	3.57439386157852	inhibitor	molregno	1703299	COc1cc(\C=N\N2C(=Nc3ccccc3C2=O)C)cc(OC)c1O	7391	2
784505	actual	3	5.28806501849961	enhancer	molregno	784505	CN1C(=O)C(=C(NCC(O)c2ccccc2)c3ccccc13)[N+](=O)[O-]	6446	4
1584724	predicted	4.3625823382207	3.73120361337802	inhibitor	molregno	1584724	COc1ccc(NCN2N=C(OC2=S)c3ccc4OCCOc4c3)cc1	8941	2
299251	predicted	3.07784270725055	5.04484244290141	enhancer	molregno	299251	NCCCCN1C(=O)NC2(CSC3=C2C(=O)c4ccccc4C3=O)C1=O	2333	3
905499	actual	3	5.2498774732166	enhancer	molregno	905499	O=C(CSc1oc2ccccc2n1)N3CCN(CC3)C(=O)c4occc4	6472	3
971995	actual	3	5.0871501757189	enhancer	molregno	971995	COc1cc(C2C(=C(N)OC3=C2C(=O)CCC3)C#N)c(cc1OC)[N+](=O)[O-]	4759	25
986753	predicted	3.00097476607967	6.09784677316926	enhancer	molregno	986753	Cc1cc(C)cc(NC(=Nc2cccc3cnccc23)S)c1	4867	18
947993	actual	3	8.99995656838041	enhancer	molregno	947993	CCc1ccc(NC(=Nc2cccc3cnccc23)S)cc1	5530	19
931378	actual	3	5.28806501849961	enhancer	molregno	931378	CCN1CC=C2[C@H](C1)[C@@H](c3cocc3)C(C#N)(C#N)C(=C2C#N)N	4658	25
950861	predicted	3.01219495188284	5.39288689923689	enhancer	molregno	950861	CC1=CC2(C#N)C3(OCCO3)N=C(N)C2(C#N)C(N1)c4ccccc4	5244	5
1984596	predicted	3	5.03097935238706	enhancer	molregno	1984596	C1CC(CCO1)Oc2nccc3[nH]nc(c4ccc5cn[nH]c5c4)c23	11015	2
1984597	predicted	3	5.03097935238706	enhancer	molregno	1984597	C1CC(CCO1)Oc2nccc3[nH]nc(c4ccc5nc[nH]c5c4)c23	11015	2
1462872	predicted	4.46825	2.66903184761856	inhibitor	molregno	1462872	CCN1C=C(C(=O)N\N=C\c2ccccn2)C(=O)c3ccc(C)nc13	4	2
1683494	actual	6.167	2.00043451177402	inhibitor	molregno	1683494	COc1ccc(\C=N\NC(=O)c2cc[nH]n2)cc1CSc3ccccn3	5912	12
2019231	predicted	4.41295638372774	2.94647751359116	inhibitor	molregno	2019231	CCc1nc(c(O)cc1O)c2nnc(S)n2c3ccc4c(ccn4C)c3	1578	2
813781	predicted	4.86074478570713	2.53416759967601	inhibitor	molregno	813781	CC(C)S(=O)(=O)C1=NSC2=NC(=O)\C(=C/c3c(C)[nH]c4ccccc34)\C(=N)N12	6043	12
303884	predicted	3.39287094929604	5.82753789212658	enhancer	molregno	303884	Cc1nc2ccc(cc2c3C(=O)N(C(=O)c13)c4c(C)nn(C)c4C)S(=O)(=O)N	2372	2
784548	predicted	4.5203195999442	2.51485094225847	inhibitor	molregno	784548	CCOc1nc(NC(=O)NS(=O)(=O)Oc2ccccc2)nc(n1)c3ccccc3	4672	6
872346	actual	6.593	2.00043451177402	inhibitor	molregno	872346	Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C3=CN=C4SCCN4C3=O)cc2)c1C	6986	5
800305	predicted	4.81496547086931	3.53414709347318	inhibitor	molregno	800305	CC(C)CC1=NN2C(=NC(=O)\C(=C/c3c[nH]c4ccccc34)\C2=N)S1	6168	15
46620	predicted	3.11630984838429	5.09717706998968	enhancer	molregno	46620	CN(Cc1ccc2ccccc2c1)c3cnc4nc(N)nc(N)c4n3	671	3
46916	predicted	3.11630984838429	5.09717706998968	enhancer	molregno	46916	CN(Cc1cccc2ccccc12)c3cnc4nc(N)nc(N)c4n3	671	3
2007578	predicted	4.34505012061452	3.3667450555258	inhibitor	molregno	2007578	CNC(=O)N\N=C(/C)\c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	10915	2
2007577	predicted	4.36453169851733	4.48601451130082	both	molregno	2007577	CN(\N=C(/C)\c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1)C(=O)N	10915	2
37592	predicted	4.58687815077426	2.87160491527992	inhibitor	molregno	37592	CN1CCc2ccc3[C@@H](O)c4cccc5C[C@@H]1c2c3c45	1043	5
37353	predicted	4.58687815077426	2.87160491527992	inhibitor	molregno	37353	CN1CCc2ccc3[C@H](O)c4cccc5C[C@@H]1c2c3c45	1043	5
619656	predicted	3.25648552083322	6.12365686565417	enhancer	molregno	619656	OC[C@@H](Cc1ccccc1)NC(=O)c2cc3ccccc3s2.OP(=O)=O	4317	2
944381	actual	3	6.38021124171161	enhancer	molregno	944381	COC(=O)c1c(C)n(Cc2ccccc2)c3ccc(O)cc13	5102	13
955437	actual	3	5	enhancer	molregno	955437	CN(C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12	5960	5
955437	actual	3	5	enhancer	molregno	955437	CN(C)Cc1c(O)ccc2occ(C(=O)c3ccccc3)c12	5960	5
359813	predicted	4.48	2.27612561167918	inhibitor	molregno	359813	OC(=O)c1ccc2c(C3CCCC3)c([nH]c2c1)c4cocc4	2757	3
30510	predicted	4.31990739610867	2.39578536936718	inhibitor	molregno	30510	Cc1ccncc1C2=C(CCC2=O)c3ccc(cc3)S(=O)(=O)C	1638	3
1176926	predicted	4.43200677459557	3.18956005905564	inhibitor	molregno	1176926	COc1cc(cc(OC)c1OC)c2csc(n2)c3ccccc3	2994	6
229653	predicted	4.33425	3.41382441010349	inhibitor	molregno	229653	COc1ccc2OC(=C(CNC(=O)C)Oc2c1)c3ccccc3	2243	2
140753	predicted	4.55225	3.0021313426663	inhibitor	molregno	140753	CC(C)(C)c1cccc2c(c[nH]c12)C3=C(O)C(=CC(=O)C3=O)O	510	4
140567	predicted	4.55225	3.27306682950972	inhibitor	molregno	140567	CC(C)(C)c1[nH]c2ccccc2c1C3=C(O)C(=CC(=O)C3=O)O	527	3
568326	predicted	3.00188390755608	5.20922733137349	enhancer	drug	IC261	COc1cc(OC)c(C=C2C(=O)Nc3ccccc23)c(OC)c1	3264	82
491436	predicted	3.00404677583519	5.20041931101112	enhancer	molregno	491436	COc1cc(OC)c(\C=C/2\C(=O)Nc3ccccc23)c(OC)c1	3264	31
430152	actual	3	5.23113882538659	enhancer	molregno	430152	COc1cc(OC)c(\C=C\2/C(=O)Nc3ccccc23)c(OC)c1	3264	261
1444315	predicted	4.37109346353494	2.78048278120787	inhibitor	molregno	1444315	CC(C)(Oc1ccc(COc2nc3ccccc3s2)cc1)C(=O)O	8863	3
835437	actual	3	5.0871501757189	enhancer	molregno	835437	COc1ccc(OC)c(c1)S(=O)(=O)Nc2cccc3ccccc23	7048	2
1574617	predicted	5.01128357275927	2.50239965858823	inhibitor	molregno	1574617	COc1ccc(\C=C\C(=O)Nc2sc3CCCc3c2C(=O)O)cc1	5996	2
196391	predicted	4.73524634400026	2.8245130431872	inhibitor	molregno	196391	CCOc1ccc(cc1OCC)c2nc(cs2)c3ccc(s3)C(=O)O	988	2
841585	predicted	4.54680326919942	2.59148492638578	inhibitor	molregno	841585	Cc1ccc(C)c(c1)S(=O)(=O)Nc2ccc3oc(C)c(C(=O)O)c3c2	3865	25
1214534	predicted	4.57140031652109	2.86768461081904	inhibitor	molregno	1214534	COc1ccc(cc1)C(=Cc2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)O	2986	3
1228761	actual	3	5.54967192186827	enhancer	molregno	1228761	COc1cc(\C=C\C(=O)O)cc(c1OC)S(=O)(=O)Nc2ccc3OCOc3c2	7783	2
136131	predicted	4.30984101796465	3.36418012031226	inhibitor	molregno	136131	Cc1ccc(cc1C)C23SCCN2C(=O)c4ccccc34	1119	2
135910	predicted	4.30984101796465	3.36418012031226	inhibitor	molregno	135910	Cc1cc(C)cc(c1)C23SCCN2C(=O)c4ccccc34	1119	2
136400	predicted	5.41378787452803	2.77892408507587	inhibitor	molregno	136400	CCc1cccc(c1)C23SCCN2C(=O)c4ccccc34	1119	2
1176448	predicted	3	5.03702016971316	enhancer	molregno	1176448	CC1(CCN(Cc2ccc(Br)cc2)C(=O)O1)c3ccccc3	7648	2
1218072	actual	3	5.32735893438633	enhancer	molregno	1218072	OCc1cc(Br)ccc1OCC(=O)N2CCCc3ccccc23	7764	3
1627879	predicted	3.11213365906718	5.76667148586956	enhancer	molregno	1627879	Cc1ccc(cc1Br)[C@H]2C3=C(CCCC3=O)NC4=C2S(=O)(=O)CC4	1035	5
572532	predicted	3.09167094737698	6.63022693454165	enhancer	molregno	572532	Fc1ccc(OCc2ccc(Cl)c(Cl)c2)c(c1)C3CCNCC3	3700	5
2022595	predicted	4.49218937264017	3.16508598507468	inhibitor	molregno	2022595	Clc1ccc(CN2CCC(C2)Nc3ccc4[nH]ncc4c3)cc1Cl	10998	2
426423	predicted	3.35816986890962	5.77598928031921	enhancer	molregno	426423	FC1(F)CC(C1)(c2ccc(Cl)cc2)c3nnc(C4CC4)n3C5CC5	3305	3
1068333	predicted	4.31603608401571	2.60647393469139	inhibitor	molregno	1068333	CCCN1C=Cc2cc(NCc3cccnc3)cc(Cl)c2C1=O	7138	2
772894	predicted	4.85594506509351	2.88032901997623	inhibitor	molregno	772894	CN(CCc1ccccn1)C2CC(=O)N(C2=O)c3ccc(Cl)cc3	4971	10
1008693	actual	3	5.06963592814139	enhancer	molregno	1008693	Clc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)Nc3ccc4OCOc4c3	6824	3
1273294	predicted	4.42244124058936	3.25864660871257	inhibitor	molregno	1273294	Clc1ccc2N(NC(=O)CN3CCCC3)c4ccccc4Sc2c1	8019	3
986557	actual	3	5.50060235056919	enhancer	molregno	986557	Cc1cc(OCCCC(=O)Nc2cccc(c2)n3cnnn3)ccc1Cl	5746	6
574313	predicted	4.5535	2.86702010950485	inhibitor	molregno	574313	O[C@H]1[C@@H](O)[C@@H]([C@H]2C[C@@H]12)n3cnc4c(NCc5cccc(Cl)c5)ncnc34	4006	4
161690	predicted	4.70518540705996	3.67217469741737	inhibitor	molregno	161690	CC(=O)NCc1oc(cc1)c2csc(NC(=N)NCc3ccccc3Cl)n2	1073	4
1968566	predicted	4.90931714551854	3.7370052133315	inhibitor	molregno	1968566	COC(=O)c1ccc(COc2c(Cl)cc(CNc3nn[nH]n3)cc2OC)cc1	10869	2
1968567	predicted	4.90931714551854	3.7370052133315	inhibitor	molregno	1968567	COC(=O)c1cccc(COc2c(Cl)cc(CNc3nn[nH]n3)cc2OC)c1	10869	2
348882	predicted	4.31942801246103	3.4165862783282	inhibitor	molregno	348882	Cc1cc(C)cc(c1)S(=O)(=O)c2c([nH]c3ccc(Cl)cc23)C(=O)NNC(=O)NN	2677	3
1966658	predicted	4.5875	3.56277335575491	inhibitor	molregno	1966658	Nc1ncnc2c1ncn2[C@@H]3O[C@H](COC(=O)Cc4cccc(Cl)c4)[C@@H](O)[C@H]3O	67	4
1966661	predicted	4.5875	3.4645706501401	inhibitor	molregno	1966661	Nc1ncnc2c1ncn2[C@@H]3O[C@H](COC(=O)Cc4ccc(Cl)cc4)[C@@H](O)[C@H]3O	67	4
1966669	predicted	4.5875	3.56277335575491	inhibitor	molregno	1966669	Nc1ncnc2c1ncn2[C@@H]3O[C@H](COC(=O)Cc4ccccc4Cl)[C@@H](O)[C@H]3O	67	3
927506	actual	3	5.65854134728041	enhancer	molregno	927506	CCN1CCc2nc3sc(C(=O)Nc4cccnc4Cl)c(N)c3cc2C1	5737	7
293646	predicted	4.60859101796465	4.00521589990734	inhibitor	molregno	293646	[Cl-].CCCCCc1c(O)c2cccc(Cl)c2[n+]3ccccc13	930	2
2041476	predicted	4.67468804445499	3.06456402463585	inhibitor	molregno	2041476	COc1ccc2C(CCCc2c1)NC(=O)c3cccc(Cl)c3O	11302	3
401367	predicted	5.6685	2.68095023734015	inhibitor	molregno	401367	Clc1ccc(cc1)[C@@H]2OC[C@@H](CO2)NC(=O)Cc3ccccc3	3012	2
401426	predicted	5.6685	2.68095023734015	inhibitor	molregno	401426	Clc1ccc(cc1)[C@@H]2OC[C@H](CO2)NC(=O)Cc3ccccc3	3012	2
1960542	predicted	3	5.02125036730117	enhancer	molregno	1960542	OC1CCN(CC1)c2c(F)cc3C(=O)C(=CN4[C@@H](CF)COc2c34)C(=O)O	2040	8
1277209	predicted	3.12579453404966	5.41843322258978	enhancer	molregno	1277209	[O-][N+](=O)c1cn2C[C@@H](COc2n1)OC(=O)N3CCN(CC3)c4ccc(OC(F)(F)F)cc4	8029	10
1973292	predicted	3.72275	4.9903525634912	inhibitor	molregno	1973292	COc1ccc(cc1C2CCNC2)c3cccc(c3)C(F)(F)F	11047	2
1527281	predicted	3	5.07712434441291	enhancer	molregno	1527281	FC(F)(F)c1ccc(O[C@@H]([C@H]2CCNC2)c3ccccc3)cc1	818	3
1787498	predicted	3	6.55900053482687	enhancer	molregno	1787498	Cc1nc(ccc1Oc2ncnc(OC3CCN(CC3)C(=O)C(F)(F)F)c2F)S(=O)(=O)C	9881	2
1158145	predicted	3.94931616237	5.01075186828763	enhancer	molregno	1158145	CN(Cc1ccccc1)Cc2c[nH]c(n2)c3cccc(F)c3.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O	1025	2
447312	predicted	4.44329044179564	3.05078838137546	inhibitor	molregno	447312	CC1(C)CC(=O)C2=C(C1)NC(=C(C#N)C2c3ccc(F)cc3)N	3342	2
1996741	predicted	4.85472718523608	3.15021081625425	inhibitor	molregno	1996741	COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4CNCCO4	11191	2
1996740	predicted	4.34001075799535	3.30026479958556	inhibitor	molregno	1996740	COc1cc(F)ccc1c2ccnc3[nH]c(cc23)C4CNCCO4	11191	2
889117	actual	3	5.01737409606942	enhancer	molregno	889117	CCCCOc1nc2ccccc2nc1NS(=O)(=O)c3ccc(F)cc3	6907	6
1272924	predicted	3	4.98525018296843	enhancer	molregno	1272924	Fc1ccc(Cn2c(nc3ccccc23)C4CNCCS4)cc1	7995	5
1559464	predicted	3.13009209226539	5.29689416250235	enhancer	molregno	1559464	Fc1ccc(nc1)N2CCN(CC(=O)c3ncc4ccccn34)CC2	9206	2
1627914	predicted	3.22163153654467	5.11855162527088	enhancer	molregno	1627914	CSc1cc(ccc1F)[C@H]2C3=C(CCCC3=O)NC4=C2S(=O)(=O)CC4	1035	5
941493	predicted	5.4873662223489	2.44921863483507	inhibitor	molregno	941493	[I-].Cc1ccc2[nH]c(C)c(\C=C\c3cc[n+](C)cc3)c2c1	4656	28
2086504	predicted	4.31313812841635	3.59299943566089	inhibitor	molregno	2086504	CN(C)c1ccc2nc(C)c(cc2c1)c3ccccc3	11569	2
1408540	predicted	5.24540964327516	3.43360878917461	inhibitor	molregno	1408540	Cc1ccc(cc1)C(O)c2nc(c[nH]2)c3ccc(C)cc3	7864	2
1409230	predicted	4.99686339439686	2.93019300933624	inhibitor	molregno	1409230	Cc1ccc(cc1)C(O)c2nc(c[nH]2)c3ccccc3C	7864	2
1413331	predicted	5.07971214402296	3.0097414647042	inhibitor	molregno	1413331	Cc1ccc(C)c(c1)C(O)c2nc(c[nH]2)c3ccccc3	7864	2
1534976	predicted	4.66726342910371	3.19449996756124	inhibitor	molregno	1534976	Cc1cccc(c1)c2c[nH]c(n2)C(O)Cc3ccccc3	7877	2
2055025	predicted	3.13882180243363	5.02833778198884	enhancer	molregno	2055025	CCCOc1ccn2c(cc(c3ccccn3)c2c1)C(=O)C	11371	3
218132	predicted	3	5.27225828608166	enhancer	molregno	218132	COc1ccc(cc1OC)C2(O)N3CCN=C3c4ccccc24	25	2
869633	actual	4.857	2.00043451177402	inhibitor	molregno	869633	O=C(N1CCN(CC1)c2ccccc2)c3ccc4OCOc4c3	5328	5
1413446	predicted	4.34875	3.31888397431964	inhibitor	molregno	1413446	COc1ccc(cc1OC)c2csc(n2)C(C)(O)c3ccncc3	8710	2
415422	predicted	5.02075	3.2926988339231	inhibitor	molregno	415422	CS(=O)(=O)c1ccc(CC2(O)N3CCN=C3c4ccccc24)cc1	1471	2
830152	actual	3	5.41017446508905	enhancer	molregno	830152	COC(=O)C1=C(C)N(C)C(=O)NC1c2c(O)ccc3ccccc23	6541	2
406986	predicted	4.45325108989679	2.80961762871631	inhibitor	molregno	406986	Oc1ccc(NC(=O)CCCCN2C(=O)c3ccccc3S2(=O)=O)cc1	3063	2
965205	actual	3	5.2498774732166	enhancer	molregno	965205	Cc1ccccc1CSCC(Nc2ccc(cc2[N+](=O)[O-])C(=O)O)C(=O)O	6469	4
1235947	actual	3	5.19426522798427	enhancer	molregno	1235947	Cc1ccc(cc1)C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]	7762	3
1948622	predicted	3.25799536325563	6.52683982466424	enhancer	molregno	1948622	NCCCNc1c2ccccc2nc3c4ccccc4[nH]c13	2831	3
1731850	predicted	3.35484662361387	6.03376155560808	enhancer	molregno	1731850	NCCCNc1nc2ccccc2c3[nH]c4ccccc4c13	2831	9
247701	predicted	3.11210406157335	6.22967072086855	enhancer	molregno	247701	CN(C)CCNc1ccc2ncn3c4ccccc4C(=O)c1c23	770	10
1074986	predicted	4.72325	2.00043451177402	inhibitor	molregno	1074986	COCCNc1ccc2cc([nH]c2c1)c3n[nH]c4ccccc34	7183	2
623075	predicted	3.55604308011554	5.31441514187556	enhancer	molregno	623075	NC(=O)c1cccc2[nH]c(nc12)c3ccc(cc3)C4CCNC4	4312	2
948198	actual	3	5.10473535052001	enhancer	molregno	948198	Cc1ccc(cc1)C(=O)c2c3ccc(N)cc3nn2CCC(=O)N	6685	12
1223033	actual	3	8.99995656838041	enhancer	molregno	1223033	Cc1cccc(C)c1NC(=O)CNC(=O)c2ccc3[nH]cnc3c2	7834	3
1609752	predicted	3.20597718523608	6.3352370735241	enhancer	molregno	1609752	COc1ccc(NC(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1	87	2
1377516	predicted	4.458	2.77892408507587	inhibitor	drug	MESOCARB	CC(Cc1ccccc1)[N+]2=NO\C(=N/C(=O)Nc3ccccc3)\[CH-]2	6568	2
1281744	predicted	4.49081616237	3.31035288652025	inhibitor	molregno	1281744	COc1cc2nncc(c3ccc(NC4CC4)nc3)c2cc1OC	8071	2
418591	predicted	3.13071968632009	5.19859976078395	enhancer	molregno	418591	COc1ccc2C(CCc2c1)NC(=O)Nc3cccc4[nH]ncc34	3156	2
1832677	predicted	3.31255658007308	5.76845130698896	enhancer	molregno	1832677	COc1cccc(CNC(=O)Nc2ccc(cc2)c3cn[nH]c3)c1	10021	2
1832652	predicted	3.31255658007308	5.76845130698896	enhancer	molregno	1832652	COc1ccccc1CNC(=O)Nc2ccc(cc2)c3cn[nH]c3	10021	2
1832653	predicted	3.33489713158606	5.76845130698896	enhancer	molregno	1832653	COc1ccc(CNC(=O)Nc2ccc(cc2)c3cn[nH]c3)cc1	10021	2
1681489	predicted	4.9126005154284	3.58652563050321	inhibitor	molregno	1681489	CCn1c(C)nc2cc(ccc12)C(=O)N\N=C\c3ccc(O)cc3	5917	10
143375	predicted	3.04686222296398	4.98921629488845	enhancer	molregno	143375	CN1C(=O)N(CC=C)C(=O)c2c1nc(c3ccccc3)n2CC=C	362	3
1988138	predicted	4.6045	2.8122118559676	inhibitor	molregno	1988138	Nc1nccn2c(nc(c3ccc(CC(=O)O)cc3)c12)C4CCC4	7432	2
1521683	predicted	3	6.33371773072506	enhancer	molregno	1521683	OCC(NC(=O)Nc1ccc(cc1)c2cn[nH]c2)c3ccccc3	9135	2
1697912	actual	6.065	2.00043451177402	inhibitor	molregno	1697912	COc1cc(\C=N\n2c(C)nnc2S)ccc1OCc3ccccc3	5881	16
2036562	predicted	3.00571968632008	5.11858856428182	enhancer	molregno	2036562	NC1=NC2(CO1)c3cc(Nc4ccccn4)ccc3OCC25COC5	10907	2
1110431	actual	3	5.52476288915489	enhancer	molregno	1110431	CCc1ccc(NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2)cc1	5803	2
969674	actual	3	5.30756086282294	enhancer	molregno	969674	CCc1nnc(NC(=O)CSc2nc3cc4OCCOc4cc3cc2C)s1	6236	11
1696731	predicted	4.35695266817931	3.01878137374332	inhibitor	molregno	1696731	CCO\C(=C/1\C(C(=C(SCc2cc(O)[nH]n2)N=C1C)C#N)c3cccs3)\O	5131	17
915599	predicted	4.40830258369718	2.51631327632422	inhibitor	molregno	915599	CCC1=C(O)N(CC=C)C(=NC1=O)SCC(=O)Nc2nc3ccccc3s2	6820	4
1032447	actual	5.56	2.00043451177402	inhibitor	molregno	1032447	CCSc1nnc(NC(=O)c2cccc(c2)S(=O)(=O)N(C)c3ccccc3)s1	5032	4
1413257	predicted	4.35725066962833	2.18667388785895	inhibitor	molregno	1413257	CCC1=C(O)N(C(=NC1=O)SCC(=O)Nc2cc(C)on2)c3ccccc3	8726	2
837876	actual	3	5.30756086282294	enhancer	molregno	837876	CCOc1ccc(NC(=O)CSc2oc(CNC(=O)c3cccs3)nn2)cc1	5803	3
758379	actual	3	5.01737409606942	enhancer	molregno	758379	Cl.COc1ccc(cc1)C(=O)c2c3ccc(cc3[n+]([O-])n2CCCN)[N+](=O)[O-]	4778	18
758379	actual	3	5.01737409606942	enhancer	molregno	758379	Cl.COc1ccc(cc1)C(=O)c2c3ccc(cc3[n+]([O-])n2CCCN)[N+](=O)[O-]	4778	18
966450	actual	6.598	2.00043451177402	inhibitor	molregno	966450	CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3ccc(cc3)[N+](=O)[O-]	6028	15
157941	predicted	3.14503727612993	5.15467487157232	enhancer	molregno	157941	Cc1cccc2COP(=O)(OCC3OC(C=C3)n4cnc5c(N)ncnc45)Oc12	638	4
61827	predicted	3.11880221082424	5.06555684024198	enhancer	molregno	61827	Cc1cccc2COP(=O)(OC[C@H]3O[C@H](C=C3)n4cnc5c(N)ncnc45)Oc12	638	5
1790382	predicted	4.53727835041712	2.5363914257404	inhibitor	molregno	1790382	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n2cnc3c(ncnc23)c4ccc5cc[nH]c5c4	67	3
1992908	predicted	4.46496968632009	3.09164634404824	inhibitor	molregno	1992908	NCCCNc1cccc2ccc(nc12)c3nnc4ccccn34	10986	4
1793347	predicted	4.90525	3.195525757068	inhibitor	molregno	1793347	NCCCNc1nc(nc2ccccc12)c3ccc4[nH]ncc4c3	9943	7
73996	predicted	3.19756659753867	6.23295095042074	enhancer	molregno	73996	CC1(C)N(C(=O)N)c2ccccc2n3cnc(c4noc(n4)C5CC5)c13	724	17
1820151	predicted	4.77183201953293	2.49934025076356	inhibitor	molregno	1820151	Cc1n[nH]c(C)c1S(=O)(=O)Nc2ccc(cc2)c3ccc4c(N)n[nH]c4c3	9854	2
800040	actual	3	5.05217801166507	enhancer	molregno	800040	Cc1cccc(c1)n2nc(c(N3CCN(CC3)C(=O)c4occc4)[n+]2[O-])[N+](=O)[O-]	5778	8
2092672	predicted	4.96975	2.86255158890719	inhibitor	molregno	2092672	C(Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4	11646	3
239325	predicted	4.42762622370163	2.86433526013918	inhibitor	molregno	239325	NC(=N)c1ccc2[nH]c(CCc3nc4cc(ccc4[nH]3)C(=N)N)nc2c1	144	3
801059	predicted	3.1714158163637	5.76862906234543	enhancer	molregno	801059	OCC1C(CO)[C@@H]2c3ccccc3[C@H]1c4ccccc24	7054	3
969433	actual	3	5.28806501849961	enhancer	molregno	969433	COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2	5514	7
1960702	predicted	3.58867677889675	5.00647152935218	enhancer	molregno	1960702	Cl.Cc1[nH]c2ccc(Br)cc2c1CCNCc3ccccc3	10802	4
1960701	predicted	3.04514709162459	5.21697048960363	enhancer	molregno	1960701	Cl.Cc1c(CCN)c2cc(Br)ccc2n1Cc3ccccc3	1845	4
1237108	predicted	3	5.10832994717113	enhancer	molregno	1237108	CC(C)(C)Cc1c(nc2ccc(Br)cn12)c3ccccc3	7874	3
1307509	predicted	3	5.07528361738533	enhancer	molregno	1307509	CCCc1nc2c(C)cc(Br)cn2c1Cc3ccccc3	8695	7
745211	actual	3	8.99995656838041	enhancer	molregno	745211	CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccc(Br)cc3)N	5693	5
711507	predicted	3	5.30671965355503	enhancer	molregno	711507	Brc1cnn2cc(cnc12)c3ccc(OCCN4CCOCC4)cc3	1461	8
243975	predicted	3	5.06579314501861	enhancer	molregno	243975	CC(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13	206	4
244220	predicted	3	5.09683304103277	enhancer	molregno	244220	CC(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13	206	4
1057391	predicted	3.20143369300393	5.34468883710601	enhancer	molregno	1057391	CNC[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1	7102	4
1057390	predicted	3.25056039243648	5.34468883710601	enhancer	molregno	1057390	CNC[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1	7102	10
1057388	predicted	3.25056039243648	5.34468883710601	enhancer	molregno	1057388	CNC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1	7102	10
1057389	predicted	3.24871814120776	5.34468883710601	enhancer	molregno	1057389	CNC[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c3ccccc3C1	7102	9
1763104	predicted	3.27522968449235	5.31877494582255	enhancer	molregno	1763104	[I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc3ncsc3c4cc(Cl)cc(Cl)c4	9907	4
1202586	predicted	3.22379341211643	6.23112424508563	enhancer	molregno	1202586	Cc1ccc(\C(=N\O)\NCC2CCCO2)c(Oc3cc(Cl)ccc3Cl)n1	7692	2
1569743	predicted	5.6685	2.60714663402839	inhibitor	molregno	1569743	CCOC(=O)c1ccc(N2CCN(CC2)C(=O)NS(=O)(=O)c3ccc(Cl)s3)c(Cl)c1	9271	2
561840	predicted	3.05690977545327	5.00359582199732	enhancer	molregno	561840	Clc1cccc(OC(C2CCNCC2)c3ccccc3)c1Cl	853	5
253270	predicted	3.22067018137998	4.99375646010759	enhancer	molregno	253270	Clc1ccc(OC(C2CCNCC2)c3ccccc3)cc1Cl	853	4
963211	actual	3	5.78837041556533	enhancer	molregno	963211	CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1	6193	4
426422	predicted	3.21443489471165	5.64940242226465	enhancer	molregno	426422	F[C@@H]1C[C@](C1)(c2ccc(Cl)cc2)c3nnc(C4CC4)n3C5CC5	3305	3
1032456	actual	4.75	2.00043451177402	inhibitor	molregno	1032456	Clc1ccc(CC(=O)N2CCN(CC2)c3ccccc3)cc1	5830	7
1427093	predicted	4.458	3.18407952411989	inhibitor	molregno	1427093	Clc1cccc(CC(=O)Nc2ccccc2N3CCOCC3)c1	8790	2
488495	predicted	5.79334941235771	2.92860341530973	inhibitor	molregno	488495	Clc1ccccc1OC2CCN(CC2)C(=O)Nc3ccccc3	3729	2
906515	actual	3	8.99995656838041	enhancer	molregno	906515	Cl.CCN(CC)CC(=O)N1c2ccccc2Sc3ccc(Cl)cc13	1353	3
906515	actual	3	8.99995656838041	enhancer	molregno	906515	Cl.CCN(CC)CC(=O)N1c2ccccc2Sc3ccc(Cl)cc13	1353	3
948771	actual	3	5.95424250943933	enhancer	molregno	948771	CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccc(Cl)cc3)N	5693	5
723428	actual	3	5.47712125471966	enhancer	molregno	723428	CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccccc3Cl)N	5693	5
96398	predicted	3.07310745597552	5.09361719823153	enhancer	molregno	96398	CC(C)COc1cccc(c1O)c2nc3cc(C(=N)N)c(Cl)cc3[nH]2	891	5
1366795	predicted	4.3305	3.36618982331373	inhibitor	molregno	1366795	COC1=NC(=O)c2sc(nc2N1Cc3cccc(Cl)c3C)N4CCOCC4	8634	6
1754602	predicted	4.90343050529343	3.72082720639657	inhibitor	molregno	1754602	CN1CCN(CC1)c2ccc(NC(=O)c3cc(Cl)ccc3O)cc2[N+](=O)[O-]	9777	4
1335782	predicted	3.36643940710603	5.40189884994693	enhancer	molregno	1335782	Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4ccccc4c3	8483	2
799453	predicted	5.907	2.00043451177402	inhibitor	molregno	799453	Oc1ccc(cc1)N2CCN(CC(=O)Nc3cc(ccc3Cl)[N+](=O)[O-])CC2	5510	16
893062	actual	3	5.30756086282294	enhancer	molregno	893062	COc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1	5514	8
799923	actual	3	5.2498774732166	enhancer	molregno	799923	Clc1ccccc1Cc2noc(CN3CCN(CC3)c4cnccn4)n2	6474	4
1516055	predicted	3.06821770352998	5.01804447658883	enhancer	molregno	1516055	C[C@@H](O)[C@H](N)C(=O)NNc1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2	9056	3
822553	actual	3	5.21260809288144	enhancer	molregno	822553	COc1cc(C=O)ccc1OCCOCCOc2ccccc2Cl	6246	12
321931	predicted	3.37300867321979	5.28430726001561	enhancer	molregno	321931	COc1c(N2CCN(C)CC2)c(F)cc3C(=O)C(=CN(\C=C\F)c13)C(=O)O	98	3
321673	predicted	3.37300867321979	5.28430726001561	enhancer	molregno	321673	COc1c(N2CCN(C)CC2)c(F)cc3C(=O)C(=CN(\C=C/F)c13)C(=O)O	98	5
252707	predicted	3	5.02896525035005	enhancer	molregno	252707	Fc1ccc(OC(C2CCCNC2)c3ccc(F)cc3)cc1	818	4
273170	predicted	5.19364087409443	3.24681107569041	inhibitor	molregno	273170	CN1C(=O)C=C(c2cc3c(N[C@@H]4CCCC[C@]34C)cc12)C(F)(F)F	545	2
272548	predicted	4.97979348399621	3.2204352344243	inhibitor	molregno	272548	C[C@H]1CC[C@H]2Nc3cc4N(C)C(=O)C=C(c4cc3[C@H]2C1)C(F)(F)F	545	7
1427488	predicted	4.9365	3.57497885900387	inhibitor	molregno	1427488	Fc1cccc(CC(=O)Nc2ccccc2N3CCCC3)c1	6845	2
839592	predicted	4.9365	3.23549750246026	inhibitor	molregno	839592	Fc1ccc(CC(=O)Nc2ccccc2N3CCCC3)cc1	6845	4
1427473	predicted	4.39230927771128	2.70064411127639	inhibitor	molregno	1427473	FC(C(=O)Nc1ccccc1N2CCCC2)c3ccccc3	8792	2
1032059	actual	3	5.30756086282294	enhancer	molregno	1032059	COC(=O)c1cc2c(ccn2c3ccc(F)cc3)n1CC(C)C	6457	12
40962	predicted	4.396	2.609543099852	inhibitor	molregno	40962	Fc1ccc(cc1)N2CCN(Cc3c[nH]c4ncccc34)CC2	1260	30
40060	predicted	4.29234265611386	2.7278515866441	inhibitor	molregno	40060	Fc1ccccc1N2CCN(Cc3c[nH]c4ncccc34)CC2	1260	30
977187	predicted	5.566	3.30508707717869	inhibitor	molregno	977187	CCCC(=O)NCc1nc2cccnc2n1Cc3ccc(F)cc3	6174	2
775618	actual	3	5.47712125471966	enhancer	molregno	775618	CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccc(F)cc3)N	5693	3
96708	predicted	3.06434676874884	4.98470518123408	enhancer	molregno	96708	CC(C)COc1cccc(c1O)c2nc3cc(C(=N)N)c(F)cc3[nH]2	891	6
2035671	predicted	4.31128646294736	3.25150849263668	inhibitor	molregno	2035671	Cc1c(sc2ncnc(Nc3ccc(F)cc3OCCO)c12)C(=O)NCCO	11012	2
862717	actual	3	5.10473535052001	enhancer	molregno	862717	Cl.CN(C)Cc1cc2c(ccc3ccccc23)cc1C	5927	11
862717	actual	3	5.10473535052001	enhancer	molregno	862717	Cl.CN(C)Cc1cc2c(ccc3ccccc23)cc1C	5927	11
588937	predicted	4.66831309447111	2.89118105575084	inhibitor	molregno	588937	[I-].CN1\C(=C\c2cccc[n+]2C)\C=Cc3cc(C)ccc13	4099	2
591133	predicted	4.44666808333535	2.78121031948407	inhibitor	molregno	591133	CC(C)CC1Nc2ccccc2c3ccnc4[nH]cc1c34	4194	2
591135	predicted	4.385	2.8820167207675	inhibitor	molregno	591135	CC(C)(C)C1Nc2ccccc2c3ccnc4[nH]cc1c34	4193	2
1209232	predicted	4.45252733984431	4.19232698612387	inhibitor	molregno	1209232	CN(C)Cc1cn(nc1c2ccccc2)c3ccccc3	7811	2
982067	actual	5.686	2.00043451177402	inhibitor	molregno	982067	CCN(CC)c1ccc(cc1)N=C2C(=O)Nc3ccccc23	5715	32
591205	predicted	4.64628357275927	2.67940997662167	inhibitor	molregno	591205	OCCCCC1Nc2ccccc2c3ccnc4[nH]cc1c34	4196	2
1072965	predicted	3.17700325907936	5.04366295009262	enhancer	molregno	1072965	CC(C)C(O)(c1ccc2cc(ccc2c1)C(=O)N)c3c[nH]cn3	7168	3
1200159	predicted	4.97216026640342	3.0188754327499	inhibitor	molregno	1200159	Cc1ccc(\C(=N\O)\N2CC=CC2)c(OCc3ccccc3)n1	7701	2
1790249	predicted	4.72775	2.50063605100154	inhibitor	molregno	1790249	CCCCCNCc1ccc2C(=O)c3nccnc3C(=O)c2c1	9968	3
1030987	actual	4.723	2.00043451177402	inhibitor	molregno	1030987	CCCn1c(NCc2ccc3OCOc3c2)nc4ccccc14	5365	8
2030215	predicted	4.30609049265265	2.83408380454004	inhibitor	molregno	2030215	CN(C)CCNc1nc2cc(ccc2c3ccccc13)C(=O)O	11133	2
1019248	predicted	4.46463579870289	2.71177409354067	inhibitor	molregno	1019248	Cc1cc(C)c2N(CC(=O)Nc3ccccc3C)C(=O)CSc2n1	6999	2
47342	predicted	4.60820595422031	3.9079254215264	inhibitor	molregno	47342	C[C@@H](NC(=O)N1C(CC1=O)SCc2ccccn2)c3ccccc3	977	2
47305	predicted	5.40974349815004	3.37048345580367	inhibitor	molregno	47305	C[C@@H](NC(=O)N1C(CC1=O)SCc2ccncc2)c3ccccc3	977	3
47343	predicted	5.40974349815004	3.22049905818943	inhibitor	molregno	47343	C[C@@H](NC(=O)N1C(CC1=O)SCc2cccnc2)c3ccccc3	977	2
1103165	actual	6.037	2.00043451177402	inhibitor	molregno	1103165	CCCCC(=O)NNC(=O)N1c2ccccc2Sc3ccccc13	7328	3
873862	actual	4.835	2.00043451177402	inhibitor	molregno	873862	CN(C)c1ccc(NC(=O)CCN2C(=S)Oc3ccccc23)cc1	5175	9
159865	predicted	4.36759609889002	2.83524282942247	inhibitor	molregno	159865	CS[C@H]1[C@H](Cc2ccccc2)N(C(=O)NCc3ccncc3)C1=O	14	6
755925	actual	7.172	2.00043451177402	inhibitor	molregno	755925	COc1ccc(C(=O)N2CCN=C2SCc3cccnc3)c(OC)c1	5766	2
1092979	actual	7.369	2.00043451177402	inhibitor	molregno	1092979	COc1cccc(OC)c1C(=O)N2CCN=C2SCc3cccnc3	5766	3
791435	predicted	7.1335933777339	2.52949173889588	inhibitor	molregno	791435	COc1ccc(cc1OC)C(=O)N2CCN=C2SCc3cccnc3	5766	3
800960	predicted	7.23994	2.71957462768048	inhibitor	molregno	800960	COc1cccc(C(=O)N2CCN=C2SCc3cccnc3)c1OC	5766	5
752196	actual	6.813	2.00043451177402	inhibitor	molregno	752196	COc1cc(OC)cc(c1)C(=O)N2CCN=C2SCc3cccnc3	5766	6
906700	actual	3	5	enhancer	molregno	906700	CCOc1ccc(NC(=O)Nc2ccc3SCC(=O)N(C)c3c2)cc1	6166	9
2042789	predicted	5.104	2.7208392197446	inhibitor	molregno	2042789	O[C@@H]1CC[C@H](CC1)NC(=O)c2ccc(O)c3[nH]c(nc23)c4cccs4	11305	2
914443	actual	5.978	2.00043451177402	inhibitor	molregno	914443	CN(Cc1ccccc1)C(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2	6455	4
963287	actual	3	8.99995656838041	enhancer	molregno	963287	COc1ccc(NC(=O)Nc2ccc3SCC(=O)N(C)c3c2)cc1OC	6166	13
395445	predicted	5.30001979282756	3.29658248312632	inhibitor	molregno	395445	COc1ccc(cc1N)c2nnsc2c3cc(OC)c(OC)c(OC)c3	2994	4
395439	predicted	4.47731976351679	3.46540835128435	inhibitor	molregno	395439	COc1ccc(cc1N)c2snnc2c3cc(OC)c(OC)c(OC)c3	2994	19
842941	actual	3	5.23113882538659	enhancer	molregno	842941	COc1ccc(\C=C\C(=O)NC(=S)NNC(=O)Cc2cccs2)cc1OC	5404	10
849038	actual	5.298	2.00043451177402	inhibitor	molregno	849038	COc1ccc(cc1)N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C(=O)O	7286	6
1003321	actual	3	5.10473535052001	enhancer	molregno	1003321	O=S(=O)(N1CCOCC1)c2ccc(NC(=S)Nc3ccc4OCOc4c3)cc2	5938	8
1975581	predicted	3.26221147968951	4.98455577961396	enhancer	molregno	1975581	CC(Cc1oc(cc1)C(=O)Oc2ccc(cc2)C(=N)N)C(=O)NCC(=O)O	11099	3
885343	actual	3	5.15806815492241	enhancer	molregno	885343	Oc1cc2OCOc2cc1CN3CCN(CC3)S(=O)(=O)c4ccccc4[N+](=O)[O-]	6144	15
1020062	actual	3	5.54967192186827	enhancer	molregno	1020062	CCN(CC)C(=O)c1csc(Nc2cccc3ccccc23)n1	6249	6
822772	actual	3	8.99995656838041	enhancer	molregno	822772	CN1CCc2nc(SCc3cccc(C)c3)c(cc2C1)C#N	5422	8
413906	predicted	3.75142412209964	6.43381134900309	enhancer	molregno	413906	CNCCNc1nc2cc3ccccc3cc2n4c(C)cnc14	3115	4
384069	predicted	3.61234153335048	6.43381134900309	enhancer	molregno	384069	CNCCNc1nc2cc3ccccc3cc2c4c(C)cnn14	2913	2
633898	predicted	3.10603351085047	5.3164991515757	enhancer	molregno	633898	CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4cccc5[nH]ccc45	4394	3
633825	predicted	3.12844937318837	5.3164991515757	enhancer	molregno	633825	CN1C[C@@H]2C[C@H]1CN2c3ccc(nn3)c4ccc5[nH]ccc5c4	4394	4
632919	predicted	3	5.21811506544369	enhancer	molregno	632919	CN1C[C@@H]2C[C@H]1CN2c3ncc(cn3)c4ccc5[nH]ccc5c4	4394	3
2003414	predicted	3.22381616237	5.21221788965674	enhancer	molregno	2003414	CNCC(Nc1ncnc2c(cccc12)C(=O)N)c3ccccc3	10963	3
1074535	predicted	3.02594756908351	5.44817468149314	enhancer	molregno	1074535	CN1CCC(NC(=O)Nc2cccc3[nH]ncc23)c4ccccc14	7178	3
1987560	predicted	3.23110889106638	5.09748388592907	enhancer	molregno	1987560	C\C=C\c1n[nH]c2cc(NC(=O)N[C@H](C)c3ccccc3)ncc12	11149	2
2005850	predicted	4.9335	2.70096626325729	inhibitor	molregno	2005850	CN1C(=O)C=C(N=C1OC[C@H]2CCN(C2)c3ccsc3)c4ccncn4	11210	2
986068	actual	3	8.99995656838041	enhancer	molregno	986068	CC(C)(C)C1=NN=C2SC(=NN2C1=O)SCC(=O)N3CCc4ccccc34	7204	6
124152	predicted	4.75259101796465	2.49171453650645	inhibitor	molregno	124152	CCOC(=O)Nc1cc2NCC(=Nc2c(NC(=O)C)n1)c3ccccc3	937	3
3955	predicted	4.49316808333535	3.62096510014833	inhibitor	molregno	3955	O=C1[C@H](CCN1CCNc2ccncc2)NS(=O)(=O)c3cc4ncccc4s3	1467	2
3954	predicted	4.49316808333535	4.59183892301704	both	molregno	3954	O=C1[C@H](CCN1CCNc2ccncc2)NS(=O)(=O)c3cc4cccnc4s3	1467	2
320978	predicted	3.02139343939756	5.27743467509293	enhancer	molregno	320978	Cc1cc(C)cc(Sc2nc3c(N)ncnc3n2CCCC#C)c1	2495	4
573820	predicted	4.86131403628301	3.76409211970211	inhibitor	molregno	573820	Cc1cccc(c1)c2ccc3\C(=N\O)\CC(C)(C)c3c2	4015	2
171078	predicted	4.4159829612694	3.08615494159109	inhibitor	molregno	171078	Cc1ccc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2c1	2100	4
1174371	predicted	3.29241351253418	5.25445072821098	enhancer	molregno	1174371	CC1(CCO)Cc2ccccc2C(=O)N1c3ccccc3	7629	3
315651	predicted	3.58975	5.23999055505544	enhancer	molregno	315651	CN1[C@@H]([C@@H](O)c2ccccc2)[C@H](CC1=O)c3ccccc3	2459	2
424916	predicted	4.56580927771128	2.4515817330265	inhibitor	molregno	424916	CN1CCc2cc(O)c(O)c3Cc4ccccc4CC1c23	2652	3
806217	actual	3	5.30756086282294	enhancer	molregno	806217	Cl.CN(C)CCOc1ccc2C(=O)Cc3ccccc3Sc2c1	5781	6
882435	actual	3	8.99995656838041	enhancer	molregno	882435	COCCCNC(=O)Cc1coc2ccc3ccccc3c12	4799	5
1025036	actual	3	5.10473535052001	enhancer	molregno	1025036	COc1cccc(C2SCC(=O)N2c3ccc(C)cc3)c1OC	285	5
446076	predicted	3.1689284670961	5.09913580821917	enhancer	drug	BREOGANINE	COc1cc2Oc3c(O)ccc4CCN(C)[C@@H](Cc2cc1O)c34	2652	4
446090	predicted	3.03765515557796	5.09913580821917	enhancer	drug	CLAVICULINE	COc1ccc2C[C@@H]3N(C)CCc4ccc(O)c(Oc2c1O)c34	2652	4
1609178	predicted	4.28618540705996	2.82504007880798	inhibitor	molregno	1609178	COc1ccc(cc1)[C@H]2CNc3cc(OC)cc(OC)c3C2=O	9437	5
46676	predicted	3	5.23475941399931	enhancer	molregno	46676	COc1cc(OC)c(\C(=N\O)\C=C\c2ccccc2)c(OC)c1	540	2
216519	predicted	4.33275	3.85823206902076	inhibitor	molregno	216519	[Na+].[O-]C(=O)Cc1ccc2CC(CNS(=O)(=O)c3ccccc3)Cc2c1	575	2
942056	actual	3	8.99995656838041	enhancer	molregno	942056	COc1ccc(cc1OC)S(=O)(=O)N2Cc3ccccc3CC2C(=O)O	6571	3
815177	actual	3	8.99995656838041	enhancer	molregno	815177	CSc1ccccc1NC(=O)CN(C)CC(=O)Nc2cccc(Br)c2	5514	7
454707	predicted	4.36013554520526	2.73261542545198	inhibitor	molregno	454707	CSc1nc(N2CCOCC2)c3cnn(CC(Br)c4ccccc4)c3n1	3669	3
1273381	predicted	3.39475696733747	5.43599113415249	enhancer	molregno	1273381	Nc1nc(Cl)c(\C=C\c2ccccc2F)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n1	8021	3
1273380	predicted	3.38903728101739	5.43599113415249	enhancer	molregno	1273380	Nc1nc(Cl)c(\C=C\c2cccc(F)c2)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n1	8021	3
592497	predicted	4.369	2.82424741783141	inhibitor	molregno	592497	CC1CCN(CC1)C(=O)c2ccc(Nc3ccc(Cl)cc3)nc2	4186	2
263069	predicted	3.13643540705996	5.09896738607135	enhancer	molregno	263069	CN1C2CCC1CC(C2)NC(=O)c3cnc4ccccc4c3Cl	1019	3
946782	actual	5.175	2.00043451177402	inhibitor	molregno	946782	Clc1ccccc1NC(=O)CN2CCN(CC2)c3ccccc3	2405	2
2004229	predicted	5.26178174818886	2.47815927090755	inhibitor	molregno	2004229	OCCCNc1ccc(cc1)N2CC(CNC(=O)c3ccc(Cl)s3)OC2=O	2542	2
1674982	predicted	3	5.11781649842551	enhancer	molregno	1674982	COc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1Cl	6251	2
1354207	predicted	4.17671358715174	5.39502428939131	enhancer	molregno	1354207	Cc1nccc2cc(oc12)c3c(Cl)nc(N)nc3N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O	8483	2
1354205	predicted	4.17671358715174	5.39502428939131	enhancer	molregno	1354205	Cc1cc2cc(oc2cn1)c3c(Cl)nc(N)nc3N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O	8483	2
1579321	predicted	3.1206547367176	5.10607771433068	enhancer	molregno	1579321	CC(C)(C)c1cccc(NC(=O)Cc2ccccc2Cl)c1	9323	4
41821	predicted	4.33425	2.75700103583402	inhibitor	molregno	41821	CCN(CCCc1ccc(Cl)cc1)c2ccc(cc2)C(=O)O	1003	3
552616	predicted	4.828	4.13311713223638	inhibitor	molregno	552616	Cl.OCCN1CCc2c(Cl)c(O)c(O)cc2C(C1)c3ccc(O)cc3	19	3
1477379	predicted	3.2104829612694	5.71109077182355	enhancer	molregno	1477379	COP(=O)(OC)C(OC(=O)COc1ccc(Cl)cc1C)c2ccccc2	8884	2
1477380	predicted	3.2104829612694	5.71109077182355	enhancer	molregno	1477380	COP(=O)(OC)C(OC(=O)COc1ccc(Cl)c(C)c1)c2ccccc2	8884	2
547105	predicted	3.20673417569631	5.11757406732068	enhancer	molregno	547105	Cl.CCCCNCc1c(F)cc2C(=O)C(=CN(C3CC3)c2c1F)C(=O)O	125	7
66367	predicted	3.05699470152387	5.38154713993951	enhancer	molregno	66367	Nc1c(F)c(N2CCNC(CO)C2)c(F)c3N(C=C(C(=O)O)C(=O)c13)C4CC4	1162	4
1090981	predicted	3	5.0794367842697	enhancer	molregno	1090981	CN1CCOc2cc(cnc12)[S+](=O)([O-])N3CCN(CC3)[S+](=O)([O-])c4c(F)cccc4F	7271	2
916250	predicted	5.82	2.00043451177402	inhibitor	molregno	916250	CCN(CC)c1ccc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)cc1	6277	16
2028058	predicted	4.36109797677964	2.90402859950947	inhibitor	molregno	2028058	CNc1nc(Nc2ccc3C(=O)N(Cc3c2OC)C(C)(C)O)ncc1C(F)(F)F	11122	2
2070662	predicted	4.37571700449838	3.97434539899714	inhibitor	molregno	2070662	CN1C(=O)N(CC(C)(C)C)c2ccc(nc12)c3ccccc3F	9650	2
898623	predicted	3	5.4248443244556	enhancer	molregno	898623	CCN(CC)CCN(C(=O)c1occc1)c2nc3ccc(F)cc3s2	3936	2
521723	predicted	4.454	3.20513536674136	inhibitor	molregno	521723	Cc1cc(F)ccc1NCc2cc(cc(n2)N3CCOCC3)C(=O)O	3567	3
1267813	predicted	3.04472123955563	5.20467398589519	enhancer	molregno	1267813	CC(C)OC(=O)CSc1nc2cc(N3N=C(OC3=O)C(C)(C)C)c(F)cc2s1	7983	8
167355	predicted	3.46505487595942	5.86409141544163	enhancer	molregno	167355	Cc1ccc(F)cc1[C@@H]2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2.CS(=O)(=O)O.CS(=O)(=O)O	839	2
167355	predicted	3.46505487595942	5.86409141544163	enhancer	molregno	167355	Cc1ccc(F)cc1[C@@H]2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2.CS(=O)(=O)O.CS(=O)(=O)O	839	2
167418	predicted	3.46505487595942	5.86409141544163	enhancer	molregno	167418	Cc1ccc(F)cc1[C@H]2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2.CS(=O)(=O)O.CS(=O)(=O)O	839	3
167418	predicted	3.46505487595942	5.86409141544163	enhancer	molregno	167418	Cc1ccc(F)cc1[C@H]2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2.CS(=O)(=O)O.CS(=O)(=O)O	839	3
595179	predicted	3.67099286425353	5.23766470464256	enhancer	molregno	595179	CC(C)(C)S(=O)(=O)c1ccc2NNC(=C(Nc3cncc(F)c3)c2c1)C(=O)N	4190	5
227822	predicted	4.3855594734352	2.48290314664647	inhibitor	molregno	227822	Nc1ccc(cc1)[C@H]2[C@@H]3CCCN[C@@H]3c4ccccc24	435	2
277545	predicted	4.3855594734352	2.48290314664647	inhibitor	molregno	277545	Nc1ccc(cc1)[C@@H]2[C@H]3CCCN[C@H]3c4ccccc24	435	2
227821	predicted	4.3855594734352	2.48290314664647	inhibitor	molregno	227821	Nc1ccc(cc1)[C@@H]2[C@@H]3CCCN[C@@H]3c4ccccc24	435	2
319707	predicted	4.3855594734352	2.48290314664647	inhibitor	molregno	319707	Nc1cccc(c1)c2ccc3C4CNCC(C4)Cc3c2	2458	3
832231	predicted	4.59203063169585	2.4602524644024	inhibitor	molregno	832231	CN1[C@@H](C\C(=N\O)\C[C@@H]1c2ccccc2)c3ccccc3.CC4(C)[C@@H]5CC[C@@]4(CS(=O)(=O)O)C(=O)C5	6263	5
798066	actual	5.812	2.00043451177402	inhibitor	molregno	798066	COc1cccc(c1)C(=O)Nc2ccccc2N3CCCC3	5690	5
1000842	actual	3	5.21260809288144	enhancer	molregno	1000842	CCCCC(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23	4838	12
791638	actual	4.813	2.00043451177402	inhibitor	molregno	791638	COc1ccc(CNC(=O)c2ccc3SCCN(C)c3c2)cc1	5373	5
814909	actual	3	5.23113882538659	enhancer	molregno	814909	CC(O)[C@H]1CNC(=O)C(=O)N1CCc2cccc3ccccc23	6175	3
995066	predicted	4.912	2.00043451177402	inhibitor	molregno	995066	CCCN1C(Nc2ccccc2C1=O)c3ccc(OC)cc3O	5279	14
812077	actual	3	5.15806815492241	enhancer	molregno	812077	O=C(Nc1cccc2ccccc12)N3CCC4(CC3)OCCO4	3729	10
991077	actual	3	5.36797678529459	enhancer	molregno	991077	[Cl-].CCOC(=O)c1c2CCCCc2sc1NC(=O)C[n+]3ccccc3	2580	3
1352364	predicted	4.77125	2.91225020508442	inhibitor	molregno	1352364	CCCOc1ccc2C(=NCCc2c1)c3ccc(cc3)S(=O)(=O)N	8585	6
110203	predicted	4.1935	5.13446733350127	both	molregno	110203	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3cc[n+](C)cc3	1210	4
110234	predicted	4.1935	5.13446733350127	enhancer	molregno	110234	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3ccc[n+](C)c3	1210	4
110725	predicted	4.1935	5.13446733350127	both	molregno	110725	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\c3cccc[n+]3C	1210	4
110317	predicted	3.59675	5.13446733350127	enhancer	molregno	110317	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\C[n+]3ccccc3	1210	8
951813	predicted	5.554	2.00043451177402	inhibitor	molregno	951813	CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc12	5077	25
1701043	predicted	5.06975	3.28274448984068	inhibitor	molregno	1701043	CCOc1cc(\C=N\N=C\c2ccc(O)c(OCC)c2)ccc1O	5272	4
869736	actual	3	4.98262590393058	enhancer	molregno	869736	CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC	6050	5
1091250	predicted	5.757	2.00043451177402	inhibitor	molregno	1091250	OC(=O)c1cccc(c1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3	4978	2
862860	actual	3	5.03476210625921	enhancer	molregno	862860	COc1ccc(NC(=O)NC(C)c2ccc3OCOc3c2)cc1OC	6623	3
867112	actual	5.764	2.00043451177402	inhibitor	molregno	867112	COc1cc(NC(=O)Nc2cccc(c2)C(=O)C)cc(OC)c1OC	6186	10
283213	predicted	4.49240091466903	2.50046177078567	inhibitor	molregno	283213	CC(C)(C)ONC(=O)c1cc(ccc1O)\N=C\c2cc(O)ccc2O	1928	2
1490320	predicted	3.07414086612585	5.21113361219255	enhancer	molregno	1490320	CCC(COc1cccc(c1)[N+](=O)[O-])OC(=O)NCc2ccccc2	8966	2
1026494	actual	3	8.99995656838041	enhancer	molregno	1026494	COc1ccc(OC)c(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1	6529	4
1111982	actual	3	5.06963592814139	enhancer	molregno	1111982	CCOC(=O)c1ccccc1NC(=O)Nc2ccc(OC)c(OC)c2	7386	3
853237	actual	3	5.14017870316504	enhancer	molregno	853237	COc1cc(cc(OC)c1OC)C2=NOC(C2)C(=O)NCc3occc3	5171	8
1238031	actual	3	5.0871501757189	enhancer	molregno	1238031	COc1ccc(C)cc1S(=O)(=O)NC(C)C(=O)Nc2ccc3OCOc3c2	7758	3
729198	actual	3	8.99995656838041	enhancer	molregno	729198	Cc1cc(C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-])c(C)n1CC3CCCO3	6471	16
509237	predicted	3.06072289966665	5.6814506766696	enhancer	molregno	509237	[Cl-].CN(C)c1ccc2nc3ccc(cc3[o+]c2c1)N4CCCC4	3478	7
509306	predicted	3.05548862771453	5.17809920561667	enhancer	molregno	509306	[Cl-].CN(C)c1ccc2nc3ccc(cc3[o+]c2c1)N4CCOCC4	3479	6
509309	predicted	3.00381312421339	5.71166522114753	enhancer	molregno	509309	[Cl-].CN(C)c1ccc2nc3ccc(cc3[o+]c2c1)N4CCSCC4	3479	7
966874	actual	5.838	2.00043451177402	inhibitor	molregno	966874	Cc1ccn2c(NC3CCCC3)c(nc2c1)c4ccncc4	4906	9
894720	predicted	4.36498500216801	2.67645435219634	inhibitor	molregno	894720	Cc1ccc2nc(c(NC3CCCC3)n2c1)c4cccnc4	4906	5
1004810	actual	5.139	2.00043451177402	inhibitor	molregno	1004810	Cc1ccc2nc(c(NC3CCCC3)n2c1)c4ccccn4	4906	16
920222	actual	5.015	2.00043451177402	inhibitor	molregno	920222	Cc1ccn2c(NC3CCCC3)c(nc2c1)c4ccccn4	4906	26
146092	predicted	4.3755	2.99354204983138	inhibitor	molregno	146092	C(N1CCN(CC1)c2cccc3[nH]cnc23)c4ccccc4	65	4
243263	predicted	4.44598264357666	3.33435804845042	inhibitor	molregno	243263	C(N1CCN(CC1)c2ccccc2)c3c[nH]c4ncccc34	1260	3
44487	predicted	4.82425	2.62389583735098	inhibitor	molregno	44487	CN(C)c1ccc(cc1)c2cc3ncccc3c(n2)N(C)C	485	2
576158	predicted	4.39586097975339	2.94170706243053	inhibitor	molregno	576158	CN(Cc1nc2ccccc2[nH]1)C3CCCc4cccnc34	4080	3
1267987	predicted	4.38797766210437	3.23765588847537	inhibitor	molregno	1267987	Cc1cc(OC2CCCCC2)nc(Nc3ccc(cc3)C#N)n1	7986	4
1267985	predicted	4.50712319452524	3.29977051546569	inhibitor	molregno	1267985	Cc1cnc(Nc2ccc(cc2)C#N)nc1OC3CCCCC3	7986	4
1304680	actual	3	5.15806815492241	enhancer	molregno	1304680	COc1ccc(\C=N\N=C/2\CC(C)(C)Cc3nnc(O)cc23)cc1	4739	19
1947884	predicted	4.59610602492206	2.37291326394387	inhibitor	molregno	1947884	OCc1cccc(c1)C(=O)NCCCNc2nc3ccccc3[nH]2	6259	2
814960	actual	5.022	2.00043451177402	inhibitor	molregno	814960	CSCc1oc(cc1)C(=O)NC(C)c2cnn(c2C)c3ccccn3	6691	4
677399	predicted	3.22765277457147	5.02303523823006	enhancer	molregno	677399	Cl.CN(C)CCCNc1ccc(c2nc3ccccc3c(O)c12)[N+](=O)[O-]	2037	3
1101388	predicted	4.42253708141199	3.06755262214484	inhibitor	molregno	1101388	NC(=O)C1CCN(CC1)c2nccc(n2)c3ccc4OCCOc4c3	7346	2
940414	predicted	4.8445	2.70052985801137	inhibitor	molregno	940414	COCCNc1ncnc2ccc(cc12)c3cccc(NS(=O)(=O)C)c3	4907	9
1107514	actual	7.762	2.00043451177402	inhibitor	molregno	1107514	CN(C)S(=O)(=O)c1ccc(cc1)C(=O)N2CCN=C2SCc3cccnc3	5766	7
1092570	actual	3	8.99995656838041	enhancer	molregno	1092570	COc1ccc(cc1)c2n[nH]c(SC(CC(=O)NCCO)c3cccs3)n2	7387	3
965181	predicted	5.777	2.00043451177402	inhibitor	molregno	965181	O=C(NNS(=O)(=O)c1ccc(cc1)C(=O)NC2CCCC2)c3ccncc3	6473	7
1287733	predicted	4.68752111866508	3.50425392308266	inhibitor	molregno	1287733	CCCCN1CN2C(=O)C(C(=O)OCC)C(=O)c3sc4nc(SC)nc1c4c23	8224	2
1270888	predicted	3.92965392594443	7.05721655670416	enhancer	molregno	1270888	COc1cc2N=C(CNc3ccc(NS(=O)(=O)C)cc3)NC(=O)c2cc1OC	7998	2
875217	actual	3	8.99995656838041	enhancer	molregno	875217	CCOc1ccc(cc1)N(CC(=O)Nc2nccs2)S(=O)(=O)c3c(C)onc3C	4809	9
115672	predicted	3.2640175640265	4.98483536281812	enhancer	molregno	115672	CC(N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c2ccccc2C)C(=O)NO	2180	2
794107	actual	3	5.30756086282294	enhancer	molregno	794107	Cl.Cn1c(CN2CCCC2)nc3cc(NC(=O)c4cccs4)ccc13	4807	10
955255	actual	3	8.99995656838041	enhancer	molregno	955255	Cc1cccc(C)c1NC(=O)CNc2ncnc3sc(C)c(C)c23	3585	2
288540	predicted	4.30851354954909	2.43532760677796	inhibitor	molregno	288540	CSc1sc(cc1c2csc(NCCCc3ccccc3)n2)C(=N)N	722	2
1522496	predicted	4.30525	2.97635737852628	inhibitor	molregno	1522496	O=C(NC1CCCCC1)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2	6586	3
775024	actual	3	5.23113882538659	enhancer	molregno	775024	CCCCc1nnc(NC(=O)CSC2=NC(=O)C=C(N)N2c3ccccc3)s1	5378	5
1838801	predicted	3.13676327147666	5.10493817326352	enhancer	molregno	1838801	N[C@H]1CCS(=O)(=O)C[C@H]1Nc2cnc(C(=O)N)c(n2)c3cc4ccccc4[nH]3	10056	2
1440070	predicted	4.96975	2.91506442052189	inhibitor	molregno	1440070	C(Cc1c[nH]cn1)Nc2nnc(NCCc3c[nH]cn3)c4ccccc24	8837	2
420348	predicted	4.47402534486842	2.65411500599912	inhibitor	drug	MAGNOLIGNAN	OCC(O)Cc1ccc(O)c(c1)c2ccc(O)c(CC=C)c2	3149	4
759116	actual	3	5.12240640009291	enhancer	molregno	759116	COC(=O)c1cc(COC(=O)COc2ccc(C)c(C)c2)oc1C	6857	2
189999	predicted	4.57795074905607	2.84428547041948	inhibitor	molregno	189999	CCCc1c(O)c(ccc1OCCc2cccc(O)c2O)C(=O)O	1943	3
1064350	predicted	3.04671520346922	5.00294192400216	enhancer	molregno	1064350	CCCS(=O)(=O)Oc1ccc(Oc2ccc(cc2)S(=O)(=O)CC3CS3)cc1	7122	6
1083357	actual	3	5.01737409606942	enhancer	molregno	1083357	Cl.OCCCCNCc1cc(Br)ccc1OCc2ccccc2F	7203	5
303824	predicted	3.04597567310643	6.35207584496158	enhancer	molregno	303824	COCCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c12	2370	7
1781283	predicted	3	6.4872910195832	enhancer	molregno	1781283	CNC(=O)c1sc(nc1C(=O)O)N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](C2)OC	9872	4
320939	predicted	3.11134241609587	5.09346539856692	enhancer	molregno	320939	CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc3c(N)nc(F)nc13	2495	4
176210	predicted	3.15392882568233	5.0919098672938	enhancer	molregno	176210	CC(N1CC[C@H]1[C@@H](N)c2cccc(Cl)c2)c3ccccc3	6	5
1834242	predicted	4.4675	2.81249377579148	inhibitor	molregno	1834242	COc1ccc(CNc2nc(ncc2C=O)N3CCC[C@H]3CO)cc1Cl	10023	2
2029706	predicted	4.73720549708373	3.39718181444423	inhibitor	molregno	2029706	COc1cc(cc(F)c1F)c2ccc(F)c(CN[C@@H](CO)C(C)C)n2	11032	2
415290	predicted	3.02653701271522	5.08186560205168	enhancer	molregno	415290	CC[C@@H]1COc2c(ccc3NC(=O)C=C(c23)C(F)(F)F)N1CC(C)(C)O	3126	2
347908	predicted	3	5.22662970144336	enhancer	molregno	347908	FC12CC3(F)CC(F)(C1)CC(C3)(C2)NCC(=O)N4[C@H](CC[C@H]4C#N)C#N	2672	2
1438930	predicted	3.17196425936699	5.02367825118549	enhancer	molregno	1438930	CCNc1nc(Nc2cnc(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F	8819	2
1028311	actual	5.924	2.00043451177402	inhibitor	molregno	1028311	CCN(CC)c1ccc(NC(=O)c2cccc(F)c2)c(C)c1	5683	13
2093127	predicted	4.487931746836	2.77919270521411	inhibitor	molregno	2093127	CCN1C=C(C(=O)C)C(=O)c2cc(F)c(cc12)N3CCCCC3	11658	4
1096972	actual	5.56	2.00043451177402	inhibitor	molregno	1096972	CSCc1oc(cc1)C(=O)N2CCCC(C2)Nc3ccc(F)cc3	5706	5
2053241	predicted	3.06996017414851	5.47071039352057	enhancer	molregno	2053241	COc1cccc(c1)S(=O)(=O)N2CCN(CC2)c3ccc(F)c(OC)c3	5132	2
776837	actual	4.71	2.00043451177402	inhibitor	molregno	776837	Fc1cccc(NC2CCCN(C2)C(=O)c3[nH]nc4CCCc34)c1	5706	2
686739	predicted	4.55517888600572	3.30793055631054	inhibitor	molregno	686739	Cc1cc(nn1C)C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2	4488	3
2087198	predicted	5.14925033481416	3.34407756364656	inhibitor	molregno	2087198	Cc1cc(C)c(Nc2ccc3CCCc3c2)c(C)c1	11580	2
506906	predicted	3.80707957866066	5.08410506669754	enhancer	molregno	506906	C(C1CN2CCC1CC2)c3ccc4ccccc4c3	3780	6
966424	actual	3	5.01737409606942	enhancer	molregno	966424	Cc1cc(C)cc(c1)n2c(C)c3c(C)nnc(C)c3c2C	5503	10
1111526	actual	5.031	2.00043451177402	inhibitor	molregno	1111526	CC1CN(CCN1c2cccc(C)c2)C(=O)c3ccncc3	7259	5
1210002	predicted	4.30125	3.81708111447875	inhibitor	molregno	1210002	CC(=O)C1=C(CC(C)(C)CC1=O)NCc2nc3ccccc3[nH]2	7782	3
980278	predicted	6.536	2.28078197358137	inhibitor	molregno	980278	COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O	6336	6
832117	actual	6.836	2.00043451177402	inhibitor	molregno	832117	COc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1	6336	7
1091533	actual	5.258	2.00043451177402	inhibitor	molregno	1091533	COc1ccc(OC)c(CNc2ccc3c(c2)nc(C)n3C)c1	5234	4
1117106	predicted	5.05925	2.31997101919294	inhibitor	molregno	1117106	CC(C)(C)CNc1ncnc2ccc(cc12)c3oc(CO)cc3	7201	3
1989342	predicted	3.26459560565747	4.9835976540558	enhancer	molregno	1989342	COc1ccc(Nc2ccc(CC[C@H]3COC(=N3)N)cc2)cc1	10935	2
94601	predicted	3.10584843577808	5.14122192018776	enhancer	molregno	94601	OC1=C(C(=O)NC2CCCCC2)c3nc4ccccc4n3CC1	333	17
560470	predicted	4.57345532420874	4.1709663727657	inhibitor	molregno	560470	O=C(CN1C=CC=C(NCc2ccccc2)C1=O)N3CCCC3	3849	2
1578562	predicted	4.39604318086985	3.72450074586818	inhibitor	molregno	1578562	CSc1cc(\C=C\c2ccc(OC3CCCCO3)cc2)nc(N)n1	9315	2
2029490	predicted	4.34273500216801	3.65636628402296	inhibitor	molregno	2029490	CN1C=CC(=C(O)C1=O)C(=O)NCc2ccccc2N3CCCC3	10887	2
1688805	predicted	4.37225258417542	2.63528474200184	inhibitor	molregno	1688805	COc1ccc(OCC(=O)N\N=C\c2ccc(cc2)N(C)C)cc1	5449	12
70173	predicted	3.05307402543044	4.99057978082836	enhancer	molregno	70173	CCOC(CN1C=CC(=O)n2nc(cc12)c3ccccc3)OCC	474	2
222203	actual	3	4.98262590393058	enhancer	drug	RABEPRAZOLE	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C	695	20
1050190	predicted	3	4.98262590393058	enhancer	molregno	1050190	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C	695	2
1038220	predicted	3	4.98262590393058	enhancer	chemblDrug	DEXRABEPRAZOLE	COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C	695	2
1007655	actual	3	5.34748739690298	enhancer	molregno	1007655	COc1ccc(NC(=S)N2CCC(CC2)NC(=O)c3occc3)cc1	6794	3
758181	actual	3	5.6886291709978	enhancer	molregno	758181	CC(C)C(NS(=O)(=O)c1ccc2nc(C)sc2c1)C(=O)NCc3cccs3	6752	5
963162	actual	3	5.15806815492241	enhancer	molregno	963162	CC(=O)N1CN(Cc2ccccn2)Cc3c4CCCCc4sc13	6268	12
855953	predicted	4.43810978429427	3.5939248880039	inhibitor	molregno	855953	CCCCN(C)C\C(=C(/C#N)\c1nc(cs1)c2ccccc2)\O	6717	6
269849	predicted	4.34339245614749	4.22910272302158	inhibitor	molregno	269849	O=C1CC(CN2CCN(CC2)c3ccccn3)Cc4sccc14	486	4
1089445	predicted	3.0037561062663	6.49283685106011	enhancer	molregno	1089445	I.CSC(=Nc1ccccc1)N=C(SCc2ccccc2)N(C)C	7251	18
1289246	predicted	3	6.48278370764632	enhancer	molregno	1289246	I.CS\C(=N/c1ccccc1)\N=C(/SCc2ccccc2)\N(C)C	7251	38
551705	predicted	4.43689839997677	3.4242964314873	inhibitor	molregno	551705	Cl.Cl.Cc1ccccc1C2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2	823	2
995460	actual	3	8.99995656838041	enhancer	molregno	995460	CN(C)CCCNc1cc(C)c(C#N)c2nc3ccccc3n12	5809	7
255447	predicted	4.318	3.29672535243974	inhibitor	molregno	255447	Cc1nc(NCc2cccc(c2)N3CCCC3)c4cc[nH]c4n1	1702	3
177606	predicted	4.28910745051714	2.46461718072965	inhibitor	molregno	177606	CCOC(=O)Nc1cc2NC(C)C(=Nc2c(N)n1)c3ccc(OC)cc3	2225	4
928388	actual	3	8.99995656838041	enhancer	molregno	928388	CCC(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1c3ccc(OC)cc3	6361	3
1335795	predicted	3.23569606803552	5.53487531626052	enhancer	molregno	1335795	Cc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1c3nc4ccccc4s3	8483	3
836257	actual	3	5.30756086282294	enhancer	molregno	836257	CCN(CC)S(=O)(=O)c1ccc(cc1)c2oc(SCC(=O)Nc3nc(C)cs3)nn2	6096	6
794721	actual	3	5.6886291709978	enhancer	molregno	794721	COc1ccc(OC)c(NC(=O)CSc2nc3N(C)C(=O)N(C)C(=O)c3n2C)c1	4727	3
2061483	predicted	4.30525	3.43774482792302	inhibitor	molregno	2061483	CC1(C)OCc2c(Nc3n[nH]c4CCCCc34)nc(nc12)c5cn[nH]c5	11406	5
315803	predicted	4.30757507794762	3.49117593852894	inhibitor	molregno	315803	C1CN(CCO1)c2ccc(Nc3nc(NC4CC4)c5[nH]cnc5n3)cc2	2465	4
826676	actual	3	4.98262590393058	enhancer	molregno	826676	CN1C(=O)N(C)c2nc(N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-])n(C)c2C1=O	6312	8
1387325	predicted	4.52277289520049	2.85569307096045	inhibitor	molregno	1387325	Br.CCCc1cc2[C@@H]3[C@H](CCc4cc(O)c(O)cc34)NCc2s1	1058	6
546755	predicted	4.49875	3.15195814472222	inhibitor	molregno	546755	Cl.CCCc1cc2[C@@H]3[C@H](CCc4cc(O)c(O)cc34)NCc2s1	1058	3
1479173	predicted	4.49875	3.14810986341232	inhibitor	molregno	1479173	Cl.CCCc1cc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2s1	1058	2
1479173	predicted	4.49875	3.14810986341232	inhibitor	molregno	1479173	Cl.CCCc1cc2[C@H]3[C@@H](CCc4cc(O)c(O)cc34)NCc2s1	1058	2
287122	predicted	3.55612099766365	5.06883322592758	enhancer	molregno	287122	CS(=O)(=O)c1ccc(cc1)c2ccccc2N3CCCCC3	1520	3
1489087	predicted	4.58349206204155	2.57816859108107	inhibitor	molregno	1489087	CCCO\N=C(/C)\COc1ccc(Oc2ccccc2)cc1	8948	2
884669	actual	3	4.98262590393058	enhancer	molregno	884669	OCCOCCOCCn1c2ccccc2c3ccccc13	6191	6
994687	predicted	4.68402249287192	3.23385185667786	inhibitor	molregno	994687	CCCCOC(=O)c1ccc2NC(C3CC=CC3c2c1)C(=O)O	6108	3
1685499	predicted	4.69077391892077	2.2888757542696	inhibitor	molregno	1685499	CCOc1ccccc1\N=C\C2=C(O)OC3(CCCCC3)OC2=O	6450	6
1368983	predicted	3	6.19263782347768	enhancer	molregno	1368983	CCN1\C(=C\C2=CC(=O)CC(C)(C)C2)\Sc3ccccc13	8657	3
1677433	predicted	4.33425	2.22730956942079	inhibitor	molregno	1677433	CC(c1ccc(C)c(C)c1)c2ccc(C)c(C)c2	9563	2
742785	actual	5.807	2.00043451177402	inhibitor	molregno	742785	Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N2CCN(CC2)c3ccccc3	5753	2
1203485	predicted	4.54522847707966	3.53891559836779	inhibitor	molregno	1203485	CCN1CCN(CC1)C(c2ccc(Cl)cc2)c3cccnc3	7733	2
1174116	predicted	4.60473488162249	3.01758596548791	inhibitor	molregno	1174116	OC1(CNC(=O)c2cc(ccc2Cl)c3c[nH]cn3)CCCCCC1	7627	2
513154	predicted	4.4366007068025	2.8354760452209	inhibitor	molregno	513154	CCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O	3680	5
587878	predicted	3.15258147489679	4.99350998275553	enhancer	molregno	587878	Clc1ccccc1CN2CCc3nc(sc3C2)N4CCCCC4	4123	2
1974605	predicted	3.05815778601299	5.09955220961093	enhancer	molregno	1974605	CNc1nc(Nc2ccc(cc2C)C(=O)N3CCC(O)CC3)ncc1Cl	10943	2
1974494	predicted	3.601	5.1724086321505	enhancer	molregno	1974494	CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3CO)ncc1Cl	10926	2
959279	actual	5.033	2.00043451177402	inhibitor	molregno	959279	CCC1=C(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2OC1=O	5596	10
959279	actual	5.033	2.00043451177402	inhibitor	molregno	959279	CCC1=C(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2OC1=O	5596	10
2003926	predicted	3	5.34008374677459	enhancer	molregno	2003926	Cn1ccc(Nc2ccc(F)c(c2)[C@@]3(C)N=C(N)COC(C)(C)C3(F)F)n1	11252	3
2031217	predicted	4.46665711638466	3.35602949209579	inhibitor	molregno	2031217	CN1C[C@@H](C[C@H](N)C1c2cc(F)c(F)cc2F)N3Cc4cn(nc4C3)S(=O)(=O)C	11077	2
708049	predicted	4.33425	3.7591556084844	inhibitor	molregno	708049	Cc1ccc(CNCC2(F)CCN(CC2)C(=O)c3ccsc3)nc1	4577	2
1763014	predicted	4.29471988247154	3.96873868947078	inhibitor	molregno	1763014	CC(C)Nc1ncc2CCN(Cc2n1)C(=O)NCc3cccc(F)c3	9892	2
1008372	actual	5.681	2.00043451177402	inhibitor	molregno	1008372	CCC(C)Nc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3ccc(F)cc3	362	4
14256	predicted	3.12248567179634	4.99236697071826	enhancer	molregno	14256	COC(=O)C1C2CCC(CC1c3ccc(\C=C/I)cc3)N2C	637	4
171249	predicted	3.02300066962833	5.02308868699872	enhancer	molregno	171249	CN1C2CCC1C(C(C2)c3ccccc3)C(=O)OC\C=C/I	637	2
1228837	predicted	4.4471	3.65675649562572	inhibitor	molregno	1228837	Cc1ccc(c(C)c1)S(=O)(=O)N2CCC(CC2)c3ccncc3	7888	3
929053	predicted	5.31261846248556	2.83312054750271	inhibitor	molregno	929053	Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3	4978	11
936018	predicted	5.21735	2.9625236321956	inhibitor	molregno	936018	CN(C)c1ccc(NC(=O)C2(CCOCC2)c3cccs3)cc1	6331	7
45183	predicted	3.18683447591772	5.08425901647576	enhancer	molregno	45183	CN([C@@H]1CCN2CCc3ccccc3[C@@H]2C1)S(=O)(=O)c4ccsc4	603	7
412446	predicted	4.33513009121429	3.48947972285117	inhibitor	molregno	412446	CCCOC(=O)C1N2CCC(C2)c3c1[nH]c4ccc(OC)cc34	3118	4
1023421	actual	5.284	2.00043451177402	inhibitor	molregno	1023421	COc1cccc(\C=C\2/SC(=NC2=O)N3CCCC(C)C3)c1OC	5903	11
1747772	predicted	4.29559259799337	2.94695285746035	inhibitor	molregno	1747772	COc1ccc(OCCN2CCN(CC2)C(=O)c3cccs3)cc1	4936	2
300504	predicted	5.16937755264132	3.65417559739496	inhibitor	molregno	300504	COc1ccc(cc1)c2csc(c2)C(=O)NCCN3CCOCC3	2349	5
730721	actual	3	5.2498774732166	enhancer	molregno	730721	Cc1ccc(CSCCNC(=O)c2ccc(NS(=O)(=O)C)cc2)cc1	5447	5
842244	predicted	5.882	2.00043451177402	inhibitor	molregno	842244	COc1cc(cc(OC)c1OC)C(=O)Nc2ccc(cc2)N(C)C	2872	16
982238	actual	5.381	2.00043451177402	inhibitor	molregno	982238	CN(C)c1ccc(CN(C2CCS(=O)(=O)C2)C(=O)c3occc3)cc1	6438	6
764552	actual	5.083	2.00043451177402	inhibitor	molregno	764552	CCCCNC(=O)c1onc(CSc2ccc(C)c(C)c2)c1C(=O)O	4815	5
467821	predicted	3.05189513816703	5.29049143592205	enhancer	molregno	467821	CC(C)(C)c1ccc(CS(=O)(=O)CC(=O)\N=C/2\SC=C(CC(=O)O)N2O)cc1	3607	2
952187	actual	3	8.99995656838041	enhancer	molregno	952187	CCSCC1COC(=N1)c2cccn2Cc3ccc(C)cc3	6881	7
1093813	actual	5.902	2.00043451177402	inhibitor	drug	TRIMEPRAZINE TARTRATE	CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O	5058	8
749354	actual	5.232	2.00043451177402	inhibitor	molregno	749354	CCn1cnc2cc(NCc3ccc(cc3)N(C)C)ccc12	4688	22
677383	predicted	4.4365594734352	2.52332655345884	inhibitor	molregno	677383	Cl.Cl.CN(C)CCCNc1ccc(N)c2nc3ccccc3c(O)c12	2021	3
1337538	predicted	3.10257458252574	5.31745691034531	enhancer	molregno	1337538	Cc1cccc(NC(=O)c2cc(N)ccc2N3CCCCC3)n1	8499	5
1685736	actual	5.587	2.00043451177402	inhibitor	molregno	1685736	C\C(=N/NC(=O)CCCNc1cccc(C)c1)\c2ccncc2	7320	3
888530	actual	5.357	2.00043451177402	inhibitor	molregno	888530	Cc1ccc(cc1)c2oc(NCCN3CCCCC3)c(n2)C#N	5250	10
2035292	predicted	4.3076587081934	2.89254244515153	inhibitor	molregno	2035292	C1CCc2nc(Nc3ccc(cc3)[C@H]4CNCCO4)ncc2C1	10952	3
2093305	predicted	3.02224796817189	5.21422161783956	enhancer	molregno	2093305	CN1CCCN(CC1)\C=C\2/CCN3C2=NC(=O)c4ccccc34	11665	2
1704429	predicted	4.984	2.92214911967468	inhibitor	molregno	1704429	Cl.Cl.C(COc1ccc(OCCCn2ccnc2)cc1)Cn3ccnc3	7963	3
1274651	predicted	3.08703050632595	5.12596665756765	enhancer	molregno	1274651	COc1cc(C)c2nc3[nH]nc(C)c3c(NC4CCOCC4)c2c1	8027	26
1200863	predicted	4.984	3.56376454508582	inhibitor	molregno	1200863	CCOc1ccccc1c2occ(CNCCCn3ccnc3)n2	7728	2
415975	predicted	5.04189469488989	3.67582985007459	inhibitor	molregno	415975	[O-][N+](=O)c1ccc(cc1NCCc2ccccc2)N3CCNCC3	3136	2
447818	predicted	3.03752733984431	5.25573616785083	enhancer	molregno	447818	Cc1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2	3600	4
185925	predicted	4.2991984224234	3.09296219584967	inhibitor	molregno	185925	CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(cs1)c2ccncc2	1908	5
440175	predicted	4.33005413759625	3.16524105499529	inhibitor	molregno	440175	CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(cs1)c2cccnc2	1908	13
1019781	predicted	6.53	2.00043451177402	inhibitor	molregno	1019781	CCN(CC)c1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1	6007	7
158157	predicted	3.17425010286828	5.06987906638481	enhancer	molregno	158157	CN1N=CC2=C(OCCCN2C(=O)CNCCOc3ccccc3)C1=O	2295	2
863938	predicted	6.078	2.00043451177402	inhibitor	molregno	863938	CN(C)NC(=O)c1ccsc1NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3	7008	6
357954	predicted	3.20597718523608	5.2231640042395	enhancer	molregno	357954	Cc1[nH]c2ncccc2c1c3ccnc(N[C@@H]4CC[C@@H](N)CC4)n3	2743	6
913745	actual	3	8.99995656838041	enhancer	molregno	913745	CCC1Cc2c(O1)nc(N)c3c(N)nc(N4CCCCC4)c(C#N)c23	5135	16
1004241	actual	3	5.34748739690298	enhancer	molregno	1004241	CN1C(=O)N(C)c2nc(NN=C(C)C)n(CCc3ccccc3)c2C1=O	362	13
1796151	predicted	4.33242464347437	2.48091478605329	inhibitor	molregno	1796151	NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)N)c2cccc(NC(=N)N)c2	9946	2
927423	predicted	6.706	2.00043451177402	inhibitor	molregno	927423	CN(C)c1ccc(NS(=O)(=O)c2c(C)cc(C)c(c2C)n3cnnn3)cc1	6756	9
976237	predicted	3.01484881493643	5.10896411004973	enhancer	molregno	976237	COCCN1C(=O)C(=Nc2cnc(nc12)N3CCN(C)CC3)c4cccs4	4655	12
1361268	predicted	3.1200071341178	5.48116055651132	enhancer	molregno	1361268	CNc1nc(C)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc4cnccc4s3	8483	2
548547	predicted	3.21421053719163	5.25035604714319	enhancer	molregno	548547	Cl.COc1cc2nc(ns(=O)(C)c2cc1OC)N3CCN(CC3)C(=O)c4oc(SC)nn4	606	2
519115	predicted	4.55804318905188	2.24941953121072	inhibitor	molregno	519115	CNCc1cccc(\C=N/Nc2ncnc3sc(cc23)C(C)(C)C)n1	3751	11
487934	predicted	4.38958201953293	2.22399752695265	inhibitor	molregno	487934	CCCCC\C=C\C=C\C=C\c1c(O)ccc(O)c1C(=O)O	3345	5
487935	predicted	4.38958201953293	2.22399752695265	inhibitor	molregno	487935	CCCCC\C=C\C=C\C=C/c1c(O)ccc(O)c1C(=O)O	3345	5
444560	predicted	4.30429022025879	2.813606975864	inhibitor	drug	ENTERODIOL	OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc2cccc(O)c2	3455	4
769330	actual	3	8.99995656838041	enhancer	molregno	769330	CCOP(=O)(OCC)c1nc(oc1N2CCCCC2)c3ccc(Cl)cc3Cl	5226	16
1176950	predicted	3	5.26918771469917	enhancer	molregno	1176950	CC(C)N1CC(=O)N=C1N\C(=N/C(=O)OC(C)(C)C)\Nc2ccc(Cl)c(Cl)c2	7650	2
1176950	predicted	3	5.26918771469917	enhancer	molregno	1176950	CC(C)N1CC(=O)N=C1N\C(=N/C(=O)OC(C)(C)C)\Nc2ccc(Cl)c(Cl)c2	7650	2
531929	predicted	3.63124471149857	5.34052840776488	enhancer	molregno	531929	CN(CCCCN)Cc1ccc(cc1)c2ccc(Cl)cc2	3894	5
932297	actual	5.253	2.00043451177402	inhibitor	molregno	932297	CCNc1ccc(cc1NCC(=O)Nc2ccccc2Cl)S(=O)(=O)N(C)C	5608	8
1591587	predicted	3.01436117712165	5.34754423876484	enhancer	molregno	1591587	C[C@@H]1CC[C@H]2C(=C(O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4)C(F)(F)F)COC(=O)C	458	2
961439	actual	5.541	2.00043451177402	inhibitor	molregno	961439	CCc1n[nH]c(C(=O)N2CCCC(C2)Nc3cccc(F)c3)c1C	5706	3
767208	actual	5.744	2.00043451177402	inhibitor	molregno	767208	CCNc1ccc(cc1NCC(=O)Nc2ccccc2F)S(=O)(=O)N(C)C	5608	6
2087203	predicted	7.78	2.66139751966321	inhibitor	molregno	2087203	Cc1cc(C)c(Nc2c(C)cc(C)cc2C)c(C)c1	1498	2
588720	predicted	5.31781365852763	3.12297739968436	inhibitor	molregno	588720	[I-].CC[n+]1cc(C)ccc1C=Cc2ccc(cc2)N(C)C	4092	24
588720	predicted	5.31781365852763	3.12297739968436	inhibitor	molregno	588720	[I-].CC[n+]1cc(C)ccc1C=Cc2ccc(cc2)N(C)C	4092	24
2005727	predicted	4.4298636235841	3.71280872332417	inhibitor	molregno	2005727	CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(O)cc3[C@@]24N=C(C)C(=N4)N	11209	2
1200509	predicted	3.01346985738975	5.58771676012791	enhancer	molregno	1200509	CC(C)COc1ncccc1\C(=N\O)\NCc2ccccc2C	7705	2
1168094	predicted	3.01718368560883	5.0319118307929	enhancer	molregno	1168094	C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=CC(=O)NN=C3	7578	7
1345262	predicted	4.40917545773969	3.03771387788164	inhibitor	molregno	1345262	C\C(=C/CSCCC(=O)O)\CCn1cc(Cc2ccccc2)nn1	8534	2
813908	actual	5.387	2.00043451177402	inhibitor	molregno	813908	COc1cccc(c1)N2CCN(CC(=O)NCc3cccs3)CC2	6919	4
774409	predicted	5.461	2.00043451177402	inhibitor	molregno	774409	COc1ccc(NC2CCCN(C2)C(=O)c3c(C)onc3C)cc1	5706	3
997077	predicted	4.56906561562635	2.83815771547291	inhibitor	molregno	997077	Cc1cc(C)c(NC(=O)c2cc(CN3CCOCC3)on2)c(C)c1	4974	2
213855	predicted	4.41009287875763	2.76212755011526	inhibitor	molregno	213855	Cc1cccc(C)c1NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C	997	2
886960	actual	3	5.47712125471966	enhancer	molregno	886960	CN(CC(=O)N1CCCCCC1)S(=O)(=O)c2cccc3cccnc23	6458	3
893995	actual	3	8.99995656838041	enhancer	molregno	893995	COCCN=C(S)N(CCO)Cc1cc2cc3OCCOc3cc2nc1O	6716	3
881723	predicted	3	5.17743214010467	enhancer	molregno	881723	CCN1C=C(C(=O)N2CCOCC2)C(=O)c3cc(ccc13)S(=O)(=O)N(C)C	4652	2
1230151	actual	3	5.14017870316504	enhancer	molregno	1230151	CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)C2=NNC(=O)CC2	7756	3
723317	actual	6.32	2.00043451177402	inhibitor	molregno	723317	Cc1ccc(NC2CCCN(C2)C(=O)c3csc(C)n3)cc1C	5706	3
1116686	predicted	4.84614046429411	3.43167990400225	inhibitor	molregno	1116686	CN(C)c1cccc(c1)c2cnc(s2)N3CCC(CC3)C(=O)C	7345	3
1570412	predicted	4.62834747594142	3.40489167484957	inhibitor	molregno	1570412	COc1ccc(cc1)c2csc(NN=C3CCCCCCC3)n2	9262	7
478167	predicted	4.58817672399905	2.70289214441697	inhibitor	molregno	478167	NC(=S)Nc1cccc(NCCCCCc2ccccc2)c1	3423	3
1169072	predicted	3.12904717465385	5.19734263586881	enhancer	molregno	1169072	[Br-].CCCCCCN1c2nccc[n+]2C[C@@]1(O)c3ccc(cc3)[N+](=O)[O-]	7566	3
1423096	predicted	3.14745638372774	5.50929920219227	enhancer	molregno	1423096	C(N[C@@H]1CC[C@H](CC1)n2cnc3cnc4[nH]ccc4c23)C5CC5	8760	2
311664	predicted	4.336	2.73141373586253	inhibitor	molregno	311664	CC(C)c1ccc(NC(=O)N2CCN(CC2)c3cccnn3)cc1	555	2
1417126	predicted	4.759	3.13059757256539	inhibitor	molregno	1417126	CC(C)(C)c1cc2nc(NCCc3ccc(cc3)S(=O)(=O)N)ccn2n1	8686	2
830606	predicted	3.10450044462994	6.70738713307861	enhancer	molregno	830606	COc1ccc(C2C(=C(C)Nc3nc(CCCO)nn23)C(=O)N)c(OC)c1	4697	3
982511	actual	3	8.99995656838041	enhancer	molregno	982511	COc1ccc(OC)c(c1)C2C(=C(C)Nc3nc(CCCO)nn23)C(=O)N	4697	2
606279	predicted	4.8905	2.58048353089455	inhibitor	molregno	606279	Nc1nc(nc2c1ncn2C3O[C@H](CO)[C@@H](O)[C@H]3O)C#CC4CCCCC4	67	4
447898	predicted	3.06166808333535	5.92981825638041	enhancer	molregno	447898	CS(=O)(=O)Nc1ccc(cc1)c2cc(C(=O)N[C@H]3CCCNC3)c(NC(=O)N)s2	3600	3
1385748	predicted	4.039050401777	5.02016099240455	enhancer	molregno	1385748	Nc1nc(nc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C#CC4(O)CCCCC4	67	4
1294536	predicted	3.09515409961904	5.04486578420592	enhancer	molregno	1294536	CCOC(=O)\C=C(/N1C(=O)N(C=C(C)C1=O)C2CC(N=[N+]=[N-])C(CO)O2)\C(=O)OCC	612	2
1058061	predicted	3.23306048336497	5.13204428998238	enhancer	molregno	1058061	CCCCc1ccc(cc1)c2[nH]nnc2c3nc(nn3COCCO)C(=O)N	1240	2
641756	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	641756	NC(=N)NC[C@@H]1NC(=O)N(CC(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)C1=O	1542	4
184328	predicted	4.9346329415718	2.73170452941927	inhibitor	molregno	184328	C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4	2059	3
184634	predicted	4.9346329415718	2.73170452941927	inhibitor	molregno	184634	C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4	2059	3
220810	predicted	4.9346329415718	2.6587463405292	inhibitor	molregno	220810	CC(C(=O)OC12CC3CC(CC(C3)C1)C2)c4cccnc4	1271	3
184340	predicted	4.9346329415718	2.6587463405292	inhibitor	molregno	184340	C[C@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c4cccnc4	2059	3
184339	predicted	4.9346329415718	2.6587463405292	inhibitor	molregno	184339	C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)c4cccnc4	2059	3
77353	predicted	4.36508404166767	3.46518159699111	inhibitor	molregno	77353	CC1=CC(=C)C(Cc2ccc(c(C)c2)[N+](=O)[O-])C(C)(C)C1	923	4
726140	actual	3	5.34748739690298	enhancer	molregno	726140	COc1cc(CCC(C)NCc2ccccc2)ccc1O	6989	4
1594815	predicted	4.9346329415718	2.6587463405292	inhibitor	molregno	1594815	CC1(OC(=O)Cc2cccnc2)C3CC4CC(CC1C4)C3	1254	3
963311	predicted	5.233	2.28589122914533	inhibitor	molregno	963311	COc1ccc(CNc2cc(C)ccc2C)c(OC)c1OC	5018	6
954376	actual	5.039	2.00043451177402	inhibitor	molregno	954376	COc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC	1766	31
283395	predicted	3.25229702013841	5.06482099184	enhancer	molregno	283395	CC1=C(CCC2CCCCC2)C(=O)Oc3cc(OS(=O)(=O)N)ccc13	1440	2
79426	predicted	4.97570153684087	2.56199396716586	inhibitor	molregno	79426	OP(=O)(O)C(CC1CCCCC1)c2cccc3ccccc23	1400	2
275787	predicted	5.17725	3.15772832317323	inhibitor	molregno	275787	CC(C)[C@H]1Cn2c(O)nc3cc(Cl)cc(CN1CC=C(C)C)c23	1224	2
1009868	actual	3	5.0871501757189	enhancer	molregno	1009868	COc1ccc(NC(=S)N(CCN(C)C)C(C)c2occc2)cc1Cl	5191	8
2091402	predicted	3.25724535309478	5.9303985118955	enhancer	molregno	2091402	Cl.CCCCOc1ccc(CCNc2nc(N)c(nc2Cl)C(=O)N=C(N)N)cc1	11638	2
352579	predicted	3.78705542802352	5.26424661267784	enhancer	molregno	352579	COc1ccc(CCCCC\N=C(/N)\NC(=O)c2nc(Cl)c(N)nc2N)cc1	2697	2
1494733	predicted	4.63	3.19481725528676	inhibitor	molregno	1494733	COCCN(C(=O)CCl)C(=C1CCCCC1)c2ccccc2	9019	5
992869	actual	3	5.23113882538659	enhancer	molregno	992869	COc1ccc(OC)c2c(C)cc(nc12)N3CCCCCC3	6811	13
1785705	predicted	4.28875	3.94763406437446	inhibitor	molregno	1785705	COc1ccc(cc1OC2CCCC2)C3(CCNCC3)C#N	9948	2
784388	predicted	4.5696447368421	2.84687247532564	inhibitor	molregno	784388	CC1CCN(Cc2c(C)c(C)sc2NC(=O)c3occc3)CC1	5709	9
1526242	predicted	4.39115647598265	3.30580493762328	inhibitor	molregno	1526242	CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1	9117	2
425739	predicted	4.50789269934439	2.96659943056336	inhibitor	molregno	425739	CCS(=O)(=O)c1ccc2c(c1)nc(C3CC3)n2CC4CCOCC4	2111	2
828667	actual	3	8.99995656838041	enhancer	molregno	828667	CCC(=O)N1C(CSC1c2ccc(OC)cc2)C(=O)N3CCCC3	6060	6
490690	predicted	3.01749004353713	5.22954414498124	enhancer	molregno	490690	CN1CCN(CC(O)COc2ccc3OC(=O)C=C(C)c3c2)CC1	3648	2
1032850	actual	3	8.99995656838041	enhancer	molregno	1032850	COc1ccc(OC)c2nc(O)c(CCNC(=O)C(C)(C)C)cc12	6440	5
78213	predicted	4.28834853548194	2.89212108246735	inhibitor	molregno	78213	CC(C)C[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O	1537	3
1285929	predicted	3.02300066962833	6.01344848883689	enhancer	molregno	1285929	COC(=O)c1sc2\C(=N\C(C)(C)C)\S\C(=N/C(C)(C)C)\c2c1C(=O)OC	8161	2
942930	predicted	3.05690977545327	5.14475805442149	enhancer	molregno	942930	CCC(C)N(C1CCS(=O)(=O)C1)C(=O)COC(=O)CSc2ccc(cc2)[N+](=O)[O-]	7216	3
769749	actual	3	5.01737409606942	enhancer	molregno	769749	CC1CCN(CC1)c2cc(C)nc(NCc3ccccc3)n2	4950	15
1103034	actual	5.596	2.00043451177402	inhibitor	molregno	1103034	Cc1ccc(NC2CCCN(C2)C(=O)Cc3nonc3C)cc1C	5727	5
30874	predicted	4.74199515792396	3.4016398723771	inhibitor	molregno	30874	COc1ccccc1N2CCN(CCNC(=O)c3ccc[nH]3)CC2	1110	3
1000929	predicted	5.556	2.00043451177402	inhibitor	molregno	1000929	COc1ccc(NC2CCCN(C2)C(=O)CCn3cccn3)cc1	5727	3
882743	actual	5.659	2.00043451177402	inhibitor	molregno	882743	COc1ccc(NC2CCCN(C2)C(=O)CCc3cn[nH]c3)cc1	5727	3
958761	predicted	4.38410334392053	3.15295212707896	inhibitor	molregno	958761	CCOc1cc(CN2CCN(CC2)c3ncccn3)ccc1OC	6823	6
1357283	predicted	3	5.18096109255854	enhancer	molregno	1357283	CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N	8601	2
1092478	predicted	3.06804327924061	5.2810210585176	enhancer	molregno	1092478	COC(=O)CNC(=O)CN1C=Nc2sc(C)c(c2C1=O)S(=O)(=O)N3CCC(C)CC3	7408	3
922925	actual	6.968	2.00043451177402	inhibitor	molregno	922925	CCCCN(CCCNc1[nH]cnc2ncnc12)c3ccccc3	4844	18
549200	predicted	4.68296185119518	3.44187667907012	inhibitor	molregno	549200	Cl.Cl.CCN(C)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc12	2509	3
1581021	predicted	3.33303566118432	5.4953707137228	enhancer	molregno	1581021	Cc1ccc(cc1)S(=O)(=O)N=[N+]([O-])c2c(N)nc(N)nc2OCC3CCCCC3	9333	3
250868	predicted	4.8630594734352	3.61688070452555	inhibitor	molregno	250868	O[C@@H]1[C@@H](CO\C(=N\C2CC2)\S)OC([C@@H]1O)n3cnc4c(NC5CCOC5)ncnc34	67	2
913795	predicted	3.02388166598575	5.30602209809443	enhancer	molregno	913795	C[N+]1(C)[C@@H]2CC(C[C@H]1[C@H]3O[C@@H]23)OC(=O)[C@@H](CO)c4ccccc4.[O-][N+](=O)[O-]	1008	2
1819402	predicted	4.36923008707426	3.35131607521975	inhibitor	molregno	1819402	CC(=CCC\C(=C\COC(=O)c1ccc(C)cc1)\C)C	9847	3
1819416	predicted	4.36923008707426	3.35131607521975	inhibitor	molregno	1819416	CC(=CCC\C(=C/COC(=O)c1ccc(C)cc1)\C)C	9847	3
1819403	predicted	4.36923008707426	3.35131607521975	inhibitor	molregno	1819403	CC(=CCC\C(=C\COC(=O)c1cccc(C)c1)\C)C	9847	2
1788935	predicted	4.37258444938055	3.0158935188287	inhibitor	molregno	1788935	CCc1cc2C3=C(CC[C@@H](C)C3)C(C)(C)Oc2cc1O	9752	3
913756	actual	3	8.99995656838041	enhancer	molregno	913756	CC(C)(C)SCCSC1=CC(=O)CC(C1)c2ccccc2	5816	9
145963	predicted	4.38715739610867	3.04770023114175	inhibitor	molregno	145963	CCC#Cc1ccc(cc1)C2SCC(CS2)C(C)(C)C	118	17
2047652	predicted	3.14393477740234	5.06907942863671	enhancer	molregno	2047652	NCCCCNC(=O)[C@@H]1[C@H]2CC[C@@H]([C@H]1C(=O)Nc3ncc(Br)s3)C24CC4	11320	3
1089072	actual	5.278	2.00043451177402	inhibitor	molregno	1089072	CC1(CCC(=O)N2CCCC(C2)Nc3ccc(F)cc3)CC1	6357	4
931867	actual	4.657	2.00043451177402	inhibitor	molregno	931867	COc1ccc(OC)c2c(C)cc(nc12)N3CCCN(C)CC3	627	9
1081851	actual	5.533	2.00043451177402	inhibitor	molregno	1081851	CC(NS(=O)(=O)C)C(N1CCN(CC1)c2ccccc2)c3cccs3	5854	2
943093	predicted	5.68	2.00043451177402	inhibitor	molregno	943093	CCN1C(=O)CC(N2CCC(CC2)Nc3ccc(OC)cc3)C1=O	4855	4
903304	predicted	3.00974810294798	6.48241367635186	enhancer	molregno	903304	CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N3CCCC(C)C3	5370	9
1091028	actual	3	8.99995656838041	enhancer	molregno	1091028	CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N3CCC(C)CC3	5370	3
956842	predicted	5.991	2.00043451177402	inhibitor	molregno	956842	Cc1ccc(cc1)S(=O)(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3	6655	5
815190	actual	3	5.15806815492241	enhancer	molregno	815190	CCCN(C1CCS(=O)(=O)C1)C(=O)CSc2nc3ccccc3n2CC	6796	4
1103984	predicted	4.798875	4.1304341429928	inhibitor	molregno	1103984	CCOC(=O)N1CCN(CC(O)c2c[nH]c3ccc(OC)cc23)CC1	7412	3
869178	actual	5.331	2.00043451177402	inhibitor	molregno	869178	COc1ccc(cc1)N2CCN(CC2)C(CNS(=O)(=O)C)c3occc3	4948	6
1798607	predicted	3	4.98067492414233	enhancer	molregno	1798607	CN(C)c1cccc2c(cccc12)S(=O)(=O)NC[C@H]3N[C@H](CO)[C@H](O)[C@@H]3O	909	2
28534	predicted	4.28875	3.59576865280872	inhibitor	molregno	28534	CC(C)c1ccc(cc1)C(N2CCNCC2)c3sncc3C	1044	2
28269	predicted	4.28875	3.59770933712208	inhibitor	molregno	28269	CC(C)c1ccc(cc1)C(N2CCNCC2)c3cc(C)ns3	1044	2
28361	predicted	3.16714081710524	5.05392449457062	enhancer	molregno	28361	CN1CCN(CC1)C(c2cc(C)ns2)c3ccc(C)cc3C	1044	2
1161356	predicted	4.8885	2.3571333678531	inhibitor	molregno	1161356	CC(C)n1cnc2c(NC34CC5CC(CC(C5)C3)C4)ncnc12	7553	2
1161811	predicted	4.33996968632008	3.02817580724751	inhibitor	molregno	1161811	CC(C)(C)c1onc(NC(=O)N2CCCN(CC2)c3ccccn3)c1	7556	2
89837	predicted	3.04026773897277	5.05440170429407	enhancer	molregno	89837	CCN1CC(CO)Cc2cc(Cc3cnc(N)nc3N)cc(OC)c12	699	8
851605	actual	3	5.30756086282294	enhancer	molregno	851605	Cc1cc(C)cc(NC(=O)CSc2nnc(CN3CCOCC3)n2C)c1	6922	4
1017182	predicted	3.14049063296084	6.15459706129799	enhancer	molregno	1017182	CN(C)CCN1C(=O)N=C(SCC(=O)Nc2nc(C)cs2)C3=C1CCCC3	6634	4
979078	actual	3	8.99995656838041	enhancer	molregno	979078	CN(C)CCCN1C(=O)N=C(SCC(=O)Nc2nc(C)cs2)C3=C1CCC3	6634	2
1580110	predicted	3	5.40350476249274	enhancer	molregno	1580110	CCNC(=O)N1CCC(CC1)c2cc(C)nn2c3ccc(cc3)S(=O)(=O)N	9330	2
1633377	predicted	3.05484959999419	6.30287726406535	enhancer	molregno	1633377	OC[C@H]1O[C@@H](Cn2cnc3c(NC4CC5CC4CC5O)ncnc23)[C@H](O)[C@@H]1O	67	2
1632929	predicted	3.05149429630902	5.56920929782521	enhancer	molregno	1632929	CC(=O)OCOP1(=O)OC[C@@H]2O[C@H]([C@H](O)[C@@H]2O1)n3c(nc4c(N)ncnc34)N5CCCCC5	541	4
221451	predicted	4.9346329415718	3.08169949319662	inhibitor	molregno	221451	CC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c3cccnc3	1254	3
171076	predicted	4.50540934205271	3.40694027644035	inhibitor	molregno	171076	CCN(CC)CC#CCCC(=O)C(C)(O)c1ccccc1	1359	2
190478	predicted	4.42711411907377	2.40527307340261	inhibitor	molregno	190478	CCCC[C@H](NC(=O)OC1(Cc2ccccc2)CCC1)C=O	2159	4
1122894	predicted	4.98675	2.37291326394387	inhibitor	molregno	1122894	CC(CS)C(=O)N(CC(=O)O)C1CCCCC1c2ccccc2.C3CCC(CC3)NC4CCCCC4	1585	2
1122891	predicted	4.98675	2.37291326394387	inhibitor	molregno	1122891	CC(CS)C(=O)N(CC(=O)O)C1CCC(CC1)c2ccccc2.C3CCC(CC3)NC4CCCCC4	1585	2
847914	actual	3	5.36797678529459	enhancer	molregno	847914	CCCS(=O)(=O)c1c(C(=O)OC)n2ccc(CC)cc2c1S(=O)(=O)CCC	5081	12
1220874	predicted	4.2995044763679	3.66983290750535	inhibitor	molregno	1220874	CN(CC(=O)NCC1CCCCC1)CC(=O)Nc2ccccc2Br	7754	2
541189	predicted	3.15518974667504	5.66706631654056	enhancer	molregno	541189	CC1(C)NC(=NC(=N)N1OCc2cc(Cl)c(Cl)cc2CON3C(=N)N=C(N)NC3(C)C)N	3939	3
521644	predicted	4.36025	2.44232000110172	inhibitor	molregno	521644	Fc1cc(Cl)ccc1CN2CCC(CC2)NC3CCCCC3	3568	2
919466	predicted	4.30327107749133	2.82406048519635	inhibitor	molregno	919466	Cl.CN(C1CCN(C)CC1)C(=O)c2ccc(Cl)c(c2)S(=O)(=O)N3CCOCC3	6665	3
777496	actual	5.071	2.00043451177402	inhibitor	molregno	777496	CCn1c(CNc2ccc(Cl)cc2)nnc1SCCN3CCCCC3	5691	4
916435	predicted	4.49676639199238	2.80559501668758	inhibitor	molregno	916435	CCN1CCN(CC(=O)Nc2cc(ccc2OCCOC)C(F)(F)F)CC1.OC(=O)C(=O)O	5486	10
378116	predicted	3	5.88602110925687	enhancer	molregno	378116	NC(=N)NCCC[C@H](NS(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)N2CCCCC2	525	2
1091911	predicted	4.33425	3.31172685484302	inhibitor	molregno	1091911	Fc1cccc(NC2CCCN(C2)C(=O)CCN3CCCCO3)c1	6357	2
760882	predicted	4.34568937264017	3.61425886391787	inhibitor	molregno	760882	Fc1ccc(NC2CCCN(C2)C(=O)CCN3CCCCO3)cc1	6357	3
378963	predicted	3.19203220840134	5.69985896457507	enhancer	molregno	378963	[Br-].[Br-].C(CCCC[n+]1ccccc1)CCC[n+]2ccccc2	1401	3
171235	predicted	4.15463286368815	5.34225040922016	enhancer	molregno	171235	[I-].[I-].C(CCCC[n+]1ccccc1)CCC[n+]2ccccc2	1401	3
84764	predicted	3.30362948560022	5.34225040922016	enhancer	molregno	84764	[I-].[I-].Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1	1401	2
70579	predicted	5.13631616237	3.30844626676047	inhibitor	molregno	70579	CN1CCC[C@@H]1Cc2c[nH]c3ccc(cc23)C(C)(C)C	2107	4
809721	actual	6.366	2.00043451177402	inhibitor	molregno	809721	CCN(CC)c1ccc(NC(=O)C2CC3CCC2C3)cc1	5890	18
437287	predicted	4.34958377975222	3.73963607642858	inhibitor	molregno	437287	CCCCN1C(=O)NC(=C1c2ccc(CCCC)cc2)C	3204	2
729983	predicted	5.02878787452803	3.38019121505202	inhibitor	molregno	729983	O=C(CN1CCOc2ccccc12)NC3CCCCCCC3	6093	3
1094717	actual	3	5.78837041556533	enhancer	molregno	1094717	CSc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NCC3CCCO3	7394	2
1736997	predicted	3.00855638769661	5.15405058986164	enhancer	molregno	1736997	Cc1nnc(C)n1c2ccc(OCCCN3CCCCC3)cc2	9646	4
983381	actual	3	5.43195909596147	enhancer	molregno	983381	Cc1nc2ccc(cc2s1)S(=O)(=O)NCC(=O)NCCN3CCCCCC3	6315	10
13145	predicted	3.00164290497345	5.04040627357841	enhancer	molregno	13145	C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCC2CC2	140	2
996822	actual	3	5	enhancer	molregno	996822	COc1ccc(NC(=O)CN2CCN(CC2)C(=O)N3CCOCC3)cc1	6850	3
130969	predicted	4.36153708141199	2.99473918853362	inhibitor	molregno	130969	CCc1nc(N)nc(N)c1c2ccc(NC3CCCCC3)c(N)c2	1148	2
290477	predicted	3.05212761753427	5.50801145322564	enhancer	molregno	290477	NC(=N)NCCCCC1CC(=NO1)C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O	737	4
104026	predicted	3.02444108137013	5.5223811490186	enhancer	molregno	104026	[Br-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3	1008	7
1418094	predicted	3.02346699116856	5.52126963880761	enhancer	drug	ATROPINE METHYL BROMIDE	[Br-].C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3	1008	2
453513	predicted	3.03479977687071	5.32035997189726	enhancer	drug	METHYLATROPINE NITRATE	C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.[O-][N+](=O)[O-]	1008	7
939198	predicted	3.02587257567923	5.32405896605417	enhancer	molregno	939198	C[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3.[O-][N+](=O)[O-]	1008	2
1153645	predicted	3.04232618710361	5.44452455389352	enhancer	molregno	1153645	C[N+]1(C)[C@H]2CCC1C[C@@H](C2)OC(=O)C(CO)c3ccccc3.[O-][N+](=O)[O-]	1008	2
671127	predicted	3.15107526975295	5.07588074514273	enhancer	molregno	671127	C[N+]1(C)[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3	1008	2
1097594	predicted	3.04836683054953	5.6279606249676	enhancer	molregno	1097594	O=C(OCCSCCOC(=O)C1CCC=CC1)C2CCC=CC2	7254	2
1073186	predicted	4.33425	2.93813644795735	inhibitor	molregno	1073186	CN([C@@H]1CC[C@H](CC1)[C@H](N)Cc2cc(F)ccc2F)C(=O)CCN	7172	3
948367	actual	5.299	2.00043451177402	inhibitor	molregno	948367	COc1ccc(cc1)N2CCN(CC2)C(=O)NC3CCCCC3	6047	4
95675	predicted	3.19359049265265	5.23850293080224	enhancer	molregno	95675	CCCCNC(=O)[C@@H]1Cc2ccccc2N1C(=O)CC(N)CC	2010	2
1534316	predicted	3.06265555194397	5.20679407310059	enhancer	molregno	1534316	CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)NC(=S)N2CCCCC2C	9182	2
1110550	actual	3	5.34748739690298	enhancer	molregno	1110550	COc1cc2CCN(CC(=O)NC(=O)NC(C)(C)C)Cc2cc1OC	7383	2
2052076	predicted	4.3606374516395	2.95352952527713	inhibitor	molregno	2052076	COc1ccc2[nH]nc(C(=O)NCC3CCN(CCNS(=O)(=O)C)CC3)c2c1	3872	2
1746705	predicted	3	5.34238474809829	enhancer	molregno	1746705	Cl.CC(C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@H](N(C1)S(=O)(=O)c2ccccc2)C(=O)NO	2808	2
1223421	predicted	3.08966614561251	5.46242643918354	enhancer	molregno	1223421	CN(C)CCCN=C(S)N1CCC(CC1)c2nc3ccccc3[nH]2	7840	2
618859	predicted	3.05149429630902	5.34877552967407	enhancer	molregno	618859	Cc1nc(NC(=O)CN2CCC(CC2)N(N)CC(=O)N3CSC[C@H]3C#N)sc1C.OC(=O)C(F)(F)F	4296	2
736779	actual	3	5.01737409606942	enhancer	molregno	736779	CCOC(=O)C1CCCN(CCC(C)c2ccccc2)C1	149	7
2041491	predicted	4.56246245607028	3.63132424116974	inhibitor	molregno	2041491	CCOc1ccc(\C=C\C(=O)N[C@@H](COC)CC(C)C)cc1	11301	3
712948	predicted	4.37403976474006	3.01435296015389	inhibitor	molregno	712948	O[C@@H]1COC([C@H](O)[C@@H]1O)N(O)CCCc2ccc(cc2)N(CCCl)CCCl	4610	9
676025	predicted	3.06166808333535	5.42447429085866	enhancer	molregno	676025	CC1CCN(CCCOCCCOc2ccc(Cl)cc2)CC1.OC(=O)C(=O)O	3581	2
1205027	predicted	3.32319449685162	5.09243985870961	enhancer	molregno	1205027	Cl.CCOc1ccc(cc1)C(=O)NC2CC(C)(C)NC(C)(C)C2	7771	3
841834	predicted	4.31129389552245	2.87940713119025	inhibitor	molregno	841834	CCCn1c(SCC(=O)N2CCN(CC)CC2)nc3N(C)C(=O)N(C)C(=O)c13	362	3
474427	predicted	3.0853646631799	6.03690396192268	enhancer	molregno	474427	NC(=O)c1onc(CCCCCCCCCCCCc2noc(n2)C(=O)N)n1	3656	2
710506	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	710506	NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O	4587	3
2074642	predicted	5.6685	2.9759812584334	inhibitor	molregno	2074642	CC(C)CCC[C@](C)(CCc1ccc(O)cc1)C=C	11458	6
357068	predicted	4.43373500216801	2.67486884957232	inhibitor	molregno	357068	CCCCCCCCCCCC(=O)c1ccc(O)cc1	2738	2
1488499	predicted	4.33425	3.16263255852034	inhibitor	molregno	1488499	CCCCOc1cccc(CC=C)c1OCCC(C)C	8981	2
328834	predicted	3.08633531666949	5.27337986275278	enhancer	molregno	328834	CCCC1(C\C=C(\C)/CCC=C(C)C)C(=O)SC(C)C1=O	2544	6
230319	predicted	3.34060747878462	5.15267594161479	enhancer	molregno	230319	CCOP(=O)(OCC)C(CC(=O)C(=O)c1ccccc1)P(=O)(OCC)OCC	252	2
1174687	predicted	4.44697356362687	3.56591047047745	inhibitor	molregno	1174687	CC(Br)C(=O)N1C[C@@H]2CCCN3CCC[C@H]([C@@H]1CCCC(=O)O)[C@H]23	7590	2
295086	predicted	3.09831731292563	5.37473072458781	enhancer	molregno	295086	CCCCOC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)O	1356	3
1108019	predicted	7.892	2.00043451177402	inhibitor	molregno	1108019	CCN(CCNC(=O)C1CCN(CC1)S(=O)(=O)CC)c2ccccc2	6041	3
206393	predicted	3.0853646631799	5.7174331442161	enhancer	molregno	206393	CCCCCCN1CCN(C(C1)C(=O)NO)S(=O)(=O)c2ccc(OC)cc2	32	6
528250	predicted	3.09529137344568	4.99144509126579	enhancer	molregno	528250	Br.CC(C)(C)c1ccc(OCCCON2C(=NC(=NC2(C)C)N)N)cc1	1372	3
1171534	predicted	3.36276207980522	6.45266593380174	enhancer	molregno	1171534	CC(C)C[C@H](NC(=O)[C@@H](O)CN)C(=O)NC[C@H](N)[C@@H](O)c1ccc(cc1)[N+](=O)[O-]	7598	2
317851	predicted	3	4.99950872210264	enhancer	molregno	317851	NC1N=CNc2c(CN3CC(O)C(CSC4CCCCC4)C3)c[nH]c12	2479	2
319371	predicted	3.41617751824035	5.54569687660312	enhancer	molregno	319371	CCCCNc1nc(NCCCC)nc(NCc2ccc(cc2)S(=O)(=O)N)n1	2463	4
553109	predicted	3.19684797677964	5.322882922354	enhancer	molregno	553109	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
549288	predicted	3.19684797677964	5.322882922354	enhancer	molregno	549288	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
553025	predicted	3.19684797677964	5.322882922354	enhancer	molregno	553025	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
549284	predicted	3.19684797677964	5.322882922354	enhancer	molregno	549284	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
440315	predicted	3.19684797677964	5.322882922354	enhancer	molregno	440315	NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
549287	predicted	3.19684797677964	5.322882922354	enhancer	molregno	549287	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2C[C@H](O)[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
549285	predicted	3.19684797677964	5.322882922354	enhancer	molregno	549285	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](O)[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
549286	predicted	3.19684797677964	5.322882922354	enhancer	molregno	549286	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](O)[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	5	4
553021	predicted	3.19684797677964	5.322882922354	enhancer	molregno	553021	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O	5	4
549283	predicted	3.19684797677964	5.322882922354	enhancer	molregno	549283	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@@H]2O	5	4
553030	predicted	3.19684797677964	5.322882922354	enhancer	molregno	553030	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@@H]2O	5	4
553012	predicted	3.19684797677964	5.322882922354	enhancer	molregno	553012	Cl.NC(=N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@H]2O	5	4
18717	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	18717	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O	139	2
1352329	predicted	3.02187199741996	5.02775073657582	enhancer	molregno	1352329	CCCNCc1cccc(OCCCCCC(=O)OCC)c1	8571	6
1591212	predicted	4.37785602492206	3.37284569021307	inhibitor	molregno	1591212	CCC(=O)c1ccccc1OC[C@H](O)CN(C(C)C)C(C)C	9388	2
1591244	predicted	4.37785602492206	3.37284569021307	inhibitor	molregno	1591244	CCC(=O)c1ccc(OC[C@H](O)CN(C(C)C)C(C)C)cc1	9388	2
1059952	predicted	3.19684797677964	5.63894839404538	enhancer	molregno	1059952	C\C(=N/NC(=N)N)\c1cc(NC(=O)CCCCNC(=N)N)cc(c1)\C(=N\NC(=N)N)\C	7109	2
572276	predicted	3	5.15605670402575	enhancer	molregno	572276	CCCCCCCCc1ccc(NC(=O)C(C)(N)CO)cc1	3687	2
519272	predicted	3	5.1928485564454	enhancer	molregno	519272	CCCCCCCCc1ccc(NC(=O)[C@@](C)(N)CO)cc1	3687	2
331144	predicted	3	5.00367198093664	enhancer	molregno	331144	CCCCCCCCc1ccc(NC(=O)[C@@H](N)[C@@H](C)O)cc1	2560	2
501256	predicted	4.93825	3.51552583186925	inhibitor	molregno	501256	CCC1=C(C)NC(=O)C(=C1OC2C[C@H](C)C[C@H](C)C2)N(C)C	3783	2
141821	predicted	3.05484959999419	5.05271388463127	enhancer	molregno	141821	CC1=CN(C2CC(O)C(CNP(=O)(N3CC3(C)C)N4CC4(C)C)O2)C(=O)NC1=O	612	2
748156	predicted	3.17392271367835	5.19136234719571	enhancer	molregno	748156	CCOC(=O)C1CCCN(C1)C(=O)CCCn2nnnc2CN3CCOCC3	6678	6
99121	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	99121	NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	5	3
1489506	predicted	4.33425	3.00819388545251	inhibitor	molregno	1489506	CCCOCCCOc1ccc(CC(CC)CC)cc1	8952	2
1489505	predicted	4.33425	3.45934110670499	inhibitor	molregno	1489505	CCCCOCCOc1ccc(CC(CC)CC)cc1	8952	2
1726373	predicted	4.33425	3.56030853866997	inhibitor	molregno	1726373	CC(=CCC\C(=C\CC\C(=C\CSCC(=O)C)\C)\C)C	9587	2
1059951	predicted	3.19684797677964	5.86403897324434	enhancer	molregno	1059951	C\C(=N/NC(=N)N)\c1cc(NC(=O)[C@H](N)CCCNC(=N)N)cc(c1)\C(=N\NC(=N)N)\C	7108	2
233596	predicted	4.33425	3.4743699872598	inhibitor	molregno	233596	CCCC(CCN(C(C)C)C(C)C)(C(=O)N)c1ccccn1	1319	2
570479	predicted	3	5.29696617785891	enhancer	molregno	570479	COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OC(C)(C)C	4008	2
182584	predicted	3.19684797677964	5.53042636408043	enhancer	molregno	182584	NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)O	139	2
1751021	predicted	3.10728138036931	5.2298876579133	enhancer	molregno	1751021	C[C@H](NC(=O)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)NN	1913	4
513436	predicted	4.43514615984205	3.15849336303686	inhibitor	drug	LINOLENAMIDE	CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)N	762	3
513437	predicted	4.43514615984205	3.15849336303686	inhibitor	molregno	513437	CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)N	762	3
1368893	predicted	3	5.07909703654006	enhancer	molregno	1368893	CN(C)CCCNCCCc1ccc(cc1)C(C)(C)C	8655	3
1267546	predicted	4.29989629557171	3.41773649652861	inhibitor	molregno	1267546	[I-].[I-].C[n+]1ccn(CCCCCCCCCCn2cc[n+](C)c2)c1	7962	3
274816	predicted	4.46496968632009	3.02698396370215	inhibitor	molregno	274816	CCCN(CCC)CC[C@@H]1CC[C@H](CC1)Nc2ncccn2	966	3
213332	predicted	3.09831731292563	5.34751336823477	enhancer	molregno	213332	CCCCCCCN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1356	2
173481	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173481	CC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N	5	3
378714	predicted	4.55806616237	2.94327888060628	inhibitor	molregno	378714	CC1(C)CCC[C@]2(C)[C@@H](CCCCO)[C@H]3CC[C@@H]2[C@@H]13	2895	2
493312	predicted	4.43373500216801	3.05661679623055	inhibitor	molregno	493312	CCCCCCCC\C=C\CCCCC1CCC(=O)O1	3394	2
493311	predicted	4.43373500216801	3.05661679623055	inhibitor	molregno	493311	CCCCCCCC\C=C/CCCCC1CCC(=O)O1	3394	2
493310	predicted	4.43373500216801	3.05661679623055	inhibitor	molregno	493310	CCCCCCCC\C=C/CCCC[C@@H]1CCC(=O)O1	3394	2
1726366	predicted	4.33425	2.98085423039009	inhibitor	molregno	1726366	CC(O)CSC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C	9588	2
1726349	predicted	4.33425	2.80795871271164	inhibitor	molregno	1726349	CC(=CCC\C(=C\CC\C(=C\CSCCCO)\C)\C)C	9586	2
1726381	predicted	4.872875	2.70910553190081	inhibitor	molregno	1726381	CC(=CCC\C(=C\CC\C(=C\CCSCCO)\C)\C)C	9586	2
1546099	predicted	3.19684797677964	5.26998683652572	enhancer	molregno	1546099	CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N	1913	2
98784	predicted	3.19684797677964	5.49094161490263	enhancer	molregno	98784	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O	5	3
1546887	predicted	3.19684797677964	5.26463371844557	enhancer	molregno	1546887	NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCC(=O)O)C=O	650	2
98136	predicted	4.57158156690201	3.80026874344539	inhibitor	molregno	98136	CCCCC\C=C/C\C=C/CCCCCCCC(=O)N	762	4
1481	predicted	4.57158156690201	3.47461459138181	inhibitor	molregno	1481	CCCCCCCCCCCC[C@@H]1[C@H](CC(=O)N)C1=C	1193	2
268511	predicted	3.15464147736743	5.02844682585883	enhancer	molregno	268511	CNCCCNCCSP(=O)(Oc1ccc(Cl)cc1)SCCNCCCNC	1743	3
1546884	predicted	3.19684797677964	5.34751336823477	enhancer	molregno	1546884	CC(C)(C)OC(=O)N[C@H](CCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O	624	2
16314	predicted	4.54211053682161	3.16294348584918	inhibitor	drug	OLEAMIDE	CCCCCCCC\C=C/CCCCCCCC(=O)N	762	32
1270407	predicted	3.02645369805434	5.10125391125635	enhancer	molregno	1270407	Cl.CC1(C)CCCN(CCCCN2CCCC(C)(C)C2)C1	7989	3
199097	predicted	3.16963592735159	5.0053566193703	enhancer	molregno	199097	CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC	1297	5
2135	predicted	3.11258201953293	5.02899726627426	enhancer	drug	GENTAMICIN A	CN[C@H]1[C@H](O)CO[C@H](OC2[C@H](N)CC(N)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3NO)[C@@H]2O)C1O	349	2
598020	predicted	3.19684797677964	5.4478750963306	enhancer	molregno	598020	C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N	650	2
141828	predicted	4.47068540705996	3.68171827183917	inhibitor	drug	OCTADECANOIC ACID AMIDE	CCCCCCCCCCCCCCCCCC(=O)N	762	2
710989	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	710989	NCCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	5	2
711108	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	711108	NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	5	2
709041	predicted	3.39369595355928	5.32969386653847	enhancer	molregno	709041	N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	5	2
711051	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	711051	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	5	2
257890	predicted	3.19684797677964	5.1591965086865	enhancer	molregno	257890	NC(CCCN=C(N)N)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O	1153	3
283532	predicted	3.02300066962833	5.49618412061985	enhancer	molregno	283532	CCCCCCCCCCCCCCC(COS(=O)(=O)C)OS(=O)(=O)C	1781	7
321438	predicted	4.39626337359229	2.25141708518113	inhibitor	molregno	321438	OC(=O)Cn1cc(C(=O)c2nc3c(F)c(F)cc(F)c3s2)c4ccccc14	2498	2
165123	predicted	3.46304096901999	5.1925518978119	enhancer	molregno	165123	Fc1cccc(C(=O)Nc2ccc(cc2)n3nc(cc3C(F)(F)F)C(F)(F)F)c1F	632	3
165124	predicted	3.52936430379866	5.1925518978119	enhancer	molregno	165124	Fc1ccc(F)c(c1)C(=O)Nc2ccc(cc2)n3nc(cc3C(F)(F)F)C(F)(F)F	632	3
306699	predicted	3.32916498983707	5.15033526716694	enhancer	molregno	306699	Oc1ccnc2C(=O)c3c(ccnc3C(=O)c12)c4ccccc4[N+](=O)[O-]	2397	3
2030943	predicted	5.16887044055193	2.9374909495808	inhibitor	molregno	2030943	OC(=O)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Oc3ccc(F)cc3F)cn1	426	2
2033860	predicted	4.74254701111375	2.77868386202542	inhibitor	molregno	2033860	OC(=O)c1ccc2c(c1)nc(Nc3cc(F)cc(c3)C#N)c4ccsc24	11134	2
485487	predicted	4.52169644728731	2.59981088599853	inhibitor	molregno	485487	Oc1ccc2[nH]c3c4[nH]c5ccncc5c4c6C(=O)NC(=O)c6c3c2c1	2728	2
485464	predicted	4.52169644728731	2.08409536957639	inhibitor	molregno	485464	Oc1ccc2c(c1)[nH]c3c4[nH]c5ccncc5c4c6C(=O)NC(=O)c6c23	2728	3
74479	predicted	5.66436390959657	2.74459622397468	inhibitor	molregno	74479	OC(=O)c1ccc(cc1)c2ccc([nH]2)c3oc4c(Cl)ccc(Cl)c4c3	136	4
1958091	predicted	3.19332747081399	5.35556953453442	enhancer	molregno	1958091	Oc1cc(cc(O)c1c2cc(Cl)cc(Cl)c2)C(=O)c3ccc(Cl)cc3	3287	3
513657	predicted	4.8145	3.13508299901011	inhibitor	molregno	513657	Clc1ccccc1c2nc(cc3c4ccccc4[nH]c23)C5=NNC(=S)O5	3631	7
2033849	predicted	4.44870961034197	3.54948003271152	inhibitor	molregno	2033849	OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C(F)(F)F)c4ccsc24	11134	2
283002	predicted	3	5.49228016175041	enhancer	molregno	283002	CCOC(=O)N(N=Nc1cc(ccc1C#N)C(F)(F)F)c2cc(ccc2C#N)C(F)(F)F	1551	2
336305	predicted	4.42862815077426	2.2984175135099	inhibitor	molregno	336305	Nc1nc(Sc2ccc(O)cc2)c(C#N)c(c3ccc(O)c(F)c3)c1C#N	2593	2
2033825	predicted	5.3525	3.17273582050109	inhibitor	molregno	2033825	OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#N)c4ccsc24	11134	2
1290560	predicted	4.34738549199422	2.83848151398969	inhibitor	molregno	1290560	[Cl-].Oc1ccc(cc1O)c2csc3S\C(=C/c4ccc5OCOc5c4)\C(=O)[n+]23	6443	8
1163479	predicted	3	5.10701751506366	enhancer	molregno	1163479	Nc1ncc(c2ccc(cc2)C(F)(F)F)c(n1)c3c[nH]c4c(Br)cccc34	7538	12
80943	predicted	3	5.6928806855132	enhancer	molregno	80943	Cn1cc(C2=C(C(=O)NC2=O)c3cc(Cl)cc(Cl)c3)c4ccccc14	2248	2
1843965	predicted	3.22980359556007	5.52922752408564	enhancer	molregno	1843965	Clc1ccc(cc1)n2ncc3c2NC(=O)CC34C(=O)Nc5ccc(Cl)cc45	10014	3
1779567	predicted	4.48956673514982	3.1731406865559	inhibitor	molregno	1779567	Clc1ccc(cc1)N2C(=S)NC(=O)\C(=C\c3cc4ccccc4[nH]3)\C2=O	4749	5
2081225	predicted	4.28960602492205	3.31783227048551	inhibitor	molregno	2081225	OC(=O)c1ccc(Nc2ncnc3scc(c4ccc(Cl)cc4)c23)cc1	3952	4
1138919	predicted	4.44205056291359	2.82406048519635	inhibitor	molregno	1138919	COc1ccc(\C=C\C2=C(C#N)C(=O)Oc3ccc(Cl)cc23)cc1	4891	2
373272	predicted	4.47810982084294	3.02697697492521	inhibitor	molregno	373272	Oc1ccc(c(O)c1)c2nn(c3cc(F)ccc3F)c4cc(O)ccc24	2849	2
1286769	predicted	5.52107068328137	2.64565007825546	inhibitor	molregno	1286769	OC(=O)c1ccc(Nc2nc3cc(ccc3n4cccc24)C(F)(F)F)cc1	8377	2
1481477	predicted	5.30964550488323	2.92552010231025	inhibitor	molregno	1481477	COc1cccc(c1)c2c(F)c(F)c(Nc3ncccc3C(=O)O)c(F)c2F	8226	2
327329	predicted	4.63381766251209	2.57816859108107	inhibitor	molregno	327329	OC(=O)C1=C(COC1)C(=O)Nc2c(F)cc(cc2F)c3cccc(OC(F)(F)F)c3	190	2
553261	predicted	4.32519431314425	3.70688095623114	inhibitor	molregno	553261	Cl.Nc1c2C=C(C(=O)O)C(=O)Nc2sc1C(=O)c3ccc4ccccc4c3	3102	2
549924	predicted	4.32519431314425	3.70688095623114	inhibitor	molregno	549924	Cl.Nc1c2C=C(C(=O)O)C(=O)Nc2sc1C(=O)c3cccc4ccccc34	3102	2
387815	predicted	3.83848610758375	5.28111828844092	enhancer	molregno	387815	Cc1ccc2[nH]c3c4c(OS(=O)(=O)O)ccc(O)c4c5C(=O)NC(=O)c5c3c2c1	2728	5
977039	predicted	4.41467677308858	3.08160595546399	inhibitor	molregno	977039	OC(=O)c1cc(Oc2ccc(cc2)[N+](=O)[O-])cc(Oc3ccc(cc3)[N+](=O)[O-])c1	6903	5
645301	predicted	3.05513361109106	5.35619186581725	enhancer	molregno	645301	OC1=Cc2cccc3ccc(c4ccccc4)c(C1=O)c23	4410	2
2095583	predicted	4.846125	3.78546737812344	inhibitor	molregno	2095583	O=C1C2=C(C3Oc4ccccc4C3CO2)C(=O)c5ccccc15	11685	2
858634	actual	5.802	2.00043451177402	inhibitor	molregno	858634	OC(=O)CN1C(=S)S\C(=C\c2cc(Br)ccc2OCc3ccc(Cl)cc3)\C1=O	2396	30
1028603	predicted	5.4016146631799	2.1735912372097	inhibitor	molregno	1028603	OC(=O)CN1C(=S)S\C(=C\c2cc(Br)ccc2OCc3ccc(F)cc3)\C1=O	2396	21
82542	predicted	3.21939839997677	5.0402515569114	enhancer	molregno	82542	Cn1cc(C2=C(C(=O)NC2=O)c3cccc(Br)c3)c4ccccc14	2248	2
374539	predicted	4.33834071986452	3.34564773604375	inhibitor	molregno	374539	Brc1ccc(cc1)[C@@H](C2=COc3ccccc3C2=O)n4ccnc4	2858	3
494460	predicted	4.34120056302456	3.34564773604375	inhibitor	molregno	494460	Brc1ccc(cc1)[C@H](C2=COc3ccccc3C2=O)n4ccnc4	2858	3
359369	predicted	3.72755470598715	5.78796881247849	enhancer	molregno	359369	OC(=O)COc1c(Br)c(sc1C(=O)O)c2ccc(NC(=O)c3cccnc3)cc2	2747	4
598200	predicted	4.30565957216924	3.29396091026842	inhibitor	molregno	598200	C\C(=N/NC1=Nc2ccccc2NC1=O)\C3=Cc4cc(Br)ccc4OC3=O	4248	3
855297	actual	3	4.98262590393058	enhancer	molregno	855297	[O-][N+](=O)c1oc(cc1)C2Nc3ccccc3C(=O)N2NC(=O)c4ccc(Br)cc4	5534	12
1843959	predicted	3.88850048154251	5.16406542340384	enhancer	molregno	1843959	Clc1ccc(Cn2ncc3c2NC(=O)CC34C(=O)Nc5ccc(Cl)cc45)nc1	10014	3
1843961	predicted	3.88850048154251	5.16406542340384	enhancer	molregno	1843961	Clc1ccc(Cn2ncc3c2NC(=O)C[C@@]34C(=O)Nc5ccc(Cl)cc45)nc1	10014	3
728976	predicted	4.43366491213078	2.03369817889408	inhibitor	molregno	728976	OC(=O)CN1C(=S)S\C(=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)\C1=O	2396	26
911843	predicted	5.3138646631799	2.03939448759552	inhibitor	molregno	911843	OC(=O)CN1C(=S)S\C(=C\c2ccccc2OCc3ccc(Cl)cc3Cl)\C1=O	2396	28
648478	predicted	5.846	2.32777686382339	inhibitor	molregno	648478	OC(=O)c1ccccc1Oc2ccc(Cl)cc2NS(=O)(=O)c3cccc(Cl)c3	2916	2
648444	predicted	5.846	2.2186627464736	inhibitor	molregno	648444	OC(=O)c1ccccc1Oc2ccc(Cl)cc2NS(=O)(=O)c3ccc(Cl)cc3	2916	2
648446	predicted	6.34425	2.25141708518113	inhibitor	molregno	648446	OC(=O)c1ccccc1Oc2c(Cl)cccc2NS(=O)(=O)c3ccc(Cl)cc3	2916	2
81140	predicted	3.06166808333535	5.52618476088666	enhancer	molregno	81140	Cn1cc(C2=C(C(=O)NC2=O)c3ccccc3Cl)c4ccccc14	2248	4
81009	predicted	3	5.31419768180851	enhancer	molregno	81009	Cn1cc(C2=C(C(=O)NC2=O)c3cccc(Cl)c3)c4ccccc14	2248	2
2033705	predicted	5.16125	3.8678910815051	inhibitor	molregno	2033705	COc1ccc(Nc2nc3cc(ccc3c4sccc24)C(=O)O)cc1Cl	11134	2
2037276	predicted	4.46693369300393	2.00043451177402	inhibitor	molregno	2037276	Nc1cc2c(Nc3cccc(Cl)c3)nc4cc(ccc4c2cn1)C(=O)O	3244	2
320812	predicted	4.29532571124214	2.92753717337686	inhibitor	molregno	320812	OC(=O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c4ccccc14	2498	3
1481494	predicted	5.19656714551855	2.11609949686531	inhibitor	molregno	1481494	COc1cccc(c1F)c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2	8226	2
737784	actual	3	5.14017870316504	enhancer	molregno	737784	CN1N=C(C2=C(C)C(=O)c3cc(F)ccc3O2)c4ccccc4C1=O	5229	14
373251	predicted	4.55233990940713	2.7759944015181	inhibitor	molregno	373251	Oc1ccc(c(O)c1)c2nn(c3cccc(F)c3)c4cc(O)ccc24	2849	2
1588808	predicted	5.34570532420874	3.04907003463453	inhibitor	molregno	1588808	COc1ccc2c(c1)cc(C(=O)CC(=O)C(=O)O)c3c(F)cccc23	2882	2
58710	predicted	4.02375	6.19230220578707	enhancer	molregno	58710	Nc1ccc2c(Nc3c4ccccc4nc5cccc2c35)c1	2048	19
948090	actual	3	5.36797678529459	enhancer	molregno	948090	O=C(Nc1ccc2nc3ccccc3nc2c1)c4ccccc4	2046	22
1323120	predicted	5.62271968632008	2.45842258634822	inhibitor	molregno	1323120	OC(=O)c1ccc(Nc2nc3ccccc3nc2c4cccs4)cc1	5445	2
1270101	predicted	4.44131616237	3.06059109879192	inhibitor	molregno	1270101	Oc1ccc(cc1)c2[nH]c3ccccc3c2C=C4C(=O)NC(=S)NC4=O	7974	2
409172	predicted	4.38756549579337	2.49912616311007	inhibitor	molregno	409172	OC(=O)c1cc(ccc1NC(=O)c2cc(on2)SCc3ccccc3)C#N	3087	3
1682107	predicted	4.70376663791954	2.8455358954604	inhibitor	molregno	1682107	OC(=O)COc1ccc(\C=N\N2C=Nc3scc(c4cccs4)c3C2=O)cc1	6470	6
846542	actual	3	6.19497660321606	enhancer	molregno	846542	O=C1C(=C2C=CC=CN2c3cnc(NCc4ccccc4)nc13)C#N	5483	14
694432	predicted	3.62775	5.35035990823838	enhancer	molregno	694432	[O-][N+](=O)c1cccc(c1)N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24	1634	2
967006	actual	3	5.36797678529459	enhancer	molregno	967006	[O-][N+](=O)c1oc(cc1)C2Nc3ccccc3C(=O)N2NC(=O)c4ccc(cc4)[N+](=O)[O-]	5534	21
512695	predicted	5.2133459819566	2.72592163422901	inhibitor	molregno	512695	Oc1ccc(cc1)c2nc(cc3c4ccccc4[nH]c23)C5=NNC(=S)N5	3631	6
796861	predicted	3.03236470465533	5.91955424292437	enhancer	molregno	796861	CCC(=O)Nc1cc[n+](cc1)C2=Nc3ccccc3[N-]C2=C(C#N)C#N	6287	2
524450	predicted	3.09883874225783	6.29670172837414	enhancer	molregno	524450	O=C1C=C(Nc2ccccc12)c3ccc4ccccc4c3	3915	3
498125	predicted	3.79091333364871	6.42922455763987	enhancer	molregno	498125	O=C1Nc2ccccc2/C/1=C\c3cccc4ccccc34	734	4
706561	predicted	3.16584234098055	5.17803569482432	enhancer	molregno	706561	O=C1Nc2ccccc2C1=Cc3ccc4cccccc34	734	2
9546	predicted	4.93059346353494	2.18867144182935	inhibitor	molregno	9546	OC(=O)c1ccc(O)c(c1)C(=O)\C=C\c2ccc3ccccc3n2	670	3
116903	predicted	4.31	2.6741005041894	inhibitor	molregno	116903	OC(=O)c1cc(C(=O)O)c2cc(\C=C\c3ccccc3)ccc2n1	385	2
1587013	predicted	3.1145212137225	5.15670260433546	enhancer	molregno	1587013	OC(=O)c1ccc(\C=C\C(=O)C2=C(O)c3ccccc3NC2=O)cc1	9379	4
103515	predicted	3.06342694534117	5.03963313579808	enhancer	molregno	103515	OC(=O)C(=O)N(c1ccccc1C(=O)O)c2cccc3ccccc23	386	4
933481	actual	3	5.03476210625921	enhancer	molregno	933481	COc1cc(NC(=O)c2oc(Br)cc2)ccc1NC(=O)c3ccccc3Cl	5392	20
1322064	predicted	3	5.7356916076903	enhancer	molregno	1322064	Brc1ccc(cc1)C2NC3=C(CCCC3)C(C#N)(C#N)C2(C#N)C#N	8335	7
441778	predicted	3	5.13860154110229	enhancer	molregno	441778	Brc1ccc2c3C(CC(=O)Nc3ccc2c1)c4ccccc4	3220	2
2005358	predicted	4.3277255854038	3.34555736737869	inhibitor	molregno	2005358	NCCc1ccc(cc1Cl)c2c(O)cc(Cl)c3NC(=O)c4sccc4c23	11095	2
1516491	predicted	4.35324865486009	2.00043451177402	inhibitor	molregno	1516491	COc1nn2c(O)cc(nc2c1Cc3cccc(Cl)c3Cl)c4ccncc4	9088	5
367228	predicted	3	5.07917606748077	enhancer	molregno	367228	CC(O)(CSc1ccc(Cl)cc1)c2cc3cc(C#N)c(cc3[nH]2)C(F)(F)F	2806	2
397294	predicted	4.42862815077426	2.5270097934006	inhibitor	molregno	397294	Oc1cc(Cl)cc2c1NC(=NS2(=O)=O)Nc3ccccc3c4ccccc4	3010	2
2045293	predicted	3.23061491214373	5.24394491162406	enhancer	molregno	2045293	Cn1c(cc2ccccc12)c3cnc(NC(=O)c4ccccc4Cl)s3	11347	3
929611	actual	3	8.99995656838041	enhancer	molregno	929611	[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N(Cc2oc(nn2)c3ccccc3Cl)C4CC4	6073	12
2051909	predicted	3	5.12405729071113	enhancer	molregno	2051909	CCNC(=O)Nc1cn(c2ncc(Cl)cn2)c3cc(cnc13)c4cnc(nc4)C#N	11354	2
334871	predicted	4.38916808333535	3.11087544129526	inhibitor	molregno	334871	COc1ccccc1c2ccc(NC(=O)c3ccsc3C(=O)O)cc2Cl	2583	2
478392	predicted	3.1707293263598	4.99851280731252	enhancer	molregno	478392	Fc1ccc(cc1)C2(CNC(=N2)c3cccnn3)c4ccc(F)cc4	3416	2
1490094	predicted	4.44417857142857	2.63268360548004	inhibitor	molregno	1490094	Oc1[nH]nc2C=C(CC(c3cccc(c3)N(=O)=O)c12)c4ccc(F)cc4	8968	2
1784781	predicted	4.73936034538129	3.65798351092057	inhibitor	molregno	1784781	OC(=O)[C@@H](Cc1nc2cc(F)ccc2[nH]1)NC(=O)c3cc4ccccc4s3	9910	2
2007593	predicted	4.39370451870755	2.45653226566117	inhibitor	molregno	2007593	C\C(=N\N1C=C(O)NC1=O)\c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2	10914	2
1095420	predicted	3.01626422949596	4.99051559802013	enhancer	molregno	1095420	C(=Cc1nccc2ccccc12)c3c[nH]c4ccccc34	4126	10
714372	predicted	3.04870124290869	5.05020995593357	enhancer	molregno	714372	C(=C\c1nccc2ccccc12)/c3c[nH]c4ccccc34	4126	6
804381	actual	5.575	2.00043451177402	inhibitor	molregno	804381	Cl.Oc1cccc(Nc2c3ccccc3nc4ccccc24)c1	1501	21
804381	actual	5.575	2.00043451177402	inhibitor	molregno	804381	Cl.Oc1cccc(Nc2c3ccccc3nc4ccccc24)c1	1501	21
75068	predicted	3.13643540705996	5.06038854075287	enhancer	molregno	75068	Cc1ccc2c(O)cc(nc2n1)c3ccc4ccccc4c3	404	17
75067	predicted	3.13643540705996	5.06276883101344	enhancer	molregno	75067	Cc1ccc2c(O)cc(nc2n1)c3cccc4ccccc34	343	63
576501	predicted	4.33425	2.61162811142622	inhibitor	molregno	576501	N(c1ccc(cc1)c2ccccc2)c3noc4ccccc34	2733	2
75081	predicted	4.29725	3.34356681565915	inhibitor	molregno	75081	Oc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	1464	3
74906	predicted	4.2875	2.64350501979799	inhibitor	molregno	74906	Oc1cccc(Nc2c3ccccc3nc4ccccc24)c1	1501	2
2000727	predicted	4.63475	2.00043451177402	inhibitor	molregno	2000727	OC(=O)c1ccc(cc1)n2cc(Cc3ccccc3)c(c2)C#N	11167	2
425160	predicted	3.25483533352187	5.05321913632539	enhancer	drug	PTEROCELLIN B	COC1=CN2C(=CC1=O)C(=O)c3ccnc(Cc4ccccc4)c23	3277	60
2033700	predicted	4.362	2.77868386202542	inhibitor	molregno	2033700	COc1cccc(Nc2nc3cc(ccc3c4sccc24)C(=O)O)c1	11134	2
2033691	predicted	4.362	3.17273582050109	inhibitor	molregno	2033691	COc1ccccc1Nc2nc3cc(ccc3c4sccc24)C(=O)O	11134	2
1160805	predicted	4.53917485924085	3.17754496530557	inhibitor	molregno	1160805	Oc1ccc2ccccc2c1CC3=C(NC(=S)NC3=O)c4cocc4	7528	3
2000767	predicted	4.98796968632008	2.70352292158212	inhibitor	molregno	2000767	COc1cccc(c1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3	11169	2
1611020	predicted	5.2092741082574	2.81126415763665	inhibitor	molregno	1611020	Oc1ccc(c(O)c1)c2cnc3[nH]cc(c4ccc(O)c(O)c4)c3c2	4620	2
1611022	predicted	5.2092741082574	2.81126415763665	inhibitor	molregno	1611022	Oc1ccc(cc1O)c2cnc3[nH]cc(c4ccc(O)c(O)c4)c3c2	4620	3
386910	predicted	4.9515	2.62517529618822	inhibitor	molregno	386910	OC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(cc34)C(=O)O)c2c1	2936	2
469475	actual	3	5.0871501757189	enhancer	molregno	469475	CN(c1ccccc1C(=O)O)S(=O)(=O)c2ccc3NC(=O)c4cccc2c34	3513	18
280712	predicted	4.45	3.88160586988677	inhibitor	molregno	280712	Oc1cc(\C=C\2/CC\C(=C/c3cc(O)c(O)c(c3)[N+](=O)[O-])\C2=O)cc(c1O)[N+](=O)[O-]	2013	2
226601	predicted	5.32350016740708	2.73728138091425	inhibitor	molregno	226601	Nc1nc2ccc(nn2c1c3ccccc3)C(=O)c4ccccc4	273	2
1979459	predicted	4.28333548371844	2.919800028054	inhibitor	molregno	1979459	COc1cc2c(cc1O)ncc3c2c(nn3C)c4ccc(cc4)C#N	10905	2
175804	predicted	4.88470213360285	3.26313090843504	inhibitor	molregno	175804	Nc1ccc(Nc2c3ccccc3nc4cc(ccc24)[N+](=O)[O-])cc1	1606	2
1489805	predicted	5.0475	2.73032540746065	inhibitor	molregno	1489805	Oc1ccccc1\C=N/NC(=O)c2cc3c(cn2)[nH]c4ccccc34	8967	3
1618290	predicted	4.39199704414794	3.37552526835266	inhibitor	molregno	1618290	Cc1ccccc1c2ccc3N=C(NC(=O)c3c2)n4cc(cn4)C(=O)O	9480	2
1113940	predicted	4.33425	2.454096625043	inhibitor	molregno	1113940	OC1=CC(=O)N(C(=N1)SCC(=O)Nc2nc3ccccc3s2)c4ccccc4	6820	5
1826696	predicted	4.33436444189808	3.01491305660578	inhibitor	molregno	1826696	O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3ccnc4ccccc34	9565	2
1779494	predicted	3	5.46060082291424	enhancer	molregno	1779494	OC(=O)[C@@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3	9894	2
1779495	predicted	3	5.46060082291424	enhancer	molregno	1779495	OC(=O)[C@H](NC(=O)Cc1csc(n1)c2ncc(cc2O)C#N)c3ccccc3	9894	2
847607	actual	3	5.03476210625921	enhancer	molregno	847607	Cc1cccc(CSc2nc(N)c(C#N)c(c3cccs3)c2C#N)c1	4782	22
512698	predicted	6.3695	3.8268638621023	inhibitor	molregno	512698	NN1C(=S)NN=C1c2cc3c4ccccc4[nH]c3c(n2)c5ccc(O)cc5	3633	7
900388	predicted	5.02875	3.73996163794836	inhibitor	molregno	900388	O=C1N(CCC#N)c2nc(Nc3ccccc3)ncc2N=C1c4cccs4	4713	8
2033812	predicted	4.38817816907553	2.72276173216817	inhibitor	molregno	2033812	Cc1cccc(Nc2nc3cc(ccc3c4sccc24)c5nnn[nH]5)c1	11140	2
470835	predicted	3.21482068328137	6.07936222159522	enhancer	molregno	470835	COc1cc(\C=C/c2cc(O)c3ccsc3c2)cc4sccc14	3503	3
1959753	predicted	3.1100619003137	5.22215589285211	enhancer	molregno	1959753	COC(=O)\C=C\C1=C(c2ccccc2)C3(OC1=O)C=CC(=O)C=C3	10801	5
1588809	predicted	5.45185337506961	3.66027608820734	inhibitor	molregno	1588809	COc1ccc2c(c1)cc(C(=O)CC(=O)C(=O)O)c3ccccc23	2882	2
18946	predicted	4.4315	2.34068601941149	inhibitor	drug	DISCORHABDIN	Cn1cc2CCN=C3C4=C(NCCC45C=C(Br)C(=O)C(=C5)Br)C(=O)c1c23	447	5
340931	predicted	4.38346278174754	2.73098747674294	inhibitor	molregno	340931	CC(C)c1cc(Oc2c(Br)cc3nc(cc(O)c3c2Br)C(=O)O)ccc1O	2621	3
1744832	predicted	4.36353283479501	3.84473766347265	inhibitor	molregno	1744832	CC(C(=O)O)c1c(C)nc2ccc(Br)cc2c1c3ccc(Cl)cc3	9730	3
588695	actual	3	5.6886291709978	enhancer	molregno	588695	CNC1=C(N(C(=O)C)c2ccc(Br)cc2)C(=O)c3ccccc3C1=O	4131	5
736165	predicted	4.31111130662165	2.73712878413869	inhibitor	molregno	736165	OC1=C(C(C2=C(O)N3CCSC3=NC2=O)c4ccc(Br)cc4)C(=O)N5CCSC5=N1	1451	10
817638	predicted	4.85752297054289	2.27270960473028	inhibitor	molregno	817638	COc1ccc(Cc2nnc(N=Nc3c(O)[nH]c4ccc(Br)cc34)nc2O)cc1	6335	7
1198622	predicted	3.3299414629773	6.44322214930254	enhancer	molregno	1198622	O\N=C(/NCc1ccccc1)\c2ccc(Oc3cc(Cl)ccc3Cl)nc2	7685	2
1531048	predicted	5.0030811772032	2.68162005699941	inhibitor	molregno	1531048	CCCC(N1C(=S)S\C(=C/c2oc(cc2)c3ccc(Cl)c(Cl)c3)\C1=O)C(=O)O	2969	2
1531049	predicted	5.40125	2.32777686382339	inhibitor	molregno	1531049	CSCCC(N1C(=S)S\C(=C/c2oc(cc2)c3ccc(Cl)c(Cl)c3)\C1=O)C(=O)O	2969	2
2030824	predicted	3.03002187187545	5.00244307717101	enhancer	molregno	2030824	Cc1ncsc1c2nnc3[C@H]4CC[C@@H](Cn23)N4C(=O)c5cccc(c5Cl)C(F)(F)F	11283	2
998140	actual	3	4.98262590393058	enhancer	molregno	998140	Fc1cccc(Cl)c1CN2C=CC=C(NC(=O)Nc3ccccc3)C2=O	5604	19
1679121	predicted	4.78625	2.55335657963322	inhibitor	molregno	1679121	COc1ccc2ccccc2c1\C=N\Nc3ccc(Cl)c(c3)C(=O)O	4720	18
753176	actual	3	5.34748739690298	enhancer	molregno	753176	COC(=O)c1cc2ccsc2n1Cc3nc(oc3C)c4ccc(Cl)cc4	6749	2
174942	predicted	4.42077044622614	2.9153543955604	inhibitor	molregno	174942	COc1cc(cc(Cl)c1O)C(=O)N\N=C\c2ccc(O)c3ccccc23	526	2
998167	actual	5.097	2.00043451177402	inhibitor	molregno	998167	Fc1cccc(F)c1C(=O)Nc2oc(nn2)c3ccc4CCCCc4c3	4874	13
354237	predicted	4.55500396558021	3.75031502592562	inhibitor	molregno	354237	Cn1c(nc2ccc(cc12)C(=O)NCCO)C(F)(F)c3nc4c(F)cc(F)cc4[nH]3	2732	4
1820975	predicted	4.33425	2.87127426080194	inhibitor	molregno	1820975	CN(C(=N)Nc1cccc2ccccc12)c3ccc(F)c(c3)C#N	9869	8
386499	predicted	4.57565640836805	2.53863514314687	inhibitor	molregno	386499	Nc1ccc(Cn2ccc3nc(nc3c2)c4ccccc4F)cc1	2784	2
1783462	predicted	3.15010345394698	6.13841644899787	enhancer	molregno	1783462	COc1ccc(cc1)c2c([nH]c3N=C(N)NC(=O)c23)c4ccc(F)cc4	3279	2
193376	predicted	3.38467805080454	5.50019554007722	enhancer	molregno	193376	Nc1ccc2c(c3ccccc3)c4ccc(N)cc4nc2c1	309	3
1428760	predicted	3.01713780591638	6.30068874750212	enhancer	molregno	1428760	O=C1CCc2cc(cc(c2N1)c3cccnc3)c4cccnc4	5662	5
1163818	predicted	4.74775066962833	2.25467175042761	inhibitor	molregno	1163818	C\C(=N/O)\c1ccc(Nc2c3ccoc3nc4ccccc24)cc1	7549	51
2041345	predicted	3.09478219883349	5.37296600337749	enhancer	molregno	2041345	Cc1nn2C(=O)C=C(Nc2c1c3ccccc3)c4ccc(O)cc4	11312	2
1725445	predicted	4.39665709045885	2.77671559963388	inhibitor	molregno	1725445	COc1ccc2[nH]c(c3cccc(O)c3)c(c4ccncc4)c2n1	9589	9
1725444	predicted	4.39665709045885	2.74619327311917	inhibitor	molregno	1725444	COc1ccc2[nH]c(c3ccccc3O)c(c4ccncc4)c2n1	9589	9
1725446	predicted	4.39665709045885	3.19975582642339	inhibitor	molregno	1725446	COc1ccc2[nH]c(c3ccc(O)cc3)c(c4ccncc4)c2n1	9589	9
1725450	predicted	4.39665709045885	2.9024058437022	inhibitor	molregno	1725450	COc1ccc2[nH]c(c3cccc(O)c3)c(c4cccnc4)c2n1	9589	9
1060770	predicted	3.11312317329699	6.35040737369422	enhancer	molregno	1060770	Oc1cc(Nc2cccnc2)cc(c1)c3cccc4NC(=O)Cc34	7123	4
431818	predicted	4.37445549708373	3.41792285280587	inhibitor	molregno	431818	Oc1cccc(\C=N\c2ccc(cc2)N=Nc3ccccc3)c1O	3261	2
1788100	predicted	4.42425	2.93420482507431	inhibitor	molregno	1788100	Oc1ccccc1C2CC(=NN2\C=C\3/SC(=O)NC3=S)c4ccccc4	9898	2
1222376	predicted	4.44492038292964	3.30008563363628	inhibitor	molregno	1222376	COc1cccc(c1)c2cnc3c(NC=O)cc(cn23)c4cocc4	7878	5
435772	predicted	3.57200255650241	5.16077465958467	enhancer	molregno	435772	Nc1ccc(cc1NC(=O)c2cccnc2)c3ccc(cc3)C(=O)O	3202	2
378677	predicted	3.03083993646298	5.05466743580553	enhancer	molregno	378677	OC(=O)c1ccc(cc1)c2cc(ccn2)c3cc4C(=O)NCCc4[nH]3	2896	2
1841841	predicted	4.4495	3.04689748665126	inhibitor	molregno	1841841	Br.NCCCN1C(=O)c2cc(ccc2C3=C1c4cc(O)ccc4C3=O)[N+](=O)[O-]	2944	7
733452	actual	6.493	2.00043451177402	inhibitor	molregno	733452	Cc1ccc(cc1C)N2NC(=O)\C(=C/c3cc4OCOc4cc3[N+](=O)[O-])\C2=O	4883	39
296349	predicted	4.66659380952082	3.42996806712866	inhibitor	molregno	296349	COc1ccc(OC)c(CN2C(=O)c3c(O)c4nccnc4c(O)c3C2=O)c1	2313	3
296344	predicted	4.66659380952082	3.48741804475897	inhibitor	molregno	296344	COc1cccc(OC)c1CN2C(=O)c3c(O)c4nccnc4c(O)c3C2=O	2313	3
296340	predicted	4.66659380952082	3.42996806712866	inhibitor	molregno	296340	COc1ccc(CN2C(=O)c3c(O)c4nccnc4c(O)c3C2=O)c(OC)c1	2313	3
1683634	predicted	4.35698907463517	2.38508666084815	inhibitor	molregno	1683634	Oc1ccccc1C(=O)N\N=C\c2ccc(OC(=O)CC3SC(=O)NC3=O)cc2	5616	8
552943	predicted	4.47215647598265	5.04168944235775	both	molregno	552943	Cl.NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23	641	2
1309662	predicted	4.28590463885564	2.7811665646529	inhibitor	molregno	1309662	Cl.NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23	641	2
824535	actual	5.972	2.00043451177402	inhibitor	molregno	824535	Nc1cccc(c1)C(=O)Nc2ccc3[nH]c(nc3c2)c4cccnc4	2749	11
664164	predicted	4.36513938671516	4.00780679741354	inhibitor	molregno	664164	NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23	641	20
860351	predicted	4.36293540705996	4.63150624083982	inhibitor	molregno	860351	NC(=N)c1ccc(cc1)N=Nc2c(O)ccc3c4ccccc4[nH]c23	641	8
226632	predicted	6.07125	3.13575021936161	inhibitor	molregno	226632	Nc1nc2ccc(nn2c1c3ccccc3)\C(=N\O)\c4ccccc4	273	9
1165817	predicted	3.11880927771128	5.11860828758706	enhancer	molregno	1165817	O=C1N(N=C(/C/1=C/Nc2cc[nH]n2)c3ccccc3)c4ccccc4	4606	3
755671	predicted	4.52959821301731	2.27358647398428	inhibitor	molregno	755671	Cc1ccc(cc1)n2ncc3c(Nc4cccc(c4)C(=O)O)ncnc23	1824	16
2033719	predicted	4.35425	2.93118441960732	inhibitor	molregno	2033719	CNc1ncc2c3ccc(cc3nc(Nc4ccccc4)c2n1)C(=O)O	3244	2
626980	predicted	4.28339335321483	3.19177489266138	inhibitor	molregno	626980	NC(=O)c1nc(nc2c1ncn2Cc3ccccc3)c4ccccc4O	4374	3
944551	predicted	5.18518404997269	3.09334628663168	inhibitor	molregno	944551	Nc1ccc2[nH]c(nc2c1)c3cccc(n3)c4nc5cc(N)ccc5[nH]4	1422	26
1479276	predicted	3	5.53671502922357	enhancer	molregno	1479276	CN(C)c1ccc(cc1)C(=O)Nc2c(cnn2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C#N	3867	2
2007573	predicted	4.35526461558598	3.35299848074601	inhibitor	molregno	2007573	C\C(=N\N1C=C(O)NC1=O)\c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2	10914	2
441360	predicted	4.9325	5.23546664428002	both	molregno	441360	O=C1CC(c2ccccc2)c3c(N1)ccc4ccccc34	3220	2
1730909	predicted	5.05884270725055	3.84269728976985	inhibitor	molregno	1730909	OC(COc1ccc(cc1)C(=O)O)COc2ccc3C(=C(C(=O)Oc3c2)[N+](=O)[O-])O	9612	2
941377	actual	3	5.34748739690298	enhancer	molregno	941377	COc1ccc(\C=C\C(=O)c2ccncc2)c3ccccc13	4822	30
1295372	predicted	4.29728272067063	2.52645518498778	inhibitor	molregno	1295372	Cc1cc(ccc1\N=C\c2c(O)ccc3ccccc23)C(=O)O	3724	16
2092906	predicted	4.3605	3.27917902734837	inhibitor	molregno	2092906	C=C1CC2(OC1=O)C(=O)N(Cc3ccccc3)c4ccccc24	7255	2
986203	actual	3	8.99995656838041	enhancer	molregno	986203	OC(=O)c1ccccc1CC(=O)Nc2cccc3ccccc23	6766	3
276824	predicted	5.14428937264017	2.37259631317315	inhibitor	molregno	276824	Cc1ccccc1C(=O)Nc2cc(sc2C(=O)O)c3ccccc3	192	2
1790120	predicted	3.01725050222125	4.98782371684116	enhancer	molregno	1790120	C1Oc2cc3CCN4Cc5c(C=C4c3cc2O1)ccc6OCOc56	2240	4
1972661	predicted	3.14116733085016	5.1761523550117	enhancer	molregno	1972661	COc1ccc2C(=O)C3=C(OCC3=O)N(Cc4ccccc4)c2c1	10883	2
1149618	predicted	5.21169935912867	2.4515817330265	inhibitor	molregno	1149618	O\N=C\c1c(O)ccc(c2ccc(O)cc2)c1c3ccc(O)cc3	7513	3
734035	predicted	4.70836011966986	3.06066524669588	inhibitor	molregno	734035	OC(=O)c1cc(O)ccc1NC(=O)Cc2cccc3ccccc23	6684	2
725246	predicted	5.345	2.00043451177402	inhibitor	molregno	725246	OC(=O)CN1C(=S)S\C(=C\c2cccc(OCc3ccccc3)c2)\C1=O	2396	16
1264837	predicted	3.27132691137504	5.50019554007722	enhancer	molregno	1264837	COc1cc(cc2OCOc12)C3C4=C(COC4=O)Nc5ccccc35	6787	3
714262	predicted	3.13857745553259	5.64927703330326	enhancer	molregno	714262	OC(=O)Cc1c(C(=O)O)n(Cc2cccc(c2)C(=O)O)c3ccccc13	4634	2
378784	predicted	4.32640600776053	3.10659813846304	inhibitor	molregno	378784	COC(=O)C(=O)CC(=O)c1ccc(c2ccccc2C(=O)OC)c(c1)[N+](=O)[O-]	2883	2
767400	actual	6.655	2.00043451177402	inhibitor	molregno	767400	[Br-].Brc1ccc(cc1)C(=O)C[N+]2=C3SC=C(N3CC2)c4ccccc4	6381	6
1727269	predicted	3.05841473106439	4.99799225621603	enhancer	molregno	1727269	Cc1onc(C)c1c2ccc3ncn(Cc4cccc(Br)c4)c3c2	9573	2
1727270	predicted	3.05841473106439	4.99799225621603	enhancer	molregno	1727270	Cc1onc(C)c1c2ccc3c(c2)ncn3Cc4cccc(Br)c4	9573	2
1531054	predicted	4.33612874528034	2.32777686382339	inhibitor	molregno	1531054	CCCC(N1C(=S)S\C(=C/c2oc(cc2)c3ccc(Br)cc3)\C1=O)C(=O)O	2969	2
751506	predicted	3.04739109941675	7.31308592224649	enhancer	molregno	751506	COC(=O)CN1C(=O)C(O)(CC(=O)c2ccc(Br)cc2)c3ccccc13	6389	5
877713	actual	3	8.99995656838041	enhancer	molregno	877713	COC(=O)CN1C(=O)C(O)(CC(=O)c2cccc(Br)c2)c3ccccc13	6389	5
1839737	predicted	4.39757549700026	3.03168385060475	inhibitor	molregno	1839737	OC(=O)CCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c3ccccc3c1O	10045	4
501363	predicted	4.51402932266933	3.46393172521286	inhibitor	molregno	501363	COc1ccc(cc1[N+](=O)[O-])C2=C(Br)C(=O)c3c(O)c(OC)c(OC)c(OC)c3O2	1072	2
770763	predicted	4.56663569488697	2.2588189700418	inhibitor	molregno	770763	Cc1n[nH]c(O)c1C(c2oc(cc2)c3ccc(Cl)cc3Cl)c4c(C)n[nH]c4O	5145	21
754188	actual	3	5.03476210625921	enhancer	molregno	754188	CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc2ccc(F)cc2)C(F)(F)F	5837	11
824208	actual	3	5.86530142610254	enhancer	molregno	824208	Cc1ccc(NC(=O)CSc2oc(CNC(=O)c3ccccc3F)nn2)cc1Cl	5803	5
1973576	predicted	3.23695549708373	5.19085859388756	enhancer	molregno	1973576	C[C@H](O)[C@@H](Nc1ccc([N+]#[C-])c(Cl)c1C)c2oc(nn2)c3ccc(I)cc3	11059	2
1298122	predicted	3	5.75917104959625	enhancer	molregno	1298122	Oc1ccc(O)c2C(=O)C(=C(Cl)C(=O)c12)N3CCN(CC3)c4ccccn4	8420	10
707836	predicted	4.36312818298557	5.01645204075021	enhancer	molregno	707836	CC(C)c1[nH]nc2Nc3ccc(cc3C(=Nc12)c4ccccc4Cl)[N+](=O)[O-]	4569	5
2051894	predicted	3.0804268947463	5.17107523065178	enhancer	molregno	2051894	CCNC(=O)Nc1cn(c2ncc(Cl)cn2)c3cc(cnc13)c4cccnc4	11354	6
140227	predicted	4.49	3.77715549869946	inhibitor	molregno	140227	CC(=CCc1c(Cl)ccc2c(c[nH]c12)C3=C(O)C(=CC(=O)C3=O)O)C	510	4
1823602	predicted	4.37750652874236	2.82232957303378	inhibitor	molregno	1823602	CNC(=O)C1(CC(=C(Sc2ccccc2Cl)C(=O)O1)O)c3ccccc3	9868	2
1604490	predicted	3.32099283893858	5.28556895959279	enhancer	molregno	1604490	Cc1csc(n1)C(C)(O)c2nnc(NC(=O)c3ccn(Cc4c(F)cccc4F)n3)s2	9389	2
915306	actual	3	8.99995656838041	enhancer	molregno	915306	[O-][N+](=O)c1cc(ccc1n2cncn2)C(=O)N3CCN(CC3)S(=O)(=O)c4ccc(F)c(F)c4	6602	3
525007	predicted	3.0660557872383	5.0370030144132	enhancer	molregno	525007	FC(F)(F)c1onc(n1)c2cccc(c2)C(=O)N3CCN(CC3)c4ccncc4	3892	4
826600	actual	3	5.03476210625921	enhancer	molregno	826600	FC(F)(F)c1cccc(CC(=O)OCC(=O)Nc2ccc3OCCOc3c2)c1	6653	3
2029797	predicted	3	5.31370798494642	enhancer	molregno	2029797	CN1CCC(O)(C#Cc2cc3c(OCCc4sc(nc34)C(=O)N)cc2F)C1=O	11188	2
2030641	predicted	3.12234611308069	5.69372423180776	enhancer	molregno	2030641	Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3N4CCNC4=O	11220	2
1991497	predicted	4.12068964130636	5.01427193474654	enhancer	molregno	1991497	CC1=C[C@](C)(N=C(N)O1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F	11164	2
1980305	predicted	3.0397940008672	5.21692125423278	enhancer	molregno	1980305	CCn1cnc2c(cnnc12)c3ccc(F)c(c3)c4ccc(cc4)S(=O)(=O)N	10976	2
1986421	predicted	3.04746089074331	5.44845686599106	enhancer	molregno	1986421	CC[C@H]1COC(=O)N1c2ccn3ncc(c4ccc(c(F)c4)c5nc[nH]n5)c3n2	10944	2
1111575	predicted	3.02479571901377	6.3728302103928	enhancer	molregno	1111575	CC1=Nc2ccccc2C1=Cc3c(C)[nH]c4ccccc34	7236	9
676755	predicted	4.56725	2.78473246865432	inhibitor	molregno	676755	Cl.Cc1ccc(O)c2[nH]c(Cc3ccc4ccccc4c3)nc12	2289	2
676756	predicted	4.56725	2.78473246865432	inhibitor	molregno	676756	Cl.Cc1ccc(O)c2[nH]c(Cc3cccc4ccccc34)nc12	2289	2
1073001	predicted	4.3934396631799	3.53132471851929	inhibitor	molregno	1073001	Cc1ccc(cc1)C(O)c2nccc3c4ccccc4[nH]c23	7169	5
292118	predicted	3.16781290224503	5.16913359729108	enhancer	molregno	292118	CCOC(=O)\C(=C\c1ccc(\C=C\c2ccccn2)cc1)\C#N	1836	5
1088753	predicted	3.05919563103747	5.05311046629013	enhancer	molregno	1088753	COc1ccc2ccccc2c1C3NC(=O)c4ccccc4N3	7247	36
202965	actual	4.999	2.00043451177402	inhibitor	molregno	202965	OCc1oc(cc1)c2nn(Cc3ccccc3)c4ccccc24	407	60
2073645	predicted	3	4.99106144356635	enhancer	molregno	2073645	OC(=O)c1ccncc1NCc2cccc(c2)c3ccccc3	11448	2
1003806	actual	3	5.01737409606942	enhancer	molregno	1003806	[I-].CC[n+]1c(\C=C\c2cc(ccc2O)[N+](=O)[O-])ccc3ccccc13	6753	9
1088540	predicted	3.22496398818831	5.23156599982167	enhancer	molregno	1088540	Cc1ccc(OC(=O)c2ccc3C(=O)N4CCCC4=Nc3c2)cc1	7403	4
981798	actual	3	8.99995656838041	enhancer	molregno	981798	CC(=O)Oc1ccc(\C=C\2/C(=NN(C2=O)c3ccccc3)C)cc1	6897	13
104261	predicted	3	5.11746285346411	enhancer	molregno	104261	CC(=O)OC1=C(CC=C)C(=O)N(c2ccccc2)c3ncccc13	642	2
1172114	predicted	3.68953354523881	5.11653929246241	enhancer	molregno	1172114	NCC(O)CN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O	7604	10
910011	predicted	3	5.23377226887989	enhancer	molregno	910011	O=C(CCN1C(=O)c2ccccc2C1=O)N3CCc4ccccc34	6135	2
903976	actual	3	5.06963592814139	enhancer	molregno	903976	OC(=O)Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1	7033	4
1005765	predicted	3.21934512403575	5.46293798241222	enhancer	molregno	1005765	Oc1nc(SCC(=O)c2ccccc2)nc(O)c1Cc3ccccc3	5790	7
330007	predicted	4.41068642450212	3.23918363602824	inhibitor	molregno	330007	Cc1ccc(CN2C(=O)c3ccc(\C=C\C(=O)NO)cc3C2=O)cc1	2551	12
789174	predicted	6.06825	2.01434984203295	inhibitor	molregno	789174	Cc1ccc(cc1C)N2C(=O)NC(=O)\C(=C/C=C/c3occc3)\C2=O	4640	47
759571	actual	6.3	2.00043451177402	inhibitor	molregno	759571	Cc1cc(C)cc(c1)N2C(=O)NC(=O)\C(=C/C=C/c3occc3)\C2=O	4640	48
1682328	predicted	3.10663526573922	5.37631971555342	enhancer	molregno	1682328	C\C(=C(\C#N)/C(=O)COC(=O)c1ccccc1Oc2ccccc2)\N	6538	6
848630	actual	5.373	2.00043451177402	inhibitor	molregno	848630	CCc1ccc(cc1)N2C(=O)NC(=O)\C(=C/C=C/c3occc3)\C2=O	4640	34
631416	predicted	3.04628357275927	5.02505629135994	enhancer	molregno	631416	COC(=O)c1cccc(CN2C(=O)\C(=C\C(=O)N)\c3ccccc23)c1	4379	2
903083	actual	3	8.99995656838041	enhancer	molregno	903083	O=C(CC(C1C(=O)NC(=O)NC1=O)c2ccccc2)c3ccccc3	6449	7
1403325	actual	3	5.06963592814139	enhancer	molregno	1403325	CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1	8670	2
467598	predicted	4.32429024722506	2.83925364068624	inhibitor	molregno	467598	CC1(C)C(=O)C(=C(O)c2ccccc12)C3=NS(=O)(=O)c4ccccc4N3	3731	2
1577257	predicted	5.09904264594592	2.12512677688941	inhibitor	molregno	1577257	CCN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3cccc(O)c3)\C1=O	9326	2
1577341	predicted	4.6775051020162	2.40527307340261	inhibitor	molregno	1577341	CCN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3ccc(O)cc3)\C1=O	9326	2
1577333	predicted	5.09904264594592	2.12512677688941	inhibitor	molregno	1577333	CCN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3ccccc3O)\C1=O	9326	2
1577295	predicted	4.51029803145929	2.12512677688941	inhibitor	molregno	1577295	COc1ccc(\C=C\2/S\C(=N/c3cccc(c3)C(=O)O)\N(C)C2=O)cc1	9326	2
1577285	predicted	4.51029803145929	2.86209602926321	inhibitor	molregno	1577285	COc1ccccc1\C=C\2/S\C(=N/c3cccc(c3)C(=O)O)\N(C)C2=O	9326	2
132358	predicted	3	5.13765668310604	enhancer	molregno	132358	COc1cc(CNC(=O)c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O	2284	4
907469	actual	5.932	2.00043451177402	inhibitor	molregno	907469	Cl.C(Nc1ccc2c(c1)ncn2c3ccccc3)c4ccccn4	4688	21
907469	actual	5.932	2.00043451177402	inhibitor	molregno	907469	Cl.C(Nc1ccc2c(c1)ncn2c3ccccc3)c4ccccn4	4688	21
1027714	actual	5.862	2.00043451177402	inhibitor	molregno	1027714	Cc1ccccc1Nc2c(nc3ccccn23)c4ccccn4	4694	23
898819	predicted	5.862	2.26713129255218	inhibitor	molregno	898819	Cc1cccc2nc(c(Nc3ccccc3)n12)c4ccccn4	4694	11
908769	predicted	5.14617117117117	2.29628973371196	inhibitor	molregno	908769	C(Nc1ccc2c(c1)ncn2c3ccccc3)c4ccncc4	4688	21
291442	predicted	4.431	2.99707307057836	inhibitor	molregno	291442	CNc1ncnc2c1c(cn2c3ccccc3)c4ccccc4	1380	6
1366486	predicted	5.62825	2.95828607214149	inhibitor	molregno	1366486	C(c1ccccc1)n2c(Nc3ccccc3)nc4ncccc24	7081	2
1366494	predicted	4.4485	2.95828607214149	inhibitor	molregno	1366494	C(c1ccccc1)n2c(Nc3ccccc3)nc4cccnc24	7081	3
596470	predicted	3	5.14773949861684	enhancer	molregno	596470	Cc1ccc(Nc2ncc3CC(=O)Nc4ccccc4c3n2)cc1	4239	2
1972597	predicted	5.06008267535227	3.11135094166942	inhibitor	molregno	1972597	COc1cccc(c1)c2cc3c(Nc4cccnc4)nccc3[nH]2	11691	4
1366487	predicted	4.70841026640342	2.82126863138613	inhibitor	molregno	1366487	Oc1ccc(Nc2nc3ncccc3n2Cc4ccccc4)cc1	7081	2
845362	actual	3	5.15806815492241	enhancer	molregno	845362	COc1ccc(cc1)N2C(=Nc3c(cnn3c4ccccc4)C2=O)C	4856	11
2053305	predicted	4.77345840656166	3.0138532209223	inhibitor	molregno	2053305	CCCc1cccc2c(n[nH]c12)c3cnc(s3)c4ccc(nc4)C(=O)O	11370	6
2053311	predicted	4.76203411456623	3.16671955698431	inhibitor	molregno	2053311	CCCc1cccc2c(n[nH]c12)c3cnc(s3)c4ccnc(c4)C(=O)O	11370	6
2053312	predicted	4.76203411456623	3.02446226421529	inhibitor	molregno	2053312	CCCc1cccc2c(n[nH]c12)c3cnc(s3)c4ccc(cn4)C(=O)O	11370	6
235867	predicted	3.24236647591777	5.3889130800705	enhancer	molregno	235867	Cn1c(CN2N=C(CC(=O)O)c3ccccc3C2=O)nc4ccccc14	871	2
1520044	predicted	4.34568937264017	2.43197880528153	inhibitor	molregno	1520044	O=S(=O)(Nc1ncns1)c2ccc(Oc3ccc(CC4CC4)cc3)c(c2)C#N	9076	2
1001678	predicted	6.966	2.00043451177402	inhibitor	molregno	1001678	Cc1onc(NS(=O)(=O)c2ccc(Nc3nc(cs3)c4ccc(O)cc4)cc2)c1	3579	13
438011	predicted	4.86437659279034	4.10232923739666	inhibitor	molregno	438011	Nc1n[nH]c2nccc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12	2834	3
1684368	actual	5.22	2.00043451177402	inhibitor	molregno	1684368	O=C(N\N=C\c1ccncc1)c2cccc(N\N=C\c3ccncc3)c2	4908	13
786463	actual	3	5.03476210625921	enhancer	molregno	786463	Cc1occc1c2nnc(SCC3=Nc4ccccc4C(=O)N3CC#N)n2C	6089	7
200970	predicted	4.96210049690317	3.02309600116735	inhibitor	molregno	200970	N\C(=N/O)\c1ccc2nc(cn2c1)c3oc(cc3)c4ccc(cc4)C(=N)NO	1384	3
200970	predicted	4.96210049690317	3.02309600116735	inhibitor	molregno	200970	N\C(=N/O)\c1ccc2nc(cn2c1)c3oc(cc3)c4ccc(cc4)C(=N)NO	1384	3
200970	predicted	4.96210049690317	3.02309600116735	inhibitor	molregno	200970	N\C(=N/O)\c1ccc2nc(cn2c1)c3oc(cc3)c4ccc(cc4)C(=N)NO	1384	3
200970	predicted	4.96210049690317	3.02309600116735	inhibitor	molregno	200970	N\C(=N/O)\c1ccc2nc(cn2c1)c3oc(cc3)c4ccc(cc4)C(=N)NO	1384	3
1278253	predicted	3.1534495986498	6.41635495762429	enhancer	molregno	1278253	COC(=O)c1cccc(CSc2ccc3C(=CC(=O)Oc3c2)C)c1	634	4
707762	predicted	3	5.97053863548617	enhancer	molregno	707762	COc1ccc2C(=CC(=O)Oc2c1)CSCC(=O)c3ccccc3	4563	3
1839403	predicted	3.14201022600963	5.01150073785287	enhancer	molregno	1839403	COc1ccc(\C=C\2/Oc3cc(OCC(=O)O)ccc3C2=O)cc1OC	1223	4
223159	predicted	5.02168863500977	3.12658365374785	inhibitor	molregno	223159	OC(=O)CCCOc1ccc(\C=C/2\Oc3c(O)c(O)ccc3C2=O)c(O)c1	1214	2
930957	actual	3	5.05217801166507	enhancer	molregno	930957	Cc1nn(c(C)c1NC(=O)COc2ccc(Br)cc2Cl)c3ccccc3	5169	16
499640	predicted	5.09931714551855	2.30270241458829	inhibitor	molregno	499640	COc1cc(CN\C=C\2/C(=O)NC(=O)c3ccc(Br)cc23)cc(O)c1OC	3550	4
119282	predicted	3	5.1707061972936	enhancer	molregno	119282	CN(C)CCO\N=C/1\C2=Nc3ccccc3C(=O)N2c4ccc(Br)cc14	493	9
1116209	actual	3	5.12240640009291	enhancer	molregno	1116209	CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCc2ccc(Cl)c(Cl)c2	7288	3
830078	actual	3	5.21260809288144	enhancer	molregno	830078	[Br-].Clc1ccc(cc1)c2c[n+](Cc3cccc(Cl)c3)c4CCCn24	5085	7
2089175	predicted	3.00711372193166	5.08828499606976	enhancer	molregno	2089175	Cl.CN(C\C=C\c1ccc(Cl)cc1Cl)Cc2cccc3ccoc23	11605	3
9354	predicted	3.02675861458913	5.02908449895087	enhancer	molregno	9354	CCCOc1cc(OC)cc2c1C(=O)N(COC(=O)c3c(Cl)cccc3Cl)S2(=O)=O	2271	2
449903	predicted	3.19026829908457	5.31838143888278	enhancer	molregno	449903	Clc1ccc(cc1)C(CCn2ccnc2)OCc3ccc(Cl)cc3Cl	3620	3
965718	actual	3	5.10473535052001	enhancer	molregno	965718	Oc1c(CN2CCc3ccccc3C2)cc(Cl)c4cccnc14	4925	42
965718	actual	3	5.10473535052001	enhancer	molregno	965718	Oc1c(CN2CCc3ccccc3C2)cc(Cl)c4cccnc14	4925	42
815849	predicted	3.07042016255117	5.06107787914949	enhancer	molregno	815849	COc1ccc(NC(=S)N=Nc2c(O)n(CC=C)c3ccccc23)cc1Cl	5093	25
1833098	predicted	4.36325717383727	2.53020379224938	inhibitor	molregno	1833098	CCC(=O)NNC(=O)CSC1=Nc2ccc(Cl)cc2C(=O)N1c3ccccc3	10022	2
1824386	predicted	4.40231933301564	3.10674420319348	inhibitor	molregno	1824386	COC(=O)c1cccc(c1)S(=O)(=O)Nc2nccnc2Nc3cc(OC)ccc3Cl	9912	5
1370573	predicted	3	5.71427800308055	enhancer	molregno	1370573	Cc1nc(SCC(=O)Nc2sccc2C#N)n(Cc3ccc(Cl)cc3)c1C	6136	2
311713	predicted	4.46234797677964	2.79331643898335	inhibitor	molregno	311713	CCc1nc(N)nc(N)c1c2ccc3[nH]c(c4ccc(Cl)cc4)[n+]([O-])c3c2	2427	3
1326513	predicted	4.29025	4.21037127965724	inhibitor	molregno	1326513	NC1=NC(N(C(=N1)N)c2ccc(cc2)S(=O)(=O)Nc3ncccn3)c4ccc(Cl)cc4	8266	2
108496	predicted	3.38386101905509	4.98459928758607	enhancer	molregno	108496	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)n3cnc4CCCCc34	1888	8
964098	predicted	4.33294406535921	2.45966724253009	inhibitor	molregno	964098	OC(=O)c1ccccc1C(=O)Nc2cc(ccc2N3CCCC3)C(F)(F)F	5828	3
825086	predicted	4.65355	3.46207170159675	inhibitor	molregno	825086	FC(F)(F)c1ccccc1c2nc(N3CCNCC3)c4ccccc4n2	5349	5
2021806	predicted	3.22542784865546	5.2738625071128	enhancer	molregno	2021806	Cc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C@]3(N=C(N)O[C@@H]4C[C@H]34)C(F)F	11157	2
814512	actual	6.364	2.00043451177402	inhibitor	molregno	814512	Fc1cccc(c1)C(=O)N2CCC(CC2)c3nc4ccccc4s3	6524	9
1083113	predicted	6.364	3.42471513161272	inhibitor	molregno	1083113	Fc1ccc(cc1)C(=O)N2CCC(CC2)c3nc4ccccc4s3	6524	4
1406259	predicted	3	5.09086121404343	enhancer	molregno	1406259	C[C@H](NC(=O)c1[nH]cnc1C(=O)Nc2ccccc2F)c3ccccc3	7861	3
1219623	predicted	3.04654768962302	5.16806122585117	enhancer	molregno	1219623	C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc2ccccc2F)c3ccccc3	7861	4
1781983	predicted	5.116	2.66069846709944	inhibitor	molregno	1781983	CCc1nc(Nc2ccc(CC(=O)O)cc2)nc(n1)c3ccc(F)cc3	9897	3
1982000	predicted	3.31796062337377	6.06438664564133	enhancer	molregno	1982000	[O-][N+](=O)c1cnc(nc1)N2CC3CN(CC3C2)C(=O)c4c(F)cccc4n5nccn5	11254	3
262214	predicted	3.72941677388116	5.23126359870902	enhancer	molregno	262214	O=C1CCc2cc(ccc2N1)C(c3ccccc3)n4ccnc4	2036	6
921030	actual	5.764	2.00043451177402	inhibitor	molregno	921030	CC1(C)CN(N(C(=O)c2ccc(cc2)C#N)C1=O)c3ccccc3	6085	10
854045	actual	3	5.28806501849961	enhancer	molregno	854045	N#Cc1nc(Cc2cccc3ccccc23)oc1N4CCOCC4	6146	8
1081259	predicted	3.62025	5.50019554007722	enhancer	molregno	1081259	C[C@@H](O)c1oc(cc1)c2ccc3ncnc(NCc4cccs4)c3c2	7200	3
435549	predicted	4.77940182871044	3.11332967370378	inhibitor	molregno	435549	CC(=O)Nc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccsc3	3203	2
924227	actual	7.145	2.00043451177402	inhibitor	molregno	924227	O=S(=O)(N1CCN=C1SCc2cccnc2)c3ccc4ccccc4c3	6028	3
866363	actual	7.87	2.00043451177402	inhibitor	molregno	866363	COc1ccc(cc1OC)C2NC(=O)C(=C(S)N2c3ccccc3)C#N	5815	11
817233	actual	3	5	enhancer	molregno	817233	Cc1cc(C)c(cc1C)C(=O)CN2C=Nc3cc(ccc3C2=O)[N+](=O)[O-]	5645	10
556744	predicted	3.12163782879992	5.33943380510867	enhancer	molregno	556744	COc1cc(cc(OC)c1OC)c2cc3NC(=O)c4ccccc4n3n2	3867	2
363636	predicted	3.14972470099058	5.17734797179752	enhancer	molregno	363636	ONC(=O)c1ccc(s1)c2ccc(CNCc3ccc4OCOc4c3)cn2	2781	4
1358246	predicted	3.01422744386332	5.58385639787959	enhancer	molregno	1358246	Cc1cccc2\C(=N\Nc3nc(cs3)c4ccccc4)\CCc12	8606	2
215098	predicted	4.61980236167236	3.34380889309445	inhibitor	molregno	215098	C(Nc1[nH]c(Cc2ccccc2)nc3ncnc13)c4ccccc4	213	5
1208491	predicted	4.4444415088911	3.28206514179464	inhibitor	molregno	1208491	Cc1ccc(cc1)c2cc(NC=O)c3ncc(c4cnn(C)c4)n3c2	7881	6
748814	actual	4.386	2.00043451177402	inhibitor	molregno	748814	COc1ccc(cc1)c2cc([nH]n2)c3nnc(S)n3c4ccccc4OC	5899	12
1965548	predicted	3.01143937264017	5.40704211518714	enhancer	molregno	1965548	OC(=O)c1ccnc(c1)c2cn(nn2)C3CCN(C3)C(=O)c4ccccc4	10841	2
1965545	predicted	3	5.43686515899663	enhancer	molregno	1965545	OC(=O)c1ccnc(c1)c2cn(nn2)C3CN(C3)C(=O)Cc4ccccc4	10843	4
289835	predicted	4.28062172629967	2.00043451177402	inhibitor	molregno	289835	CC(C)Oc1c(sc2ccc(Oc3ccccc3)cc12)C(=O)Nc4nn[nH]n4	2102	2
394876	predicted	4.39277699608948	3.40713605032536	inhibitor	molregno	394876	NS(=O)(=O)c1ccc(cc1)c2nc(Nc3ccc(CCO)cc3)ncc2C#N	2992	3
943736	predicted	4.65041117936593	3.00618313195398	inhibitor	molregno	943736	Cc1cccc(C)c1n2cccc2\C=C\3/C(=O)N=C4SN=C(N4C3=N)S(=O)(=O)C	4705	19
992303	predicted	4.7894837453751	2.58810870844603	inhibitor	molregno	992303	Cc1cc(\C=C\2/C(=O)N=C3SN=C(N3C2=N)S(=O)(=O)C)c(C)n1c4ccccc4	4705	21
1685633	actual	3	5.32735893438633	enhancer	molregno	1685633	CCOC(=O)\C(=N/Nc1ccccc1[N+](=O)[O-])\c2csc(Nc3ccccc3)n2	6127	19
413852	predicted	5.02698500216801	3.39932969761604	inhibitor	molregno	413852	Cc1ccc(Nc2ccnc(Nc3cccc(c3)C(=O)N)n2)c4cn[nH]c14	3120	2
413851	predicted	5.02698500216801	3.21309032153111	inhibitor	molregno	413851	Cc1cc(Nc2ccnc(Nc3cccc(c3)C(=O)N)n2)c4cn[nH]c4c1	3120	2
2007574	predicted	3.19793497997344	5.54487582926418	enhancer	molregno	2007574	C\C(=N\N1CCNC1=O)\c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2	10914	2
1268395	predicted	3.03220093747966	5.80602126069378	enhancer	molregno	1268395	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CC4)C(=O)c5ccc(cc5)[N+](=O)[O-]	7992	4
140226	predicted	3.11629550898233	5.23546664428002	enhancer	molregno	140226	COc1ccc2[nH]c3CCC4C(c5ccccc45)c3c2c1	1941	2
139403	predicted	3	5.50985754890439	enhancer	molregno	139403	COc1ccc2[nH]c3CCC4(O)C(c5ccccc45)c3c2c1	1937	2
1575218	predicted	3.12001176462314	5.07418779942123	enhancer	molregno	1575218	CNc1cc(ccc1S(=O)(=O)c2ccccc2)c3ccccc3	9300	2
783120	actual	3	5.03476210625921	enhancer	molregno	783120	CCO\C=C/1\C(=O)N(Cc2ccccc2)C(=O)c3ccccc13	4721	15
982103	actual	3	5.01737409606942	enhancer	molregno	982103	O=Cc1ccc(OCCCOc2cccc3cccnc23)cc1	6822	2
571992	predicted	4.60606008295619	3.48902252405152	inhibitor	molregno	571992	[Cl-].COc1ccc2cc3c4cc(O)c(O)cc4CC[n+]3cc2c1OC	2626	3
139999	predicted	4.55225	3.40268780807011	inhibitor	molregno	139999	CC(C)(C=C)c1[nH]c2ccccc2c1C3=C(O)C(=CC(=O)C3=O)O	527	3
212142	predicted	4.91315647598265	3.73696737099907	inhibitor	molregno	212142	Cl.Oc1ccc(\C=C\2/CNC\C(=C/c3ccc(O)c(O)c3)\C2=O)cc1O	834	4
212142	predicted	4.91315647598265	3.73696737099907	inhibitor	molregno	212142	Cl.Oc1ccc(\C=C\2/CNC\C(=C/c3ccc(O)c(O)c3)\C2=O)cc1O	834	4
643055	predicted	5.0425	4.22188248037207	inhibitor	molregno	643055	Oc1ccc(\C=C\2/CNC\C(=C/c3ccc(O)c(O)c3)\C2=O)cc1O	834	2
1210584	predicted	4.33425	3.16569459204596	inhibitor	molregno	1210584	CC(C)c1ccc(\C=C\2/C=Cc3ccccc23)cc1	7829	3
1178500	predicted	4.33759555194594	3.90530045729928	inhibitor	molregno	1178500	OC(=O)CCC1=Nc2nc(sc2C(=O)N1)N3CCC(CC3)Oc4cc(F)ccc4Br	7659	3
879759	actual	3	5.03476210625921	enhancer	molregno	879759	CC(=O)N1N=C(OC1(C)CC(=O)Nc2ccccc2)c3ccc(Br)cc3	5471	9
2089165	predicted	3.04357322877336	6.71524715991763	enhancer	molregno	2089165	Cl.CN(C\C=C\c1ccc(Br)cc1)Cc2cccc3ccoc23	11605	3
755367	actual	3	5.05217801166507	enhancer	molregno	755367	CN1C(=O)C(O)(CC(=O)c2ccc(C)cc2C)c3cc(Br)ccc13	4958	7
1758040	predicted	3	5.18446398716155	enhancer	molregno	1758040	CN1CCc2c(C1)c3cc(Cl)ccc3n2Cc4cccc(Cl)c4	4199	5
1732908	predicted	4.36480927771128	3.32619814029266	inhibitor	molregno	1732908	CCCc1cc(O)cc2OC(=O)c3c(CCC)c(Cl)c(O)c(Cl)c3Oc12	1808	5
522746	predicted	3.23430253265961	5.28933311805168	enhancer	molregno	522746	F[C@@H]1CCNC[C@H]1c2c([nH]c3cc(Cl)ccc23)c4ccccc4	1023	7
543531	predicted	3.03220093747966	5.53636016118592	enhancer	molregno	543531	Cl.CC(=O)NC1(C2=NCCCN2c3ccccc13)c4cccc(Cl)c4	1228	2
759488	predicted	4.28349821717944	2.80468726291738	inhibitor	molregno	759488	Cc1ccc(CCNC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3)cc1	6202	4
1687730	predicted	4.37523813491876	2.67676966171571	inhibitor	molregno	1687730	CC(C)n1cc(\C=N\Nc2ccc(Cl)c(c2)C(=O)O)c3ccccc13	5770	16
1090781	actual	3	5.05217801166507	enhancer	molregno	1090781	CN(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c2cccc3cccnc23	6506	3
1415289	predicted	4.94076301897077	2.4404010159226	inhibitor	molregno	1415289	CCC(SC1=Nc2ccsc2C(=O)N1CCC(=O)O)C(=O)Nc3ccc(Cl)cc3	6704	2
1471655	predicted	3	5.69148798675632	enhancer	molregno	1471655	Cc1ccc2cc(C3CC(=NN3)c4cc(C)sc4C)c(Cl)nc2c1	8905	2
1471233	predicted	3	5.69148798675632	enhancer	molregno	1471233	Cc1cc(C2=NNC(C2)c3cc4cccc(C)c4nc3Cl)c(C)s1	8905	2
2057357	predicted	3.12856400141138	5.01618890185426	enhancer	molregno	2057357	Cc1ccc(C)n1c2ccccc2NC(=S)Nc3ccc(Cl)cc3	11375	3
1404910	predicted	3	6.23213159218974	enhancer	molregno	1404910	CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3ccccc3Cl	7885	4
1217108	predicted	3.00363383541017	6.35734262869349	enhancer	molregno	1217108	CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3cccc(Cl)c3	7885	4
1231458	predicted	3	6.46625665762924	enhancer	molregno	1231458	CCOC(=O)C1=CCN(C1c2ccccc2)S(=O)(=O)c3ccc(Cl)cc3	7885	2
1416412	predicted	3.02055602777845	6.24111932122411	enhancer	molregno	1416412	CCOC(=O)C1=CCN(C1c2ccc(Cl)cc2)S(=O)(=O)c3ccccc3	7885	3
968020	actual	3	8.99995656838041	enhancer	molregno	968020	CCN(CC)c1ccc2C=C(C(=O)Oc2c1)S(=O)(=O)c3ccc(Cl)cc3	4895	25
95354	predicted	4.45716702083384	2.9292031281751	inhibitor	molregno	95354	OC(=O)\C=C/C(=O)O.Fc1ccc(cc1)C(OCCCc2c[nH]cn2)c3ccc(F)cc3	1491	3
1988685	predicted	3.02645369805433	5.00876279201382	enhancer	molregno	1988685	Cc1nc(c2cnn(C)c2c3ccc(cn3)C(F)F)c4c(ncnn14)N5CCC5	10997	2
16918	predicted	3.47766325421388	5.09385308970746	enhancer	molregno	16918	CC(C)(C)Nc1nc(nc2ccc(cc12)c3ccccc3)C(F)(F)F	1737	6
1970510	predicted	4.79213978548785	3.51025852969471	inhibitor	molregno	1970510	CCN(CC)c1ccc2N=C(NC(=O)c2c1)c3ccccc3C(F)(F)F	10872	5
1035200	actual	3	5.15806815492241	enhancer	molregno	1035200	COc1ccc(NC(=O)Nc2ncn(Cc3cccc(c3)C(F)(F)F)n2)cc1OC	6055	8
874913	actual	3	5.03476210625921	enhancer	molregno	874913	COc1ccccc1NC(=O)C2=C(C)NC(=O)NC2c3ccccc3F	6505	4
391113	predicted	4.36613717701214	3.68436599743512	inhibitor	molregno	391113	COc1cc(ccc1OCC(=O)O)C2=NN(C(C2)c3ccc(F)cc3)C(=S)N	2961	2
150903	predicted	4.50129550898233	3.34059739002013	inhibitor	molregno	150903	CC1=CC(C)(C)Nc2cc3C(O)c4cccc(F)c4c3cc12	1205	2
150904	predicted	4.51669492454953	3.34059739002013	inhibitor	molregno	150904	CC1=CC(C)(C)Nc2cc3C(O)c4cc(F)ccc4c3cc12	1205	2
1745277	predicted	4.32651455288149	2.41541883747849	inhibitor	molregno	1745277	C1CC(CCO1)n2ccc(Nc3ncc4c(nnn4c5ccc6cn[nH]c6c5)n3)n2	9713	2
1007430	predicted	4.28811133704188	3.59550111630241	inhibitor	molregno	1007430	CC1Cc2c([nH]c3ccccc23)C4N1Cc5ccccc45	4181	10
1785680	predicted	4.38982512408829	3.11468924920847	inhibitor	molregno	1785680	CN1CC(c2ccccc2C1)c3cccc4ncccc34	2031	3
1785679	predicted	4.38982512408829	2.66277250425408	inhibitor	molregno	1785679	CN1CC(c2ccc3ncccc3c2)c4ccccc4C1	2031	4
250461	predicted	4.34692140915795	2.8689840991788	inhibitor	molregno	250461	Cc1cc(O)ccc1N2CCc3c(C)nc4ccccc4c23	908	3
946397	actual	3	5.43195909596147	enhancer	molregno	946397	CC(=O)Nc1ccc(cc1)n2c(C)ccc2c3ccccc3	6763	7
149729	predicted	3	5.16285006797265	enhancer	molregno	149729	CC1=CC(C)(C)Nc2ccc3c(Cc4cc(ccc34)[N+](=O)[O-])c12	1205	2
150154	predicted	3	5.22903227266906	enhancer	molregno	150154	CC1=CC(C)(C)Nc2cc3Cc4cc(ccc4c3cc12)[N+](=O)[O-]	1205	2
2010011	predicted	4.31840906174536	2.73691032732019	inhibitor	molregno	2010011	O=C(N1CC2CNCC2C1)c3oc(cc3)C#Cc4ccccc4	11271	3
904395	predicted	4.5015	2.45298468107564	inhibitor	molregno	904395	Cc1ccc(Nc2nc(c(CC(=O)O)s2)c3ccc(C)cc3)cc1	4215	16
973152	actual	5.002	2.00043451177402	inhibitor	molregno	973152	Cc1ccc(cc1)c2nc(Nc3cccc(C)c3)sc2CC(=O)O	4215	20
1679514	predicted	5.19309435799775	2.61725619815473	inhibitor	molregno	1679514	CCc1cc(\C(=N/O)\Cc2ccc3ccccc3n2)c(O)cc1O	4257	14
1699657	actual	3	5.21260809288144	enhancer	molregno	1699657	CCc1ccc(OCC(=O)N\N=C\2/CC(=O)c3ccccc23)cc1	5661	14
914224	actual	5.917	2.00043451177402	inhibitor	molregno	914224	COc1cccc(c1)N2C(=O)CC(N3CCc4ccccc34)C2=O	4971	5
1137821	predicted	4.28249757592501	3.13135637397673	inhibitor	drug	N-P-COUMAROYL SEROTONIN	Oc1ccc(\C=C\C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1	504	6
850822	actual	5.089	2.00043451177402	inhibitor	molregno	850822	Cc1ccc(cc1)c2ccc(CCC(=O)O)n2NC(=O)c3cccs3	4639	9
890425	actual	5.325	2.00043451177402	inhibitor	molregno	890425	Cc1sc2N=C(SCc3ccc(cc3)C(=O)O)N(CC=C)C(=O)c2c1C	5464	8
763014	actual	3	5.30756086282294	enhancer	molregno	763014	Cc1ccc(OCCOc2cccc3ccc(C)nc23)c(c1)[N+](=O)[O-].OC(=O)C(=O)O	6519	14
1367610	predicted	4.03817417626894	5.65034054309623	enhancer	molregno	1367610	COc1ccc(C(=O)C2C(=NN(C2=O)c3ccccc3)C)c(OC)c1	8647	7
983498	actual	5.504	2.00043451177402	inhibitor	molregno	983498	CC(C)(C)N1C(=O)c2ccc(cc2C1=O)C(=O)Nc3ccc(O)cc3	6000	15
815411	actual	3	5.78837041556533	enhancer	molregno	815411	COc1ccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)cc1	5122	29
202182	predicted	3.05804999059345	5.141194273811	enhancer	molregno	202182	C[C@@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O	15	5
201580	predicted	3.09297692102296	5.39260590583562	enhancer	molregno	201580	C[C@H]1[C@@H](Oc2ccc(cc2)C(=O)O)N(C(=O)NCc3ccccc3)C1=O	15	2
837603	actual	5.043	2.00043451177402	inhibitor	molregno	837603	COc1cccc(\C=C\2/SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c1OC	2600	7
735300	actual	3	8.99995656838041	enhancer	molregno	735300	CN1\C(=C/C(=O)COC(=O)c2oc(cc2)[N+](=O)[O-])\C(C)(C)c3ccccc13	5192	12
712871	predicted	4.44275	2.87399999519669	inhibitor	molregno	712871	[Br-].CCCC[n+]1cc2Sc3ccccc3Nc2c4ccccc14	4601	3
1739252	predicted	4.98775	3.02414246735063	inhibitor	molregno	1739252	CCOc1ccc(Nc2cc(C)nc3ccc4nc[nH]c4c23)cc1	9655	2
1201071	predicted	4.33425	3.39805091228733	inhibitor	molregno	1201071	NCCc1cn(Cc2coc(n2)c3cccc4ccccc34)cn1	7677	2
56952	predicted	4.62809783709434	2.81011163503121	inhibitor	molregno	56952	NCCc1c[nH]c2ccc(Cc3onc(n3)c4ccccc4)cc12	617	2
56151	predicted	4.46496968632009	2.81011163503121	inhibitor	molregno	56151	NCCc1c[nH]c2ccc(cc12)c3onc(Cc4ccccc4)n3	605	8
41473	predicted	4.35549250108401	3.06802408092971	inhibitor	molregno	41473	CNC(=O)\C=C(/c1ccccc1)\c2ccc3nc(N)c(C(=O)C)n3c2	2138	2
1984610	predicted	3.1698011778296	6.01972245746958	enhancer	molregno	1984610	C1CC(CCO1)Oc2nccc3[nH]nc(c4cccc5[nH]ccc45)c23	11015	2
1612464	predicted	4.46375580367635	3.55950319897094	inhibitor	molregno	1612464	CN(C)CCN1C(=O)c2cccc3c(ccc(C1=O)c23)n4cccn4	9459	4
1163960	predicted	3.1698011778296	5.50019554007722	enhancer	molregno	1163960	CCc1nc(C)c(\C=C\2/C(=O)N(C)c3ccc(NC(=O)C#C)cc23)[nH]1	7542	4
826294	actual	5.43	2.00043451177402	inhibitor	molregno	826294	O=CC1=C(N=C2C=CC=CN2C1=O)N3CCN(CC3)c4ccccc4	5877	8
1582793	predicted	3.04360602492206	5.11572442128335	enhancer	molregno	1582793	C[C@@H](Nc1nc(cnc1N)c2ccc(C(=O)O)c(O)c2)c3ccccc3	9344	3
2014687	predicted	3.16717253297521	5.08357899890998	enhancer	molregno	2014687	Cc1onc(c1COc2ccc(cn2)C(=O)NC3CC3)c4ccccn4	10973	2
1018519	actual	3	5.23113882538659	enhancer	molregno	1018519	COc1ccc(NC(=O)CSc2nc(N)c(c(O)n2)c3ccccc3)cc1	4873	6
193178	predicted	3.01150033481416	5.0644578149803	enhancer	molregno	193178	OCCNCCNc1ccc2ncnc3c4c(O)ccc(O)c4C(=O)c1c23	1046	4
991125	actual	3	5.95424250943933	enhancer	molregno	991125	Cc1ccc(cc1)C(=O)c2c3ccc(cc3[n+]([O-])n2CCCC(=O)N)[N+](=O)[O-]	4778	8
949848	actual	3	5.62973141792582	enhancer	molregno	949848	COc1ccc(cc1)C(=O)c2c3ccc(cc3[n+]([O-])n2CCCC(=O)N)[N+](=O)[O-]	4778	11
1623497	predicted	3.21490722323356	5.03234903322085	enhancer	molregno	1623497	NC1=Nc2c(C(=O)N1)c(cn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c4oc5ccccc5c4	364	7
951488	actual	3	8.99995656838041	enhancer	molregno	951488	[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2	5328	5
571133	predicted	3.0397940008672	5.46827628951432	enhancer	molregno	571133	CN(C)CC1=Nc2c(sc3ccc(cc23)c4ccc(N)cc4)C(=O)N1	4020	3
847358	actual	3	5	enhancer	molregno	847358	CCCSc1nnc(CSc2nc3ccccc3s2)n1c4ccccc4	5672	10
452733	predicted	4.6985	3.61095107401316	inhibitor	molregno	452733	Cc1cnc(Nc2ccc3NC(=O)Cc3c2)nc1NCc4ccccn4	3740	3
1757177	predicted	3.50183546375201	6.12395097661018	enhancer	molregno	1757177	Cc1cc2ccccc2n1CCNC(=O)c3ccc(cc3)n4cnnn4	9812	4
1265036	predicted	4.439125	3.58507913062354	inhibitor	molregno	1265036	CCOC(=O)\C(=C\c1cc(C)n(c1C)c2cccc(c2)c3nnn[nH]3)\C#N	7959	2
1842480	predicted	4.72667520056473	3.20078401324189	inhibitor	molregno	1842480	NC(=N)c1ccc2[nH]c(CCNC(=O)c3ccc(cc3)n4cnnc4)nc2c1	10070	2
327206	predicted	3.17700206875978	5.28186723579791	enhancer	molregno	327206	Nc1nc(cn2nc(nc12)c3occc3)C(=O)N4CCN(CC4)c5ccncc5	2530	3
753710	predicted	4.35382241853753	2.96323999673815	inhibitor	molregno	753710	OCC1OC(C(O)C(O)C1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O	3561	27
458337	predicted	4.38436744521466	3.13549394211885	inhibitor	drug	MANGIFERIN	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O	3561	9
1278255	predicted	3	6.41635495762429	enhancer	molregno	1278255	COc1cc(CSc2ccc3C(=CC(=O)Oc3c2)C)cc(OC)c1	634	4
119111	predicted	4.31270704928423	2.70405981240759	inhibitor	molregno	119111	CCOC1=C(Oc2cc(OCC)cc(O)c2C1=O)c3ccccc3	779	3
1528629	predicted	4.36628604186795	2.48989591850248	inhibitor	molregno	1528629	Oc1ccc(CC\C=C\C(=O)\C=C\c2ccc(O)c(O)c2)cc1O	9145	2
463964	predicted	3.1030106637777	5.11630786057123	enhancer	drug	CORYMBOSIN	COc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(OC)c(OC)c(OC)c3	1072	2
462309	predicted	3	5.23647204572553	enhancer	molregno	462309	COC1=C(Oc2cc(OC)c(OC)c(O)c2C1=O)c3ccc(OC)cc3	779	4
121196	predicted	3.04731294366536	5.25174169484668	enhancer	drug	RETUSIN	COC1=C(Oc2cc(OC)cc(O)c2C1=O)c3ccc(OC)c(OC)c3	779	13
1786698	predicted	3.14141882600347	5.19218556667768	enhancer	molregno	1786698	COc1ccc(cc1OC)C(CC(=O)c2ccc3OCOc3c2)C(=O)O	9916	2
1140544	predicted	4.50303162053404	3.69435130047869	inhibitor	molregno	1140544	CCN(CC)c1ccc(\C=C\C(=O)c2cc(Br)cc(Br)c2O)cc1	7456	5
1140543	predicted	4.50303162053404	3.22940818116051	inhibitor	molregno	1140543	CCN(CC)c1ccc(\C=C\C(=O)c2cc(Cl)cc(Br)c2O)cc1	7456	5
369352	predicted	4.33425	2.81487656879315	inhibitor	molregno	369352	OC[C@H]1CCCN1S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc(Br)cc3C(=O)O	2813	2
1338442	predicted	3.05993111018833	5.29571255930931	enhancer	molregno	1338442	N[C@@H]1CCCN(C1)C2=Nc3c(Br)c[nH]c3C(=O)N2Cc4ccccc4C#N	8500	7
781280	predicted	3.03181974042434	5.20854165826354	enhancer	molregno	781280	Fc1ccc(cc1S(=O)(=O)N2CCCCCC2)C(=O)Nc3cc(Cl)cc(Cl)c3	6183	7
1705139	predicted	3	5.45750481441002	enhancer	molregno	1705139	Cl.Cl.Cl.Cl.Clc1ccc(Cl)c(Cn2c(CN3CCCC3)nc4ccccc24)c1	4552	2
1705821	predicted	3	5.45750481441002	enhancer	molregno	1705821	Cl.Cl.Cl.Cl.Clc1cc(Cl)cc(Cn2c(CN3CCCC3)nc4ccccc24)c1	4552	2
407855	predicted	4.4818925321799	2.56463442565186	inhibitor	molregno	407855	OC1(CCN(Cc2n[nH]c3ccccc23)CC1)c4ccc(Cl)c(Cl)c4	3066	4
95916	predicted	4.45716702083384	2.9292031281751	inhibitor	molregno	95916	OC(=O)\C=C/C(=O)O.Clc1ccc(cc1)C(OCCCc2c[nH]cn2)c3ccccc3	1491	3
336581	predicted	4.62929081058846	3.76071675220308	inhibitor	molregno	336581	CC(C)c1cc2nc(C)nc(O)c2cc1c3ccc(C)c(Cl)c3	2595	2
336528	predicted	4.62929081058846	3.36529254395664	inhibitor	molregno	336528	CCc1nc(O)c2cc(c3ccc(Cl)cc3)c(cc2n1)C(C)C	2595	2
818560	predicted	3.00583001451237	5.13268170762632	enhancer	molregno	818560	COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c2ccc3OCCOc3c2	5489	3
571937	predicted	3.10016439058128	5.3271703350938	enhancer	molregno	571937	COc1ccc(cc1N)C2=C(Cl)SC(=O)N2c3cc(OC)c(OC)c(OC)c3	4001	5
1357731	predicted	3.23222880999764	5.64359653068331	enhancer	molregno	1357731	OC[C@H]1O[C@H](Oc2ccc(cc2Cl)c3cnc4[nH]ccc4c3)[C@@H](O)[C@@H](O)[C@@H]1O	2631	4
204148	predicted	3	5.6493144116572	enhancer	molregno	204148	Clc1ccc(NC(=O)NCC(=O)Nc2ccc(cc2)N3CCOCC3=O)cc1	78	7
1148164	predicted	3.11880927771128	5.12767488848536	enhancer	molregno	1148164	N[C@@H](CC(=O)N1CCN(C(=O)C1)c2ccccn2)Cc3cc(F)c(F)cc3F	7485	2
1366785	predicted	4.33236872979804	4.93504524209282	both	molregno	1366785	CC1=NC(=O)c2sc(nc2N1Cc3cccc(c3C)C(F)(F)F)N4CCOCC4	8634	8
1986276	predicted	4.284	2.37010085986766	inhibitor	molregno	1986276	CCOc1ccc(nc1)C(=O)Nc2ccc(F)c(c2)[C@@]3(COCC(=N3)N)C(F)F	11056	2
878782	predicted	3.02288635391512	5.00333874297601	enhancer	molregno	878782	COc1ccc(C2C3=C(O)CCCC3=Nc4nc(nn24)C(F)(F)F)c(OC)c1OC	5249	5
253153	predicted	3.05690977545327	5.13043478658022	enhancer	molregno	253153	Fc1ccc(cc1)C(Oc2ccc(cc2)C(F)(F)F)C3CCCNC3	818	4
95915	predicted	4.63762719498235	3.40756410238254	inhibitor	molregno	95915	OC(=O)\C=C/C(=O)O.Fc1ccc(cc1)C(OCCCc2c[nH]cn2)c3ccccc3	1491	3
1221560	predicted	4.81189918969451	4.23406911554319	inhibitor	molregno	1221560	Cc1cc(C)c(C(O)c2nc(c[nH]2)c3cccc(F)c3)c(C)c1	7864	2
1235600	predicted	4.5921875	2.772797431136	inhibitor	molregno	1235600	Cc1cc(C)c(C(O)c2nc(c[nH]2)c3ccccc3F)c(C)c1	7864	2
1222444	predicted	4.33764285714286	3.27741037416135	inhibitor	molregno	1222444	COc1ccc(CC(N)c2csc(NC(=O)Nc3ccc(F)cc3)n2)cc1	7862	4
732226	actual	3	8.99995656838041	enhancer	molregno	732226	CN(C)c1ccc(cc1)C2Nc3cccc4cccc(N2)c34	4665	17
36644	predicted	3	4.99757599493788	enhancer	molregno	36644	CN1CCC(=CC1)c2c[nH]c3ccc(cc23)c4ccncc4	1473	5
3787	predicted	4.36792464347437	6.03376155560808	enhancer	molregno	3787	C(Cc1c[nH]c2ccccc12)NCc3c[nH]c4ccccc34	2166	3
1422052	predicted	4.33425	5.50019554007722	enhancer	molregno	1422052	NCCCCNc1c2ccccc2oc3nc4ccccc4c13	8761	5
1618632	predicted	3.79753702718132	5.01391816857831	enhancer	molregno	1618632	Nc1ccc(CC(=O)N2CCc3c(C2)[nH]c4ccccc34)cc1	840	2
999786	actual	5.381	2.00043451177402	inhibitor	molregno	999786	O=C(N1CCN(CC1)c2ccccc2)c3c[nH]c4ccccc34	5832	7
1072973	predicted	3.34843316395301	6.38870490261562	enhancer	molregno	1072973	CC(C)C(O)(c1ccc2c3CNC(=O)c3ccc2c1)c4c[nH]cn4	7168	4
1072975	predicted	3.1625790817416	6.38870490261562	enhancer	molregno	1072975	CC(C)C(O)(c1ccc2cc3C(=O)NCc3cc2c1)c4c[nH]cn4	7168	3
843157	actual	3	8.99995656838041	enhancer	molregno	843157	Cc1cc(c2NC(C3CC=CC3c2c1C)c4ccccn4)[N+](=O)[O-]	5217	22
1681237	actual	6.717	2.00043451177402	inhibitor	molregno	1681237	CC(C)n1cc(\C=N\Nc2ccc(cc2)C(=O)O)c3ccccc13	5770	16
1141214	predicted	3.04628357275927	5.95850193079734	enhancer	molregno	1141214	CC(=O)Nc1cccc(c1)c2ccc(cc2)C(C)(O)c3c[nH]cn3	7449	3
572565	predicted	5.02375	2.55102158270152	inhibitor	molregno	572565	COc1cc2Cc3c(NCc4ccccc4)n[nH]c3c2cc1OC	4028	2
923548	actual	4.967	2.00043451177402	inhibitor	molregno	923548	NC(=O)C1CCN(CC1)C(=O)N2c3ccccc3Sc4ccccc24	4857	6
734118	actual	3	5.21260809288144	enhancer	molregno	734118	CC(C)CN1C(=O)C(=C(O)c2ccccc12)C(=O)Nc3ccncc3	333	10
844250	predicted	4.41128530095678	2.82129893981646	inhibitor	molregno	844250	OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc3ccccc3	6817	3
813578	actual	3	5.19426522798427	enhancer	molregno	813578	CN(CC(=O)Nc1ccccc1C)S(=O)(=O)c2cccc3cccnc23	6134	3
870206	actual	5.122	2.00043451177402	inhibitor	molregno	870206	COc1ccc(C)cc1NC(=O)C2=Cc3c(CO)cnc(C)c3OC2=N	654	4
215338	predicted	4.59742464347437	3.06765720573966	inhibitor	molregno	215338	COC(=O)CC(=O)Nc1cccc(OCc2nc3ccccc3n2C)c1	1463	4
919646	actual	3	5.05217801166507	enhancer	molregno	919646	OC1CCCN(C1)C(=O)c2cc(COc3ccc4ncccc4c3)on2	5628	7
886053	actual	3	5.03476210625921	enhancer	molregno	886053	COc1cccc(c1)C(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2	6856	5
391110	predicted	4.36613717701214	3.35487371429122	inhibitor	molregno	391110	COc1cc(ccc1OCC(=O)O)C2=NN(C(C2)c3ccccc3)C(=S)N	2961	2
1008391	predicted	5.86515198496183	2.84180047368629	inhibitor	molregno	1008391	COc1ccc(CC(=O)N2CCN=C2SCc3cccc(c3)[N+](=O)[O-])cc1	6046	12
1009121	actual	8.337	2.00043451177402	inhibitor	molregno	1009121	COc1ccc(CC(=O)N2CCN=C2SCc3ccc(cc3)[N+](=O)[O-])cc1	6046	12
818897	actual	5.923	2.00043451177402	inhibitor	molregno	818897	COc1ccc(cc1)N(C)S(=O)(=O)c2cccc(c2)C(=O)Nc3nc(C)cs3	6611	6
1494676	predicted	3.1649484781577	5.07286614431888	enhancer	molregno	1494676	CCCOC(=O)c1ccc(OCc2nc3cc(ccc3n2C)[N+](=O)[O-])cc1	9018	2
391111	predicted	4.76735622803514	3.09514080272474	inhibitor	molregno	391111	COc1cc(ccc1OCC(=O)O)C2=NN(C(C2)c3ccc(O)cc3)C(=S)N	2961	2
1530710	predicted	3.16396527448288	5.39277778904184	enhancer	molregno	1530710	CS(=O)(=O)c1ccc(cc1[N+](=O)[O-])C(=O)NCC(=O)N2CCc3ccccc3C2	5296	5
240919	predicted	3.3192477567494	5.48723452246794	enhancer	molregno	240919	C[C@@H](\N=C(/S)\Nc1ccc(C)cn1)c2cccc3ccccc23	1089	2
240851	predicted	3.3192477567494	5.35604573254185	enhancer	molregno	240851	C[C@H](\N=C(/S)\Nc1cccc(C)n1)c2cccc3ccccc23	1089	2
922060	actual	3	5.62973141792582	enhancer	molregno	922060	[Br-].Cc1ccc(cc1)C(=O)C[n+]2ccc(cc2)c3nnc4CCCn34	5411	8
1588822	predicted	4.90525	2.80363967313946	inhibitor	molregno	1588822	NCCCNc1ccn2ncc(c3ccc4ccccc4c3)c2n1	9383	3
832359	predicted	4.42390414855904	3.21695550434919	inhibitor	molregno	832359	CN(C)C(=O)c1ccc(cc1)c2nccc(NCc3cccnc3)n2	7006	4
1139744	predicted	4.3490082810238	4.70262125044337	inhibitor	molregno	1139744	O=C1Nc2ccccc2/C/1=N/NC(=S)Nc3ccc(cc3)N4CCOCC4	7434	4
979924	predicted	3	5.31522237675331	enhancer	molregno	979924	CCN(C(=O)c1ccncc1)C2=C(N)N(Cc3ccccc3)C(=O)NC2=O	3744	2
1230594	predicted	3.00345010044425	5.02476765798288	enhancer	molregno	1230594	COCCn1c(SCC(=O)Nc2ccc3[nH]c(O)nc3c2)nc4ccccc14	7843	2
239363	predicted	3.25368107213702	5.21843186790655	enhancer	molregno	239363	CN(C)CCN1Nc2c3cc(OC(=O)C)ccc3nc4c(ccc1c24)[N+](=O)[O-].CS(=O)(=O)O	862	2
2094822	predicted	4.43862745713203	2.72775093809844	inhibitor	molregno	2094822	COc1cc(NS(=O)(=O)c2ccc(NCc3cnc4N=C(N)NC(=O)c4n3)cc2)nc(OC)n1	11676	3
149809	predicted	4.385	3.51090771436067	inhibitor	molregno	149809	CC1=CC(C)(C)Nc2cc3C(O)c4ccccc4c3cc12	1205	2
2091271	predicted	4.4575	3.21704533019517	inhibitor	molregno	2091271	Cc1ccccc1c2cc(ccc2C)C(=O)N3CC=CC3	2551	2
864812	actual	3	8.99995656838041	enhancer	molregno	864812	Cl.CN(C)CCc1cc2OCOc2c3c1ccc4ccccc34	3460	21
469263	predicted	3.02365023046352	5.64867451682412	enhancer	molregno	469263	CN(C)CCc1cc2OCOc2c3c1ccc4ccccc34	3460	12
337009	predicted	3.21570012771955	5.28337770746969	enhancer	molregno	337009	CCCCOC(=O)c1[nH]c2ccccc2c1Sc3ccccc3	2597	17
997445	actual	3	5.01737409606942	enhancer	molregno	997445	OCc1ccc(OCCCOc2cccc3cccnc23)cc1	6822	4
359635	predicted	5.37475	2.3993300642866	inhibitor	molregno	359635	OC(=O)c1ccc2c(C3CCCCC3)c([nH]c2c1)c4cocc4	2757	3
1001083	actual	3	5.05217801166507	enhancer	molregno	1001083	CN1\C(=C/C(=O)COC(=O)c2occc2)\C(C)(C)c3ccccc13	5192	7
1957094	predicted	4.28975	2.98192224344638	inhibitor	molregno	1957094	CCO[C@@H](CC(=O)O)c1ccc(Oc2noc3c(C)cccc23)cc1	10793	2
1610645	predicted	5.13828510450294	3.24551375855016	inhibitor	molregno	1610645	COc1cc(cc(OC)c1OC)C(=O)c2cc3cc(N)cc(OC)c3s2	9436	22
1011320	actual	3	5.0871501757189	enhancer	molregno	1011320	COc1ccc(cc1)C(=O)CC(=O)C(=O)Nc2cc(OC)ccc2OC	5787	5
747752	actual	3	5.0871501757189	enhancer	molregno	747752	COc1cccc(c1)C(=O)CC(=O)C(=O)Nc2cc(OC)ccc2OC	5787	10
734461	actual	3	5.17609125905568	enhancer	molregno	734461	Cl.CN(C)Cc1ccccc1Sc2cccc3ccccc23	5203	16
1110844	predicted	3.00070396139324	5.23173552726976	enhancer	molregno	1110844	Cl.CN1CCC(=C(c2ccccc2)c3ccc(Br)cc3)CC1	7242	6
1110844	predicted	3.00070396139324	5.23173552726976	enhancer	molregno	1110844	Cl.CN1CCC(=C(c2ccccc2)c3ccc(Br)cc3)CC1	7242	6
410060	predicted	3.27120923331335	5.08314674328192	enhancer	molregno	410060	NC(C(=O)N1CCN(CC1)c2ccc3[nH]ncc3c2)c4ccc(Br)cc4	3090	5
1229087	predicted	3	5.13786596719583	enhancer	molregno	1229087	CC(C)OC(=O)c1c(NC(=O)C2CCC2)scc1c3ccc(Br)cc3	7816	5
379391	predicted	4.42091614881098	3.0571761178435	inhibitor	drug	3-BROMOBOLDINE	COc1cc2c(C[C@@H]3N(C)CCc4c(Br)c(O)c(OC)c2c34)cc1O	2652	8
263071	predicted	4.33425	2.18667388785895	inhibitor	molregno	263071	C[C@]1(CCCN1S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)N[C@@H](Cc3cccs3)C(=O)O	186	4
795271	actual	3	5.41017446508905	enhancer	molregno	795271	CCOC(=O)N1CCN(CC1)C(=O)c2oc(CS(=O)(=O)c3c(Cl)cccc3Cl)cc2	606	9
64502	predicted	3.21394275135049	5.05049492715203	enhancer	molregno	64502	CNC(=O)COc1ccc(Cl)cc1CNC(=O)CN2C(=CC(=C(N)C2=O)C(F)(F)F)C	790	5
1705817	predicted	4.4045	4.29371314541332	inhibitor	molregno	1705817	Cl.Cl.Cl.Clc1cccc(Cn2c(CN3CCCC3)nc4ccccc24)c1	4552	2
1704926	predicted	4.4045	4.06733754482353	inhibitor	molregno	1704926	Cl.Cl.Cl.Clc1ccccc1Cn2c(CN3CCCC3)nc4ccccc24	4552	2
1705140	predicted	4.4045	5.30587704056282	enhancer	molregno	1705140	Cl.Cl.Cl.Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1	4552	18
831827	predicted	3.00290366355195	5.00631270643534	enhancer	drug	CLEMIZOLE	Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1	4552	18
407856	predicted	4.4211113264189	3.43573357785111	inhibitor	molregno	407856	OC1(CCN(Cc2n[nH]c3ccccc23)CC1)c4ccc(Cl)cc4	3066	4
868611	actual	3	4.98262590393058	enhancer	molregno	868611	CC1CCCN(C1)C(=O)c2cc3c(nn(C)c3s2)c4ccc(Cl)cc4	5150	7
1273384	predicted	3.47559217316452	5.70222925568512	enhancer	molregno	1273384	Nc1nc(Cl)c(\C=C\c2cccc(c2)C#N)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n1	8021	3
1273383	predicted	3.47559217316452	5.70222925568512	enhancer	molregno	1273383	Nc1nc(Cl)c(\C=C\c2ccc(cc2)C#N)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n1	8021	3
1059483	predicted	3	5.08476529948397	enhancer	molregno	1059483	Clc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(c1)c4ccccc4	7118	4
546735	predicted	5.325	2.00043451177402	inhibitor	molregno	546735	Br.Oc1cc2C(CN(CC=C)CCc2c(Cl)c1O)c3ccccc3	19	26
1087695	actual	3	5.50060235056919	enhancer	molregno	1087695	COc1ccccc1CN(C)C(=O)C2(CC2)c3ccc(Cl)cc3	7421	4
986628	predicted	4.33410984316004	2.7400135842235	inhibitor	molregno	986628	COc1ccc(cc1F)C(=O)N2CCCC(C2)Nc3ccc(F)cc3	5725	4
752779	actual	3	5.06963592814139	enhancer	molregno	752779	FC(F)S(=O)(=O)c1cccc(NC(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)c1	5128	12
2035665	predicted	4.97871968632008	2.69717386061016	inhibitor	molregno	2035665	CC(CF)Oc1cc(F)ccc1Nc2ncnc3sc(C(=O)NCCO)c(C)c23	11012	2
1843337	predicted	4.64250580367635	3.03795019190728	inhibitor	molregno	1843337	FC(F)(F)CN1CCC(CC1)NC(=O)c2ccc(Oc3ccccc3)nc2	10073	2
1762940	predicted	3.35340547737812	5.31877494582255	enhancer	molregno	1762940	[I-].C[N+]12CCC(CC1)(CC2)OC(=O)Nc3ncsc3c4cccc(c4)C(F)(F)F	9907	4
2032924	predicted	4.54242184974149	3.57978950616338	inhibitor	molregno	2032924	CN(C)Cc1ccc(Nc2ncc3C(=O)C(=C(N)N(CC(F)(F)F)c3n2)C(=O)N)cc1	11116	2
51776	predicted	3.11143215596615	5.26684780948623	enhancer	molregno	51776	CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1	6193	8
957821	actual	3	5.32735893438633	enhancer	molregno	957821	CN1CCC(CC1)Oc2ccccc2Sc3ccc(cc3)C(F)(F)F.OC(=O)C(=O)O	5451	9
1462154	predicted	3.01453534164069	4.98759873069776	enhancer	molregno	1462154	CCOP(=O)(OCC)C(NC(=O)c1ccccc1C(F)(F)F)c2ccccc2F	8878	2
1150639	predicted	4.38025	3.80417264454702	inhibitor	molregno	1150639	CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccncc4	4199	3
1150628	predicted	4.38025	3.04559074592572	inhibitor	molregno	1150628	CN1CCc2c(C1)c3cc(F)ccc3n2CCc4ccccn4	4199	3
1150633	predicted	4.38025	3.04559074592572	inhibitor	molregno	1150633	CN1CCc2c(C1)c3cc(F)ccc3n2CCc4cccnc4	4199	3
2030615	predicted	3.13708158152148	5.22220038113714	enhancer	molregno	2030615	CC(C)(C)NS(=O)(=O)c1ccccc1c2cnc(c(F)c2)c3cnc(N)nc3	11219	2
1059484	predicted	3	6.69894828852623	enhancer	molregno	1059484	Fc1cc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3)cc(c1)c4ccccc4	7118	4
213876	predicted	5.25290647598265	2.44011791974698	inhibitor	molregno	213876	CS(=O)(=O)O.Oc1ccc(cc1)C2CN(CC=C)CCc3c(F)c(O)c(O)cc23	19	3
649562	predicted	4.50348183052253	2.73115141514811	inhibitor	molregno	649562	OC(=O)C(=O)O.OC1(CCN(Cc2c[nH]c3ncccc23)CC1)c4ccc(I)cc4	3066	5
1137792	predicted	3	5.13151548659487	enhancer	molregno	1137792	CC1=C2OCCCCCN3C(=O)C(O)(c4cc(I)ccc34)C2(C)SC1=O	7439	2
1243283	predicted	3.159	5.73471811253801	enhancer	molregno	1243283	C[N+](C)(C)c1ccc(\C=C\2/C=Cc3ccccc23)cc1	7835	2
1094849	predicted	4.5039862255081	3.65175401543861	inhibitor	molregno	1094849	CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c5ccc6ccccc6c5	4966	5
818356	predicted	4.49528413074342	3.43290099393262	inhibitor	drug	MEBHYDROLIN NAPHTHALENESULFONATE	CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c5cccc6c(cccc56)S(=O)(=O)O	4966	5
2058369	predicted	4.56209387507519	3.24811389758513	inhibitor	molregno	2058369	O=C(CCCCCc1ccccc1)c2nc3ccccc3[nH]2	11405	2
1403009	predicted	4.65030449591495	2.72320165099565	inhibitor	molregno	1403009	COc1ccccc1c2c[nH]c(n2)C(O)c3cccc(C)c3C	7864	2
977570	predicted	4.84169049862138	3.27899589163445	inhibitor	molregno	977570	CCN(C1N(C(=O)C)c2ccccc2C1=O)c3cccc(C)c3	6738	5
1114016	actual	5.118	2.00043451177402	inhibitor	molregno	1114016	Oc1ccc(CCNC(=O)CCc2c[nH]c3ccccc23)cc1	7298	2
415490	predicted	4.33425	3.2926988339231	inhibitor	molregno	415490	C[S+]([O-])c1ccc(CC2(O)N3CCCN=C3c4ccccc24)cc1	1471	2
1012630	actual	6.085	2.00043451177402	inhibitor	molregno	1012630	CN(C)c1ccc(CN(Cc2occc2)C(=O)c3occc3)cc1	6713	9
198940	predicted	4.299	3.58925708933967	inhibitor	molregno	198940	COc1cc(NCc2ccc3ccccc3n2)cc(OC)c1OC	1766	8
1698605	actual	3	5.54967192186827	enhancer	molregno	1698605	COc1ccc(OCC(=O)N\N=C\2/CCCc3ccccc23)cc1	5661	9
950996	actual	3	5.2498774732166	enhancer	molregno	950996	COc1ccc(CNC(=O)c2ccc(cc2)N3CCCC3=O)cc1	4267	5
1108262	predicted	5.77634567090507	3.2282348768168	inhibitor	molregno	1108262	CCOC(=O)C1=CC[C@@H]2N(C)C1C(=O)c3c2n(C)c4ccccc34	784	3
854201	actual	3	5.34748739690298	enhancer	molregno	854201	COCCN1C(=Nc2ccccc2C1=O)SCCOc3ccccc3	5153	10
1495473	predicted	3.09431891676999	5.03605087764543	enhancer	molregno	1495473	CNC(=O)\C(=N\OC)\c1ccccc1Oc2cccc(OCC=C)c2	9007	6
803300	predicted	3.04626251386454	4.98105488958659	enhancer	molregno	803300	COc1ccc(cc1)c2oc(C)c(CSCC(=O)NCc3occc3)n2	4766	15
1161791	predicted	4.46127114907421	3.30727727822638	inhibitor	molregno	1161791	COc1cccc(c1)c2sc(N)nc2c3cc(OC)c(OC)c(OC)c3	2994	8
1275642	predicted	4.35183941989419	3.12308482614419	inhibitor	molregno	1275642	COc1ccc2nc(Sc3cc(OC)c(OC)c(OC)c3)ccc2c1N	8015	4
798213	actual	3	5.10473535052001	enhancer	molregno	798213	CCN1C(=O)c2c3CCCCc3sc2N=C1SCc4oc(cc4)C(=O)OC	6087	6
168677	predicted	4.4105	3.02757924078637	inhibitor	molregno	168677	CC(Cc1ccccc1)(C(=O)NO)C(=O)NCc2ccc(cc2)C(=O)O	2280	2
1057266	predicted	3.06855305387583	5.27612102160132	enhancer	molregno	1057266	[O-][N+](=O)c1oc(cc1)C(=O)OCC(=O)N(CC2CCCO2)Cc3ccccc3	7099	2
1731864	predicted	3.19479998202158	5.88300958828358	enhancer	molregno	1731864	Cc1ccc2nc(NCCCN)c3c4ccccc4[nH]c3c2c1	2831	7
496273	predicted	4.797	3.27355784466025	inhibitor	molregno	496273	CN1CCN(CC1)c2cnc3cccc(c4ccccc4)c3n2	788	2
1731871	predicted	3.10129635980823	5.55340063418962	enhancer	molregno	1731871	Cn1c2ccccc2c3c(NCCCN)nc4ccccc4c13	9615	8
1353766	predicted	3.17589963781937	5.70435333727369	enhancer	molregno	1353766	Cn1c2ccccc2c(NCCCN)c3c4ccccc4nc13	8594	8
1731851	predicted	5.00006907837506	5.88300958828358	both	molregno	1731851	NCCCCNc1nc2ccccc2c3[nH]c4ccccc4c13	9617	7
162226	predicted	3.30013241021659	5.07563588045782	enhancer	molregno	162226	CCCN1CCCC12c3ccccc3c4nc(O)c5nccn5c24	759	12
248232	predicted	3.06787222753515	5.14760250813592	enhancer	molregno	248232	CN(C)CCCNc1ccc2ncn3c4ccccc4C(=O)c1c23	2287	3
1986608	predicted	3.05121879790794	5.05570614890767	enhancer	molregno	1986608	C[C@@H](Oc1cc(cc2ncccc12)c3cnn(C)c3)[C@H]4CNC(=O)C4	10953	2
1180893	predicted	4.91305602777845	2.90373649280259	inhibitor	molregno	1180893	Cc1nc2ccc(NCC[N+](C)(C)[O-])c3C(=O)c4ccccc4n1c23	770	3
1700952	actual	5.793	2.00043451177402	inhibitor	molregno	1700952	C\C(=N/NC(=O)c1cccc(c1)N2CCCC2=O)\c3ccc(N)cc3	4938	9
743555	actual	5.686	2.00043451177402	inhibitor	molregno	743555	[O-][N+](=O)c1cccc(CN2CCN(CC2)c3cccc4[nH]ccc34)c1	65	10
1216859	predicted	4.43678029986457	3.08355796997507	inhibitor	molregno	1216859	CN(C)Cc1csc(NC(=O)Nc2ccccc2Oc3ccccc3)n1	7855	5
630834	predicted	3.16762182520717	8.00746372775879	enhancer	molregno	630834	[Cl-].CN(C)C(=O)Oc1ccc(cc1)c2cn3c(NC(=O)C)cccc3[n+]2C	4402	2
630918	predicted	3.16762182520717	8.00746372775879	enhancer	molregno	630918	[Cl-].CN(C)C(=O)Oc1cccc(c1)c2cn3c(NC(=O)C)cccc3[n+]2C	4402	2
233434	predicted	3.08630648161269	5.55925362218932	enhancer	molregno	233434	COc1cc(OC)c(cc1NC(=O)C)c2nc(C)c([nH]2)c3cccnc3	184	2
1076022	predicted	3.19794668271283	6.15601667511292	enhancer	molregno	1076022	COc1ccc(cc1)c2cc(nc(C)c2CN)C(=O)Nc3cc(C)on3	7191	2
2014566	predicted	3.16717253297521	5.01131999536544	enhancer	molregno	2014566	CC(C)NC(=O)c1ccc(OCc2c(C)onc2c3ccncc3)nc1	10973	2
995717	predicted	4.40525511300481	5.5846715264431	enhancer	molregno	995717	Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)NCc4ccccc4	6930	2
1988413	predicted	3.0853646631799	6.01017807385137	enhancer	molregno	1988413	CNC(=O)c1cccc(c1)c2n[nH]c3ccnc(OC4CCOCC4)c23	11015	2
776331	actual	3	8.99995656838041	enhancer	molregno	776331	COc1ccc2c(CCc3c2onc3C(=O)NCCCn4ccnc4)c1	4899	10
1960431	predicted	3.09034554807745	5.44359159551871	enhancer	molregno	1960431	CO[C@@H]1CCN2[C@@H](C1)c3c(NC(=O)Nc4ccccn4)cccc3C2=O	10807	4
1441677	predicted	4.36360878606778	3.10126781476532	inhibitor	molregno	1441677	COc1cccnc1NC(=O)Nc2cccc3C(=O)N4CCCCC4c23	8830	4
1788911	predicted	3	5.05044981157686	enhancer	molregno	1788911	O=C(NCc1occc1)N2CCC(CC2)c3onc(n3)c4ccccc4	9932	2
864683	actual	5.95	2.00043451177402	inhibitor	molregno	864683	CCSc1nnc(NC(=O)c2cccc(c2)S(=O)(=O)N(C)c3ccc(C)cc3)s1	5032	7
502	predicted	3.11847774854187	5.40300837269741	enhancer	molregno	502	CN1CCN2CC(c3ccc(cc3)[N+](=O)[O-])c4ccc(cc4C2C1)[N+](=O)[O-]	682	2
563138	predicted	3	5.22450003553153	enhancer	molregno	563138	CC(C)NS(=O)(=O)c1ccc(NC(=O)CC2=NNC(=O)c3ccccc23)cc1	3802	3
385223	predicted	4.32353747105408	2.84604593687604	inhibitor	molregno	385223	NC(=N)NCCC[C@@H](NC(=O)c1oc(cc1)c2csc3ccccc23)C(=O)O	2919	2
1236073	actual	3	6.19497660321606	enhancer	molregno	1236073	COc1ccc(NC(=O)CNC(=O)N2CC(=O)Nc3ccccc23)cc1OC	7281	3
165197	predicted	4.37159959999419	3.12602654485062	inhibitor	molregno	165197	COc1ccc(cc1)S(=O)(=O)N(C)c2c(Cn3ccnc3)cccc2C(=O)NO	2150	5
1151589	predicted	4.459	2.65097478712745	inhibitor	molregno	1151589	COc1cc(cc(OC)c1OC)C2C3=C(COC3=O)Nc4nc(SC)nc(N)c24	6787	3
961273	actual	6.39	2.00043451177402	inhibitor	molregno	961273	CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)NC(C)c3ccc(cc3)S(=O)(=O)N	6564	6
1020304	actual	6.327	2.00043451177402	inhibitor	molregno	1020304	CC(=O)c1cccc(Oc2cc(NN3CCCCC3)c(cc2[N+](=O)[O-])[N+](=O)[O-])c1	6587	13
779942	predicted	5.49525	2.57192439733098	inhibitor	molregno	779942	CC(=O)c1ccccc1Oc2cc(NN3CCCCC3)c(cc2[N+](=O)[O-])[N+](=O)[O-]	6587	16
1684916	actual	3	5.0871501757189	enhancer	molregno	1684916	CC(=O)Nc1ccc(cc1)S(=O)(=O)\N=C\2/SCCN2S(=O)(=O)c3ccc(NC(=O)C)cc3	5211	10
1416069	predicted	4.37302598521866	3.54954264315603	inhibitor	molregno	1416069	NC(c1ccccc1)c2csc(NC(=O)NCCc3ccccc3)n2	8719	3
383834	predicted	3.03750612633917	5.08415068482847	enhancer	molregno	383834	Nc1nccc2scc(c3ccc(NC(=O)NC4CCCC4)cc3)c12	2910	2
1820558	predicted	3.33519008147023	6.23592780649011	enhancer	molregno	1820558	Cc1c[nH]c2ncnc(N3CCN4C(C3)CN(C4=O)c5ccccc5)c12	9855	2
943545	actual	3	5.45425837176016	enhancer	molregno	943545	CC(OC(=O)c1cccc(c1)n2cnnn2)C(=O)Nc3ccc(cc3)N(C)C	6582	2
412089	predicted	3.08466875296368	5.15978021088574	enhancer	molregno	412089	CC1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4nc(cs4)C(=O)NCCN	3119	2
2006624	predicted	4.47443319210992	3.81163065975005	inhibitor	molregno	2006624	CCOC(=O)c1nc(NC(=O)c2ccc3cc4C(=O)NCCCn4c3n2)cn1C	11201	2
2093373	predicted	3	5.43226079447661	enhancer	molregno	2093373	Nc1ncnc2c1c(C#N)c(NCc3ccccc3)n2[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O	541	2
1753255	predicted	3	6.08545157531361	enhancer	molregno	1753255	NC1=NC(=O)C2=C(NCC(=N2)CSc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1	21	2
2092674	predicted	4.828	3.22304896795749	inhibitor	molregno	2092674	C[C@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4	11646	4
2092686	predicted	4.828	3.24663483140307	inhibitor	molregno	2092686	C[C@@H](Nc1nccc(Nc2cc([nH]n2)C3CC3)n1)c4ccc5[nH]ccc5n4	11646	2
1430295	predicted	3.03367464347437	6.49617862622758	enhancer	molregno	1430295	CN1CCN(CC1)c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2	4798	2
239328	predicted	4.34707036013076	3.20550782354344	inhibitor	molregno	239328	NC(=N)c1ccc2[nH]c(CCCc3nc4cc(ccc4[nH]3)C(=N)N)nc2c1	144	2
600185	predicted	4.67852536435616	3.1430091962567	inhibitor	molregno	600185	Oc1ccc2CCCC\C=C\Cc3ccc(Oc1c2)cc3	4234	3
1731995	predicted	3.36037556005677	5.50019554007722	enhancer	molregno	1731995	COc1cc(cc(OC)c1OC)C(=O)\C=C\c2ccccc2SC	294	2
1002758	actual	3	5.0871501757189	enhancer	molregno	1002758	C\C=C(/C)\C(=O)OC(C)(C)[C@H]1Cc2cc3C=CC(=O)Oc3cc2O1	7209	4
1528628	predicted	4.33806312421339	2.82853496611363	inhibitor	molregno	1528628	O[C@@H](CCc1ccc(O)cc1)CC(=O)\C=C\c2ccc(O)c(O)c2	9146	2
1356565	predicted	5.156	2.5591526400288	inhibitor	drug	LASIONECTRIN	CCC[C@@H]1C[C@H]2OC(=O)c3c(O)c4c(O)cc(OC)cc4cc3[C@H]2O1	8604	2
614060	predicted	4.28882207971191	3.23149808589646	inhibitor	drug	DIDEMETHYLTETRAHYDROCURCUMIN	Oc1ccc(CCC(=O)CC(=O)CCc2ccc(O)c(O)c2)cc1O	4281	3
956805	predicted	3	4.98803629322286	enhancer	molregno	956805	C[C@H](Br)CN(C[C@H](C)Br)c1ccc2c(Cc3ccccc23)c1	5267	6
286940	predicted	3	5.0233698738595	enhancer	molregno	286940	CN(C)CCCc1c([nH]c2ccccc12)c3cccc(Br)c3	1051	3
61981	predicted	4.42285978429427	2.41325293966448	inhibitor	molregno	61981	COc1ccc(Br)cc1CCc2ccccc2C3=NCCCN3	1416	3
243756	predicted	4.16927148398381	5.19134688331071	enhancer	molregno	243756	CC(C)(C)N[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13	206	4
244418	predicted	4.16927148398381	5.21565105522076	enhancer	molregno	244418	CC(C)(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13	206	4
946461	actual	3	5.01737409606942	enhancer	molregno	946461	Clc1ccc(OCCCC(=O)N2CCN(CC2)c3ccccn3)c(Cl)c1	5016	16
520876	predicted	3.09167094737698	6.68968830866677	enhancer	molregno	520876	Cc1c(OCc2ccc(Cl)c(Cl)c2)cccc1C3CCNCC3	3700	2
341802	predicted	3.11758742350104	5.43094100220981	enhancer	molregno	341802	COc1c(Cl)cc2CCN(C)CCc3ccccc3Cc2c1Cl	2624	5
1011214	actual	3	5.36797678529459	enhancer	molregno	1011214	COc1ccccc1C2CCN(Cc3ccc(Cl)cc3Cl)CC2	4760	5
28944	predicted	3	5.20781195282548	enhancer	molregno	28944	Clc1cc(Cl)cc(COCC2(CCNCC2)c3ccccc3)c1	990	2
788523	actual	3	5.0871501757189	enhancer	molregno	788523	Cl.Clc1ccc(OCCOCCN2CCc3ccccc3C2)c(Cl)c1	5001	14
862990	actual	5.401	2.00043451177402	inhibitor	molregno	862990	COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(C)cc3Cl	4456	7
1245840	actual	3	5.14017870316504	enhancer	molregno	1245840	COc1ccc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)cc1OC	7804	3
1106533	predicted	4.42896155900763	3.36218910049192	inhibitor	molregno	1106533	Cc1ccc(cc1NS(=O)(=O)c2ccc(Cl)c(c2)C(=O)O)S(=O)(=O)N3CCCCC3	6604	2
147032	predicted	4.456	2.49868549846735	inhibitor	molregno	147032	OCc1cnn2cccc(CN3CCN(CC3)c4ccc(Cl)cc4)c12	241	4
2009231	predicted	4.28828556662677	4.02716085423982	inhibitor	molregno	2009231	CN(C)C(=O)c1cc2NC(=O)c3cnc(C4CCCCC4)n3c2cc1Cl	11064	3
724502	actual	3	8.99995656838041	enhancer	molregno	724502	CCn1c(nc2ccccc12)N3CCN(CC3)S(=O)(=O)c4ccc(Cl)cc4	5838	12
923816	actual	3	5	enhancer	molregno	923816	CCC(C)(N(N=O)c1ccccc1Cl)c2nnnn2c3c(C)cccc3C	4835	12
564696	predicted	4.37153653766815	3.37487244752505	inhibitor	molregno	564696	CCCCCN1C(=O)CN(C)c2ncc(cc12)c3ccc(F)c(F)c3	3888	2
1413035	predicted	4.813125	2.00043451177402	inhibitor	molregno	1413035	Fc1ccc(CNC(=O)CN2CCN(CC2)c3ccc(F)cc3)cc1	2406	3
325989	predicted	3	5.13733426202536	enhancer	molregno	325989	N[C@@H](CC(=O)N1CCc2oc(nc2C1)C3CC3)Cc4cc(F)ccc4F	2519	3
552201	predicted	3.23308832492276	5.40690305636248	enhancer	molregno	552201	Cl.CN1CCN(Cc2c(F)cc3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O)CC1	1388	7
664257	predicted	3.23308832492276	5.59095115733755	enhancer	molregno	664257	CN1CCN(Cc2c(F)cc3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O)CC1	1388	7
1985458	predicted	4.4315	3.33055651558294	inhibitor	molregno	1985458	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[C@H](CN)C4	10932	4
2003931	predicted	3.18563384778825	5.14425552863645	enhancer	molregno	2003931	CC1(C)OCC(=N[C@](C)(c2cc(Nc3cccnc3)ccc2F)C1(F)F)N	11252	3
1981589	predicted	4.4315	3.31779307840667	inhibitor	molregno	1981589	Cn1ncc(NC(=O)c2nc(sc2N)c3ccncc3F)c1N4CCC(N)CC(F)(F)C4	10933	2
1981605	predicted	4.4315	3.31779307840667	inhibitor	molregno	1981605	Cn1ncc(NC(=O)c2nc(sc2N)c3ccncc3F)c1N4CC[C@H](N)CC(F)(F)C4	10933	2
1981606	predicted	4.4315	3.31779307840667	inhibitor	molregno	1981606	Cn1ncc(NC(=O)c2nc(sc2N)c3ccncc3F)c1N4CC[C@@H](N)CC(F)(F)C4	10933	2
1981487	predicted	4.60205594807468	3.31779307840667	inhibitor	molregno	1981487	Cn1ncc(NC(=O)c2nc(sc2N)c3ncccc3F)c1N4CC[C@H](N)CC(F)(F)C4	10933	2
1981496	predicted	4.60205594807468	3.31779307840667	inhibitor	molregno	1981496	Cn1ncc(NC(=O)c2nc(sc2N)c3ncccc3F)c1N4CC[C@@H](N)CC(F)(F)C4	10933	2
1981598	predicted	4.4315	3.31779307840667	inhibitor	molregno	1981598	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cncc3F)c1N4CC[C@H](N)[C@@H](F)CC4	10933	2
1981621	predicted	4.4315	3.31779307840667	inhibitor	molregno	1981621	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cncc3F)c1N4CC[C@@H](N)[C@H](F)CC4	10933	2
1744314	predicted	3	5.27687501682725	enhancer	molregno	1744314	Cl.CN(C)C(C)(C)c1ccc(cc1)C(F)(F)C(F)(F)c2ccccc2	9689	2
1110555	actual	4.861	2.00043451177402	inhibitor	molregno	1110555	Fc1ccc(cc1)N2CCN(CC2)C(=O)CCc3ccccc3	7202	2
363721	predicted	5.06932413844295	2.7888307870576	inhibitor	molregno	363721	C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccc(F)cc2	2782	2
363727	predicted	4.4754829612694	3.54346362216312	inhibitor	molregno	363727	C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccccc2F	2782	2
889707	actual	3	5.12240640009291	enhancer	molregno	889707	COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c3ccc(F)cc3)cc1	6097	7
1168538	predicted	3.54407714520241	4.98440393709861	enhancer	molregno	1168538	Oc1cc(cc(C(=O)NCc2ccc(F)cc2)c1O)S(=O)(=O)N3CCCCC3	6604	3
1559852	predicted	3.63424593634377	4.98198893530565	enhancer	molregno	1559852	C[C@@]1(N=C(N)[C@H]2CCCCN12)c3cccc(c3)c4cncc(F)c4	9220	2
251811	predicted	4.42784944686292	3.09205589063066	inhibitor	molregno	251811	CCCNC(=O)N1N=C(c2ccc(N)cc2)c3cc(F)ccc3C1C	2229	5
716985	predicted	3.4869140714851	5.16299332995556	enhancer	molregno	716985	CCO\N=C\1/CN(CC1\C(=N/O)\N)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	4615	5
2059331	predicted	3.01453534164069	5.39671661108798	enhancer	molregno	2059331	OC(=O)CCNc1nc(cc(n1)n2nccn2)N3CCN(CC3)c4ccc(F)cc4	11395	2
2059337	predicted	3.01453534164069	5.39671661108798	enhancer	molregno	2059337	OC(=O)CCNc1nc(cc(n1)n2ccnn2)N3CCN(CC3)c4ccc(F)cc4	11395	2
107923	predicted	3.06179779589115	5.20099310900889	enhancer	molregno	107923	CCCCc1nc2ccccc2n1Cc3cc(C)c(O)c(I)c3	1126	2
425986	predicted	5.05241666666667	3.68482720172686	inhibitor	molregno	425986	CCCCc1ccc(cc1)c2nnc(c3ccccc3)n2C	3302	3
2007020	predicted	4.32966808333535	2.82952790591717	inhibitor	molregno	2007020	Cc1[nH]nc2NC3=C([C@@H](c4ccccc4)c12)C(=O)CC(C)(C)C3	11256	6
520727	predicted	4.39341734738604	4.7933334192176	inhibitor	molregno	520727	Cc1c(OCc2cccc(c2)C#N)cccc1N3CCNCC3	3699	2
218635	predicted	3.02180301246103	6.23073608780532	enhancer	molregno	218635	CN(C)Cc1ccc(cc1)C2(O)N3CCN=C3c4ccccc24	25	2
1785965	predicted	4.137	5.3094953757832	enhancer	molregno	1785965	CN1CCCN2Cc3cc(OCc4ccccc4)ccc3N=C12	9879	3
1093119	actual	5.756	2.00043451177402	inhibitor	molregno	1093119	CCN(CCNC(=O)c1ccc(cc1)C#N)c2cccc(C)c2	7325	5
1966266	predicted	4.39531950372091	3.84059977028154	inhibitor	molregno	1966266	CCN(CC)c1ccccc1CC2=NNC(=O)c3ccccc23	10851	2
343234	predicted	4.69973500216801	3.02543508439949	inhibitor	molregno	343234	CCN(CC)C1N=C(c2ccccc2)c3ccccc3NC1=O	2637	2
447297	predicted	4.63665130855959	2.64233610984015	inhibitor	molregno	447297	COc1ccc(cc1)C2C(=C(N)NC3=C2C(=O)CC(C)(C)C3)C#N	3342	2
290505	predicted	3.16312815077426	6.21324932517644	enhancer	molregno	290505	CN(C)CCCOc1nn(C(=O)c2ccccc2)c3ccccc13	1825	2
1699602	actual	7.55	2.00043451177402	inhibitor	molregno	1699602	CCCn1c2ccc(cc2c3cc(ccc13)\C(=N\O)\C)\C(=N/O)\C	5174	8
130180	predicted	3	5.17424415790804	enhancer	molregno	130180	Cc1nc2sc3CC4(CCc3c2c5ncn(CC6CC6)c15)OCCO4	1379	17
704462	predicted	4.72608333333333	3.85723543787965	inhibitor	molregno	704462	Cl.COc1cc(cc(N)c1OC)c2ncoc2c3ccc(cc3)N(C)C	4548	3
114396	predicted	3.19042472678348	5.93841209628357	enhancer	molregno	114396	CN1C(=O)c2cccnc2N(CC(=O)OC(C)(C)C)c3ccccc13	2061	2
1683359	actual	3	5.0871501757189	enhancer	molregno	1683359	COc1ccccc1N2CCN(CC2)\N=C\c3ccc(cc3)C(=O)O	5919	8
777237	predicted	6.911	2.00043451177402	inhibitor	molregno	777237	Oc1ccc(cc1)N2CCN(CC2)C3CC(=O)N(Cc4cccs4)C3=O	4855	20
819251	actual	3	8.99995656838041	enhancer	molregno	819251	CCOc1ccc2nc(NC(=O)CN3C(=O)C4CCCCC4C3=O)sc2c1	6517	6
1316656	actual	3	6.38021124171161	enhancer	molregno	1316656	COc1ccc(cc1OC)C(=O)NCC(=O)N\N=C\C(=C\c2occc2)\C	4848	14
991389	predicted	4.413541875271	2.43862282919981	inhibitor	molregno	991389	Cc1ccc(C)c(c1)S(=O)(=O)Nc2ccc(cc2)S(=O)(=O)Nc3onc(C)c3C	6430	5
920328	actual	3	5.26884531229258	enhancer	molregno	920328	Cc1ccc(NC(=O)COC(=O)c2oc(cc2)[N+](=O)[O-])cc1S(=O)(=O)N3CCCCC3	6169	11
1273296	predicted	5.50585388241154	3.07987815440926	inhibitor	molregno	1273296	O=C(CCN1CCCC1)NN2c3ccccc3Sc4ccccc24	8018	3
1273288	predicted	4.43488768808084	2.4269363220073	inhibitor	molregno	1273288	O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24	8019	3
2079302	predicted	4.33425	2.9543622318488	inhibitor	molregno	2079302	Cc1ccc(Nc2nnc(s2)c3ccc(cc3)C(C)(C)C)cc1	2854	2
1272923	predicted	3.00013458085459	5.35412158384043	enhancer	molregno	1272923	Cc1ccc(Cn2c(nc3ccccc23)C4CNCCS4)cc1	7995	6
968830	actual	5.636	2.00043451177402	inhibitor	molregno	968830	C(N1CCC(=NNc2nc3ccccc3[nH]2)CC1)c4ccccc4	6130	12
936762	predicted	3.04770008311012	6.64435794589202	enhancer	molregno	936762	CN(C)Cc1ccccc1c2cncnc2NCc3cccnc3	5263	8
1970010	predicted	4.348050401777	3.73545507321235	inhibitor	molregno	1970010	NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(n3)N4CCCCC4	10874	6
1846181	predicted	4.37129601516042	2.7664194859337	inhibitor	molregno	1846181	COc1ccccc1CNc2cc(nc(n2)c3nccn3C)C4CC4.OC(=O)C(F)(F)F	10088	5
1981779	predicted	4.6401247863663	2.52617972152463	inhibitor	molregno	1981779	COc1ccc(cn1)C2=Cc3c(C)nc(N)nc3N(CCC4CC4)C2=O	11120	2
630837	predicted	3.25789867609193	5.46615351455829	enhancer	molregno	630837	[Cl-].CNC(=O)Nc1cccc2[n+](C)c(cn12)c3ccc(OC(=O)N(C)C)cc3	4402	2
160221	predicted	3.89184101796465	5.6665561438234	enhancer	molregno	160221	CC1=NC(=C(C#N)C(=O)N1CC(=O)O)N2CCN(Cc3ccccc3)CC2	534	2
863438	actual	3	5.47712125471966	enhancer	molregno	863438	CN(C)CCCNc1ccc(cc1[N+](=O)[O-])c2nnc(O)c3ccccc23	5811	7
194240	predicted	3.35194477099898	5.71699155291442	enhancer	molregno	194240	CCN(CC)CCN1Nc2c3cc(O)ccc3nc4c(ccc1c24)[N+](=O)[O-]	1556	3
1833666	predicted	3.34088495924063	5.09989572322134	enhancer	molregno	1833666	Nc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc(cs3)c4ccccc4	8483	2
1833667	predicted	3.05290739610867	5.42723807527071	enhancer	molregno	1833667	Nc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3ncc(s3)c4ccccc4	8483	2
1682748	actual	5.293	2.00043451177402	inhibitor	molregno	1682748	CN(C)c1ccc(NC(=O)C\C(=N\NC(=O)c2ccc(cc2)[N+](=O)[O-])\C)cc1	6005	9
1213738	predicted	4.32920532420874	2.92125917279787	inhibitor	molregno	1213738	CCOC(=O)c1noc2ncnc(N3CCN(CC3)c4ccccc4OC)c12	7900	5
2031920	predicted	3.1509704393486	5.18042939719159	enhancer	molregno	2031920	OC(=O)CCCn1cc(nn1)c2cccc3C(=O)C=C(Nc23)N4CCOCC4	10906	2
196661	predicted	3	5.17120066246884	enhancer	molregno	196661	Nc1nc(O)c2N(C\C=C\c3ccccc3)C(=O)N(C4OC(CO)[C@@H](O)[C@H]4O)c2n1	541	2
1290245	actual	3	5.21260809288144	enhancer	molregno	1290245	CC(C)(C)NC(=O)CCN(\N=C\c1oc(cc1)[N+](=O)[O-])C2=NS(=O)(=O)c3ccccc23	4920	15
795409	predicted	3.19684797677964	6.08545157531361	enhancer	molregno	795409	NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)N1	21	11
75155	predicted	3.19684797677964	6.08545157531361	enhancer	drug	DIHYDROFOLIC ACID	NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1	21	5
1752214	predicted	3.19684797677964	6.08545157531361	enhancer	molregno	1752214	NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)CN2)C(=O)N1	21	2
1122355	predicted	4.3595	2.47149442515811	inhibitor	molregno	1122355	Br.COc1cccc(c1)[C@@H]2CN3CCC[C@H]3c4ccccc24	1340	4
1122348	predicted	4.3595	2.62840814655469	inhibitor	molregno	1122348	Br.COc1ccc2[C@@H](CN3CCC[C@H]3c2c1)c4ccccc4	1340	4
867338	actual	5.428	2.00043451177402	inhibitor	molregno	867338	Cl.O=C(C(CN1CCCC1)c2ccccc2)c3ccccc3	5674	29
2091272	predicted	4.4575	3.63767447774406	inhibitor	molregno	2091272	Cc1ccccc1c2cc(ccc2C)C(=O)N3CCCC3	11617	2
552251	predicted	8.032	2.00043451177402	inhibitor	molregno	552251	Cl.CCCN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34	645	37
552251	predicted	8.032	2.00043451177402	inhibitor	molregno	552251	Cl.CCCN1CCc2cccc3c2[C@H]1Cc4ccc(O)c(O)c34	645	37
690984	predicted	4.54670264758948	3.09671951113834	inhibitor	molregno	690984	Oc1ccc2[C@@H]3CNCC[C@H]3[C@@H](Cc2c1O)c4ccccc4	4496	8
1492011	predicted	3	5.3521991526217	enhancer	molregno	1492011	C[C@@H](Cc1ccccc1)SC(=O)[C@@H](C)NC(=O)c2ccccc2	8991	2
363629	predicted	3.02314178637964	5.08694573863851	enhancer	molregno	363629	Cc1ccc(cc1C)C2SCCN2C(=O)OCc3ccccc3	2779	2
1115105	actual	3	5.06963592814139	enhancer	molregno	1115105	Cl.COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45	902	3
1115105	actual	3	5.06963592814139	enhancer	molregno	1115105	Cl.COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CCN3C)c45	902	3
1011616	actual	3	4.98262590393058	enhancer	molregno	1011616	Cl.COc1ccc2C(=NCCc2c1)Cc3ccc(OC)c(OC)c3	5092	11
1279468	predicted	4.30597956326345	3.17992405544495	inhibitor	molregno	1279468	Cl.COc1cc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2cc1O	2652	3
1279469	predicted	4.30597956326345	3.39550388676159	inhibitor	molregno	1279469	Cl.COc1cc2C[C@H]3N(CCc4cc(OC)c(O)cc34)Cc2cc1O	2652	2
446089	predicted	3.10771276960235	5.09995079670541	enhancer	drug	SARCOCAPNIDINE	COc1ccc2C[C@@H]3N(C)CCc4ccc(OC)c(Oc2c1O)c34	2652	3
1957066	predicted	3.28491549835725	5.4337289094685	enhancer	molregno	1957066	CCOC(CC(=O)O)c1ccc(NC(=O)c2ccccc2C)cc1	10794	2
30835	predicted	4.33597774854187	3.6226083736229	inhibitor	molregno	30835	CC(CS)C(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1	1612	2
347874	predicted	3.19684797677964	5.03054590253919	enhancer	molregno	347874	COC(=O)C1=C(C2c3ccccc3SC12C(=O)OC)N4CCCCC4	2683	2
347880	predicted	3.19684797677964	5.03054590253919	enhancer	molregno	347880	COC(=O)C1=C([C@@H]2c3ccccc3S[C@]12C(=O)OC)N4CCCCC4	2683	2
347875	predicted	3.19684797677964	5.03054590253919	enhancer	molregno	347875	COC(=O)C1=C([C@H]2c3ccccc3S[C@@]12C(=O)OC)N4CCCCC4	2683	2
1606185	predicted	4.46860622803514	2.50176375054002	inhibitor	molregno	1606185	Cc1ccc(cc1)S(=O)(=O)Nc2ccc(OC3CCCC3)cc2C(=O)O	9418	2
1780475	predicted	4.44015574152242	3.26422253448348	inhibitor	molregno	1780475	COC(=O)CCCNC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O	9924	3
471589	predicted	4.32892464347437	3.05126112352693	inhibitor	molregno	471589	Cl.CNCCC[C@H](c1cccs1)c2cccc3ccccc23	3402	4
471588	predicted	4.32892464347437	3.12517943822402	inhibitor	molregno	471588	Cl.CNCCC[C@@H](c1cccs1)c2cccc3ccccc23	3402	4
1632441	predicted	3.18418660355376	5.29202215877656	enhancer	molregno	1632441	CN(CCBr)P(=O)(OC[C@H]1O[C@H](C[C@@H]1O)C2C=C(F)C(=O)NC2=O)On3nnc4ccccc34	866	2
1332971	predicted	3.04628357275928	5.08369208243659	enhancer	molregno	1332971	CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCN4CCOCC4)cc3	8471	3
1838930	predicted	3.03367464347437	5.30199855572253	enhancer	molregno	1838930	CC(C)CNc1nccc(NCc2sc(nc2C)c3ccc(Br)cc3)n1	10054	3
1527107	predicted	3.22381616237	5.20930144837259	enhancer	molregno	1527107	CC1CCCCC1OC2=C(Br)C(=O)NC(=C2)Cc3ccccc3	9123	2
187119	predicted	3.05054976921507	5.07589368620525	enhancer	molregno	187119	CCCN(CCO)c1cc(C)nc2c(nn(C)c12)c3ccc(Cl)cc3Cl	427	2
840506	actual	3	5.21260809288144	enhancer	molregno	840506	CC1(C)C(C=C(Cl)Cl)C1C(=O)N(Cc2ccccc2Cl)C3CCS(=O)(=O)C3	5679	8
811857	actual	3	8.99995656838041	enhancer	molregno	811857	CC1(C)C(C=C(Cl)Cl)C1C(=O)N(Cc2cccc(Cl)c2)C3CCS(=O)(=O)C3	5679	3
1108445	actual	5.479	2.00043451177402	inhibitor	molregno	1108445	Cc1ccc(NC2CCCN(C2)C(=O)c3ccnc(Cl)c3)cc1C	5725	2
364724	predicted	4.42528867192685	3.10775464144964	inhibitor	molregno	364724	Cc1cccc(Cl)c1NC(=O)CN2CCC(CC2)c3ccccn3	2793	2
75803	predicted	4.37688327773858	2.62584311757092	inhibitor	molregno	75803	Cc1cccc(c1)C(=O)NCN2CCN(CC2)c3ccccc3Cl	124	4
76365	predicted	5.10194317695756	2.12127456338507	inhibitor	molregno	76365	Cc1ccc(cc1)C(=O)NCN2CCN(CC2)c3ccccc3Cl	124	4
981996	actual	3	5.01737409606942	enhancer	molregno	981996	Clc1ccc(cc1)C2(CCC2)c3oc(CCC(=O)N4CCCC4)nn3	5908	9
803533	actual	3	5.23113882538659	enhancer	molregno	803533	Clc1ccccc1CN2C=CC=C(NC(=O)NC3CCCCC3)C2=O	5421	9
903006	actual	3	5	enhancer	molregno	903006	CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c3ccc(C)c(Cl)c3	5132	2
1055460	predicted	4.44321903879489	3.37368777425366	inhibitor	molregno	1055460	N[C@H](Cc1ccc(Cl)cc1)C(=O)N2CCN(CC2)c3ncnc4CS(=O)(=O)Cc34	7090	2
632936	predicted	3	5.01871413909919	enhancer	molregno	632936	Clc1cccc(c1)c2ccccc2COCC3CCNCC3	4396	2
2025556	predicted	4.4683361666707	2.80904753063795	inhibitor	molregno	2025556	CC(C)[C@H](CO)NCc1nc(ccc1F)C(=C)c2ccc(F)cc2	11032	2
2029662	predicted	4.4683361666707	2.00043451177402	inhibitor	molregno	2029662	CC(C)[C@H](CO)NCc1nc(\C=C\c2cccc(F)c2)ccc1F	11032	2
1981484	predicted	4.4315	3.34212971259401	inhibitor	molregno	1981484	Cn1ncc(NC(=O)c2nc(sc2N)c3ccccn3)c1N4CC[C@H](N)CC(F)(F)C4	10933	2
1981485	predicted	4.4315	3.34212971259401	inhibitor	molregno	1981485	Cn1ncc(NC(=O)c2nc(sc2N)c3ccccn3)c1N4CC[C@@H](N)CC(F)(F)C4	10933	2
541765	predicted	3.14705336056982	5.26202446866383	enhancer	molregno	541765	CC(Cc1ccc(C)cc1)NCC(O)c2cccc(c2)C(F)(F)F.OC(=O)\C=C\C(=O)O	3928	2
540750	predicted	3.14705336056982	5.26202446866383	enhancer	molregno	540750	C[C@H](Cc1ccc(C)cc1)NC[C@H](O)c2cccc(c2)C(F)(F)F.OC(=O)\C=C\C(=O)O	3928	2
1114100	actual	3	5.01737409606942	enhancer	molregno	1114100	Fc1cc(CNC(=O)C2CCC(=O)N(C2)C3CCCC3)cc(c1)C(F)(F)F	7229	4
856229	predicted	6.704	2.00043451177402	inhibitor	molregno	856229	CC(=O)N1CCN(CC1)c2ccc(NCc3ccc(F)cc3)cc2	4819	19
2083747	predicted	4.61703624273781	3.64571777086439	inhibitor	molregno	2083747	CCN(CC1=CC(=O)N2C(=C(C)SC2=N1)CCCO)c3ccc(F)cc3	11539	4
835524	actual	7.506	2.00043451177402	inhibitor	molregno	835524	CC(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(=O)NCCc2ccc(F)cc2	6548	1
326111	predicted	4.74628773972201	2.43063748359231	inhibitor	molregno	326111	CC[C@H](C)Nc1nccc(n1)C2=C(C(=O)N(C)N2C)c3ccc(F)cc3	2522	2
676582	predicted	4.6475	3.53438651259128	inhibitor	molregno	676582	O.Cl.C[C@H](N)C(=O)N[C@@H]1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	1408	10
676587	predicted	4.6475	3.50362154126569	inhibitor	molregno	676587	O.Cl.C[C@H](N)C(=O)N[C@H]1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	1408	11
676581	predicted	4.6475	3.50362154126569	inhibitor	molregno	676581	O.Cl.C[C@H](N)C(=O)NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	1408	10
676588	predicted	4.6475	3.57162831998542	inhibitor	molregno	676588	O.Cl.C[C@@H](N)C(=O)NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	1408	10
252785	predicted	3	5.21723036909679	enhancer	molregno	252785	Cc1ccc(OC(C2CCCNC2)c3ccc(F)cc3)cc1	818	4
1979885	predicted	3.20508552453606	4.98646887895917	enhancer	molregno	1979885	Cc1cc(CCC(C)(C(=O)NO)S(=O)(=O)C)ccc1c2ccc(F)cc2	11125	2
1979882	predicted	3.11251837901751	4.98646887895917	enhancer	molregno	1979882	Cc1cc(ccc1CCC(C)(C(=O)NO)S(=O)(=O)C)c2ccc(F)cc2	11125	2
236311	predicted	3.38359274556366	5.50019554007722	enhancer	molregno	236311	Ic1cccc(COCC2(CCNCC2)c3ccccc3)c1	990	2
1366894	predicted	3.04232591688693	5.05309379767912	enhancer	molregno	1366894	CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncc4c(N)n[nH]c4n3)c2)n[nH]1	8643	2
590024	predicted	3	5.42144236291248	enhancer	molregno	590024	[I-].Cc1c2[nH]c3ccccc3c2c4CCC(C)(C)Cc4[n+]1C	4158	9
2053334	predicted	4.66836388280456	3.58915440954074	inhibitor	molregno	2053334	COc1cccc(c1)C(=O)N2CCN(CC2)c3ccc(C)cc3	6917	2
803043	actual	3	5.36797678529459	enhancer	molregno	803043	Cc1ccccc1OCCCCn2c(CO)nc3ccccc23	6026	8
741136	predicted	4.57123587760152	2.30357438226642	inhibitor	molregno	741136	CN(C)c1ccc(CNC(=O)C2COc3ccccc3C2)cc1	5935	4
848991	actual	4.373	2.00043451177402	inhibitor	molregno	848991	COc1ccccc1CC(=O)Nc2ccccc2N3CCCC3	6845	8
942162	actual	4.873	2.00043451177402	inhibitor	molregno	942162	COc1ccccc1C(=O)Nc2ccc(cc2)N3CCCCC3	5937	17
305886	predicted	4.53865384327759	4.16336658520466	inhibitor	molregno	305886	CCc1c(C)nc(O)c(N(C)C)c1C(=O)c2cccc(C=C)c2	2384	2
926986	actual	5.188	2.00043451177402	inhibitor	molregno	926986	O=C(CCC(=O)c1cccs1)Nc2ccc(cc2)N3CCCCC3	5888	15
1175524	predicted	4.33956736688524	2.85662603385384	inhibitor	molregno	1175524	CC(C)(CCCOc1ccc(cc1)N=Nc2ccccc2)C(=O)O	2075	2
854441	predicted	6.168	2.00043451177402	inhibitor	molregno	854441	COc1cc(SC)ccc1C(=O)N2CCN(CC2)c3ccc(O)cc3	4456	16
110587	predicted	3	5.63219812775641	enhancer	molregno	110587	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C(/C)\C[n+]3ccccc3	1210	5
886168	actual	3	5.15806815492241	enhancer	molregno	886168	COc1ccccc1C2CCN(CC2)c3ccc(c(OC)c3)[N+](=O)[O-]	6181	11
742187	actual	3	8.99995656838041	enhancer	molregno	742187	COc1ccc(OC)c(NS(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2)c1	6354	8
2095421	predicted	4.49717098483671	2.39942763770313	inhibitor	molregno	2095421	CCOC(=O)c1c2CCCCc2sc1\N=C\3/SC(CC(=O)O)C(=O)N3CC=C	11674	3
1011468	predicted	5.632	2.00043451177402	inhibitor	molregno	1011468	COc1ccc(cc1)S(=O)(=O)N2CCN(CC(=O)c3ccc(O)c(O)c3)CC2	6786	14
1093573	actual	7.008	2.00043451177402	inhibitor	drug	MEPAZINE ACETATE	CN1CCCC(CN2c3ccccc3Sc4ccccc24)C1.CC(=O)O	7329	7
1093573	actual	7.008	2.00043451177402	inhibitor	drug	MEPAZINE ACETATE	CN1CCCC(CN2c3ccccc3Sc4ccccc24)C1.CC(=O)O	7329	7
509402	predicted	3.06072289966665	5.87045999255843	enhancer	molregno	509402	[Cl-].CN(C)c1ccc2nc3ccc(cc3[o+]c2c1)N4CCCCC4	3478	7
45036	predicted	3	5.32139672158973	enhancer	molregno	45036	CCN1\C(=C\C2=[N+](CC)CCS2)\S\C(=C/3\Sc4ccccc4N3C)\C1=O.CC(=O)[O-]	1166	5
45036	predicted	3	5.32139672158973	enhancer	molregno	45036	CCN1\C(=C\C2=[N+](CC)CCS2)\S\C(=C/3\Sc4ccccc4N3C)\C1=O.CC(=O)[O-]	1166	5
1012194	actual	5.923	2.00043451177402	inhibitor	molregno	1012194	Cl.C(Nc1ccc2c(c1)ncn2C3CCCCC3)c4ccccn4	5546	19
1999075	predicted	3	5.15347941350558	enhancer	molregno	1999075	CC1CN(CCN1)c2ccc3c(C)nn(c4ccccc4)c3c2	11043	2
546504	predicted	4.62616518860805	3.91336010625224	inhibitor	molregno	546504	Cl.NCCNCCCNC(=O)c1ccc2nc3ccccc3cc2c1	1930	4
546436	predicted	4.61845125981483	3.65339866729797	inhibitor	molregno	546436	Cl.NCCNCCCNC(=O)c1cccc2cc3ccccc3nc12	1930	4
1016347	predicted	4.38762259808534	3.64763998865479	inhibitor	molregno	1016347	CC(C)CC(=O)NCc1nc2cccnc2n1Cc3ccccc3	6174	3
1243321	actual	3	5.21260809288144	enhancer	molregno	1243321	CN1C[C@@H]2C[C@H](N3CCC[C@@]23C1=O)c4cccn4c5ccccn5	8322	4
1996706	predicted	4.29372718523608	3.58236376723139	inhibitor	molregno	1996706	COc1ccncc1c2ccnc3[nH]c(cc23)C4CCN(C)CC4	7840	2
1173500	predicted	3.05290739610867	5.42434527037637	enhancer	molregno	1173500	CN1N=C(C=CC1=O)c2ccc(cc2)C(=O)N3CCN4CCC[C@H]4C3	7605	2
1223794	actual	3	6.50965047954658	enhancer	molregno	1223794	COc1ccc(cc1)C2C(=C(N)N(N(C)C)C3=C2C(=O)CCC3)C#N	5693	3
1100972	actual	3	8.99995656838041	enhancer	molregno	1100972	COc1cccc(c1)C2C(=C(N)N(N(C)C)C3=C2C(=O)CCC3)C#N	5693	3
739022	predicted	4.446158081185	2.9909277965177	inhibitor	molregno	739022	COc1ccc(cc1)C(=O)N2CCC3(CC2)CN(C3)c4ncccn4	5251	4
1307553	predicted	3.34980345926544	5.41363673704592	enhancer	molregno	1307553	Cl.COc1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)[N+](=O)[O-]	2037	59
1149195	predicted	4.39902042113057	3.62319810231058	inhibitor	molregno	1149195	CCOC(=O)c1ccc(nc1)N2CCN(CC2)C(=O)Nc3ccccc3	7511	2
1009128	actual	3	5.01737409606942	enhancer	molregno	1009128	CN1C(=O)N(C)C(=O)C2(Cc3cc(NC(=O)C)ccc3N4CCCC24)C1=O	5241	12
1012854	actual	6.418	2.00043451177402	inhibitor	molregno	1012854	CCN(CC)c1ccc(NS(=O)(=O)c2oc(cc2)c3ccc(O)nn3)c(C)c1	6785	3
2015755	predicted	4.41125	3.75434567944117	inhibitor	molregno	2015755	CC(C)(O)C1CN(CCO1)c2cccc3cc(ccc23)S(=O)(=O)Nc4ncns4	11173	2
229777	predicted	3.42728810022534	5.12782015307655	enhancer	molregno	229777	CN1CCN(CC1)c2c(C)c3N(C=C(C(=O)O)C(=O)c3cc2[N+](=O)[O-])C4CC4	98	8
927777	actual	5.454	2.00043451177402	inhibitor	molregno	927777	CC(NC(=O)c1ccc(N2CCCC2)c(c1)[N+](=O)[O-])c3ccc(cc3)S(=O)(=O)N	6618	4
942752	actual	3	5.17609125905568	enhancer	molregno	942752	CC(C)NC(=O)c1sc2nc3CCN(C)Cc3c(c4cccs4)c2c1N	6293	5
1998076	predicted	3.19732159831645	4.98819565480478	enhancer	molregno	1998076	CC(=O)N1CCCCC(C1)Nc2ncccc2c3cnc4[nH]ccc4n3	11267	3
1982314	predicted	3	5.47641570403873	enhancer	molregno	1982314	Cc1cccn2cc(CCNC(=O)c3c(cnn3C)C(=O)N4CCC4)nc12	751	2
731741	predicted	3	5.53862020807634	enhancer	molregno	731741	CCOc1ccc2nc(NC3=NCN(Cc4occc4)CN3)nc(C)c2c1	6964	3
1748578	predicted	4.64504509797667	3.33929655749254	inhibitor	molregno	1748578	CCNC(=O)Nc1nc2cc(c(NC3CCOCC3)nc2s1)c4cccnc4	9722	3
1548864	predicted	3.21490722323356	5.16422709545314	enhancer	molregno	1548864	Nc1nc(NC2Cc3ccccc3C2)nc4c1ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O	67	4
837680	predicted	3	5.1915050702292	enhancer	molregno	837680	O=C(CN(Cc1occc1)C(=O)Cn2nnc(n2)c3cccs3)NCC4CCCO4	6998	2
1534133	predicted	3.02720122840508	5.00798643327579	enhancer	molregno	1534133	CC(CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N)c4ccccc4	271	2
177473	predicted	4.38796529365335	2.57816859108106	inhibitor	molregno	177473	OC(=O)CCCCCSc1ccc(Cc2ccccc2)cc1	521	2
56109	predicted	3.00460013392567	5.714524011886	enhancer	molregno	56109	CC(C)COC(=O)SCCOc1ccc(Oc2ccccc2)cc1	2016	2
462901	predicted	4.55426577180288	2.88609675916657	inhibitor	drug	THANNILIGNAN	COc1ccc(CC(O)(CO)C(=C)Cc2ccc(O)cc2)c(O)c1	3458	3
1174673	predicted	4.60709135676008	2.64898452714868	inhibitor	molregno	1174673	O[C@@H](CCc1ccc(O)c(O)c1)CC(=O)CCc2ccc(O)cc2	4360	2
389215	predicted	3.18753063169585	5.16258667942938	enhancer	molregno	389215	CN1CCC(CCNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1	2946	2
730572	actual	3	5.10473535052001	enhancer	molregno	730572	CCc1cccc(C)c1NC(=O)CN(C)Cc2ccc(Br)cc2	5668	9
176488	predicted	4.35058267535227	2.62389583735098	inhibitor	molregno	176488	CCC(N1CC[C@H]1[C@H](N)c2cccc(Cl)c2)c3ccccc3	6	5
176533	predicted	4.35058267535227	2.62389583735098	inhibitor	molregno	176533	CCC(N1CC[C@H]1[C@@H](N)c2cccc(Cl)c2)c3ccccc3	6	5
1071217	predicted	3	5.06215351164839	enhancer	molregno	1071217	Clc1cccc(CNC2CCN(Cc3ccccc3)CC2)c1	7155	2
805765	actual	3	5.2498774732166	enhancer	molregno	805765	COc1cc(Cl)ccc1OCc2onc(c2)C(=O)N(C)CC3CCCCO3	5939	10
748340	actual	6.613	2.00043451177402	inhibitor	molregno	748340	Clc1ccc(N2CCCC2)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c1	6940	5
1273375	predicted	3.16673228081425	5.30065979013874	enhancer	molregno	1273375	COc1cccc(\C=C\c2c(Cl)nc(N)nc2N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c1	8021	3
1273374	predicted	3.16673228081425	5.30065979013874	enhancer	molregno	1273374	COc1ccc(\C=C\c2c(Cl)nc(N)nc2N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc1	8021	3
1273376	predicted	3.16673228081425	5.30065979013874	enhancer	molregno	1273376	COc1ccccc1\C=C\c2c(Cl)nc(N)nc2N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O	8021	3
368377	predicted	4.49316808333535	3.74875208806114	inhibitor	molregno	368377	C[C@H](N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O)C(=O)NCCN	2808	2
869185	predicted	3.01292648762201	5.45352671526694	enhancer	molregno	869185	CCCc1nc(SC)ncc1C(=O)N2CCN(CC2)c3ccc(Cl)cc3	6872	5
1535362	predicted	3.04915212790925	5.24128457439785	enhancer	molregno	1535362	CN(C)c1ncnc2c1ncn2[C@H]3CN(Cc4ccc(Cl)cc4)C[C@@H](CO)O3	9163	2
404721	predicted	4.4360065827344	2.87871671050102	inhibitor	molregno	404721	CC(C1=C(C)C(=O)NC(=N1)N2CCCC(C)C2)c3c(F)cccc3F	3043	2
404722	predicted	4.49009749182531	2.87871671050102	inhibitor	molregno	404722	CC(C1=C(C)C(=O)NC(=N1)N2CCC(C)CC2)c3c(F)cccc3F	3043	3
2025526	predicted	4.45870980361756	2.83213431190781	inhibitor	molregno	2025526	CC(C)[C@H](CO)NCc1nc(ccc1F)N2Cc3ccc(F)cc3C2	11228	2
2025527	predicted	4.45870980361756	2.74305742296936	inhibitor	molregno	2025527	CC(C)[C@H](CO)NCc1nc(ccc1F)N2Cc3cccc(F)c3C2	11228	2
404544	predicted	4.45794081060808	3.18174626960481	inhibitor	molregno	404544	CN(C1CCCCC1)C2=NC(=C(C)C(=O)N2)Cc3c(F)cccc3F	3044	2
1138520	predicted	4.13563682227218	5.37329614289073	enhancer	molregno	1138520	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(NCCCN3CCOCC3)c(F)c12	7431	3
2029733	predicted	4.30316860122545	3.0045468891564	inhibitor	molregno	2029733	CC(C)[C@@H](CO)NCc1nc(CCc2ccc(F)c(F)c2)ccc1F	11032	2
66266	predicted	4.50865007256188	2.40580399449798	inhibitor	molregno	66266	FC(F)(F)c1cccc(c1)N2CCN(CCN3C(=O)C4CCCN4C3=O)CC2	715	6
1632443	predicted	3.18418660355376	5.01332508790856	enhancer	molregno	1632443	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(Oc2oc(cc2)[N+](=O)[O-])N3CCCCC3)C4C=C(F)C(=O)NC4=O	866	2
915568	predicted	4.86851767082034	2.68311455575737	inhibitor	molregno	915568	CC1=NCC[N@@+]1(CCc2ccccc2)Cc3ccccc3	7065	2
1244754	actual	3	5.06963592814139	enhancer	molregno	1244754	[Br-].CCOc1ccc(cc1)[N+]2=C3CCCCN3C(O)(C2)c4cccs4	7796	2
276461	predicted	3.62337003083103	5.57520304203788	enhancer	molregno	276461	CN1CCN(CC1)C2c3cccnc3COc4ccc(C)cc24	539	6
839053	predicted	6.244	2.00043451177402	inhibitor	molregno	839053	CC(=O)N1CCN(CC1)c2ccc(NCc3ccccc3)cc2	4819	16
1018903	predicted	4.73364583333333	2.7328666878805	inhibitor	molregno	1018903	Cc1ccc(cc1)C(=O)NCN2CCN(CC2)c3ccccc3	124	3
970717	predicted	4.87457449218389	2.82431692046172	inhibitor	molregno	970717	CCc1ccc(NC(=O)N2CCN(CC2)c3ccccc3)cc1	555	6
1008109	actual	5.652	2.00043451177402	inhibitor	molregno	1008109	CN(C)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1	5986	13
930501	actual	4.562	2.00043451177402	inhibitor	molregno	930501	NC(=NO)c1ccccc1N2CCC(Cc3ccccc3)CC2	5634	10
930501	actual	4.562	2.00043451177402	inhibitor	molregno	930501	NC(=NO)c1ccccc1N2CCC(Cc3ccccc3)CC2	5634	10
930501	actual	4.562	2.00043451177402	inhibitor	molregno	930501	NC(=NO)c1ccccc1N2CCC(Cc3ccccc3)CC2	5634	10
544730	predicted	4.5953094734352	2.91858638303209	inhibitor	molregno	544730	Cl.CNCCOc1ccc2cc3ccc(OCCNC)cc3nc2c1	1178	2
999943	actual	5.588	2.00043451177402	inhibitor	molregno	999943	COc1cccc(CNc2ccc3c(c2)ncn3C(C)C)c1OC	5234	19
172336	predicted	3.20340034451095	5.08579643050443	enhancer	molregno	172336	COc1ccc2OCc3ncccc3C(N4CCN(C)CC4)c2c1	539	6
73797	predicted	3.49636214246757	5.12457914935583	enhancer	molregno	73797	COc1cccc(OC)c1CN2CC3CCCN3c4ncccc24	1066	2
516723	predicted	3.01122580580861	5.32108552425269	enhancer	molregno	516723	COC(=O)[C@@H]1C[C@@H]2[C@@H]3N1C4(CCCCC4)C(=N)N3c5ccccc25	754	3
367434	predicted	4.33021235308943	3.04552274215828	inhibitor	molregno	367434	O=C(OCc1ccccc1)N2CCC(CNc3cccnc3)CC2	2816	6
1218953	actual	3	8.99995656838041	enhancer	molregno	1218953	CC(C)c1ccc(NC(=O)CSc2nc(O)nc3CCCCc23)cc1	7741	3
811448	predicted	4.42326365983353	2.6313302005385	inhibitor	molregno	811448	Cc1ccc(cc1)C(=O)C2CCN(CC(=O)Nc3nc(C)cs3)CC2	5625	6
2019041	predicted	3.49233500216801	6.08822605726298	enhancer	molregno	2019041	Cc1nn(Cc2ccc(NC(=O)C3CCC3)cc2)c(C)c1CC(=O)O	11039	2
893610	actual	7.229	2.00043451177402	inhibitor	molregno	893610	COc1cc(cc(OC)c1OC)c2csc(CCn3nc(C)cc3C)n2	6344	7
975112	actual	5.684	2.00043451177402	inhibitor	molregno	975112	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)N3CCCCC3	4978	12
1427850	predicted	4.9795	3.17353301592025	inhibitor	molregno	1427850	CC(C)(C)c1cc2c(ccnc2[nH]1)c3ccc(cc3)S(=O)(=O)NCCO	8793	3
973110	actual	5.533	2.00043451177402	inhibitor	molregno	973110	CN(c1ccccc1C(=O)N2CCN(CC2)c3ccccc3)S(=O)(=O)C	6858	2
838884	actual	7.081	2.00043451177402	inhibitor	molregno	838884	CC(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(=O)NC(C)c2ccccc2	6548	4
833942	actual	6.388	2.00043451177402	inhibitor	molregno	833942	CCN(CC)c1ccc(NS(=O)(=O)c2ccc3N(C)C(=O)Oc3c2)c(C)c1	5255	19
926751	actual	3	5.57540779655652	enhancer	molregno	926751	CC(=O)Nc1ccc(NC(=O)Cc2ccc(s2)S(=O)(=O)N3CCCCC3)cc1	5049	19
960849	actual	3	8.99995656838041	enhancer	molregno	960849	CCOc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(NC(=O)C)cc2)cc1	6251	4
46578	predicted	4.28508180809758	4.7794783385605	both	molregno	46578	N=C(Nc1ccc(NC(=O)CCCCC2CCSS2)cc1)c3cccs3	2154	4
2072789	predicted	3.16463365815493	5.28989605899231	enhancer	molregno	2072789	CCc1ccc2cc(cnc2c1)c3nn(c(N)c3C(=O)N)C(C)(C)C	11433	2
1681779	actual	6.041	2.00043451177402	inhibitor	molregno	1681779	CCN(CC)c1ccc(\C=N\NC(=O)CNC(=O)c2ccccn2)cc1	5352	12
203103	predicted	5.0195	3.25426345701464	inhibitor	molregno	203103	OCc1cccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)c1	1575	8
1019929	predicted	4.435	3.62755739609529	inhibitor	molregno	1019929	OC(=O)CCC1=NN2C(=NC1=O)N(CCN3CCCCC3)c4ccccc24	5351	6
1019929	predicted	4.435	3.62755739609529	inhibitor	molregno	1019929	OC(=O)CCC1=NN2C(=NC1=O)N(CCN3CCCCC3)c4ccccc24	5351	6
1833650	predicted	3.16312815077426	5.53009869503963	enhancer	molregno	1833650	CCc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1c3nc4ccccc4s3	8483	2
2087771	predicted	3.13975304063533	5.07385844219587	enhancer	molregno	2087771	CCCN1C(=O)C=Cc2c(n[nH]c12)C3CCN(CC3)c4nc(C(=O)O)c(C)s4	11597	2
1335796	predicted	3.13050252061941	5.50499690679295	enhancer	molregno	1335796	CNc1nc(C)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3nc4ccccc4s3	8483	2
1539524	predicted	3	7.62255480639866	enhancer	molregno	1539524	Cc1cccc(NC(=O)CNC(=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)c1C	271	2
245278	predicted	3.19684797677964	5.50019554007722	enhancer	molregno	245278	C[C@H](N1CCN([C@@H](CC(=O)O)C1=O)C(=O)CNC(=O)c2ccc(cc2)C(=N)N)C(=O)O	1405	3
244909	predicted	3.19684797677964	6.12493632449142	enhancer	molregno	244909	NC(=N)c1ccc(cc1)C(=O)NCC(=O)N2CCN(CCC(=O)O)C(=O)[C@@H]2CC(=O)O	1405	3
244757	predicted	3.19684797677964	6.12493632449142	enhancer	molregno	244757	NC(=N)c1ccc(cc1)C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O	1405	3
244406	predicted	3.19684797677964	6.12493632449142	enhancer	molregno	244406	NC(=N)c1ccc(CC(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)cc1	1405	3
1818279	predicted	4.50675	3.25719898519577	inhibitor	molregno	1818279	CCN1C(=Nc2cc(CNc3cccnc3)sc2C1=O)NC4CCCC4	9985	3
44762	predicted	3.32232045135819	4.99499693714781	enhancer	molregno	44762	Cc1cccc(SCc2ccc(cc2)N3C(=NC(=NC3(C)C)N)N)c1	711	2
509146	predicted	3	5.08893352831456	enhancer	molregno	509146	CNC(=O)CN1CCC(CC1)Nc2nccc(n2)c3cnc4ccccn34	3483	3
803332	actual	3	5.01737409606942	enhancer	molregno	803332	[O-][N+](=O)c1ccc(cc1)C(=O)NNc2cc(nc(n2)N3CCCC3)N4CCCC4	4909	24
792222	actual	3	5.15806815492241	enhancer	molregno	792222	Cc1cccc(OCCCC(=O)NCCc2ccccc2)c1	7021	4
2088648	predicted	4.5262	2.18982084274094	inhibitor	molregno	2088648	CC1(C)[C@@H]2C[C@H]1[C@@]3(C)OC(=O)[C@@H](Cc4ccccc4)N=C3C2	11582	3
171446	predicted	3	5.08348379001829	enhancer	molregno	171446	CC(C)(C)c1ccc(cc1)C2=CC(=O)C=C(S2)N3CCOCC3	79	2
649256	predicted	3.07100511300482	5.10471516106859	enhancer	molregno	649256	CO[C@H]1Cc2sccc2C3(CCN(Cc4ccccc4)CC3)O1	4428	2
799765	predicted	4.3567329415718	2.95202282203138	inhibitor	molregno	799765	CN(C)c1ccc(cc1)C2CC(=O)OC3=C2C(=O)CC(C)(C)C3	7075	6
1739507	predicted	4.37264964242178	2.4364763432191	inhibitor	molregno	1739507	CCCCn1c2CCCCc2cc1c3ccc(O)c(c3)C(=O)O	9677	2
1618778	predicted	4.45633738614481	2.7278346409375	inhibitor	molregno	1618778	CCCC\C=C\c1cc2ccccc2n1C(=O)CCCC(=O)O	9485	2
52768	predicted	4.54284356407399	2.92859573326336	inhibitor	molregno	52768	COc1ccc(cc1)[C@H]2CC[C@@H](OCCCc3cccnc3)O2	2214	2
52767	predicted	4.54284356407399	2.92859573326336	inhibitor	molregno	52767	COc1ccc(cc1)[C@@H]2CC[C@@H](OCCCc3cccnc3)O2	2214	2
1979893	predicted	3.2252478922712	5.37766697079225	enhancer	molregno	1979893	COc1cccc(c1)c2ccc(CC[C@](C)(C(=O)NO)S(=O)(=O)C)cc2	11125	2
1979894	predicted	3.16926143763865	5.37766697079225	enhancer	molregno	1979894	COc1cc(CCC(C)(C(=O)NO)S(=O)(=O)C)ccc1c2ccccc2	11125	2
1143686	predicted	3.22958611791101	5.31740107690451	enhancer	molregno	1143686	COc1cc(OC)c(\C=C\S(=O)(=O)Cc2ccc(OC)c(N)c2)c(OC)c1	7461	32
936494	actual	3	5.26884531229258	enhancer	molregno	936494	COc1cccc(COC(=O)C2CCN(CC2)S(=O)(=O)c3cccs3)c1OC	6994	3
987635	actual	4.928	2.00043451177402	inhibitor	molregno	987635	COc1ccccc1N2CCN(CC2)C(=O)CCNS(=O)(=O)c3cc(Br)cnc3N	5753	5
907614	actual	3	5.28806501849961	enhancer	molregno	907614	CN(CCCCOc1ccc(C)cc1Br)Cc2ccccc2.OC(=O)C(=O)O	5475	15
933179	actual	4.802	2.00043451177402	inhibitor	molregno	933179	Clc1ccc(cc1)N2CCN(CC2)C(=O)C3CCC(=O)N(C3)C4CC4	7063	3
67168	predicted	4.7535	2.32308674063774	inhibitor	molregno	67168	COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc12.CS(=O)(=O)O	1965	3
785458	predicted	4.68842748897785	2.93607822613101	inhibitor	molregno	785458	Clc1ccc(cc1)N2CCN(CC2)C(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4	4645	8
197040	predicted	3.03695596580199	6.17298549145685	enhancer	molregno	197040	O[C@H](CCCCCn1ccc2ccc(Cl)cc12)C[C@](O)(CC(=O)O)C(=O)O	756	2
2025559	predicted	4.4683361666707	2.80904753063795	inhibitor	molregno	2025559	CC(C)[C@H](CO)NCc1nc(ccc1F)C(C)c2ccc(F)cc2	11032	2
2027666	predicted	4.4315	4.16063822819799	inhibitor	molregno	2027666	CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]3C[C@H](N)C(N(CC(=O)N)C3)c4cc(F)ccc4F	11077	2
991581	predicted	3.03062141794908	5.07560902259213	enhancer	molregno	991581	CC(C)(O)C(=O)NC1CC(C)(C)Cc2c1cnn2c3ccc(F)cc3	6985	3
548457	predicted	3.0640399326944	5.01072945839711	enhancer	molregno	548457	Cl.Cc1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1	894	8
594895	predicted	3	5.09390736457726	enhancer	molregno	594895	OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC=C)C(=O)O	4175	2
596104	predicted	4.443	2.78984292256112	inhibitor	molregno	596104	OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC2CO2)C(=O)O	4175	2
544617	predicted	4.38993361666707	3.41849938985407	inhibitor	molregno	544617	Cl.Cl.NC(c1ccccc1)c2cccc(CCN3CCOCC3)c2	1486	2
2074584	predicted	4.53533475000202	2.74367343236	inhibitor	molregno	2074584	Cc1cccc(C)c1NNC(=O)c2ccc(cc2)C(C)(C)C	11465	8
1215633	predicted	4.46951211993	3.05284697856896	inhibitor	molregno	1215633	CC(CCc1ccccn1)C(=O)C(C)CCc2ccccn2	7270	2
799743	predicted	4.35000522928263	3.14884674550213	inhibitor	molregno	799743	O=C(N1CCCCC1)c2oc3ccccc3c2N4CCCCC4	5736	5
909639	predicted	4.29402296574601	3.35424998920646	inhibitor	molregno	909639	CC(NC(=O)c1ccccc1C)C(N2CCOCC2)c3cccs3	5854	4
1539360	predicted	3	5.10319920257733	enhancer	molregno	1539360	CCCNC(=O)C1(C)CCCN(C1)C(=O)c2ccc3sccc3c2	9174	2
967909	actual	3	4.98262590393058	enhancer	molregno	967909	CC1(C)CC2=C(CO1)C(=S)N=C(N2CCOCCO)c3ccccc3	6491	6
1701268	predicted	4.43320920416056	2.69622307660803	inhibitor	molregno	1701268	Cc1cc(C)c(N2C3CS(=O)(=O)CC3S/C/2=N\C(=O)CCCC(=O)O)c(C)c1	6535	2
87575	predicted	3.10047047763518	6.12365686565417	enhancer	molregno	87575	COc1c(C)cnc(CCC2(C)Sc3ccccc3N2C)c1C	395	3
1701987	actual	5.721	2.00043451177402	inhibitor	molregno	1701987	CN(c1ccccc1)c2ccc(\C=N\N3CCN(C)CC3)cc2	4783	8
1034271	predicted	4.44468736330891	2.57269739409917	inhibitor	molregno	1034271	Cc1onc(C)c1C(=O)N2CCC[C@@]3(CCN(C3)c4ccccn4)C2	5266	4
157491	predicted	3.07310745597552	5.13087043793655	enhancer	molregno	157491	NCCCCCCCNC1=C(C(=O)NC1=O)c2cc3ccccc3[nH]2	487	12
1697592	actual	3	5.0871501757189	enhancer	molregno	1697592	O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N\N=C/c4ccccn4	6603	3
1089560	actual	5.311	2.00043451177402	inhibitor	molregno	1089560	Cc1ccsc1C(=O)NNC(=O)CCN2CCN(CC2)c3ccccc3	7314	4
991130	predicted	3.08841600613075	6.58911399419219	enhancer	molregno	991130	CCOc1ccc(cc1OCC)C(c2c(C)n[nH]c2O)c3c(C)n[nH]c3O	4818	9
943526	actual	3	8.99995656838041	enhancer	molregno	943526	COc1cc(ccc1OC(C)C)C(c2c(C)n[nH]c2O)c3c(C)n[nH]c3O	4818	13
1736317	predicted	3.02300066962833	5.82974236165397	enhancer	molregno	1736317	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCCn2c(C)ncc2[N+](=O)[O-]	9638	2
815824	predicted	3.01422744386332	5.82557590031178	enhancer	molregno	815824	[O-][N+](=O)c1cc2OCOc2cc1C(N3CCN(CC3)C=O)C(=O)NC4CCCC4	5591	3
1087825	actual	3	5.12240640009291	enhancer	molregno	1087825	CN(C)C(CNc1nc(C)nc2sc(C)c(C)c12)c3ccccc3	7287	7
363424	predicted	3.16096555339122	5.41064146503363	enhancer	molregno	363424	COc1ccc(CCn2nnn[n+]2c3cccc(c3)C(C)(C)C)cc1	2777	2
363413	predicted	3.16096555339122	5.41064146503363	enhancer	molregno	363413	COc1ccc(CCn2nnn[n+]2c3ccc(cc3)C(C)(C)C)cc1	2777	2
516590	predicted	3.11744282181429	5.23922411546393	enhancer	drug	GW874091X	Cc1nc(c2ccccc2)n3nc(NCCCN4CCOCC4)ncc13	3549	18
780017	predicted	3	5.20103691909464	enhancer	molregno	780017	Cc1ccc(cc1)n2ncc3c(NCCCN4CCOCC4)ncnc23	5168	4
604997	predicted	3.05752456540617	4.98653936770937	enhancer	molregno	604997	CC(Cc1ccccc1)Nc2nc(N)nc3c2ncn3C4O[C@H](CO)[C@@H](O)[C@H]4O	67	4
1385655	predicted	3.198591452007	5.3014578757253	enhancer	molregno	1385655	CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23)C#CC4(O)CCCC4	97	4
245080	predicted	3.19684797677964	6.08545157531361	enhancer	molregno	245080	NC(=N)NCc1ccc(cc1)C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O	1405	3
81743	predicted	5.00119507852038	3.01307884208846	inhibitor	molregno	81743	[Cl-].CCOC1(OCC)C2c3ccccc3C([n+]4ccsc24)C1(C)C	2060	9
842	predicted	3.03085571517285	5.08326682067377	enhancer	molregno	842	[Cl-].CC[N+](CC)(CC)Cc1c2C=CC(=O)Oc2c(OC)c3occc13	1192	2
2083104	predicted	5.0145	2.73318364092046	inhibitor	molregno	2083104	C[C@]12CC=C3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	1042	2
431923	predicted	4.48899277748091	2.64540057826376	inhibitor	molregno	431923	CC(=CCC[C@@](C)(C=C)\C=C\c1ccc(O)c(C=O)c1)C	3262	6
177106	predicted	4.866	2.57816859108106	inhibitor	molregno	177106	OC(=O)CCCCCCc1ccc(CCc2ccccc2)s1	321	2
178381	predicted	4.866	2.57816859108106	inhibitor	molregno	178381	OC(=O)CCCCCCc1ccsc1CCc2ccccc2	274	2
177235	predicted	4.866	2.57816859108106	inhibitor	molregno	177235	OC(=O)CCCCCc1cc(CCCc2ccccc2)cs1	274	3
969535	actual	3	5.75332766665861	enhancer	molregno	969535	C[C@]12CCC3[C@@H](CCC4=CC(=O)CC[C@]34C=O)C1CCC2=O	1042	3
476217	predicted	4.50432367743431	3.40151244123564	inhibitor	drug	(+)-HANNOKINOL	O[C@H](CCc1ccc(O)cc1)C[C@H](O)CCc2ccc(O)cc2	3328	4
420148	predicted	3.09256714551855	4.99901067409985	enhancer	drug	SPICATOLIDE A	CC(=O)OCC1=C2[C@H](C[C@@]3(C)O[C@]2(C[C@](C)(O)CCC3=O)OC1=O)OC(=O)C	3150	4
2025980	predicted	3	5.02269255650088	enhancer	molregno	2025980	Cc1cccnc1c2cc(ncc2Cl)N3CCC(CC3)NCCS(=O)(=O)C	11189	2
2031219	predicted	5.73725	3.94899460572992	inhibitor	molregno	2031219	CS(=O)(=O)n1cc2CN(Cc2n1)[C@@H]3C[C@H](N)C(N(CCO)C3)c4cc(F)ccc4F	11077	2
1981616	predicted	4.4315	3.0209946378142	inhibitor	molregno	1981616	Cc1c(cnn1C)c2nc(C(=O)Nc3cnn(C)c3N4CCC(N)CC(F)(F)C4)c(N)s2	10933	2
1981619	predicted	4.4315	3.0209946378142	inhibitor	molregno	1981619	Cc1c(cnn1C)c2nc(C(=O)Nc3cnn(C)c3N4CC[C@@H](N)CC(F)(F)C4)c(N)s2	10933	2
1981618	predicted	4.4315	3.0209946378142	inhibitor	molregno	1981618	Cc1nn(C)cc1c2nc(C(=O)Nc3cnn(C)c3N4CC[C@@H](N)CC(F)(F)C4)c(N)s2	10933	2
901745	actual	5.865	2.00043451177402	inhibitor	molregno	901745	Cl.CCN(CC)c1ccc(CNCCc2ccccc2F)cc1	5060	12
956323	predicted	4.4325	3.49484138674249	inhibitor	molregno	956323	Cl.CCN(CC)c1ccc(CNCCc2ccc(F)cc2)cc1	5060	11
1414310	predicted	4.3925	3.10414327992035	inhibitor	molregno	1414310	COC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc3cccc(F)c3)O1	8676	2
1413913	predicted	4.3925	3.10414327992035	inhibitor	molregno	1413913	COC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc3cccc(F)c3)O1	8676	2
1426746	predicted	3.21625519912531	5.13653126584891	enhancer	molregno	1426746	CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc3ccccc3F	8778	3
1114392	actual	4.477	2.00043451177402	inhibitor	molregno	1114392	Cc1cc(C)n(CCC(=O)N2CCCC(C2)Nc3ccc(F)cc3)n1	5727	1
940954	predicted	3.05969100130081	5.39314138534645	enhancer	molregno	940954	CCc1nccn1CCC(=O)N2CCCC(C2)Nc3ccc(F)cc3	5727	5
202090	predicted	4.43876508666741	3.40906978706889	inhibitor	molregno	202090	CN(CCCc1ccccc1)CCCc2ccccc2	1371	13
587771	predicted	4.55225	2.69717386061016	inhibitor	molregno	587771	[I-].CCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1	4113	3
587771	predicted	4.55225	2.69717386061016	inhibitor	molregno	587771	[I-].CCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1	4113	3
587771	predicted	4.55225	2.69717386061016	inhibitor	molregno	587771	[I-].CCN(CC)c1ccc(C=Cc2cccc[n+]2CC)cc1	4113	3
806075	actual	6.344	2.00043451177402	inhibitor	molregno	806075	[I-].CCN(CC)c1ccc(\C=C\c2cccc[n+]2C)c(OC)c1	4729	32
1432251	predicted	3.13083057476704	4.99570255022216	enhancer	molregno	1432251	OP(=O)(O)C(=O)NCCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1	8813	7
1625636	predicted	3	5.38666279959785	enhancer	molregno	1625636	[I-].[I-].C[n+]1cccc(Cn2cc(C[N+](C)(C)C)c3ccccc23)c1	9520	2
921033	predicted	6.649	2.00043451177402	inhibitor	molregno	921033	OC(=O)C(=O)O.O=C(CNCc1occc1)Nc2ccc(cc2)N3CCCCCC3	5379	14
1283672	predicted	3.01533377975222	6.19433811364668	enhancer	molregno	1283672	CN1N=CC(=CC1=O)c2ccc(OCCCN3CCCCC3)cc2	8073	3
1199138	predicted	3	5.09791236376665	enhancer	molregno	1199138	CCC(CC)N\C(=N/O)\c1ccc(Oc2ccc(C)cc2C)nc1	7681	2
923425	actual	6.646	2.00043451177402	inhibitor	molregno	923425	COc1ccc(NC2CCCN(C2)C(=O)c3csc(n3)C(C)C)cc1	5706	3
1179976	predicted	5.49414586527196	2.00043451177402	inhibitor	molregno	1179976	C[S+]([O-])c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1	7671	2
1201491	predicted	4.43273594448045	3.46586439272555	inhibitor	molregno	1201491	COc1cc(C)ccc1Oc2nc(C)ccc2\C(=N\O)\NCC(C)C	7699	2
1086023	predicted	4.37925	2.93882015202231	inhibitor	molregno	1086023	COC(=O)NCC(N1CCN(CC1)c2ccc(OC)cc2)c3occc3	4948	2
92213	predicted	3.28674235439116	5.34848251767204	enhancer	molregno	92213	CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(=O)O	1201	2
846368	actual	3	5.60205999132796	enhancer	molregno	846368	COc1ccc(cc1OC)C(=O)NCC(=O)NCC(N(C)C)c2occc2	5366	7
883967	actual	5.547	2.00043451177402	inhibitor	molregno	883967	COC(=O)C1CSC(N1C(=O)CN2CCN(CC2)c3ccccc3)C(=O)OC	7300	4
1952415	predicted	4.29600613849052	2.79393173030183	inhibitor	molregno	1952415	CCOc1cc(NS(=O)(=O)C)c(OCC)cc1CNC(=O)Nc2ccccc2	10774	2
795335	actual	3	6.06069784035361	enhancer	molregno	795335	Cc1cccc(SC2CCN(Cc3onc(CC4CC4)n3)CC2)c1	7037	3
864139	actual	6.564	2.00043451177402	inhibitor	molregno	864139	CC(NC(=O)C)C(N1CCN(CC1)c2ccccc2)c3cccs3	5854	5
1023014	actual	5.065	2.00043451177402	inhibitor	molregno	1023014	CCC(C)Nc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3cccc(C)c3	362	7
955541	actual	5.457	2.00043451177402	inhibitor	molregno	955541	COc1cc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)nc(OC)n1	6586	6
75743	predicted	3	5.07750039905199	enhancer	molregno	75743	CO[C@@]12C(COC(=O)N)C3=C(N1CC4NC24)C(=O)C(=C(NCCC(N)C(=O)O)C3=O)C	587	2
1998106	predicted	4.41014022135774	2.87605235564139	inhibitor	molregno	1998106	CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4[nH]ncc4n3	11233	3
1838127	predicted	4.31579223898068	3.56309996664509	inhibitor	molregno	1838127	CCn1nnc(n1)[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N[C@H]5C[C@@H]6CC[C@@H]5C6)ncnc34	967	5
1097908	actual	3	5.57540779655652	enhancer	molregno	1097908	OC(=O)C(=O)O.C(COc1cccc2ccccc12)CN3CCCCCC3	5448	7
1489125	predicted	4.50540934205271	3.12463850794914	inhibitor	drug	N-(2-(4-BENZYLPHENOXY)ETHYL)-O-ISOBUTYLHYDROXYLAMINE	CC(C)CONCCOc1ccc(Cc2ccccc2)cc1	8949	2
184635	predicted	4.9346329415718	3.8894829084447	inhibitor	molregno	184635	CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c4ccncc4	2059	4
220973	predicted	4.9346329415718	2.93924866232871	inhibitor	molregno	220973	CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)c4cccnc4	1271	3
184193	predicted	4.9346329415718	2.93924866232871	inhibitor	molregno	184193	CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c4cccnc4	2059	3
171123	predicted	4.50540934205271	2.64629881544699	inhibitor	molregno	171123	CCN(C)CC#CCCC(=O)C(O)(C1CC1)c2ccccc2	1341	2
1203533	predicted	4.36288185240467	2.5156190221334	inhibitor	molregno	1203533	CCCCC(O)(c1ccc(OC(C)C)cc1)c2cccnc2	7735	3
1522189	predicted	4.51734454842573	2.00043451177402	inhibitor	molregno	1522189	CCCCCCc1ccc2ccn(C(=O)CCCC(=O)O)c2c1	9139	2
1522188	predicted	4.51734454842573	2.00043451177402	inhibitor	molregno	1522188	CCCCCCc1ccc2c(ccn2C(=O)CCCC(=O)O)c1	9139	2
1522190	predicted	4.51734454842573	2.00043451177402	inhibitor	molregno	1522190	CCCCCCc1cccc2ccn(C(=O)CCCC(=O)O)c12	9139	2
544068	predicted	3.14745638372774	5.28941151877112	enhancer	molregno	544068	Cl.CC(C)OC(=O)C1[C@H](C[C@H]2CCC1N2C)OC(=O)c3ccccc3	1768	2
79518	predicted	4.32447854944315	2.56199396716586	inhibitor	molregno	79518	Cc1ccc2ccccc2c1C(CC3CCCCC3)P(=O)(O)O	1400	2
1339808	predicted	3	5.0026514800205	enhancer	molregno	1339808	CCOC(=O)N1[C@@H]2CC[C@H]1C[C@@H](C2)NCCNC(=O)c3ccccc3Cl	8505	2
1514676	predicted	3.19684797677964	6.43812801542284	enhancer	molregno	1514676	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCc2cccc(Cl)c2	247	2
1821528	predicted	3.06865906174536	5.05514514517262	enhancer	molregno	1821528	CN1CC(C1)S(=O)(=O)c2ccc3c(c2)nc(CC(C)(C)C)n3CCOC(F)(F)F	9845	2
246936	predicted	3.01459550760948	5.18037833454918	enhancer	molregno	246936	CN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O	2197	5
1514675	predicted	3.19684797677964	6.43812801542284	enhancer	molregno	1514675	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCc2ccc(F)cc2	247	2
1514398	predicted	3.19684797677964	6.45153233506073	enhancer	molregno	1514398	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCc2cccc(F)c2	247	3
1514399	predicted	3.19684797677964	6.43812801542284	enhancer	molregno	1514399	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCc2ccccc2F	247	2
1981592	predicted	4.63293369300393	3.04533127200154	inhibitor	molregno	1981592	Cc1c(cnn1C)c2nc(C(=O)Nc3cnn(C)c3N4CC[C@@H](N)[C@H](F)CC4)c(N)s2	10933	2
1981596	predicted	4.63293369300393	3.04533127200154	inhibitor	molregno	1981596	Cc1nn(C)cc1c2nc(C(=O)Nc3cnn(C)c3N4CC[C@@H](N)[C@H](F)CC4)c(N)s2	10933	2
1827668	predicted	3	5.10551297007832	enhancer	molregno	1827668	COc1cccc(F)c1CNCC23CC4CC(CC(C4)C2)C3	9994	3
212277	predicted	5.4314	3.01563004106046	inhibitor	molregno	212277	CCC1=C(C)NC(=O)C(=C1Cc2cc(C)cc(C)c2)N(C)C	942	7
296569	predicted	4.7379	3.05825137792561	inhibitor	molregno	296569	CCC1=C(C)C(=C(N(C)C)C(=O)N1)Cc2cc(C)cc(C)c2	942	3
1172974	predicted	4.28813218632008	2.80311623576216	inhibitor	molregno	1172974	COc1ccc(CCNC(=O)CCc2ncc(s2)C(C)(C)C)cc1	7631	2
250132	predicted	4.39684101796465	4.74950349764431	both	molregno	250132	CN(C)CCCCN1C(=O)CC2(CCCc3ccc(O)cc23)C1=O	2258	3
182682	predicted	4.36322594330987	2.6071482974316	inhibitor	molregno	182682	CN(O)C1=NC(=O)\C(=C\c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)\S1	948	4
1143619	predicted	4.8333689468704	2.61233830418564	inhibitor	molregno	1143619	CC(=CCC\C(=C\CSC[C@H](NS(=O)(=O)c1cccc(c1)[N+](=O)[O-])C(=O)O)\C)C	7469	2
788696	actual	5.608	2.00043451177402	inhibitor	molregno	788696	CCN(CCNC(=O)Cn1cc2CCCCc2n1)c3ccccc3	6973	4
182835	predicted	4.28676112741541	3.27771233755762	inhibitor	molregno	182835	CC(C)(C)c1cc(\C=C\2/OC(=NC2=O)N=C(N)N)cc(c1O)C(C)(C)C.CS(=O)(=O)O	777	5
959698	actual	5.057	2.00043451177402	inhibitor	molregno	959698	CN(C)c1ccc(CNC(=O)c2cc(cn2C)S(=O)(=O)N3CCCC3)cc1	7040	7
1378017	predicted	3.00364114169492	5.05441776616587	enhancer	chemblDrug	TOZADENANT	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13	9715	7
1081486	actual	3	6.06069784035361	enhancer	molregno	1081486	CCCCN1C(=O)NC(=O)C(=C1N)N(CCOC)C(=O)c2cc3CCCc3s2	5383	4
1441474	predicted	4.598	3.37680701024075	inhibitor	molregno	1441474	CCCOc1ccc(cc1C2=NC(=CC(=O)N2)C)S(=O)(=O)N3CCN(C)CC3	8840	2
735067	actual	3	5.38886035082012	enhancer	molregno	735067	CCOC(=O)N1CCC(CC1)NC(=O)CN2C(=O)CSc3nc(C)cc(C)c23	6326	6
29713	predicted	3.20618013881419	5.03188802141792	enhancer	molregno	29713	CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc3cccc(c3)[N+](=O)[O-]	1688	2
29599	predicted	3.20618013881419	5.03188802141792	enhancer	molregno	29599	CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc3ccc(cc3)[N+](=O)[O-]	1688	2
817005	actual	3	8.99995656838041	enhancer	molregno	817005	CCOc1ccc(OCC)c(NC(=O)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3)c1	6027	2
47116	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	47116	NC(=N)c1ccc(OCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)cc1	178	3
376502	predicted	3	5.02492609859423	enhancer	molregno	376502	CC(C)N(Cc1ccc(cc1)C#N)[C@@H]2CN[C@@H](C2)C(=O)N3CCSC3	2868	2
553042	predicted	4.81223567179634	4.89232684936395	both	molregno	553042	Cl.Cl.CCN(CC)CCCCn1cnc2c(O)nc(Nc3ccccc3)nc12	2509	3
384155	predicted	3.04974250108401	5.35358969663614	enhancer	molregno	384155	CCc1nc(N)nc(N)c1c2ccc3CCCN(CCNC(=O)C)c3c2	2920	3
250872	predicted	4.44676479764394	2.05063102645544	inhibitor	molregno	250872	O[C@@H]1[C@@H](CO\C(=N\C2CCC2)\S)OC([C@@H]1O)n3cnc4c(NC5CCOC5)ncnc34	67	2
287645	predicted	3	5.50801145322564	enhancer	molregno	287645	NC(=N)NCCC1=NOC(CC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1	597	4
287675	predicted	3	5.52213179221375	enhancer	molregno	287675	NC(=N)NCCCC1CC(=NO1)C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O	597	4
290184	predicted	3.04487201941876	5.50801145322564	enhancer	molregno	290184	NC(=N)NCCCC1=NOC(C1)C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O	597	3
289322	predicted	3	5.50801145322564	enhancer	molregno	289322	NC(=N)NCC1CC(=NO1)CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O	597	3
1987949	predicted	4.30556979625209	3.46706317642833	inhibitor	molregno	1987949	CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N2CCC(CC2)c3cc[nH]n3)c4ncnc5[nH]ccc45	11263	5
1574095	predicted	3	4.98203033781953	enhancer	molregno	1574095	Cc1cc(COc2cnc(nc2)N3CCN(CC3)S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)nn1C	9284	2
1574097	predicted	3	5.06023071924948	enhancer	molregno	1574097	Cc1cc(COc2cnc(nc2)N3CCN(CC3)S(=O)(=O)C[C@@]4(C)NC(=O)NC4=O)n(C)n1	9284	3
1352240	predicted	3.04664011609901	5.33803566390498	enhancer	drug	CINNACASOLIDE A	COC(=O)c1cccc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1	8568	2
392394	predicted	4.522	2.54393190875257	inhibitor	molregno	392394	COC(=O)C1=C(CCCCC1)c2ccc(cc2)C(C)(C)C	2971	2
1627625	predicted	3.04360602492206	5.1808618998771	enhancer	molregno	1627625	CC12CC[C@H]3[C@@H](CCC45O[C@@H]4C(=O)CCC35C)[C@@H]1CCC2=O	1516	2
1627331	predicted	3.04360602492206	5.1808618998771	enhancer	molregno	1627331	CC12CC[C@H]3[C@@H](CCC45O[C@H]4C(=O)CCC35C)[C@@H]1CCC2=O	1516	2
1346320	predicted	3.05684704124178	5.25832999091322	enhancer	molregno	1346320	CC(C)N1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3	8529	6
554854	predicted	3.21540494057521	5.19710604942915	enhancer	molregno	554854	CCCCCCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)N=C1NCCNC(=N)N	3823	2
428325	predicted	4.41731616237	2.8526571613719	inhibitor	molregno	428325	OCCN1CCN(CC1)c2cc3[nH]c(SC4CCCCC4)nc3cc2Cl	3311	4
454464	predicted	4.636	3.42303298346841	inhibitor	molregno	454464	CNc1nc(nc2ccc(Cl)cc12)N3CCCC3CN4CCN(C)CC4	3746	2
296868	predicted	3.21937176200313	5.45663473834363	enhancer	molregno	296868	FC(=C1CCCC1)CNC2CCN(Cc3ccccc3)CC2	2321	2
1704929	predicted	4.7505	2.78149439167556	inhibitor	molregno	1704929	Cl.Cl.C(N1CCCC1)c2nc3ccccc3n2CC4CCCCC4	9358	2
14937	predicted	3.10496293573047	4.99700698524182	enhancer	molregno	14937	C(CCNc1ccnc2ccccc12)CCN3CCCCC3	2027	3
130261	predicted	3.72275	5.01804333668417	enhancer	molregno	130261	CN1CCCN(CCn2ccc3ccc(cc23)C(=C)C)CC1	564	2
936189	predicted	4.34158666303188	3.33551791136212	inhibitor	molregno	936189	CC(C)C12CN3CC(CN(C1)C3c4ccccn4)(C(C)C)C2=O	4930	6
1026485	predicted	4.34238046203359	3.39585577516106	inhibitor	molregno	1026485	CCC[C@@]12CN3C[C@@](CCC)(CN(C1)C3c4ccccn4)C2=O	4930	5
2010916	predicted	3.1627861655056	6.21056987340311	enhancer	molregno	2010916	Cc1cc(C)c2C(=O)N(CC(=O)NCCCSC3CCCCC3)Sc2n1	11215	2
735630	actual	5.776	2.00043451177402	inhibitor	molregno	735630	COc1ccc(cc1)N2CCN(CC2)C(C(C)NS(=O)(=O)C)c3cccs3	5854	5
1578153	predicted	3.1344551384946	5.09915084923409	enhancer	molregno	1578153	CN(C)CCOc1cc(O)cc2OC(=O)C(=C(C)c12)N3CCN(C)CC3	9317	2
1089623	predicted	6.623	2.00043451177402	inhibitor	molregno	1089623	Oc1ccc(cc1)N2CCN(CC(=O)N(C3CC3)C4CCS(=O)(=O)C4)CC2	7216	3
901394	actual	3	8.99995656838041	enhancer	molregno	901394	CCOc1ccc(cc1)N(CC(=O)NC(C)(C)C)S(=O)(=O)c2c(C)onc2C	4809	5
757630	actual	3	5.28806501849961	enhancer	molregno	757630	CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)nc2c1	6796	7
1079651	actual	3	5.57540779655652	enhancer	molregno	1079651	CCN(C1CCCCC1)C(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c(c2)[N+](=O)[O-]	7378	4
565530	predicted	4.33615656210669	3.44700749384392	inhibitor	molregno	565530	CC(C)N1CCN(CCN2CCN(C2=O)c3cccc(c3)C#N)CC1	3868	4
778940	predicted	3.12010829880437	7.02935618066156	enhancer	molregno	778940	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2nccs2)C3=C1CCCC3	6634	5
976602	actual	3	8.99995656838041	enhancer	molregno	976602	CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2nccs2)C3=C1CCC3	6634	5
840859	predicted	3.08579164200312	8.80719339380438	enhancer	molregno	840859	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2nc(C)cs2)C3=C1CCC3	6634	4
1580112	predicted	3.01875306316958	5.50019554007722	enhancer	molregno	1580112	CC(C)NC(=O)N1CCC(CC1)c2cc(C)nn2c3ccc(cc3)S(=O)(=O)N	9330	2
982354	actual	6.404	2.00043451177402	inhibitor	molregno	982354	CCN(CCNC(=O)C1CCCN(C1)S(=O)(=O)c2c[nH]cn2)c3ccccc3	4645	4
433204	predicted	4.9142329612694	2.93718296066378	inhibitor	molregno	433204	CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc23	67	2
894455	actual	7.071	2.00043451177402	inhibitor	molregno	894455	CN(CCCNC(=O)C1CCCN(C1)S(=O)(=O)c2c[nH]cn2)c3ccccc3	4645	5
276292	predicted	3.17101888431338	5.40378433128266	enhancer	molregno	276292	CC1=CN(C2CC(N=[N+]=[N-])C(COC(=O)OCCCC(=O)OC(C)(C)C)O2)C(=O)NC1=O	612	3
170367	predicted	4.33425	3.18729353879793	inhibitor	molregno	170367	CC(C)CC(O)(C(=O)CCC#CCN(C)C)c1ccccc1	1341	2
1729137	predicted	4.44450066962833	2.68096470714323	inhibitor	molregno	1729137	CN(CCO)c1ccc(OC23CC4CC(CC(C4)C2)C3)cc1	9604	2
510161	predicted	5.018	3.68742647937296	inhibitor	molregno	510161	CC(C)c1ccc(CS[C@H]2CC[C@H](N2C(=O)[C@H](C)CS)C(=O)O)cc1	3355	3
510251	predicted	5.018	3.68742647937296	inhibitor	molregno	510251	CC(C)c1ccc(CS[C@@H]2CC[C@H](N2C(=O)[C@H](C)CS)C(=O)O)cc1	3355	3
1143618	predicted	4.8266918038272	2.588777255193	inhibitor	molregno	1143618	CC(=CCC\C(=C\CSC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)\C)C	7469	2
1729158	predicted	3.24889255912165	5.32110035634915	enhancer	molregno	1729158	CSCc1cc(OC23CC4CC(CC(C4)C2)C3)cc(C)c1N	9606	2
365713	predicted	4.47361570205886	2.28256888111177	inhibitor	molregno	365713	Clc1ccc(cc1)C(CC2CCCCC2)C3CCCCN3	2799	4
572132	predicted	3	5.33320007811411	enhancer	molregno	572132	CCCCN1CCC2(CC1)OC(CCCF)c3ccccc23	1671	2
170732	predicted	3.2089414822608	5.31709616188224	enhancer	molregno	170732	[Br-].[Br-].C(CCCC[n+]1ccccc1)CCCC[n+]2ccccc2	1401	5
995469	actual	5.32	2.00043451177402	inhibitor	molregno	995469	Cc1ccc(NC2CCCN(C2)C(=O)C3CCCC3)cc1C	6357	6
436176	predicted	4.2850553786702	3.32578697004032	inhibitor	molregno	436176	CCN(C1CCCCC1)C(=O)C2(CC2CN)c3ccccc3	917	4
393767	predicted	3.20490592560858	5.325665658027	enhancer	molregno	393767	OC[C@H]1O[C@H](O[C@@H]2C[C@](O)(CO)C[C@@H](O)[C@H]2O)[C@H](NC(=O)c3ccncc3)[C@@H](O)[C@@H]1O	2982	2
516139	predicted	4.45570970757898	2.46897455159835	inhibitor	molregno	516139	COc1ccc(CN2C[C@@H]3CC[C@@H](O)[C@H]2CN3CC=C)c(OC)c1	3532	7
516140	predicted	4.40592775825346	2.46897455159835	inhibitor	molregno	516140	COc1ccc(CN2C[C@H]3CC[C@H](O)[C@@H]2CN3CC=C)c(OC)c1	3532	7
515092	predicted	4.45570970757898	2.46897455159835	inhibitor	molregno	515092	COc1ccc(CN2C[C@@H]3CC[C@H](O)[C@H]2CN3CC=C)c(OC)c1	3532	6
515093	predicted	4.38057081869009	2.46897455159835	inhibitor	molregno	515093	COc1ccc(CN2C[C@H]3CC[C@@H](O)[C@@H]2CN3CC=C)c(OC)c1	3532	7
159414	predicted	4.38732406277533	4.91161750063523	both	molregno	159414	ONC(=O)CCCCCCC(=O)c1ccc(cc1)N2CCCCC2	1759	2
991151	predicted	3.1726342188115	5.00558077770502	enhancer	molregno	991151	CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(cc1)C(C)(C)C	5313	19
1846280	predicted	3.2413094734352	5.00597620771733	enhancer	molregno	1846280	Cl.Cl.Cl.CCOc1cc(NCCCN2CCN(C)CC2)c3ncccc3c1	10091	5
92342	predicted	3	5.40557613482562	enhancer	molregno	92342	CC(C)n1nc(C(=O)NCCN2CCCCCC2)c3ccccc13	570	5
558906	predicted	4.56947411760485	2.81885831925327	inhibitor	molregno	558906	COc1cc(NC(C)CCCNC(=O)NCCCO)c2ncccc2c1	3885	4
71894	predicted	3	5.3409818144172	enhancer	molregno	71894	CC(C)(C)c1oc(CSc2cnc(NC(=O)C3CCN(CCO)CC3)s2)nc1	1055	4
724577	actual	3	5.34748739690298	enhancer	molregno	724577	CCC1CCCCN1CCNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2	6315	4
13146	predicted	3.5915	5.2121944307035	enhancer	molregno	13146	C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NCC2CCC2	140	2
726307	actual	3	5.95424250943933	enhancer	molregno	726307	COCCCN=C(S)N1CCCC(C1)c2nc3cc(C)c(C)cc3[nH]2	7053	5
747305	actual	5.291	2.00043451177402	inhibitor	molregno	747305	COc1cccc(c1)N2CCN(Cc3nnnn3C4CCCCC4)CC2	6754	7
520781	predicted	3.64223516569458	5.87264455206429	enhancer	molregno	520781	CS(=O)(=O)N[C@@H]1CC[C@H](CC1)c2n[nH]cc2c3ccnc(NC4CCCC4)n3	3697	2
1548855	predicted	3.01143937264017	5.73265820416982	enhancer	molregno	1548855	Nc1nc(NCC[C@H]2CC3CCC2C3)nc4c1ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O	67	4
2039127	predicted	3	5.26694475631299	enhancer	molregno	2039127	CO[C@@]12C(COC(=O)N)C3=C(N1CC4NC24)C(=O)C(=C(NCCNCCN)C3=O)C	587	2
128846	predicted	3.19684797677964	6.07620888189478	enhancer	molregno	128846	NC(=N)N1CCC[C@H](NC(=O)CN2CCC(NS(=O)(=O)Cc3ccccc3)C2=O)C1O	311	4
428857	predicted	3.0923261504981	5.95388671257759	enhancer	molregno	428857	CC(C)C[C@H](CP(=O)(O)[C@H]1CCCN1C(=O)OCc2ccccc2)C(=O)O	3284	2
1819432	predicted	4.87561111111111	3.34972246595142	inhibitor	molregno	1819432	CC(CCOC(=O)Cc1ccc(C)cc1)CCC=C(C)C	9849	3
1819434	predicted	5.4115	3.34972246595142	inhibitor	molregno	1819434	CC(CCOC(=O)CCc1ccccc1)CCC=C(C)C	9849	2
2083102	predicted	5.0145	3.2149501966598	inhibitor	molregno	2083102	C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4CCC[C@]35C)[C@@H]1CCC2=O	1516	2
1354264	predicted	4.34958377975222	3.34278440140556	inhibitor	molregno	1354264	C[C@]12CCC=C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=S	8591	2
1063747	predicted	4.44138709887288	2.22008878587741	inhibitor	molregno	1063747	CC(=CCC\C(=C/CC\C(=C/Cc1ccc[nH]1)\C)\C)C	7129	2
42406	predicted	3.20089985647976	5.08980595723586	enhancer	molregno	42406	C[N+](C)(CCCCCCO)CCCN1C(=O)c2ccccc2C1=O	2212	2
130262	predicted	3.72275	5.83663721002544	enhancer	molregno	130262	CC(C)c1ccc2ccn(CCN3CCCN(C)CC3)c2c1	564	2
1103727	actual	5.18	2.00043451177402	inhibitor	molregno	1103727	CC1CN(CCN1c2cccc(C)c2)C(=O)NC3CCCCC3	7294	5
1827057	predicted	3.24755115779581	6.20232533473681	enhancer	molregno	1827057	CCCCCCSC(=S)N1CCN(CC1)C(=S)NCc2ccccc2	4017	2
1746711	predicted	3	5.42604560590066	enhancer	molregno	1746711	Cl.CC(C)[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@H](N(C1)S(=O)(=O)c2ccc(C)cc2)C(=O)NO	2808	2
1280271	predicted	5.14725	2.97659335505918	inhibitor	molregno	1280271	Cc1nn(C)c(C)c1NS(=O)(=O)c2ccc(nc2)N3CCC(C3)N4CCNCC4	8050	2
567252	predicted	3.11381955090653	5.44078243224974	enhancer	molregno	567252	CCCCCCOc1ccc(cc1)C(=O)CCN2CCCC2	3831	5
141323	predicted	4.28901346864167	2.60610979649162	inhibitor	molregno	141323	COc1cc(CNC(=O)CCCCCCCCC=C)ccc1O	1229	3
64750	predicted	3.38099736836525	5.27785496873472	enhancer	molregno	64750	CC1=CN(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)N(CCCCCCCCCBr)C1=O	612	3
272329	predicted	3.19684797677964	5.13241330604566	enhancer	molregno	272329	NC(=N)NCCC[C@H](NC(=O)CN1C=CN[C@@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2	546	2
271717	predicted	3.19684797677964	5.13241330604566	enhancer	molregno	271717	NC(=N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2	546	2
271782	predicted	3.19684797677964	5.13241330604566	enhancer	molregno	271782	NC(=N)NCCC[C@H](NC(=O)CN1CC(=O)N[C@@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2	546	2
1310629	predicted	3.50948310328213	5.05862072429196	enhancer	molregno	1310629	CS(=O)(=O)O.NCCOc1cccc(c1)C2(CCCCC2)N3CCCCC3	8314	2
436181	predicted	4.41209270725055	4.0891403848612	inhibitor	molregno	436181	CCCCNCC1CC1(C(=O)N(CC)CC)c2ccccc2	863	4
803763	actual	3	5.2498774732166	enhancer	molregno	803763	CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)(C)C	6554	2
1543943	predicted	4.43825	2.00043451177402	inhibitor	molregno	1543943	[K+].[K+].CCOP(=O)([O-])N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	1484	2
876467	predicted	4.33907155042871	3.26654639597194	inhibitor	molregno	876467	Cc1cc(C)nc(n1)N2CCC(CC2)C(=O)NCC3CCCCC3	7064	3
101812	predicted	3.34625587040466	5.36377694424097	enhancer	molregno	101812	COc1ccc(cc1)S(=O)(=O)N[C@H](CCC\N=C(/S)\NC2CCCCC2)C(=O)NO	200	2
1476291	predicted	4.43320920416056	2.73009669814806	inhibitor	molregno	1476291	COc1cc(OC)nc(NC(=O)NS(=O)(=O)C2CCCCCCCCCCC2=O)n1	8920	2
1781892	predicted	3.04360602492206	5.15237312413826	enhancer	molregno	1781892	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)[C@@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O)NC(=O)Cc4cscn4	7533	2
1822396	predicted	3.0853646631799	5.21490045980131	enhancer	molregno	1822396	CCCCCCCCCC(=O)Nc1nc(N)nc2c1ncn2[C@H]3CO[C@@H](CO)O3	9863	3
1385699	predicted	3.23113665661791	5.44098039377896	enhancer	molregno	1385699	CCCCNc1ncnc2c1nc(NC3CCCC3)n2[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O	541	4
506438	predicted	4.3485	4.9001117874182	both	molregno	506438	CCCCNc1nc(NC2CCCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O	67	4
605384	predicted	3.29935436014789	5.51640234762441	enhancer	molregno	605384	CCCCNc1nc2c(NC3CCCC3)ncnc2n1C4O[C@H](CO)[C@@H](O)[C@H]4O	541	5
1548861	predicted	4.64915484551968	4.09351213679322	inhibitor	molregno	1548861	CN(CCC1CCCCC1)c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2	67	4
605016	predicted	5.1874829612694	2.68787355458029	inhibitor	molregno	605016	CCC(CC)Nc1ncnc2c1ncn2C3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N(CC)CC	97	2
334450	predicted	3.19684797677964	5.30184514719554	enhancer	molregno	334450	NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C=O	2578	2
98127	predicted	3.19684797677964	5.322882922354	enhancer	molregno	98127	NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)O	5	3
628712	predicted	5.43995488772663	2.59655300988926	inhibitor	molregno	628712	CC(C)Cc1ccc(cc1)C(C)C(=O)OCCC(C)(C)C	4358	2
1614160	predicted	3.02188936535233	5.08550206685066	enhancer	molregno	1614160	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC(=O)C2	1127	2
1614161	predicted	3.00729645511744	5.04101380871961	enhancer	molregno	1614161	C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]34C)[C@@H]1CC(=O)C2	1127	2
218135	predicted	3.05371214212295	5.25141841123959	enhancer	molregno	218135	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(O)CC[C@]34C)[C@@H]1CC(=O)C2	1127	17
328206	predicted	3.02264270533468	5.20266718087354	enhancer	molregno	328206	C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O	1127	3
442034	predicted	3.03383419566634	5.33956711951429	enhancer	drug	EPIETIOCHOLANOLONE	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O	1127	4
1627777	predicted	3.03324671292176	5.0475841966154	enhancer	molregno	1627777	C[C@@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H]3CCC4=O	1127	2
750037	predicted	3.00835809565123	5.15730533840978	enhancer	molregno	750037	C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@H]2CC[C@@]4(C)[C@H]3CCC4=O	1127	7
1825710	predicted	3	5.33872450017572	enhancer	molregno	1825710	C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]23	1127	2
1627792	predicted	3.04884948677617	5.00966632638015	enhancer	molregno	1627792	C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H]3CCC4=O	1127	2
441975	actual	3	5.38886035082012	enhancer	drug	EPIANDROSTERONE	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O	1127	21
818978	predicted	3.00076668898761	5.28711406568885	enhancer	molregno	818978	C[C@@]12CCC(O)C[C@H]1CCC3C2CC[C@@]4(C)C3CCC4=O	1127	4
706055	predicted	3.02618470272181	5.26905741403298	enhancer	molregno	706055	C[C@]12CC[C@@H](O)CC1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O	1127	7
944087	actual	6.482	2.00043451177402	inhibitor	molregno	944087	CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCN(CC)c2ccccc2	6895	6
773038	predicted	4.67208400296166	3.27215047298667	inhibitor	molregno	773038	CCCS(=O)(=O)N1CCC(CC1)C(=O)NCCN(CC)c2ccccc2	6041	5
627610	predicted	3.21395859080004	5.09914415125115	enhancer	molregno	627610	CC1(C)CC(CC(C)(C)N1[O])NC2NC=Nc3c2ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O	364	4
572460	predicted	3.18753063169585	5.01807293852155	enhancer	molregno	572460	CCOC(=O)\C=C\C(=O)N(CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)N1CCNCC1	4022	2
18718	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	18718	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O	139	2
1544899	predicted	3.19684797677964	5.322882922354	enhancer	molregno	1544899	NC(=N)NCCC[C@@H]1NC(=O)C[C@@H]2O[C@H](CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O	5	4
99256	predicted	3.19684797677964	5.322882922354	enhancer	molregno	99256	NC(=N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N	5	3
1524527	predicted	3.16047657388997	5.79710875872616	enhancer	molregno	1524527	CCCC\C=C\C=C\C=C\[C@@H]1CC[C@@H](OC(=O)C)[C@H](C)N1C	9121	4
563607	predicted	3.23914845478026	5.41097188786657	enhancer	molregno	563607	CCCCCCOc1c(C)cc(cc1C)C(=O)CCN(C)C	3830	5
628175	predicted	4.72943214239036	3.96531880133221	inhibitor	molregno	628175	[K+].CCOP(=O)([O-])C[C@@H]1CC[C@@]2(CC1)OO[C@]3(O2)C4CC5CC(CC3C5)C4	4375	2
1307425	predicted	3.35235940545332	5.28589926049026	enhancer	molregno	1307425	Cl.CCCCCCCCCCNCCSSCc1ccc(Cl)cc1	8222	10
433976	predicted	3.19684797677964	5.13241330604566	enhancer	molregno	433976	NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2	546	2
271268	predicted	3.19684797677964	5.13241330604566	enhancer	molregno	271268	NC(=N)NCCC[C@H](NC(=O)CN1CCN[C@@H](CCCNC(=N)N)C1=O)C(=O)c2nccs2	546	3
1059954	predicted	3	5.63894839404538	enhancer	molregno	1059954	C\C(=N/NC(=N)N)\c1cc(NC(=O)CCCCCNC(=N)N)cc(c1)\C(=N\NC(=N)N)\C	7109	2
317355	predicted	4.33425	2.31674563809031	inhibitor	molregno	317355	CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NCCCCN(C)C	2476	5
316989	predicted	4.33425	2.31674563809031	inhibitor	molregno	316989	CCC(CC)c1cccc(c1)[C@@H](C)C(=O)NCCCN(C)C	2476	3
1238014	predicted	3	5.19407488094707	enhancer	molregno	1238014	CN(C)CCN1CCN(CC1)C2CN(CCc3ccccc3)S(=O)(=O)C2	7897	2
1699449	predicted	3.0155913304644	5.40420325390613	enhancer	molregno	1699449	CCCCN(CC)CC\N=C\1/C(=O)C(=C1N2CCN(CC2)C(=O)OCC)O	6275	5
89143	predicted	3.2404540017017	5.23130247791996	enhancer	molregno	89143	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](OCC2CCCCC2)[C@H](O)CO)C(=O)O.OC(=O)C(F)(F)F	247	3
223685	predicted	3.91433355780292	5.17858590387135	enhancer	molregno	223685	CC(C)C[C@H]([C@H](C)N(O)C=O)C(=O)N[C@@H]([C@H](C)CC\N=C(\N)/N[N+](=O)[O-])C(=O)Nc1nccs1	1596	6
328187	predicted	4.33425	2.513075908788	inhibitor	molregno	328187	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2O	308	2
1510582	predicted	5.001375	2.513075908788	inhibitor	molregno	1510582	C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC2	308	2
328105	predicted	4.6678125	2.513075908788	inhibitor	molregno	328105	C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC2	308	5
1726347	predicted	3.22821245607028	5.36805676577399	enhancer	molregno	1726347	COC(=O)CCSC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C	9585	2
1546394	predicted	3.19684797677964	5.49094161490263	enhancer	molregno	1546394	CCC[C@H](NC(=O)[C@@H](N)CNC(=O)\C=C\C(=O)OC)C(=O)N[C@@H](CCCCN)C(=O)O	1356	2
89620	predicted	3.19684797677964	5.49094161490263	enhancer	molregno	89620	CC(=O)NCCCCCO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](N=C(N)N)[C@H]1NC(=O)C)C(=O)O	247	2
1267548	predicted	4.31530116453801	3.61743172839951	inhibitor	molregno	1267548	[I-].[I-].C[n+]1ccn(CCCCCCCCCCCn2cc[n+](C)c2)c1	7962	4
133982	predicted	3.19684797677964	5.34751336823477	enhancer	molregno	133982	CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)C(=O)CCCCN=C(N)N	104	3
60944	predicted	3.19684797677964	5.37473072458781	enhancer	molregno	60944	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](OC(=O)NCCCCCCN)[C@H](O)CO)C(=O)O	247	3
173661	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173661	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C)C(=O)N	104	3
98228	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	98228	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O	104	3
1356540	predicted	4.50125613135647	2.94186974670685	inhibitor	molregno	1356540	CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C	8602	3
1590697	predicted	4.6011	2.990529108639	inhibitor	molregno	1590697	CC(C)(C)[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C	308	2
378754	predicted	4.33425	2.990529108639	inhibitor	molregno	378754	CC(C)(C)[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C	308	2
1004021	predicted	3.08076463636396	5.16695531889008	enhancer	molregno	1004021	CCCCC(CC)CNCc1cccn1CCN2CCOCC2.OC(=O)C(=O)O	6008	11
1631635	predicted	3.19684797677964	5.08015273054985	enhancer	molregno	1631635	CCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC[C@H](O)[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)C(=O)O	340	3
1546883	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	1546883	CC(C)(C)OC(=O)N[C@H](CCCNC(=O)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O	624	2
1064397	predicted	3.00362047577483	5.49094161490263	enhancer	molregno	1064397	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCOCN)C(=O)NCC(=O)O	5	2
1546962	predicted	3.19684797677964	5.34751336823477	enhancer	molregno	1546962	CC(C)(C)OC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O	624	2
1546905	predicted	3.39369595355928	5.23130247791996	enhancer	molregno	1546905	CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O	624	2
1546906	predicted	3.39369595355928	5.23130247791996	enhancer	molregno	1546906	CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O	624	2
51707	predicted	3.18753063169585	5.21203421838615	enhancer	molregno	51707	NCC1OC(OC2C(N)CC(N)(CO)C(OC3OC(CN=[N+]=[N-])C(O)C(N)C3O)C2O)C(N)C(O)C1O	1599	9
300157	predicted	3	6.49725888843026	enhancer	molregno	300157	CCN(CC)CCCNC1CCN(CC2CCCCC2)CC1	2352	3
1941327	predicted	3.14191447180167	5.50019554007722	enhancer	molregno	1941327	CCCCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C	1680	2
641321	predicted	3	5.02899726627425	enhancer	molregno	641321	NCCC1C(O)C(OC2C(O)C(N)CC(N)C2OC3OC(CN)C(O)C(O)C3N)OC1CO	349	2
325123	predicted	3.19684797677964	4.98358633779813	enhancer	molregno	325123	NCC1CCC(N)C(OC2C(N)CC(N=C(N)N)C(C2O)C3OC(CO)C(O)C(N)C3O)O1	2316	6
480114	predicted	3.05902280322291	5.04175929455018	enhancer	molregno	480114	CCCCCCCCCCOC[C@H](O)COP(=O)([O-])CCC[N+](C)(C)C	3786	2
479905	predicted	3.05902280322291	5.04175929455018	enhancer	molregno	479905	CCCCCCCCCCOC[C@@H](O)COP(=O)([O-])CCC[N+](C)(C)C	3786	2
1441131	predicted	4.3465171566075	3.4863258260494	inhibitor	molregno	1441131	Oc1cc2C(=O)c3ccc(Sc4ccc(Br)cc4)cc3C(=O)c2cc1O	8834	3
2033739	predicted	4.35810684426895	3.16302654117371	inhibitor	molregno	2033739	OC(=O)c1ccc2c(c1)nc(Nc3ccc(Cl)c(c3)C(F)(F)F)c4ccncc24	11135	2
90740	predicted	3.02449570404482	5.30521092267932	enhancer	molregno	90740	Fc1cccc(F)c1Cn2c(nc3c(Cl)cccc23)c4c(F)cccc4F	643	4
916879	actual	3	5	enhancer	molregno	916879	OC(=O)c1ccc(cc1)N2C(=O)c3cccc4c(ccc(C2=O)c34)C(=O)O	4637	30
428677	predicted	4.30766808333535	2.51604253121287	inhibitor	molregno	428677	Oc1c(Br)cc(cc1Br)C(=O)Nc2cccc(NC(=O)c3cc(Br)c(O)c(Br)c3)c2	2872	3
2069878	predicted	4.42109701110874	3.72685082431388	inhibitor	molregno	2069878	Oc1ccc(cc1C(=O)N\N=C\c2c(F)cccc2Cl)c3ccc(F)cc3F	4704	2
2015783	predicted	3.05239074133087	5.16594724855323	enhancer	molregno	2015783	FC(F)(F)c1ccc(c(Cl)c1)c2cccc3cc(ccc23)S(=O)(=O)Nc4occn4	11174	2
1263087	predicted	4.28495638372774	2.61921980835725	inhibitor	molregno	1263087	Fc1ccc(Cl)cc1Nc2nc3c(cccc3c4cnccc24)c5nnc[nH]5	7940	5
1262890	predicted	4.28495638372774	3.25086790690802	inhibitor	molregno	1262890	Fc1ccc(Nc2nc3c(cccc3c4cnccc24)c5nnc[nH]5)c(Cl)c1	7940	3
2010814	predicted	4.5813646631799	3.04404025060154	inhibitor	molregno	2010814	OC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)c4ccccc4F	11130	2
1069198	predicted	4.34278066839642	3.32949090552999	inhibitor	molregno	1069198	[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cc(F)cc(F)c4)cc1S(=O)(=O)[O-]	3183	2
386546	predicted	3.11717327582792	5.11373700635071	enhancer	molregno	386546	Fc1cccc(c1F)c2nc3ccn(Cc4ccc(cc4)C(F)(F)F)cc3n2	2784	3
1833338	predicted	3.15797033138915	5.22879853322084	enhancer	molregno	1833338	Nc1cnc2sc(c(c3cccc(F)c3)c2c1)S(=O)(=O)c4cccc(c4)C#N	10017	2
1833337	predicted	3.15797033138915	5.22879853322084	enhancer	molregno	1833337	Nc1cnc2sc(c(c3ccc(F)cc3)c2c1)S(=O)(=O)c4cccc(c4)C#N	10017	2
1833339	predicted	3.1850077151429	5.22879853322084	enhancer	molregno	1833339	Nc1cnc2sc(c(c3ccccc3F)c2c1)S(=O)(=O)c4cccc(c4)C#N	10017	2
501156	predicted	3	5.11164627084851	enhancer	molregno	501156	Oc1cccc2c1ccc3c(cc(C(=O)c4ccccc4)n23)C#N	3781	4
2000777	predicted	5.492	2.44366913510208	inhibitor	molregno	2000777	OC(=O)c1ccc(cc1O)n2cc(C#N)c(c2)c3cc4ccccc4s3	11175	2
870237	predicted	4.41568274861251	2.51924558888294	inhibitor	molregno	870237	OC(=O)c1ccc(CN2C(=O)c3cccc4c(ccc(C2=O)c34)[N+](=O)[O-])cc1	4771	23
167439	predicted	4.38163901721267	3.86995249452938	inhibitor	molregno	167439	O=C1Cc2c(N1)c3c4ccccc4sc3c5[nH]c6ccccc6c25	220	10
2090902	predicted	4.956	3.27072955145704	inhibitor	molregno	2090902	c1ccn2c(c1)c[n+]3nc4c5cccc6cccc(c4cc23)c56	11618	2
378794	predicted	5.7235	2.92772145351637	inhibitor	molregno	378794	OC(=O)C(=O)CC(=O)c1ccc2ccc3cccc4ccc1c2c34	2882	2
1680047	predicted	5.50206204142958	3.82283713181681	inhibitor	molregno	1680047	Oc1c(Br)cc(\C=N\c2ccc3[nH]c(nc3c2)c4ccccc4)c(O)c1Br	3335	34
1069197	predicted	4.3315557872383	3.48017894022152	inhibitor	molregno	1069197	[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(Br)c4)cc1S(=O)(=O)[O-]	3183	3
596829	predicted	4.30910602492206	3.28851862963917	inhibitor	molregno	596829	[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(Br)cc4)cc1S(=O)(=O)[O-]	3183	2
1796853	predicted	3.25943295943167	5.01799614341047	enhancer	molregno	1796853	FC1=C(CCc2ccccc2)NC(=O)C(=C1Oc3cc(Cl)cc(c3)C#N)Cl	9838	2
612786	predicted	4.64177896872442	2.68619039716844	inhibitor	molregno	612786	OC1=C(NS(=O)(=O)c2ccccc12)C(=O)Nc3ccc(nc3)c4ccc(Cl)c(Cl)c4	4265	3
146910	predicted	4.29533446666828	2.59163618178014	inhibitor	molregno	146910	Oc1c(c2ccncc2)c(nn1c3ccc(Cl)cc3)c4ccc(F)cc4	1289	3
1568796	predicted	4.78070961034197	2.88933631921523	inhibitor	molregno	1568796	C\C(=N/Nc1nc2c(F)cccc2s1)\c3oc(cc3)c4ccc(Cl)c(c4)C(=O)O	9249	2
757894	predicted	4.7015663230215	3.07347654772564	inhibitor	molregno	757894	OC(=O)c1cc(NN=C2c3ccccc3c4ccccc24)ccc1Cl	5970	22
343588	predicted	4.7035	3.27464869575671	inhibitor	molregno	343588	OC(=O)c1ccc2[nH]c(nc2c1)c3ccc(Oc4ccc(Cl)cc4)cc3	1422	2
438641	predicted	4.31331535535636	2.68411249974928	inhibitor	molregno	438641	[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(Cl)c4)cc1S(=O)(=O)[O-]	3183	6
438642	predicted	4.30910602492206	2.43342077001285	inhibitor	molregno	438642	[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(Cl)cc4)cc1S(=O)(=O)[O-]	3183	14
1604163	predicted	3	5.3910053349759	enhancer	molregno	1604163	Nc1ccc2COc3cc(Nc4cc(F)c(F)cc4F)ccc3C(=O)c2c1	9390	2
365710	predicted	4.31477129587262	2.58158954366404	inhibitor	molregno	365710	OC(=O)c1c(O)c(Cc2c[nH]c3ccccc23)nc4c(cccc14)C(F)(F)F	2798	2
434495	predicted	3	5.50019554007722	enhancer	molregno	434495	Cc1cn2cc(cc2c(n1)C#Cc3cccc(c3)c4cn[nH]c4)C(F)(F)F	3236	2
1518554	predicted	4.47878063169585	2.5417692704187	inhibitor	molregno	1518554	Cn1nccc1c2cc(ccc2Oc3ccc(cc3C#N)S(=O)(=O)Nc4ncns4)C(F)(F)F	9080	2
386477	predicted	3.05003439850807	5.56496347900152	enhancer	molregno	386477	Fc1ccccc1c2nc3ccn(Cc4ccc(cc4)C(F)(F)F)cc3n2	2784	4
19187	predicted	3.13139673299231	5.15916388791713	enhancer	drug	PD-169316	[O-][N+](=O)c1ccc(cc1)c2nc(c3ccc(F)cc3)c([nH]2)c4ccncc4	1714	279
1526733	predicted	4.40889386715244	2.93601666203961	inhibitor	molregno	1526733	O=C(\C(=C\c1c[nH]c2ccccc12)\C#N)c3c[nH]c4ccccc34	9115	9
1570725	predicted	4.50756714551855	2.65511921587276	inhibitor	molregno	1570725	OC(=O)c1nc2cc(Nc3cccc(c3)C#C)ccc2n4cccc14	9266	4
1570736	predicted	4.95256714551855	2.46500960931275	inhibitor	molregno	1570736	OC(=O)c1ccc2nc(Nc3cccc(c3)C#C)c4cccn4c2c1	8377	9
1570734	predicted	4.86792566962833	2.00043451177402	inhibitor	molregno	1570734	OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4cccn24	8377	9
1570738	predicted	4.88300066962833	2.46500960931275	inhibitor	molregno	1570738	OC(=O)c1cccc2nc(Nc3cccc(c3)C#C)c4cccn4c12	8377	4
1570730	predicted	4.45860602492206	3.02731628651402	inhibitor	molregno	1570730	OC(=O)c1cc2c(Nc3cccc(c3)C#C)nc4ccccc4n2c1	8377	9
494923	predicted	4.31990739610867	2.68985089754931	inhibitor	molregno	494923	O=C1C(=COc2ccccc12)[C@H](c3ccc(cc3)C#N)n4ccnc4	2858	2
374540	predicted	4.31990739610867	2.68985089754931	inhibitor	molregno	374540	O=C1C(=COc2ccccc12)[C@@H](c3ccc(cc3)C#N)n4ccnc4	2858	2
353348	predicted	4.35414645754672	4.47107591723845	inhibitor	molregno	353348	O=C1C(=C(Oc2ccccc12)c3ccc(cc3)C#N)Cn4ccnc4	2706	2
355914	predicted	4.99228787452804	2.79234752782769	inhibitor	molregno	355914	Nc1ccc(cc1)c2cc3[nH]c4ccc(O)cc4c3c5C(=O)NC(=O)c25	2728	3
515631	predicted	4.47637015828398	3.85575723635636	inhibitor	molregno	515631	OC(=O)c1cccc2oc(nc12)c3cccc(O)c3NC(=O)c4ccccn4	239	3
846469	actual	6.753	2.00043451177402	inhibitor	molregno	846469	OC(=O)c1ccc(cc1)N2C(=O)NC(=O)\C(=C/c3c[nH]c4ccccc34)\C2=O	4749	12
513661	predicted	3.23457737152818	5.1795483953399	enhancer	molregno	513661	CSc1oc(nn1)c2cc3c4ccccc4[nH]c3c(n2)c5cccc(c5)[N+](=O)[O-]	3632	4
1308805	actual	3	5.57540779655652	enhancer	molregno	1308805	[O-][N+](=O)c1oc(\C=N\NC(=O)c2cc(nc3ccccc23)c4ccncc4)cc1	3101	24
140016	predicted	4.32114645754672	2.72931251378441	inhibitor	molregno	140016	OC1=CC(=O)C(=C(C1=O)c2c([nH]c3ccccc23)c4ccccc4)O	543	4
134173	predicted	4.30432308460291	3.09292400742708	inhibitor	molregno	134173	OC(=O)c1ccccc1C(=O)c2ccc(Oc3ccccc3)c(c2)[N+](=O)[O-]	1785	2
400755	predicted	4.71575	2.7686740583723	inhibitor	molregno	400755	OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccccc3O)c2)c(Br)c1	3014	3
400756	predicted	4.71575	2.7686740583723	inhibitor	molregno	400756	OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3cccc(O)c3)c2)c(Br)c1	3014	3
400757	predicted	4.71575	2.7686740583723	inhibitor	molregno	400757	OC(=O)Cc1cc(Br)c(Oc2ccc(O)c(Oc3ccc(O)cc3)c2)c(Br)c1	3014	3
327884	predicted	4.29734270725055	2.00043451177402	inhibitor	molregno	327884	OC(=O)CCC(=O)Nc1cc(Cl)c(c(Cl)c1)c2cccc3c(Br)c(O)ccc23	2537	3
1796727	predicted	3.03564470502115	5.0716763757155	enhancer	molregno	1796727	CC1=C(Cc2ccccc2)C(=C(Br)C(=O)N1)Oc3cc(Cl)cc(c3)C#N	9837	3
847817	actual	3	5.2498774732166	enhancer	molregno	847817	Brc1ccc(cc1)c2cn3c(CCc4ccc5cccnc5c34)n2	4866	20
1587594	predicted	4.68937081021591	3.69167381705607	inhibitor	molregno	1587594	COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(n3c4ccc(Cl)cc24)C(F)(F)F)c1Cl	9363	5
1796837	predicted	3	5.12385144536347	enhancer	molregno	1796837	ClC1=C(Oc2cc(Cl)cc(c2)C#N)C=C(CCc3ccccc3)NC1=O	9838	2
1568802	predicted	4.584	2.49144803984807	inhibitor	molregno	1568802	C\C(=N/Nc1nc2ccccc2s1)\c3ccc(s3)c4ccc(Cl)c(c4)C(=O)O	9249	2
1568817	predicted	4.4166817589555	2.52106529227776	inhibitor	molregno	1568817	C\C(=N/Nc1nc2ccccc2s1)\c3oc(cc3)c4cccc(C(=O)O)c4Cl	9249	2
1294018	predicted	3	4.98320099868049	enhancer	molregno	1294018	Cc1oc(nn1)C(C#N)C2=C(Cl)C=NN(Cc3cccc4ccccc34)C2=O	8452	3
1006325	actual	3	5.36797678529459	enhancer	molregno	1006325	Fc1ccc(cc1)C(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2	4486	3
2007551	predicted	3.2499553378747	5.50019554007722	enhancer	molregno	2007551	C\C(=N\N1C=C(O)NC1=O)\c2ccc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4	10913	2
2004789	predicted	3	5.08746692622247	enhancer	molregno	2004789	Nc1ccc(cc1)c2ccc3c4ccccc4C(O)(c3c2)C(F)(F)F	10993	2
1791345	predicted	3	5.1419752628733	enhancer	molregno	1791345	COc1ccc(C(=O)Nc2ccc(cc2F)c3ccc(F)cc3F)c(O)c1	8983	2
733145	actual	3	5.06963592814139	enhancer	molregno	733145	CCc1cc2C(=O)C(=C(Oc2cc1OCC(=O)O)C(F)(F)F)c3ccc(F)cc3	6484	2
488322	predicted	3.31809140907658	5.14499895323053	enhancer	molregno	488322	Fc1ccc(NC(=S)NNC(=O)c2onc(n2)c3cccc4ccccc34)cc1	3728	2
706808	predicted	3.26342505963233	5.19935764205321	enhancer	molregno	706808	Cc1cc(\C=C/2\C(=O)Nc3ccc(F)cc23)c4cccccc14	4571	2
706809	predicted	3.26342505963233	5.19935764205321	enhancer	molregno	706809	Cc1cc(\C=C\2/C(=O)Nc3ccc(F)cc23)c4cccccc14	4571	2
2000701	predicted	4.63475	2.00043451177402	inhibitor	molregno	2000701	OC(=O)c1ccc(cc1)n2cc(\C=C\c3ccccc3)c(c2)C#N	11167	2
948056	predicted	4.7895	2.08126203012027	inhibitor	molregno	948056	OC(=O)c1cccc(NN=C2c3ccccc3c4ccccc24)c1	4741	19
1681659	actual	6.579	2.00043451177402	inhibitor	molregno	1681659	OC(=O)c1cccc2\C(=N\Nc3ccccc3)\c4ccccc4c12	4741	17
30025	predicted	3	5.71859900169396	enhancer	molregno	30025	COc1cc2[nH]c(cc2cc1c3ocnc3)c4csc5ccccc45	1234	2
85743	predicted	4.56312190395303	3.47367068197035	inhibitor	molregno	85743	[O-][N+](=O)c1ccc2NC(=O)C(c3ccccc3)(c4ccccc4)c2c1	906	2
587949	actual	3	5.14017870316504	enhancer	molregno	587949	Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCc4cccnc4	4095	30
1587283	predicted	4.348568134306	3.25959736945764	inhibitor	molregno	1587283	CC1=CC(=O)Oc2c1ccc(O)c2c3nn(cc3C=O)c4ccccc4	9382	2
641549	predicted	4.29279636271105	3.77466514779326	inhibitor	molregno	641549	Oc1c(ccc2ccccc12)N=Nc3ccc(c4ccccc34)S(=O)(=O)O	1802	2
757134	predicted	6.615	2.00043451177402	inhibitor	molregno	757134	OC(=O)c1ccccc1NS(=O)(=O)c2cccc(c2)N3Sc4ccccc4C3=O	5704	39
815348	predicted	6.627	2.00043451177402	inhibitor	molregno	815348	OC(=O)c1ccc(cc1)S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2	6527	12
916332	predicted	6.753	2.00043451177402	inhibitor	molregno	916332	OC(=O)c1cccc(c1)S(=O)(=O)Nc2ccc(O)c(Sc3nc4ccccc4s3)c2	6527	9
1948124	predicted	5.81336994454119	3.47585476293481	inhibitor	molregno	1948124	OC(=O)\C(=C\C(=O)C1=CN(Cc2ccc(cc2)[N+](=O)[O-])c3ccccc3C1=O)\O	10750	4
918590	actual	3	8.99995656838041	enhancer	molregno	918590	[Br-].Cc1csc2cc(c3cccc(c3)[N+](=O)[O-])c(c[n+]12)c4cccc(c4)[N+](=O)[O-]	7774	4
736816	actual	6.962	2.00043451177402	inhibitor	molregno	736816	OC(=O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(n1)C3=Cc4ccccc4OC3=O	5549	13
875968	actual	5.411	2.00043451177402	inhibitor	molregno	875968	OC(=O)c1ccccc1C(=O)Nc2ccc(Nc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])cc2	5798	11
1176203	predicted	4.82326022600963	3.56790645203238	inhibitor	molregno	1176203	c1ccc(nc1)c2n[nH]cc2c3ccnc(c3)n4cnc5ccccc45	7647	2
2033815	predicted	4.35208203958303	3.16298443951099	inhibitor	molregno	2033815	C1COc2cc(Nc3nc4cc(ccc4c5sccc35)c6nnn[nH]6)ccc2O1	11141	2
1062569	predicted	3.08007663826338	5.68198143048251	enhancer	molregno	1062569	Oc1cccc(c1)c2ccc3c(c(O)ccc3c2)c4cocc4	7130	3
395977	predicted	3.00841866086859	5.21346060826589	enhancer	molregno	395977	Cc1ccc(C)c(c1)C2=C(C#N)C(=O)NC(=C2)c3cc(Br)ccc3O	3000	2
395967	predicted	3.00841866086859	5.21346060826589	enhancer	molregno	395967	Cc1ccc(C2=C(C#N)C(=O)NC(=C2)c3cc(Br)ccc3O)c(C)c1	3000	2
1065216	predicted	3.01090150623051	5.17331737357246	enhancer	molregno	1065216	[O-][N+](=O)c1ccccc1S(=O)(=O)N2CC(OCc3ccccc23)n4cnc5c(Br)ncnc45	7136	2
1065215	predicted	3.01090150623051	5.17331737357246	enhancer	molregno	1065215	[O-][N+](=O)c1ccc(cc1)S(=O)(=O)N2CC(OCc3ccccc23)n4cnc5c(Br)ncnc45	7136	2
442259	predicted	3.02377298930724	5.19640491750397	enhancer	molregno	442259	COc1cccc(c1)C2CC(=O)Oc3ccc4cc(Br)ccc4c23	3221	2
759711	actual	3	5.0871501757189	enhancer	molregno	759711	CC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c3ccc(Br)cc3	6185	10
520056	predicted	3	4.99434904218859	enhancer	molregno	520056	Clc1ccc([C@@H]2C[C@@H]3Cc4ccc5ccccc5c4N2O3)c(Cl)c1	3694	4
533554	predicted	4.36863052200759	3.09121770103255	inhibitor	molregno	533554	Cc1nc(C)c(c(O)c1Cl)c2ccc(cc2)C(=O)c3ccc(Cl)cc3	3938	2
844695	actual	3	8.99995656838041	enhancer	molregno	844695	[O-][N+](=O)c1ccc(N2CCN(CC2)C(=O)c3cc(F)c(F)cc3Cl)c4cccnc14	4456	12
1680120	actual	5.737	2.00043451177402	inhibitor	molregno	1680120	OC(=O)c1cc(N\N=C\c2ccc(cc2)c3ccccc3)ccc1Cl	5970	23
876961	predicted	5.609	2.00043451177402	inhibitor	molregno	876961	OC(=O)c1ccccc1NC(=O)CCN2C(=S)S\C(=C/c3ccccc3Cl)\C2=O	4969	18
1687615	actual	5.281	2.00043451177402	inhibitor	molregno	1687615	COc1cc(\C=N\Nc2ccc(Cl)c(c2)C(=O)O)ccc1OC(=O)c3cccs3	4664	21
152562	predicted	5.31845299563032	2.67702177189188	inhibitor	molregno	152562	NC(=N)c1ccc2[nH]c(nc2c1)c3cc(Cl)cc(c3O)c4ccccc4	595	7
371241	predicted	4.7035085984049	2.96772119079523	inhibitor	molregno	371241	OP(=O)(O)C(C(=O)Nc1ccc2ccccc2c1)c3csc4ccc(Cl)cc34	2832	9
1622938	predicted	4.30500539529295	2.96384509880726	inhibitor	molregno	1622938	OC(=O)c1cc(ccc1O)c2ccccc2OCc3ccccc3Cl	9509	2
2085830	predicted	3.19613497898447	5.14724791781876	enhancer	molregno	2085830	NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)cc3F)c2)c1	11573	4
2085831	predicted	3.19613497898447	5.06975170823953	enhancer	molregno	2085831	NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(F)c(F)c3)c2)c1	11573	4
2023618	predicted	4.41125	2.48515142374211	inhibitor	molregno	2023618	FC(F)(F)CNC(=O)Nc1cccc(c1)c2cnc3cc(ccn23)C4=NNC(=O)C=C4	10898	3
2026588	predicted	3.06141411899566	5.25458804821761	enhancer	molregno	2026588	Cc1nc2ccc(nc2n3c(nnc13)c4cc(ccc4F)C5(O)CCOC5)C(F)(F)F	11234	3
2026602	predicted	3.02180301246103	5.1392256051199	enhancer	molregno	2026602	Cc1nc2ccc(nc2n3c(nnc13)c4cc(OC5COCC5O)ccc4F)C(F)(F)F	11245	3
806852	actual	3	6.19497660321606	enhancer	molregno	806852	OS(=O)(=O)CCN1C(=S)S\C(=C/2\C(=O)N(Cc3ccc(F)cc3)c4ccccc24)\C1=O	4044	13
345238	predicted	5.104	2.88437590241643	inhibitor	molregno	345238	NC(=N)c1ccc2[nH]c(nc2c1)c3cccc(c3O)c4cc(F)ccc4O	595	2
591207	predicted	4.385	4.37134493275415	both	molregno	591207	N1C(c2ccccc2)c3c[nH]c4nccc(c5ccccc15)c34	4197	2
1501165	predicted	4.43825	3.65486100992113	inhibitor	molregno	1501165	NC1=NC(c2c[nH]c3ccccc23)c4c(O1)ccc5ccccc45	9039	2
774031	actual	5.539	2.00043451177402	inhibitor	molregno	774031	O=C(Nc1cccc(c1)c2cn3ccccc3n2)c4ccccc4	4681	11
311160	predicted	4.516138990268	3.33334294953895	inhibitor	molregno	311160	CN(C)\C=C\c1c2C(=O)c3ncccc3C(=O)c2nc4ccccc14	2425	48
175298	predicted	4.76514993649403	3.62781088291368	inhibitor	molregno	175298	Nc1ccc2c(Nc3ccc(cc3)C(=O)O)c4ccccc4nc2c1	1588	2
1819471	predicted	4.64475	2.22600812240026	inhibitor	molregno	1819471	Nc1ccc(O)c(c1)c2nc3ccc(cc3[nH]2)C(=O)c4ccccc4	9853	3
584288	predicted	4.83259941235771	3.06526899851091	inhibitor	molregno	584288	Nc1ccc(cc1)C(=O)Nc2ccc(cc2)c3oc4ccccc4n3	4134	4
57465	predicted	4.76514993649403	2.92719726407533	inhibitor	molregno	57465	NC(=N)c1ccc2nc(oc2c1)c3ccc(Oc4ccccc4)cc3	1407	3
957990	predicted	5.18403839622002	2.5646573541309	inhibitor	molregno	957990	Oc1ccc(cc1)C(=O)NNc2c3ccccc3nc4ccccc24	5010	22
775226	predicted	6.132	2.00043451177402	inhibitor	molregno	775226	Oc1cccc(c1)C(=O)NNc2c3ccccc3nc4ccccc24	5167	21
732855	actual	7.095	2.00043451177402	inhibitor	molregno	732855	Oc1ccccc1C(=O)NNc2c3ccccc3nc4ccccc24	4868	28
874290	predicted	3	5.15493353585031	enhancer	molregno	874290	O=C(N1CCc2ccccc2C1)c3cc4C(=O)N5C=CC=CC5=Nc4s3	5477	17
257184	predicted	4.96402912497212	2.89415738252125	inhibitor	molregno	257184	OCc1ccc(\C=N\NC(=O)c2ccc(O)c(c2)C#N)c3ccccc13	526	2
828813	actual	7.208	2.00043451177402	inhibitor	molregno	828813	Oc1ccc(C(=O)NNc2c3ccccc3nc4ccccc24)c(O)c1	4868	28
689563	predicted	5.879	2.51176525647068	inhibitor	molregno	689563	Oc1cc(cc(O)c1O)c2nc(Nc3ccccc3)c4ccccc4n2	4519	3
1577101	predicted	4.36430637850729	2.06590298218389	inhibitor	molregno	1577101	CN1\C(=N\c2cccc(c2)C(=O)O)\S\C(=C/c3c[nH]c4ccccc34)\C1=O	9327	2
938589	actual	3	5.03476210625921	enhancer	molregno	938589	O=C1NC(=O)C(=Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)N1	4706	16
517780	predicted	4.30103527254902	3.11166707144258	inhibitor	molregno	517780	Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(c4)S(=O)(=O)N)cc1S(=O)(=O)O	3183	16
190867	predicted	4.62279505855715	3.4899087230835	inhibitor	molregno	190867	CC(=O)C1=C(Oc2ccccc2n3cccc13)c4ccccc4	749	2
162720	predicted	4.2911983680924	2.93602260262344	inhibitor	molregno	162720	Cc1cccc2cc(oc12)c3ccc([nH]3)c4ccc(cc4)C(=O)O	136	4
190775	predicted	5.26035694954683	2.00043451177402	inhibitor	molregno	190775	CC(=O)OC1=C(Oc2ccccc2n3cccc13)c4ccccc4	787	2
715781	predicted	3.565	6.23004550718745	enhancer	molregno	715781	Oc1cc(O)c2C(=O)c3ccccc3N(Cc4ccccc4)c2c1	1450	2
173823	predicted	3.83445549708373	5.28423185274171	enhancer	molregno	173823	Nc1ccc(SC2c3cccc(O)c3C(=O)c4c(O)cccc24)cc1	816	4
174573	predicted	4.5265	3.64171986787657	inhibitor	molregno	174573	Nc1ccccc1SC2c3cccc(O)c3C(=O)c4c(O)cccc24	816	4
267637	predicted	4.72975	2.79682200874496	inhibitor	molregno	267637	Oc1cc(cc(c1O)[N+](=O)[O-])C(=O)Cc2ccc(cc2)c3ccccc3	998	2
1204927	actual	3	5.0871501757189	enhancer	molregno	1204927	O=S(=O)(NCc1ccc2OCOc2c1)c3ccc4oc5ccccc5c4c3	7898	2
135335	predicted	4.33425	3.59781562371392	inhibitor	molregno	135335	O=C1N2CCSC2(c3ccccc13)c4cccc5ccccc45	1119	2
135536	predicted	4.33425	4.00265418534251	inhibitor	molregno	135536	O=C1N2CCSC2(c3ccccc3)c4c1ccc5ccccc45	1119	2
135540	predicted	4.33425	4.00265418534251	inhibitor	molregno	135540	O=C1N2CCSC2(c3ccccc3)c4cc5ccccc5cc14	1119	2
6782	predicted	3.04360602492206	5.16293718541895	enhancer	molregno	6782	CCN(c1ccc(Br)cc1Br)c2nc(C)cc(n2)c3ccccc3C(F)(F)F	1964	2
1335943	predicted	3.11435569182703	5.04544142939389	enhancer	molregno	1335943	COc1cc(\C=N\NC(=O)c2oc(COc3cccc(Cl)c3)cc2)cc(Br)c1O	8485	2
464315	predicted	4.4315	4.5151478438571	both	drug	DISCORHABDIN U	CSC1=CC(=O)C(=C[C@]12C=CNC3=C2C4=NCCc5cn(C)c(C3=O)c45)Br	2647	4
1570752	predicted	4.91870961034197	2.66217706877492	inhibitor	molregno	1570752	CN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(Cl)c(Cl)c3	9269	2
1570750	predicted	5.031	2.59247253221494	inhibitor	molregno	1570750	OC(=O)c1sc(cc1NC(=O)NCCc2ccccc2)c3ccc(Cl)c(Cl)c3	9267	4
2009210	predicted	4.66226365983353	2.93494945880684	inhibitor	molregno	2009210	OC(=O)C[C@@H](Cc1ccc(cc1)c2cccc(Cl)c2)NC(=O)C(F)(F)C(F)(F)C(=O)O	10931	2
1262698	predicted	3	5.02728372873027	enhancer	molregno	1262698	Cc1cc(nn1Cc2cc(Cl)cc3cc(oc23)c4ccccc4)C(=O)N	3309	2
972307	actual	5.363	2.00043451177402	inhibitor	molregno	972307	COc1ccc(NC2N(C(=O)c3ccccc23)c4cccnc4)cc1Cl	5185	6
394030	predicted	4.34047979088006	3.0011288902138	inhibitor	molregno	394030	OC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3	2987	3
1009626	actual	6.297	2.00043451177402	inhibitor	molregno	1009626	Clc1cnc(nc1C(=O)NCc2ccc3OCOc3c2)S(=O)(=O)Cc4ccccc4	5818	21
1162570	predicted	4.726125	3.82932930380444	inhibitor	molregno	1162570	Fc1ccc2C(=CC(=O)Nc2c1F)Cn3c(nc4ncccc34)C5CCC5	7541	4
1053431	predicted	3.07239284203056	5.09478026467098	enhancer	molregno	1053431	CCOC(=O)c1cc(nn1c2cccc(c2)c3ccccc3OC(F)(F)F)C(=O)N	7086	3
1137843	predicted	3	5.14156648815493	enhancer	molregno	1137843	CCCNC(=O)c1cc(ccc1O)n2cc(nn2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	7440	2
2034451	predicted	3	5.80673450173089	enhancer	molregno	2034451	Cc1nc(N)ccc1C#Cc2c(C)nccc2c3cccc(F)c3	11193	2
1604158	predicted	4.57193369300393	2.75032588383051	inhibitor	molregno	1604158	Nc1ccc2COc3cc(Nc4ccc(F)cc4N)ccc3C(=O)c2c1	9390	2
340548	predicted	3.02856117997218	5.17215503707894	enhancer	molregno	340548	Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=C(C(=O)NS5)C(=O)c3cc2F	2620	5
2053323	predicted	4.40317346772731	2.96468029610163	inhibitor	molregno	2053323	CCCc1c(O)ccc2c(n[nH]c12)c3cnc(s3)c4ccc(C(=O)O)c(F)c4	11370	6
1335437	predicted	3.26649849395995	5.45223637303724	enhancer	molregno	1335437	Fc1ccc(cc1)c2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2	8494	2
371251	predicted	4.35859759332559	3.63674833981724	inhibitor	molregno	371251	Nc1n[nH]c2cccc(c3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12	2834	4
2025709	predicted	3.10177287669604	5.35472560412144	enhancer	molregno	2025709	CC(O)(C#Cc1cc2c(OCCn3cc(nc23)C(=O)N)cc1F)c4cccnn4	11186	2
1356863	predicted	3.52425	5.85433016382537	enhancer	molregno	1356863	Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c12	8608	4
75145	predicted	4.73025	2.50129349667043	inhibitor	molregno	75145	Cc1cc(C)c2c(O)cc(nc2n1)c3cccc4ccccc34	343	47
170100	predicted	4.73025	2.7101947164075	inhibitor	molregno	170100	Cc1cc(C)c2c(O)cc(nc2n1)c3ccc4ccccc4c3	404	16
892144	predicted	4.43631754527769	2.63728826055359	inhibitor	molregno	892144	Cc1ccc(O)c(Nc2c3ccccc3nc4ccccc24)c1	5752	23
789385	predicted	4.35525580367635	3.91560109274816	inhibitor	molregno	789385	CC(=O)c1c(nc2c3ccccc3ccn12)c4ccc(C)cc4	6303	8
1138119	predicted	5.9275	2.79043403066731	inhibitor	molregno	1138119	CCn1c2ccncc2c3cc(ccc13)C(=O)c4ccccc4	5174	5
102392	predicted	4.46750936054481	3.0378640393621	inhibitor	molregno	102392	C(c1ccc(Oc2ccccc2)cc1)c3nc4ccccc4[nH]3	1480	7
353995	predicted	5.62825	2.79828601044233	inhibitor	molregno	353995	C(Oc1ccccc1c2nc3ccccc3[nH]2)c4ccccc4	2733	2
75796	actual	7.789	2.00043451177402	inhibitor	molregno	75796	COc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	1465	20
74943	predicted	6.59175	2.32777686382339	inhibitor	molregno	74943	COc1cccc(Nc2c3ccccc3nc4ccccc24)c1	1501	2
452660	predicted	5.42305407191259	2.47754165523566	inhibitor	molregno	452660	COc1ccc(\C=C\c2nccc3c4ccccc4[nH]c23)cc1	3742	10
738218	predicted	5.43855485380799	2.5183358187072	inhibitor	molregno	738218	COc1ccc(\C=C/c2nccc3c4ccccc4[nH]c23)cc1	3742	4
1610998	predicted	5.6280143452054	2.00043451177402	inhibitor	molregno	1610998	COc1ccc(cc1)c2cc3c(c[nH]c3cn2)c4ccccc4	9454	2
1422553	predicted	4.35525580367635	3.33820579383479	inhibitor	molregno	1422553	COc1ccc(cc1)c2nc3ccccn3c2c4ccccc4	8740	3
1422530	predicted	4.35525580367635	2.93307114709809	inhibitor	molregno	1422530	COc1ccc(cc1)c2c(nc3ccccn23)c4ccccc4	8740	3
1422555	predicted	4.35525580367635	2.99002208557681	inhibitor	molregno	1422555	COc1ccccc1c2nc3ccccn3c2c4ccccc4	8740	3
1611003	predicted	5.07075580367635	2.817035951367	inhibitor	molregno	1611003	COc1cccc(c1)c2cnc3[nH]cc(c4ccccc4)c3c2	9454	2
1611001	predicted	5.07075580367635	2.74067617272474	inhibitor	molregno	1611001	COc1ccc(cc1)c2cnc3[nH]cc(c4ccccc4)c3c2	9454	2
132273	predicted	4.91275	2.67490215545427	inhibitor	molregno	132273	COc1ccc(cc1)c2ccc3c(c2)ncn3c4ccccc4	378	3
1611005	predicted	5.07075580367635	3.07494963455402	inhibitor	molregno	1611005	COc1ccccc1c2cnc3[nH]cc(c4ccccc4)c3c2	9454	2
75761	predicted	6.59175	2.35541454447831	inhibitor	molregno	75761	COc1ccccc1Nc2c3ccccc3nc4ccccc24	1497	18
260524	predicted	4.35525580367635	3.66235646239595	inhibitor	molregno	260524	COc1ccc(cc1)c2nc3c4ccccc4ccc3n2C=C	750	2
180659	predicted	5.0823094734352	2.61620299092766	inhibitor	molregno	180659	OCc1cccc(Nc2c3ccccc3nc4ccccc24)c1	1799	3
1604304	predicted	4.29959037388253	3.44909184227853	inhibitor	molregno	1604304	OC(c1ccccc1)(c2ccccc2)c3cnc4ccccn34	9406	2
422174	predicted	4.91275	2.89212325780103	inhibitor	molregno	422174	Oc1ccc2cc(ccc2c1)c3ccc(Cn4ccnc4)cc3	3168	2
911963	actual	3	5.15806815492241	enhancer	molregno	911963	CN(C)c1ccc2C(=O)N(C(=O)c3cccc1c23)c4ccccc4	4637	6
105594	predicted	4.51089090414369	3.69274582410643	inhibitor	molregno	105594	O\N=C\c1ccc(cc1)c2cccc(c2)c3ccc(\C=N\O)cc3	849	2
2033850	predicted	4.44870961034197	3.15116261419527	inhibitor	molregno	2033850	CCc1cccc(Nc2nc3cc(ccc3c4sccc24)C(=O)O)c1	11134	2
2000738	predicted	4.35388491229497	2.36072242186748	inhibitor	molregno	2000738	OC(=O)c1ccc(cc1)n2cc(COCc3ccccc3)c(c2)C#N	11168	2
1287515	predicted	4.28568235968222	3.03419185564234	inhibitor	molregno	1287515	Oc1ccc(\C=N\N=C(c2ccccc2)c3ccccc3)c(O)c1O	4641	55
824376	actual	5.024	2.00043451177402	inhibitor	molregno	824376	OC(=O)c1ccccc1NC(=O)c2ccccc2Nc3ccccc3	1892	17
2033821	predicted	4.80218629461998	3.45655897945701	inhibitor	molregno	2033821	CCOc1cccc(Nc2nc3cc(ccc3c4sccc24)C(=O)O)c1	11134	2
786226	actual	3	5.0871501757189	enhancer	molregno	786226	O=C(Cn1c(cc2sccc12)C(=O)NCc3occc3)c4ccccc4	3557	9
1698960	actual	3	8.99995656838041	enhancer	molregno	1698960	C\C(=C(\C#N)/C(=O)COC(=O)Cc1coc2ccc3ccccc3c12)\N	5561	6
2000764	predicted	4.35887815077426	3.49493868229366	inhibitor	molregno	2000764	COc1ccc(c(C)c1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3	11169	2
2000827	predicted	4.36178801006633	3.49493868229366	inhibitor	molregno	2000827	CCOc1cccc(c1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3	11169	2
2000824	predicted	4.36178801006633	3.49493868229366	inhibitor	molregno	2000824	CCOc1ccc(cc1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3	11169	2
2000819	predicted	4.36178801006633	3.49493868229366	inhibitor	molregno	2000819	CCOc1ccccc1c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3	11169	2
2036788	predicted	4.46471017414851	3.07001428406872	inhibitor	molregno	2036788	OC(=O)c1ccc(cc1O)n2cc(C#N)c3ccc(OCC4CC4)cc23	10910	2
628378	predicted	4.37455050014716	4.14770108149058	inhibitor	molregno	628378	Oc1ccc(\C=N\c2ccccc2\N=C\c3ccc(O)c(O)c3)cc1O	3261	3
130764	predicted	4.43659482065318	2.2984175135099	inhibitor	molregno	130764	OC(=O)Cc1c(SSSc2[nH]c3ccccc3c2CC(=O)O)[nH]c4ccccc14	708	3
2000754	predicted	4.39981714551855	2.91696886397757	inhibitor	molregno	2000754	COc1ccc(c(OC)c1)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3	11169	2
2000773	predicted	4.30725	2.5896265119282	inhibitor	molregno	2000773	COc1ccc(cc1OC)c2cn(cc2C#N)c3ccc(C(=O)O)c(O)c3	11169	2
1030855	actual	5.346	2.00043451177402	inhibitor	molregno	1030855	COC(=O)c1oc(CSC2=Nc3ccccc3C(=O)N2Cc4occc4)cc1	5153	12
1032561	predicted	5.81	2.00043451177402	inhibitor	molregno	1032561	CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccc(O)c(c4)C(=O)O	6927	4
983230	predicted	4.33843689288103	3.75224216353169	inhibitor	molregno	983230	Cc1ccccc1C(=O)Nc2cccc(c2)c3cn4cccnc4n3	4681	2
95331	predicted	4.94313368186913	3.31972642904739	inhibitor	molregno	95331	C1CN=C(N1)c2ccc(cc2)c3oc(cc3)c4nc5ccccc5[nH]4	684	2
56408	predicted	5.02939993649403	4.66700917978622	inhibitor	molregno	56408	NC(=N)c1ccc2nc([nH]c2c1)c3ccc(Oc4ccccc4)cc3	1422	5
586192	predicted	4.669227794258	2.56849234183609	inhibitor	molregno	586192	O=C(NNc1c2ccccc2nc3ccccc13)Nc4ccccc4	4111	3
95112	predicted	3.54200978429427	5.01957585776138	enhancer	molregno	95112	CCOc1ccc(NC2=CC(=O)c3nc([nH]c3C2=O)c4ccccn4)cc1	1507	4
589830	actual	3	5.12240640009291	enhancer	molregno	589830	CCc1ccc(cc1)S(=O)(=O)\N=C/2\C=C(Sc3nc[nH]n3)C(=O)c4ccccc24	4150	64
881952	actual	3	4.98262590393058	enhancer	molregno	881952	CCOC(=O)c1cc2[nH]c3ccccc3c2[n+](c1N)c4ccc(cc4)[N+](=O)[O-].[O-]C(=O)C(F)(F)F	6368	10
864746	predicted	3.19227761604921	5.38514671111356	enhancer	molregno	864746	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)NCc3cccnc3	5038	8
884911	predicted	4.12368369300393	5.50984270106852	enhancer	molregno	884911	[O-][N+](=O)c1cccc(c1)C(=O)Nc2ccc(cc2)C(=O)NCc3cccnc3	5038	9
1965627	predicted	4.35316052345382	3.57103206487277	inhibitor	molregno	1965627	OC(=O)c1ccccc1N=N\C(=N/Nc2cc(ccc2O)S(=O)(=O)O)\c3ccccc3	10848	3
736125	predicted	4.28623366708898	2.82838444354958	inhibitor	molregno	736125	COc1cc(\C=C\2/C(=O)N=C3SN=C(N3C2=N)S(=O)(=O)C)ccc1OS(=O)(=O)c4ccccc4	5223	6
1309885	predicted	3.23650941301458	6.15087193654978	enhancer	molregno	1309885	Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12	8464	50
1827267	predicted	3.18278867192686	6.20001664429643	enhancer	molregno	1827267	O=C1CNCC2=C1C(c3oc(Sc4nc5ccccc5[nH]4)cc3)c6c[nH]nc6N2	9999	3
505745	predicted	4.73028376170721	2.66772950045072	inhibitor	drug	XESTOQUINOL SULFATE SODIUM	[Na+].C[C@]12CCCc3coc(C(=O)c4cc5c(O)ccc(OS(=O)(=O)[O-])c5cc14)c23	3451	3
681978	predicted	4.54655512016959	2.76465676089992	inhibitor	drug	XESTOQUINOL SULFATE	C[C@]12CCCc3coc(C(=O)c4cc5c(O)ccc(OS(=O)(=O)O)c5cc14)c23	3451	3
585948	predicted	3.04545498538829	5.29723324919205	enhancer	molregno	585948	[Cl-].Brc1ccc(C=Cc2cc[n+](Cc3ccccc3)cc2)cc1	4146	3
1516435	predicted	4.29239352910223	3.11350408420181	inhibitor	molregno	1516435	CNCCCN1C(=O)c2cc(Br)ccc2C3=C1c4ccccc4C3=O	2724	3
436161	predicted	3.05092830409832	5.0267211775827	enhancer	molregno	436161	CC12CCC(C)(O1)[C@H]3[C@@H]2C(=O)N(C3=O)c4ccc(c5c(Br)cccc45)[N+](=O)[O-]	3230	2
418752	predicted	4.20390426043055	5.34588094469323	both	molregno	418752	COc1cc(cc(Br)c1OC)C2C(=C(N)Oc3c2ccc4c3ncn4C)C#N	3158	4
1298512	actual	5.464	2.00043451177402	inhibitor	molregno	1298512	Cc1nn(c(C)c1\C=N\n2c(S)nnc2c3ccccc3Br)c4ccccc4	5833	16
1430912	predicted	3.20850785050758	6.25008691213371	enhancer	molregno	1430912	Cl.Clc1ccc(OC(C2CNC2)c3ccc4ccccc4c3)cc1Cl	8806	7
737441	actual	3	6.99563519459755	enhancer	molregno	737441	Fc1ccccc1C2(CCCC2)C(=O)OCC(=O)Nc3ncc(cc3Cl)C(F)(F)F	5819	9
741496	predicted	3.00590783218848	5.2797838621791	enhancer	molregno	741496	Fc1ccc(NC(=O)N2CCC(=CC2)c3c[nH]c4ccccc34)cc1Cl	6179	9
1826504	predicted	5.32625	2.89551333557598	inhibitor	molregno	1826504	Cc1cccc(C)c1NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc3ccccc3F	5844	4
739760	predicted	4.33425	2.85066890550821	inhibitor	molregno	739760	COc1ccc(cc1Cl)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3cc(F)ccc3C	6128	7
1240721	predicted	4.69840277784835	3.06411958987061	inhibitor	molregno	1240721	Clc1ccccc1COc2ccccc2C(=O)NCc3ccccn3	7717	2
813879	actual	7.259	2.00043451177402	inhibitor	molregno	813879	Clc1ccccc1OCc2ccc(cc2)C(=O)NCc3cccnc3	5162	13
2025238	predicted	4.53260521349585	3.73882102764249	inhibitor	molregno	2025238	Cc1nn(Cc2csc3ccc(Cl)cc23)c4cc(CCC(=O)O)ccc14	10884	2
1008991	actual	3	5.03476210625921	enhancer	molregno	1008991	CC1=NN(Cc2ccccc2)C(=O)c3nn(c(C)c13)c4ccc(Cl)cc4	6406	4
1988681	predicted	3.01533377975222	5.27477046743474	enhancer	molregno	1988681	Cc1nc(c2cnn(C)c2c3ccc(Cl)cc3C#N)c4c(ncnn14)N5CCC5	10997	2
1201934	predicted	3.2104829612694	5.85864549291578	enhancer	molregno	1201934	Cc1ccc(\C(=N\O)\NCc2ccccc2F)c(Oc3cccc(F)c3)n1	7680	2
900811	predicted	4.53355	2.70531573055417	inhibitor	molregno	900811	Cc1ccc(C)c(c1)S(=O)(=O)C2=CN=C(NC2=O)SCC(=O)Nc3ccc(F)cc3F	6128	4
1995890	predicted	4.34088526104779	2.5143871907524	inhibitor	molregno	1995890	Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NC(C(F)F)c4cccnc4)ncc23	11159	2
92816	predicted	4.31503443756547	3.88159657675441	inhibitor	molregno	92816	[I-].Cc1c2cc[n+](C)cc2c(C)c3c1[nH]c4ccc(O)c(OCC(F)(F)F)c34	885	14
324264	predicted	3	5.1853406525899	enhancer	molregno	324264	CC1=C(N=C(N(CCc2ccccc2)C1=O)c3ccccc3O)C(F)(F)F	2513	2
2017839	predicted	3	6.28068851215694	enhancer	molregno	2017839	Cn1cc(c2onc(n2)C3(CCC3)c4ccc(nc4)c5cnc(N)nc5)c(n1)C(F)(F)F	11020	2
1264014	predicted	4.76298500216801	2.80269630011766	inhibitor	molregno	1264014	OC(=O)CCCn1ncc2CN(CCc12)c3noc(n3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F	7954	2
2029485	predicted	3.1167295300826	5.35724963304076	enhancer	molregno	2029485	CN1C=CC(=C(O)C1=O)C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2	10886	2
2029982	predicted	3.0827285263428	6.81260592569091	enhancer	molregno	2029982	CN1CC[C@@](O)(C#Cc2cc3c(OCCc4cc(sc34)C(=O)N)cc2F)C1=O	11188	2
306514	predicted	4.75093369300393	3.93243757769189	inhibitor	molregno	306514	NC(Cc1ccc(F)cc1)c2cc(nc(N)c2C#N)c3ccccc3O	2395	3
1781982	predicted	4.64099424888312	2.27999221068936	inhibitor	molregno	1781982	OC(=O)Cc1ccc(Nc2nc(nc(n2)c3cccc(F)c3)C4CC4)cc1	9897	3
523574	predicted	4.68866026640342	2.65625564680972	inhibitor	molregno	523574	CCN1C=C(C(=O)NC)C(=O)c2cc(F)c3[nH]c(nc3c12)c4ccc(O)cc4	3445	2
1219831	predicted	3.00168373217372	5.35256276612863	enhancer	molregno	1219831	[O-][N+](=O)c1ccc(cc1)c2oc(COC(=O)c3ccc(F)c(c3)S(=O)(=O)N4CCOCC4)nn2	7848	2
175409	predicted	4.35211265122878	4.65057065764251	inhibitor	molregno	175409	C[n+]1c2ccccc2c(Nc3cccc(N)c3)c4ccccc14	2160	2
175607	predicted	4.35211265122878	4.65057065764251	both	molregno	175607	C[n+]1c2ccccc2c(Nc3ccc(N)cc3)c4ccccc14	1885	2
1092886	actual	3	5.14017870316504	enhancer	molregno	1092886	Cc1ccccc1N2C(Nc3cccnc3)c4ccccc4C2=O	5185	3
1060781	predicted	3.659	5.22324230536598	enhancer	molregno	1060781	COc1cc(Nc2cccnc2)cc(c1)c3cccc4[nH]ccc34	7124	3
363826	predicted	3.00575016740708	4.99281044762931	enhancer	molregno	363826	COc1cccc(Cn2ccc3nc(nc3c2)c4ccccc4)c1	2785	2
363827	predicted	3.00575016740708	4.99281044762931	enhancer	molregno	363827	COc1ccc(Cn2ccc3nc(nc3c2)c4ccccc4)cc1	2785	2
363937	predicted	3.00575016740708	4.99281044762931	enhancer	molregno	363937	COc1ccccc1Cn2ccc3nc(nc3c2)c4ccccc4	2785	2
363930	predicted	3.65500016740708	4.99281044762931	enhancer	molregno	363930	C(Cn1ccc2nc(nc2c1)c3ccccc3)Oc4ccccc4	2786	2
283164	predicted	4.66777808726828	3.31557005448787	inhibitor	molregno	283164	O=C(CCc1ccccc1)Nc2cc3c(c[nH]2)nc4ccccc34	722	3
892157	predicted	5.688	2.00043451177402	inhibitor	molregno	892157	[Cl-].Oc1ccc(C=NNC(=O)c2cc[n+](Cc3ccccc3)cc2)cc1	6347	7
649868	predicted	3.72635115801164	5.4978588649148	enhancer	molregno	649868	O=C(NCC(c1ccccc1)n2ccnc2)c3oc4ccccc4c3	4451	2
159276	predicted	3.22658935408476	5.10753599053451	enhancer	molregno	159276	COc1cc(NC(=O)c2cc3ccccc3n2C)ccc1c4ocnc4	2257	3
97425	predicted	3.93644435051068	5.36349073281514	enhancer	molregno	97425	COc1cc2CCCN3C(=O)C(C(=O)Nc4nc5ccccc5s4)c(c1)c23	1411	4
583622	predicted	3.01372865688898	4.98801088601165	enhancer	molregno	583622	Cc1oc2C(=O)c3ccccc3C(=O)c2c1C(=O)NCCCn4ccnc4	4102	4
1232365	actual	3	5.2498774732166	enhancer	molregno	1232365	COc1ccc(cc1)N(C)S(=O)(=O)c2ccc3N4C=CC=CC4=NC(=O)c3c2	2150	4
686713	predicted	4.35937882040258	3.13908380130233	inhibitor	molregno	686713	OC(=O)CCc1c(\C=C\2/C(=O)Nc3ccc(cc23)[N+](=O)[O-])[nH]c4CCCC(=O)c14	4491	2
1375	predicted	4.55591808333535	5.22663165252044	both	molregno	1375	Nc1nc(N)c2cc(NC(=O)Cc3ccc4ccccc4c3)ccc2n1	953	2
371217	predicted	4.91089636255717	2.55131524470794	inhibitor	molregno	371217	Nc1n[nH]c2cccc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12	2834	42
1846126	predicted	3.73520200687866	5.21850062694197	enhancer	molregno	1846126	Cc1nn(c2NC(=O)CC(c3ccc(O)cc3)c12)c4nc5ccccc5[nH]4	10087	3
604422	predicted	5.21658201953293	2.40527307340261	inhibitor	molregno	604422	Nc1nc(N)c2c(CNc3ccc4c(c3)C(O)c5ccccc45)coc2n1	4220	3
1797118	predicted	4.29751487006024	3.03117211096544	inhibitor	molregno	1797118	C[C@@H](NC(=O)c1cccc(c1)c2ccc3c(c2)sc4c(N)ncnc34)C(=O)N	9835	2
327175	predicted	3.06558203979491	5.70230245263244	enhancer	molregno	327175	CN1C(=O)C(=Nc2cccnc12)Nc3ccc(cc3)C(=O)NCc4cccs4	2529	2
1529049	predicted	4.932	2.64354816799102	inhibitor	molregno	1529049	CCOC(=O)\C(=C/Nc1ccc2ncnc(Nc3ccc(O)cc3)c2c1)\C#N	9141	2
651389	predicted	3.6518279011316	5.12696143311997	enhancer	molregno	651389	Cc1ccc(cc1C)S(=O)(=O)c2nnn3c4ccsc4c(NCc5occc5)nc23	4447	2
2071461	predicted	4.3526588857929	2.81953937451278	inhibitor	molregno	2071461	S=C(NCc1cccnc1)SCCc2oc(nn2)c3ccc4ncccc4c3	11440	3
907568	predicted	3	5.11570160198137	enhancer	molregno	907568	Cc1ccccc1C2CC(=O)Nc3ccc4ccccc4c23	3220	8
1752953	predicted	4.7895	2.40527307340261	inhibitor	molregno	1752953	OC(=O)c1cc(ccc1O)n2c3CCCc3cc2c4ccccc4	9677	2
861117	actual	3	5.41017446508905	enhancer	molregno	861117	Oc1c(ccc2ccccc12)C(=O)OCC(=O)NCc3ccccc3	6709	3
1085864	actual	3	5.03476210625921	enhancer	molregno	1085864	OC(=O)Cc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1	7366	2
21925	predicted	4.8505025211151	2.92932913492836	inhibitor	molregno	21925	COc1ccc(cc1)c2nc(\C=C\C(=O)O)sc2c3ccc(OC)cc3	786	2
1112390	actual	6.146	2.00043451177402	inhibitor	molregno	1112390	Cc1ccc(Oc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)C(=O)O)cc1	2442	4
1558416	predicted	5.60817647058824	2.73623077535751	inhibitor	molregno	1558416	Cc1ccc(cc1)S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2C(=O)O	2916	7
1558401	predicted	4.71780005783637	2.25362462147371	inhibitor	molregno	1558401	Cc1ccc(cc1)S(=O)(=O)Nc2cc(Oc3ccccc3)ccc2C(=O)O	2916	7
1083585	predicted	5.684	2.00043451177402	inhibitor	molregno	1083585	COc1cc(\C=C\2/SC(=S)N(CC(=O)O)C2=O)ccc1OS(=O)(=O)c3ccc(C)cc3	2396	12
1412935	predicted	4.33425	2.55323327993918	inhibitor	molregno	1412935	C=Cc1ccc(cc1)P(c2ccccc2)c3ccccc3	8678	2
1032319	predicted	4.71083197878126	3.14082437499246	inhibitor	molregno	1032319	Fc1ccccc1C(=O)N\C(=C/c2ccc(Br)cc2)\C(=O)N3CCCC3	5372	9
736833	actual	3	5.17609125905568	enhancer	molregno	736833	COc1ccc(NC(=O)NNC(=O)COc2ccc3cc(Br)ccc3c2)cc1	5756	9
1022646	actual	3	8.99995656838041	enhancer	molregno	1022646	COc1cc(Br)c(cc1OC)C(=O)c2nccc3cc(OC)c(OC)cc23	540	22
941273	predicted	4.40228867192686	2.76903734222503	inhibitor	molregno	941273	Cc1ccc2C3C(Cl)C(CC3C(Nc2c1Cl)C(=O)O)Sc4ccccc4[N+](=O)[O-]	6158	20
627547	predicted	4.45276590042598	3.26207897581974	inhibitor	molregno	627547	COc1ccc2C(=CC(=O)Oc2c1OCCCCC(=O)O)Nc3c(Cl)cncc3Cl	4365	2
2086034	predicted	4.31390139519565	2.98004326972573	inhibitor	molregno	2086034	COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(F)cc3	11568	3
2011956	predicted	4.42635458130655	3.56821388055502	inhibitor	molregno	2011956	NC(=O)c1nn(CC(=O)N2CCS[C@H]2C(=O)NCc3cccc(Cl)c3F)c4cnccc14	11143	2
598606	predicted	3.18435776094643	5.22681941009503	enhancer	molregno	598606	Oc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCCC=C=C	4249	2
683626	predicted	3	5.13550045473979	enhancer	molregno	683626	CCOC(=O)c1cc(nn1C\C(=N\O)\c2ccc(Cl)cc2)c3ccccc3	4467	2
1840571	predicted	3	5.52344531308213	enhancer	molregno	1840571	Clc1ccc2c(NCCNC(=O)COc3ccc(C=O)cc3)ccnc2c1	10058	2
972323	actual	5.76	2.00043451177402	inhibitor	molregno	972323	Cc1cccc(C)c1NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc3ccccc3	5844	24
822338	predicted	3.02162055000016	5.05539552551672	enhancer	molregno	822338	COc1ccc(cc1)N(Cc2ccccc2)C(=O)c3nc(ncc3Cl)S(=O)(=O)C	4673	14
348339	predicted	4.3599778697524	3.28960741780447	inhibitor	molregno	348339	Oc1nc2ccc(Cl)cc2c(N[C@H]3CCNC3)c1c4nc5ccccc5[nH]4	2684	2
347867	predicted	4.3599778697524	3.28960741780447	inhibitor	molregno	347867	Oc1nc2ccc(Cl)cc2c(N[C@@H]3CCNC3)c1c4nc5ccccc5[nH]4	2684	2
1958312	predicted	3.00862525111062	5.04898381027295	enhancer	molregno	1958312	Cc1ncc([N+](=O)[O-])n1CCOc2ccc(\C=N\NC(=O)c3ccc(Cl)cc3)cc2	10800	3
1229215	predicted	3.03083404166767	5.13463034878439	enhancer	molregno	1229215	Cc1ccc(cc1)c2noc(n2)c3nnn(CC(=O)Nc4ccc(C)c(Cl)c4)c3N	7262	2
1109379	predicted	3.03464716588106	5.22974756389565	enhancer	molregno	1109379	Cc1ccc(cc1)c2noc(n2)c3nnn(CC(=O)Nc4cc(Cl)ccc4C)c3N	7262	2
1112385	predicted	3.0240788123041	5.08841493685625	enhancer	molregno	1112385	Cc1ccc(NC(=O)Cn2nnc(c2N)c3onc(n3)c4ccc(Cl)cc4)cc1C	7262	4
51766	predicted	3.12614638843974	6.56065358991298	enhancer	molregno	51766	CCOC(=O)C(C)Oc1ccc(Oc2cc3ccc(Cl)cc3cn2)cc1	8954	8
799181	predicted	3.11912249200361	6.53208191074496	enhancer	molregno	799181	COC(=O)c1scc(c2ccc(C)cc2)c1S(=O)(=O)Nc3cc(Cl)ccc3C	6207	7
578632	predicted	4.35782435554226	3.38708402936467	inhibitor	molregno	578632	COc1ccc(Cn2nc(C)cc2\C=C\c3c(F)cccc3F)cc1	4091	2
1178160	predicted	5.01093937264017	3.62112228756081	inhibitor	molregno	1178160	Nc1c(F)c(NCCc2ccncc2)c(F)c3N(C=C(C(=O)O)C(=O)c13)C4CC4	125	2
1624237	predicted	3.78989393726402	5.14062084357205	enhancer	molregno	1624237	COc1cccc(c1)c2cc(c3c(N)c(sc3n2)C(=O)N4CCOCC4)C(F)(F)F	9501	3
2081724	predicted	4.65913805905107	3.03371095757102	inhibitor	molregno	2081724	CO\N=C\1/CCN(CC1N)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)c4nc(N)c(F)cc4F	11530	3
2089167	predicted	3	6.14659325956316	enhancer	molregno	2089167	Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc2cccc3ccoc23	11605	6
1512586	predicted	4.34846017414851	3.36940478785317	inhibitor	molregno	1512586	CC1C(=O)N(Cc2ccc(cc2F)c3cnn(C)c3)c4ccccc14	7473	2
1198584	predicted	3	5.32150767762012	enhancer	molregno	1198584	CSc1ccc(Oc2ccc(cn2)\C(=N\O)\NCc3ccccc3F)cc1	7685	2
897076	predicted	3.28784907857978	5.61811877127059	enhancer	molregno	897076	Fc1ccc(cc1)C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2	7036	3
877164	actual	3	5.23113882538659	enhancer	molregno	877164	COC(=O)CN1C(CC(=O)Nc2ccccc2)C(=O)N(C1=S)c3ccc(F)cc3	972	5
2025623	predicted	4.3287404543534	3.20959037384201	inhibitor	molregno	2025623	CC(C)(O)C#Cc1cc2c(OCCn3c2nc(C(=O)N)c3c4cn[nH]c4)cc1F	11185	2
2025613	predicted	4.30600525294685	3.46057294724912	inhibitor	molregno	2025613	CC(C)(O)C#Cc1cc2c(OCCn3c2nc(C(=O)N)c3c4cc[nH]n4)cc1F	11185	2
1238951	actual	3	6.27875360095283	enhancer	molregno	1238951	Cn1c(CNC(=O)c2ccc3OCOc3c2)nnc1SCC(=O)Nc4ccc(F)cc4	7842	2
2007544	predicted	4.74028063169585	3.18354051569689	inhibitor	molregno	2007544	C\C(=N/NC(=O)N)\c1ccc2ncc(n2n1)C(C)(O)c3cc4cccnc4cc3F	10913	2
2007541	predicted	4.3320364353722	4.21936017084719	inhibitor	molregno	2007541	CN(\N=C(/C)\c1ccc2ncc(C(O)c3cc4cccnc4cc3F)n2n1)C(=O)N	10913	2
1469698	predicted	4.31568369300393	2.25008538253419	inhibitor	molregno	1469698	NS(=O)(=O)c1ccc(Nc2nc(NNC(=O)c3ccncc3)nc(Nc4ccccn4)n2)cc1	8909	2
456562	predicted	3.16607668966201	5.26956184973336	enhancer	molregno	456562	C1[C@@H]2[C@@H](Nc3ccccc3C2c4ccccc4)c5cccn15	3544	6
3856	predicted	3.37357583071701	5.51215887565238	enhancer	molregno	3856	C(NCc1c[nH]c2ccccc12)c3cccc4ccccc34	2132	3
356177	predicted	5.16585013392567	3.52875716256964	inhibitor	molregno	356177	CNc1c(\C=N\O)ccc(c2ccc(O)cc2)c1c3ccccc3	2729	2
263170	predicted	4.33425	3.02646909205157	inhibitor	molregno	263170	Nc1ccccc1c2ccccc2NC(=O)Cc3ccc(O)cc3	1572	2
1304742	predicted	4.32329644684239	2.60113958968908	inhibitor	molregno	1304742	C\C(=N/NC(=O)CCc1ccccc1)\C2C(=O)c3ccccc3C2=O	5161	17
61778	predicted	4.40812866229497	3.09257223737641	inhibitor	molregno	61778	CN(C)CCN1C(=O)c2cccc3c(O)c4ccccc4c(C1=O)c23	367	5
243744	predicted	4.36258178729497	3.01350038263011	inhibitor	molregno	243744	CN(C)CCN1C(=O)c2cccc3cc4ccc(O)cc4c(C1=O)c23	367	7
243334	predicted	4.36258178729497	3.01350038263011	inhibitor	molregno	243334	CN(C)CCN1C(=O)c2cccc3cc4cc(O)ccc4c(C1=O)c23	367	7
508108	predicted	4.36800979703259	3.66023805149613	inhibitor	molregno	508108	CN(C)CCN1C(=O)c2ccccc2C3=C1c4ccc(O)cc4C3=O	3482	2
1139309	predicted	4.53303921584759	3.17118216414812	inhibitor	molregno	1139309	CN(C)CCN1C(=O)c2ccccc2C3=C1c4cc(O)ccc4C3=O	3482	2
243721	predicted	4.36258178729497	3.01350038263011	inhibitor	molregno	243721	CN(C)CCN1C(=O)c2cccc3cc4cccc(O)c4c(C1=O)c23	367	7
243908	predicted	4.36258178729497	3.01350038263011	inhibitor	molregno	243908	CN(C)CCN1C(=O)c2cccc3cc4c(O)cccc4c(C1=O)c23	367	7
170858	predicted	4.31703491229497	2.97041519879192	inhibitor	molregno	170858	CN(C)CCN1C(=O)c2cccc3c4cccc(O)c4cc(C1=O)c23	367	6
170830	predicted	4.31703491229497	2.97041519879192	inhibitor	molregno	170830	CN(C)CCN1C(=O)c2cccc3c2c(cc4cccc(O)c34)C1=O	367	6
62132	predicted	4.40812866229497	3.09257223737641	inhibitor	molregno	62132	CN(C)CCN1C(=O)c2ccc(O)c3cc4ccccc4c(C1=O)c23	367	5
244161	predicted	4.36258178729497	3.70067268217104	inhibitor	molregno	244161	CN(C)CCN1C(=O)c2c(O)ccc3cc4ccccc4c(C1=O)c23	367	7
62582	predicted	4.36971875	2.9344285278838	inhibitor	molregno	62582	CNCCN1C(=O)c2ccc(OC)c3cc4ccccc4c(C1=O)c23	367	5
2036760	predicted	4.97796017414851	2.30985066982137	inhibitor	molregno	2036760	CC(C)COc1ccc2c(c1)c(cn2c3ccc(C(=O)O)c(O)c3)C#N	10910	2
912157	actual	3	8.99995656838041	enhancer	molregno	912157	CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c3ccccc3[N+](=O)[O-]	6442	4
775444	actual	5.832	2.00043451177402	inhibitor	molregno	775444	CN1c2ccc(cc2C(C)(C)C13Oc4ccc(cc4C=C3)C(=O)O)[N+](=O)[O-]	5845	9
493764	predicted	4.48965679587662	2.66214766355484	inhibitor	molregno	493764	COc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1	3388	2
115924	predicted	4.31621245607028	2.96226412313666	inhibitor	molregno	115924	CC(N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c2cccc3ccccc23)C(=O)O	2130	2
115923	predicted	4.31621245607028	2.96226412313666	inhibitor	molregno	115923	CC(N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c2ccc3ccccc3c2)C(=O)O	2130	2
976754	predicted	4.49212703134042	2.32584817670689	inhibitor	molregno	976754	CCOC(=O)c1ccc(NC2SC(=O)N(Cc3cccc(c3)C(=O)O)C2=O)cc1	6042	6
48645	predicted	3.02366122509321	5.22268579492602	enhancer	molregno	48645	[Na+].[Na+].CCCc1c2OC(=CC(=O)c2cc3c(cc(nc13)C(=O)[O-])N(C)C(=O)C)C(=O)[O-]	137	2
895382	actual	3	5.52476288915489	enhancer	molregno	895382	COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c(cc1OC)[N+](=O)[O-]	1785	19
1680833	actual	3	5.05217801166507	enhancer	molregno	1680833	C\C(=C/C(=S)Nc1ccccc1)\Nc2ccc3ccccc3c2	5387	24
51746	predicted	4.63733340240798	3.1599268501671	inhibitor	molregno	51746	Cc1ccc(Nc2c3ccc(N)cc3nc4cc(N)ccc24)cc1	1885	3
1286465	actual	3	5.14017870316504	enhancer	molregno	1286465	N#CC1=CN(Cc2ccccc2)C=C(C1)\C=N\Nc3ccccc3	4733	17
1793784	predicted	3.14311862435752	5.68673347991035	enhancer	molregno	1793784	Nc1ccc(cc1)\N=C/2\N(Cc3ccccc23)c4ccc(N)cc4	9961	2
370022	predicted	4.33425	2.56074395059206	inhibitor	molregno	370022	Nc1ncccc1NCc2cccc(c2)c3ccc4cc[nH]c4c3	2825	2
87323	predicted	4.66425	4.15114283100818	inhibitor	molregno	87323	Cc1cc2cc(NC(=O)Nc3ccnc4ccccc34)ccc2n1C	666	3
729335	actual	6.118	2.00043451177402	inhibitor	molregno	729335	COc1ccc(Nc2c(nc3cnccn23)c4ccc(C)cc4)cc1	4694	14
928370	predicted	5.34940150623051	3.17171846137902	inhibitor	molregno	928370	COc1ccc(cc1)c2nc3cnccn3c2Nc4ccc(C)cc4	4694	21
1972607	predicted	4.45725	3.19156919571898	inhibitor	molregno	1972607	CCCn1c(NC(=O)c2ccc3ccccc3n2)nc4ccccc14	8675	3
2088511	predicted	5.34940150623051	2.9341902940076	inhibitor	molregno	2088511	COc1ccc(Nc2cc3c(cccc3cn2)c4cnn(C)c4)cc1	11591	4
1333057	predicted	4.4705	2.99866031432897	inhibitor	molregno	1333057	CN1C(=N)NC(C2CC2)(C1=O)c3cccc(c3)c4cccc(c4)C#N	8472	3
51352	predicted	3.42209886181303	5.22328086141221	enhancer	molregno	51352	COc1ccc(Nc2c3ccc(N)cc3nc4cc(N)ccc24)cc1	1465	7
814473	actual	3	5.26884531229258	enhancer	molregno	814473	N=C1Oc2ccc3ccccc3c2C=C1c4nnc5CCCCCn45	5377	17
1005192	predicted	5.29071809432699	3.2517063279057	inhibitor	molregno	1005192	CCOc1cc(ccc1O)c2cc(nc(N)c2C#N)c3ccc(N)cc3	5272	24
715873	predicted	4.47024502176856	3.34732217980153	inhibitor	molregno	715873	COc1ccc(cc1OC)c2c[nH]c3ncc(cc23)c4cncc(N)c4	4620	4
731316	actual	6.1	2.00043451177402	inhibitor	molregno	731316	COc1ccc(cc1OC)c2cc(nc(N)c2C#N)c3ccc(N)cc3	5476	19
290801	predicted	4.57569651011969	3.45095216498591	inhibitor	molregno	290801	COc1cccc(c1)c2cn(c3cccc(CO)c3)c4ncnc(N)c24	1373	7
387615	predicted	4.827	3.10908230316937	inhibitor	molregno	387615	COc1cc(ccc1N)c2ccc3C(=O)Nc4cc(N)ccc4Nc3c2	1082	2
387621	predicted	4.827	3.12425260333949	inhibitor	molregno	387621	COc1cc(ccc1N)c2ccc3C(=O)Nc4ccc(N)cc4Nc3c2	1082	2
2036594	predicted	4.69591511757593	3.52709539583764	inhibitor	molregno	2036594	NC1=NC2(CO1)c3cc(ccc3OCC24CC4)c5cnc6[nH]ccc6c5	10907	2
786277	actual	3	5	enhancer	molregno	786277	Cc1cccc(c1)N2N=C(CCC2=O)C(=O)N3CC(=O)Nc4ccccc34	6629	4
905573	actual	3	8.99995656838041	enhancer	molregno	905573	CN(Cc1csc(C)n1)C(=O)c2cc(COc3ccc4ncccc4c3)on2	5548	9
315701	predicted	4.55719833062617	3.00311513157928	inhibitor	molregno	315701	ONC(=O)Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)n1	2452	5
792038	predicted	4.61059616349613	2.48278144030181	inhibitor	molregno	792038	CCSc1nnc2c(OC(Nc3ccccc23)c4ccc(OCC(=O)O)cc4)n1	6867	3
962558	actual	4.891	2.00043451177402	inhibitor	molregno	962558	COc1ccc(cc1)c2csc(Nc3ccc(cc3)S(=O)(=O)Nc4cc(C)on4)n2	3579	15
687106	predicted	4.40742243223259	2.67348853393893	inhibitor	molregno	687106	COc1cc(NC(=O)Nc2cccc(\C=C\C(=O)NO)c2)ccc1c3ocnc3	4490	3
1101783	actual	3	8.99995656838041	enhancer	molregno	1101783	CC(=O)N1CCc2c(C1)sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2C(=O)N	7356	3
691054	predicted	3.18278867192686	5.0971366541929	enhancer	drug	PITUCAMYCIN	NC(=O)C1=C(N)[C@@H](O)[C@H](O)[C@@H](NC2=CC3=Nc4cc(CO)ccc4OC3=CC2=O)C1=O	4497	3
1784503	predicted	3.03367464347437	5.68643491616214	enhancer	molregno	1784503	CCNC(=O)Nc1nc2cc(cc(c3ccccn3)c2s1)c4cnc(CO)nc4	9929	4
969066	actual	3	8.99995656838041	enhancer	molregno	969066	COc1ccc(OC)c(NC(=O)CSc2ccc3nnc(c4cccnc4)n3n2)c1	6670	4
2022328	predicted	3.161650582269	4.98499353113095	enhancer	molregno	2022328	Cc1cnc(cn1)c2onc(n2)C3(CCC3)c4ccc(nc4)c5cnc(N)nc5	11019	2
1735276	predicted	3	5.46502532324898	enhancer	molregno	1735276	NC(=O)c1ccccc1Nc2ccc(Nc3ccccc3NC4=NNC(=O)C4)nn2	9641	2
27906	predicted	4.519	2.8705182204121	inhibitor	molregno	27906	Nc1nc2c(cnn2CCc3ccc(cc3)S(=O)(=O)NCC(=O)O)c4nc(nn14)c5occc5	2273	5
209451	predicted	5.56171592253879	2.27136999861744	inhibitor	molregno	209451	Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1Cc3ccccc3	122	3
329942	predicted	4.47402183572529	3.46725287519051	inhibitor	molregno	329942	CC(=CCc1c(O)cc(O)c2C(=CC(=O)Oc12)c3ccccc3)C	634	7
1078070	predicted	3.8597671656647	5.01000955170574	enhancer	molregno	1078070	CC1=C(O)C2=C(OC(=CC2=O)c3ccc4OCCOc4c3)C(C)(C)C1=O	7192	6
188124	predicted	4.7538835991684	3.22169727851611	inhibitor	molregno	188124	CC(=CCc1cc(cc(O)c1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2)C	1072	2
128372	predicted	3	5.16181465321375	enhancer	molregno	128372	Cc1ccc(NC(C(=O)CCc2c[nH]cn2)c3ccccc3Br)c(Cl)c1	531	2
588776	predicted	3.01058147922174	5.09931853008112	enhancer	molregno	588776	CN(CCCNc1ccnc2cc(Cl)ccc12)C(=O)c3cccc(Br)c3	4132	3
511827	predicted	4.30575	3.13458316145234	inhibitor	molregno	511827	Fc1cccc(N2CCC(CC2)C(=O)Nc3ccc4OCC(=O)Nc4c3)c1Br	3371	2
1763425	predicted	3.09948500216801	5.48690110161935	enhancer	molregno	1763425	Brc1cccc(Cc2ncccc2OCCCc3ccncc3)c1	9832	3
1587837	predicted	3.09948500216801	5.34014574764304	enhancer	molregno	1587837	Brc1ccc(COc2ccc(cc2)C(C3CC3)n4ccnc4)cc1	9364	9
897547	predicted	3.15249383949294	5.39851513886529	enhancer	molregno	897547	Cc1ccc(cc1)N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c3cccs3	6164	3
598595	predicted	3.215981034019	5.39774971977853	enhancer	molregno	598595	CN1CCN(CC1)C(=O)c2cc(CC3=CNC(=O)c4cc(Cl)c(Cl)n34)ccc2F	4214	2
101306	predicted	3.01143937264017	5.20309970265122	enhancer	molregno	101306	CN1CC[C@H]([C@@H](C1)c2onc(n2)c3ccc(Cl)cc3)c4ccc(Cl)cc4	1478	4
101307	predicted	3.02514373441602	5.20309970265122	enhancer	molregno	101307	CN1CC[C@@H]([C@H](C1)c2onc(n2)c3ccc(Cl)cc3)c4ccc(Cl)cc4	1478	4
686949	predicted	3.2499553378747	5.08000787928362	enhancer	molregno	686949	Cc1cc(NC(=O)c2cn3c(c(CN)c(C)nc3n2)c4ccc(Cl)cc4Cl)n(C)n1	4487	4
1529213	predicted	3.02314178637964	5.24577318363535	enhancer	molregno	1529213	Clc1ccc(cc1)[C@@H]2[C@@H](OCC(=O)N2CC3CC3)c4cccc(Cl)c4	9148	2
1840083	predicted	3.03498008707426	6.50762330880279	enhancer	molregno	1840083	Clc1ccc2c(c[nH]c2c1)C(=O)N3CCC(CC3)c4ccccc4	10053	2
1028576	actual	3	5.95424250943933	enhancer	molregno	1028576	CCOC(=O)C1=C(C)OC(=C(C#N)C1c2c(C)nn(c2Cl)c3ccccc3)N	5231	18
1571627	predicted	4.48192919763049	3.04717467146874	inhibitor	molregno	1571627	CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2c3cccnc3)cc(Cl)c1O	9289	2
1086522	actual	3	5.28806501849961	enhancer	molregno	1086522	NC1=NC[C@H](Cc2ccccc2)N1CCc3cc(cc(c3)C(F)(F)F)C(F)(F)F	7310	5
35571	predicted	3	5.11248791883907	enhancer	molregno	35571	CN1CCC(=CC1)c2c[nH]c3ccc(cc23)c4ccc(F)cc4	1473	5
849999	actual	3	5.17609125905568	enhancer	molregno	849999	CC1=CN(Cc2ccc(F)cc2)C(=O)C(=C1)NS(=O)(=O)c3ccc(C)cc3	4882	15
2021727	predicted	3.22503675803502	6.39777647261957	enhancer	molregno	2021727	Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3S(=O)(=O)N4CC[C@H](O)C4	11207	2
2021728	predicted	3.22503675803502	6.39777647261957	enhancer	molregno	2021728	Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3S(=O)(=O)N4CC[C@@H](O)C4	11207	2
689522	predicted	3.01322684902717	5.16023387331351	enhancer	molregno	689522	Fc1ccc(cc1)C(N2CCn3cnnc3C2)c4nnnn4Cc5ccccc5	4516	2
1983244	predicted	3	5.05570614890767	enhancer	molregno	1983244	C[C@@H](Oc1cc(cc2ncccc12)c3ccccn3)[C@H]4CNC(=O)C4	10953	2
1140795	predicted	4.38715739610867	3.85414001368098	inhibitor	molregno	1140795	CCCc1ccc(cc1)C(=O)NC2=CC(=CNC2=O)c3ccncc3	7448	2
754045	predicted	3.00588769591329	6.39101197018778	enhancer	molregno	754045	Cc1oc(cc1)C2CC(=O)N3CN(CSC3=C2C#N)c4cccc(C)c4	4649	40
1161886	predicted	3	5.4469592129984	enhancer	molregno	1161886	COc1cccc(\C=N\NC(=O)CSc2cc(C)nc3ccccc23)c1	6433	2
1312003	actual	3	5.65854134728041	enhancer	molregno	1312003	COc1ccccc1\C=N\NC(=O)CSc2cc(C)nc3ccccc23	6433	10
1161887	predicted	3	5.4469592129984	enhancer	molregno	1161887	COc1ccc(\C=N\NC(=O)CSc2cc(C)nc3ccccc23)cc1	6433	2
851636	actual	3	8.99995656838041	enhancer	molregno	851636	COc1ccc2ccccc2c1C3CC(=O)N4CN(C)CSC4=C3C#N	4125	29
1031050	actual	6.572	2.00043451177402	inhibitor	molregno	1031050	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Nc3ccccc3)cc2	6904	9
1620607	predicted	3.05290739610867	5.43960273325991	enhancer	molregno	1620607	O=C(Nc1ccncc1)C2CCCN2S(=O)(=O)c3ccc4ccccc4c3	6097	4
875974	actual	3	6.99563519459755	enhancer	molregno	875974	CCC(=O)NC(c1ccc(C)cc1)c2cc(c3cccnc3c2O)[N+](=O)[O-]	4915	29
854244	actual	3	4.98262590393058	enhancer	molregno	854244	O=C(Nc1ccc(cc1)N2CCN(CC2)C(=O)c3occc3)c4occc4	4936	3
881621	actual	3	5.01737409606942	enhancer	molregno	881621	CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(cc2)c3oc(nc3)C4CC4)cc1	5692	3
868464	actual	6.781	2.00043451177402	inhibitor	molregno	868464	NC(=O)c1c2CCCCc2sc1NC(=O)c3ccc(cc3)N4C(=O)CCC4=O	6002	10
1108127	predicted	4.36741166738934	2.6923723296075	inhibitor	molregno	1108127	Cc1sc2N=C(SCC(=O)Nc3ccc(cc3)C(=O)O)N(CC=C)C(=O)c2c1C	5464	4
2004883	predicted	3	5.75117811348432	enhancer	molregno	2004883	CC1=Cc2c(O)c(nc(C)c2N(Cc3ccccc3)C1=O)C(=O)NCC(=O)O	11028	2
865314	predicted	4.564436220916	2.06506343336977	inhibitor	molregno	865314	COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1OC	5784	4
988989	actual	3	8.99995656838041	enhancer	molregno	988989	CN(C(=O)C)c1ccc(NC(=Nc2cccc3ccccc23)S)cc1	5331	16
889502	predicted	3.39666406853567	5.21928805294079	enhancer	molregno	889502	S=C1N=C(N(Cc2cccnc2)C3=C1CCCC3)c4ccccc4	6777	6
1316443	predicted	4.61610465195935	2.69390278993487	inhibitor	molregno	1316443	NC(=N)N\N=C\c1ccc(cc1)N(c2ccccc2)c3ccccc3.O[N+](=O)[O-]	4647	31
1783562	predicted	5.12543540705996	3.15331985568708	inhibitor	molregno	1783562	Cc1ccc(cc1)c2[nH]c3nc(N)nc(N)c3c2c4ccc(C)cc4	9923	2
30896	predicted	5.81609913371795	3.03818523278673	inhibitor	molregno	30896	Cc1c(CCc2cccc3ccccc23)cnc4nc(N)nc(N)c14	467	4
114423	predicted	4.9212346281639	3.26095194728976	inhibitor	chemblDrug	DAPIVIRINE	Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)c1	1498	11
1964671	predicted	4.96936298393897	2.76591992975457	inhibitor	molregno	1964671	Cc1ccc(CNc2ccnc(Nc3ccc(cc3)C#N)n2)cc1C	10836	4
1793345	predicted	4.53359270725055	4.06091311431729	inhibitor	molregno	1793345	C1CN(CCN1)c2nc(cc3ccccc23)c4ccc5[nH]ncc5c4	9942	7
496349	predicted	3.20143369300393	5.28584081122362	enhancer	molregno	496349	CN1CCN(CC1)c2cnc3cc(cc(c4ccccc4)c3n2)C#N	788	2
1783570	predicted	4.429	3.13756991654273	inhibitor	molregno	1783570	CN(C)c1nc(N)nc2[nH]c(c3ccccc3)c(c4ccccc4)c12	9923	2
753799	actual	3	5.01737409606942	enhancer	molregno	753799	CN1CC=C2C(C1)C(Cc3ccccc3)C(C#N)(C#N)C(=C2C#N)N	4658	19
2087668	predicted	4.62234270725055	3.31845157048961	inhibitor	molregno	2087668	N#Cc1ccc(Nc2nc(NC3CCCC3)c4ccccc4n2)cc1	3900	4
540120	predicted	4.3765	3.21562692295407	inhibitor	molregno	540120	Cc1ccccc1C(O)CNc2ccnc(Nc3cccc(c3)C#N)n2	3971	3
648557	predicted	3.04414389133171	5.1845510292075	enhancer	molregno	648557	Cl.Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCOCC5	4440	3
1105132	actual	3	5.47712125471966	enhancer	molregno	1105132	Cc1ccccc1n2c(C)nnc2SCC(=O)N3CC(=O)Nc4ccccc34	7016	2
212295	predicted	4.73433333333333	2.12592579847757	inhibitor	molregno	212295	CC1(C)Oc2ccc(cc2[C@@H](\N=C(/NC#N)\Nc3ccc(O)cc3)[C@@H]1O)C#N	2009	2
1012463	actual	3	8.99995656838041	enhancer	molregno	1012463	CN(Cc1nccn1C)C(=O)c2cc(COc3ccc4ncccc4c3)on2	5548	5
1205917	actual	3	8.99995656838041	enhancer	molregno	1205917	CC(=O)N1N=C(CC1c2ccc3nccnc3c2)c4ccc(NS(=O)(=O)C)cc4	7765	3
401831	predicted	3.10923906385769	5.55481590228138	enhancer	molregno	401831	CC1CN(CCN1S(=O)(=O)c2c[nH]c3ncccc23)C(=O)c4ccc5scnc5c4	3060	3
119883	predicted	3.24130132330998	5.01495067294563	enhancer	molregno	119883	CO\C(=C/1\C(C(=C(C)N=C1C)C(=O)OC)c2cc3ccccc3n4nnnc24)\O	1502	2
1958313	predicted	3.09083174649675	5.20979400813661	enhancer	molregno	1958313	Cc1ncc([N+](=O)[O-])n1CCOc2ccc(\C=N\NC(=O)c3ccc(O)cc3)cc2	10800	3
1221003	actual	3	8.99995656838041	enhancer	molregno	1221003	COc1ccc(cc1)C2(C)NC(=O)N(CC(=O)Nc3ccc4[nH]c(O)nc4c3)C2=O	5182	3
1085263	actual	3	5.95424250943933	enhancer	molregno	1085263	[O-][N+](=O)c1ccc2C(=O)N(CC(=O)N3CCN(CC3)S(=O)(=O)c4ccccc4)C=Nc2c1	7414	2
943934	actual	6.392	2.00043451177402	inhibitor	molregno	943934	CC1=NN2C(=NC(=O)\C(=C\c3cc(C)n(Cc4ccccc4)c3C)\C2=N)S1	5123	7
1679179	actual	6.202	2.00043451177402	inhibitor	molregno	1679179	CN1C(=O)N(C)c2nc(N\N=C\c3ccncc3)n(Cc4ccccc4)c2C1=O	362	7
1275002	predicted	3	5.31414519282388	enhancer	molregno	1275002	CN1N(C(=O)C(=C1C)NCc2oc(Nc3ccc(cc3)[N+](=O)[O-])nn2)c4ccccc4	8010	3
566885	predicted	4.4138104309667	3.30514691395102	inhibitor	molregno	566885	Cn1c([S-])n[n+]2c(N)c(C#N)c(c3ccc(cc3)N4CCCCC4)c(C#N)c12	3811	2
545694	predicted	3.19307165089576	5.50019554007722	enhancer	molregno	545694	Cl.CC(CO)NCc1ccc2ccc3cccc4ccc1c2c34	1376	2
545776	predicted	3.27159419000625	5.96924068499879	enhancer	molregno	545776	Cl.OCCCNCc1ccc2ccc3cccc4ccc1c2c34	1342	2
520847	predicted	3.18583221065847	5.3736918129716	enhancer	molregno	520847	O[C@H]1C[C@H](Nc2c(C1)ccc3ccccc23)c4ccccc4	3695	3
1058624	predicted	3.29667777163549	5.44717535507618	enhancer	molregno	1058624	COC1=C(Oc2c(OC)c(OC)c(OC)c(O)c2C1=O)c3ccc(OC)c(c3)[N+](=O)[O-]	779	2
545460	predicted	4.55125	3.6109525070357	inhibitor	molregno	545460	Cl.O=C1C(=COC12CCN(Cc3ccccc3)C2)c4ccccc4	2128	3
1079149	actual	5.252	2.00043451177402	inhibitor	molregno	1079149	CCn1cc(c2ccccc2)c(C(=O)O)c1c3ccc(OC)cc3	7312	1
465544	predicted	3.02437759999742	5.81812725730464	enhancer	molregno	465544	COc1c2CCN([C@@H]3Cc4ccccc4c(c5OCOc15)c23)C(=O)C	2652	2
586063	actual	3	8.99995656838041	enhancer	molregno	586063	CC1CCN(CC1)C(=O)c2c(C)oc3C(=O)c4ccccc4C(=O)c23	4119	28
1088231	actual	5.612	2.00043451177402	inhibitor	molregno	1088231	COc1ccccc1C(NC(=O)C)c2c(O)ccc3ccc(O)cc23	7307	5
1028989	predicted	3.88926325311526	5.1183120036214	enhancer	molregno	1028989	COc1cccc2c1N3C(CC2(C)C)c4cccc(C(=O)O)c4C3=O	6746	4
2057869	predicted	3.2212463183026	6.27592685963617	enhancer	molregno	2057869	COc1cccc2C(=O)c3c(O)cc4OC(C)(C)C=Cc4c3N(C)c12	9867	8
9349	predicted	3.07707263705923	4.98260015582212	enhancer	drug	DIHYDROBERBERINE	COc1ccc2C=C3N(CCc4cc5OCOc5cc34)Cc2c1OC	2240	5
1384105	predicted	4.78675	3.27419946852458	inhibitor	molregno	1384105	C[C@H](CSC(=O)c1ccccc1)C(=O)N2[C@@H](Cc3ccccc23)C(=O)O.C4CCC(CC4)NC5CCCCC5	1108	2
396975	predicted	4.655	2.74269710991356	inhibitor	molregno	396975	Cc1cc(N2CCCC2)c3OC(=C(O)C(=O)c3c1)c4ccc(O)c(O)c4	3002	2
923561	actual	3	5.43195909596147	enhancer	molregno	923561	CCC(C(=O)OCC(=O)c1ccc2OCC(=O)Nc2c1)c3ccccc3	5865	7
89777	predicted	4.99371968632009	2.32777686382339	inhibitor	molregno	89777	Cc1cc(C)c(C(O)c2nc(cc3cc(O)c(O)cc23)C(=O)O)c(C)c1	2105	2
683259	predicted	4.47827744607357	2.95463494873487	inhibitor	molregno	683259	CN1CCc2cc3OCOc3cc2[C@@H]1Cc4ccc5OCOc5c4C(=O)O	2652	5
425124	predicted	4.435	2.74539201611372	inhibitor	drug	CASSYTHIC ACID	COc1ccc2C[C@@H]3NCCc4c(OC)c5OCOc5c(c34)c2c1C(=O)O	3281	2
1036492	actual	3	5.0871501757189	enhancer	molregno	1036492	OC(=O)CCCCCNS(=O)(=O)c1cccc2C(=O)c3ccccc3C(=O)c12	5157	13
104126	predicted	4.33425	4.80434099460958	both	molregno	104126	COc1cccc(OC(=O)CCCC(=O)Oc2ccc(\C=C\[N+](=O)[O-])cc2)c1	2259	3
70034	predicted	3.13558268916126	5.09337687627536	enhancer	molregno	70034	NC1C(O)C(O)C(O)OC1OCc2ccc3C(=O)c4ccccc4C(=O)c3c2O	1255	3
739030	predicted	4.64325408757098	3.08224153860534	inhibitor	molregno	739030	Cc1ccc(cc1)C2=CCc3cc(C)cc(C)c3C2=C	6020	6
1448545	predicted	4.2871163915167	2.54021926061214	inhibitor	molregno	1448545	Cc1nn(c(C)c1CC(=O)NCc2ccccc2Br)c3ccccc3	8873	2
756334	actual	3	5.30756086282294	enhancer	molregno	756334	Oc1c(CN2CCN(CC2)c3ccccc3)cc(Br)c4cccnc14	4156	55
865371	actual	5.157	2.00043451177402	inhibitor	molregno	865371	Sc1nnc(CNC(=O)c2ccc(cc2)S(=O)(=O)N3CCCC3)n1c4ccc(Br)cc4	5623	6
949655	predicted	3.05522175932044	5.05588886129274	enhancer	molregno	949655	CN1C(=O)NC(=O)c2c1nc(n2CC(O)COc3ccc(Cl)cc3Cl)n4nc(C)cc4C	5107	11
58958	predicted	4.66170532420874	3.07001428406872	inhibitor	molregno	58958	OC(=O)C(Oc1ccc(Cl)cc1C2CCCCC2)c3ccc(Cl)cc3	2201	2
924128	predicted	3.00140154734853	5.05486498517329	enhancer	molregno	924128	CN(Cc1ccccc1)C(=C(Cl)Cl)\C(=C/2\NCCN2Cc3ccc(Cl)nc3)\[N+](=O)[O-]	6990	5
2008764	predicted	4.69136587057656	2.84249502289465	inhibitor	molregno	2008764	C[C@@H](CO)Nc1nccc(n1)C2=CC(=O)N(C=C2)C(CO)c3ccc(F)c(Cl)c3	11002	2
101834	predicted	3.06956694328353	5.21395340908982	enhancer	molregno	101834	CN1CC[C@H]([C@@H](C1)c2onc(n2)c3ccccc3)c4ccc(Cl)cc4	1478	4
101408	predicted	3.06956694328353	5.21395340908982	enhancer	molregno	101408	CN1CC[C@@H]([C@H](C1)c2onc(n2)c3ccccc3)c4ccc(Cl)cc4	1478	4
1604500	predicted	4.70748333111088	3.29068079089561	inhibitor	molregno	1604500	COc1cc(ccc1n2cnc(C)c2)C(=O)NCCc3ccc(Cl)cc3	9394	7
897216	predicted	3.02455308353845	5.89795378459724	enhancer	molregno	897216	Cc1c(sc2N=C3CCCCN3C(=O)c12)C(=O)NCCc4ccc(Cl)cc4	6255	10
1296933	actual	3	5.28806501849961	enhancer	molregno	1296933	COc1ccc(OC)c(c1)\C(=N/NC(=O)c2cc3cc(Cl)ccc3n2C)\C	6821	7
51426	predicted	3.19794668271283	5.21069890041794	enhancer	molregno	51426	CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2ncc3cc(Cl)ccc3n2	8954	8
51080	predicted	3.10818830745448	5.08226794896196	enhancer	molregno	51080	CCOC(=O)C(C)Oc1ccc(cc1)N(C)c2cnc3cc(Cl)ccc3n2	8954	6
1684164	predicted	4.896	2.00043451177402	inhibitor	molregno	1684164	CC(=O)Oc1ccc(\C=N\NC(=O)C2CCCN2S(=O)(=O)c3ccc(Cl)cc3)cc1	6097	4
106646	predicted	4.92276737835659	2.99371220576563	inhibitor	molregno	106646	Oc1ccc2CC3N(CC4CC4)CCC56[C@@H](Oc1c25)C(=O)C=C[C@@]36Cl	280	4
1829056	predicted	4.59950359686197	2.26280720565951	inhibitor	molregno	1829056	CC(C)c1cc(Cn2ccc3cc(OCC(=O)O)cc(Cl)c23)ccc1O	10005	3
411225	predicted	4.35170444977772	3.13539704438251	inhibitor	molregno	411225	C[C@H](NS(=O)(=O)C)c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c3ccoc3C	3104	2
582042	predicted	4.43828708141199	3.81913817791026	inhibitor	molregno	582042	COc1ccc(cc1)C(Cc2ccc(cc2)C(F)(F)F)c3cn(C)c(N)n3	4078	2
799329	actual	6.407	2.00043451177402	inhibitor	molregno	799329	FC(F)(F)c1cccc(c1)C(=O)C2CCCN(C2)C(=O)c3cc([nH]n3)C4CC4	6854	8
2021499	predicted	4.6755	3.12652857916774	inhibitor	molregno	2021499	CCc1c(nc2c(cccn12)C(F)(F)F)N(CC3CC3)S(=O)(=O)c4ccccc4	11162	2
716002	predicted	3.21837253564863	5.2601537512738	enhancer	molregno	716002	CO\N=C\1/CN(CC1\C(=N/O)\N)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC(F)F)C(=O)O	4615	4
1744865	predicted	3.06996017414851	5.09486360693937	enhancer	molregno	1744865	CN1CCCC(C1)(NC(=O)c2ccc(cc2F)C(F)(F)F)c3ccccc3	9731	2
264545	predicted	4.77125	3.2013930448936	inhibitor	molregno	264545	CNC(c1ccccc1)C2(CC2)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F	1219	2
1141560	predicted	4.415	3.70673468969554	inhibitor	molregno	1141560	CN1CCN(CC1)c2cnc3cccc(c4ccc(F)cc4)c3c2	788	2
875442	actual	3	5.6886291709978	enhancer	molregno	875442	COc1ccc2cc([nH]c2c1)C(=O)N3CCN(CC3)c4ccc(F)cc4	2415	6
576312	predicted	3.85169012564522	5.15718118358647	enhancer	molregno	576312	C[C@H]1COc2c3N1CC(C(=O)O)C(=O)c3cc(F)c2c4cc5CNCCn5c4	4083	3
287506	predicted	4.36695904166768	3.28582218439696	inhibitor	molregno	287506	COc1cc[nH]c1\C=C\2/C(=O)Nc3ccc(F)c(C#C[C@H](CO)NCCO)c23	313	6
1502523	predicted	4.111	5.28829902216556	enhancer	molregno	1502523	OC(=O)C1=CN(C2CC2)c3cc(c(F)cc3C1=O)n4cc(CN5CCCC5)nn4	1388	6
2003519	predicted	3	5.00375579099987	enhancer	molregno	2003519	Cc1nccnc1N2C[C@@H]3CCN(C[C@H]23)C(=O)c4cc(F)ccc4n5nccn5	10968	3
2003520	predicted	3	5.00375579099987	enhancer	molregno	2003520	Cc1nccnc1N2C[C@@H]3CCN(C[C@H]23)C(=O)c4ccc(F)cc4n5nccn5	10968	3
2003521	predicted	3	5.00375579099987	enhancer	molregno	2003521	Cc1nccnc1N2C[C@@H]3CCN(C[C@H]23)C(=O)c4cccc(F)c4n5nccn5	10968	3
2003518	predicted	3	5.00375579099987	enhancer	molregno	2003518	Cc1nccnc1N2C[C@@H]3CCN(C[C@H]23)C(=O)c4c(F)cccc4n5nccn5	10968	3
1981904	predicted	3.03083404166767	5.81797620672148	enhancer	molregno	1981904	Cc1cncc(n1)N2CC3CN(CC3C2)C(=O)c4ccc(F)cc4n5nccn5	11254	3
1749054	predicted	4.93035617654471	3.3281308356407	inhibitor	molregno	1749054	CN1CCN(CC1)c2ccc3ncc(c4cnc(Nc5ncccc5F)nc4)n3n2	9720	2
548981	predicted	3.05290739610867	5.76714383774991	enhancer	molregno	548981	Cl.C1CN(CCN1)c2cc(cc3ccccc23)c4ccccc4	2360	2
811006	actual	5.551	2.00043451177402	inhibitor	molregno	811006	CCc1ccccc1N2C(=O)CC(N3CCc4ccccc34)C2=O	4971	5
900099	actual	4.79	2.00043451177402	inhibitor	molregno	900099	COc1ccc(OC)c(Nc2c3CCCc3nc4ccccc24)c1	4678	17
294803	predicted	3.13771922642129	6.61501251078389	enhancer	molregno	294803	COc1ccc2c(c1)c3CCCCc3n2C(=O)c4ccc(N)cc4	1265	2
838114	actual	3	5.05217801166507	enhancer	molregno	838114	CCOc1ccc(CN(C)C(=O)c2ccc3ccccc3n2)cc1	6003	3
813389	actual	3	5.12240640009291	enhancer	molregno	813389	COc1ccc(cc1OC)C2NC(=NC3=C2CCc4ccccc34)S	5194	17
1367468	predicted	3.06724906669082	5.05863301810529	enhancer	molregno	1367468	Cc1ccc2Oc3ccc(NC(=O)C4CCCC4)cc3C(=O)Nc2c1	8648	6
979469	actual	3	5.90799732148669	enhancer	molregno	979469	CC1=CN(Cc2ccccc2)C(=O)C(=C1)NS(=O)(=O)c3ccc(C)cc3	4882	13
417259	predicted	3	5.15580157254691	enhancer	molregno	417259	CN(CCOc1ccc(cc1c2nccs2)c3ccccc3)CC(=O)O	3122	3
285373	predicted	4.51157176455112	2.4898096701981	inhibitor	molregno	285373	CCSc1ccc2N(C)C(=O)C(=C(O)c2c1)C(=O)N(C)c3ccccc3	1695	2
731344	actual	3	5.21260809288144	enhancer	molregno	731344	O=C(N1CCOCC1)c2ccc3SCC(=O)N(Cc4ccccc4)c3c2	6476	5
902472	actual	5.605	2.00043451177402	inhibitor	molregno	902472	O=S(=O)(NCC(N1CCc2ccccc12)c3occc3)c4ccccc4	5861	14
785102	predicted	4.38956935564369	4.86211595049891	both	molregno	785102	O=S(=O)(Nc1ccc(cc1)N2CCOCC2)c3ccc4ccccc4c3	6160	9
795799	actual	3	5.54967192186827	enhancer	molregno	795799	O=C(COc1cccc2ccccc12)N3CCN(CC3)S(=O)(=O)c4cccs4	6032	9
980170	actual	3	5.21260809288144	enhancer	molregno	980170	COc1ccc(OC)c(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)c1	6812	7
828839	actual	3	8.99995656838041	enhancer	molregno	828839	CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c3occc3	5259	8
1924679	predicted	4.33425	2.5787594372305	inhibitor	molregno	1924679	Cc1cc(ccc1C#CC2CCC2)C(=O)NS(=O)(=O)c3ccccc3S(=O)(=O)N	10729	2
1731854	predicted	4.35214237524899	3.7633530246434	inhibitor	molregno	1731854	C1CNCCN(C1)c2nc3ccccc3c4[nH]c5ccccc5c24	9616	7
1989334	predicted	3.14201022600963	5.02209103568976	enhancer	molregno	1989334	NC1=N[C@@H](CCc2ccc(Nc3cccc4cccnc34)cc2)CO1	10935	2
1978298	predicted	3.14501375849064	5.03452622511641	enhancer	molregno	1978298	O=C(CN1CCOCC1)Nc2cccc(c2)c3cnc4ccccc4n3	6815	5
1203023	predicted	3.3037602482989	5.08432759761345	enhancer	molregno	1203023	Cc1ccc(\C(=N\O)\N2CCSCC2)c(Oc3cccc4cnccc34)n1	7700	2
548335	predicted	4.80384273671449	2.97836669069061	inhibitor	molregno	548335	Br.Oc1nc2cc(CN3CCC(CC3)c4ccccc4)c(cc2nc1O)[N+](=O)[O-]	919	12
1075301	predicted	4.68807103788189	3.20831646867947	inhibitor	molregno	1075301	CN(C)C(=O)Oc1ccc(C[C@H](Nc2ncncc2c3cccs3)C(=O)O)cc1	7185	3
764493	actual	3	5.50060235056919	enhancer	molregno	764493	COc1ccc(C2C(=C(C)Nc3ncnn23)C(=O)Nc4ccccn4)c(OC)c1	4697	2
917927	actual	3	5.03476210625921	enhancer	molregno	917927	COc1ccc(NC(=O)Cn2nnc(n2)c3ccccc3NC(=O)C4CC4)cc1	6905	8
1161933	predicted	4.3835	3.24511869970622	inhibitor	molregno	1161933	CCC1CN2C(=O)N(Cc3ccccc3)c4nc([nH]c4C2=N1)c5onc(OC)c5	58	5
1958317	predicted	3.20721779787126	5.46838768027912	enhancer	molregno	1958317	Cc1ncc([N+](=O)[O-])n1CCOc2ccc(\C=N\NC(=O)c3ccc(N)cc3)cc2	10800	3
764337	actual	3	5.15806815492241	enhancer	molregno	764337	CN1C(=O)N(C)c2nc(NN\C=C/3\C(=O)NC(=S)N(C3=O)c4ccccc4C)n(C)c2C1=O	5417	15
2079440	predicted	4.69387563654287	2.98913140923263	inhibitor	molregno	2079440	Cc1oc(\C=C\2/CCC\C(=C/c3ccc(C)cc3)\C2=O)cc1	11518	3
412418	predicted	4.81370474850901	2.25141708518113	inhibitor	molregno	412418	CC(C)c1cc(Oc2c(C)cc3oc(cc3c2C)C(=O)O)ccc1O	2622	3
1829120	predicted	4.70225064858579	2.52353562993606	inhibitor	molregno	1829120	COc1c(O)cc2oc(cc2c1CC=C(C)C)c3cc(O)cc(O)c3	1072	10
611219	predicted	4.37637181934038	3.26925952382097	inhibitor	molregno	611219	COc1cc(OC)c2C(=CC(=O)Oc2c1)c3cc(OC)c(OC)c(OC)c3	634	2
57060	predicted	4.84016026640342	3.13689200015001	inhibitor	molregno	57060	COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)Cc4c(O)c(O)c(O)cc24	102	3
690964	predicted	3.05925413943101	5.10845094831331	enhancer	molregno	690964	COc1cc(cc(OC)c1OC)C2CC(=NN2C(=O)C)c3cccc(Br)c3	3039	46
490158	predicted	3.01150033481416	5.25937456073201	enhancer	molregno	490158	O[C@@H]1[C@@H](CN[C@@H](COC(=O)c2ccc(Br)cc2)c3ccccc3)NC(=O)[C@@H]1O	3721	2
544920	predicted	3.00343181179205	5.57340133387517	enhancer	molregno	544920	Cl.Clc1ccc(cc1Cl)C2CC(N3CCCCC3)c4ccccc24	173	4
119260	predicted	4.34588821623288	3.29714964064222	inhibitor	molregno	119260	NC(=O)C1(Cc2ccccc2C1)NC(=O)CCCNc3ccc(Cl)c(Cl)c3	631	2
1759292	predicted	3.03450100444249	5.10827329877142	enhancer	molregno	1759292	CC1=CC2=NN(Cc3cc(ccc3Cl)[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)N2C=C1Cl	9805	8
85076	predicted	3.05007676228689	5.09665499833469	enhancer	molregno	85076	CC(C)C\N=C\1/C=CN(Cc2ccccc2)c3cc(Cl)ccc13	944	2
2069506	predicted	3.30165886962055	5.26127172293719	enhancer	molregno	2069506	Oc1ccc(cc1Cl)C(CC2CCCC2)c3cc4cccnc4[nH]3	11426	2
400404	predicted	3.00762624842678	5.14869750223166	enhancer	molregno	400404	COc1cc(cc(OC)c1OC)C2=NN(C(C2)c3ccc(Cl)cc3)C(=O)C	3039	3
1442030	predicted	4.32982464532719	3.90447047064309	inhibitor	molregno	1442030	CCCN1CNc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2C1	8818	6
847887	actual	5.265	2.00043451177402	inhibitor	molregno	847887	CN1CCN(CC1)c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2	1607	18
2085064	predicted	3.28325735351032	4.99542410227117	enhancer	molregno	2085064	Nc1cccnc1C(=O)Nc2ccc(N3CC4(CCCC4)CC3=O)c(Cl)c2	11559	2
2082933	predicted	3.00585951939744	4.98892026883463	enhancer	molregno	2082933	Clc1cncc(c2ccc3NS(=O)(=O)Cc3c2)c1N4CCC5(CCNC5=O)CC4	11546	2
734993	predicted	4.36215669766924	2.67351020280069	inhibitor	molregno	734993	CC(C)(C)c1ccc(cc1)C(=O)CC(Sc2ccc(Cl)cc2)C(=O)O	5120	38
178378	predicted	4.71552731966706	3.27682445675107	inhibitor	molregno	178378	CCCc1c(O)c(cc(Cl)c1OC(C(=O)O)c2ccccc2)C(=O)CC	1005	3
1989198	predicted	3.05922818828382	5.95818361465141	enhancer	molregno	1989198	OC[C@]12CO[C@@](O1)([C@H](O)[C@@H](O)[C@@H]2O)c3ccc(Cl)c(Cc4ccc(O)cc4)c3	4391	2
1925312	predicted	3.04600133925666	5.88443905969358	enhancer	molregno	1925312	OC[C@@]12CO[C@@](O1)([C@H](O)[C@@H](O)[C@@H]2O)c3ccc(Cl)c(Cc4ccc(O)cc4)c3	4391	2
261120	predicted	3.15787415126917	5.16606006424548	enhancer	molregno	261120	CN1[C@@H]2CC[C@H]1CN(C2)c3c(F)cc4C(=O)C(=CN(C5CC5)c4c3F)C(=O)O	1162	9
278868	predicted	3.15787415126917	5.38621663786481	enhancer	molregno	278868	OC(=O)C1=CN(C2CC2)c3c(F)c(N4CC(C4)N5CCCC5)c(F)cc3C1=O	1162	12
261297	predicted	3.15787415126917	5.52019523680429	enhancer	molregno	261297	OC(=O)C1=CN(C2CC2)c3c(F)c(N4CCN5CCC4CC5)c(F)cc3C1=O	1814	10
1981542	predicted	4.47992470617885	3.9651641386946	inhibitor	molregno	1981542	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC5CNCC(C4)O5	10932	2
1981617	predicted	4.4315	2.97537992158228	inhibitor	molregno	1981617	Cn1ncc(NC(=O)c2nc(sc2N)c3cccc(n3)C#N)c1N4CC[C@@H](N)CC(F)(F)C4	10933	2
10148	predicted	3.03141933049692	5.93737992837357	enhancer	molregno	10148	Fc1ccc(cc1)C(OC2CC3CCC(C2)N3)c4ccc(F)cc4	716	5
1734496	predicted	3.06755333398141	5.55110409085051	enhancer	molregno	1734496	CC(C)NC(=O)N1CCc2ccccc2[C@H]1c3ccc(cc3)C(F)(F)F	3688	2
1964246	predicted	3	5.25943064227587	enhancer	molregno	1964246	Fc1ccc(CN2CCC(CC2)c3c[nH]c4ccccc34)cc1	1528	2
1412951	predicted	5.12075	4.3514851938629	inhibitor	molregno	1412951	CCCc1c(ncn1Cc2ccccc2OC)c3ccc(F)cc3.OC(=O)C(F)(F)F	8688	6
1415402	predicted	5.12075	4.65476818577771	both	molregno	1415402	CCCc1c(ncn1Cc2ccccc2OC)c3cccc(F)c3.OC(=O)C(F)(F)F	8688	4
1409376	predicted	5.12075	4.70182991352214	inhibitor	molregno	1409376	CCCc1c(ncn1Cc2ccccc2OC)c3ccccc3F.OC(=O)C(F)(F)F	8688	4
294401	predicted	4.36441808333535	2.5406294161509	inhibitor	molregno	294401	C[C@H](NC(=O)\C=C\c1ccccc1F)c2ccc3OCCN(C)c3c2	315	2
2094403	predicted	3.39584276462633	5.14533180303959	enhancer	molregno	2094403	Nc1ccc(cc1NC(=O)[C@H]2C[C@H]3CC[C@@H](C2)O3)c4ccc(F)cc4	11672	4
772507	actual	3	5.10473535052001	enhancer	molregno	772507	COc1ccc(cc1)C2SCC(N2C(=O)C)C(=O)NCc3ccc(F)cc3	6060	2
726069	actual	3	5.30756086282294	enhancer	molregno	726069	Cc1ccc(C)c(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c1	5190	5
817415	actual	3	8.99995656838041	enhancer	molregno	817415	Cc1ccc(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c(C)c1	5190	5
954514	actual	3	5.0871501757189	enhancer	molregno	954514	Fc1ccc(cc1)c2cc3nc4CCCCc4c(N5CCOCC5)n3n2	5067	18
1985090	predicted	3	5.47666942668621	enhancer	molregno	1985090	COc1ncc(cc1F)C2=Cc3c(C)nc(N)nc3N([C@@H]4C[C@H](C4)OCC(=O)N)C2=O	11121	2
1964596	predicted	4.6530088861279	2.38825490807349	inhibitor	molregno	1964596	COc1ncc(Nc2nc3ccc(cn3c2c4nc(C)nc(N)n4)C(C)(C)O)cc1F	10828	9
701587	predicted	5.2405	3.92839418656457	inhibitor	molregno	701587	CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1.[O-]S(=O)(=O)c4ccc(Cl)cc4	4530	5
701497	predicted	5.2405	3.92839418656457	inhibitor	molregno	701497	CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1.Cc4ccc(cc4)S(=O)(=O)[O-]	4530	5
1038596	predicted	4.47810602492206	2.53914136883718	inhibitor	molregno	1038596	CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1	4092	6
1038596	predicted	4.47810602492206	2.53914136883718	inhibitor	molregno	1038596	CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1	4092	6
1038596	predicted	4.47810602492206	2.53914136883718	inhibitor	molregno	1038596	CN(C)c1ccc(\C=C\c2ccc3ccccc3[n+]2C)cc1	4092	6
1045753	predicted	4.47810602492206	2.61296928373485	inhibitor	molregno	1045753	CN(C)c1ccc(\C=C\c2cc[n+](C)c3ccccc23)cc1	4092	6
1045753	predicted	4.47810602492206	2.61296928373485	inhibitor	molregno	1045753	CN(C)c1ccc(\C=C\c2cc[n+](C)c3ccccc23)cc1	4092	6
1045753	predicted	4.47810602492206	2.61296928373485	inhibitor	molregno	1045753	CN(C)c1ccc(\C=C\c2cc[n+](C)c3ccccc23)cc1	4092	6
1206001	predicted	4.47810602492206	2.59227411431374	inhibitor	molregno	1206001	CN(C)c1ccc(\C=C\c2cc3ccccc3c[n+]2C)cc1	4092	5
1206001	predicted	4.47810602492206	2.59227411431374	inhibitor	molregno	1206001	CN(C)c1ccc(\C=C\c2cc3ccccc3c[n+]2C)cc1	4092	5
1235177	predicted	4.47810602492206	2.5771340407398	inhibitor	molregno	1235177	CN(C)c1ccc(\C=C\c2c[n+](C)cc3ccccc23)cc1	4092	3
1369008	predicted	4.4345	3.08635034429961	inhibitor	molregno	1369008	CN(C)c1ccc(\C=C\c2cc(o[n+]2C)c3ccccc3)cc1	8658	3
1369008	predicted	4.4345	3.08635034429961	inhibitor	molregno	1369008	CN(C)c1ccc(\C=C\c2cc(o[n+]2C)c3ccccc3)cc1	8658	3
941209	predicted	4.46943166324862	3.06664027960637	inhibitor	molregno	941209	CN(C)c1ccc(\C=C\C=C\c2sc3ccccc3[n+]2C)cc1.[O-]Cl(=O)(=O)=O	5565	30
35190	predicted	4.38025	2.27032688619308	inhibitor	molregno	35190	C(N1CCc2ccccc2C1Cn3ccnc3)c4ccccc4	630	2
527216	predicted	4.62857711584157	3.84483878026795	inhibitor	molregno	527216	NC1=NC(C(=O)N1CC2CCC2)(c3ccccc3)c4ccccc4.OC=O	3929	3
313910	predicted	4.30163708290022	3.1612569525287	inhibitor	molregno	313910	CN(C)Cc1cccc(c1)c2cc3cccc4C(=O)NCCn2c34	1263	3
313519	predicted	4.30163708290022	2.27338384125132	inhibitor	molregno	313519	CN(C)Cc1ccc(cc1)c2cc3cccc4C(=O)NCCn2c34	1263	3
1138794	predicted	3.18559086202262	5.46599254568409	enhancer	molregno	1138794	NC(=O)c1cc(cc2c(c[nH]c12)C3CCNCC3)c4ccccc4	7442	3
1025954	actual	6.141	2.00043451177402	inhibitor	molregno	1025954	O=S(=O)(Nc1ccc(cc1)N2CCCCC2)c3cccc4cccnc34	4978	8
247124	predicted	3.02693971477949	5.16764776247106	enhancer	molregno	247124	CCc1c(CC(=O)N)c2c(NC(=O)O)cccc2n1Cc3ccccc3	473	2
1006811	actual	5.637	2.00043451177402	inhibitor	molregno	1006811	C=CCN1C(=O)NC(=O)\C(=C\c2cc3CCCN4CCCc(c2)c34)\C1=O	5291	26
1614740	predicted	4.4275625	4.06171085524636	inhibitor	molregno	1614740	COc1ccc(cc1)C2(NC(=N)N(C3CC3)C2=O)c4ccc(OC)cc4	9465	2
755827	actual	3	5.30756086282294	enhancer	molregno	755827	CCCNC(=O)COc1ccc(cc1)C2=NN(C)C(=O)c3ccccc23	4692	3
934643	actual	3	8.99995656838041	enhancer	molregno	934643	CN(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c2cccc3cccnc23	6506	3
396261	predicted	4.3115	2.00043451177402	inhibitor	molregno	396261	CCCCCCSc1ccc(cn1)C(=O)Nc2ccc(cc2C(=O)O)C#N	3001	2
1091881	predicted	4.42940444738588	3.38750800686835	inhibitor	molregno	1091881	CC1=NC(=C(C#N)C(/C/1=C(\O)/OCC=C)c2ccc(C)cc2)SCC(=O)N	7358	5
829847	predicted	4.49799184858802	2.94359519562535	inhibitor	molregno	829847	CCN(C1CCS(=O)(=O)C1)C(=O)CSc2nc(nc3ccccc23)c4cccs4	5410	4
391114	predicted	4.36613717701214	3.0718926058457	inhibitor	molregno	391114	COc1cc(ccc1OCC(=O)O)C2=NN(C(C2)c3ccc(C)cc3)C(=S)N	2961	2
790172	predicted	4.37573749642163	3.31487396525053	inhibitor	molregno	790172	CC(C)c1ccc(NC(=O)CSC2=Nc3ccsc3C(=O)N2CCC(=O)O)cc1	6704	3
984145	actual	3	8.99995656838041	enhancer	molregno	984145	COc1cc(cc(OC)c1OC)C(=O)Nc2sc3CN(CCc3c2C#N)C(=O)C	6057	11
1404999	predicted	3	5.13243461391529	enhancer	molregno	1404999	Cc1cccc(N2CC(CC2=O)C(=O)OCC(=O)Nc3sccc3C(=O)N)c1C	8728	2
328626	predicted	3.07372819186387	5.335423392288	enhancer	molregno	328626	Cc1ccc(s1)C(=O)NC[C@H]2CN(C(=O)O2)c3ccc(cc3)N4CCOCC4=O	2542	2
1570591	predicted	3.06166808333535	5.10123753320487	enhancer	molregno	1570591	COc1cc(cc(OC)c1OC)C2=Nc3sc4CCCCc4c3C(=O)N2C(=O)N	9265	3
825523	actual	3	5.90799732148669	enhancer	molregno	825523	COc1cc(C2C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C#N)c(cc1OC)[N+](=O)[O-]	4759	11
458305	predicted	3.68717506589611	5.25009777003861	enhancer	molregno	458305	OC(=O)C1=CN(C2CC2)c3cc(N4CCC5(CC4)OCCO5)c(cc3C1=O)[N+](=O)[O-]	1814	3
583094	predicted	3.20143369300393	5.4020389549557	enhancer	molregno	583094	COc1cc(cc(OC)c1OC)C2=NN(C(O2)c3ccc(OC)c(c3)[N+](=O)[O-])C(=O)C	437	2
731866	actual	5.877	2.00043451177402	inhibitor	molregno	731866	CSCc1ccc(cc1)C(=O)NC(C)c2ccc(cc2)n3ccnc3	6813	4
1836795	predicted	4.43516836832936	2.57361119540491	inhibitor	molregno	1836795	CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2)c3cn[nH]c3)c1	10031	3
1687633	actual	3	5.17609125905568	enhancer	molregno	1687633	CCn1c(SCC(=O)N\N=C\C(=C\c2occc2)\C)nnc1c3ccccc3	6136	16
997812	actual	3	5.38886035082012	enhancer	molregno	997812	CN1N=C(CC(=O)Nc2cccnc2N3CCOCC3)c4ccccc4C1=O	6928	4
1701335	actual	3	5.05217801166507	enhancer	molregno	1701335	COc1cccc(\C=N\NC(=O)CSc2nnc(C)n2c3ccccc3)c1OC	7768	3
651363	predicted	3	4.98283717928476	enhancer	molregno	651363	Cc1ccc(C)c(c1)S(=O)(=O)c2nnn3c4ccsc4c(NCC5CCCO5)nc23	4446	2
4106	predicted	4.49316808333535	4.07571551934276	inhibitor	molregno	4106	O=C1[C@H](CCN1CCNc2ccncc2)NS(=O)(=O)c3ccc(s3)c4ccncc4	1467	2
2004981	predicted	3.32169738913735	5.36106590902712	enhancer	molregno	2004981	NC(=O)NCCCNC(=O)c1ncc2C(=O)N(Cc3ccccc3)C=Cc2c1O	11030	2
843128	actual	3	5.15806815492241	enhancer	molregno	843128	CCOC(=O)c1ccc(NC(=O)CSc2nc(C)nc3N(C)C(=O)N(C)C(=O)c23)cc1	6167	3
2048465	predicted	3.32589469658924	4.98729535957637	enhancer	molregno	2048465	C1CCc2c(C1)sc3nc(nc(N4C[C@@H]5C[C@H]4CN5)c23)c6ccncc6	7944	2
1161853	predicted	4.601	4.13928041181259	inhibitor	molregno	1161853	COc1cc(c2nc3N(Cc4ccccc4)C(=O)N5CC(C)N=C5c3[nH]2)n(C)n1	58	5
1161855	predicted	4.601	4.0927641301248	inhibitor	molregno	1161855	COc1cc(c2nc3N(Cc4ccccc4)C(=O)N5C[C@H](C)N=C5c3[nH]2)n(C)n1	58	5
1161854	predicted	4.601	4.053502668367	inhibitor	molregno	1161854	COc1cc(c2nc3N(Cc4ccccc4)C(=O)N5C[C@@H](C)N=C5c3[nH]2)n(C)n1	58	5
1986182	predicted	3.10867674891822	5.19221379363362	enhancer	molregno	1986182	Cc1ccn(n1)c2cnc(cn2)C(=O)Nc3cccc(c3)C4(C)COCC(=N4)N	11054	2
1426339	predicted	3.03148594090998	5.23247164068993	enhancer	molregno	1426339	CN(C)C(=O)c1cc(ccc1[N+](=O)[O-])N2CCN(CC2)C(=O)n3nnc4ccccc34	8769	3
450354	predicted	3.06434676874884	5.02299230340186	enhancer	molregno	450354	CCOC(=O)C1CCN(CC1)c2ncnc(Oc3ccc(cc3)n4cncn4)c2[N+](=O)[O-]	3521	2
162482	predicted	3.24103678557436	4.99066088385061	enhancer	molregno	162482	COc1ccc(cc1)c2cnn(c2)c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3	67	3
66156	predicted	3.02001169155219	5.02703624925034	enhancer	molregno	66156	NC1=NC2=C(N3C(CN2)CN(C3=O)c4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1	356	6
2028982	predicted	4.49386564683639	3.10772406523339	inhibitor	molregno	2028982	Cc1nc(C)c(CNc2cc(nc3ccnn23)C(=O)NCCc4ccccn4)s1	9170	2
469143	predicted	3.00460013392567	5.95091500640393	enhancer	molregno	469143	Cc1ccc(cc1)C2=CC3(CCNCC3)Oc4ccccc24	3505	5
1202397	predicted	4.33425	4.01101669966005	inhibitor	molregno	1202397	CCCCc1ccc(cc1)c2oc(C)c(n2)c3ccccc3	7684	3
1956590	predicted	3.436	5.19844657238107	enhancer	molregno	1956590	Oc1cc(\C=C\C(=O)c2ccccc2)ccc1CN3CCCC3	1720	2
337183	predicted	3.111908081185	5.38273591813147	enhancer	molregno	337183	CC(C)CCOC(=O)c1[nH]c2ccccc2c1Sc3ccccc3	2597	17
366253	predicted	4.45432203925069	2.9641437243497	inhibitor	molregno	366253	Cl.Cc1c2COC(=O)c2c(CCCCCN)c3Oc4ccccc4Oc13	2802	3
785224	actual	3	5.82557590031178	enhancer	molregno	785224	Cc1ccccc1OCC(=O)OCC(=O)N2CCCc3ccccc23	6935	2
269076	predicted	3.13071968632009	6.00135281178182	enhancer	molregno	269076	OC(=O)CC[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)NCC(=O)O	421	2
269583	predicted	3.26453525264157	5.08399192923315	enhancer	molregno	269583	COc1ccc(cc1N)C2=C(C(=O)OC2)c3cc(OC)c(OC)c(OC)c3	303	4
1413134	predicted	3.27445961930384	5.62033283441531	enhancer	molregno	1413134	Cc1cc2nc(c(Cc3cccc(Cl)c3)n2c(C)c1Br)C(C)(C)C	7896	2
434471	predicted	3.33146540909819	5.53268121216236	enhancer	molregno	434471	Nc1ccc(Br)cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2	3238	2
1411329	predicted	3.02851287045912	5.5172565986438	enhancer	molregno	1411329	Cc1cc2nc(c(Cc3cccc(F)c3)n2c(C)c1Br)C(C)(C)C	7896	4
198917	predicted	3.10614805086087	5.06051335362297	enhancer	molregno	198917	Clc1cccc(c1)[C@H]2[C@@H](NCc3ccccc3Cl)C4CCN2CC4	2149	2
1732272	predicted	3.04078203769356	5.04673749059796	enhancer	molregno	1732272	OCCN1CCN(CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3s2)CC1	9634	6
434472	predicted	3.21104489406042	5.07779522827689	enhancer	molregno	434472	Nc1ccc(I)cc1C(=O)NCC(=O)N[C@@H]2CCN(Cc3ccc(Cl)cc3)C2	3238	2
1528248	predicted	4.35734270725055	3.05671356094225	inhibitor	molregno	1528248	Clc1cccc(c1)C(=O)N[C@H]2CCC[C@@H](C2)NC(=O)Cc3ccccn3	9140	2
930790	actual	5.338	2.00043451177402	inhibitor	molregno	930790	COc1cc(CNc2ncc(c3ccc(Cl)cc3)n2C)cc(OC)c1OC.OC(=O)C(=O)O	5600	11
1091563	actual	5.792	2.00043451177402	inhibitor	molregno	1091563	Oc1ccccc1N2CCN(CC2)C(=O)CCNC(=O)c3ccccc3Cl	5753	3
1346974	predicted	4.38959437136615	2.72957273661813	inhibitor	molregno	1346974	Clc1ccc(cc1)N2CCN(CCCc3nc4ccccc4s3)CC2	8550	11
1010356	predicted	3.04754037627132	5.05514702106709	enhancer	molregno	1010356	Clc1cccc(c1)c2cc3nc4CCCCc4c(N5CCNCC5)n3n2	5067	8
835460	actual	3	5.0871501757189	enhancer	molregno	835460	CCOc1ccc(cc1Cl)C2CC(c3cccc(OC)c3OC)n4nnnc4N2	5624	8
1956606	predicted	4.58466998039501	3.60689784691215	inhibitor	molregno	1956606	COCCn1cc(Nc2ncc(Cl)c(NCc3ccc(NC(=O)C=C)cc3)n2)cn1	10787	2
1956007	predicted	4.60191771678446	4.0573637204004	inhibitor	molregno	1956007	COCCn1cc(Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)cn1	10787	7
1594586	predicted	3.03498008707425	5.94763113888019	enhancer	molregno	1594586	Clc1ccc(CO[C@]2(C[C@H]3CC[C@@H](C2)N3)c4ccccc4)cc1	716	4
1594592	predicted	3.03498008707425	6.50919059427203	enhancer	molregno	1594592	Clc1ccc(cc1)[C@@]2(C[C@H]3CC[C@@H](C2)N3)OCc4ccccc4	716	4
764424	actual	3	5.26884531229258	enhancer	molregno	764424	CCOC(=O)c1ccc(NC(=O)Oc2cc(C)c(Cl)cc2C(C)C)cc1	5959	5
2038970	predicted	3.98325	5.04007785774145	both	molregno	2038970	OC(=O)C1=CN(C2CC2)c3c(F)c(CNC4CCCCC4)c(F)cc3C1=O	3038	7
676583	predicted	4.6475	3.85938559645009	inhibitor	molregno	676583	O.Cl.C[C@H](N)C(=O)N[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O	1408	10
676584	predicted	4.6475	3.85938559645009	inhibitor	molregno	676584	O.Cl.C[C@H](N)C(=O)N[C@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O	1408	10
676567	predicted	4.6475	3.60086866905771	inhibitor	molregno	676567	O.Cl.C[C@H](N)C(=O)NC1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O	1408	10
676590	predicted	4.6475	3.91426230095954	inhibitor	molregno	676590	O.Cl.C[C@@H](N)C(=O)NC1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O	1408	10
1992672	predicted	4.50346245607027	3.22962212048454	inhibitor	molregno	1992672	C[C@H](NC(=O)C)c1ccc(OC2CN(C2)c3cc(cc(C)n3)C(F)(F)F)cc1	11072	2
1116385	actual	5.259	2.00043451177402	inhibitor	molregno	1116385	Oc1ccccc1N2CCN(CC2)C(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F	5753	4
552607	predicted	3.19026829908457	5.1381815570292	enhancer	molregno	552607	Cl.CN(C\C=C\C#CC(C)(C)C)Cc1cccc2c(csc12)C(F)(F)F	1717	6
1008366	actual	4.307	2.00043451177402	inhibitor	molregno	1008366	CN(C)c1ccc(cc1)C2N3CCCC3C(=O)N2c4ccc(F)cc4	6480	4
706964	predicted	4.35140697430366	2.64687843490208	inhibitor	molregno	706964	OC(COc1ccc(cc1)C#N)CN2CCN(CC2)c3ccc(F)cc3	4562	2
609003	predicted	4.60266692099886	4.04882975122009	inhibitor	molregno	609003	CN1CCC[C@@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23	2107	2
608992	predicted	4.6698114853335	3.84779624868548	inhibitor	molregno	608992	CN1CCC[C@@H]1Cc2c[nH]c3ccc(NS(=O)(=O)c4ccccc4F)cc23	2107	2
1502363	predicted	3.16312815077425	5.28829902216556	enhancer	molregno	1502363	CCN(CC)Cc1cn(nn1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	1388	5
715657	predicted	3.34260232561439	5.15335213994574	enhancer	molregno	715657	CO\N=C\1/CN(CC1\C(=N/O)\N)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O	4615	6
579207	predicted	3	5.20166565478513	enhancer	molregno	579207	[O-][N+](=O)c1oc(CN2CCN(CC2)c3ccc(cc3F)N4C[C@H](CNC=O)OC4=O)cc1	2542	6
1981603	predicted	4.4315	3.0209946378142	inhibitor	molregno	1981603	Cn1ncc(NC(=O)c2nc(sc2N)c3cncc(c3)C#N)c1N4CC[C@@H](N)[C@H](F)CC4	10933	2
1402994	predicted	4.55225	4.20819448008444	inhibitor	molregno	1402994	CCCc1c(ncn1Cc2ccccc2OC)c3ccccc3.OC(=O)C(F)(F)F	8688	5
724648	actual	5.52	2.00043451177402	inhibitor	molregno	724648	CC(=O)NCCc1c(C)n(Cc2ccccc2)c3ccccc13	3161	3
1086074	predicted	4.33425	4.20026270690734	inhibitor	molregno	1086074	Cc1cccc(CNC(=O)CN2C(=O)CCCc3ccccc23)c1	7071	2
1014916	predicted	4.33425	4.37941785082446	both	molregno	1014916	Cc1ccccc1CNC(=O)CN2C(=O)CCCc3ccccc23	7071	3
837035	predicted	3.00076262484268	5.50019554007722	enhancer	molregno	837035	COc1cccc(c1)C(=O)Nc2c3CCCc3nc4CCCCc24	6689	2
939527	predicted	4.33425	3.90092677051749	inhibitor	molregno	939527	CCC(=O)N1C(Cc2ccccc12)C(=O)NCc3ccccc3C	2010	3
879147	predicted	5.02427130251087	3.13997558387976	inhibitor	molregno	879147	CCN(CC)c1ccc2C(=C(C(=O)Oc2c1)c3ccc(N)cc3)C	5450	22
1357612	predicted	3	5.09966658583632	enhancer	molregno	1357612	COC1Cc2sc(cc2C3(CCN(Cc4ccccc4)CC3)O1)C#N	4428	2
648860	predicted	3	5.35689060196887	enhancer	molregno	648860	CO[C@H]1Cc2sc(cc2C3(CCN(Cc4ccccc4)CC3)O1)C#N	4428	2
812659	actual	3	5.10473535052001	enhancer	molregno	812659	Cc1cccc(c1)C(=O)N2CCN(Cc3ccc4OCOc4c3)CC2	5328	7
757792	predicted	3.0275431522463	5.38795326268704	enhancer	molregno	757792	Cc1ccc(CCNC(=O)C[S+]([O-])Cc2nc(oc2C)c3cccs3)cc1	6272	6
360003	predicted	4.32207694698796	2.67063085847764	inhibitor	molregno	360003	C[C@H](NC(=O)[C@H]1COC(=O)[C@H](Cc2ccc(O)cc2)N1)c3ccccc3	2761	2
997504	actual	5.051	2.00043451177402	inhibitor	molregno	997504	Cc1ccc(O)c(NC(=O)C2CCCN2C(=O)OCc3ccccc3)c1	6662	4
105536	predicted	3.03188089235637	4.99045272627719	enhancer	molregno	105536	COc1cc(CC2(O)N3CCN=C3c4ccccc24)cc(OC)c1OC	1471	3
919081	actual	3	5.01737409606942	enhancer	molregno	919081	CCCCNC(=O)c1ccc2c(c1)N(CC)C(=O)c3ccccc3S2(=O)=O	4842	6
930187	actual	3	6.38021124171161	enhancer	molregno	930187	CCOc1ccc(OCC)c(NC(=O)CC2Oc3ccccc3NC2=O)c1	6795	6
2082695	predicted	4.65131714551854	2.97529630671961	inhibitor	molregno	2082695	CCCCOC1Oc2ccccc2C(=O)/C/1=C\Nc3cccc(c3)S(=O)(=O)N	11540	4
1248682	predicted	4.94263549199422	2.92897220484867	inhibitor	drug	MEQUITAZINE	C(N1c2ccccc2Sc3ccccc13)C45CCN(CC4)CC5	416	4
434394	predicted	3.07013934709897	5.44848220822994	enhancer	molregno	434394	Cc1ccc(C[n+]2c(C)c(CCO)sc2c3ccc4OCOc4c3)c(N)n1	3218	2
2052217	predicted	4.44584248082842	2.916264712364	inhibitor	molregno	2052217	Cl.Cl.Cl.CN(C)CCn1c2ccc(N)cc2c3c(C)c4ccccc4nc13	3735	6
512933	predicted	4.4045	2.37291326394387	inhibitor	molregno	512933	I.CN(C)CCn1c2ccccc2c3nc4cc(C)c(C)cc4nc13	3735	2
1731884	predicted	4.44953323896405	2.81011163503121	inhibitor	molregno	1731884	Cc1ccc2nc(NCCCN)c3c4ccccc4n(C)c3c2c1	9615	7
1820954	predicted	4.44911989406097	3.00896240904878	inhibitor	molregno	1820954	CN(C)c1cccc(c1)N(C)C(=N)Nc2cccc3ccccc23	9869	8
371202	predicted	4.34166022795299	4.35960555579174	inhibitor	molregno	371202	CN(C)CCCNc1c2ccccc2nc3c4ccccc4[nH]c13	2830	8
596355	predicted	4.44683201953293	3.30708101974283	inhibitor	molregno	596355	CN(C)CCCNc1nc2ccccc2c3[nH]c4ccccc4c13	2830	11
1353765	predicted	4.37785602492206	2.40527307340261	inhibitor	molregno	1353765	Cn1c2ccccc2c(NCCCCN)c3c4ccccc4nc13	8594	5
1731852	predicted	4.47732217908719	3.29941902861375	inhibitor	molregno	1731852	NCCCCCNc1nc2ccccc2c3[nH]c4ccccc4c13	9617	8
1521326	predicted	3.11349266317692	5.05135391003471	enhancer	molregno	1521326	COC(C)(C)c1cncc(c1)c2ccc3c(CCc4nnc(C)n34)c2	9125	6
893965	actual	3	8.99995656838041	enhancer	molregno	893965	CC(N1CCn2c(C1)nc3cc(NC(=O)C)ccc23)c4ccccc4	5603	8
1533369	predicted	3.21003653047981	5.17569919971264	enhancer	molregno	1533369	CC(C(=O)NC1CCCC1)n2c(nc3ccccc23)c4ccncc4	9189	2
982720	actual	5.018	2.00043451177402	inhibitor	molregno	982720	CC(NC(=O)c1cccc(c1)N(C)C)c2ccc(cc2)n3ccnc3	6813	6
2094072	predicted	4.4128646631799	3.36830990451397	inhibitor	molregno	2094072	C(Oc1cnccc1c2cnn(c2)c3ccccc3)C4CCNCC4	11661	3
1697981	actual	5.675	2.00043451177402	inhibitor	molregno	1697981	CN(C)c1ccc(\C=N\NC(=O)CCc2c[nH]c3ccccc23)cc1	5481	10
1924531	predicted	3	5.41646990713657	enhancer	molregno	1924531	CCN(CC)C(=O)c1cnn(c2cccc3ncccc23)c1C4CC4	10728	2
1682345	predicted	4.36948652763341	2.86458527997069	inhibitor	molregno	1682345	CCN(CC)c1ccc(\C=N\NC(=O)c2c[nH]c3ccccc23)cc1	5715	19
1687651	predicted	4.35971747458482	3.78351980975283	inhibitor	molregno	1687651	CCN(CC)c1ccc(\C=N\NC(=O)c2cc3ccccc3[nH]2)cc1	6877	8
1615673	predicted	4.74977747202761	2.25141708518113	inhibitor	molregno	1615673	COc1ccc(cn1)C2=Cc3c(C)nc(N)cc3N(C4CCCC4)C2=O	9484	3
896337	predicted	3.03262563015485	5.07510490419734	enhancer	molregno	896337	Cc1ccc2nc(NC3=NC4=C(C(=O)CCC4)C5(CCCC5)N3)oc2c1	5224	2
1425557	predicted	3	5.23633587845588	enhancer	molregno	1425557	C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)c2nc(c[nH]2)c3ccccc3	8764	3
1986639	predicted	3	5.07838906852116	enhancer	molregno	1986639	CCn1cc(cn1)c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c4cccnc4c2	10953	2
749760	predicted	3.03676854918066	5.07091752907887	enhancer	molregno	749760	O=C1CCCC2=C1C3(CCCCC3)NC(=N2)Nc4oc5ccccc5n4	5224	12
868019	actual	5.329	2.00043451177402	inhibitor	molregno	868019	CC(=O)NCCC(=O)Nc1sc2CCCCc2c1c3nc4ccccc4[nH]3	487	16
330095	predicted	3.76625	5.08472846282304	enhancer	molregno	330095	C[C@@H]1CCCN1CCc2oc3ccc(Nc4ccc(cn4)[N+](=O)[O-])cc3c2	2552	2
330049	predicted	3.76625	5.08472846282304	enhancer	molregno	330049	C[C@@H]1CCCN1CCc2oc3ccc(Nc4ncccc4[N+](=O)[O-])cc3c2	2552	2
965877	actual	3	5.34748739690298	enhancer	molregno	965877	CCC(C)N1C(=O)c2ccccc2N=C1SCC(=O)NC(=O)c3cccn3C	6383	10
970373	predicted	3.12090309308028	6.31985438584447	enhancer	molregno	970373	CCc1cc2c(C)ccc(C)c2nc1SCC(=O)Nc3c(C)nc(O)nc3O	5750	5
2052625	predicted	3.06547924812642	5.15830026571811	enhancer	molregno	2052625	O=C1CS\C(=N/N=C2CCCCCCC2)\N1CN3C(=O)c4ccccc4C3=O	11360	6
1997018	predicted	5.40805599984927	2.88625918576206	inhibitor	molregno	1997018	CN(C)S(=O)(=O)NCc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3	11208	2
1308267	predicted	3.10089615984205	5.37654073714239	enhancer	molregno	1308267	CS(=O)(=O)O.[O-][N+](=O)c1cccc2nc3ccccc3c(NCCC[N+]4([O-])CCOCC4)c12	8124	57
911599	actual	3	5.10473535052001	enhancer	molregno	911599	CCCNC(=O)NC(=O)CN1C(=O)NC(C)(C1=O)c2ccc3ccccc3c2	1603	5
1342160	predicted	4.58535084154074	3.01815176338012	inhibitor	molregno	1342160	C[C@@H]1CC[C@H](CC1)Oc2nc(N)c3C(=O)C=CN(Cc4ccc(s4)C(=O)O)c3n2	8516	2
811381	actual	7.457	2.00043451177402	inhibitor	molregno	811381	COc1ccc(CNc2ncc(c3cccc(c3)[N+](=O)[O-])n2C)c(OC)c1OC.OC(=O)C(=O)O	5600	10
1104113	actual	3	5.30756086282294	enhancer	molregno	1104113	COc1ccc(NC(=O)CCNC(=O)N2CC(=O)Nc3ccccc23)c(OC)c1	7281	4
1987591	predicted	4.65430630535954	2.99795781096936	inhibitor	molregno	1987591	CSC1CN(C1)C(=O)c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23	11150	2
269037	predicted	3.05484959999419	6.43593056196483	enhancer	molregno	269037	COC12[C@@H]3N[C@@H]3CN1c4c(O)c(C)c(\N=C/5\C=CC(=N)N=C5)c(O)c4[C@@H]2COC(=O)N	548	2
127172	predicted	3.37834878322739	5.0024256244253	enhancer	molregno	127172	COC(=O)C1=C(CSc2nnnn2C)CO[C@H]3N1C(=O)[C@]3(NC(=O)Cc4ccc(O)cc4)OC	1798	2
1988656	predicted	3.8005	5.23708882873178	enhancer	molregno	1988656	COC1CN(C1)c2ncnn3c(C)nc(c4cnn(C)c4c5ccc(C)cn5)c23	10996	2
312420	predicted	4.6465	2.5323495474362	inhibitor	molregno	312420	Nc1nc(nc2nc(nn12)c3occc3)N4CCN(CCc5ccccc5)CC4	2430	3
1964595	predicted	4.81799153621219	4.38769399709603	inhibitor	molregno	1964595	COc1ccc(Nc2nc3ccc(cn3c2c4nc(C)nc(N)n4)C(C)(C)O)cn1	10828	3
66590	predicted	3.21697383443598	5.02703624925034	enhancer	molregno	66590	NC1=NC2=C(N3C(CN2)CN(C3=N)c4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1	356	2
686530	predicted	4.96946245607028	3.2137002969923	inhibitor	molregno	686530	CCCCCOc1ccc(\C=C/c2cccc(O)c2C(=O)O)cc1	4493	2
289916	actual	6.106	2.00043451177402	inhibitor	drug	DIFFRACTAIC ACID	COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C	1808	25
775705	actual	5.725	2.00043451177402	inhibitor	molregno	775705	CN(C)c1ccc(CN(C2CCS(=O)(=O)C2)C(=O)c3ccccc3Br)cc1	5418	6
246018	predicted	4.32635511343845	3.52237151350653	inhibitor	molregno	246018	C[S+]([O-])c1cccc(CNCC2CCN(CC2)C(=O)c3ccc(Cl)c(Cl)c3)n1	1511	2
2014502	predicted	3.0706782469111	5.48693899684953	enhancer	molregno	2014502	COc1cc(C)n(C[C@@H]2CC[C@H](CC2)NC(=O)c3cc(ccc3Cl)C(F)(F)F)n1	11289	2
367181	predicted	5.09860823784851	3.93454493285249	inhibitor	molregno	367181	CCN(CC)Cc1ccc(cc1)C(c2ccccc2Cl)n3cncn3	2818	2
2085063	predicted	3.29469672615049	5.36953310176223	enhancer	molregno	2085063	CC(C)CC1CN(C(=O)C1)c2ccc(NC(=O)c3ncccc3N)cc2Cl	11559	2
813612	actual	5.194	2.00043451177402	inhibitor	molregno	813612	Cn1nc(c2ccc(Cl)cc2)c3cc(sc13)C(=O)NCCCN4CCCC4	5150	25
555311	predicted	4.63341026640342	2.76773486586586	inhibitor	molregno	555311	Fc1ccc(NC(=O)Nc2cccc(OCCCN3CCOCC3)c2)c(F)c1	3142	2
916900	actual	3	5.03476210625921	enhancer	molregno	916900	Cc1ccccc1CN2CCN(Cc3ccccc3C(F)(F)F)CC2.OC(=O)C(=O)O	5522	16
1530355	predicted	3.06821770352998	5.55911838017257	enhancer	molregno	1530355	COc1ccc(CNc2ccc(c(O[C@H]3CCN(C)C3)c2)C(F)(F)F)cc1	9153	2
1530356	predicted	3	5.51736975136123	enhancer	molregno	1530356	COc1cccc(CNc2ccc(c(O[C@H]3CCN(C)C3)c2)C(F)(F)F)c1	9153	2
228362	predicted	3.05290739610867	5.46551381569947	enhancer	molregno	228362	FC(F)(F)Oc1ccccc1COCC(N2CCNCC2)c3ccccc3	357	2
2036387	predicted	3.31337578624889	5.00655200112933	enhancer	molregno	2036387	CN(C)[C@H]1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(OC(F)(F)F)cc3)n2	11242	3
2036362	predicted	3.31337578624889	5.00655200112933	enhancer	molregno	2036362	CN(C)[C@@H]1CC[C@@H]([C@H](C1)C#N)n2cc(C(=O)N)c(Nc3ccc(OC(F)(F)F)cc3)n2	11242	3
1202226	predicted	3	5.25374669012895	enhancer	molregno	1202226	Fc1ccc(cc1)c2occ(CNC34C[C@@H]5C[C@@H](C[C@@H](C5)C3)C4)n2	7683	2
737066	predicted	4.357	2.83884319696262	inhibitor	molregno	737066	COc1ccc(C(=O)N2CCCC(C2)Nc3ccc(F)cc3)c(OC)c1	5725	2
775476	actual	5.716	2.00043451177402	inhibitor	molregno	775476	COc1ccc(OC)c(c1)C(=O)N2CCCC(C2)Nc3ccc(F)cc3	5725	3
894797	actual	5.706	2.00043451177402	inhibitor	molregno	894797	COc1cc(OC)cc(c1)C(=O)N2CCCC(C2)Nc3ccc(F)cc3	5725	3
1220380	predicted	3	5.06939228811668	enhancer	molregno	1220380	Cc1cccc(NC(=O)C2CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c1C	4784	2
935432	predicted	3.02322778722878	5.77026805814489	enhancer	molregno	935432	CCN=C(S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc3cccnc3	5807	8
626051	predicted	3.0866411100437	5.07913896898861	enhancer	molregno	626051	CCSC[C@@H]1C[C@](O)(C[C@@H](O1)c2ccc(F)cc2)c3ccccc3	4362	61
725980	actual	3	5	enhancer	molregno	725980	[Cl-].CN1\C(=C/C(=O)C[n+]2cccc(C)c2)\C(C)(C)c3ccccc13	4840	9
1705818	predicted	3.00305049937071	5.09119695022633	enhancer	molregno	1705818	Cl.Cl.Cc1cccc(Cn2c(CN3CCCC3)nc4ccccc24)c1	4552	2
1705605	predicted	3.00305049937071	5.09119695022633	enhancer	molregno	1705605	Cl.Cl.Cc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1	4552	2
630535	predicted	4.4034225650837	2.90811579749324	inhibitor	molregno	630535	NCCC[n+]1ccc(cc1)c2cc[n+](Cc3ccccc3)cc2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F	4385	4
1785298	predicted	4.47125	3.68205305823053	inhibitor	molregno	1785298	CC(C)(C)c1ccc(CN2C3=NCCN3c4ccccc24)cc1	6802	5
529196	predicted	4.6308842608035	3.03555211095621	inhibitor	molregno	529196	CC(C)(C)CN1C(=NC(C1=O)(c2ccccc2)c3ccccc3)N.OC=O	3929	3
536218	predicted	4.46607597170834	2.99413184254702	inhibitor	molregno	536218	CCC(C)CN1C(=NC(C1=O)(c2ccccc2)c3ccccc3)N.OC=O	3929	3
541404	predicted	4.46607597170834	2.99413184254702	inhibitor	molregno	541404	CCC(CC)N1C(=NC(C1=O)(c2ccccc2)c3ccccc3)N.OC=O	3965	3
814326	actual	5.685	2.00043451177402	inhibitor	molregno	814326	Cc1ccc(NC2N(C3CCCCC3)C(=O)c4cccnc24)cc1	6859	7
1574965	predicted	4.68671764974206	3.61787102582259	inhibitor	molregno	1574965	Cc1ccc2[nH]c(nc2c1)c3ccc(OCCN4CCOCC4)cc3	8471	2
825864	predicted	4.8845	3.47495582351208	inhibitor	molregno	825864	CCOc1ccc(NC(=O)N2CC3CCCN3c4ccccc24)cc1	6178	7
707053	predicted	4.35765926481707	4.30334720223303	inhibitor	molregno	707053	NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccncc4)c1	652	5
707054	predicted	4.35765926481707	3.90023715474165	inhibitor	molregno	707054	NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4cccnc4)c1	652	5
690521	predicted	4.38106852963414	3.82218184414644	inhibitor	molregno	690521	NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1	652	3
761249	predicted	5.754	2.00043451177402	inhibitor	molregno	761249	COc1ccc(NCc2ccc(OC)c(Cn3ccnc3)c2)c(OC)c1	6397	11
186500	predicted	4.51472736104663	2.32777686382339	inhibitor	molregno	186500	OCCN1CCN(CC(=O)N2c3ccccc3Oc4ccccc24)CC1	1601	3
1115562	actual	3	5.45425837176016	enhancer	molregno	1115562	Cc1cccc(OCC(=O)N2CCN(Cc3ccc(cc3)[N+](=O)[O-])CC2)c1.OC(=O)C(=O)O	7241	5
2051705	predicted	4.50605541034184	3.53626726915194	inhibitor	molregno	2051705	COc1ccc2nn(nc2c1)c3ccc(OCCCC(C)(C)C(=O)O)cc3	11351	4
835417	actual	3	8.99995656838041	enhancer	molregno	835417	Cc1ccc(cc1)N2CC(CC2=O)C(=O)NCCc3ccc(cc3)S(=O)(=O)N	6206	4
1101042	predicted	3.00071496079001	5.90260353614818	enhancer	molregno	1101042	Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(=O)N3CCC(CC3)C(=O)N	7342	2
2075594	predicted	3	7.16492801489228	enhancer	molregno	2075594	CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NC4(CCCCC4)C(=O)N	11478	2
820825	predicted	3	5.99560082945639	enhancer	molregno	820825	NC(=O)c1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)Cc3ccccc3)cc1	4784	2
372857	predicted	4.3685314883952	3.6561859724871	inhibitor	molregno	372857	Cc1ccccc1N2CCN(CCC(=O)c3cc(O)c(O)c(c3)[N+](=O)[O-])CC2	774	2
894537	actual	3	5.06963592814139	enhancer	molregno	894537	CN(c1ccc(OCC(=O)NCC=C)cc1)S(=O)(=O)c2ccc(NC(=O)C)cc2	6502	2
797655	actual	3	5.78837041556533	enhancer	molregno	797655	CCOc1ccc(cc1)N(CC(=O)NCc2cccs2)S(=O)(=O)c3c(C)onc3C	4809	5
769674	predicted	3.0597688388466	5.86531147850819	enhancer	molregno	769674	CCCCN1CC2(C=CC(=O)C(C1)(C2CC(=O)c3ccccc3)[N+](=O)[O-])[N+](=O)[O-]	6323	10
123371	predicted	3.13643540705996	5.09313270651291	enhancer	molregno	123371	CN1CCC/C/1=N\CCSc2cn(Cc3occc3)c4ccccc24	177	2
597705	predicted	4.3338470744493	4.24053465105243	inhibitor	molregno	597705	O=C(NCCN1CCCCC1)N2c3ccccc3Sc4ccccc24	4247	3
1096827	predicted	3	5.02571798992585	enhancer	molregno	1096827	CC(C)N1CCc2sc(NC(=O)C)c(c2CC1)c3nc4ccccc4s3	8589	4
426416	predicted	5.13525	3.34328685354598	inhibitor	molregno	426416	CN1[C@@H]2CC[C@H]1CC(C2)Nc3cccc(n3)c4cnc5ccccn45	3314	2
1820199	predicted	4.4298	2.00043451177402	inhibitor	molregno	1820199	C[C@H]1CN(CCN1C(=O)Cc2ccccc2)c3ncnc4[nH]cc(C)c34	9856	2
1092147	actual	5.383	2.00043451177402	inhibitor	molregno	1092147	Cc1ccc(NC2CCCN(C2)C(=O)c3cc4ncccn4n3)cc1C	5706	4
1113377	actual	3	5.32735893438633	enhancer	molregno	1113377	Cc1ccccc1Cn2nc(C)c(NC(=O)\C=C\c3cnn(C)c3)c2C	7224	6
1081447	predicted	4.33841387220284	3.40313093474038	inhibitor	molregno	1081447	CC(C)NC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C4CCCC4)C1=N	129	2
1098981	actual	5.214	2.00043451177402	inhibitor	molregno	1098981	COc1ccc(cc1)N2CCN(CC2)C(=O)CCn3nnc4ccccc34	7313	2
2001904	predicted	3.03367464347437	5.60259117842785	enhancer	molregno	2001904	COCC(O)Cn1cc(nc1CCc2nc3cccc(C)n3n2)c4cccs4	11223	2
630876	predicted	3.30453879219093	5.28244819794894	enhancer	molregno	630876	[Cl-].CN(C)C(=O)Nc1cccc2[n+](C)c(cn12)c3ccc(OC(=O)N(C)C)cc3	4402	2
962570	actual	5.157	2.00043451177402	inhibitor	molregno	962570	CSCC[C@H](NC(=O)N1CCn2c1nc3ccccc23)C(=O)NCc4occc4	6650	7
1833651	predicted	3.2556952962928	5.47237447539119	enhancer	molregno	1833651	Nc1nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(c(n1)C3CC3)c4nc5ccccc5s4	8483	2
1966214	predicted	3.9865	5.56894086814292	enhancer	molregno	1966214	OC[C@H]1C[C@@H](Nc2nc(NC3CC3)ncc2c4nc5ccccc5s4)[C@H](O)[C@@H]1O	8483	2
360804	predicted	4.57408616244152	2.32777686382339	inhibitor	molregno	360804	CN(C)c1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c3cccc4nsnc34)c1	2767	3
1500031	predicted	3	5.08558490011046	enhancer	molregno	1500031	CCOC(=O)c1csc(NC(=O)CSc2nc(C)c(C)n2Nc3ccc(C)cc3)n1	9028	61
2014307	predicted	3	5.13491837517161	enhancer	molregno	2014307	CC(=O)NC1CCC(CC1)NC(=O)c2cc(c3ccncc3)n4ncnc(N)c24	11282	3
2022350	predicted	3.16158414502689	5.20131205647853	enhancer	molregno	2022350	Nc1ncc(cn1)c2ccc(cn2)C3(CCC3)c4noc(n4)N5CCC(O)CC5	11022	2
1998154	predicted	3.3906146066377	5.12579626788035	enhancer	molregno	1998154	CS(=O)(=O)N1CCC[C@@H](C1)Nc2nc(ncc2c3cnc4[nH]ccc4n3)N5CC(C5)C#N	11276	3
710353	predicted	3	4.98069145350107	enhancer	molregno	710353	CC(=O)N1CCN(Cc2cc(Nc3nc(C)cn4c(cnc34)c5cn[nH]c5)sn2)CC1	4586	3
293959	predicted	4.63715739610867	2.89420244901692	inhibitor	molregno	293959	CN(C)CC\C=C\1/c2ccccc2COc3ccc(C)cc13.OC(=O)\C=C\C(=O)O	2222	4
560711	predicted	3.0617114303457	5.03525751661851	enhancer	molregno	560711	COc1cc2CC(C)(C)N=C(Cc3ccccc3)c2cc1OC	3883	2
550163	predicted	3	5.07205728705359	enhancer	molregno	550163	Cl.C(CSC1c2ccccc2Oc3ccccc13)CN4CCOCC4	400	3
1967529	predicted	5.00016661129816	3.49866862744725	inhibitor	molregno	1967529	Br.Oc1ccc(cc1)c2ccc(cc2)C3(O)CN4CCCCC4CO3	10855	2
271607	predicted	3.12354621690911	4.98575398605912	enhancer	molregno	271607	COc1ccc(cc1OC2CCCC2)c3ccc(C(=O)N)c(C)c3	610	2
519758	predicted	3.2585613491308	5.05055650082759	enhancer	molregno	519758	CC1=CCCC(C)(C)C1\C=C\C(=O)\C=C\c2cccc(c2)[N+](=O)[O-]	3754	4
831236	actual	3	4.98262590393058	enhancer	molregno	831236	CC1CC(C)CN(C1)C(=O)COC(=O)c2cc3ccccc3cc2O	5200	8
633673	predicted	4.33885013392567	3.03336537089282	inhibitor	molregno	633673	Oc1ccc2C[C@H]3N(CC4CC4)CCO[C@]35CCC(=O)[C@@H]6Oc1c2[C@H]56	280	3
967062	predicted	3.04997883529028	5.95072422200449	enhancer	molregno	967062	CCOC(=O)C1CN(c2cc(ccc2O1)S(=O)(=O)CC)S(=O)(=O)c3ccc(OC)cc3	6239	7
1369127	predicted	4.60725	2.55323327993918	inhibitor	molregno	1369127	COc1ccc2\C(=C\CCN(C)C)\c3ccccc3CSc2c1	8661	2
438628	predicted	3	5.14601127794116	enhancer	molregno	438628	CN(C)CCCn1c(Cc2ccc(Br)cc2)nc3ccc(C)cc13	3191	2
1974523	predicted	3.17154227704508	5.45658380374423	enhancer	molregno	1974523	COc1cc(ccc1Nc2ncc(Br)c(OC)n2)C(=O)N3CC(C3)N4CCOCC4	10939	2
774097	actual	3	5.0871501757189	enhancer	molregno	774097	Cl.COc1cc(CNCc2ccccc2)c(Br)cc1OC3CCCC3	6712	13
187183	predicted	3	5.56102042817698	enhancer	molregno	187183	CCN(CCCOC)c1cc(C)nc2c(nn(C)c12)c3ccc(Cl)cc3Cl	452	2
912867	actual	5.637	2.00043451177402	inhibitor	molregno	912867	CN(C)c1ccc(NC(=O)CN2CCN(CC2)S(=O)(=O)c3cc(Cl)ccc3Cl)cc1	6121	16
1025033	actual	3	5.14017870316504	enhancer	molregno	1025033	COc1ccc(cc1)N2CCN(CC2)C(=O)NCc3ccc(OC)c(Cl)c3	6924	4
54851	predicted	4.56835978429427	3.75072552703819	inhibitor	molregno	54851	Cc1cc(OCc2ccc(CN3CCCCC3)cc2)ccc1Cl.OC(=O)C(=O)O	837	2
520880	predicted	3	5.2447390335147	enhancer	molregno	520880	C[C@H](Oc1cccc(C2CCNCC2)c1C)c3cccc(Cl)c3	3698	2
520948	predicted	3	5.2447390335147	enhancer	molregno	520948	C[C@@H](Oc1cccc(C2CCNCC2)c1C)c3cccc(Cl)c3	3698	2
532926	predicted	3.09207167520631	5.27227656446555	enhancer	molregno	532926	Cc1ccc(CC(C)(C)NCC(O)c2cccc(c2)C(F)(F)F)cc1.OC(=O)\C=C\C(=O)O	3928	3
530719	predicted	3.03164480409373	5.1694637009246	enhancer	molregno	530719	Cl.CC(Cc1ccc(C)cc1C)NCC(O)c2cccc(c2)C(F)(F)F	3928	2
1050772	predicted	4.31276368504402	3.20587797885779	inhibitor	molregno	1050772	C[C@]12CC[C@H]3[C@@H](C\C(=N\O)\c4cc(O)c(OCC(F)(F)F)cc34)[C@@H]1CC[C@@H]2O	406	13
962660	predicted	3	5.07637155363848	enhancer	molregno	962660	CCN(CC)CCCNC(=O)CSc1nc(cc(n1)C(F)(F)F)c2ccc(F)cc2	7013	5
932324	predicted	3.05290739610867	5.03471502701253	enhancer	molregno	932324	FC(F)(F)c1cc(CCN2[C@@H](CC3CCCCC3)CN=C2S)cc(c1)C(F)(F)F	4875	14
117013	predicted	3	5.07302464749159	enhancer	molregno	117013	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCC4(CCN(C)C4)C3	1159	8
521642	predicted	4.7135738600704	2.88057563198855	inhibitor	molregno	521642	CCOC(=O)c1cc(CNc2ccc(F)cc2C)nc(c1)N3CCOCC3	3567	2
1199860	predicted	4.36334232079352	2.50403995016251	inhibitor	molregno	1199860	Cc1cc(NCCCN2CCCC2)n3nc(cc3n1)c4cccc(F)c4	5577	3
674831	predicted	3.00285984316004	6.1517007563724	enhancer	drug	DIPHEMANIL METHYLSULFATE	COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c3ccccc3)CC1	6952	3
164652	predicted	3	5.27641012642399	enhancer	molregno	164652	C(NC1CN2CCC1CC2)c3ccc(cc3)c4ccccc4	1020	2
859582	predicted	3.01782254233333	5.50391438215113	enhancer	molregno	859582	C1CNC[C@@]2(C1)CCN(C2)c3cccc(c3)c4ccccc4	5400	11
211438	predicted	3	4.98611470207374	enhancer	molregno	211438	C1CCN(C1)C2C3CCC(C=C3)C2c4c[nH]c5ccccc45	1878	5
1680661	predicted	4.42728019576932	3.92741084267988	inhibitor	molregno	1680661	CC(C)C1C(NC(C/C/1=N\O)c2ccccc2)c3ccccc3	4284	8
991682	predicted	4.30465387146309	2.79226832325836	inhibitor	molregno	991682	CC(CC(=O)N1CCN(CC1)c2ccccc2)c3ccccc3	7202	2
1082261	predicted	4.29715739610867	2.91912204855293	inhibitor	molregno	1082261	O=C1CCCCC1(CCc2ccncc2)CCc3ccncc3	7270	5
763658	predicted	4.346	2.59309030593484	inhibitor	molregno	763658	Cc1cccc(C)c1NC(=O)C(N2CCOCC2)c3ccccc3	6789	3
774680	predicted	4.28800066962833	2.67435160062908	inhibitor	molregno	774680	CC(=O)c1ccc(cc1)N2CCN(CC(O)c3ccccc3)CC2	5769	3
856143	actual	5.261	2.00043451177402	inhibitor	molregno	856143	COc1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(C)cc3	5830	2
1246391	predicted	4.66025	3.09972825262774	inhibitor	molregno	1246391	CN1CCCC(C)(C1)C(=O)Nc2cccc(Oc3ccccc3)c2	7859	3
1522888	predicted	3.02506661388182	5.00406633873807	enhancer	molregno	1522888	CN1CCCC(C1)O\N=C\c2ccccc2OCc3ccccc3	9105	2
1114627	predicted	4.69575	2.84086087792528	inhibitor	molregno	1114627	COc1ccc(cc1)N2CCN(CC2)C(=O)CCc3ccccc3	7202	5
985116	predicted	4.60130301246103	2.92701170483467	inhibitor	molregno	985116	CC1CN(CC(=O)Nc2ccccc2Sc3ccccc3)CC(C)O1	4977	9
468054	predicted	3	5.10862494200981	enhancer	molregno	468054	CCN(CC)CCCOC(=O)N1c2ccccc2Sc3ccccc13	3605	19
963679	actual	5.105	2.00043451177402	inhibitor	molregno	963679	COc1cccc(OC)c1C(=O)Nc2ccc(cc2)N3CCCCC3	5937	4
743572	actual	4.901	2.00043451177402	inhibitor	molregno	743572	COc1ccc(CC(=O)Nc2ccccc2N3CCCC3)cc1OC	6845	4
306636	predicted	4.62428357275927	3.49207021560821	inhibitor	molregno	306636	CC1CN(C(C)CN1CC(=O)O)c2ccccc2Sc3ccc(O)cc3	2391	2
834605	actual	5.218	2.00043451177402	inhibitor	molregno	834605	COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(SC)cc3OC	4456	3
1515703	predicted	4.30594557074188	2.73645981101861	inhibitor	molregno	1515703	O=C(CS(=O)(=O)\C=C\c1ccccc1)N2CCCN(Cc3ccsc3)CC2	9054	3
862649	actual	4.883	2.00043451177402	inhibitor	molregno	862649	COC(=O)C(CC(=O)Nc1cc(C)ccc1C)Nc2ccccc2OC	6795	2
888684	actual	6.405	2.00043451177402	inhibitor	molregno	888684	COc1cc(NC(=O)CN2C(C)Cc3ccccc23)cc(OC)c1OC	6779	5
911814	predicted	4.49588724155966	2.34625565448343	inhibitor	molregno	911814	COc1cc(C)ccc1OCC(=O)Nc2ccccc2N3CCOCC3	6556	3
832921	predicted	4.70885010734164	2.98657339903805	inhibitor	molregno	832921	CCOc1ccc(CNc2ccc(N3CCOCC3)c(c2)C(=O)O)cc1	5384	6
832921	predicted	4.70885010734164	2.98657339903805	inhibitor	molregno	832921	CCOc1ccc(CNc2ccc(N3CCOCC3)c(c2)C(=O)O)cc1	5384	6
1091022	actual	5.828	2.00043451177402	inhibitor	molregno	1091022	CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cn2)cc1	7319	2
1680865	predicted	3.044394898743	5.47010906261867	enhancer	molregno	1680865	CCOC(=O)N1CCC(CC1)\N=C\2/C(=O)C(=C2c3ccc(C)c(C)c3)O	7038	5
936697	actual	3	5.32735893438633	enhancer	molregno	936697	Cc1ccc(C)c(c1)S(=O)(=O)N2CCN(Cc3cc4OCOc4cc3O)CC2	6144	7
2095422	predicted	5.06235193375039	2.90672823995264	inhibitor	molregno	2095422	CC(C)OC(=O)c1c2CCCCc2sc1\N=C\3/SC(CC(=O)O)C(=O)N3CC=C	11674	3
796174	actual	3	5.05217801166507	enhancer	molregno	796174	CN(C)C(=O)COc1ccc(cc1)S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2	6765	4
992120	actual	5.083	2.00043451177402	inhibitor	molregno	992120	COc1ccc(cc1)N2CCN(Cc3nc4ccccc4n3C)CC2	159	9
2035773	predicted	3.14921077491333	5.46723410213304	enhancer	molregno	2035773	CCCc1cccc2C3=CC(NCC(=O)N3CCc12)n4cnc(C)c4	11258	3
1970511	predicted	4.42217908347562	2.87497347090988	inhibitor	molregno	1970511	CCN(CC)c1ccc2N=C(NC(=O)c2c1)c3ccccc3N(C)C	10872	5
447937	predicted	4.87867131178485	2.56199396716586	inhibitor	molregno	447937	Cc1ccc(cc1C(=O)Nc2ccc(N)nc2)C(=O)NC3CCCCC3	3603	3
1502429	predicted	4.44894756908352	3.27915677995278	inhibitor	molregno	1502429	COc1ccc(cc1)N2CCN(CCOc3ccc4nc[nH]c4c3)CC2	9042	3
1502428	predicted	4.44894756908352	3.27915677995278	inhibitor	molregno	1502428	COc1cccc(c1)N2CCN(CCOc3ccc4nc[nH]c4c3)CC2	9042	3
1502427	predicted	4.44894756908352	3.27915677995278	inhibitor	molregno	1502427	COc1ccccc1N2CCN(CCOc3ccc4nc[nH]c4c3)CC2	9042	3
973505	actual	3	6.50965047954658	enhancer	molregno	973505	CCOc1ccc(cc1)C2C(=C(N)N(N(C)C)C3=C2C(=O)CCC3)C#N	5693	3
822474	actual	6.099	2.00043451177402	inhibitor	molregno	822474	NC(=O)NC(=O)C(Nc1ccc(cc1)N2CCCCC2)c3ccccc3	5698	15
1992772	predicted	4.67425	2.66474046762073	inhibitor	molregno	1992772	COC(=O)N[C@@H](C)c1ccc(OC2CN(C2)c3ncc(cn3)C4CC4)cc1	11072	2
1178601	predicted	4.338	3.0706942031927	inhibitor	molregno	1178601	NC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(cc2)[C@H]3COc4ncnc(N)c4O3	7672	2
70422	predicted	3.08558840334751	5.41263596364892	enhancer	molregno	70422	CC(=O)NCC(=O)N1C(CSC1(C)C)C(=O)N\C=C/c2c[nH]c3ccccc23	2260	2
2001024	predicted	3.06629419928488	5.07652916541861	enhancer	molregno	2001024	CN1CCN(CC1)C(=O)c2sc(nc2C)N3CCc4c(C3)ccc(O)c4C=O	11129	2
2052617	predicted	3.07762003527316	6.09130139033756	enhancer	molregno	2052617	CCCCCC\C(=N\N=C\1/SCC(=O)N1CN2C(=O)c3ccccc3C2=O)\C	11360	7
1825663	predicted	4.6295	2.73847428484898	inhibitor	molregno	1825663	COC(=O)[C@@]1(Cc2ccccc2)[C@@H]3[C@H]([C@H]4CN(C)C(=NC)N14)C(=O)N(C)C3=O.OC(=O)C(F)(F)F	2096	2
856103	actual	5.525	2.00043451177402	inhibitor	molregno	856103	CC1CCCCC1NC(=O)c2ccc(cc2)S(=O)(=O)NNC(=O)c3ccncc3	6803	6
971774	actual	3	5.82557590031178	enhancer	molregno	971774	COc1cc(NC(=O)CN2CCN(CC2)c3ccccc3O)c(C)cc1[N+](=O)[O-]	5510	12
1345806	predicted	3.79001496720156	5.09975787972036	enhancer	molregno	1345806	Cl.CNC1CCCC(C1)c2c[nH]c3ccc(NC(=N)c4cccs4)cc23	8532	14
1345805	predicted	3.78947085802481	5.09975787972036	enhancer	molregno	1345805	Cl.CN[C@H]1CCC[C@H](C1)c2c[nH]c3ccc(NC(=N)c4cccs4)cc23	8532	4
1345807	predicted	3.78947085802481	5.09975787972036	enhancer	molregno	1345807	Cl.CN[C@H]1CCC[C@@H](C1)c2c[nH]c3ccc(NC(=N)c4cccs4)cc23	8532	5
742205	predicted	3.0527255084975	5.77026805814489	enhancer	molregno	742205	CN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc3cccnc3	5807	3
106772	predicted	4.35479100976647	3.5596583158554	inhibitor	molregno	106772	CCN(CC)CCn1c(Cn2nc3ccccc3n2)nc4ccccc14	375	2
1361101	predicted	3.861	5.15566523519639	enhancer	molregno	1361101	O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ncc(C#N)s4	8621	3
1824594	predicted	4.32466640390659	2.37078383216692	inhibitor	molregno	1824594	COc1ccc(NC(=O)[C@H](C)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2)cc1	9935	11
1824593	predicted	4.35702708488388	2.37156577704589	inhibitor	molregno	1824593	COc1ccc(NC(=O)[C@@H](C)NC2=Nc3c(cnn3C4CCCC4)C(=O)N2)cc1	9935	14
333531	predicted	4.4203576274638	3.41505968825345	inhibitor	molregno	333531	COc1cc(Nc2ncccc2c3n[nH]c(n3)N(C)C4CCCO4)cc(OC)c1	2573	5
2034742	predicted	4.88745532420874	3.0553599180304	inhibitor	molregno	2034742	COC(=O)NCCNc1nc(cc2N=CN(C)C(=O)c12)c3ccc(nc3)C(C)(C)O	10923	2
728021	actual	3	5.86530142610254	enhancer	molregno	728021	CN1N(C(=O)C(=C1C)NC(=O)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3)c4ccccc4	4645	3
428817	predicted	3.0526235143743	6.21116062117359	enhancer	molregno	428817	C[C@@H](NC(=O)OCc1ccccc1)P(=O)(O)C[C@@H](Cc2ccccc2)C(=O)O	3284	2
236755	predicted	4.8065	3.07485426855342	inhibitor	molregno	236755	CCCCCOc1cc(\C=C\C(=O)O)c2cccc(CC)c2c1O	1567	3
913437	actual	3	5.82557590031178	enhancer	molregno	913437	CCOc1cccc(OCCOCCOc2ccccc2C(=O)C)c1	4965	3
1760401	predicted	4.48708433058128	2.82664580333135	inhibitor	molregno	1760401	C[C@H]1[C@@H]2CC[C@@](C)(O)C3C[C@H](OC(=O)c4cccs4)C(=C3[C@H]2OC1=O)C	458	2
589635	predicted	3.77418019051106	5.07510932685413	enhancer	molregno	589635	CCOc1ccccc1N2CCN(Cc3cc(Br)cc(OC)c3O)CC2	4156	9
282307	predicted	3.14881454088207	5.92410449638046	enhancer	molregno	282307	CCC(COC)Oc1nc(C)nc2c1ncn2c3ccc(cc3Br)C(C)C	1085	2
64901	predicted	3.12858231613037	6.65316726432679	enhancer	molregno	64901	Brc1ccc(OCCCCCCCN2CCN(C2=O)c3ccncn3)cc1	2125	2
87900	predicted	4.77950033481416	3.61686639762501	inhibitor	molregno	87900	CN(C(=O)CNCCN1C(=O)CC2(CCCC2)CC1=O)c3cc(Cl)ccc3Cl	1267	3
1203699	predicted	4.48194919998839	3.83964629621022	inhibitor	molregno	1203699	CN(C)C(=O)N1CCC(CC1)NC(c2ccc(Cl)cc2)c3cccnc3	6715	2
355537	predicted	3.02645369805434	5.29470230040713	enhancer	molregno	355537	CO\N=C(\C(CN1CCN(CC1)c2ccccn2)OC)/c3ccc(Cl)cc3	2725	3
355568	predicted	3.02645369805434	5.29470230040713	enhancer	molregno	355568	CO\N=C(/C(CN1CCN(CC1)c2ccccn2)OC)\c3ccc(Cl)cc3	2725	3
1273377	predicted	3.19684797677964	5.96266104839551	enhancer	molregno	1273377	COc1ccc(\C=C\c2c(Cl)nc(N)nc2N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)cc1OC	8021	3
1071269	predicted	3.14064797377189	5.01141728859014	enhancer	molregno	1071269	CCN(CC)CCCC(c1ccc(F)cc1)c2ccc(F)cc2	7156	2
1426744	predicted	3.00973914087028	6.12759173100031	enhancer	molregno	1426744	CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc3ccccc3C(F)(F)F	8778	3
66404	predicted	4.5182200806187	2.48436936220802	inhibitor	molregno	66404	FC(F)(F)c1cccc(c1)N2CCN(CCCN3C(=O)C4CCCN4C3=O)CC2	715	6
65074	predicted	4.5695518730595	2.30946598889962	inhibitor	molregno	65074	FC(F)(F)c1cccc(c1)N2CCN(CCN3C(=O)C4CCCCN4C3=O)CC2	715	6
2033111	predicted	4.49125	2.20285379258832	inhibitor	molregno	2033111	C[C@@H](NS(=O)(=O)C)c1ccc(CN2CCO[C@H](C2)c3ccc(F)cc3)cc1	10900	2
746913	predicted	5.928	2.00043451177402	inhibitor	molregno	746913	CN(C)c1ccc(NC(=O)CN2CCN(CC2)c3ccccc3F)cc1	2405	14
960254	predicted	4.92269771816539	3.11193014489556	inhibitor	molregno	960254	Cc1nc(CCNC(=O)CC2N(Cc3ccccc3F)CCNC2=O)sc1C	4959	5
186470	predicted	3.73958732173719	7.74164700345385	enhancer	molregno	186470	CN(C)CC1=NC(C)(c2ccccc2)c3ccccc3CN1C	1608	2
194370	predicted	3.03960309257043	5.29360858354677	enhancer	molregno	194370	CN1CCN=C1NCCCC(c2ccccc2)c3ccccc3	529	2
194652	predicted	3	5.31341913686839	enhancer	molregno	194652	CN1CCCN=C1NCCC(c2ccccc2)c3ccccc3	516	2
902567	actual	3	8.99995656838041	enhancer	molregno	902567	CN1CCN(CC(O)Cn2c3ccccc3c4ccccc24)CC1.OC(=O)C(=O)O	6600	11
902567	actual	3	8.99995656838041	enhancer	molregno	902567	CN1CCN(CC(O)Cn2c3ccccc3c4ccccc24)CC1.OC(=O)C(=O)O	6600	11
971433	actual	6.656	2.00043451177402	inhibitor	molregno	971433	Cl.CCN(CC)CC(=O)Nc1ccc2CCc3ccccc3Nc2c1	5998	17
971433	actual	6.656	2.00043451177402	inhibitor	molregno	971433	Cl.CCN(CC)CC(=O)Nc1ccc2CCc3ccccc3Nc2c1	5998	17
1085520	predicted	6.104	2.00043451177402	inhibitor	molregno	1085520	CC(=O)N1CCN(CC1)c2ccc(NCc3cccc(C)c3)cc2	4819	5
915528	predicted	3.07148433187677	6.28099018081592	enhancer	molregno	915528	Cc1ccc(CNCC(=O)Nc2ccc(cc2)N3CCOCC3)cc1.OC(=O)C(=O)O	5482	8
909373	actual	5.414	2.00043451177402	inhibitor	molregno	909373	Cl.COc1ccccc1C(=O)NCCN2CCN(CC2)c3ccccc3	6959	7
909373	actual	5.414	2.00043451177402	inhibitor	molregno	909373	Cl.COc1ccccc1C(=O)NCCN2CCN(CC2)c3ccccc3	6959	7
1006327	predicted	4.30022977788467	2.99804304361549	inhibitor	molregno	1006327	Cl.COc1cccc(c1)C(=O)NCCN2CCN(CC2)c3ccccc3	6917	5
1006327	predicted	4.30022977788467	2.99804304361549	inhibitor	molregno	1006327	Cl.COc1cccc(c1)C(=O)NCCN2CCN(CC2)c3ccccc3	6917	5
1279714	predicted	4.28875	3.88513579283653	inhibitor	molregno	1279714	CC1=CC(=O)NN=C1c2ccc(OC3CCN(CC3)C4CCC4)cc2	8039	2
934893	actual	5.202	2.00043451177402	inhibitor	molregno	934893	COc1cccc(NC(=O)N2CCN(C(C)C2)c3cccc(C)c3)c1	1015	8
838310	predicted	4.999175	3.49693925450491	inhibitor	molregno	838310	COc1cccc(NC(=O)N2CCN(CC2)c3cccc(C)c3C)c1	555	12
1086647	actual	5.523	2.00043451177402	inhibitor	molregno	1086647	COc1ccc(cc1)N2CCN(CC(=O)Nc3ccc(C)cc3)CC2	2406	3
307686	predicted	4.33817195685885	2.29966905857778	inhibitor	molregno	307686	COc1ccc(cc1)N2CCN(CC(=O)Nc3cccc(C)c3)CC2	2406	2
307742	predicted	4.44995866127179	2.39856524211715	inhibitor	molregno	307742	COc1cccc(c1)N2CCN(CC(=O)Nc3cccc(C)c3)CC2	2406	2
307732	predicted	4.33817195685885	2.29966905857778	inhibitor	molregno	307732	COc1ccccc1N2CCN(CC(=O)Nc3cccc(C)c3)CC2	2405	2
940128	predicted	4.62811893981093	2.5514188625068	inhibitor	molregno	940128	COc1cccc(NC(=O)CCN2CCN(CC2)c3ccccc3)c1	811	5
932239	actual	5.705	2.00043451177402	inhibitor	molregno	932239	COc1cccc(c1)N2CCN(CC(=O)NCc3ccccc3)CC2	2406	3
1030927	predicted	4.41971529365335	3.28974888946125	inhibitor	molregno	1030927	COc1ccc(cc1)N2CCN(CC(=O)NCc3ccccc3)CC2	2406	4
1279623	predicted	4.28875	3.39386622262126	inhibitor	molregno	1279623	O=C1NN=C(C=C1)c2ccc(OC3CCN(CC3)C4CCCC4)cc2	8039	2
690788	predicted	5.36720369805433	3.82643778819158	inhibitor	molregno	690788	COc1cc(cc(OC)c1OC)C2CC(=NN2)c3ccc(cc3)N(C)C	4507	2
1025901	actual	3	5.34748739690298	enhancer	molregno	1025901	CCOc1ccc(cc1)N2CC(CC2=O)C(=O)NCc3ccc(C)n3C	5592	6
1093358	actual	6.133	2.00043451177402	inhibitor	molregno	1093358	CC(=O)Nc1ccc(NC2CCCCC2NS(=O)(=O)c3ccccc3)cc1	7330	2
1085558	actual	5.622	2.00043451177402	inhibitor	molregno	1085558	CN(CC(=O)Nc1ccccc1N2CCCC2)S(=O)(=O)c3ccc(C)cc3	6134	2
804183	actual	3	5.82557590031178	enhancer	molregno	804183	CCOc1cc(NC(=O)Nc2ccccc2)c(OCC)cc1NC(=O)CC	5775	4
763832	actual	5.093	2.00043451177402	inhibitor	molregno	763832	COc1ccc(cc1)N2CCN(CC2)C(=O)CCNS(=O)(=O)c3ccccc3	6503	8
352001	predicted	3.02058606719436	5.72489753307601	enhancer	molregno	352001	NCCCNc1ccccc1S(=O)(=O)Nc2ccc3CCCCc3c2C(=O)O	2712	3
1103017	actual	3	5.12240640009291	enhancer	molregno	1103017	COc1ccc(NC(=O)c2ccc(OC)c(c2)S(=O)(=O)N3CCCCC3C)cn1	7274	4
749328	actual	3	8.99995656838041	enhancer	molregno	749328	Cc1ccc(cc1)N(CC(O)CN2CCOCC2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-]	6979	5
165160	predicted	3.84472319452524	5.39233857056498	enhancer	molregno	165160	COc1ccc(cc1)S(=O)(=O)N(C)c2c(CN3CCOCC3)cccc2C(=O)NO	2144	5
989742	actual	3	5.12240640009291	enhancer	molregno	989742	COc1ccc(CN=C(S)N2CCN(Cc3ccccc3)CC2)cc1	5415	11
1966617	predicted	3.05286111959653	5.06009729646798	enhancer	molregno	1966617	CN(C)Cc1cn(cc1C)c2ccnc(Nc3cc(C)cc(C)c3)n2	10847	2
498402	predicted	4.36847791265656	3.04510834649141	inhibitor	molregno	498402	O=C1N(CCCN2CCN(CC2)c3ncccn3)CCc4ccccc14	3565	3
1274141	predicted	3.013800401777	5.37071948296745	enhancer	molregno	1274141	CC(C)Oc1cccc(NC(=O)c2cncc(n2)N3C[C@H]4CNC[C@H]4C3)c1	8004	3
850952	actual	3	8.99995656838041	enhancer	molregno	850952	CN(Cc1cnccn1)C(=O)CC2N(Cc3ccc(C)cc3)CCNC2=O	5740	5
1113682	actual	5.863	2.00043451177402	inhibitor	molregno	1113682	C[C@H](NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(=O)N2CCN(CC2)c3ccccn3	7293	3
523489	predicted	3.30696462025247	5.10688852620553	enhancer	molregno	523489	COc1ccc(cc1OCCN2CCOCC2)c3nc4N(C)C(=O)N(C)C(=O)c4[nH]3	3268	2
1351374	predicted	4.91475	3.85250789772681	inhibitor	molregno	1351374	Cc1cc(ccc1Nc2nc(N3CCOCC3)c4nc[nH]c4n2)N5CCOCC5	4442	3
1955976	predicted	3.11880927771128	5.48678818353161	enhancer	molregno	1955976	Cc1cc(Nc2ncc(c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)n4cccn4)cc(C)n1	8483	2
693924	predicted	3.19684797677964	5.14324713956515	enhancer	drug	LEVOMEFOLIC ACID	CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNC3=C1C(=O)N=C(N)N3	356	2
1738190	predicted	3.11258201953293	5.14324713956515	enhancer	molregno	1738190	NC1=NC(=O)C2=C(NCC(CCNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2)N1	356	2
183149	predicted	3	6.65926899777966	enhancer	molregno	183149	CNC[C@H]1C2CCC(C2)[C@@H]1c3ccc4cc(OC)ccc4c3	2109	4
493234	predicted	4.34095307572601	3.08564302861455	inhibitor	molregno	493234	Oc1ccc(cc1)N(CCC2CCCCC2)c3ccc(O)cc3	3392	2
496398	predicted	3.07444006658973	5.06022481263156	enhancer	molregno	496398	CC1=CCCC(C)(C)C1CCC(=O)\C=C\c2ccc(cc2)[N+](=O)[O-]	3766	2
496397	predicted	3.07444006658973	5.06022481263156	enhancer	molregno	496397	CC1=CCCC(C)(C)C1CCC(=O)\C=C\c2cccc(c2)[N+](=O)[O-]	3766	2
496396	predicted	3.07444006658973	5.06022481263156	enhancer	molregno	496396	CC1=CCCC(C)(C)C1CCC(=O)\C=C\c2ccccc2[N+](=O)[O-]	3766	2
669234	predicted	3.09911948240395	5.11143123521802	enhancer	molregno	669234	Cc1ccsc1C(=COCCN2CCC[C@H](C2)C(=O)O)c3sccc3C	9221	2
1005472	actual	3	8.99995656838041	enhancer	molregno	1005472	CC1CC(C)CN(C1)C(=O)c2oc(CS(=O)(=O)c3ccccc3C)cc2	6625	5
886927	actual	3	5.65854134728041	enhancer	molregno	886927	COc1ccc(OC)c(NC(=O)c2oc3CC(C)(C)CC(O)c3c2C)c1	5793	9
26220	predicted	4.34846140888026	3.05874366797153	inhibitor	molregno	26220	COc1ccc(cc1)S(=O)(=O)N(Cc2ccc(cc2)C(C)C)[C@H](C)C(=O)O	1780	2
835721	actual	5.794	2.00043451177402	inhibitor	molregno	835721	CCN(CC)c1ccc(NC(=O)CNCc2ccccc2Cl)c(C)c1.OC(=O)C(=O)O	5812	15
1974484	predicted	4.3015	2.94877047038116	inhibitor	molregno	1974484	CNc1nc(Nc2ccc(cc2OC)C(=O)N3CC(C)CC(C)C3)ncc1Cl	4187	2
1143065	predicted	4.40653491229497	3.44931993914588	inhibitor	molregno	1143065	CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc2cn(cn2)C(C)(C)CO	7466	7
1588164	predicted	3.21013664250168	5.278621094467	enhancer	molregno	1588164	CC1CCCN1C2CCN(C2)c3ccc(NC(=O)C4CC4)c(c3)C(F)(F)F	9375	2
81106	predicted	3.2016956300094	5.19313858558913	enhancer	molregno	81106	COC1[C@@H](Cn2cncn2)[C@H](COc3ccc(OC(F)(F)F)cc3)CCC1(C)C	1347	2
2040692	predicted	4.87263579870289	2.74513142964643	inhibitor	molregno	2040692	CC(C)n1nc(cc1C2CCN(CC2)C3COC3)c4cnc(N)c(c4)C(F)(F)F	11291	2
2025504	predicted	4.34571988247154	2.50015428599221	inhibitor	molregno	2025504	CC(C)[C@H](CO)NCc1nc(ccc1F)N2CCc3ccccc3C2	11228	2
1199323	predicted	4.41675	2.22685133115048	inhibitor	molregno	1199323	CN(C)CC(C)(C)CNc1cc(C)nc2cc(nn12)c3cccc(F)c3	7702	3
1198520	predicted	4.42398625805754	2.50403995016251	inhibitor	molregno	1198520	CCN(CC)CCCNc1cc(C)nc2cc(nn12)c3cccc(F)c3	5577	3
2000157	predicted	4.73945549708373	3.32056620409005	inhibitor	molregno	2000157	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3nc(ncc3F)N(C)C)cc1	11031	2
568177	predicted	3.33788299258247	5.50710787767765	enhancer	molregno	568177	CN1CCN(CC1(C)C2=NC(=C(O)C(=O)N2C)C(=O)NCc3ccc(F)cc3)S(=O)(=O)C	3207	4
101146	predicted	3.04487201941876	5.54749620240344	enhancer	molregno	101146	CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(=NO1)c2ccc(cc2F)C(=N)N)C(=O)O	586	3
306188	predicted	3.06166808333535	5.22281232833231	enhancer	molregno	306188	CCCN(CCC)c1cc(C)nc2c(c(C)nn12)c3ncc(I)cc3C	2393	2
914637	actual	3	5	enhancer	molregno	914637	NCCCC[C@@H]1NC(=O)c2cc(cc(I)c2SC[C@H](NC(=O)CNC1=O)C(=O)NCC(=O)N)[N+](=O)[O-]	5741	6
1306821	predicted	4.66501608747391	3.25927657711444	inhibitor	molregno	1306821	Cl.CN(C)CCC\N=C(\c1ccccc1)/c2c(C)cccc2C	6980	5
1829914	predicted	4.40980489214713	3.63523180325066	inhibitor	molregno	1829914	CN(C)CCCNC1c2ccccc2CCc3ccccc13	726	2
544602	predicted	4.41048964444552	3.15245954502849	inhibitor	molregno	544602	Cl.Cl.CC(CN1CCOCC1)c2cccc(c2)C(N)c3ccccc3	1486	2
487673	predicted	4.7379	3.04096490240378	inhibitor	molregno	487673	CN(C)C1=C(Cc2cc(C)cc(C)c2)C3=C(CCCC3)NC1=O	942	2
429202	predicted	4.59786016323721	3.29310563011793	inhibitor	molregno	429202	CCCCCCCCc1ccc(cc1)C(=O)Nc2cccnc2	3290	2
675960	predicted	4.70016661129816	3.02576962004182	inhibitor	molregno	675960	Cc1c(C)c2OC(C)(CNCc3cccnc3)CCc2c(C)c1O.OC(=O)C(=O)O	1726	2
756887	actual	5.402	2.00043451177402	inhibitor	molregno	756887	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3ccoc3C)cc1	5706	10
1206657	predicted	4.9565	3.26540819718162	inhibitor	molregno	1206657	COc1ccc(OCC(CO)N2CCN(CC2)c3ccccc3)cc1	7813	2
971583	predicted	6.076	2.00043451177402	inhibitor	molregno	971583	CCN(CC)c1ccc(NC(=O)c2c(OC)cccc2OC)c(C)c1	6350	9
933612	actual	5.577	2.00043451177402	inhibitor	molregno	933612	CCN(CC)c1ccc(CN(C2CCS(=O)(=O)C2)C(=O)c3cccs3)cc1	6438	6
244824	predicted	4.37709853548194	2.52237573923994	inhibitor	molregno	244824	OC(=O)CN1[C@@H](CC=C)CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	858	3
814630	actual	3	5.06963592814139	enhancer	molregno	814630	CCc1ccccc1N2CCN(CC2)S(=O)(=O)c3cc(OC)ccc3OC	5206	11
495152	predicted	3	5.40760082541546	enhancer	molregno	495152	CCN(CC)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c2ccc(OC)cc2	3383	3
646014	predicted	3.20143369300393	5.24202166024052	enhancer	molregno	646014	Cc1nc(NC(=O)C(CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C)sc1C	4411	2
3512	predicted	4.30175462633057	3.71184585872942	inhibitor	molregno	3512	[I-].Cn1cc(C2=NCC3(CC4CCC(C3)[N+]4(C)C)O2)c5ccccc15	1948	3
1005898	predicted	3.01163690051301	5.02813996510481	enhancer	molregno	1005898	CN1C(CC2Cn3c(nc4cc(C)c(C)cc34)C12)C(=O)NCC5CC5	6849	3
1179967	predicted	4.3355	2.68124402331559	inhibitor	molregno	1179967	CCOC(=O)c1ccc(CCN2CCN(CC2)c3ccc(C)nn3)cc1	7670	2
1946028	predicted	3.01122488115812	5.43767451241939	enhancer	molregno	1946028	COC[C@H](C)Oc1cc(cc(c1)C(=O)Nc2ccn(C)n2)C#CCN(C)C	10744	2
1361500	predicted	4.49525009515059	3.06596849404138	inhibitor	molregno	1361500	CC(=O)c1ccc(cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C	8625	10
949006	actual	5.404	2.00043451177402	inhibitor	molregno	949006	NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(CC2)c3ccccc3O)cc1	5197	3
25301	predicted	4.41503474839214	3.52684724300188	inhibitor	molregno	25301	CC(C)CCN1C(=O)N(CC(C)C)c2[nH]c(nc2C1=O)c3ccc(cc3)S(=O)(=O)O	463	4
1025882	actual	3	5.82557590031178	enhancer	molregno	1025882	[O-][N+](=O)c1cc2OCOc2cc1C(N3CCN(CC3)C=O)C(=O)NC4CCCCC4	5591	7
884636	predicted	4.4315	3.27095221062074	inhibitor	molregno	884636	COc1ccc(cc1)N(CC(=O)N2CCCCCC2)S(=O)(=O)c3c(C)nc(O)nc3O	6592	2
276142	predicted	4.37161417378036	2.65806303509403	inhibitor	molregno	276142	CC(C)(C)c1ccc(C\N=C(/S)\NCc2ccc(NC(=N)S)cc2)cc1	901	4
2008290	predicted	4.50614393726402	3.16035156474856	inhibitor	molregno	2008290	CN1CCCC1CCN2CCSc3cc(ccc23)\N=C(/N)\c4cccs4	10961	4
2008298	predicted	4.50614393726402	2.64306858373862	inhibitor	molregno	2008298	N\C(=N\c1ccc2N(CCCN3CCCC3)CCSc2c1)\c4cccs4	10961	4
900945	actual	3	5.01737409606942	enhancer	molregno	900945	Cc1ccc(cc1)C(=O)NNc2cc(nc(n2)N3CCCC3)N4CCCC4	4909	18
577384	predicted	3	5.14108125599774	enhancer	molregno	577384	CCN(CC)C(=O)c1c(N2CCN(C)CC2)c3cccnc3n4ccnc14	4031	2
701121	predicted	3.13866689254311	5.32918302686123	enhancer	molregno	701121	CCN1CCN(Cc2cn(nn2)c3cc(C)nc4ccc(OC)cc34)CC1	4540	11
549109	predicted	4.63191808333535	2.89067884511641	inhibitor	molregno	549109	Cl.Cl.OC1CCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc23)CC1	2510	3
549115	predicted	4.63191808333535	4.26808060709816	inhibitor	molregno	549115	Cl.Cl.OC1CCCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc23)C1	2510	3
1998123	predicted	4.973	2.74550357152822	inhibitor	molregno	1998123	CC(C)CS(=O)(=O)N1CC[C@@H](O)[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3	11233	3
1427185	predicted	3.21490722323356	5.55789260812108	enhancer	molregno	1427185	Cc1nc(N)nc(N[C@@H]2C[C@@H]([C@@H](O)[C@H]2O)C(C)(C)O)c1c3nc4c(C)nccc4s3	8483	2
1548870	predicted	3.13570250959824	5.21718699740451	enhancer	molregno	1548870	CC(C)(CNc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c4ccccc4	67	4
22767	predicted	3.25851606011499	5.1159213595594	enhancer	molregno	22767	CC1=CC=C(NS(=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NC[C@@H]3CNC(=NC3)N	904	2
22767	predicted	3.25851606011499	5.1159213595594	enhancer	molregno	22767	CC1=CC=C(NS(=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NC[C@@H]3CNC(=NC3)N	904	2
2089012	predicted	5.69475	2.26509099773326	inhibitor	molregno	2089012	CC(C)C1=Cc2ccc(C)c3CCCC(C)(C)C(C1=O)c23	11602	3
2089013	predicted	4.4575	3.60641292680598	inhibitor	molregno	2089013	CC(C)C1=Cc2ccc(C)c3CCCC(C)(C)[C@@](O)(C1=O)c23	11603	3
2089011	predicted	4.45189433596343	3.74915917788823	inhibitor	molregno	2089011	CC(C)c1cc2ccc(C)c3CCCC(C)(C)Oc(c1O)c23	11601	3
177200	predicted	4.32646968632009	2.57816859108106	inhibitor	molregno	177200	OC(=O)CCCCCCc1csc(CCCc2ccccc2)c1	274	2
176616	predicted	4.32646968632009	3.16342462631746	inhibitor	molregno	176616	OC(=O)CCCCCCc1ccc(CCCc2ccccc2)s1	321	2
177694	predicted	4.32646968632009	2.57816859108106	inhibitor	molregno	177694	OC(=O)CCCCCCc1ccsc1CCCc2ccccc2	274	2
177802	predicted	4.32646968632009	2.57816859108106	inhibitor	molregno	177802	OC(=O)CCCCCCc1cc(CCCc2ccccc2)cs1	274	3
177689	predicted	4.32646968632009	2.57816859108106	inhibitor	molregno	177689	OC(=O)CCCCCCc1sccc1CCCc2ccccc2	274	2
449208	predicted	4.37423542009946	4.41014980089544	inhibitor	drug	SARCOSTOLIDE F	CC(C)[C@H]1CC(=O)\C(=C\C\C=C(\C)/CC(=O)CC2=C[C@H]1OC2=O)\C	3622	2
1174670	predicted	4.3769960261429	3.26232984466301	inhibitor	molregno	1174670	COc1cc(CC[C@@H](O)C[C@@H](O)CCc2ccc(O)cc2)ccc1O	3328	2
503788	predicted	4.42902822250531	3.26232984466301	inhibitor	molregno	503788	COc1cc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)cc2)ccc1O	3328	2
801634	actual	3	5.15806815492241	enhancer	molregno	801634	CCOC(=O)c1c(NC(=O)C)sc2c(OCC(O)CNC(C)(C)C)c(Br)ccc12	7199	15
65967	predicted	3.18753063169585	5.34427913483583	enhancer	molregno	65967	CCN(c1ccc(cc1Br)C(C)C)c2nc(C)cc(n2)N3CCOCC3	975	2
1988231	predicted	3.24267518340382	5.78577547730562	enhancer	molregno	1988231	COc1cc(cc(SC)c1C(=O)N[C@@H]2COCC[C@H]2NC(C)C3CC3)C(F)(F)F	11017	2
1988241	predicted	3.352028419888	5.10790035987403	enhancer	molregno	1988241	COc1cc(cc(SC)c1C(=O)N[C@H]2COCC[C@@H]2NC3CCCC3)C(F)(F)F	11017	2
1988211	predicted	3.352028419888	5.10790035987403	enhancer	molregno	1988211	COc1cc(cc(SC)c1C(=O)N[C@@H]2COCC[C@H]2NC3CCCC3)C(F)(F)F	11017	2
2009499	predicted	4.28945517928948	4.10771857120586	inhibitor	molregno	2009499	Cc1onc(C2CCC(F)CN2)c1COc3ccc(cn3)C(=O)NC(C)(C)CO	10981	2
441361	predicted	4.60489434422072	2.94363982580994	inhibitor	molregno	441361	CCCCCCCCNc1ccccc1c2ccccc2	3226	2
584927	actual	5.865	2.00043451177402	inhibitor	molregno	584927	[I-].CC(C)CC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C	4143	24
584927	actual	5.865	2.00043451177402	inhibitor	molregno	584927	[I-].CC(C)CC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C	4143	24
1009556	actual	3	5.01737409606942	enhancer	molregno	1009556	Cl.CCCCCCCN1C(=N)N(CC(O)c2occc2)c3ccccc13	5904	12
1009556	actual	3	5.01737409606942	enhancer	molregno	1009556	Cl.CCCCCCCN1C(=N)N(CC(O)c2occc2)c3ccccc13	5904	12
1104315	actual	5.115	2.00043451177402	inhibitor	molregno	1104315	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3c(C)onc3C)cc1	5706	3
2035020	predicted	4.33425	2.69906200257744	inhibitor	molregno	2035020	CC1N(C2CCN(CC2)C3CCCC3)C(=O)c4c1cccc4C(=O)N	11103	2
1983065	predicted	4.9245	2.76669660920791	inhibitor	molregno	1983065	Cc1nn(C2CCCCC2)c3sc(cc13)C(=O)NC4CCC(CC4)C(=O)O	10945	3
1086546	actual	3	5.41017446508905	enhancer	molregno	1086546	CC(C)CN=C(S)N(CCCO)Cc1cc2cc3OCCOc3cc2nc1O	6767	4
1032826	actual	3	5.15806815492241	enhancer	molregno	1032826	CCN(C1CCCCC1)S(=O)(=O)c2ccc(cc2)S(=O)(=O)NCc3ccncc3	5666	17
912436	predicted	4.87899876128281	2.92282565151334	inhibitor	molregno	912436	CCC(=O)NC(C)C(N1CCN(CC1)c2ccccc2)c3cccs3	5854	4
2044997	predicted	3.70225	5.10233889576825	enhancer	molregno	2044997	Cc1ccc(nc1)N2CCc3ncnc(NCC4CCCCC4)c3C2	11330	3
1109135	actual	5.365	2.00043451177402	inhibitor	molregno	1109135	CSCC[C@H](NC(=O)N1CCn2c1nc3ccccc23)C(=O)N4CCCCC4	6650	2
1279997	predicted	4.41065881558242	2.81847149185748	inhibitor	molregno	1279997	CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Nc3cccnc3C)c2C	8044	2
2076410	predicted	3	5.0211476179903	enhancer	molregno	2076410	COC(=O)C1CCc2[nH]c(nc2C1)C3=C(N[C@@H]4CC[C@H](N)CC4)C=CNC3=O	11468	5
1161530	predicted	3	5.1083949771664	enhancer	molregno	1161530	Nc1nc(NC2CCCCC2)cc(n1)c3cc(ccc3O)N4C[C@H](O)[C@@H](O)C4	7555	6
608114	predicted	3.1248494123577	5.06932184902542	enhancer	molregno	608114	CC(CNC1=NCNc2c1ncn2C3O[C@H](CO)[C@@H](O)[C@@]3(C)O)c4ccccc4	364	2
827524	actual	3	5.01737409606942	enhancer	molregno	827524	COc1cccc(CN2CCNC(=O)C2CC(=O)NCCn3cccn3)c1OC	4959	5
1216114	predicted	4.33125	2.62972325820952	inhibitor	molregno	1216114	COc1ccccc1N2CCN(CC2)C(=O)C3CCN(CC3)S(=O)(=O)c4c[nH]cn4	6058	2
736010	actual	4.775	2.00043451177402	inhibitor	molregno	736010	COc1cccc(c1)N2CCN(CC2)C(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4	4645	9
1378888	predicted	4.54334033725665	3.41451275633628	inhibitor	drug	GLISOXEPIDE	Cc1onc(c1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NN3CCCCCC3	6788	2
29162	predicted	3.04487201941876	5.54749620240344	enhancer	molregno	29162	CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)O	586	3
100993	predicted	3.04487201941876	5.54749620240344	enhancer	molregno	100993	CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)O	586	3
191867	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	191867	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCNC(=O)c1ccc(cc1)C(=N)N)C(=O)O	178	3
191294	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	191294	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)Cc1ccc(cc1)C(=N)N)C(=O)O	178	3
937492	actual	3	5.57540779655652	enhancer	molregno	937492	CCCCN1C(=O)NC(=O)C(=C1N)N(CCC(C)C)C(=O)COC(=O)c2ccc(s2)[N+](=O)[O-]	5383	11
1998126	predicted	4.973	3.37626428195681	inhibitor	molregno	1998126	CC(C)(C)NS(=O)(=O)N1CCC[C@@H](C1)Nc2ncccc2c3cnc4[nH]ccc4n3	11233	3
1385737	predicted	3.13995779219938	5.29180037920539	enhancer	molregno	1385737	CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23)C#CC4(N)CCCCC4	97	4
75475	predicted	3.19631647370975	5.59480591591013	enhancer	molregno	75475	CO[C@]12C3NC3CN1C4=C(C2COC(=O)N)C(=O)C(=C(C)C4=O)NC(CCN=C(N)N)C(=O)O	587	2
1150382	predicted	3.60729942560062	5.24528611521867	enhancer	molregno	1150382	CC(C)(C)NC(=O)Nc1ccc(NC(=S)NCc2nc(cnc2N)C3CC3)cc1	7508	3
56182	predicted	3.05866272420758	5.22179263130203	enhancer	molregno	56182	C\C(=C/c1ccc(OCC(O)CO)c(O)c1)\C(=O)N[C@@H]2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O	720	2
1594814	predicted	4.31705669740678	2.89144833212667	inhibitor	molregno	1594814	CC(C)(C(=O)OC1(C)C2CC3CC(CC1C3)C2)c4cccnc4	1254	3
1618779	predicted	4.39718369300393	2.89007064838522	inhibitor	molregno	1618779	CCCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O	9485	2
1618764	predicted	4.39718369300393	3.6887149338365	inhibitor	molregno	1618764	CCCCCCc1cc2ccccc2n1C(=O)CC(C)CC(=O)O	9485	2
610937	predicted	3.05867236810318	5.51569357573039	enhancer	molregno	610937	CCCNC(=O)c1cc(cc(c1)C(F)(F)F)N2CCC(CC2)N3CCCC3	4283	2
1037550	actual	3	5.17609125905568	enhancer	molregno	1037550	CC(C)(C)CN1CCNC[C@H]1Cc2cccc3ccccc23	6706	5
569770	predicted	3.64067464347437	5.10353133900242	enhancer	molregno	569770	C(CN1CCCC1)C#Cc2ccc(CN3CCCCC3)cc2	3992	2
296468	predicted	5.4335	3.42634049347949	inhibitor	molregno	296468	CC(C)C1=C(C)C(=C(N(C)C)C(=O)N1)Cc2cc(C)cc(C)c2	942	3
904375	predicted	5.547	3.34140340790515	inhibitor	molregno	904375	CC12CC3(C)CC(C)(C1)CC(C3)(C2)C(=O)NCc4ccccn4	7068	3
1014391	actual	8.094	2.00043451177402	inhibitor	molregno	1014391	CC[C@H]1[C@H](C[C@@H]2CCN3[C@@H]2[C@@H]1CCCC3=O)Nc4ccccc4	1334	5
296464	predicted	4.48625205058244	3.164274685902	inhibitor	molregno	296464	CCN(C)C1=C(Cc2cc(C)cc(C)c2)C(=C(C)NC1=O)CC	942	3
296484	predicted	4.63843154882445	3.16484684467882	inhibitor	molregno	296484	CCCC1=C(C)NC(=O)C(=C1Cc2cc(C)cc(C)c2)N(C)C	942	3
967891	actual	3	5.03476210625921	enhancer	molregno	967891	CC(C)OCCCNC(=O)c1ccc2[nH]c3CCC(C)Cc3c2c1	6918	8
369673	predicted	3.02300066962833	4.98326911691993	enhancer	molregno	369673	C(COCCOCCNCc1ccccc1)NCc2ccccc2	2820	4
365230	predicted	3	5.02583170603823	enhancer	molregno	365230	CCOC(=O)Cc1c(C)n(C2CCN(C)CC2)c3ccc(OC)cc13	2794	3
1363917	predicted	3.05290739610867	5.63219812775641	enhancer	molregno	1363917	[Na+].C[C@@H]([O-])[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)[O-])\C=C\C[N+]34CCC(CC3)CC4	1210	4
77664	predicted	4.33056515829474	3.00709265120804	inhibitor	molregno	77664	CCC[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)O	858	3
1624492	predicted	3.00986765845191	5.18687608924517	enhancer	molregno	1624492	COCCOc1nc(C2CC2)c(s1)C(=O)N[C@@H]3C4CC5CC3C[C@@](O)(C5)C4	9510	3
716013	predicted	4.3535701670991	3.20382382118586	inhibitor	molregno	716013	OC(=O)CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NC2CCCC2	4623	2
1565713	predicted	4.59242075988208	3.36913065294693	inhibitor	molregno	1565713	CCC(CC)C(=O)N[C@@H](CCCNC(=O)\C=C\c1ccc(O)c(O)c1)C(=O)O	9234	2
1825325	predicted	4.95464506860068	3.16158632240544	inhibitor	molregno	1825325	[Br-].[Br-].C1CCNc2cc[n+](CCCCC[n+]3ccc(NCC1)cc3)cc2	9864	3
1081498	actual	5.174	2.00043451177402	inhibitor	molregno	1081498	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3cc(C)n(C)n3)cc1	5706	3
995374	actual	3	8.99995656838041	enhancer	molregno	995374	CCCC(=O)Nc1ccc2c(c1)nc3CN(CCn23)C4CCCCC4	5490	8
1267532	predicted	3.91375	5.77053672874503	enhancer	molregno	1267532	[I-].[I-].C[n+]1ccn(CCCOc2ccc(OCCCn3cc[n+](C)c3)cc2)c1	7963	3
1035962	actual	4.557	2.00043451177402	inhibitor	molregno	1035962	CC(C)c1ccc(NC2CCCN(C2)C(=O)C3=NN(C)C(=O)CC3)cc1	5706	4
1114697	actual	4.792	2.00043451177402	inhibitor	molregno	1114697	CN(C)c1ccc(CNS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N3CCCC3)cc1	7299	1
1215430	predicted	4.68570454545455	3.29886786009485	inhibitor	molregno	1215430	COc1cc(NC(=O)Nc2nc(cs2)C(N)C3CCCCC3)cc(OC)c1OC	7857	5
47709	predicted	3	5.52213179221375	enhancer	molregno	47709	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(cc1)C(=N)N)C(=O)O	178	7
1161528	predicted	3.79615688012263	5.55294270117648	enhancer	molregno	1161528	Nc1nc(NCCN2CCOCC2)cc(n1)c3cc(ccc3O)N4C[C@H](O)[C@@H](O)C4	7555	4
12448	predicted	3.2417199961984	6.08545157531361	enhancer	molregno	12448	NC1NC(=NC(=C1CCCCc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)N	21	2
100943	predicted	3.04487201941876	5.52213179221375	enhancer	molregno	100943	CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(=NO1)c2ccc(NC(=N)N)cc2)C(=O)O	586	3
291521	predicted	3.04487201941876	5.52213179221375	enhancer	molregno	291521	NC(=N)NCCCC1=NOC(CC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1	597	4
287803	predicted	3	5.52213179221375	enhancer	molregno	287803	NC(=N)NCCCCC1CC(=NO1)C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O	597	3
289077	predicted	3.04487201941876	5.52213179221375	enhancer	molregno	289077	NC(=N)NCCCCC1=NOC(C1)C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O	597	3
287817	predicted	3.04487201941876	5.52213179221375	enhancer	molregno	287817	NC(=N)NCCC1=NOC(CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)C1	597	4
287908	predicted	3	5.50801145322564	enhancer	molregno	287908	NC(=N)NCCC1CC(=NO1)CCC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O	597	4
127941	predicted	4.35166712404217	2.91648511376996	inhibitor	drug	RETINAL	C\C(=C/C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	3278	22
1003014	predicted	4.37149649365912	2.90436697065835	inhibitor	molregno	1003014	C\C(=C\C=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C	3278	20
427124	predicted	4.3236111818563	3.15289906938389	inhibitor	drug	ISO RHODOPSIN	C\C(=C\C=C\C(=C\C=O)\C)\C=C\C1=C(C)CCCC1(C)C	3278	3
704557	predicted	4.36650434257102	3.15289906938389	inhibitor	drug	RHODOPSIN	C\C(=C/C=O)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C	3278	3
2085121	predicted	4.50700386571303	3.21804253276169	inhibitor	molregno	2085121	CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CO)C(=O)CC[C@]23C)c1	8944	3
1407561	predicted	3	5.51656632290601	enhancer	molregno	1407561	Cc1cc2nc(c(CC3CCCCC3)n2c(C)c1Br)C(C)(C)C	8682	2
1143638	predicted	3	5.43177540486343	enhancer	molregno	1143638	CCCCCCCCN1CCc2c(C1)c3cc(Br)ccc3n2C	4199	2
271772	predicted	4.86627349738492	2.74539201611372	inhibitor	molregno	271772	CCc1n[nH]c(CC)c1CCCCCCOc2ccc(cc2Cl)[S+](C)[O-]	483	2
364295	predicted	3.09256714551855	5.05984252900497	enhancer	molregno	364295	N[C@@H]1C[C@H](N)CN(C1)c2nc(Nc3cccc(c3)C(F)(F)F)nc(n2)N4C[C@H](N)C[C@H](N)C4	2790	3
1143641	predicted	3	5.48005380563676	enhancer	molregno	1143641	CCCCCCCCN1CCc2c(C1)c3cc(I)ccc3n2C	4199	2
1622464	predicted	3.1627861655056	6.50601301745452	enhancer	molregno	1622464	CC(C)OP(=O)(OC(C)C)C1C(=C(N)Oc2c1cccc2C(C)(C)C)C#N	9498	3
994381	actual	3	5.41017446508905	enhancer	molregno	994381	CCC(CNc1cc(OC)cc2cccnc12)NC3CCCCC3	4890	34
413740	predicted	3	5.39929289747753	enhancer	molregno	413740	COc1cccc2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)N4CCNCC4)Cc12	3110	3
238229	predicted	3	5.25062142720365	enhancer	molregno	238229	CCCCN1CCC(CNC(=O)c2c(OC)[nH]c3ccccc23)CC1	2210	2
1204976	predicted	3.1321489952763	5.10155119272937	enhancer	molregno	1204976	COCCN1C(=C(C(N=C1NCC(C)C)c2ccccc2)C(=O)OC)C	7905	2
946051	actual	3	5.2498774732166	enhancer	molregno	946051	CC(C)(C)CN1CCNC(=O)C1CC(=O)N2CCOc3ccccc3C2	5473	9
1096632	actual	3	4.98262590393058	enhancer	molregno	1096632	O=C(Nc1cc(ccc1N2CCCCC2)S(=O)(=O)N3CCCCC3)C4CC4	6951	3
852852	actual	3	6.00479888288177	enhancer	molregno	852852	COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)C3CCOCC3)c1	5747	5
879645	actual	3	5.10473535052001	enhancer	molregno	879645	COc1cccc(CN2CCNC(=O)C2CC(=O)NC3CCCC3)c1OC	4959	5
1950337	predicted	4.43091640390659	2.83819089711141	inhibitor	molregno	1950337	CCCCCCCCc1onc(c1)C2=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)NC2=O	612	2
467961	predicted	3.10168195734285	5.16827467952086	enhancer	molregno	467961	CN(C)CCCN1C(=O)N(CCCN(C)C)C2=C(Nc3ccccc3S2)C1=O	3614	3
897689	predicted	3.0633980639789	8.45781501489708	enhancer	molregno	897689	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2nc(C)cs2)C3=C1CCCC3	6634	6
1114443	actual	3	8.99995656838041	enhancer	molregno	1114443	CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2nc(C)cs2)C3=C1CCC3	6634	2
859312	predicted	4.36125	2.77001633567747	inhibitor	molregno	859312	CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)C)ccc3n2C(C)C)CC1	6636	6
727974	predicted	4.38266730715728	2.53755674404251	inhibitor	molregno	727974	CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)C(C)C)ccc3n2C)CC1	6636	3
1615299	predicted	4.54518233158995	3.51075439569614	inhibitor	molregno	1615299	CCOc1ccc(N2CCN([C@@H](C)C2)c3noc(n3)[C@@H](C)NC(=O)C)c(C)c1	9469	3
1615298	predicted	4.54518233158995	3.51075439569614	inhibitor	molregno	1615298	CCOc1ccc(N2CCN([C@@H](C)C2)c3noc(n3)[C@H](C)NC(=O)C)c(C)c1	9469	3
834168	predicted	3	5.84217488074123	enhancer	molregno	834168	CCN(CCCNC(=O)C1CCCN(C1)S(=O)(=O)c2c[nH]cn2)c3ccccc3	4645	9
1514674	predicted	3.19684797677964	6.43812801542284	enhancer	molregno	1514674	CC(=O)N[C@@H]1[C@@H](NC(=N)N)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)NCc2ccc(C)cc2	247	2
248798	predicted	3	5.50801145322564	enhancer	molregno	248798	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(cc1)C(=N)N)C(=O)N	178	3
1729322	predicted	3.24930424092827	5.9321195634385	enhancer	molregno	1729322	CC(C)(C)C(=O)OC[C@H]1O[C@H]([C@@H](O)[C@@H]1OC(=O)C(C)(C)C)n2cnc3c(N)ncnc23	67	2
263801	predicted	3	5.52213179221375	enhancer	molregno	263801	CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N	306	2
1799019	predicted	3.25509813822648	5.2723465887378	enhancer	molregno	1799019	CSCOC1(C)COC(C)(CC(=O)OC[C@H]2O[C@H](C[C@@H]2N=[N+]=[N-])N3C=C(C)C(=O)NC3=O)C1	612	3
1623255	predicted	3.10232655529497	5.11797150730571	enhancer	molregno	1623255	CCCCCCCc1ccc(cc1)c2nc(C)c(s2)\C(=N\NC(=N)N)\C	9504	2
172498	predicted	3.19684797677964	6.35618132295829	enhancer	molregno	172498	C[C@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O	332	2
2039126	predicted	3.1562615500409	5.20168780321764	enhancer	molregno	2039126	CO[C@@]12C(COC(=O)N)C3=C(N1CC4NC24)C(=O)C(=C(NCCCCN=C(N)N)C3=O)C	587	2
2083895	predicted	5.89154598574369	4.09849454234292	inhibitor	molregno	2083895	CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)N)c1	11538	2
1570041	predicted	4.38477246972728	3.32505636213334	inhibitor	molregno	1570041	C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@H]12)CC4=C)N=C=O	3454	2
29707	predicted	3.09448325999332	5.30419322567612	enhancer	molregno	29707	CCC(=O)C1C2CCC(CC1c3ccc(cc3)C(C)C)N2C	7	4
84656	predicted	4.50696660973737	2.64068670671273	inhibitor	molregno	84656	CCC(C)C(CC(S)Cc1ccccc1)C(=O)N2CCCC2C(=O)O	1597	3
510249	predicted	4.66215204128416	2.8922054746552	inhibitor	molregno	510249	C[C@H](CS)C(=O)N1[C@H](CC[C@H]1C(=O)O)SCc2ccc(cc2)C(C)(C)C	3355	3
378964	predicted	4.15199951697959	5.05237505738885	both	molregno	378964	[Br-].[Br-].C(CCCCC[n+]1ccccc1)CCCC[n+]2ccccc2	1401	3
171792	predicted	4.14001759708439	5.34225040922016	enhancer	molregno	171792	[I-].[I-].C(CCCCC[n+]1ccccc1)CCCC[n+]2ccccc2	1401	3
84707	predicted	4.16134141954476	5.34225040922016	enhancer	molregno	84707	[I-].[I-].Cc1ccc[n+](CCCCCCCC[n+]2cccc(C)c2)c1	1401	2
589582	predicted	4.31948758396358	3.62674554298807	inhibitor	molregno	589582	CC1CCCCC1NCC(O)Cn2c(C)c(C)c3ccccc23	4149	27
1103418	actual	3	5	enhancer	molregno	1103418	Cc1ccccc1C(=O)NCC2(CCCCC2)N3CCCCC3	7390	2
1108636	predicted	4.64597222222222	3.31737339174351	inhibitor	molregno	1108636	COc1ccc(NC2CCCN(C2)C(=O)C3(C)CCCCC3)cc1	6357	5
778364	actual	6.602	2.00043451177402	inhibitor	molregno	778364	CC(=O)Nc1ccc(SCCN2CC[C@H](CCC2=O)C(C)(C)C)cc1	6024	8
838808	predicted	4.39328228144218	2.94116100070116	inhibitor	molregno	838808	COCC(=O)N1CCC2(CCCN(Cc3ccccc3OC)C2)CC1	4724	3
983511	actual	3	5.38886035082012	enhancer	molregno	983511	CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C3CCCC3	5872	4
416187	predicted	3.01533377975222	5.14342730516359	enhancer	molregno	416187	CCCN(CCC)c1nc(CC)c(Oc2cc(C)ccn2)nc1CC	3133	2
119261	predicted	3.6195	6.2592046487752	enhancer	molregno	119261	CCCCN1C(=O)N(CCCC)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2C1=O	1210	3
432994	predicted	3.16816026640342	5.08623215478965	enhancer	molregno	432994	CCCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N[C@H]4C[C@H]5CC[C@H]4C5)ncnc23	67	2
506453	predicted	4.46947718523608	4.71324144431093	both	molregno	506453	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCC4)nc(NC5CCCC5)nc23	67	5
1385691	predicted	3.74866558171393	5.30130086171526	enhancer	molregno	1385691	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NC3CCCC3)nc4c(NC5CCCC5)ncnc24	541	4
53012	predicted	3.12897319452524	5.12408337415232	enhancer	molregno	53012	CCNc1nc(NC(=O)CC2CCCCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O	67	5
607092	predicted	3.07327773604479	5.3249343456799	enhancer	molregno	607092	CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(N)nc(CC4CCC(CO)CC4)nc23	97	3
294987	predicted	3.19684797677964	6.41279392736298	enhancer	molregno	294987	C[C@@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]2CCCN(C2O)C(=N)N	311	4
292591	predicted	3.19684797677964	6.41279392736298	enhancer	molregno	292591	C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]2CCCN(C2O)C(=N)N	311	4
433078	predicted	3.19684797677964	5.322882922354	enhancer	molregno	433078	NC(=N)NCCC[C@@H]1NC(=O)[C@]23CCCN2C(=O)[C@@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	507	4
433011	predicted	3.19684797677964	5.322882922354	enhancer	molregno	433011	NC(=N)NCCC[C@@H]1NC(=O)[C@@]23CCCN2C(=O)[C@H](C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O	507	4
1595014	predicted	3.17609349631582	5.43971650934547	enhancer	molregno	1595014	[Cl-].CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3	1008	2
1044548	predicted	3.24532269636478	5.24323272150256	enhancer	drug	IPRATROPIUM	CC(C)[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3	1008	2
822472	predicted	3.07345220489841	5.16628646883319	enhancer	molregno	822472	CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)c3ccccc3	1008	5
1013611	predicted	3.09009919280382	5.06482018503263	enhancer	molregno	1013611	CC(C)[N+]1(C)[C@@H]2CC[C@H]1CC(C2)C(=O)O[C@@H](CO)c3ccccc3	7020	2
1479383	predicted	4.33425	3.0158935188287	inhibitor	molregno	1479383	CC(C)c1ccc2c(CCC3[C@@](C)(CO)CCC[C@]23C)c1	8944	2
709285	predicted	4.36222702029625	2.67702177189188	inhibitor	molregno	709285	CC(=C)[C@@H]1CC[C@]2(C)C\C=C(/C)\CC\C=C(/C)\C(=O)C[C@@H]12	1042	2
2083101	predicted	8.08	3.48439063034528	inhibitor	molregno	2083101	C[C@]12CC[C@H]3C[C@H]3[C@@H]1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CCC5=O	11557	2
712873	predicted	3.29854433075463	5.11192789012419	enhancer	molregno	712873	CCOC(=O)C(C1=CC2=C(C(=O)OCC)P(=O)(OCC)OC(=C2S1)C)P(=O)(OCC)OCC	4599	2
2085124	predicted	4.53975637235557	3.47929726530796	inhibitor	molregno	2085124	CC(C)c1ccc2c(CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)c1O	216	2
464858	predicted	4.36125445276229	3.24731217860735	inhibitor	molregno	464858	C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC(=O)C(=C)CC(=O)O	3322	2
1763166	predicted	3.18375827738579	5.60112045298604	enhancer	molregno	1763166	CC(C)(C)OC(=O)NCCCCN1CCC(O)(CC1)c2ccc(Cl)cc2	9834	2
776118	actual	3	5.0871501757189	enhancer	molregno	776118	NC1=NC[C@H](Cc2ccccc2)N1CCCCC3CCCCC3	5225	11
900923	actual	6.349	2.00043451177402	inhibitor	molregno	900923	CC1CCN(CC(=O)Nc2ccc(cc2)N3CCCCCC3)CC1.OC(=O)C(=O)O	5329	20
770792	predicted	5.5217833979624	3.10340876732814	inhibitor	molregno	770792	CC1CCCCN1CC(=O)Nc2ccc(cc2)N3CCCCCC3.OC(=O)C(=O)O	5329	20
891655	predicted	4.871	2.00043451177402	inhibitor	molregno	891655	OC(=O)C(=O)O.O=C(CNCC1CCCCC1)Nc2ccc(cc2)N3CCCCC3	5590	11
827675	predicted	4.46639834421972	3.60107800184901	inhibitor	molregno	827675	CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)NCc2cccnc2	6463	2
1089600	predicted	4.60233333333333	2.7231105795473	inhibitor	molregno	1089600	Cc1ccc(NC2CCCN(C2)C(=O)CCN3CCCCO3)cc1C	6357	2
374744	predicted	3	5.088441591594	enhancer	molregno	374744	CCCCNC(=O)[C@@H]1CC(Cc2ccccc2)CN1C(=O)[C@@H](N)CC	1735	2
965781	predicted	3	5.02032798016432	enhancer	molregno	965781	CC(C)CN(CCNC(=O)CC1Oc2ccccc2NC1=O)CC(C)C	6091	3
596746	predicted	3.1848962963611	5.07836101184214	enhancer	molregno	596746	Cl.Cl.CC(C)(C)C[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(=N)N	1735	2
280564	predicted	3	4.98821821059054	enhancer	molregno	280564	NC(=N)NCCCC(NS(=O)(=O)c1cccc2CCCCc12)C(=O)N3CCOCC3	525	2
1985124	predicted	3	5.14837943982218	enhancer	molregno	1985124	C[C@H]1CN(C[C@H]1S(=O)(=O)C)S(=O)(=O)C[C@@H]2CC[C@H](CC2)N(C)c3ncnc4[nH]ccc34	11251	4
1280272	predicted	5.14725	4.10732361885537	inhibitor	molregno	1280272	Cc1nn(C)c(C)c1NS(=O)(=O)c2ccc(nc2)N3CCCC(C3)N4CCNCC4	8050	2
627799	predicted	3.48435865359255	5.34105723283698	enhancer	molregno	627799	CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CC(C)(C)NC(C)(C)C4)ncnc23	97	4
578731	predicted	3.00381312421339	5.41928391042107	enhancer	molregno	578731	CCCCCCN1CCC[C@]2(C1)O[C@@H](Cc3ccccc23)OC	4061	2
578730	predicted	3.00381312421339	5.41928391042107	enhancer	molregno	578730	CCCCCCN1CCC[C@]2(C1)O[C@H](Cc3ccccc23)OC	4061	2
968390	actual	3	8.99995656838041	enhancer	molregno	968390	COc1cc(\C=C\C)ccc1OCCCCN2CCC(C)CC2	5461	11
1724610	predicted	3.21204907268103	5.10394573407289	enhancer	molregno	1724610	C1CN(CCO1)C2CCC3(CC2)OOC4(OO3)C5CC6CC(CC4C6)C5	3331	3
553089	predicted	3.82639839997677	5.04845305855024	enhancer	molregno	553089	Cl.Cl.C(CN1CCCCC1)CN2CCC(Cc3ccccc3)CC2	2734	2
1109092	predicted	5.16265811583169	2.50570313380761	inhibitor	molregno	1109092	Oc1cc(CNC2CCCCC2)c(O)cc1CNC3CCCCC3	7214	11
11614	predicted	4.20902809539174	5.95757453568919	enhancer	molregno	11614	CN(C)Cc1oc(CSCCCCSCc2oc(CN(C)C)cc2)cc1	28	6
910402	actual	3	5.10473535052001	enhancer	molregno	910402	Cl.CCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)(C)C)CC1	6553	3
910402	actual	3	5.10473535052001	enhancer	molregno	910402	Cl.CCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)(C)C)CC1	6553	3
1448129	predicted	3.05902280322291	5.16389553997797	enhancer	molregno	1448129	CCCCCc1ccc(cc1)S(=O)(=O)NC2(CC(=O)[O-])CC[N+](C)(C)CC2	8869	2
1448130	predicted	3.05902280322291	5.16389553997797	enhancer	molregno	1448130	CCCCCc1ccc(cc1)S(=O)(=O)NC2(CC(=O)[O-])CCC[N+](C)(C)C2	8869	2
207658	predicted	3.17310978429427	5.27739875393561	enhancer	molregno	207658	CC(C)CC(C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1	140	3
13431	predicted	3.17310978429427	5.32902077011152	enhancer	molregno	13431	CC(C)CC(C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1	140	3
885299	predicted	3.76476988237003	5.44977891262644	enhancer	molregno	885299	CC(C)(C)NC(=O)CN(CCN1CCOCC1)C(=O)CNS(=O)(=O)c2ccccc2	6609	2
188560	predicted	3	5.19467515355737	enhancer	drug	NEBRAMINE	NC1CC(N)C(OC2OC(CNC(=O)OCc3ccccc3)C(O)CC2N)C(O)C1O	370	2
241784	predicted	3	5.05768087556158	enhancer	molregno	241784	NCC1OC(OC2C(CC(N)C(O)C2O)NC(=O)OCc3ccccc3)C(N)C(O)C1O	370	4
212296	predicted	3.17310978429427	5.37473072458781	enhancer	molregno	212296	CC(=O)[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O	139	2
264244	predicted	3.19684797677964	4.99086832767098	enhancer	molregno	264244	C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)C(=O)N[C@H]2CCCN(C2O)C(=N)N	311	2
191715	predicted	3.39369595355928	5.87744329288223	enhancer	molregno	191715	N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N	332	2
1166631	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	1166631	NC(=N)NCCC[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)O	1574	2
440148	predicted	3.19684797677964	5.322882922354	enhancer	molregno	440148	CCC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2	139	4
505961	predicted	4.34958377975222	3.02628779433331	inhibitor	molregno	505961	CC(C)C1=C[C@@H](O)[C@]2(C)CC[C@]3(C)CC=C(C)CCC3[C@H]12	1029	3
1065281	predicted	4.33425	3.37348185242457	inhibitor	drug	PACHYDICTYOL A	C[C@H](CCC=C(C)C)[C@@H]1CCC(=C)[C@@H]2CC=C(C)[C@H]2[C@@H]1O	7132	2
1780387	predicted	4.33425	2.91791447041659	inhibitor	molregno	1780387	CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@@]34C[C@H](CC[C@@H]23)C(=C)C4	3326	3
1843905	predicted	4.33425	2.91791447041659	inhibitor	molregno	1843905	CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H](O)C[C@H]12	3326	7
115170	predicted	4.33425	2.91791447041659	inhibitor	molregno	115170	C[C@@H]1CC2C3CCC(O)C3(C)CCC2C4(C)CCCC=C14	1029	2
1843908	predicted	4.33425	2.91791447041659	inhibitor	molregno	1843908	CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@@H](CC[C@@H]23)C(=C)[C@H]4O	3326	7
859947	predicted	4.33425	2.990529108639	inhibitor	molregno	859947	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CO)CCC[C@]3(C)C2CC1	3563	6
604040	predicted	4.33425	2.91791447041659	inhibitor	molregno	604040	C[C@@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]34C[C@@H](CC[C@@H]23)C(=C)C4	3326	2
446613	predicted	4.43373500216801	2.70910553190081	inhibitor	molregno	446613	CC(=C\C=C\C(=C\CC\C(=C\CC\C(=C\CO)\C)\C)\C)C	3334	2
1740975	predicted	5.2975	2.84776190606097	inhibitor	molregno	1740975	CCCCC(C(=O)O)S(=O)(=O)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C	9662	2
288503	predicted	4.34191688987611	3.77912872980756	inhibitor	molregno	288503	OC(CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O)CSc2cccs2	376	9
1298819	predicted	3.11046651559623	5.65108478341137	enhancer	molregno	1298819	Br.CN(CCCN(C)CCc1ccc(Cl)c(Cl)c1)CCCN2CCCC2	419	9
103591	predicted	3.16096158980691	5.87267429224707	enhancer	molregno	103591	[I-].C[N+](C)(C)CCCNC(=O)CCCc1ccc(cc1)N(CCCl)CCCl	599	4
60839	predicted	3.00575016740708	5.07491753295784	enhancer	molregno	60839	OC(=O)CNC12CC3CC(C1)CC(C3)(C2)NC(=O)CCC4CCNCC4	648	3
557323	predicted	3.21258000332628	5.68746697863359	enhancer	molregno	557323	Cl.CCCN1CCCc2c(C)c(NS(=O)(=O)C)c(C)c(NC(=O)C(C)(C)C)c12	3878	3
562616	predicted	4.713658649701	4.38245471345878	inhibitor	molregno	562616	CC(C)CN1CCc2c(C)c(NS(=O)(=O)C)c(C)c(NC(=O)C(C)(C)C)c12	3878	3
1949357	predicted	3	5.87744329288223	enhancer	molregno	1949357	NCCCCN(CCCN)C(=O)CCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+](=O)[O-]	10762	2
645742	predicted	3.19684797677964	5.12051215008073	enhancer	molregno	645742	CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)N2CCOCC2)C(=N)N)C(=O)O)[C@H](O)[C@H](O)CO	247	3
1839896	predicted	3.05940463885564	5.86068789333487	enhancer	molregno	1839896	CCCC[C@H](N)C(=O)Nc1cc(ccc1N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)OC	10048	4
300185	predicted	3	5.9794346353668	enhancer	molregno	300185	CCN(CC)CCCNC1CCN(CCc2ccc(Cl)cc2)CC1	2353	3
1493896	predicted	4.45755952188453	3.3488277265582	inhibitor	molregno	1493896	CC1(C)CC(=O)C(=C(C1)NC2CCCCC2)S(=O)(=O)NC3CCCCC3	9009	2
53509	predicted	4.84598825043445	3.81670344934105	inhibitor	molregno	53509	CC(C)CC(CCCCn1cnc2C(O)CN=CNc12)(CC(C)C)C(=O)O	1899	2
788616	actual	3	5.95424250943933	enhancer	molregno	788616	CC(C)CN1CCNC(=O)C1CC(=O)N2CCN(C3CCCCC3)C(=O)C2	5740	3
2050517	predicted	3.16972143177646	5.52213179221375	enhancer	molregno	2050517	CC(C)C[C@H](NC(=O)OC(C)(C)C)c1occ(n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	8253	2
2050518	predicted	3.10658344976445	5.52213179221375	enhancer	molregno	2050518	CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1occ(n1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	8253	2
645698	predicted	3.19684797677964	5.12051215008073	enhancer	molregno	645698	CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)N2CCNCC2)C(=N)N)C(=O)O)[C@H](O)[C@H](O)CO	247	3
1839786	predicted	3.19684797677964	5.86068789333487	enhancer	molregno	1839786	COC(=O)[C@H](CCCCN)NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCCNC(=N)N)c1	10048	3
1839934	predicted	3.19684797677964	5.86068789333487	enhancer	molregno	1839934	COC(=O)[C@H](CCCCN)NC(=O)c1ccc(NC(=O)[C@@H](N)CCCNC(=N)N)c(N)c1	10048	3
368347	predicted	4.41883732173718	3.68889194247222	inhibitor	molregno	368347	CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)N)C(C)C)C(=O)O	139	2
2073335	predicted	4.53728059448047	2.67592877714834	inhibitor	molregno	2073335	[Na+].[Na+].[Na+].[Na+].CC(=CCC\C(=C\CC(Cc1cn(CCC=C(C)C)nn1)(P(=O)([O-])[O-])P(=O)([O-])[O-])\C)C	11457	3
1267018	predicted	3.19646450207457	5.36060990049596	enhancer	drug	VALIDAMYCIN	OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O	7964	6
61076	predicted	3.04487201941876	5.38699811741258	enhancer	molregno	61076	CC(C)(C)OC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCCC(C1)C(=O)NCCC(=O)O	625	4
1544312	predicted	3.19684797677964	5.37473072458781	enhancer	molregno	1544312	CCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@H](C)C(=O)O	5	2
133172	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	133172	CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)C(=O)CCCCCN=C(N)N	104	3
99120	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	99120	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O	5	3
712451	predicted	3	4.990365009935	enhancer	drug	HYGROMYCIN	CN[C@@H]1C[C@H](N)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@@H]23)[C@H]1O	349	4
1628060	predicted	3	4.98286148569766	enhancer	molregno	1628060	CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]3O[C@]4(O[C@H]([C@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O	349	11
188810	predicted	3	5.02899726627425	enhancer	molregno	188810	CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O	349	2
268512	predicted	3.15464147736743	5.02844682585883	enhancer	molregno	268512	CNCCCNCCCSP(=O)(Oc1ccc(Cl)cc1)SCCCNCCCNC	1743	3
616088	predicted	3.19684797677964	5.12051215008073	enhancer	molregno	616088	C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	139	2
616016	predicted	3.19684797677964	5.12051215008073	enhancer	molregno	616016	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	139	2
616091	predicted	3.19684797677964	5.12051215008073	enhancer	molregno	616091	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	139	2
616015	predicted	3.19684797677964	5.12051215008073	enhancer	molregno	616015	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	139	2
1546882	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	1546882	CC(=N)NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O	624	2
511298	predicted	3.19684797677964	5.49094161490263	enhancer	molregno	511298	CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O	5	2
1546876	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	1546876	C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O	624	3
1546877	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	1546877	C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O	624	3
59694	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	59694	CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCC(=O)NC(CCCN=C(N)N)C=O	624	2
1546881	predicted	3.19684797677964	5.23130247791996	enhancer	molregno	1546881	CC(C)(C)OC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C=O	624	2
300184	predicted	3	7.25007605422881	enhancer	molregno	300184	CCN(CC)CCCNC1CCN(CCC2CCCCC2)CC1	2352	3
1941326	predicted	3.19322048504031	6.76508126176742	enhancer	molregno	1941326	CCCCCCCCCCCCNC(=O)N[C@@H](CC(=O)[O-])C[N+](C)(C)C	1680	2
177963	predicted	3.03802354329928	5.04520730409477	enhancer	drug	DIMETHYLSPINGOSINE	CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N(C)C	1881	12
283474	predicted	3.21296394849277	5.56847047209142	enhancer	molregno	283474	CCCCCCCCCCCCCCC(CCOS(=O)(=O)C)COS(=O)(=O)C	1777	7
327601	predicted	3.39369595355928	5.26998683652572	enhancer	molregno	327601	NCCCC[C@H](COC(=O)N)NC(=O)CN(CCCCN)C(=O)OC[C@@H](N)CCCN=C(N)N	2532	2
519852	predicted	3.19684797677964	5.40825923797567	enhancer	molregno	519852	NC[C@H]1O[C@H](O[C@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@@H]2NCCNC(=O)[C@@H](N)CCCNC(=N)N)[C@H](N)[C@@H](O)[C@@H]1O	1153	2
1705760	predicted	4.30091915243506	3.63362659660569	inhibitor	molregno	1705760	Cl.Cl.CCCNC(=S)NCCCNCCCCCCNCCCNC(=S)NCCC	4381	3
1153607	predicted	4.32924897750085	3.24675768275652	inhibitor	molregno	1153607	[Br-].[Br-].CCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCC	6348	8
687869	predicted	4.77540479325311	3.01888892766411	inhibitor	drug	EUCAPSITRIONE	Oc1cccc2c1C(=O)c3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23	1986	3
808586	actual	3	4.98262590393058	enhancer	molregno	808586	COc1ccc(cc1)C(=O)c2c3C(=O)c4ccccc4C(=O)c3oc2C(F)(F)F	4914	33
2010886	predicted	4.30096017414851	3.23081403623107	inhibitor	molregno	2010886	Cc1cc(C(=O)O)c2[nH]c(nc2c1)c3c(F)c(F)c(c(F)c3F)c4cccc(F)c4	11130	2
1734426	predicted	5.64692464347437	2.00043451177402	inhibitor	molregno	1734426	OC(=O)c1ccc(cc1Cl)c2oc(\C=C/3\C(=O)NN(C3=O)c4cccc(Cl)c4)cc2	2722	3
356388	predicted	4.76315871313377	2.19825275659118	inhibitor	molregno	356388	OC(=O)c1cc(ccc1Cl)N2NC(=O)\C(=C\c3oc(cc3)c4ccc(Cl)cc4)\C2=O	2722	2
857803	actual	6.586	2.00043451177402	inhibitor	molregno	857803	OC(=O)c1ccccc1c2oc(\C=C\3/C(=O)NN(C3=O)c4ccc(Cl)c(Cl)c4)cc2	2722	26
2085385	predicted	4.30094218661401	2.27577917956916	inhibitor	molregno	2085385	Fc1cc(c(F)cc1Oc2ccc(Cl)cc2c3ccc4NC(=O)Nc4c3)S(=O)(=O)Nc5ncns5	9079	4
498978	predicted	3.00210466521715	5.07716122188737	enhancer	molregno	498978	Cn1cc(C2=C(C(=O)NC2=O)c3coc4ccccc34)c5cc(F)c(Cl)cc15	2248	5
499167	predicted	3.00841866086859	5.07986292513421	enhancer	molregno	499167	Cn1cc(C2=C(C(=O)NC2=O)c3coc4ccc(F)cc34)c5cc(Cl)ccc15	2248	3
2043440	predicted	5.492	2.97536705466522	inhibitor	molregno	2043440	OC(=O)c1cc2nc(c3ccc(F)cc3)c(nc2cc1O)c4ccc(F)cc4	7548	2
907219	predicted	4.50880170585302	2.76700711566577	inhibitor	molregno	907219	OC(=O)c1ccc(cc1)c2oc(\C=C\3/Sc4nc5ccccc5n4C3=O)cc2	4642	4
1312864	predicted	4.35716717843246	2.80287411037909	inhibitor	molregno	1312864	OC(=O)c1cccc(c1)c2oc(\C=C/3\Sc4nc5ccccc5n4C3=O)cc2	4642	42
2092418	predicted	5.6685	2.82126863138613	inhibitor	molregno	2092418	O=C1c2ccccc2c3cccc4c5ccccc5cc1c34	11668	2
1567231	predicted	4.90131781514687	2.20666806169661	inhibitor	molregno	1567231	OC(=O)c1cc2c(C#C)c(oc2cc1O)c3cccc4ccccc34	1072	2
165714	predicted	4.503	3.01491405517526	inhibitor	drug	6-Carboxyfluorescein	OC(=O)c1ccc(C(=O)O)c(c1)C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24	1760	2
701715	predicted	3.20794055973412	5.28689326501717	enhancer	molregno	701715	Fc1ccc(\C=C(\Sc2ccc(Br)cc2)/C(=O)c3ccc(Br)cc3)cc1	4537	2
784319	predicted	4.46036011913798	2.04333271834056	inhibitor	molregno	784319	SC1=C(C#N)C(=O)NC(N1c2ccccc2)c3oc(cc3)c4ccc(Cl)c(Cl)c4	4725	17
195415	predicted	4.4919346471101	2.80974825820656	inhibitor	molregno	195415	[Li+].OC(=O)c1cccc(c1)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(c2)C(=O)[O-]	1879	2
195415	predicted	4.4919346471101	2.80974825820656	inhibitor	molregno	195415	[Li+].OC(=O)c1cccc(c1)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(c2)C(=O)[O-]	1879	2
2085386	predicted	4.46353865949344	3.42074333323601	inhibitor	molregno	2085386	Nc1noc2ccc(cc12)c3ccccc3Oc4cc(F)c(cc4F)S(=O)(=O)Nc5ncns5	9079	3
1562473	predicted	4.68908201953293	3.5428095212643	inhibitor	molregno	1562473	OC(=O)c1cc(nc2ccc(F)cc12)c3ccc(Oc4ccccn4)cc3	9226	2
340708	predicted	3.27440159252245	5.20573865169463	enhancer	molregno	340708	Fc1cc2C(=O)C3=C(SNC3=O)N(C4CC4)c2cc1c5ccc6cncnc6c5	2620	4
1609454	predicted	3	5.40157488027249	enhancer	molregno	1609454	CC(=O)OCC(Oc1ccc(F)c(C(=O)N)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F	9443	3
1235050	predicted	4.7855594734352	3.48456759557791	inhibitor	molregno	1235050	Cc1c(oc2ccc(Br)cc12)C(=O)OCC(=C(C#N)c3nc4ccccc4[nH]3)O	4910	5
862583	predicted	4.80304396224832	3.43686992964294	inhibitor	molregno	862583	Cc1c(oc2ccc(Br)cc12)C(=O)OC\C(=C(/C#N)\c3nc4ccccc4[nH]3)\O	4910	8
1519770	predicted	4.54393369300393	3.68893154194805	inhibitor	molregno	1519770	Cn1nccc1c2cc(Cl)ccc2Oc3ccc(cc3C#N)S(=O)(=O)Nc4ncc(Cl)cn4	9100	2
1037169	actual	5.265	2.00043451177402	inhibitor	molregno	1037169	Clc1ccc(nc1)N2C(=O)\C(=C/NNC(=O)c3ccncc3)\c4ccccc4C2=O	4721	16
1782363	predicted	3.21468961745583	5.14299596369305	enhancer	molregno	1782363	CN(C(=O)c1sc2ncccc2c1c3ccc(F)cc3)c4ccc(F)cc4	8079	2
351839	predicted	4.31388569113346	3.60499702921997	inhibitor	molregno	351839	Cn1ncnc1COc2nn3c(nncc3c2c4c(F)cccc4F)c5ccccc5F	2718	4
492406	predicted	3.18753063169585	5.06343235598712	enhancer	molregno	492406	FC(F)(F)c1cccc(CN2c3ccccc3C(=O)c4ccccc24)c1	3518	2
1586771	predicted	4.9098756358052	2.78349770706319	inhibitor	molregno	1586771	OC(=O)c1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(F)(F)F	9365	2
1586772	predicted	5.3293094734352	2.9617977301254	inhibitor	molregno	1586772	OC(=O)c1cc(ccc1NC(=O)c2ccc(cc2)c3ccccc3)C(F)(F)F	9365	4
531178	predicted	4.30397018742697	3.23623816671248	inhibitor	molregno	531178	Cc1nnsc1C(=O)Nc2cccc(c2)c3ccc(s3)c4nc5cc(F)ccc5[nH]4	3947	3
767080	actual	3	5.01737409606942	enhancer	molregno	767080	[O-][N+](=O)c1ccc2nc(cc(c3ccccc3)c2c1)c4ccccc4	1900	7
604412	predicted	4.39814253797148	3.44436088303393	inhibitor	molregno	604412	OC(=O)c1ccccc1C(=O)Nc2nc(cs2)c3ccc4ccccc4c3	4217	6
1025402	predicted	4.589	2.00043451177402	inhibitor	molregno	1025402	OC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3ccc(Nc4ccccc4)cc3	6902	4
2043444	predicted	4.52811315294226	3.3714614708828	inhibitor	molregno	2043444	OC(=O)c1cc2nc(c3cccc(O)c3)c(nc2cc1O)c4cccc(O)c4	7548	2
756390	actual	6.957	2.00043451177402	inhibitor	molregno	756390	OC(=O)c1ccc(cc1)c2oc(\C=C\3/C(=O)NN(C3=O)c4ccccc4)cc2	2722	26
782938	actual	6.642	2.00043451177402	inhibitor	molregno	782938	OC(=O)c1cccc(c1)c2oc(\C=C\3/C(=O)NN(C3=O)c4ccccc4)cc2	2722	23
984445	actual	3	5.03476210625921	enhancer	molregno	984445	Cn1c(nc2c3ccccc3c4ccccc4c12)c5ccc(C=O)s5	4773	15
488755	predicted	4.51203787452803	3.83790011726018	inhibitor	molregno	488755	Oc1ccc(cc1)c2cnc3c(cnn3c2)c4ccnc5ccccc45	3725	2
1367708	predicted	3.04040705664769	5.72251093566411	enhancer	molregno	1367708	O=C(Nc1cccc(c1)c2ccc3nnc(c4cccnc4)n3n2)c5occc5	8649	7
52068	predicted	4.30985	2.35252011895739	inhibitor	molregno	52068	OC(=O)c1ccc(cc1)C(=O)c2ccc(cc2)C(=O)c3ccc(O)cc3	1748	2
303217	predicted	3	5.65266072514643	enhancer	molregno	303217	CS(=O)(=O)c1cccc(Nc2cn3cc(ccc3n2)C(=O)c4c(Cl)cccc4Cl)c1	2369	10
460889	predicted	3.43458741986696	5.10374776636999	enhancer	molregno	460889	Cn1cncc1C(=O)N(CC2=CC(=O)Nc3c(F)c(F)ccc23)c4cccc(Cl)c4	3696	10
536860	predicted	4.49910402855011	2.91151703998028	inhibitor	molregno	536860	Cl.COc1ccc2nc3cc(Cl)ccc3c(Nc4ccc(cc4)C(=O)O)c2c1	1588	2
531066	predicted	4.4873094734352	2.67830962920561	inhibitor	molregno	531066	COc1ccc2nc3cc(Cl)ccc3c(Nc4ccc(cc4)C(=O)O)c2c1	1588	2
2052705	predicted	3.09584022357536	5.42048957462343	enhancer	molregno	2052705	Oc1cccc(O)c1C(=O)NC(=O)NC2c3ccccc3c4cc(Cl)ccc24	11367	4
2000983	predicted	5.00859270725055	2.51176525647068	inhibitor	molregno	2000983	Cc1ccccc1COc2ccc(Cl)c(c2)N3C(=O)Nc4csc(C(=O)O)c4C3=O	11128	2
1519185	predicted	4.45728801006633	3.21543977753487	inhibitor	molregno	1519185	Clc1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc3ncns3)c(c1)c4ccnn4C5CC5	9077	2
708233	predicted	3.03892135362528	5.04130219268543	enhancer	molregno	708233	Oc1ccc(cc1)C2(Cc3ccccc3)C(=O)Nc4c(F)c(F)ccc24	4575	3
1355144	predicted	4.78790369214479	4.65836410379034	inhibitor	molregno	1355144	OC(=O)c1cncc(c1)c2cnc3[nH]c(cc3c2n4ccc(n4)C(F)(F)F)C(=O)NC5CC5	8593	4
1622939	predicted	4.38146017414851	2.06590298218389	inhibitor	molregno	1622939	OC(=O)c1cc(ccc1O)c2ccccc2COc3cccc(c3)C(F)(F)F	9508	2
386550	predicted	3	5.87350634607654	enhancer	molregno	386550	Cc1ccc(F)c(c1)c2nc3ccn(Cc4ccc(cc4)C(F)(F)F)cc3n2	2784	4
386548	predicted	3	5.87350634607654	enhancer	molregno	386548	Cc1cccc(c1F)c2nc3ccn(Cc4ccc(cc4)C(F)(F)F)cc3n2	2784	3
1982414	predicted	4.35525879263682	2.96103883389282	inhibitor	molregno	1982414	COc1ccc(cc1F)c2cc(C(=O)N)c3[nH]c4cc(ccc4c3c2)C(=O)O	450	2
524362	predicted	5.12593441485424	2.81511941700257	inhibitor	molregno	524362	NC(=N)c1ccc2[nH]c(nc2c1)c3ccc4nc([nH]c4c3)c5ccccc5F	1422	7
523481	predicted	5.11894757923586	4.2014622471781	inhibitor	molregno	523481	NC(=N)c1ccc2[nH]c(nc2c1)c3ccc4nc([nH]c4c3)c5ccc(F)cc5	1422	7
1263085	predicted	4.39591808333535	2.90908568874179	inhibitor	molregno	1263085	COc1cccc(F)c1Nc2nc3c(cccc3c4cnccc24)c5nnc[nH]5	7940	3
958530	predicted	5.572	2.00043451177402	inhibitor	molregno	958530	CC1=C(CCC(=O)O)C(=O)Oc2cc3occ(c4ccc(F)cc4)c3cc12	317	14
81863	predicted	3.02525598260577	5.48674797552684	enhancer	molregno	81863	Cn1cc(C2=C(C(=O)NC2=O)n3ccc4ccccc34)c5ccccc15	1459	2
507169	predicted	5.22884941235771	2.32777686382339	inhibitor	molregno	507169	Oc1ccc2[nH]c(cc2c1)c3cncc(c3)c4cc5cc(O)ccc5[nH]4	3335	2
97441	predicted	3.76825145091909	5.05997810990277	enhancer	molregno	97441	O=C(Nc1ccccn1)C2C(=O)N3c4ccccc4Cc5cccc2c35	1454	4
355551	predicted	5.2133459819566	2.43063748359231	inhibitor	molregno	355551	NCc1cccc(c1)c2cc3[nH]c4ccc(O)cc4c3c5C(=O)NC(=O)c25	2728	3
710367	predicted	3.12377294435233	5.23870220638753	enhancer	molregno	710367	O=C(OCC#CCNc1oc(nn1)c2cccc3ccccc23)c4cccs4	4588	4
1492218	predicted	4.828	2.72961496630672	inhibitor	molregno	1492218	Nc1cccc(c1)C(=O)N\N=C/2\c3ccccc3C(=O)c4ccc(O)c(O)c24	8996	2
1746302	predicted	4.28661265122878	2.86502930529743	inhibitor	molregno	1746302	CC(=O)c1cccc(NC(=O)c2sc3nc4cc5OCOc5cc4cc3c2N)c1	9733	2
1063874	predicted	3	5.2554442267479	enhancer	molregno	1063874	O=C1N(N=C(Nc2n[nH]c3ccccc23)c4ccccc14)c5ccccc5	7120	2
1272733	predicted	3	5.93533559887149	enhancer	molregno	1272733	O=C(Cn1cncn1)c2ccc3[nH]c4c5CCCc5c6C(=O)NC(=O)c6c4c3c2	8003	2
1793465	predicted	3.04258129567958	5.20747362266777	enhancer	molregno	1793465	C1Sc2nnc(c3cccnc3)n2N=C1c4ccc(cc4)c5ccccc5	3442	5
422172	predicted	3.32511049331532	5.78249223066288	enhancer	molregno	422172	Oc1ccc2cc(ccc2c1)c3cccc(c3)c4ccncc4	404	8
440380	actual	5.341	2.00043451177402	inhibitor	molregno	440380	OC(=O)c1cccc2c(c3ccccc3)c([nH]c12)c4ccccc4	133	13
59649	predicted	4.36508404166767	4.50376195560369	inhibitor	molregno	59649	Cc1c2cccc3CCc(c4ccc5ccccc5c14)c23	965	2
152107	predicted	4.43904757874816	2.4515817330265	inhibitor	molregno	152107	NC(=N)c1ccc2[nH]c(cc2c1)c3cc(Br)cc(c3O)c4ccccc4	595	7
1618448	predicted	3.01515948967333	5.38741113474888	enhancer	molregno	1618448	CC(=C)CN1C=C(C(=O)c2ccc(Cl)cc12)n3ccc4cc(Cl)ccc34	9472	3
1843970	predicted	3.17275048154251	5.30392222407773	enhancer	molregno	1843970	CN1C(=O)C2(CC(=O)Nc3c2cnn3Cc4ccc(Cl)cc4)c5cc(Cl)ccc15	10014	3
1843972	predicted	3.17275048154251	5.30392222407773	enhancer	molregno	1843972	CN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3Cc4ccc(Cl)cc4)c5cc(Cl)ccc15	10014	3
1843971	predicted	3.0575834938475	5.32628410439119	enhancer	molregno	1843971	CN1C(=O)[C@]2(CC(=O)Nc3c2cnn3Cc4ccc(Cl)cc4)c5cc(Cl)ccc15	10014	3
2094624	predicted	4.48414957547487	2.73261542545198	inhibitor	molregno	2094624	NC(=N)c1ccc2[nH]c(cc2c1)c3cc(ccc3O)c4ccc(Cl)cc4	595	2
1492221	predicted	4.3165	3.14662008586448	inhibitor	molregno	1492221	Nc1cccc(c1)C(=O)N\N=C/2\C3C=CC=CC3C(=O)c4ccc(Cl)cc24	8995	2
583163	predicted	3.00872120498441	5.14634108035555	enhancer	molregno	583163	OS(=O)(=O)CCN1C(=S)S\C(=C/c2cn(nc2c3ccc(Cl)cc3)c4ccccc4)\C1=O	4044	2
917302	predicted	3.00562260108872	4.98122194732414	enhancer	molregno	917302	[O-][N+](=O)c1cc(Oc2ccc(CCC(=O)Nc3cccc(Cl)c3)cc2)cc(c1)[N+](=O)[O-]	5050	16
2011168	predicted	3	5.01285871835827	enhancer	molregno	2011168	Fc1ccc(Cn2ccc3cc(ccc23)C(=O)NCc4cccs4)c(F)c1	11154	2
2012616	predicted	3.09256714551855	6.47205066647157	enhancer	molregno	2012616	Cn1cc(cn1)C(=O)NCC2=CN(c3ccccc3F)c4cc(F)ccc4C2=O	10995	2
1575555	predicted	3.27953064409115	5.13030598041319	enhancer	molregno	1575555	NC(=O)c1cccn2cc(nc12)c3cccc(c3)c4cncc(OCC(F)F)c4	9305	3
2086168	predicted	4.47592162090055	2.56989282711405	inhibitor	molregno	2086168	C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3ccccc3C(=O)N2c4cc(F)cc(F)c4	11572	3
2022307	predicted	3	6.76770814362559	enhancer	molregno	2022307	Nc1ncc(cn1)c2ccc(cn2)C3(CCC3)c4noc(n4)c5cccnc5C(F)(F)F	11019	2
333179	predicted	3.09480348220581	5.13001239960258	enhancer	molregno	333179	FC(F)(F)Oc1cccc(CNC(=O)c2ccc(Oc3ccccc3)cc2)c1	2570	2
426979	predicted	4.77685984316004	3.2961237502653	inhibitor	molregno	426979	FC(F)(F)CN1[C@H](Cc2ccccc2)COc3cc4NC(=O)C=C(c4cc13)C(F)(F)F	3126	2
263965	predicted	4.79146682900223	3.27642314729033	inhibitor	molregno	263965	Nc1ccc(cc1)c2cc(c3ccc(F)cc3)c([nH]2)c4ccncc4	1869	3
197464	predicted	3.24337046685625	5.70398133261978	enhancer	molregno	197464	Cc1c(cnc2c(c3ccc(F)cc3)c(nn12)c4ccc(cc4)S(=O)(=O)C)C(=O)O	1616	2
320357	predicted	4.47526392383687	2.4515817330265	inhibitor	molregno	320357	Nc1nc2c3ccccc3C[C@H](c4occc4)c2c5ccccc15	2496	6
2010807	predicted	4.77728193158414	3.53506516605215	inhibitor	molregno	2010807	Cc1cc(C(=O)O)c2nc([nH]c2c1)c3ccc(cc3)c4ccccc4	11130	2
406139	predicted	3	4.98277728113663	enhancer	molregno	406139	O=S(=O)(Nc1cccc2cccnc12)c3ccc(cc3)c4ccccc4	3040	3
260298	predicted	3	5.19597690454959	enhancer	molregno	260298	Cc1c[nH]c2C(=O)C=C3N(CC4CC34c12)C(=O)c5oc6ccccc6c5	1039	3
2010877	predicted	4.56325	3.42332704018128	inhibitor	molregno	2010877	Cc1cc(C(=O)O)c2nc([nH]c2c1)c3ccc(cc3)c4ccc(O)cc4	11130	2
2010876	predicted	4.56325	3.42332704018128	inhibitor	molregno	2010876	Cc1cc(C(=O)O)c2nc([nH]c2c1)c3ccc(cc3)c4cccc(O)c4	11130	2
2010837	predicted	4.77175	2.27999221068936	inhibitor	molregno	2010837	Cc1cc(C(=O)O)c2[nH]c(nc2c1)c3ccc(Oc4ccccc4)cc3	11130	2
861845	actual	3	5.06963592814139	enhancer	molregno	861845	COc1ccc(NC(=O)ON=C2c3ccccc3c4ccccc24)cc1	4774	17
1679472	predicted	3.02448248168934	5.31063237026432	enhancer	molregno	1679472	Cc1cccc(NC2=C\C(=N\S(=O)(=O)c3cccs3)\c4ccccc4C2=O)c1	4663	29
1679005	actual	3	5.01737409606942	enhancer	molregno	1679005	Cc1ccccc1NC2=C\C(=N/S(=O)(=O)c3cccs3)\c4ccccc4C2=O	4663	46
1685742	actual	3	5.6886291709978	enhancer	molregno	1685742	Cc1ccc(NC2=C\C(=N\S(=O)(=O)c3cccs3)\c4ccccc4C2=O)cc1	4663	43
742893	predicted	3.00671499601499	4.99418140794694	enhancer	molregno	742893	COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c3oc4ccccc4c3	5259	10
535836	predicted	4.46099267844146	3.43864888560554	inhibitor	molregno	535836	CS(=O)(=O)c1cccc(c1)c2cnc3[nH]cc(c4ccc(cc4)C(=O)O)c3c2	3952	2
613817	predicted	4.29730178348834	2.63674076260476	inhibitor	molregno	613817	OC1=C(NS(=O)(=O)c2ccccc12)C(=O)Nc3ccc(cc3)c4ccccc4	4265	2
438799	predicted	4.31584095361693	2.98235494041142	inhibitor	molregno	438799	[Na+].Cc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])c1	3183	8
438798	predicted	4.32033090608018	2.9322143595962	inhibitor	molregno	438798	[Na+].Cc1ccccc1Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-]	3183	5
438796	predicted	4.3225758823118	2.55577507901536	inhibitor	molregno	438796	[Na+].Cc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])cc1	3183	4
949728	predicted	3.21328875606537	5.07055291967133	enhancer	molregno	949728	COC(=O)c1ccccc1S(=O)(=O)N2Cc3cc(ccc3Oc4ccccc24)[N+](=O)[O-]	6173	8
379662	predicted	3	5.40195956263257	enhancer	molregno	379662	COc1ccc(cc1)C2=C(C#N)C(=S)NC3=C2CCSc4ccccc34	2885	2
1681100	predicted	5.0476998796812	3.27594166900473	inhibitor	molregno	1681100	OC(=O)c1cccc(N\N=C\c2cn(nc2c3cccs3)c4ccccc4)c1	5311	23
1686303	actual	5.427	2.00043451177402	inhibitor	molregno	1686303	OC(=O)c1ccc(N\N=C\c2cn(nc2c3cccs3)c4ccccc4)cc1	5311	26
2045466	predicted	3.16294734829462	5.28763519502517	enhancer	molregno	2045466	CSc1nn2cc(nc2s1)c3oc4cc(ccc4c3)C(=O)NCc5ccccc5	11342	2
350459	predicted	4.56246245607028	2.38851136018292	inhibitor	molregno	350459	Cc1cc(CCC(=O)O)ccc1c2nnc(s2)c3ccc(OCC#N)c(c3)C#N	2714	2
466794	predicted	4.36042974585087	2.56968292005573	inhibitor	drug	NITROCEFIN	OC(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12)\C=C\c4ccc(cc4[N+](=O)[O-])[N+](=O)[O-]	2066	15
523659	predicted	5.16179205928031	3.25537254135884	inhibitor	molregno	523659	NC(=N)c1ccc2[nH]c(nc2c1)c3ccc4nc([nH]c4c3)c5ccc(O)cc5	1422	5
1680980	actual	3	6.99563519459755	enhancer	molregno	1680980	O=C(N\N=C\1/C\C(=N/NC(=O)c2ccncc2)\c3ccccc13)c4ccncc4	5573	26
2014406	predicted	4.31223514966037	2.49640310507722	inhibitor	molregno	2014406	Cc1nc2cc(ccc2[nH]1)n3ncc(C(=O)c4cc5cc(ccc5[nH]4)C(=O)O)c3N	11053	4
243477	predicted	4.5309752822563	4.14091750593235	inhibitor	molregno	243477	Oc1ccc(\C=C(/C(=O)c2ccc(O)cc2)\c3ccccc3)cc1	1406	3
242974	predicted	4.59492275721916	3.55431483670905	inhibitor	molregno	242974	Oc1ccc(\C=C(\C(=O)c2ccccc2)/c3ccc(O)cc3)cc1	1406	3
243173	predicted	4.59492275721916	3.55431483670905	inhibitor	molregno	243173	Oc1ccc(\C=C(/C(=O)c2ccccc2)\c3ccc(O)cc3)cc1	1406	3
243504	predicted	4.5309752822563	4.14091750593235	inhibitor	molregno	243504	Oc1ccc(cc1)C(=O)\C(=C\c2ccccc2)\c3ccc(O)cc3	1406	3
243606	predicted	4.5309752822563	4.14091750593235	inhibitor	molregno	243606	Oc1ccc(cc1)C(=O)\C(=C/c2ccccc2)\c3ccc(O)cc3	1406	3
575202	predicted	4.377408081185	2.63470160191429	inhibitor	molregno	575202	Cc1ccc2OC(=O)C(=C(O)c2c1)CC3=C(O)c4cc(C)ccc4OC3=O	317	2
247803	predicted	4.33425	3.04458558950908	inhibitor	molregno	247803	CC(=O)OC1=C(Oc2cc(OC(=O)C)cc(OC(=O)C)c2C1=O)c3ccccc3	779	4
1227936	predicted	3.19042791754161	5.36547475230599	enhancer	molregno	1227936	Cc1ccc2nc(c3cccc(Br)c3)c(Cc4ccccc4)n2c1	7870	8
1328547	predicted	3.2057064087711	5.34050463446629	enhancer	molregno	1328547	Cc1ccn2c(Cc3ccccc3)c(nc2c1)c4ccc(Br)cc4	7870	6
1106250	actual	6.202	2.00043451177402	inhibitor	molregno	1106250	Cc1ccc(cc1S(=O)(=O)Nc2ccc(Br)cc2)C(=O)Nc3ccccc3C(=O)O	5798	8
436448	predicted	3.17635967514183	5.00210798589995	enhancer	molregno	436448	CN1N=CC=C(C1=O)c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2	3209	4
1237818	predicted	3	5.03105576957191	enhancer	molregno	1237818	[O-][S+]1(=O)N(Cc2cccc(Cl)c2)C(COc3c(Cl)cccc13)c4ccccc4	7902	2
1502395	predicted	4.35803867192686	2.68699772948353	inhibitor	molregno	1502395	COc1ccc(OC)c2c1c(cn2Cc3ccc(Cl)cc3Cl)C(=O)\C=C(/O)\C(=O)O	9037	2
1587593	predicted	4.66810013392567	3.03125886867242	inhibitor	molregno	1587593	COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(n3c4ccc(Cl)cc24)C(F)(F)F)c1C	9363	5
1626564	predicted	4.36928208407893	2.52220733231804	inhibitor	molregno	1626564	COc1ccc(CSC2=NC(=C(C)C(=O)N2)C(C#N)c3c(F)cccc3Cl)cc1	9516	4
2005287	predicted	4.74360571517285	2.81249377579148	inhibitor	molregno	2005287	NCC1(CC1)c2ccc(cc2)c3c(O)cc(Cl)c4NC(=O)c5sccc5c34	11095	2
1843930	predicted	3.79473516569458	5.81550106926551	enhancer	molregno	1843930	COc1ccc(Cn2ncc3c2NC(=O)CC34C(=O)Nc5ccc(Cl)cc45)cc1	10014	3
2085486	predicted	4.61876881121179	2.56989282711405	inhibitor	molregno	2085486	C[C@H](Nc1nc(N)nc(N)c1C#N)C2=Nc3cccc(Cl)c3C(=O)N2c4ccccc4	11572	3
190356	predicted	4.521	3.11965574916667	inhibitor	molregno	190356	OC(=O)c1cccc(Cc2cc(Cl)cc(Cc3ccccc3O)c2O)c1O	122	4
530109	predicted	5.35355555555556	3.04578768768615	inhibitor	molregno	530109	Cc1cc(C)c(C(=O)Nc2n[nH]c3nnc(cc23)c4cccc(F)c4F)c(C)c1	3981	2
1519189	predicted	4.68475781693193	3.26022261646743	inhibitor	molregno	1519189	FC(F)(F)c1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc3ncns3)c(c1)C4CCOCC4	9081	2
748988	actual	3	5.05217801166507	enhancer	molregno	748988	COC(=O)C(NC(=O)c1ccccc1C)(Nc2ncc(s2)S(=O)(=O)c3ccc(cc3)[N+](=O)[O-])C(F)(F)F	6059	12
1354966	predicted	4.31050324670194	3.37249983537698	inhibitor	molregno	1354966	CCCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F	8593	5
1355145	predicted	4.78806458399166	3.39367211643858	inhibitor	molregno	1355145	CCNC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4nc(cc4C)C(F)(F)F	8593	5
2026586	predicted	3.06064586448021	5.29113091667127	enhancer	molregno	2026586	Cc1nc2ccc(nc2n3c(nnc13)c4cc(ccc4F)C5(O)CCOCC5)C(F)(F)F	11234	3
2026610	predicted	3.04775058154454	5.44367894285922	enhancer	molregno	2026610	Cc1nc2ccc(nc2n3c(nnc13)c4cc(OC5CCOCC5O)ccc4F)C(F)(F)F	11245	3
2026609	predicted	3.04775058154454	5.38038551383194	enhancer	molregno	2026609	Cc1nc2ccc(nc2n3c(nnc13)c4cc(OC5COCCC5O)ccc4F)C(F)(F)F	11245	3
2080775	predicted	4.38893785492941	3.2552302277477	inhibitor	molregno	2080775	Nc1cc(nc(N)n1)c2ccncc2NC(=O)c3nc(ccc3N)c4ccccc4F	9211	4
1557991	predicted	3.34688631789942	5.29614449115546	enhancer	molregno	1557991	C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)c3ncn4cc(F)ccc34)C(=O)N5CC(C5)C#N	9196	4
1742273	predicted	4.67975	3.0050241615209	inhibitor	molregno	1742273	CS(=O)(=O)O.NC(=O)Cc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	2127	2
1742273	predicted	4.67975	3.0050241615209	inhibitor	molregno	1742273	CS(=O)(=O)O.NC(=O)Cc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	2127	2
175959	predicted	4.32683340240798	3.22511745397797	inhibitor	molregno	175959	CC(=O)c1ccc(cc1)N=C2c3ccccc3Nc4cc(N)ccc24	1594	2
563901	predicted	5.3235	3.04354570532965	inhibitor	molregno	563901	CC(=O)\C=C\c1ccc(Nc2ccnc3ccc4[nH]ccc4c23)cc1	3851	3
25811	predicted	5.30724368686869	3.00939589862923	inhibitor	molregno	25811	CC(=O)Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	1490	35
74835	predicted	5.28563235294118	3.58406910131792	inhibitor	molregno	74835	CC(=O)Nc1cccc(Nc2c3ccccc3nc4ccccc24)c1	1541	5
75879	predicted	5.3235	3.31929650508135	inhibitor	molregno	75879	CC(=O)Nc1ccccc1Nc2c3ccccc3nc4ccccc24	1519	2
967182	actual	3	8.99995656838041	enhancer	molregno	967182	Cc1ccc(cc1)c2nc(Nc3cccc(O)c3)c4ccccc4n2	3643	12
990164	actual	3	8.99995656838041	enhancer	molregno	990164	COc1ccccc1c2c3CCc4ccccc4c3nc(N)c2C#N	4785	21
946470	actual	5.614	2.00043451177402	inhibitor	molregno	946470	O=C(Cc1ccccc1)NNc2c3ccccc3nc4ccccc24	4991	12
2041757	predicted	3	5.02396899078597	enhancer	molregno	2041757	O=C1C2=C(CCC2)Nc3c(c4ccccc4)c(nn13)c5ccccc5	6001	2
208546	predicted	4.33364474860294	2.57406931404484	inhibitor	molregno	208546	NC(=N)c1cc2cc([nH]c2cc1O)c3cccc(c3O)c4ccccc4	595	7
755416	predicted	7.878	2.00043451177402	inhibitor	molregno	755416	CC(=NNc1ccc(cc1)C(=O)O)c2ccc3Sc4ccccc4Nc3c2.OS(=O)(=O)O	4897	2
1687227	actual	7.878	2.00043451177402	inhibitor	molregno	1687227	C\C(=N/Nc1ccc(cc1)C(=O)O)\c2ccc3Sc4ccccc4Nc3c2.OS(=O)(=O)O	4897	34
1116733	predicted	7.878	2.18020744967167	inhibitor	molregno	1116733	C\C(=N\Nc1ccc(cc1)C(=O)O)\c2ccc3Sc4ccccc4Nc3c2.OS(=O)(=O)O	4897	12
630264	predicted	4.82075	3.52466084921365	inhibitor	molregno	630264	Cc1c(sc2ccc(Cc3cccc(c3)C(=O)O)cc12)c4ccnc(N)n4	4390	2
777869	predicted	4.57694043032236	2.87127426080194	inhibitor	molregno	777869	CC(=NNc1cccc(c1)C(=O)O)c2ccc3Sc4ccccc4Nc3c2	4897	2
1686444	predicted	4.57694043032236	3.22414498626055	inhibitor	molregno	1686444	C\C(=N/Nc1cccc(c1)C(=O)O)\c2ccc3Sc4ccccc4Nc3c2	4897	23
817921	predicted	4.5641978622336	2.37291326394387	inhibitor	molregno	817921	CC(=NNc1ccc(cc1)C(=O)O)c2ccc3Sc4ccccc4Nc3c2	4897	2
1950634	predicted	3.07128556662677	5.42895761740615	enhancer	molregno	1950634	COc1cccc(c1)c2cncc(c2)C(=O)N3CC(=O)Nc4ccccc34	10766	2
345232	predicted	4.36705274854187	3.2443988498976	inhibitor	molregno	345232	Nc1ccc2[nH]c(cc2n1)c3cc(CC(=O)O)cc(c3O)c4ccccc4	2654	2
345288	predicted	5.19656714551855	2.88952417808569	inhibitor	molregno	345288	N\C(=N\O)\c1ccc2[nH]c(cc2c1)c3cccc(c3O)c4ccccc4O	595	4
231305	predicted	3.07965707617015	5.30723177686693	enhancer	molregno	231305	C[C@H](NC(=O)\C=C\c1ccnc2ccccc12)C3=Nc4scc(C)c4C(=O)O3	75	2
685872	predicted	3.09787689046455	5.0983976544685	enhancer	molregno	685872	COc1cccc(c1)c2csc(N\N=C(/C)\C3=Cc4ccccc4OC3=O)n2	4489	3
858926	predicted	5.00349090373796	2.85079345940563	inhibitor	molregno	858926	CCOc1cc(ccc1O)c2cc(C(=O)O)c3c([nH]nc3n2)c4ccccc4	7032	3
2052236	predicted	3.03892135362528	5.03303256011344	enhancer	molregno	2052236	CS(=O)(=O)c1ccc(NC(=O)Nc2ccc3NC(=O)\C(=C/c4cccs4)\c3c2)cc1	11352	2
573469	predicted	3.0367910750587	5.13117626318032	enhancer	molregno	573469	COC(=O)[C@@H](NC(=O)c1cc(COc2cccc3ncsc23)on1)c4ccccc4	4012	4
573460	predicted	3.02692571964753	5.20301067409034	enhancer	molregno	573460	COC(=O)[C@@H](NC(=O)c1cc(COc2ccc3ncsc3c2)on1)c4ccccc4	4012	5
630060	predicted	3.59998432936755	5.82382074369659	enhancer	molregno	630060	C(Nc1ccccc1c2oc(Nc3ccc4OCOc4c3)nn2)c5cccnc5	4345	2
1280315	predicted	4.33331180202779	3.08093942722078	inhibitor	molregno	1280315	COC(=O)c1cccc(NC(=O)Nc2ccc(cc2)c3ccnc4[nH]cnc34)c1	8046	2
1681992	actual	3	5.17609125905568	enhancer	molregno	1681992	COc1ccc(\C=N\NC(=O)C2=NN(C(=O)c3c(N)scc23)c4ccccc4)cc1	3500	44
1021604	actual	3	6.00479888288177	enhancer	molregno	1021604	Cn1cnnc1Sc2ccc(\C=C(/CCC(=O)O)\c3nc4ccccc4s3)cc2[N+](=O)[O-]	6466	6
809744	actual	3	5.21260809288144	enhancer	molregno	809744	CN1N(C(=O)C(=C1C)NC(=O)CN2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-])c4ccccc4	7836	3
746919	actual	3	5.82557590031178	enhancer	molregno	746919	O=C(CN\C=C/C(=O)c1ccc2ccccc2c1)c3ccccc3	5029	15
162805	predicted	4.45503965117631	2.67411890873188	inhibitor	molregno	162805	Cc1ccc2cc(oc2c1C)c3ccc([nH]3)c4ccc(cc4)C(=O)O	136	4
162754	predicted	4.57780308028001	2.2439159369136	inhibitor	molregno	162754	Cc1cc(C)c2oc(cc2c1)c3ccc([nH]3)c4ccc(cc4)C(=O)O	136	4
790128	actual	5.295	2.00043451177402	inhibitor	molregno	790128	Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1	6431	3
1752941	predicted	5.03175	2.3121651745625	inhibitor	molregno	1752941	OC(=O)c1cc(ccc1O)n2c3CCCCc3cc2c4ccc(Br)cc4	9677	2
1226049	predicted	3	6.48431199883743	enhancer	molregno	1226049	[O-][S+]1(=O)N(Cc2ccccc2)C(COc3cc(Br)ccc13)c4ccccc4	7902	2
859643	predicted	3	5.35030546284704	enhancer	molregno	859643	CCCN(C(=O)c1noc2c1COc3ccc(C)cc23)c4ccc(Cl)c(Cl)c4	4696	4
1112236	predicted	3.23221796561548	5.2301808322877	enhancer	molregno	1112236	COc1ccc2OC(=O)C(=Cc2c1)C(=O)N3CCN(CC3)c4cc(Cl)ccc4Cl	7277	5
1796515	predicted	3.07607081869009	5.12645734495045	enhancer	molregno	1796515	Clc1cccc(N2CCN(CC2)C(=O)COC3=CC(=O)Oc4ccccc34)c1Cl	9231	3
1567090	predicted	3.04226156593894	5.14528084106562	enhancer	molregno	1567090	Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)COC3=CC(=O)Oc4ccccc34	9231	3
824636	actual	3	5.03476210625921	enhancer	molregno	824636	OC(C[S+]([O-])Cc1ccccc1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3	4836	13
771138	actual	3	5.38886035082012	enhancer	molregno	771138	Fc1cccc(Cl)c1C(N(C2CC2)C(=O)c3csnn3)C(=O)NCc4ccccc4	4912	7
1617898	predicted	4.28255453264595	2.58898840461726	inhibitor	molregno	1617898	OC(=O)Cc1ccc(Nc2nc(nc3CCCSc23)c4ccc(Cl)cc4)cc1	9486	3
988520	predicted	6.203	2.00043451177402	inhibitor	molregno	988520	Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(Cl)cc4c3C)cc2)c1C	4876	18
1361240	predicted	4.32762815077426	3.80256707877627	inhibitor	molregno	1361240	Cl.Cl.Clc1c(sc2cc(ccc12)C3=NCCN3)C(=O)Nc4ccc(cc4)C5=NCCN5	4343	6
1752942	predicted	4.46325	2.00043451177402	inhibitor	molregno	1752942	OC(=O)c1cc(ccc1O)n2c3CCCCc3cc2c4ccc(Cl)cc4	9677	2
2074671	predicted	4.2806462173523	2.83289512882945	inhibitor	molregno	2074671	Cc1nc(sc1COc2ccc3C(CC(=O)O)COc3c2)c4ccc(Cl)cc4	11475	2
564416	predicted	4.38631616237	2.74419132373213	inhibitor	molregno	564416	Fc1ccc(cc1)C(CCNC(=O)c2cccnc2)c3ccc(F)cc3	3875	3
2005258	predicted	4.35858130057665	3.57388730603585	inhibitor	molregno	2005258	CC(N(C)C)c1ccc(cc1)c2c(O)c(F)c(F)c3NC(=O)c4sccc4c23	11096	2
49045	predicted	3.02300066962833	5.39760168517587	enhancer	molregno	49045	OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCNC(CF)C4)c(F)cc3C1=O	1162	7
428198	predicted	3.13758281962274	5.79887546119443	enhancer	molregno	428198	Nc1ncnc2NCCC(=Nc12)c3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3	3291	4
2027891	predicted	3.18753063169585	5.3638310500251	enhancer	molregno	2027891	FC(F)(F)CNC(=O)Nc1cccc(c1)c2cnc3cc(ccn23)c4nnc(NC5CC5)s4	10898	3
257605	predicted	4.44388620567894	2.41003304670957	inhibitor	molregno	257605	Cc1cc(ccc1NC(=O)C2=C(CCC2)C(=O)O)c3cccc(OC(F)(F)F)c3	190	2
2053324	predicted	4.41130335559757	3.22986740060105	inhibitor	molregno	2053324	CCCc1c(OC)ccc2c(n[nH]c12)c3cnc(s3)c4ccc(C(=O)O)c(F)c4	11370	6
615893	predicted	3.13469352537035	5.23088607682296	enhancer	molregno	615893	Cc1ccc(cc1)\N=C(\Cc2ccc(F)cc2)/c3ccc(O)c(O)c3	3446	2
1574069	predicted	3.01018566081966	5.14844622312593	enhancer	molregno	1574069	Cc1cccc2c(NCc3ccccc3)c4ccccc4nc12	9287	3
2080177	predicted	4.33425	2.67074942502452	inhibitor	molregno	2080177	COc1c(c(C)nn1c2ccccc2)c3ccc4ccccc4c3	8757	2
672257	predicted	4.30755225600208	3.52516338385502	inhibitor	molregno	672257	CCOc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	5541	26
75726	predicted	4.29070715568053	3.1350743117066	inhibitor	molregno	75726	CCOc1ccccc1Nc2c3ccccc3nc4ccccc24	1470	2
1574066	predicted	4.29388572887576	3.72368393228425	inhibitor	molregno	1574066	COc1ccc2nc3ccccc3c(NCc4ccccc4)c2c1	9288	3
1223161	predicted	4.5700720050042	3.08001470406709	inhibitor	molregno	1223161	OC(Cc1ccccc1)c2nc(c[nH]2)c3ccc4ccccc4c3	7877	3
850096	predicted	5.558	2.00043451177402	inhibitor	molregno	850096	Cl.Oc1ccc(CCNc2c3ccccc3nc4ccccc24)cc1O	1840	30
850096	predicted	5.558	2.00043451177402	inhibitor	molregno	850096	Cl.Oc1ccc(CCNc2c3ccccc3nc4ccccc24)cc1O	1840	30
999842	predicted	4.45848636291966	3.06755016481075	inhibitor	molregno	999842	CC(=O)C1=C(OC(=C(C#N)C1c2ccccc2C)N)c3ccccc3	5558	8
1611007	predicted	4.559	3.14363241949427	inhibitor	molregno	1611007	COc1ccc(c(OC)c1)c2cnc3[nH]cc(c4ccccc4)c3c2	4620	2
1611016	predicted	4.56990150623051	3.45085385084519	inhibitor	molregno	1611016	COc1cccc(c1)c2cnc3[nH]cc(c4cccc(OC)c4)c3c2	9454	2
1428756	predicted	4.5744814304838	3.76858079411127	inhibitor	molregno	1428756	O=C1CCc2cc(c(OCc3ccccc3)cc2N1)c4cccnc4	8796	5
746460	actual	4.889	2.00043451177402	inhibitor	molregno	746460	O=C(Nc1ccccc1)C2Cc3ccccc3CN2C(=O)c4occc4	5875	12
796126	predicted	4.962	2.00043451177402	inhibitor	molregno	796126	[Na+].[O-]S(=O)(=O)c1ccc(cc1)N2N=C(CC2c3ccccc3)c4ccccc4	2558	19
1142641	predicted	3	5.12431844718848	enhancer	molregno	1142641	CC(C)[C@]1(OC(=O)NC1=O)C2=CC=C(NC2=O)c3ccc4ccccc4c3	7462	2
1142640	predicted	3	5.12431844718848	enhancer	molregno	1142640	CC(C)[C@@]1(OC(=O)NC1=O)C2=CC=C(NC2=O)c3ccc4ccccc4c3	7462	2
2036789	predicted	4.40421017414851	2.11609949686532	inhibitor	molregno	2036789	OC(=O)c1ccc(cc1O)n2cc(C#N)c3ccc(OCC4CCC4)cc23	10910	2
589936	predicted	3	5.01778417691252	enhancer	molregno	589936	CN(C)C1=C(N(C(=O)C)c2ccc(cc2)C(=O)O)C(=O)c3ccccc3C1=O	4131	2
993287	actual	3	5.17609125905568	enhancer	molregno	993287	OC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c4ccccc4C2=O)cc1	5974	14
423029	predicted	3.15104993583979	5.04502881773691	enhancer	molregno	423029	Cc1ccc(cc1)S(=O)(=O)n2cc(c3ccccc23)[C@@]4(O)C[C@H](CC#N)OC4=O	3171	9
856174	actual	3	8.99995656838041	enhancer	molregno	856174	Cc1cc(C)cc(NC(=O)C(OC(=O)c2oc(cc2)[N+](=O)[O-])c3ccccc3)c1	6111	12
737516	actual	3	5.06963592814139	enhancer	molregno	737516	COc1ccc(C)cc1NC(=O)C(OC(=O)c2oc(cc2)[N+](=O)[O-])c3ccccc3	6111	14
541362	predicted	4.75106372399267	2.65999156350415	inhibitor	molregno	541362	Cl.Cc1ccccc1Nc2nc(Nc3ccccc3)c4ccccc4n2	1030	6
19260	predicted	5.02725016740708	2.87497035399057	inhibitor	molregno	19260	Cc1ccc(Nc2nc(Nc3ccccc3)c4ccccc4n2)cc1	1586	2
153040	predicted	4.48908218694001	3.20174522833762	inhibitor	molregno	153040	Cc1ccccc1Nc2nc(Nc3ccccc3)c4ccccc4n2	1030	3
2095873	predicted	3.30002368168687	5.09688965773387	enhancer	molregno	2095873	CC(=O)Nc1ccc2cncc(c3ccc(cc3)c4cnn(C)c4)c2c1	11675	3
945311	predicted	5.27	2.00043451177402	inhibitor	molregno	945311	CC1=NN(Cc2ccccc2)C(=O)C1C(C(C#N)C#N)c3ccccc3	6459	16
2086021	predicted	4.827	2.82557906679611	inhibitor	molregno	2086021	Nc1cccc(c1)c2cccc(c2)c3c(N)[nH]nc3c4ccc(O)cc4	11567	7
2086022	predicted	4.28943143189064	2.75054805757711	inhibitor	molregno	2086022	Nc1cccc(c1)c2cc(ccc2O)c3c(N)[nH]nc3c4ccc(O)cc4	11567	2
1023639	actual	3	5.12240640009291	enhancer	molregno	1023639	Cn1c(SCc2cnc(s2)c3ccccc3)nnc1C4COc5ccccc5O4	248	7
958016	actual	3	8.99995656838041	enhancer	molregno	958016	O=C(Nc1ccc2nc(c3cccs3)c(nc2c1)c4cccs4)N5CCOCC5	5269	25
1325097	actual	3	5.34748739690298	enhancer	molregno	1325097	Cc1cc(C)c(cc1C)S(=O)(=O)\N=C/2\C=C(Sc3nc[nH]n3)C(=O)c4ccccc24	4150	61
1102717	actual	3	5.2498774732166	enhancer	molregno	1102717	CC(C)c1ccc(cc1)S(=O)(=O)\N=C/2\C=C(Sc3nc[nH]n3)C(=O)c4ccccc24	4150	62
775499	predicted	3.00118592467953	5.13196776975163	enhancer	molregno	775499	O=C(CCc1oc(Cc2ccc3OCOc3c2)nn1)NCc4nc5ccccc5s4	4903	9
987205	predicted	4.36097098905994	2.55492719245501	inhibitor	molregno	987205	COc1cc(\C=C\2/C(=O)N=C3SN=C(N3C2=N)S(=O)(=O)C)ccc1OS(=O)(=O)c4ccc(C)cc4	5223	18
769342	predicted	4.40671554758705	2.57433629777816	inhibitor	molregno	769342	CCOc1cc(\C=C\2/C(=O)N=C3SN=C(N3C2=N)S(=O)(=O)C)ccc1OS(=O)(=O)c4ccccc4	5223	12
1014720	predicted	3	5.08539721633831	enhancer	molregno	1014720	CN(C)c1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4cccnc4s3	6879	3
1999371	predicted	3.00571968632008	5.45944692611851	enhancer	molregno	1999371	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccccn3)c2)c4cncnc14	11068	2
1998997	predicted	3.0603273683588	5.0733197646325	enhancer	molregno	1998997	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4cc(nn4C)C(=O)NCc5cccs5	11006	2
2014428	predicted	4.38893785492941	3.86019820149631	inhibitor	molregno	2014428	Cc1nc2cc(ccc2[nH]1)n3ncc(C(=O)c4cc5ccc(cc5[nH]4)S(=O)(=O)C)c3N	11053	4
1998986	predicted	4.96943937264017	3.39775930420716	inhibitor	molregno	1998986	Cc1noc(n1)c2cc3nc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NCc5ccncc5	11004	2
1510687	predicted	3.19842535131122	6.30323893535407	enhancer	molregno	1510687	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ncnc34)n5cncn5	3061	3
1510686	predicted	3.24900857177253	6.30323893535407	enhancer	molregno	1510686	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ncnc34)n5nccn5	3061	2
1951600	predicted	4.4802759148019	2.4683665783843	inhibitor	molregno	1951600	COc1c2C=CC(C)(C)Oc2cc3OC(=O)C(=C(O)c13)c4ccc(O)cc4	10767	2
818763	predicted	3.09247286691655	5.50512927863566	enhancer	molregno	818763	COc1cc2CC3(OC(C4=C(O3)C=C(C)OC4=O)c2cc1OC)c5ccsc5	6745	5
1331968	predicted	3.16312815077426	6.25732462419249	enhancer	molregno	1331968	COc1ccc2C(C3=C(COC3=O)Oc2c1)c4cc(OC)c5OCOc5c4OC	6787	2
835306	predicted	3.16114769111899	6.15415452315538	enhancer	molregno	835306	COc1cc(cc(OC)c1OC)C2C3=C(COC3=O)Oc4cc5OCOc5cc24	6787	77
200698	predicted	3.09469138213315	5.07692327979684	enhancer	molregno	200698	Cc1noc(n1)c2nnc3c4C5CCC(CC5)c4c(OCc6ccccc6Br)nn23	1227	7
262913	predicted	4.34568937264017	2.00043451177402	inhibitor	molregno	262913	OC(=O)[C@H](Cc1ccc(cc1)C#N)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3cc(Cl)cc(Cl)c3	186	3
1732293	predicted	4.28297774854187	3.37086179212559	inhibitor	molregno	1732293	Fc1ccc(Nc2ncnc3sc(NC(=O)\C=C\CN4CCC(F)(F)CC4)cc23)cc1Cl	9635	7
1515594	predicted	3	5.258208561945	enhancer	molregno	1515594	Fc1ccc(\C=C\C(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1	9045	4
497246	predicted	3.09739893731536	5.52299552264158	enhancer	molregno	497246	Fc1cccc2\C(=N/OCc3cccc(Cl)c3)\C(Cn4ccnc4)CCc12	3771	4
1958558	predicted	4.38823500216801	2.3419395795257	inhibitor	molregno	1958558	OC(=O)[C@@H]1CC[C@H](CC1)c2cc3cccnc3c(n2)c4cccc(Cl)c4	10797	3
2005292	predicted	4.35858130057665	3.80710388255053	inhibitor	molregno	2005292	C[C@@H](N(C)C)c1ccc(cc1)c2c(O)cc(Cl)c3NC(=O)c4sccc4c23	11096	2
2005383	predicted	4.35858130057665	3.56609847969712	inhibitor	molregno	2005383	CCC(CN)c1ccc(cc1)c2c(O)cc(Cl)c3NC(=O)c4sccc4c23	11095	2
2005353	predicted	4.35858130057665	3.11047677752736	inhibitor	molregno	2005353	CC(C)(CN)c1ccc(cc1)c2c(O)cc(Cl)c3NC(=O)c4sccc4c23	11095	2
2005306	predicted	4.35858130057665	3.29628979224185	inhibitor	molregno	2005306	CC[C@H](NC)c1ccc(cc1)c2c(O)cc(Cl)c3NC(=O)c4sccc4c23	11096	2
382169	predicted	3	6.32806113303167	enhancer	molregno	382169	COc1cc2c(\C=C/3\C(=O)Nc4cc(C)c(O)cc34)c(Cl)n(C)c2cc1C	2928	3
917445	actual	3	5.43195909596147	enhancer	molregno	917445	COc1ccc(cc1OC)C2=NOC(COc3ccc(Cl)c4cccnc34)C2	5063	7
195518	predicted	4.29873086347316	3.1420830905441	inhibitor	molregno	195518	CCCCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccncc4.CS(=O)(=O)O	1950	8
195378	predicted	4.29873086347316	3.24626926691042	inhibitor	molregno	195378	CCCCC(N1NC(=O)c2nc3cc(Cl)ccc3c(O)c2C1=O)c4ccccn4.CS(=O)(=O)O	1950	8
974328	predicted	3.00493257112421	5.16092077403256	enhancer	molregno	974328	Oc1nc(nc2c1nnn2Cc3occc3)C4CCN(CC4)C(=O)c5ccccc5Cl	6511	10
1199135	predicted	3.10614805086087	5.09829002903015	enhancer	molregno	1199135	CCc1ccc(Oc2ccc(cn2)\C(=N\O)\NCc3c(F)cccc3F)cc1	7685	2
1201509	predicted	3.10614805086087	5.30054246174886	enhancer	molregno	1201509	CCOc1ccccc1CN\C(=N/O)\c2cccnc2Oc3c(F)cccc3F	7680	2
840597	actual	3	5.06963592814139	enhancer	molregno	840597	CCc1cccc(CC)c1NC(=O)\C(=C\c2ccccc2C(F)(F)F)\C#N	4973	20
2027949	predicted	3	5.0833205279313	enhancer	molregno	2027949	CNc1nc(ncc1N)c2ccn3c(cnc3c2)c4cccc(NC(=O)NCC(F)(F)F)c4	10898	3
823068	actual	5.777	2.00043451177402	inhibitor	molregno	823068	Fc1ccccc1C(=O)NCC(N2CCc3ccccc23)c4occc4	5861	8
2011334	predicted	3	6.4029253349902	enhancer	molregno	2011334	Cc1cc(C)c(C)c(Oc2ccc(F)cc2C(=O)NC3=CC(=O)NC=C3)c1	11155	2
584885	actual	3	8.99995656838041	enhancer	molregno	584885	CCCNC1=C(N(C(=O)C)c2cccc(F)c2)C(=O)c3ccccc3C1=O	4131	27
2030471	predicted	3.00228787452803	5.06321447034058	enhancer	molregno	2030471	Nc1ncc(cn1)c2ccc(cc2F)c3ccccc3C(=O)N4CCS(=O)(=O)CC4	11216	2
1991560	predicted	3.19325031801593	5.82753789212658	enhancer	molregno	1991560	COc1cc(ccn1)c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(F)cc4)ncc23	11149	2
1987723	predicted	3.22381616237	5.82753789212658	enhancer	molregno	1987723	COc1cncc(c1)c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(F)cc4)ncc23	11149	2
1987564	predicted	4.58817470617885	4.2014622471781	inhibitor	molregno	1987564	C[C@@H](NC(=O)Nc1cc2[nH]nc(C3=CN(C)C(=O)C=C3)c2cn1)c4ccc(F)cc4	11149	2
1995901	predicted	3.22381616237	5.82753789212658	enhancer	molregno	1995901	COc1cc(F)ccc1CNC(=O)Nc2cc3[nH]nc(c4ccnc(C)c4)c3cn2	11158	2
1991731	predicted	3.22381616237	5.82753789212658	enhancer	molregno	1991731	COc1cccc(F)c1CNC(=O)Nc2cc3[nH]nc(c4ccnc(C)c4)c3cn2	11158	2
1991593	predicted	3.22381616237	5.9513427613297	enhancer	molregno	1991593	Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)N[C@H](CO)c4ccc(F)cc4)ncc23	9135	2
1991732	predicted	3.22381616237	5.81446285381652	enhancer	molregno	1991732	COC[C@H](NC(=O)Nc1cc2[nH]nc(c3ccc(F)cc3)c2cn1)c4ccccn4	9135	2
1995881	predicted	3.22381616237	5.81446285381652	enhancer	molregno	1995881	COC[C@@H](NC(=O)Nc1cc2[nH]nc(c3ccc(F)cc3)c2cn1)c4ccccn4	9135	2
238180	predicted	5.15368540705996	2.57058655161871	inhibitor	molregno	238180	Cc1cccc2c(Nc3cc(N)cc(CO)c3)c4ccccc4nc12	1799	2
459342	predicted	4.3865	3.38449390542488	inhibitor	molregno	459342	CC1(CC2c3ccccc3C1c4ccccc24)C(=O)Nc5ncc[nH]5	3689	2
144091	predicted	5.3235	2.40527307340261	inhibitor	molregno	144091	CNc1ccc(Nc2c3ccccc3nc4ccccc24)cc1OC	893	3
238178	predicted	4.28782293972262	3.41101337321055	inhibitor	molregno	238178	COc1cccc2c(Nc3cc(N)cc(CO)c3)c4ccccc4nc12	1799	2
950952	predicted	3.00297355983232	4.98997665554435	enhancer	molregno	950952	CCOC(=O)c1ccc(CSc2nnc3cc(C)c4ccccc4n23)cc1	4937	7
2061062	predicted	4.30288330788854	3.04563722938223	inhibitor	molregno	2061062	OC[C@@H](Nc1ncnc2sc(cc12)c3cccc(CO)c3)c4ccccc4	10065	2
772229	actual	3	8.99995656838041	enhancer	molregno	772229	CCCCNC(=O)c1ccc2nc(c3occc3)c(nc2c1)c4occc4	5382	43
1589837	predicted	3.07356074296352	5.01881907207903	enhancer	molregno	1589837	COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]4N(C)c5ccccc5C(=O)N14	9377	5
1589838	predicted	3.07100511300482	5.01881907207903	enhancer	molregno	1589838	COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]4N(C)c5ccccc5C(=O)N14	9377	5
232752	predicted	3.0590392410174	5.15469639259489	enhancer	molregno	232752	COc1ccc(cc1)[C@H]2N3[C@H](Cc4c2[nH]c5ccccc45)C(=O)N(C)C3=O	1157	2
232628	predicted	3.0590392410174	5.20949614320775	enhancer	molregno	232628	COc1ccc(cc1)C2N3[C@H](Cc4c2[nH]c5ccccc45)C(=O)N(C)C3=O	1157	3
1017283	predicted	3	5.52150065600032	enhancer	molregno	1017283	CCC(C)NC(=O)c1ccc2nc(c3occc3)c(nc2c1)c4occc4	5382	11
403311	predicted	4.55338179623597	3.88701313903423	inhibitor	molregno	403311	Nc1ccc(nc1)c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2	3055	2
552190	predicted	4.34625	2.48893393120498	inhibitor	molregno	552190	Br.COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24	789	3
705645	actual	4.795	2.00043451177402	inhibitor	drug	AMSACRINE HYDROCHLORIDE	Cl.COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24	789	41
705645	actual	4.795	2.00043451177402	inhibitor	drug	AMSACRINE HYDROCHLORIDE	Cl.COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24	789	41
410912	predicted	4.69594349815004	3.61035136967057	inhibitor	molregno	410912	OC(=O)C1CCN(CC1)C(=O)c2cccc3c2Cc4c3n[nH]c4c5ccsc5	3097	4
1009587	actual	3	5.30756086282294	enhancer	molregno	1009587	[O-][N+](=O)c1ccccc1c2oc(cc2)C(=S)N3CCN(CC3)c4ccccc4	6172	11
1680961	actual	5.366	2.00043451177402	inhibitor	molregno	1680961	C\C(=N/NC(=O)c1ccc(O)c(O)c1)\CC(=O)Nc2ccc3ccccc3c2	2320	20
2095180	predicted	4.32910019435795	2.89799166969313	inhibitor	molregno	2095180	ONC(=O)C1CN(Cc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)N1	11671	2
837589	actual	3	5.05217801166507	enhancer	molregno	837589	Oc1cc2ccccc2cc1C(=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-]	4456	7
894615	actual	3	5.17609125905568	enhancer	molregno	894615	CC(N1c2cccc3cccc(c23)S1(=O)=O)C(=O)Nc4cccc(NC(=O)C)c4	7072	2
1342854	predicted	3	5.13140176100364	enhancer	molregno	1342854	[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)N(CCc2ccccc2)Cc3ccccc3	8522	2
199810	predicted	5.19890499327317	2.92238446659336	inhibitor	molregno	199810	CCc1c(Cc2ccccc2[N+](=O)[O-])n3cccc(OCC(=O)O)c3c1C(=O)C(=O)N	43	2
1440836	predicted	4.4908926299173	3.17475491506549	inhibitor	molregno	1440836	COc1ccc(cc1)C2(N=C(C)C(=N2)N)c3cccc(c3)c4cncnc4	8827	3
51772	predicted	5.20907016611114	3.31653245499162	inhibitor	molregno	51772	CNC(=O)c1ccc(Nc2c3ccc(N)cc3nc4cc(N)ccc24)cc1	1886	3
423860	predicted	4.28462488918953	3.06843479382118	inhibitor	molregno	423860	COc1ccc(cc1)c2ccc(c3cccc(c3)C#N)n2CC(=O)NC(=N)N	3174	2
764427	actual	3	5.01737409606942	enhancer	molregno	764427	CN(Cc1ccccc1)c2nnc(NC(=O)c3c(C)onc3c4ccccc4)s2	5238	10
842933	actual	3	4.98262590393058	enhancer	molregno	842933	COc1cccc(CNC(=O)Cc2csc(Nc3nc(S)nc4ccccc34)n2)c1	6366	4
2043604	predicted	4.47719687155616	2.76696522241955	inhibitor	molregno	2043604	C[C@H]1CCCN1c2nc3cc(C(=O)O)c(O)cc3nc2c4ccc5[nH]ncc5c4	11293	2
2028579	predicted	4.42779352344645	3.06851978531077	inhibitor	molregno	2028579	COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c4cccnc4)c1	7048	2
1839409	predicted	4.76972013061138	2.97813397869135	inhibitor	molregno	1839409	COc1ccc(cc1)c2nc3N(C(=O)Nc3c(n2)C(=O)N)c4ccc(OC)c(OC)c4	10060	4
915468	actual	3	5.45425837176016	enhancer	molregno	915468	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2c(cnn2c3ccccc3)C(=O)N4CCOCC4	6576	5
1758960	predicted	3	5.41920796860822	enhancer	molregno	1758960	COc1ccnc2c1nc(CCN3C(=O)N(C)c4nccnc34)n2c5ccccc5	9804	3
2079429	predicted	4.39249191512053	3.24886863440982	inhibitor	molregno	2079429	CCCCn1c2C=C(OC(=O)c2c3ccccc13)c4ccccc4	11517	2
257725	predicted	4.6594826118463	3.25582364424638	inhibitor	molregno	257725	NCC(=C(c1ccc(O)cc1)c2ccc(O)cc2)c3ccccc3	1622	8
1752930	predicted	4.53375	2.00043451177402	inhibitor	molregno	1752930	OC(=O)c1cc(ccc1S)n2c3CCCCc3cc2c4ccccc4	9677	2
623748	predicted	4.34821968632008	2.48515142374211	inhibitor	molregno	623748	OC1CCCC2=C1C(=O)C(=CN2Cc3ccc(cc3)c4ccsc4)C(=O)O	4308	2
1082426	actual	4.684	2.00043451177402	inhibitor	molregno	1082426	Cc1ccc(Sc2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)C(=O)O)cc1C	2442	8
1303169	predicted	5.26775	4.23503193789371	inhibitor	molregno	1303169	[Cl-].COc1cc2c(cc1O)c(O)cc3c4cc(OC)c(OC)cc4c[n+](C)c23	8265	4
1606379	predicted	4.37077744607357	2.74728962600175	inhibitor	molregno	1606379	Cc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(c2)C(=O)O)cc1	2916	2
1606381	predicted	4.56000066962833	2.74728962600175	inhibitor	molregno	1606381	Cc1ccc(cc1)S(=O)(=O)Nc2ccc(Oc3ccccc3C)cc2C(=O)O	2916	2
980836	actual	3	5.43195909596147	enhancer	molregno	980836	O=C1C2C3CCC(C3)C2C(=O)N1c4ccc(OS(=O)(=O)c5ccccc5)cc4	5293	13
1272764	predicted	4.77513067557799	2.00043451177402	inhibitor	molregno	1272764	CC(C)[C@H](NS(=O)(=O)c1ccc2c(oc3ccc(cc23)c4cccs4)c1)C(=O)O	7918	2
277677	predicted	4.79632201749419	2.32006539174166	inhibitor	molregno	277677	CC(=O)c1ccc(cc1)c2cc(NS(=O)(=O)c3ccc(C)cc3C)c(s2)C(=O)O	227	3
439546	predicted	3.02845488772663	5.62762315548162	enhancer	molregno	439546	Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)C2c4occc4)cc1	3194	2
627548	predicted	4.46246962745431	3.19615930211057	inhibitor	molregno	627548	COc1ccc2C(=CC(=O)Oc2c1OCCCCCC(=O)O)Nc3c(Cl)cncc3Cl	4365	2
2001727	predicted	3.52425	5.1508923344664	enhancer	molregno	2001727	NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc3cncc(Cl)c3)c4ccccc14	11136	2
1162630	predicted	4.51665934205271	2.71330306063507	inhibitor	molregno	1162630	CN(Cc1ccccc1Cl)c2ccc(cc2)C(=O)NCc3cccnc3	7545	2
1360376	predicted	3.07128556662677	5.28917026116102	enhancer	molregno	1360376	Clc1ccc(cc1)C2(CC2)C(=O)N3CCC(C3)c4c[nH]c5ncccc45	8617	2
1840642	predicted	3	5.35993879736789	enhancer	molregno	1840642	CC(=O)c1ccc(OCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1	10058	2
1201010	predicted	3.10614805086087	5.04939959496613	enhancer	molregno	1201010	CCOc1ccccc1CN\C(=N/O)\c2cccnc2Oc3ccc(Cl)cc3	7680	2
787563	actual	6.785	2.00043451177402	inhibitor	molregno	787563	Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)Nc3c(C)cccc3C)c1	5844	22
1246114	predicted	4.8325	3.86300910149519	inhibitor	molregno	1246114	Cc1ccc(C)c(NC(=O)CSC2=NC=C(C(=O)N2)S(=O)(=O)c3ccc(C)c(Cl)c3)c1	6128	2
741203	predicted	4.34191688987611	2.61357451664983	inhibitor	molregno	741203	Cc1ccc(CNC(=O)CSC2=NC=C(C(=O)N2)S(=O)(=O)c3ccc(C)c(Cl)c3)cc1	6128	3
1794032	predicted	3	5.05679530877674	enhancer	molregno	1794032	Clc1ccc(NC(=O)Nc2cccc(c2)c3cccc(n3)N4CCCC4)cn1	9949	3
877063	actual	3	5.14017870316504	enhancer	molregno	877063	CCCC(=O)NC(c1ccccc1Cl)c2c(O)ccc3ccccc23	5515	13
1411479	predicted	3.00726767082034	5.23231603161178	enhancer	molregno	1411479	CCCCCNC(=O)c1nc(oc1c2ccccc2)c3c(F)cccc3F	8709	2
874614	predicted	4.36213946157438	3.2776077664174	inhibitor	molregno	874614	CN(C)CCN1C(C(=C(O)C1=O)C(=O)c2ccc(F)cc2)c3ccccc3F	4762	5
1178374	predicted	4.42484584862281	3.77448243853421	inhibitor	molregno	1178374	Nc1ccc(CCNc2c(F)c(N)c3C(=O)C(=CN(C4CC4)c3c2F)C(=O)O)cc1	125	2
411622	predicted	4.29570808855085	3.11637832866468	inhibitor	molregno	411622	C[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]2C(=O)N(C)N=Cc3ccccc23	3106	7
411571	predicted	4.29570808855085	3.11637832866468	inhibitor	molregno	411571	C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)NC2C(=O)N(C)N=Cc3ccccc23	3106	7
230504	predicted	3.21646331540122	5.40818785416558	enhancer	molregno	230504	CNCCC(Oc1cccc2ccccc12)c3ccc(cc3)C(F)(F)F	1226	3
2009827	predicted	3.03538268362029	5.13224106764933	enhancer	molregno	2009827	OC1(c2ccccc2c3ccc(OCCN4CCCCC4=O)cc13)C(F)(F)F	11009	2
135735	predicted	3.44675	5.20263482486185	enhancer	molregno	135735	CNCc1cc(cc(C)n1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	125	7
769843	actual	7.87	2.00043451177402	inhibitor	molregno	769843	Cc1ccc(cc1)N2C(=O)C(CC(=O)Nc3cccc(F)c3)N(C4CC4)C2=O	972	9
1201763	predicted	3.16041934286852	5.85864549291578	enhancer	molregno	1201763	COc1ccccc1CN\C(=N/O)\c2ccc(C)nc2Oc3cccc(F)c3	7680	2
1832595	predicted	4.31406766309973	3.00859211094181	inhibitor	molregno	1832595	COC(=O)COc1ccc(Nc2nc(Nc3ccc(OCC(=O)N)cc3)ncc2F)cc1	10015	2
1832594	predicted	4.31406766309973	3.00859211094181	inhibitor	molregno	1832594	COC(=O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(=O)N)cc3)n2)cc1	10015	2
428116	predicted	3.06242470617885	5.22095570761211	enhancer	molregno	428116	Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)C3=Nc4c(N)ncnc4NCC3)c1	3291	4
1568875	predicted	4.3829375	2.54970659322937	inhibitor	molregno	1568875	OC(=O)c1ccc(NC(=O)c2cc3CCCC4CCCc(c2)c34)cc1F	9255	2
1162430	predicted	4.29335764682668	4.60094760899994	inhibitor	drug	CALINDOL	C[C@@H](NCc1cc2ccccc2[nH]1)c3cccc4ccccc34	7543	3
3634	predicted	4.8465	6.44717951602504	both	molregno	3634	C(Cc1c[nH]c2ccccc12)NCc3ccc4ccccc4c3	2166	4
673483	predicted	3.00571968632008	5.54619824405679	enhancer	molregno	673483	CCn1c2cc(OCc3ccccc3)ccc2c4ccnc(C)c14	9071	3
1296412	predicted	4.89732731903035	2.93084575626849	inhibitor	molregno	1296412	COc1cccc(c1)C(C)NC(=O)c2ccc(cc2)c3ccncc3	1678	28
847041	actual	4.677	2.00043451177402	inhibitor	molregno	847041	CC1CC(Nc2ccccc2)c3ccccc3N1C(=O)c4occc4	6103	7
796220	actual	6.332	2.00043451177402	inhibitor	molregno	796220	CC1CC(N(C(=O)c2occc2)c3ccccc3)c4ccccc4N1	6103	6
757353	actual	5.916	2.00043451177402	inhibitor	molregno	757353	O=C(NCC(N1CCc2ccccc12)c3occc3)c4ccccc4	5861	7
935321	actual	3	8.99995656838041	enhancer	molregno	935321	Cc1cc2cc(CNS(=O)(=O)c3ccc4ccccc4c3)ccc2n1C	5126	24
735210	predicted	3.18206896369555	5.08265887181018	enhancer	molregno	735210	COc1ccccc1NNC(=O)C(O)(c2ccccc2)c3ccccc3	7041	6
390834	predicted	3	5.24599692965691	enhancer	molregno	390834	COC(=O)c1c(C)c(sc1Nc2ccccc2)\C(=N\O)\c3ccc(C)cc3	2959	2
847627	actual	3	5.0871501757189	enhancer	molregno	847627	COc1ccc2c(CCc3c2onc3C(=O)Nc4ccc(OC)c(OC)c4)c1	5278	6
1500646	predicted	4.42865647598264	2.74509200047675	inhibitor	molregno	1500646	COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)\C=C\c3ccc(O)c(O)c3	2443	2
83149	predicted	4.373	2.37797337850481	inhibitor	molregno	83149	CCCOc1ccc2c(c1)C(=O)c3ccc(cc3S2(=O)=O)C4=NCCN4C(=O)C	1791	3
461934	predicted	3.11258201953293	6.35042993381141	enhancer	molregno	461934	OC[C@H]1O[C@@H](Oc2c3NC=Cc4ccnc(c5ccccc25)c34)[C@H](O)[C@@H](O)[C@@H]1O	2631	2
2056794	predicted	3.4809994181528	5.02051483408546	enhancer	molregno	2056794	COc1ccc(OC(=O)N(Nc2ccccc2)S(=O)(=O)c3ccc(OC)cc3)cc1	11378	2
799846	actual	5.858	2.00043451177402	inhibitor	molregno	799846	Cc1ccnc(NC(c2ccccn2)c3c(C)[nH]c4ccccc34)c1	4197	16
923358	predicted	4.34063292082511	5.23163585540617	enhancer	molregno	923358	Cc1ncc(CO)c(CNc2ccc(cc2)c3nc4ccccc4[nH]3)c1O	5808	12
1150678	predicted	3.06996017414851	5.14015014738046	enhancer	molregno	1150678	CN(C)CCNc1nc2c3cccnc3ccc2c4cc5OCOc5cc14	7510	2
1993389	predicted	4.40375	4.20498234567509	inhibitor	molregno	1993389	O=C1CCN(CC1)c2cccnc2Oc3ccc(Nc4ccccn4)cc3	10894	2
802231	predicted	3.01856263626215	5.44132957635033	enhancer	molregno	802231	CC(=O)c1ccc(NC(=O)c2sc3nc4C5CCN(CC5)c4cc3c2N)cc1	5923	9
1007612	predicted	4.4495	3.05873921321628	inhibitor	molregno	1007612	Cc1ccc[n+](c1)C2C(C(=C([S-])NC2(O)C3CC3)C#N)c4ccc(cc4)[N+](=O)[O-]	6302	9
2019256	predicted	4.47147718523608	3.31223744908361	inhibitor	molregno	2019256	CC(C)c1cc(c(O)cc1O)c2nnc(O)n2c3ccc4c(ccn4C(=O)C)c3	1578	2
711247	predicted	3.09542698867859	5.22660743471227	enhancer	molregno	711247	COc1ccc(NC(=O)CSc2nnc(c3ccoc3C)n2Cc4occc4)cc1	4593	3
1972812	predicted	5.35188708290022	2.00043451177402	inhibitor	molregno	1972812	CC[C@H](N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4cccnc4C1=O)C(=O)O	10983	2
1972793	predicted	5.35188708290022	2.81753721190366	inhibitor	molregno	1972793	CC[C@H](N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4ccncc4C1=O)C(=O)O	10983	2
1972809	predicted	5.35188708290022	2.81753721190366	inhibitor	molregno	1972809	CC[C@@H](N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4ccncc4C1=O)C(=O)O	10983	2
1100080	predicted	3.09871048119964	5.22729274548808	enhancer	molregno	1100080	OC(=O)C1=NN(CC(=O)Nc2cccc(c2)S(=O)(=O)N3CCCC3)C(=O)c4ccccc14	7266	3
1700537	predicted	6.972	2.00043451177402	inhibitor	molregno	1700537	C\C(=N/NC(=O)c1ccc(N\N=C(/C)\c2ccncc2)cc1)\c3ccncc3.OS(=O)(=O)O	5285	11
139392	predicted	5.21398488944628	2.82912454271223	inhibitor	drug	AMINOQUINURIDE	Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1	87	16
438048	predicted	5.10971968632008	2.3970548621318	inhibitor	molregno	438048	Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)c3nccc4[nH]nc(N)c34)c1	2834	2
1684493	actual	6.689	2.00043451177402	inhibitor	molregno	1684493	C\C(=N/NC(=O)c1cccc(N\N=C(/C)\c2ccncc2)c1)\c3ccncc3	4908	11
1996054	predicted	3.06242470617885	5.82753789212658	enhancer	molregno	1996054	Cc1onc(c1)c2n[nH]c3cc(NC(=O)NC4CCCOc5ccccc45)ncc23	11166	2
401820	predicted	3.10923906385769	5.18623277837492	enhancer	molregno	401820	CC1CN(CCN1S(=O)(=O)c2c[nH]c3ncccc23)C(=O)c4cnc5ccccc5n4	3060	3
1603424	predicted	3.32662209867814	5.04547345609969	enhancer	molregno	1603424	CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(nn3)c4ccnc5ccccc45)C(=O)NC1=O	612	3
471617	predicted	3.41232044812333	5.32653192498097	enhancer	molregno	471617	Cc1cc2c(cc1C)[n+]([O-])c(N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-])c(C#N)[n+]2[O-]	3399	2
1027607	predicted	3.06252203812352	5.32901304488107	enhancer	molregno	1027607	CC(=O)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(c(c3)[N+](=O)[O-])n4cncn4	6602	3
2046741	predicted	3.37732030714335	5.02324284012078	enhancer	molregno	2046741	CC(Nc1cc(nc(C)n1)c2ccc3ncsc3c2)c4cccc(NC(=O)N)c4	11336	2
1282928	predicted	3.14720758143617	5.31145859692695	enhancer	molregno	1282928	CN(C)c1ncc2c(Nc3cc(C)ccc3Sc4ccc(O)cc4)ncnc2n1	8078	2
491096	predicted	3.19144166880416	5.1889113856148	enhancer	molregno	491096	N=C1S\C(=C/c2c[nH]nc2c3ccc(cc3)N4CCCCC4)\C(=O)N1c5nccs5	3644	2
2061755	predicted	3	5.03730950942472	enhancer	molregno	2061755	CN(C)CCCCn1c(N)c(c2oc3ccccc3n2)c4nc(C#N)c(nc14)C#N	11410	6
1069543	predicted	3.01783563033681	5.28423230286735	enhancer	molregno	1069543	Nc1ncc(cn1)c2cc(Nc3cnc4ccccc4c3)nc(n2)N5CCOCC5	4153	4
274805	predicted	4.65495468242398	2.55840174821412	inhibitor	molregno	274805	CCCCn1cc2c(nc(NC(=O)Nc3ccc(cc3)S(=O)(=O)O)n4nc(nc24)c5occc5)n1	1392	5
1321632	predicted	3.80096968632009	5.25569708932728	enhancer	molregno	1321632	COC(=O)c1cc(C)ccc1\C=C\2/Cc3cc(C)c(C)cc3C2=O	8111	2
1782803	predicted	3.00420933043429	4.98114981754219	enhancer	molregno	1782803	COc1cc(O)c(cc1CC=C(C)C)C(=O)\C=C\c2ccc(Br)cc2	540	2
391965	predicted	4.5553816232413	3.16930076091481	inhibitor	molregno	391965	OC(=O)C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NCC(F)CN2)c1)c3cc(Cl)cc(Cl)c3O	2968	4
1828325	predicted	3	5.27433172770887	enhancer	molregno	1828325	Oc1ccc(Cl)cc1C2CC(=NN2C(=O)CN3CCOCC3)c4ccc(Cl)cc4	9991	3
67438	predicted	3.28953860407107	5.70679668121617	enhancer	molregno	67438	CN(CCCn1cnc2cc(Cl)c(Cl)cc12)CCCn3cnc4cc(Cl)c(Cl)cc34	1374	2
327547	predicted	3	6.06904303235868	enhancer	molregno	327547	Cc1[nH]c2ccc(Cl)cc2c1C3=CCN(Cc4ccccc4)CC3	1473	2
129087	predicted	4.68175	2.88276580379522	inhibitor	molregno	129087	COCCCN(\C(=C\1/C(=O)N(C)c2ccc(Cl)cc2C1=O)\S)c3ccccc3	1701	2
894509	actual	3	5	enhancer	molregno	894509	Oc1nncc(N2CCN(CC2)C(c3ccccc3)c4ccccc4)c1Cl	5853	8
966804	predicted	3.34392851873398	5.03689700098732	enhancer	molregno	966804	CC(C)OC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@](C#N)([C@@H]3C=CC(=CN13)C(=O)N)C(=O)N	5525	8
1783866	predicted	4.37065091999483	2.72425447614236	inhibitor	molregno	1783866	CN1CCC(CC1)S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2	9908	2
1004606	predicted	4.35439336930039	4.74412161084641	both	molregno	1004606	NC1=C(N(CCO)C(=O)COc2ccc(Cl)cc2)C(=O)NC(=O)N1Cc3ccccc3	3744	5
166646	predicted	3.03367464347437	5.32037206106279	enhancer	molregno	166646	Cc1cc(cc(C)[n+]1CC(=O)Nc2cc(Cl)c(cc2S(=O)(=O)N)S(=O)(=O)N)c3ccccc3.[O-]Cl(=O)(=O)=O	1395	4
1953942	predicted	4.53575	2.09355419981648	inhibitor	molregno	1953942	COc1cc(\C=C\c2ccc(Cl)cc2)c(C(=O)O)c(O)c1CC=C(C)C	3015	4
2078434	predicted	4.344	3.65280364682928	inhibitor	molregno	2078434	COc1ccc(CN(C)C2=NC(=CC(=O)N2)C(C)c3c(F)cccc3F)cc1	11485	2
1008826	actual	3	5.15806815492241	enhancer	molregno	1008826	CCOc1ccc(cc1)N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c3c(C)onc3C	4809	9
708232	predicted	3.03892135362528	5.4416826301161	enhancer	molregno	708232	Oc1ccc(cc1)C2(CC3CCCCC3)C(=O)Nc4c(F)c(F)ccc24	4574	3
2042453	predicted	4.35450525501382	2.95891762456531	inhibitor	molregno	2042453	CCCc1c(C)cccc1C(=O)NC2(Cc3cc(F)c(F)cc3C2)C(=O)O	11304	2
975992	predicted	4.47043500042004	2.33300612220598	inhibitor	molregno	975992	OC(=O)c1ccc(O[C@@H]2CC[C@@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1	6581	6
1567656	predicted	4.47648235563158	2.05875293712562	inhibitor	molregno	1567656	OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1	6581	6
333192	predicted	3.23695549708373	5.29475298343243	enhancer	molregno	333192	FC(F)(F)c1ccc2[nH]nc(NC3CCN(Cc4ccc5OCOc5c4)CC3)c2c1	2569	2
34482	predicted	3	6.18138108530261	enhancer	molregno	34482	C\C(=N/OCC#N)\c1ccc(Sc2cc(F)cc(c2)C3CCOCC3)cc1	2015	2
2021665	predicted	3.18753063169585	5.16472899605288	enhancer	molregno	2021665	Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3S(=O)(=O)N4CCC[C@H]4CO	11206	2
2034205	predicted	3.18753063169585	5.16472899605288	enhancer	molregno	2034205	Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3S(=O)(=O)N4CCC[C@@H]4CO	11206	2
2003537	predicted	3.05629100976647	5.0316871972453	enhancer	molregno	2003537	Cc1cccc(n1)N2C[C@@H]3CCN(C[C@H]23)C(=O)c4cc(F)ccc4n5nccn5	10968	3
2003535	predicted	3.13413371701702	5.05220605541569	enhancer	molregno	2003535	Cc1cccc(n1)N2C[C@@H]3CCN(C[C@H]23)C(=O)c4c(F)cccc4n5nccn5	10968	3
470648	predicted	3.35656666666667	5.43384616979217	enhancer	molregno	470648	CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2ncccn2)C(=O)NCc3ccc(F)cc3)O	3499	3
1953941	predicted	4.4435	2.09355419981648	inhibitor	molregno	1953941	COc1cc(\C=C\c2ccc(F)cc2)c(C(=O)O)c(O)c1CC=C(C)C	3015	4
361177	predicted	3.13531507027905	5.01093868256075	enhancer	molregno	361177	COC[C@@H]1CCCN1S(=O)(=O)c2ccc3N(Cc4ccc(I)cc4)C(=O)C(=O)c3c2	2770	4
1406728	predicted	4.6035625	2.92225463071594	inhibitor	molregno	1406728	Cc1ccccc1c2cc3C4CCC(C4)c3c5c2ccn5C	8431	4
234226	predicted	5.4115	3.57339072940224	inhibitor	molregno	234226	Cn1c(c2CCCCc2c1c3ccccc3)c4ccccc4	89	2
228803	predicted	4.86874873661514	2.74156061078575	inhibitor	molregno	228803	[Br-].C[n+]1ccn(CC2CC(C(=O)O2)(c3ccccc3)c4ccccc4)c1	872	4
454333	predicted	3.13785595260557	5.18842678966238	enhancer	molregno	454333	CC(=O)OC(=C)c1ccc2OP(=O)(OC[C@H]3O[C@H](C=C3)N4C=C(C)C(=O)NC4=O)OCc2c1	2835	3
128313	actual	6.282	2.00043451177402	inhibitor	molregno	128313	[I-].CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	40
128313	actual	6.282	2.00043451177402	inhibitor	molregno	128313	[I-].CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	40
128313	actual	6.282	2.00043451177402	inhibitor	molregno	128313	[I-].CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	40
128313	actual	6.282	2.00043451177402	inhibitor	molregno	128313	[I-].CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	40
128313	actual	6.282	2.00043451177402	inhibitor	molregno	128313	[I-].CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	40
128313	actual	6.282	2.00043451177402	inhibitor	molregno	128313	[I-].CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	40
587425	predicted	5.4615	2.24840863719079	inhibitor	drug	ALAZANINE	CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	17
587425	predicted	5.4615	2.24840863719079	inhibitor	drug	ALAZANINE	CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	17
587425	predicted	5.4615	2.24840863719079	inhibitor	drug	ALAZANINE	CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	17
587425	predicted	5.4615	2.24840863719079	inhibitor	drug	ALAZANINE	CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	17
587425	predicted	5.4615	2.24840863719079	inhibitor	drug	ALAZANINE	CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	17
587425	predicted	5.4615	2.24840863719079	inhibitor	drug	ALAZANINE	CCN1\C(=C\C=C\c2sc3ccccc3[n+]2CC)\Sc4ccccc14	590	17
1167930	predicted	4.5122337453751	2.79023518181304	inhibitor	molregno	1167930	Cl.CC(C)CN1C(=C(c2ccccc2)c3cc(ccc3C1=O)C#N)CN	7580	2
1429418	predicted	4.51545922034435	3.1114513874055	inhibitor	molregno	1429418	CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3ccc(cc3)c4cccc(C)c4	8814	2
1429417	predicted	4.51545922034435	3.1114513874055	inhibitor	molregno	1429417	CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3ccc(cc3)c4ccccc4C	8814	2
803440	actual	5.563	2.00043451177402	inhibitor	molregno	803440	CN(C)c1ccc(cc1)C(=O)c2c(C)c(CCC#N)n3ccccc23	5408	15
1202776	predicted	4.38867348400642	2.61735760010688	inhibitor	molregno	1202776	Cc1cccc(c1)c2occ(Cn3cc(CCN)c4ccccc34)n2	7693	2
1202055	predicted	4.38867348400642	2.85286950010278	inhibitor	molregno	1202055	Cc1ccccc1c2occ(Cn3cc(CCN)c4ccccc34)n2	7693	2
1558461	predicted	3.08156407538713	5.02620344725758	enhancer	molregno	1558461	CN(C)c1ccc(cc1)C2SCC(=O)N2c3ccc4C(=CC(=O)Nc4c3)C	9204	4
1199274	predicted	3	6.22390307450371	enhancer	molregno	1199274	Cc1ccc(\C(=N\O)\N2CCSCC2)c(Oc3ccc4ccccc4c3)n1	7700	2
973968	actual	3	4.98262590393058	enhancer	molregno	973968	COc1cccc(CN2C=CC=C(NC(=O)NCc3ccccc3)C2=O)c1	5604	5
938914	actual	3	5.6886291709978	enhancer	molregno	938914	CSc1ccccc1NC(=O)CN(C)C(=O)COc2cccc3cccnc23	5149	12
1202709	predicted	3.10614805086087	5.04577514026519	enhancer	molregno	1202709	COc1ccc(CN\C(=N/O)\c2cccnc2Oc3ccccc3SC)cc1	7680	2
1082335	actual	3	8.99995656838041	enhancer	molregno	1082335	O=C(NCc1ccccc1)C2CCCN2S(=O)(=O)c3cccc4cccnc34	6116	2
1199106	predicted	3	6.2186345201122	enhancer	molregno	1199106	COc1ccc(Oc2ncccc2\C(=N\O)\NCc3ccccc3OC)cc1	7680	2
98028	predicted	4.41372804456702	3.22252301024824	inhibitor	molregno	98028	CC1(C)CC2(CC(C)(C)c3cc(c(O)c(c23)[N+](=O)[O-])[N+](=O)[O-])c4cc(O)c(cc14)[N+](=O)[O-]	2195	2
1725248	predicted	3	6.47205066647157	enhancer	molregno	1725248	C(N1CCC(CC1)Oc2nc3ccsc3n4cccc24)c5ccccc5	9577	2
840602	actual	3	5.38886035082012	enhancer	molregno	840602	CC(NC(=O)c1cc(COc2cccc3cnccc23)on1)c4cnn(C)c4C	5975	8
921478	predicted	3.28680925376042	5.10350926488312	enhancer	molregno	921478	Cc1cc(C)n(CCNC(=O)c2cc(COc3ccc4ncccc4c3)on2)n1	6247	6
1618832	predicted	4.629	3.01454921615987	inhibitor	molregno	1618832	COc1ccc(Nc2ncc3C=C(C#N)C(=O)N(C4CCCC4)c3n2)cc1OC	9484	3
909546	predicted	3.00792836816765	5.05108506984838	enhancer	molregno	909546	CN(Cc1c(C)nc2ccccn12)C(=O)CCc3oc(nn3)c4ccc(s4)C(=O)C	6523	7
420009	predicted	3.16481547729367	5.52671803017437	enhancer	molregno	420009	COc1cccc2nc(cnc12)N3CCN(CC3)C(=O)Nc4ccccc4C(=O)O	3151	2
2029971	predicted	3	5.3158662650465	enhancer	molregno	2029971	CNC(=O)c1c(nc2c3cc(ccc3OCCn12)C#C[C@]4(O)CCN(C)C4=O)C(=O)N	11197	2
2075020	predicted	3	5.39664667629216	enhancer	molregno	2075020	COc1ccccc1N2CCN(CC2)c3nnnc4c3cnn4c5ccccc5	11477	4
1083988	predicted	3	5.15919409890952	enhancer	molregno	1083988	Cc1cc(C)c(NC(=O)Cn2nnc(c2N)c3onc(n3)c4ccccc4)c(C)c1	7262	2
1689083	actual	5.752	2.00043451177402	inhibitor	molregno	1689083	CN1C(=O)N(C)c2nc(N\N=C\c3ccncc3)n(Cc4ccc(C)cc4)c2C1=O	362	9
2051886	predicted	3.12452896403136	4.99336663499235	enhancer	molregno	2051886	CCNC(=O)Nc1cn(c2nccc(CCO)n2)c3cc(cnc13)c4cccnc4	11354	4
704298	predicted	5.04493165370986	2.00043451177402	inhibitor	molregno	704298	CCNC(=O)c1cn2ncnc(Nc3cc(ccc3C)C(=O)Nc4nccs4)c2c1C	4547	3
1834522	predicted	4.68860309257043	3.30650333557992	inhibitor	molregno	1834522	CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NC)nc(nc34)C#Cc5cccnc5	8609	5
1991564	predicted	4.97585984316004	3.3233226661934	inhibitor	molregno	1991564	COC[C@@H](NC(=O)Nc1cc2[nH]nc(c3cnc(OC)nc3)c2cn1)c4ccccc4	9135	2
707537	predicted	4.38946164170443	3.00021750787145	inhibitor	molregno	707537	Nc1nc2c(cnn2CCCc3ccc(OCCO)cc3)c4nc(nn14)c5occc5	4564	4
1833677	predicted	3.18753063169585	5.55273154110325	enhancer	molregno	1833677	OC[C@H]1C[C@@H](Nc2nc(Nc3cncnc3)ncc2c4nc5ccccc5s4)[C@H](O)[C@@H]1O	8483	2
2051911	predicted	4.649	3.47983913633316	inhibitor	molregno	2051911	CCNC(=O)Nc1cn(c2ncccn2)c3cc(cnc13)n4cnc(c4)C(=O)NC5CC5	11355	5
1271482	predicted	3.06097475941421	5.96924068499879	enhancer	molregno	1271482	CC[C@H](CO)NCc1ccc2ccc3cccc4ccc1c2c34	1376	2
573939	predicted	3	5.1491333764643	enhancer	molregno	573939	COC(=O)C1=C(C)N(C=C(C)C1c2ccccc2)c3ccccc3	4023	2
1520068	predicted	3.1527904796571	5.34593567050986	enhancer	molregno	1520068	COC(=O)C1=CN(Cc2ccc(C)cc2)C=CC1c3ccccc3	9082	2
616791	predicted	3.14271579092615	5.57701203559914	enhancer	molregno	616791	CCC1=C(OCc2ccccc2)C=CN(Cc3ccccc3)C1=O	4294	2
830711	actual	3	8.99995656838041	enhancer	molregno	830711	COc1cccc(c1)C2CC3N(Cc4ccccc4)C2C=CC3=O	5090	8
573985	predicted	3.0194228044567	5.16436131208378	enhancer	molregno	573985	CCOC(=O)C1=C(C)N(C=CC1c2ccccc2)c3ccccc3	4023	2
545801	predicted	4.83566688987611	2.67568384570429	inhibitor	molregno	545801	Cl.OCC(CO)(CO)NCc1ccc2ccc3cccc4ccc1c2c34	1376	2
1317755	predicted	4.41709849256034	3.00035707320194	inhibitor	molregno	1317755	CC\C(=N/c1ccccc1O)\C2=C(O)CC(CC2=O)c3ccccc3	5572	13
791855	predicted	3.04104865750687	5.20768546982541	enhancer	molregno	791855	COC(=O)c1c(OCc2ccc(C)cc2C)c3ccccc3nc1SC	6885	3
989598	predicted	4.36598869760431	2.19934489909017	inhibitor	molregno	989598	COc1ccc(c(OC)c1)n2c(CCC(=O)O)ccc2c3ccccc3	5934	8
210913	predicted	3	5.31256117854832	enhancer	molregno	210913	COC(=O)c1ccccc1S(=O)(=O)N2CCC3(CC2)C=Cc4ccccc34	675	2
818292	predicted	3.03075696795406	5.22814146839252	enhancer	molregno	818292	COc1ccc(cc1)C(=O)NCC(c2cccs2)S(=O)(=O)c3ccc(C)cc3	6868	4
844450	actual	3	5.17609125905568	enhancer	molregno	844450	COc1ccc2c(CC(=O)N(C)CC3COc4ccccc4O3)coc2c1	5335	9
214696	predicted	4.63998500216801	2.80067245346169	inhibitor	molregno	214696	COc1ccc2N(C(Cc2c1)C(=O)O)C(=O)C(C)CSC(=O)c3ccccc3.C4CCC(CC4)NC5CCCCC5	1108	2
1384104	predicted	4.52712377070276	2.85195778286885	inhibitor	molregno	1384104	COc1ccc2N([C@@H](Cc2c1)C(=O)O)C(=O)[C@H](C)CSC(=O)c3ccccc3.C4CCC(CC4)NC5CCCCC5	1108	2
215101	predicted	4.44818111853486	2.91592531737086	inhibitor	molregno	215101	COc1ccc2N(C(Cc2c1)C(=O)O)C(=O)C(C)CSC(=O)c3ccccc3	1108	2
1521540	predicted	3.20597718523608	5.15435948836632	enhancer	molregno	1521540	COc1ccc(cc1)C(=O)c2cn(C(=O)C)c3c(OC)c(OC)c(OC)cc23	3800	2
1030189	actual	3	4.98262590393058	enhancer	molregno	1030189	NC(=O)C1=C[C@@H](C[C@H](OCc2ccc(CO)cc2)O1)c3ccc4OCOc4c3	5438	11
1180351	predicted	3.02616361495323	5.41713324753019	enhancer	molregno	1180351	OC1CCCN(Cc2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4)C1	7661	2
547634	predicted	3.15278491229497	4.98072538958413	enhancer	molregno	547634	Cl.CN1CCCN(CC1)c2nc(cc3ccccc23)c4ccc(Br)cc4	627	5
944711	actual	3	8.99995656838041	enhancer	molregno	944711	COc1ccc(CN(C)Cc2c(O)ccc3cc(Br)ccc23)cc1OC	6386	14
1447309	predicted	3.19684797677964	4.98482266409374	enhancer	molregno	1447309	O[C@H](CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3	8866	7
1594787	predicted	3	5.33395294543828	enhancer	molregno	1594787	CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccc(F)cc3)c4ccc(Cl)c(Cl)c4	31	6
1594923	predicted	3.01443199006044	5.09130041762809	enhancer	molregno	1594923	CN1[C@@H]2CC[C@H]1C[C@H](C2)NC(c3ccc(Cl)c(Cl)c3)c4ccc(Cl)c(Cl)c4	31	5
1985877	predicted	3.0853646631799	5.22432114067999	enhancer	molregno	1985877	OCCCCNc1cc(c(Cl)cn1)c2cccc(NCc3cccc(F)c3)n2	10970	2
547642	predicted	3.15278491229497	4.98072538958413	enhancer	molregno	547642	Cl.CN1CCCN(CC1)c2nc(cc3ccccc23)c4ccc(Cl)cc4	627	5
532645	predicted	4.42328162100814	4.08091737942536	inhibitor	molregno	532645	CN1CCN(CC1)c2ccnc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc23	3923	3
2091239	predicted	5.0215	4.29512423499797	inhibitor	molregno	2091239	CNc1ncc2C=C(C(=O)N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CN(C)C4=O	11615	2
2090911	predicted	4.64833201953293	2.97600719155491	inhibitor	molregno	2090911	CCCCCc1ccc(\C=C\C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1	11620	2
1829060	predicted	4.74780246536955	2.43838173435374	inhibitor	molregno	1829060	CC(C)c1cc(Cn2cc(C)c3cc(OCC(=O)O)cc(Cl)c23)ccc1O	10005	3
1829058	predicted	4.73016666666667	2.43838173435374	inhibitor	molregno	1829058	CC(C)c1cc(Cn2c(C)cc3cc(OCC(=O)O)cc(Cl)c23)ccc1O	10005	3
773633	predicted	4.94023874743072	2.77056192138919	inhibitor	molregno	773633	CCOc1cc(cc(Cl)c1O)C2C3=C(CCCC3=O)N=C4CCCC(=C24)O	4151	11
2009203	predicted	3.21974990039327	6.98614054576215	enhancer	molregno	2009203	COc1ccc(Cl)cc1c2ccc(C[C@H](CC(=O)O)NC(=O)CCC(=O)O)cc2	10930	2
254704	predicted	3.04360602492205	5.12046695999333	enhancer	molregno	254704	CCOC(=O)CN(Cc1cc2OCOc2cc1Cl)C(Cc3ccc(O)cc3)C(=O)O	351	3
426027	predicted	3.00285984316004	5.52071926497904	enhancer	molregno	426027	CCCCc1ccc(c(C)c1)c2nnc(c3ccccc3C(F)(F)F)n2C	3303	3
1786412	predicted	4.4315	3.57217297420459	inhibitor	molregno	1786412	CN(C1CCN(C)CC1)C(=O)c2cn3c(cnc3cn2)c4ccc(cc4)C(F)(F)F	9937	3
716107	predicted	3.31832361669247	5.02750982516169	enhancer	molregno	716107	CCO\N=C\1/CN(CC1\C(=N/O)\N)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC(F)F)C(=O)O	4615	5
236217	predicted	5.01121017414851	2.70313734761394	inhibitor	molregno	236217	FC(F)(F)c1cc(CNCC2(CCNCC2)c3ccccc3)cc(c1)C(F)(F)F	990	2
768522	actual	5.825	2.00043451177402	inhibitor	molregno	768522	Cn1cc(C(=O)N2CCCC(C2)Nc3ccc(F)cc3)c4ccccc14	6583	5
432630	predicted	4.37927373192317	3.45394335385959	inhibitor	molregno	432630	COc1c(N2CCC3(CC2)OCCO3)c(F)c(c4C(=O)C(=CN(C5CC5)c14)C(=O)O)[N+](=O)[O-]	1814	3
2043100	predicted	3.06166808333535	5.21643844633412	enhancer	molregno	2043100	Fc1ccc2nc(NC3CC3)c(nc2c1)N4CCN(CC4)S(=O)(=O)c5ccccc5	11317	2
34597	predicted	3.16816026640342	5.97053863548617	enhancer	molregno	34597	CC(=O)O\N=C(/C)\c1ccc(Sc2cc(F)cc(c2)C3CCOCC3)cc1	2015	2
400291	predicted	4.56564129724421	6.24574338811636	both	molregno	400291	NCCCCNCc1ccc2ccc3cccc4ccc1c2c34	3059	2
1216108	predicted	4.55775	4.97326010291654	both	molregno	1216108	CN1OC[C@@H]2CN[C@@H](C[C@H]12)c3ccc(cc3)c4oc5ccccc5c4	7869	4
846854	actual	6.292	2.00043451177402	inhibitor	molregno	846854	COc1ccc(Nc2c3CCCCc3nc4ccccc24)cc1OC	4678	7
1428057	predicted	4.52125	3.0220182047949	inhibitor	drug	ISOSTRYCHNINE	OC\C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1C5=CCC(=O)N([C@H]35)c6ccccc46	1186	6
46426	predicted	4.31865396403137	3.40481733931708	inhibitor	molregno	46426	O=C1CC2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2C5N1c7ccccc67	1186	2
324594	predicted	4.72365739610867	3.01574185477243	inhibitor	molregno	324594	Oc1ccccc1C2=NC3CCCC3C(=O)N2CCc4ccccc4	2514	2
795585	predicted	4.40400946226299	2.27106947340462	inhibitor	molregno	795585	Oc1ccc(COC2CCN(Cc3ccccc3)C2)c4cccnc14	6106	7
1831849	predicted	4.55775	3.90560299815068	inhibitor	molregno	1831849	O=C(N[C@H]1CN2CCC1CC2)C3c4ccccc4Oc5ccccc35	10024	4
777612	actual	5.172	2.00043451177402	inhibitor	molregno	777612	CC(C)c1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1	6812	4
773111	actual	3	5.06963592814139	enhancer	molregno	773111	Cc1ccc2OCC(=O)N(CC(=O)NC3CCCc4ccccc34)c2c1	6098	6
348259	predicted	5.27975	2.5863599872552	inhibitor	molregno	348259	CC1(C)CC(=C2C(Nc3ccccc3N=C2C1)c4cccc(O)c4O)O	2682	4
1109077	actual	3	5.10473535052001	enhancer	molregno	1109077	COc1cc(OC)cc(c1)C(=O)Nc2ccc(N(C)C)c3ccccc23	7350	4
229551	predicted	3.83571245607028	5.18376778364993	enhancer	molregno	229551	[O-][N+]12CC[C@@]34[C@@H]1C[C@@H]5[C@H]6[C@H](CC(=O)N([C@H]36)c7ccccc47)OCC=C5C2	1186	6
1230936	actual	3	5.57540779655652	enhancer	molregno	1230936	Oc1ccc2ccccc2c1CN3CCN(CC3)S(=O)(=O)c4ccccc4	7831	5
814683	predicted	3.00635462369169	6.0404745470032	enhancer	molregno	814683	COc1cc2CCN=C(\C=C(/O)\c3ccc(NC(=O)C)cc3)c2cc1OC	5984	9
1565714	predicted	4.36739866479201	3.18231580804415	inhibitor	molregno	1565714	OC(=O)[C@H](CCCNC(=O)\C=C\c1ccc(O)c(O)c1)NC(=O)c2ccccc2	9235	2
1289075	predicted	3.04126128318792	5.95550586057804	enhancer	molregno	1289075	COCCN1\C(=N/C(=O)CCS(=O)(=O)c2ccccc2)\Sc3cc(ccc13)C(=O)OC	6953	6
1330563	predicted	3.05326410369719	5.30575366600519	enhancer	drug	SANCYCLINE	CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N	47	5
853726	actual	3	5.14017870316504	enhancer	molregno	853726	O=C(Nc1ccc2OCOc2c1)C3CCN(CC3)S(=O)(=O)c4ccc5OCCOc5c4	4784	11
1088776	predicted	5.24330877979867	2.90747669333319	inhibitor	molregno	1088776	CN(C)c1ccc(C=C2c3ccccc3n4c2cc(C)[n+]4C)cc1.[O-]S(=O)(=O)C(F)(F)F	7226	63
1088776	predicted	5.24330877979867	2.90747669333319	inhibitor	molregno	1088776	CN(C)c1ccc(C=C2c3ccccc3n4c2cc(C)[n+]4C)cc1.[O-]S(=O)(=O)C(F)(F)F	7226	63
471460	predicted	5.46574248128777	3.47179344112356	inhibitor	molregno	471460	O=C(Nc1ccccc1)N2CCN(Cc3ccc4ccccc4n3)CC2	3375	4
538397	predicted	3.02269050976882	5.25048878095807	enhancer	molregno	538397	COc1ccc(Cc2nc(ccc2OC)\N=C(/N)\Nc3ccccc3)cc1	3922	3
1821121	predicted	3.16175711932739	5.48980784515401	enhancer	molregno	1821121	O=C(N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)n4ccnc4	9981	3
870085	predicted	4.40473033840632	3.74508870866133	inhibitor	molregno	870085	COc1ccc(cc1)C(=O)Nc2ccccc2C(=O)NCCCn3ccnc3	6692	6
1011221	actual	3	5.38886035082012	enhancer	molregno	1011221	CCc1ccc(NC(=O)CSc2oc(CNC(=O)c3ccc(OC)cc3)nn2)cc1	5803	4
876058	actual	5.776	2.00043451177402	inhibitor	molregno	876058	COc1cc(OC)cc(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3cc(C)nc(C)n3	6437	2
1360808	predicted	3.08278136543146	5.53011271056862	enhancer	molregno	1360808	COc1cc(cc2c1nnc3c(C)nc(c4ccncc4C)n23)N5CCOCC5	8620	16
1999011	predicted	4.03940739610867	5.97048012920716	enhancer	molregno	1999011	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NC5CCOCC5	11007	2
1998956	predicted	4.15466026640342	5.50019554007722	enhancer	molregno	1998956	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NCC5CCCO5	11005	2
1998961	predicted	4.15466026640342	5.50019554007722	enhancer	molregno	1998961	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NC[C@@H]5CCCO5	11005	2
1998964	predicted	4.15466026640342	5.50019554007722	enhancer	molregno	1998964	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NC[C@H]5CCCO5	11005	2
1842105	predicted	3.15408080391435	5.45650357172692	enhancer	molregno	1842105	CN(C)C(=O)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc12	10068	4
129417	predicted	3.1768647952966	5.24330283896742	enhancer	molregno	129417	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3cc(C)ccc3C)\c4csc(N)n4	600	12
129506	predicted	3.1768647952966	5.24330283896742	enhancer	molregno	129506	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3ccc(C)c(C)c3)\c4csc(N)n4	600	12
1787586	predicted	3.4007807625986	5.39422399709222	enhancer	molregno	1787586	CN1CCN(CC1)c2ccc(cn2)c3cc4c(Nc5ccncc5)ncnn4c3	9936	2
1072412	predicted	4.93971988247154	3.14672909143439	inhibitor	molregno	1072412	Cc1cc(Nc2nc(nn3cccc23)N4CCN(CC4)C(=O)c5ccccc5)n[nH]1	7177	2
571994	predicted	4.8275	2.88349127451318	inhibitor	molregno	571994	[Cl-].COc1cc2cc(c3cccc(c3)C(=O)C)[n+](C)c(C)c2cc1OC	4002	2
1068700	predicted	3.00381312421339	5.03366833683425	enhancer	drug	ROBUSTASIDE D	O[C@@H]1[C@@H](COC(=O)\C=C\C2(O)C=CC(=O)C=C2)O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@H]1O	7150	4
1731996	predicted	3	5.50019554007722	enhancer	molregno	1731996	COc1cc(cc(OC)c1OC)C(=O)\C=C\C=C\c2ccccc2SC	294	2
1221774	predicted	3.11784350340326	5.05358166943988	enhancer	drug	IRIGENIN TRIMETHYL ETHER	COc1cc(cc(OC)c1OC)C2=COc3cc(OC)c(OC)c(OC)c3C2=O	2967	4
501849	predicted	3.42725	5.35093333720283	enhancer	molregno	501849	CC(C)(NC1CCCc2c1[nH]c3ccc(Br)cc23)c4ccccc4	3779	3
141869	predicted	3.03363205328068	5.08671218486742	enhancer	molregno	141869	[Br-].CCc1cc2c3c(cc[n+]2nc1CC)c4ccccc4n3CCCBr	81	2
1203531	predicted	4.29263579870289	2.95743650419889	inhibitor	molregno	1203531	Fc1cc(Cl)ccc1C(NC2CCN(CC2)C(=O)C3CC3)c4cccnc4	7736	2
2083563	predicted	3.01791294368406	5.17533459241873	enhancer	molregno	2083563	Cc1ccc(CNCc2cc(C)n(c2C)c3ccc(Cl)cc3)cc1	11534	7
407842	predicted	3.22207695449453	6.40289442564088	enhancer	molregno	407842	CC1(CCN(Cc2c[nH]c3ccccc23)CC1)c4ccc(Cl)cc4	3067	4
1760203	predicted	3.00817812770092	5.25738228291817	enhancer	molregno	1760203	Clc1ccc(cc1)N2CCN(CCCc3oc4ccccc4c3)CC2	8550	6
745697	actual	3	5.05217801166507	enhancer	molregno	745697	COc1ccccc1CN2CC(CCC2=O)C(=O)NCc3cccc(Cl)c3	5785	3
278262	predicted	3.02020478608462	5.17348796558499	enhancer	molregno	278262	Clc1ccc2[nH]cc(SC3CCN(CCc4ccccc4)CC3)c2c1	1386	2
744712	actual	5.998	2.00043451177402	inhibitor	molregno	744712	Cc1ccc(NC2CCCN(C2)C(=O)c3cn4cc(Cl)ccc4n3)cc1C	5706	4
1567425	predicted	3	5.39486987772101	enhancer	molregno	1567425	CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c3nc(cs3)C(=O)O	9256	2
2031224	predicted	4.36817470617885	3.28783314773025	inhibitor	molregno	2031224	N[C@H]1C[C@H](CN(Cc2cnccn2)C1c3cc(F)ccc3F)N4Cc5cn[nH]c5C4	11077	2
1981478	predicted	4.4315	3.73603271612925	inhibitor	molregno	1981478	Nc1sc(nc1C(=O)Nc2cnn(CC3COC3)c2N4CCNCC4)c5c(F)cccc5F	10932	2
1446123	predicted	4.58165502118354	4.66732052889059	inhibitor	molregno	1446123	N[C@@H](CC(=O)NC1(CCS(=O)(=O)CC1)c2ccccc2)Cc3cc(F)c(F)cc3F	8848	5
1281124	predicted	3.07713043241474	4.9827338093314	enhancer	molregno	1281124	FC(F)(F)Oc1cccc(c1)n2nnc3ccc(nc23)N4CCC5(CCNCC5)CC4	8053	2
914128	actual	3	5.82557590031178	enhancer	molregno	914128	CCOc1ccc2N(C(=O)Nc3ccccc3F)C(C)(C)C=C(C)c2c1	5470	17
955152	actual	3	5.05217801166507	enhancer	molregno	955152	Fc1ccccc1N2CCN(CC2)C(=O)CCCC(=O)c3ccccc3	5926	11
965809	actual	3	5.0871501757189	enhancer	molregno	965809	CCOc1ccc(cc1OC)C2N3CCCC3C(=O)N2c4ccc(F)cc4	6480	2
922417	actual	3	5.2498774732166	enhancer	molregno	922417	Cc1cc(C)c(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c(C)c1	5190	4
1010849	actual	3	5.01737409606942	enhancer	molregno	1010849	COc1cc(cc(OC)c1OC)C2N3CCCC3C(=O)N2c4ccc(F)cc4	6480	3
383503	predicted	4.503875	2.7603587085538	inhibitor	molregno	383503	CN[C@@H](CC#N)[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN4C(C)COc2c34)C(=O)O	2915	6
322681	predicted	4.33203125	3.22238388872851	inhibitor	molregno	322681	C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3cccc(c3)c4nn[nH]n4.OC(=O)C(F)(F)F	2481	5
2009111	predicted	3.3486655747277	5.55621672829332	enhancer	molregno	2009111	Cc1ncc(F)cc1C2CCCN2c3ccn4ncc(C(=O)NC5CCC5)c4n3	11081	3
1037122	predicted	5.41100376902406	3.27049701083172	inhibitor	molregno	1037122	[I-].CC[n+]1ccc(\C=C\c2ccc(cc2)N(C)C)c3ccccc13	4092	53
1037122	predicted	5.41100376902406	3.27049701083172	inhibitor	molregno	1037122	[I-].CC[n+]1ccc(\C=C\c2ccc(cc2)N(C)C)c3ccccc13	4092	53
916469	predicted	5.2405	3.27049701083172	inhibitor	molregno	916469	[I-].CC[n+]1c(\C=C\c2ccc(cc2)N(C)C)ccc3ccccc13	4092	43
916469	predicted	5.2405	3.27049701083172	inhibitor	molregno	916469	[I-].CC[n+]1c(\C=C\c2ccc(cc2)N(C)C)ccc3ccccc13	4092	43
1368739	predicted	4.4345	2.48515142374211	inhibitor	molregno	1368739	CN(C)c1ccc(\C=C\c2ccc3cccc(C)c3[n+]2C)cc1	4092	3
14940	predicted	3.16816026640342	5.01206940114261	enhancer	drug	CATHENAMINE	COC(=O)C1=CO[C@@H](C)[C@H]2C=[N+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12	784	2
1229851	predicted	3	6.44213260758709	enhancer	molregno	1229851	COc1ccccc1N2CCN(CC2)c3cc(C)c4ccccc4n3.OC(=O)C(F)(F)F	7806	2
883448	predicted	4.72747718523608	3.15851562453505	inhibitor	molregno	883448	Cl.Cc1cc(Nc2ccc(cc2)N3CCOCC3)c4cccc(C)c4n1	7249	9
883448	predicted	4.72747718523608	3.15851562453505	inhibitor	molregno	883448	Cl.Cc1cc(Nc2ccc(cc2)N3CCOCC3)c4cccc(C)c4n1	7249	9
1512633	predicted	4.56088847961894	3.45659450279528	inhibitor	molregno	1512633	CCNc1cccc(c1)C2=CC(=O)c3cc(ccc3N2)N4CCCC4	9060	3
1924644	predicted	3.07310745597552	5.43868809577244	enhancer	molregno	1924644	Cc1[nH]c2cc(O)ccc2c1CCNCc3ccc(\C=C\C(=O)N)cc3	10734	8
1924092	predicted	4.7004540405925	2.67385399730818	inhibitor	molregno	1924092	C[C@@]12Nc3ccccc3[C@]1(O)CCN2Cc4ccc(\C=C\C(=O)N)cc4	10733	8
1487283	predicted	3.16312815077426	5.02791154175607	enhancer	molregno	1487283	CCc1cc(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)n(C)n1	2898	2
1107299	actual	5.809	2.00043451177402	inhibitor	molregno	1107299	O=C(Nc1ccccc1N2CCCC2)c3ccc(cc3)N4CCCC4=O	7306	3
1200842	predicted	4.38336683978791	3.82675147916684	inhibitor	molregno	1200842	Oc1ccc(cc1)c2occ(CN3CCN(Cc4ccccc4)CC3)n2	7675	2
998691	predicted	3	5.46443128867785	enhancer	molregno	998691	Cc1ccc2Oc3ncccc3C(=O)N(CC(=O)NC4CCCCC4)c2c1	6874	2
1009221	actual	3	5	enhancer	molregno	1009221	COc1ccc2nc(O)c(CN(C(=O)c3ccncc3)C(C)(C)C)cc2c1	5426	4
1109954	predicted	4.716	2.87982863611028	inhibitor	molregno	1109954	COc1ccc(OC)c(c1)n2cnc3cc(ccc23)C(=O)NC4CCCC4	7379	2
1614741	predicted	4.7785	2.82059866087121	inhibitor	molregno	1614741	COc1ccc(cc1)C2(NC(=N)N(C3CCC3)C2=O)c4ccc(OC)cc4	9465	2
1199623	predicted	3.0853646631799	5.08554657632755	enhancer	molregno	1199623	CSc1ccc(Oc2nc(C)ccc2\C(=N\O)\N(C)Cc3occc3)cc1C	7687	2
1023760	actual	3	8.99995656838041	enhancer	molregno	1023760	CC(C)(C)n1nc2CS(=O)(=O)Cc2c1NC(=O)Cc3cccc4ccccc34	4979	3
683812	predicted	4.32520618514085	3.21145629115965	inhibitor	molregno	683812	Oc1ccc(cc1)C2C\C(=N/NC(=S)N3CCCCC3)\c4ccc(O)cc4O2	4459	5
910123	actual	3	5.05217801166507	enhancer	molregno	910123	COc1cccc(c1)C2NC(=O)NC(=C2C(=O)Nc3cc(OC)ccc3OC)C	6505	4
749657	actual	3	5.0871501757189	enhancer	molregno	749657	COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c3ccc4NC(=O)CCc4c3)cc1	6097	4
940103	predicted	3.15622132163933	5.35961795529541	enhancer	molregno	940103	COc1cc(cc(OC)c1OC)C(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2C	6869	2
1003502	actual	3	5.50060235056919	enhancer	molregno	1003502	CC1CCN(CC1)C(=O)CCc2ccc(Oc3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])cc2	4942	21
534107	predicted	3.04976575121086	5.32113673570257	enhancer	molregno	534107	CC(C)(C)c1ccc2OC(=O)N(C3CCN(CC3)C(=O)c4oc(cc4)[N+](=O)[O-])c2c1	3893	2
811657	actual	3	8.99995656838041	enhancer	molregno	811657	[O-][N+](=O)c1cc(Oc2ccc(CCC(=O)N3CCCCCC3)cc2)cc(c1)[N+](=O)[O-]	4942	22
360001	predicted	4.981	2.71779882480883	inhibitor	molregno	360001	NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c2cc(O)cc(c2)C(=O)O	2758	2
441517	predicted	3.20259814418672	5.02703624925034	enhancer	molregno	441517	CC1=C(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)c2ccccc2C1=O	3241	2
701135	predicted	3.04935619232914	5.02703624925034	enhancer	molregno	701135	CC1=C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)c2c(O)cccc2C1=O	3241	2
54453	predicted	3.13421493574917	5.06104365809696	enhancer	molregno	54453	CN1C[C@H](CSc2ccccn2)C=C3[C@H]1C[C@@H]4CNc5cccc3c45	1936	8
1074834	predicted	5.104	3.60183159860035	inhibitor	molregno	1074834	Cc1ccc2cc([nH]c2c1)c3n[nH]c4ccc(NC5CCNCC5)cc34	7181	2
1074838	predicted	5.11543937264017	3.67125759486376	inhibitor	molregno	1074838	Cc1ccc2cc([nH]c2c1)c3n[nH]c4ccc(NC5CCCNC5)cc34	7181	2
2031351	predicted	3.06996017414851	5.50286746736398	enhancer	molregno	2031351	CC(C)Nc1nc(cc2N=CN(C)C(=O)c12)c3ccc(cc3)C(C)(C)C#N	10904	2
14470	predicted	4.29888555780168	3.2765920572896	inhibitor	molregno	14470	CC(C)CCn1c(CN2C(=O)N(C(=O)N)c3ccccc23)nc4ccccc14	2062	2
449624	predicted	5.13343369300393	2.74090427586793	inhibitor	molregno	449624	NC(=O)c1cnc(Nc2ccc(CCCO)cc2)nc1NCc3ccccc3	3621	2
238733	predicted	4.36793107213702	2.57364479995292	inhibitor	molregno	238733	CN(C)CCCN1Nc2c3cc(OCC=C)ccc3nc4c(ccc1c24)[N+](=O)[O-].CS(=O)(=O)O	856	2
1558175	predicted	4.31074235698699	2.79895490379653	inhibitor	molregno	1558175	CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@H](NC(=O)C)c4c3)nc12	9200	4
1558176	predicted	4.31074235698699	2.79895490379653	inhibitor	molregno	1558176	CC(C)NC(=O)c1c[nH]c2ncc(Oc3ccc4CC[C@@H](NC(=O)C)c4c3)nc12	9200	4
1108898	actual	5.963	2.00043451177402	inhibitor	molregno	1108898	COc1cccc(CNC(=O)CCNC(=O)N2CCn3c2nc4ccccc34)c1	6697	2
1097228	predicted	5.22225	2.73392800430884	inhibitor	molregno	1097228	COc1ccc(CNC(=O)CCNC(=O)N2CCn3c2nc4ccccc34)cc1	6697	4
427216	predicted	4.48462070762956	3.60279038087203	inhibitor	molregno	427216	O=C(Nc1ccc(cc1C2=CCS(=O)(=O)CC2)C3CCNCC3)c4ncc(C#N)[nH]4	3312	4
1086469	predicted	3.28648652965637	5.21513284222364	enhancer	molregno	1086469	[O-][N+](=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cc(ccc3N4CCOCC4)[N+](=O)[O-]	4456	8
1015223	actual	3	5.30756086282294	enhancer	molregno	1015223	CCCCN1C(=O)NC(=O)C(=C1N)N(Cc2ccccc2OC)C(=O)c3ccc(s3)[N+](=O)[O-]	6672	6
796666	predicted	3.01197320656866	5.57936844367881	enhancer	molregno	796666	CN(C)c1ccc(NC(=O)c2sc3nc4C5CCN(CC5)c4cc3c2N)cc1	5923	5
1991539	predicted	3.22381616237	5.43143087254	enhancer	molregno	1991539	COCCn1cc(cn1)c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23	11149	2
1747596	predicted	3.20443493218849	6.21504223634245	enhancer	molregno	1747596	N[C@H]1CCCC[C@H]1Nc2cc3NC(=O)NC(=O)c3c(Nc4cccc5cc[nH]c45)n2	9716	2
1977705	predicted	3.00285984316004	5.03369663340589	enhancer	molregno	1977705	CS(=O)(=O)c1ccc(cc1)c2cccn3nc(Nc4cnn(c4)C5CCNCC5)nc23	11268	4
873808	actual	3	5.36797678529459	enhancer	molregno	873808	O=C1C=CC(=NN1c2ccccc2)Oc3nc(nc(n3)N4CCOCC4)N5CCOCC5	6543	2
1974698	predicted	4.49392470617885	3.4834762789481	inhibitor	molregno	1974698	C1CN(CCN1)c2ccc(Nc3ncc4c5ccncc5n([C@@H]6CCOC6)c4n3)nn2	11281	2
678239	predicted	4.13550066962833	5.07802029245575	both	molregno	678239	Cl.OC(=O)C1=CCC(CCC(c2ccccc2)c3ccccc3)NC1	481	2
2089882	predicted	4.33425	2.62046473586639	inhibitor	molregno	2089882	Cc1ccc2cc(C(=O)O)n(Cc3ccc(cc3)C(C)(C)C)c2c1	11612	2
1829055	predicted	4.50725359686197	2.4432660941605	inhibitor	molregno	1829055	CC(C)c1cc(Cn2ccc3cc(OCC(=O)O)cc(C)c23)ccc1O	10005	3
1100148	actual	3	5.41017446508905	enhancer	molregno	1100148	CC1(C)CC2(CCO1)OC(=O)CC2C(=O)Nc3cccc4ccccc34	7264	6
70736	predicted	3	5.99888719141327	enhancer	molregno	70736	OC(=O)CC[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(=O)O	2032	2
563115	predicted	4.30437673225036	2.92633292690821	inhibitor	molregno	563115	COC(=O)C(N)(CC(=O)OCc1ccccc1)CC(=O)OCc2ccccc2	3794	5
799182	actual	3	5.2498774732166	enhancer	molregno	799182	COc1ccc(cc1OC)C2N(CCOCCO)C(=O)C(=C2C(=O)c3occc3)O	4879	8
140365	predicted	3.02519120959293	5.05416984338505	enhancer	molregno	140365	C[C@@H]1CN(CCCn2c3ccc(Br)cc3c4cc(Br)cc(Br)c24)C[C@@H](C)N1	13	6
2094795	predicted	3	5.25868905359083	enhancer	molregno	2094795	Cl.CN(C\C=C\c1ccc(Br)cc1)Cc2ccc3CCCCc3c2	11687	2
439011	predicted	3.17310978429427	5.06453244864206	enhancer	molregno	439011	CN1CCCC1CCn2c(Cc3ccc(Br)cc3)nc4ccccc24	3192	2
1280278	predicted	4.95923516569458	3.79448717288827	inhibitor	molregno	1280278	Cc1nn(C)c(C)c1NS(=O)(=O)c2c(Cl)cc(cc2Cl)c3ccc(nc3)N4CCNCC4	8051	3
2000115	predicted	3.81815760474376	5.34198371817616	enhancer	molregno	2000115	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3nc(ncc3Cl)N4CC(F)(F)C4)cc1	11031	2
1995354	predicted	3.30424827711732	5.21277566461082	enhancer	molregno	1995354	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3ncnc(N4CC(F)(F)C4)c3Cl)cc1	11031	2
1122578	predicted	3.05596813931881	5.11860828758706	enhancer	molregno	1122578	Cl.Clc1ccc2c(CCCC23CCN(Cc4ccccc4)CC3)c1	523	2
1122566	predicted	3.05596813931881	5.11860828758706	enhancer	molregno	1122566	Cl.Clc1ccc(CN2CCC3(CCCc4ccccc34)CC2)cc1	523	2
2032864	predicted	3.00228787452803	5.32211402466351	enhancer	molregno	2032864	C[C@H]1CCCN1Cc2nc3cc(C)ccc3n2Cc4ccc(Cl)cc4	4552	2
958666	actual	3	5.05217801166507	enhancer	molregno	958666	Cl.CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c2nc3c(C)cccc3s2	6062	11
1056837	predicted	3	5.70845098720646	enhancer	molregno	1056837	CCN1CCN(CC1)c2cn(c3cc(Cl)ccc23)S(=O)(=O)c4ccc(OC)cc4	7117	2
1821588	predicted	3.01143937264017	5.10493817326352	enhancer	molregno	1821588	CNC(=O)[C@H]1[C@H]2C[C@H](C=C2)[C@H]1Nc3nc(Nc4cccc(NC(=O)CN)c4)ncc3Cl	9878	3
1314373	predicted	4.537	3.59759782164215	inhibitor	molregno	1314373	C[C@H](CCC=C(C)C)C1=C(Nc2ccccc2Cl)C(=O)C(=C(O)C1=O)C	8114	4
92704	predicted	3.13937517116891	5.10916968797697	enhancer	molregno	92704	Fc1cc(F)cc(c1)C(CCNC(=N)NCCCc2c[nH]cn2)c3ccccn3	1481	3
92515	predicted	3.13731812349072	5.08087617430575	enhancer	molregno	92515	Fc1ccc(cc1F)C(CCNC(=N)NCCCc2c[nH]cn2)c3ccccn3	1481	2
2013351	predicted	4.53657331555564	2.91267792650998	inhibitor	molregno	2013351	CC(CCc1ccc(cc1)C2CN(C2)c3cccc(n3)C(F)(F)F)NC(=O)C	11061	2
811922	actual	3	8.99995656838041	enhancer	molregno	811922	CCCCCNCC(=O)Nc1cccc(c1)C(=O)Nc2cccc(c2)C(F)(F)F	5457	20
1988242	predicted	4.3635	4.17466664190358	inhibitor	molregno	1988242	FC(F)(F)c1cc(C2CC2)c(C(=O)N[C@H]3COCC[C@@H]3N4CCCC4)c(c1)C(F)(F)F	11018	2
1988215	predicted	4.3635	4.17466664190358	inhibitor	molregno	1988215	FC(F)(F)c1cc(C2CC2)c(C(=O)N[C@@H]3COCC[C@H]3N4CCCC4)c(c1)C(F)(F)F	11018	2
1282375	predicted	3.24154013277464	5.06026138936706	enhancer	molregno	1282375	CCS(=O)(=O)c1ccc2oc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)nc2c1	8063	4
1020302	actual	3	5.19426522798427	enhancer	molregno	1020302	Cl.COc1cc(NC(=O)c2ccccc2F)c(OC)cc1NC(=O)CN3CCOCC3	6445	6
1528155	predicted	3.2547876510075	5.31713555225276	enhancer	molregno	1528155	CCOC(=O)C1CN(CCN1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O	7593	2
715774	predicted	3.59818170082538	5.23322257377631	enhancer	molregno	715774	CCO\N=C\1/CN(CC1\C(=N/O)\N)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O	4615	5
579165	predicted	3	5.07960891562139	enhancer	molregno	579165	COC(=S)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(Cc4oc(cc4)[N+](=O)[O-])CC3)c(F)c2	2542	6
567289	predicted	3.53486326464638	5.67042671633689	enhancer	molregno	567289	Cn1cc(CN2CCN3C(=O)C(=C(N=C3C2(C)C)C(=O)NCc4ccc(F)cc4)O)nn1	3207	3
1736074	predicted	4.43373500216801	3.34458088678035	inhibitor	molregno	1736074	CN(Cc1ccc(cc1)C(=O)c2ccc(O)c(F)c2)C3CCCCC3	9625	2
1244764	predicted	3	5.24559867501293	enhancer	molregno	1244764	CCOC(=O)C[C@@H]1N(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c3ccc(F)cc13	7825	2
576745	predicted	3.15605367780219	5.44648697204333	enhancer	molregno	576745	CC(C)C1CC2C3C(C1C=C2C)C(=O)N(NC(=S)Nc4ccc(I)cc4)C3=O	4085	3
336599	predicted	3.33352808726828	5.28081602126336	enhancer	molregno	336599	CN1CCCC(c2ccccc2)c3[nH]c4ccccc4c3CC1	2689	4
907428	actual	5.753	2.00043451177402	inhibitor	molregno	907428	CCN(CC)Cc1c(O)c2cc(C)ccc2nc1c3ccccc3	5469	7
1409533	predicted	3.02645369805434	4.99069077330772	enhancer	molregno	1409533	O=C(CCN1CCC(=CC1)c2ccccc2)NCc3ccccc3	8715	2
651387	predicted	3.09184208927636	5.51453563913783	enhancer	molregno	651387	COc1ccc2[nH]cc(CN3CCC(O)(CC3)c4ccccc4)c2c1.OC(=O)C(=O)O	3066	5
343071	predicted	4.4695	2.94524760682914	inhibitor	molregno	343071	Cc1cc(C)c2N[C@H]3CCN(C[C@H]3c2c1)C(=O)OCc4ccccc4	2642	2
247728	predicted	4.37375	4.60751069006356	inhibitor	molregno	247728	Cc1ccc(cc1)C2CCN(Cc3ccc4NC(=O)COc4c3)CC2	2266	4
1299231	predicted	4.33341642960803	3.22053980792442	inhibitor	molregno	1299231	Cl.COc1cc2c3CN(Cc4ccccc4)CCc3[nH]c2c(OC)c1OC	8375	2
1549161	predicted	3	5.01881770283122	enhancer	molregno	1549161	CC[C@@]12C=CCN3CCC4(C13)C(=C([C@@H]2O)C(=O)OC)Nc5ccccc45	2683	2
1148888	predicted	3.06821770352998	5.51071946042385	enhancer	molregno	1148888	COc1cc(OC)c2N=C3OC[C@@H]4[C@@H]5C[C@]3([C@@H]6C[C@@H]4\C(=C/C)\CN56)c2c1	7500	6
1101070	actual	3	5.52476288915489	enhancer	molregno	1101070	CCN1CCc2c(OCC(=O)Nc3cccc(C)c3C)cccc2C1=O	7409	2
1992587	predicted	4.77515	2.92928602319412	inhibitor	molregno	1992587	CC(NC(=O)C)c1ccc(OC2CN(C2)c3ccc4OCCOc4c3)cc1	11071	2
1992609	predicted	4.77515	2.92928602319412	inhibitor	molregno	1992609	C[C@H](NC(=O)C)c1ccc(OC2CN(C2)c3ccc4OCCOc4c3)cc1	11071	2
229197	predicted	4.40988834718867	3.34576063012697	inhibitor	molregno	229197	COc1cc(cc(OC)c1OC)C2CN=C(O2)c3ccc4N(C)CCc4c3	488	3
104913	predicted	3.03414586527196	5.07692854011785	enhancer	molregno	104913	COc1cc(CC2(O)N3CCCN=C3c4ccccc24)cc(OC)c1OC	1471	3
229412	predicted	3.02335548502297	5.00671085387993	enhancer	molregno	229412	OC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc2ccccc2	1574	2
168670	predicted	5.03682823799132	3.44031208071422	inhibitor	molregno	168670	CS(=O)(=O)Nc1cc(ccc1O)C(O)CNC(Cc2ccccc2)c3ccsc3	593	2
1242444	predicted	4.32216367192686	2.12459409583064	inhibitor	molregno	1242444	COc1cccc(c1)C(=O)NCC(N2CCOCC2)c3ccc4OCOc4c3	4944	2
941905	predicted	4.36950253685655	3.04965400130181	inhibitor	molregno	941905	Cc1ccc(NS(=O)(=O)c2ccc(cc2)C(=O)OCC(=O)N3CCCCC3)cc1	6597	2
855459	actual	8.337	2.00043451177402	inhibitor	molregno	855459	COc1ccccc1NC(=O)c2c3CCCCCc3sc2NC(=O)CCC(=O)O	4715	11
822525	predicted	4.34883119942608	2.61841482660046	inhibitor	molregno	822525	CCOC(=O)\C=C\C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2c(C)cc(C)cc2C	4887	12
820019	actual	3	6.38021124171161	enhancer	molregno	820019	CCOC(=O)c1ccc(cc1)S(=O)(=O)N2CCN(Cc3cc4OCOc4cc3O)CC2	6144	5
1369083	predicted	4.55225	3.19274302882916	inhibitor	molregno	1369083	CC[n+]1c(\C=C\c2ccc(cc2)N(C)C)ccn1c3ccccc3	8660	3
1369083	predicted	4.55225	3.19274302882916	inhibitor	molregno	1369083	CC[n+]1c(\C=C\c2ccc(cc2)N(C)C)ccn1c3ccccc3	8660	3
1440845	predicted	4.55177439999129	3.08014394517714	inhibitor	molregno	1440845	CC1=NC(N=C1N)(C2CCCCC2)c3cccc(c3)c4cccnc4	8826	4
620885	predicted	4.37605908315705	3.38731029310771	inhibitor	molregno	620885	CN1CCC(CC1)c2[nH]nc(c3ccc(C)cc3)c2c4ccncc4	1643	4
396548	predicted	4.73786159499197	2.62402646817766	inhibitor	molregno	396548	CC(C)(C)c1ccc(NC(=O)c2ccnn2CCc3ccncc3)cc1	3008	14
2035772	predicted	3.04268233158995	5.05674829787693	enhancer	molregno	2035772	CCc1cccc2C3=CC(=NCC(=O)N3CCc12)n4cnc(c4)C(C)C	11244	3
584898	predicted	3.06166808333535	5.48458479796049	enhancer	molregno	584898	C(COc1ccc(cc1)C2=NCCN2)COc3ccc(cc3)C4=NCCN4	1971	3
190934	predicted	4.83175082363269	2.54393190875257	inhibitor	molregno	190934	CC1N(N=C(c2ccc(N)cc2)c3cc4OCOc4cc13)C(=O)NC(C)(C)C	1425	5
1733835	predicted	4.49375	2.5733204694862	inhibitor	molregno	1733835	CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@@H]4CC[C@H](CC4)C(=O)O	9621	2
731121	actual	5.757	2.00043451177402	inhibitor	molregno	731121	CC(C)c1ccc(\C=C\2/SC(=O)N(CC(=O)NCCCn3ccnc3)C2=O)cc1	4929	14
942832	actual	3	5.30756086282294	enhancer	molregno	942832	CC12CCC(=O)N1c3c(sc4nc(N5CCOCC5)c6CCCCc6c34)C(=O)N2	5353	17
807693	predicted	4.37751460623628	3.42319407506502	inhibitor	molregno	807693	CCC1=C(O)N(C2CCCCC2)C(=NC1=O)SCC(=O)Nc3nc4ccccc4s3	4917	11
1471555	predicted	4.36792464347437	2.89068540453541	inhibitor	molregno	1471555	CCCNC(=S)NS(=O)(=O)c1ccc(cc1)N2N=C(CCC2=O)c3ccc(C)cc3	8906	2
310494	predicted	4.7245	3.12369338848946	inhibitor	molregno	310494	CCC(=O)c1ccc(OCCCCOc2ccc(cc2)c3nn[nH]n3)c(C)c1O	2416	2
1111211	actual	6.946	2.00043451177402	inhibitor	molregno	1111211	CC(C)C(NC(=O)CNS(=O)(=O)c1ccc(cc1)C(=O)C)c2nc3ccccc3[nH]2	7323	2
943312	actual	3	5.82557590031178	enhancer	molregno	943312	Cc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c3c(C)onc3C)nc1	4809	10
875048	actual	3	5.21260809288144	enhancer	molregno	875048	[O-][N+](=O)c1ccc(cc1)C(=O)Nc2ccc(cc2N3CCOCC3)N4CCOCC4	6282	4
1332955	predicted	3	4.99335542514389	enhancer	molregno	1332955	CNc1c(cnc2[nH]c(nc12)c3ccc(OCCN4CCCCC4)cc3)C#N	8471	2
547604	predicted	3.08120765131667	4.99386027795647	enhancer	molregno	547604	Cl.Cl.COc1cc2ncnc(N3CCN(CC3)\C(=N/Cc4cccnc4)\S)c2cc1OC	2190	5
1987609	predicted	3	5.24334116437593	enhancer	molregno	1987609	C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NCC3(O)CCC3)c2cn1)c4ccccc4	11151	2
1757722	predicted	4.70225	3.40612417328581	inhibitor	molregno	1757722	CC12CC1Cc3c(C2)[nH]nc3C(=O)Nc4cnn(c4)C(CS(=O)(=O)C)c5cccnc5	9817	2
927521	actual	3	5.06963592814139	enhancer	molregno	927521	COc1ccc(cc1)n2c(Cc3cc(O)nc(O)n3)nnc2SCC(=O)NC4CCCC4	6800	2
1107102	actual	5.189	2.00043451177402	inhibitor	molregno	1107102	CC1CCCCC12NC(=O)N(CC(=O)Nc3ccc(cc3)S(=O)(=O)Nc4ncccn4)C2=O	7292	1
2094792	predicted	5.4115	3.53533162553009	inhibitor	molregno	2094792	C(OCc1ccc2CCCCCc2c1)\C=C\c3ccccc3	11688	2
75022	predicted	3.03538268362029	5.17835522153794	enhancer	molregno	75022	CCOC(\C=C\c1ccccc1)C2=C(O)C(=O)C=C(C=C2)C(C)C	569	2
73597	predicted	3	5.19296956070564	enhancer	molregno	73597	COc1cc2CC[C@H](OC(=O)C)c3cc(SC)ccc3c2c(OC)c1OC	352	2
73634	predicted	3	5.19296956070564	enhancer	molregno	73634	COc1cc2CC[C@@H](OC(=O)C)c3cc(SC)ccc3c2c(OC)c1OC	352	2
1786570	predicted	3.2199754544143	5.20678595781049	enhancer	molregno	1786570	COc1cc(cc(O)c1OC)[C@H]2O[C@H]([C@H](C)[C@@H]2C)c3ccc4OCOc4c3	9890	5
1786571	predicted	3.25484176220679	5.25450686469045	enhancer	molregno	1786571	COc1cc(cc(O)c1OC)[C@@H]2O[C@@H]([C@H](C)[C@H]2C)c3ccc4OCOc4c3	9890	5
1486428	predicted	4.31475	4.04355268332207	inhibitor	drug	APTENIOL D	COc1cc(CCC(=O)O)ccc1Oc2c(OC)cc(CCC(=O)O)cc2OC	8945	2
883402	actual	3	5.0871501757189	enhancer	molregno	883402	CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2F)cc1OCC	5514	4
1227749	predicted	3.03375121030924	5.5172565986438	enhancer	molregno	1227749	Cc1ccc(Cc2c(nc3cc(C)c(Br)c(C)n23)C(C)(C)C)cc1	7896	3
813925	actual	3	5.21260809288144	enhancer	molregno	813925	COc1cc(CNc2cccc(c2)C(=O)O)cc(Br)c1OCC(=O)NC(C)(C)C	5165	12
544900	predicted	3	5.52811356336731	enhancer	molregno	544900	Cl.CCCN(CCC)C1CC(c2ccc(Cl)c(Cl)c2)c3ccccc13	173	4
849605	actual	3	5	enhancer	molregno	849605	CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)OCC(=O)Nc4ncc(Cl)c(C)c4Cl	4860	16
885325	actual	3	8.99995656838041	enhancer	molregno	885325	COCCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c3ccccc3C	4941	7
556956	predicted	4.43075	2.25059871131159	inhibitor	molregno	556956	Clc1ccc(CC(=O)Nc2ccc(OCCCN3CCOCC3)cc2)cc1	3861	2
567564	predicted	4.43075	2.80339747947675	inhibitor	molregno	567564	Clc1ccc(CC(=O)Nc2cccc(OCCCN3CCOCC3)c2)cc1	3861	2
759527	predicted	3	5.13262232082915	enhancer	molregno	759527	CCOC(=O)C1CCN(CC1)C(=O)CS(=O)(=O)Cc2nc(oc2C)c3ccccc3Cl	6775	4
1523955	predicted	3	5.44853256814246	enhancer	molregno	1523955	CC1(C)C[C@H](N2C(=O)C(=NC(=C12)Cl)NC3CC3)C(=O)NCc4ccc(cc4)C(=N)N	9138	3
370848	predicted	3.01143937264017	5.66975132190828	enhancer	molregno	370848	CC(C)CNc1cc2OCCCCCOc3nc(NC(=O)Nc2cc1Cl)cnc3C#N	2827	2
1064465	predicted	4.48706251620492	3.65877747021658	inhibitor	molregno	1064465	NC(=O)C(CCO)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3	7128	4
2050225	predicted	3.12814352910224	5.18813967426124	enhancer	molregno	2050225	COCCN1C[C@@H]2C[C@H]1CN2c3cc(nc(n3)C4CC4)c5cnc(N)c(c5)C(F)(F)F	11329	2
2045115	predicted	3.14485041394779	5.50019554007722	enhancer	molregno	2045115	Nc1ncc(cc1OC(F)F)c2cc(nc(n2)N3CCC(F)(F)C3)N4CC(C4)N5CCCC5	11332	2
904587	actual	4.873	2.00043451177402	inhibitor	molregno	904587	COc1ccc(NC2CCCN(C2)C(=O)CCc3ccccc3F)cc1	6357	6
1087338	predicted	4.873	2.70322860022583	inhibitor	molregno	1087338	COc1ccc(NC2CCCN(C2)C(=O)CCc3cccc(F)c3)cc1	6357	3
210995	predicted	4.847	3.40999667516724	inhibitor	molregno	210995	CCN(CC)CCCn1cnc(c2ccc(F)cc2)c1c3ccncc3	1679	5
2009109	predicted	3.23253736735441	5.19105125446284	enhancer	molregno	2009109	Cc1ncc(F)cc1[C@H]2CCCN2c3ccn4ncc(C(=O)NC(C)(C)C)c4n3	11081	3
1534085	predicted	3.22051376990752	5.47565316866159	enhancer	molregno	1534085	OC[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H](O1)n3cnc4c(ncnc34)N5CCCC5	9163	2
1821157	predicted	4.60346529365335	3.01403930319109	inhibitor	molregno	1821157	CCNC(=O)Nc1nc2cc(c(F)c(C3CCCO3)c2[nH]1)c4cnc(nc4)C(C)(C)O	9977	5
1821158	predicted	4.52657917619201	3.01403930319109	inhibitor	molregno	1821158	CCNC(=O)Nc1nc2cc(c(F)c([C@@H]3CCCO3)c2[nH]1)c4cnc(nc4)C(C)(C)O	9977	5
1450711	predicted	4.45932364667867	3.00484201199111	inhibitor	molregno	1450711	CCNC(=O)Nc1nc2cc(c(F)c([C@H]3CCCO3)c2[nH]1)c4cnc(nc4)C(C)(C)O	9977	13
1006955	actual	3	5.17609125905568	enhancer	molregno	1006955	Cl.CN(C)C(C)(C)C#CCC(c1ccccc1)c2ccccc2	4995	7
1006955	actual	3	5.17609125905568	enhancer	molregno	1006955	Cl.CN(C)C(C)(C)C#CCC(c1ccccc1)c2ccccc2	4995	7
1620760	predicted	4.4045	2.85066890550821	inhibitor	molregno	1620760	CN1CCN(Cc2cn(c3ccccc3C)c4ccccc24)CC1.OC(=O)\C=C\C(=O)O	5739	3
938977	actual	3	8.99995656838041	enhancer	molregno	938977	COc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1.OC(=O)C(=O)O	5739	12
492798	predicted	4.8845	2.37291326394387	inhibitor	molregno	492798	CC(C)(C)c1ccc(NC(=O)C2=CCN(CC2)c3ccccn3)cc1	3515	2
632679	predicted	3	5.39917449508291	enhancer	molregno	632679	CC(=O)Nc1cccc(c1)c2ccccc2C(=O)NCC3CCNCC3	4405	2
908654	actual	5.449	2.00043451177402	inhibitor	molregno	908654	CC1CN(CCN1c2ccc(C)cc2)C(=O)Nc3ccc(cc3)C(=O)C	1015	8
1341851	predicted	3.03527159740578	5.31045860266403	enhancer	molregno	1341851	CC(C)CCN1C=CC(=C(C#N)C1=O)c2ccc(cc2)N3CCOCC3	8506	3
808184	actual	6.294	2.00043451177402	inhibitor	molregno	808184	CCN(CCNC(=O)c1cccc(c1)N2CCCC2=O)c3ccccc3	6010	7
1202728	predicted	3	5.08049274998944	enhancer	molregno	1202728	C(CNCc1coc(n1)c2cccc3ccccc23)CN4CCOCC4	7676	2
912785	actual	6.085	2.00043451177402	inhibitor	molregno	912785	CN(CCCNC(=O)c1cccc(c1)N2CCCC2=O)c3ccccc3	6010	9
936606	predicted	4.35559116579497	3.74057683191653	inhibitor	molregno	936606	COc1ccccc1CN2CC3(CCN(CC3)C(=O)c4ccncc4)C2	7060	3
1430947	predicted	4.75211111959653	3.1372376698124	inhibitor	molregno	1430947	COc1ccc(cc1OCc2ccccn2)C3=NN(C(C)C)C(=O)C3(C)C	8808	3
201099	predicted	4.46325	2.28890671809401	inhibitor	molregno	201099	CN1CC[C@]2(C)[C@H](O1)N(C)c3ccc(OC(=O)Nc4ccccc4C)cc23	817	3
861714	actual	5.203	2.00043451177402	inhibitor	molregno	861714	COC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCN(CC2)c3ccccc3	7046	1
1024660	actual	3	5.82557590031178	enhancer	molregno	1024660	Cc1ccc(OCc2onc(c2)C(=O)N3CCCC3(CC=C)CC=C)cn1	6404	17
2002251	predicted	3.3314	5.19104039049459	enhancer	molregno	2002251	O=Cc1ccc(nc1)N2CCC(CC2)Oc3ncccc3C4CCOCC4	10912	2
1020867	actual	3	5.6886291709978	enhancer	molregno	1020867	COc1ccc(cc1)N2C(=O)c3c4CCCCc4sc3N=C2SCCNCCO	7211	13
165442	predicted	4.75572718523608	2.79976238641337	inhibitor	molregno	165442	CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]3CC(=O)OC3O	494	6
165280	predicted	4.59243233158995	2.79976238641337	inhibitor	molregno	165280	CC(C)C[C@H](NC(=O)COc1ccnc2ccccc12)C(=O)N[C@H]3CC(=O)OC3O	494	6
1748788	predicted	4.98443937264017	3.3828593089177	inhibitor	molregno	1748788	CCOP(=O)(OCC)C(O)c1cccc(Nc2cc(ncn2)c3cccc(N)c3)c1	9735	3
961565	actual	5.346	2.00043451177402	inhibitor	molregno	961565	Cc1cc(C)cc(c1)n2ncc3C(CCCc23)NC(=O)c4cc(C)n(C)n4	6539	4
2024599	predicted	3.14216470991161	5.27707345986175	enhancer	molregno	2024599	COc1ccc2CCN(Cc2c1OC)c3ncnn4c(C)nc([C@@H]5CCOC5)c34	11275	2
2028821	predicted	3.08714645754672	5.27707345986175	enhancer	molregno	2028821	COc1cc2CCN(Cc2cc1OC)c3ncnn4c(C)nc([C@H]5CCOC5)c34	11275	2
2024597	predicted	3.08714645754672	5.27707345986175	enhancer	molregno	2024597	COc1cc2CCN(Cc2cc1OC)c3ncnn4c(C)nc([C@@H]5CCOC5)c34	11275	2
2032839	predicted	4.55364839997677	2.86827066972351	inhibitor	molregno	2032839	CC(C)(C(=O)O)c1ccc(Nc2nn(cc2C(=O)N)[C@@H]3CCCC[C@H]3C#N)cc1	11259	3
2032849	predicted	4.55364839997677	2.86827066972351	inhibitor	molregno	2032849	CC(C)(C(=O)O)c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CCCC[C@@H]3C#N)cc1	11259	3
413642	predicted	3.00622943213172	5.36211025307174	enhancer	molregno	413642	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc3c(CCCc4c(NC(=O)C(O)CO)n[nH]c34)c2	3117	5
913376	actual	5.54	2.00043451177402	inhibitor	molregno	913376	COc1ccccc1N2CCN(CCc3nnc(S)n3c4ccccc4)CC2	5336	7
1335456	predicted	3.53162545825327	5.30439686625106	enhancer	molregno	1335456	CN1CCN(CC1)c2cc(Nc3cc([nH]n3)C4CC4)nc(n2)c5ccccc5	8495	3
561199	predicted	4.973	2.50670578272408	inhibitor	molregno	561199	CCCCNc1nccc(n1)C2=NNC(=O)C(=C2)C(=O)NCCCc3cccnc3	3791	2
66157	predicted	3.01744240996882	5.16403052724613	enhancer	molregno	66157	NC1=NC2=C(N3CCN(CC3CN2)c4ccc(cc4)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1	356	3
1989229	predicted	3.9715	5.37388115690792	enhancer	molregno	1989229	CN1CCN(CC1)c2nccn3c(cnc23)c4ccnc(NC(CN)c5ccsc5)n4	10949	2
261832	predicted	3.02055602777845	6.06225496571282	enhancer	molregno	261832	CN[C@@H]1CC[C@@]2(CC1)OC(c3ccccc3C)c4ccccc24	1571	2
1274550	predicted	3.03367464347437	5.02214189310297	enhancer	molregno	1274550	CC(N1CCC2(CC1)OC(C)c3ccccc23)c4ccccc4	1671	2
1607016	predicted	3.0807617631525	5.10984916452772	enhancer	molregno	1607016	C(Oc1ccc2CCN(CCc2c1)C3CCC3)c4ccccc4	9407	3
1369018	predicted	3.02743707284947	5.04298614426953	enhancer	molregno	1369018	CN(C)CCCC1(O)c2ccccc2C3(CC3)c4ccccc14	8659	3
193115	predicted	4.137	5.3013274164433	enhancer	molregno	193115	CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4	38	4
675154	predicted	4.13798579545455	5.30316859457084	enhancer	drug	BENZTROPINE	CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4	38	29
29395	predicted	3.75669550791751	6.01402243218977	enhancer	molregno	29395	CCC(=O)C1C2CCC(CC1c3cccc4ccccc34)N2C	7	4
29612	predicted	3.76055295199904	6.02337246272315	enhancer	molregno	29612	CCC(=O)C1C2CCC(CC1c3ccc4ccccc4c3)N2C	7	4
1587881	predicted	3.08139954678868	6.50211083368257	enhancer	molregno	1587881	COc1ccccc1CO[C@H]2C3CCN(CC3)[C@H]2c4ccccc4	9374	2
1007930	actual	3	6.27875360095283	enhancer	molregno	1007930	COc1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1	6941	6
806772	actual	5.735	2.00043451177402	inhibitor	molregno	806772	Cl.COc1ccc(cc1)C(=O)CCN2CCc3cc(OC)c(OC)cc3C2	5066	19
240183	predicted	3.00571968632009	5.02759189575739	enhancer	molregno	240183	CC(=O)O[C@@H]1CC(=O)C=C2[C@@]1(C)CC[C@H]3C(C)(C)C(=O)C(=C[C@]23C)C#N	296	2
1604872	predicted	4.4108125	2.62472511385446	inhibitor	molregno	1604872	COc1ccc2C(=CCCCc2c1N)c3cc(OC)c(OC)c(OC)c3	9399	21
876400	actual	5.371	2.00043451177402	inhibitor	molregno	876400	CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CC(C)(C)CC(=O)O)s1	6725	4
2071968	predicted	4.34194546574035	3.29292874398189	inhibitor	molregno	2071968	CC1=CC(=C(CNC(=O)c2cc(Br)cc(NC3CCOCC3)c2C)C(=O)N1)C	11438	2
589966	predicted	4.52475	3.19833344328098	inhibitor	molregno	589966	Br.CCN(CC)CCN1C(=N)N(CCOc2ccc(Cl)cc2Cl)c3ccccc13	4159	2
1180669	predicted	3.27988787452803	5.22774568829112	enhancer	molregno	1180669	CN(C)CCCN1C(c2ccc(C)cc2)c3cc(Cl)ccc3N=C1C	7665	4
1574969	predicted	4.31980972297639	3.55482907341015	inhibitor	molregno	1574969	CC(C)N(CCOc1ccc(cc1)c2nc3cc(Cl)ccc3[nH]2)C(C)C	9302	3
353401	predicted	4.2908620555569	3.48799810280392	inhibitor	molregno	353401	CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc3occc3	2709	2
437163	predicted	4.24975	4.98121269334376	both	molregno	437163	CCN1CCN(CC1)c2ccc(NC(=O)CCc3ccccc3)cc2Cl	3196	5
492105	predicted	4.31718987174492	2.7682240782533	inhibitor	molregno	492105	CC(C)(C)c1ccc(NC(=O)C2CCN(CC2)c3ncccc3Cl)cc1	3516	2
509280	predicted	4.2814944376652	4.09909942350992	inhibitor	molregno	509280	CN(C)Cc1ccc(CN2CCN(CC2)C(=O)c3ccc(Cl)cc3)cc1	3475	2
738533	predicted	4.43810780350187	3.62364284583508	inhibitor	molregno	738533	CN(C)c1ccc(cc1)C(CNC(=O)c2ccccc2Cl)N3CCCC3	6841	3
25281	predicted	4.32480467968862	2.94539472095634	inhibitor	molregno	25281	Clc1ccc(cc1)N2CCN(CCCCNC(=O)c3ccccc3)CC2	2039	3
808520	actual	7.999	2.00043451177402	inhibitor	molregno	808520	Clc1c2CCCCc2nc3cc(ccc13)C(=O)NCCCN4CCCC4	6054	14
1105724	predicted	4.28425	3.59126261452962	inhibitor	molregno	1105724	Clc1ccc(cc1NC(=O)CN2CCCC2c3cccs3)S(=O)(=O)N4CCCCC4	7284	2
1161551	predicted	3.07811384559096	5.28404122313967	enhancer	molregno	1161551	CC1(C)CC(CCNc2ccc(Cl)cc2)(CCO1)c3ccccc3	7557	2
520949	predicted	3.02757641868439	5.03080451023576	enhancer	molregno	520949	CCC(Oc1cccc(C2CCNCC2)c1C)c3cccc(Cl)c3	3698	2
782808	actual	3	5.36797678529459	enhancer	molregno	782808	Cl.CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc3ccccc3	5386	14
782808	actual	3	5.36797678529459	enhancer	molregno	782808	Cl.CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc3ccccc3	5386	14
1106146	predicted	3.00411120555569	6.14894141403369	enhancer	molregno	1106146	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2ccc(F)c(F)c2)C3=C1CCC3	6632	3
2044786	predicted	3.17174955402429	5.26646883523029	enhancer	molregno	2044786	COCCN1C[C@@H]2[C@H](C1)[C@H]2c3cc(nc(n3)N4CCC4)c5cnc(N)c(OC(F)F)c5	11331	2
1203850	predicted	4.66275	3.76685412883935	inhibitor	molregno	1203850	CC(C)(C)OC(=O)N1CCC(CC1)NC(c2ccc(cc2)C(F)(F)F)c3cncs3	7739	3
1050956	predicted	3.23695549708373	6.02614776119984	enhancer	molregno	1050956	C[C@@H]1Cc2c(F)c(O)ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)\C=C\I)[C@H]13	216	4
1050803	predicted	3.23695549708373	6.02614776119984	enhancer	molregno	1050803	C[C@@H]1Cc2c(F)c(O)ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)\C=C/I)[C@H]13	216	4
1050426	predicted	3.23695549708373	5.97566913909622	enhancer	molregno	1050426	C[C@@H]1Cc2cc(O)c(F)cc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)\C=C\I)[C@H]13	216	4
1050428	predicted	3.23695549708373	5.96177383592109	enhancer	molregno	1050428	C[C@@H]1Cc2cc(O)c(F)cc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)\C=C/I)[C@H]13	216	4
175481	predicted	4.284	2.67270124029257	inhibitor	molregno	175481	Fc1ccc(cc1)N2CCN(CCCC3CNc4ccccc4O3)CC2	2230	2
676578	predicted	4.6475	4.25117459836528	inhibitor	molregno	676578	O.Cl.CC(C)[C@H](N)C(=O)NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	1408	10
1981117	predicted	4.28767464347436	3.43873175499434	inhibitor	molregno	1981117	CNc1nc2ccc(F)cc2n1c3nc(cc(n3)C4(CC4)S(=C)(=O)N)N5CCOC[C@H]5C	10954	2
814359	actual	3	5.15806815492241	enhancer	molregno	814359	[Br-].CC[N+]1(CC)CC2C(C)c3ccc4ccccc4c3C=C2C1	5601	7
981767	actual	3	5.30756086282294	enhancer	molregno	981767	CC1CCN(CC(O)Cn2c3ccccc3c4ccccc24)CC1	6600	7
96977	predicted	4.38457524229742	3.52273003234962	inhibitor	molregno	96977	Cl.Cl.CC1(C)CC2(CC(C)(C)c3cc(N)c(O)cc23)c4cc(O)c(N)cc14	2227	2
96977	predicted	4.38457524229742	3.52273003234962	inhibitor	molregno	96977	Cl.Cl.CC1(C)CC2(CC(C)(C)c3cc(N)c(O)cc23)c4cc(O)c(N)cc14	2227	2
894110	actual	5.144	2.00043451177402	inhibitor	molregno	894110	COc1cccc(c1)C(=O)N2CCCC(C2)Nc3ccc(C)c(C)c3	5725	5
805333	predicted	4.46875	2.92855092720644	inhibitor	molregno	805333	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3ccc(s3)C(=O)C)cc1	5706	5
910606	actual	3	5.78837041556533	enhancer	molregno	910606	CCN(CC)C(=O)c1ccc(NC(=O)CCCSc2ccccc2)cc1	5864	4
1696820	predicted	3.91558361666707	5.09858043661165	enhancer	molregno	1696820	CC(C)OC(=O)C1=C(C)N=C2CC(C)(C)CC(=C2C1c3cccnc3)O	5602	8
954582	predicted	4.91941295844346	2.0439143035323	inhibitor	molregno	954582	COc1ccc(cc1)C(CNC(=O)c2ccc(C)cc2)N3CCOCC3	4944	2
1537706	predicted	4.3255	2.54269086393025	inhibitor	molregno	1537706	COCOc1cccc(CN2CCC2(C)C(=O)Nc3ccc(C)cc3)c1	9164	3
1109668	predicted	4.34788389835366	2.3706032999968	inhibitor	molregno	1109668	COc1ccc(NC2CCCN(C2)C(=O)CCOc3ccccc3)cc1	6357	7
1028809	actual	3	5.03476210625921	enhancer	molregno	1028809	CCC12CCCN3CCc4c(C13)n(c5ccccc45)C(O)(C2)C(=O)OC	754	18
784936	predicted	3	5.03476210625921	enhancer	molregno	784936	CC[C@]12CCCN3CCc4c([C@@H]13)n(c5ccccc45)[C@@](O)(C2)C(=O)OC	754	6
1109010	predicted	3.06656641535975	5.03476210625921	enhancer	molregno	1109010	CC[C@@]12CCCN3CCc4c([C@H]13)n(c5ccccc45)[C@@](O)(C2)C(=O)OC	754	3
1016789	predicted	3	5.03476210625921	enhancer	molregno	1016789	CC[C@]12CCCN3CCc4c(C13)n(c5ccccc45)[C@@](O)(C2)C(=O)OC	754	3
762353	actual	5.607	2.00043451177402	inhibitor	molregno	762353	CCN(CC)c1ccc(cc1)C2CC(=O)Nc3cc(OC)c(OC)cc23	6481	12
752253	predicted	5.68120549708373	3.41164413750514	inhibitor	molregno	752253	Oc1cc(CN2COc3ccccc23)c(O)cc1CNC4CCCCC4	5264	9
961236	predicted	4.64838482409855	2.80218382904767	inhibitor	molregno	961236	COc1ccc(NC2CCCN(C2)C(=O)c3ccc(OC)cc3OC)cc1	5725	3
871026	actual	5.113	2.00043451177402	inhibitor	molregno	871026	COc1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(OC)c(OC)c3	5830	14
442043	predicted	4.77268937264017	2.97341262206851	inhibitor	molregno	442043	COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CC/C/4=C\C#N)[C@@H]3CCc2cc1OS(=O)(=O)N	3213	2
649290	predicted	3.09325391810657	5.18656033013015	enhancer	molregno	649290	CCONC(=O)OC(c1ccccc1)c2cccc(c2)C(C)C(=O)NOCC	4429	3
1249290	predicted	4.33425	2.97679215537576	inhibitor	molregno	1249290	CCOC(=O)\C=C\c1cc(OC)c(OCc2nc(C)c(C)nc2C)c(OC)c1	7928	2
892303	actual	3	5.10473535052001	enhancer	molregno	892303	COc1cc2CCN(Cc2cc1OC)C(=O)CNS(=O)(=O)c3ccc(C)c(C)c3	5296	4
962808	actual	3	8.99995656838041	enhancer	molregno	962808	COCCN(CCOC)C(=O)c1ccc(SCc2ccc(C)cc2)c(c1)[N+](=O)[O-]	55	10
353876	predicted	3.1941201507294	4.9987464385257	enhancer	molregno	353876	CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC#CC)CC2)C(=O)NO	2735	6
479453	predicted	4.5755594734352	2.62389583735098	inhibitor	molregno	479453	CC(C)OC(=O)N1CCC(CC1)[C@@H](NS(=O)(=O)c2ccc(s2)c3ccccc3)C(=O)O	3775	4
525807	predicted	4.64657253430034	3.82180336557718	inhibitor	molregno	525807	Cl.CN1CCN(CCNc2c3ccccc3nc4ccc(C)cc24)CC1	3949	6
526167	predicted	4.47225	3.80629327606922	inhibitor	molregno	526167	Cl.CCN1CCN(CCNc2c3ccccc3nc4ccccc24)CC1	3949	6
632471	predicted	4.3275	3.85849291345182	inhibitor	molregno	632471	C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4c(C)n[nH]c4C	4383	3
1165014	predicted	4.646	3.43558699758709	inhibitor	molregno	1165014	CN(C)c1ccc(cc1)c2nc3ccccn3c2NC4CCCCC4	4906	2
2029767	predicted	5.36382733984431	3.47143946719238	inhibitor	molregno	2029767	C[C@@H]1CN(CC(=O)N2CCc3cnc(Cc4ccccc4)cc23)CCN1	11248	3
565102	predicted	3.24565647598264	5.47219342039938	enhancer	molregno	565102	CC(NC(=O)c1oc(nn1)c2ccccc2N)C34CC5CC(CC(C5)C3)C4	3820	2
448014	predicted	4.75093369300393	2.46040871586859	inhibitor	molregno	448014	Cc1ccc(cc1C(=O)Nc2ccc(N)nc2)C(=O)NCCC3CCCC3	3487	10
448011	predicted	4.75093369300393	2.3471509162182	inhibitor	molregno	448011	Cc1ccc(cc1C(=O)Nc2ccc(N)nc2)C(=O)NCC3CCCCC3	3487	3
1992766	predicted	4.97125	3.36687026228032	inhibitor	molregno	1992766	CCC(=O)N[C@@H](C)c1ccc(OC2CN(C2)c3ncc(cn3)C4CC4)cc1	11072	2
1686286	actual	5.691	2.00043451177402	inhibitor	molregno	1686286	COc1ccc(CC(=O)N\N=C(/C)\CC(=O)Nc2ccc(cc2)N(C)C)cc1	7034	3
1679465	predicted	4.3455	3.27277834419709	inhibitor	molregno	1679465	COC(C(=O)N\N=C(/C)\CC(=O)Nc1ccc(cc1)N(C)C)c2ccccc2	5728	10
413053	predicted	4.30673008707426	3.06891296980843	inhibitor	molregno	413053	CCCc1n[nH]c2c1CCCc3cc(ccc23)N4C[C@H](CNC(=O)C)OC4=O	3117	8
199700	predicted	4.30575	3.412020258634	inhibitor	molregno	199700	NCCCc1ccc(cc1)S(=O)(=O)N(CCCO)c2ccnn2c3ccccc3	669	4
2008238	predicted	3.2444567552622	5.21572521809908	enhancer	molregno	2008238	CCOC(=O)Cc1c(C)nc2c(c(NC(C)C)nn2c1C)S(=O)(=O)c3ccccc3	10988	2
1608213	predicted	5.863	3.67229999827695	inhibitor	molregno	1608213	O=C(NC1(CC1)C#N)[C@@H]2C[C@H](C[C@H]2C(=O)N3CCNCC3)S(=O)(=O)c4ccccc4	4528	6
2053356	predicted	5.0624753604101	2.88011882377965	inhibitor	molregno	2053356	OC(=O)[C@@H]1CC[C@@H](CC1)Oc2ccc(cc2)C(=O)Nc3nnc(NC4CCCC4)s3	11372	2
366543	predicted	4.29351025554211	2.52332655345884	inhibitor	molregno	366543	Cc1cc(ccc1C2=CCN(CC2)C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)[N+](=O)[O-]	2817	7
923310	actual	3	8.99995656838041	enhancer	molregno	923310	CCN=C(S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc3cccnc3	5807	5
628553	predicted	4.635292267251	3.30916538238546	inhibitor	molregno	628553	NCCCCN(Cc1nc2ccccc2s1)C3CCCc4cccnc34	4080	3
702295	predicted	3.19684797677964	5.97968852969647	enhancer	molregno	702295	O=C(C[C@@H]1C[C@H](NC1=O)C(=O)N2CCC[C@H]2C#N)N3CCN(CC3)c4ccncc4	4528	2
178162	predicted	3.21760603204645	5.03673659689861	enhancer	molregno	178162	O=C(CCN1C(=O)NC(=O)C2=C1CCSC2)NCC(=O)N3CCN(CC3)c4ccncc4	999	2
269813	predicted	3.05481228579735	6.1237550110449	enhancer	molregno	269813	C(CN1CCN(Cc2ncc[nH]2)CC1)Cc3c[nH]c4ccc(cc34)n5cnnc5	408	3
576735	predicted	3	5.0601726160375	enhancer	molregno	576735	CCCNCc1oc(Nc2nc(C)nc3c2c(C)nn3c4ccc(OC)cc4C)nn1	4086	2
2094793	predicted	5.4115	3.08314819083421	inhibitor	molregno	2094793	C(COCc1ccc2CCCCCc2c1)Cc3ccccc3	11689	2
519201	predicted	3.14113498372488	5.49502899532391	enhancer	molregno	519201	COc1cccc(\C=C\C(=O)\C=C\C2=C(C)C(O)CCC2(C)C)c1	3755	3
176650	predicted	4.29523500216801	2.57816859108106	inhibitor	molregno	176650	COc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1	524	2
1581944	predicted	3.12199691910617	5.04624848583775	enhancer	molregno	1581944	CC1(C)CC(=C(C(C2=C(O)CC(C)(C)CC2=O)c3occc3)C(=O)C1)O	9336	6
281773	predicted	3.19630577128665	5.04158729046156	enhancer	molregno	281773	COCCN(CC1CC1)c2nc(C)nc3c2nnn3c4ccc(cc4Br)C(C)C	1034	2
630776	predicted	4.38597718523608	2.67259989494644	inhibitor	molregno	630776	CC(C)Cc1ccc(Cc2cc(ccc2Cl)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn1	4391	2
1523954	predicted	3	5.44853256814246	enhancer	molregno	1523954	CC(C)NC1=NC(=C2N([C@@H](CC2(C)C)C(=O)NCc3ccc(cc3)C(=N)N)C1=O)Cl	9138	3
381078	predicted	3.83175	5.35699157969801	enhancer	molregno	381078	CN1C(=O)N(C)C2=C(N(CCCCN3CCN(CC3)c4cccc(Cl)c4)C(=O)N2)C1=O	362	4
570553	predicted	3.44000694908188	5.1598830355698	enhancer	molregno	570553	COC1CCCN(CC2=C(C)NC(=O)C(=C2Sc3cc(C)cc(C)c3)I)C1	4007	2
1008810	predicted	5.578	2.58980067227803	inhibitor	molregno	1008810	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3ccc(C)nc3)cc1	5725	3
1117619	predicted	4.7445	2.33566538872689	inhibitor	molregno	1117619	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3cccc(C)n3)cc1	5725	2
891842	actual	5.568	2.00043451177402	inhibitor	molregno	891842	Cc1ccc(NC2CCCN(C2)C(=O)CCc3ccncc3)cc1C	6357	2
831917	actual	6.351	2.00043451177402	inhibitor	molregno	831917	CCc1ccc(CNc2ccc(cc2)N3CCN(CC3)C(=O)C)cc1	4819	27
1241416	predicted	4.97825	2.79295785291228	inhibitor	molregno	1241416	COc1ccc(cc1)N2CCN(CC(=O)NC(C)c3ccccc3)CC2	6660	3
811593	actual	5.695	2.00043451177402	inhibitor	molregno	811593	COc1cccc(c1)N2CCN(CC(=O)NC(C)c3ccccc3)CC2	6660	6
1240087	predicted	5.74925	2.64662364859449	inhibitor	molregno	1240087	COc1ccc(C)cc1NC(=O)CCN2CCN(CC2)c3ccccc3	6516	4
861299	predicted	4.31645833333333	2.81252026751967	inhibitor	molregno	861299	CCc1ccc(OCC(=O)N2CCN(CCc3ccncc3)CC2)cc1	4796	2
399798	predicted	3.64475	5.14724783538211	enhancer	molregno	399798	CCCCCN1CCCc2cc(Oc3ccc(cn3)C(=O)N)ccc2C1	3054	4
774432	actual	6.521	2.00043451177402	inhibitor	molregno	774432	Oc1ccccc1N2CCN(CC(=O)NCCCc3ccccc3)CC2	5197	5
820746	predicted	3	5.04671357815011	enhancer	molregno	820746	O=S(=O)(N1CCC2(CCCN(Cc3ccncc3)C2)CC1)c4ccccc4	6114	8
1083568	actual	5.432	2.00043451177402	inhibitor	molregno	1083568	COc1ccc(OC)c(NC(=O)CCN2CCN(CC2)c3ccccc3)c1	6516	5
805729	actual	5.323	2.00043451177402	inhibitor	molregno	805729	COc1ccc(NC2CCCN(C2)C(=O)CCc3ccncc3)cc1OC	6357	6
1747790	predicted	4.78765	3.16226800842698	inhibitor	molregno	1747790	COc1ccc(NC(=O)CN2CCN(CCOc3ccccc3)CC2)cc1	2406	2
777009	predicted	4.6905	3.41390756450333	inhibitor	molregno	777009	CN(CCCNC(=O)C[S+]([O-])CC(=O)Nc1ccc(C)cc1)c2ccccc2	6992	3
806991	actual	4.971	2.00043451177402	inhibitor	molregno	806991	O=C(NC1CCCCCC1)C2CCCN2S(=O)(=O)c3cccc4cccnc34	6116	5
629074	predicted	3.05902280322291	5.48896368170094	enhancer	molregno	629074	CN(CC(=O)O)C(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1	4372	2
797878	actual	4.765	2.00043451177402	inhibitor	molregno	797878	COc1ccc(cc1)N2CCC(CNC(=O)Nc3ccc(OC)cc3OC)C2	5533	27
789235	actual	5.24	2.00043451177402	inhibitor	molregno	789235	COc1ccc(cc1)N2CCN(CC2)C(=O)NCc3ccc(OC)c(OC)c3	6924	4
1112933	predicted	3.06871403388907	5.09861900601411	enhancer	molregno	1112933	Cc1ccc(NS(=O)(=O)c2cc(ccc2C)C(=O)N3CCN(CCO)CC3)cc1	7219	5
1083367	predicted	4.81308674200321	2.94695256362261	inhibitor	molregno	1083367	CCC(NC(=O)CC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C)C(=O)NC2=O)c3ccccc3	612	2
902321	actual	3	5.01737409606942	enhancer	molregno	902321	CCOc1ccc(OCC)c(NC(=O)C2CCCN(C2)S(=O)(=O)c3cccnc3)c1	6027	7
1103309	actual	6.441	2.00043451177402	inhibitor	molregno	1103309	CC(NC(=O)C1CC1)C(N2CCN(CC2)c3ccccc3)c4cccs4	5854	1
268098	predicted	3.2444567552622	5.1452481844192	enhancer	molregno	268098	S=C(NCCC1CCN(Cc2ccccc2)CC1)Nc3ccccc3	793	2
2071950	predicted	3	5.51395048683974	enhancer	molregno	2071950	CC(C)c1cc(C(=O)NCC2=C(C)C=C(C)NC2=O)c3cnn(C(C)C)c3n1	11437	2
875904	actual	5.48	2.00043451177402	inhibitor	molregno	875904	CCN(CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12)c3cccc(C)c3	5088	12
937784	actual	5.65	2.00043451177402	inhibitor	molregno	937784	COc1ccc(cc1)N2CCN(CCNC(=O)Nc3ccc(cc3OC)[N+](=O)[O-])CC2	5763	8
739017	predicted	5.581	2.00043451177402	inhibitor	molregno	739017	CN1CCN(CC1)S(=O)(=O)c2ccc(N3CCN(CC3)c4ccc(O)cc4)c(c2)[N+](=O)[O-]	5206	11
1404940	predicted	3.17310978429427	5.16655556330621	enhancer	molregno	1404940	N[C@@H](Cc1ccc(OCC=C)cc1)C(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N	271	2
1560090	predicted	3.23695549708373	5.01599960924669	enhancer	molregno	1560090	CN1CCC(CC1)Nc2ccc3ncc(c4ccc(NCC5CC5)nc4)n3n2	9210	2
869230	predicted	5.458	2.00043451177402	inhibitor	molregno	869230	CC(C)(C)n1nnnc1C(N2CCN(CC2)c3ccc(O)cc3)c4ccncc4	4516	16
729311	actual	3	5.32735893438633	enhancer	molregno	729311	CC(C)(C)N1C(=O)Cc2c1nc(N)c3c(N)nc(N4CCCCC4CO)c(C#N)c23	5136	33
9545	predicted	3.04935619232914	5.02703624925034	enhancer	drug	KETOTREXATE	CN1C(CCNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNC3=C1C(=O)N=C(N)N3	356	2
840153	actual	3	5.14017870316504	enhancer	molregno	840153	CC1CC(C)CN(CCOc2ccccc2c3ccccc3)C1.OC(=O)C(=O)O	4967	11
227552	predicted	4.66332222970541	4.02325429365388	inhibitor	molregno	227552	OC(=O)\C=C/C(=O)O.C(COC1CCN(Cc2ccccc2)CC1)Cc3ccccc3	1244	3
463639	predicted	3	5.03662172905998	enhancer	drug	PSEUDOPTEROXAZOLE	C[C@H]1C[C@@H](C=C(C)C)c2c(C)c3ncoc3c4[C@@H](C)CC[C@H]1c24	3327	5
1180036	predicted	3	5.16005949992765	enhancer	drug	ISOPSEUDOPTEROXAZOLE	C[C@H]1C[C@@H](C=C(C)C)c2c(C)c3ocnc3c4[C@@H](C)CC[C@H]1c24	3327	4
1227459	predicted	4.38143944268331	2.55435961948197	inhibitor	molregno	1227459	CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2.OC(=O)CCC(=O)O	7884	4
677619	predicted	3	5.19322404664447	enhancer	molregno	677619	Cl.COc1ccccc1\C=C\c2ccccc2OCCCCN(C)C	2297	2
561857	predicted	4.37404400086721	2.95393440664791	inhibitor	molregno	561857	CCCCCCOc1ccc(cc1)C(=O)CCNc2ccccc2	3829	5
1488560	predicted	4.64059681593682	3.99961306525499	inhibitor	molregno	1488560	CCCCCCC\C=C\c1nc2ccccc2c(OC(=O)C)c1C	8973	2
1488559	predicted	4.70271017414851	3.89550216804288	inhibitor	molregno	1488559	CCCCCCC\C=C/c1nc2ccccc2c(OC(=O)C)c1C	8973	5
267780	predicted	3.448	5.01475764296069	enhancer	molregno	267780	COc1ccc(cc1O)N(CCCC(=O)O)Cc2cc(OC)c(OC)c(OC)c2	1733	2
426312	predicted	4.34408444938055	3.19803556351165	inhibitor	molregno	426312	C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)NCc3cc(C)n(C)n3	3296	2
2081948	predicted	3.05373883105219	5.03949072144264	enhancer	molregno	2081948	CCCNC(=O)OC[C@H](C1CC1)N2C=C(Cl)N=C(Nc3cc(C)c(OC)nc3C)C2=O	9143	2
1143188	predicted	4.3475	3.32327545146028	inhibitor	molregno	1143188	CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc2cn(cn2)C(C)(C)CCO	7466	7
1178693	predicted	3	5.029975250431	enhancer	molregno	1178693	CCO[C@@H]1CC[C@@H](CC1)N2CC(C2)NC(=O)CNc3n[nH]c4ccc(cc34)C(F)(F)F	7657	3
2025484	predicted	4.31015215811718	3.52982501426086	inhibitor	molregno	2025484	CC(C)[C@H](CO)NCc1nc(ccc1F)c2cccc(c2)N3CCCC3	11227	2
344786	predicted	4.6935594734352	3.1786713220445	inhibitor	molregno	344786	Cc1ccc2C(CN(CCCCN)Cc2c1C)c3ccccc3	2651	3
73222	predicted	4.66122843686994	3.06089270399195	inhibitor	molregno	73222	Nc1ccc2C(=O)[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC5CCC5)c2c1	1706	4
1053533	predicted	4.465	3.3325040686727	inhibitor	molregno	1053533	Cc1ccc2c(c1)c3CCCC(=O)c3n2CC(O)CN4CCCCC4	7079	2
925528	actual	3	6.00479888288177	enhancer	molregno	925528	CC1(C)CC(CC(C)(C)N1)NC(=O)COc2ccc3ccccc3c2	6579	3
865674	predicted	3.23695549708373	5.02033122554382	enhancer	molregno	865674	CCN1CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)CC1	5878	10
728696	actual	3	5.03476210625921	enhancer	molregno	728696	CCN1CCN(Cc2ccc(OC)c(OCc3ccccc3)c2)CC1	5878	4
1951768	predicted	4.50474736836525	3.36318184369226	inhibitor	molregno	1951768	CCCCN1C(=O)\C(=C\NC2CCCCC2)\C(=O)c3cccc(C)c13	10763	3
238796	predicted	3.09693968074113	5.19880092524286	enhancer	molregno	238796	CCCCN1CCC(COC(=O)c2c3OCCn3c4ccccc24)CC1	1257	3
410871	predicted	3	5.03693950529978	enhancer	molregno	410871	O=C(N1CCN(CC1)S(=O)(=O)c2ccccc2)C34CC5CC(CC(C5)C3)C4	3088	2
769489	actual	3	5	enhancer	molregno	769489	Cc1ccc(Oc2ccc(cc2)S(=O)(=O)NCC(C)(C)N3CCOCC3)cc1	6894	8
901746	predicted	4.44806182212878	2.88858459138905	inhibitor	molregno	901746	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3[nH]nc4CCCc34)cc1	5706	8
2013347	predicted	4.36520369805433	2.80814145822682	inhibitor	molregno	2013347	CCCc1cnc(nc1)N2CC(C2)c3ccc(CC(C)NC(=O)C)cc3	11060	2
1992693	predicted	5.50125	2.53249926820493	inhibitor	molregno	1992693	C[C@H](NC(=O)C)c1ccc(OC2CN(C2)c3ncc(cn3)C(C)(C)C)cc1	11072	2
1991074	predicted	4.76907402543043	3.13128606620555	inhibitor	molregno	1991074	CCCc1cnc(nc1)N2CC[C@H](C2)Oc3ccc(cc3)[C@H](C)NC(=O)C	11031	2
2042799	predicted	4.5825	3.48579627974551	inhibitor	molregno	2042799	NC1CCCC(C1)NC(=O)c2ccc(O)c3[nH]c(nc23)C4CC5CCC4C5	11306	3
859695	actual	6.191	2.00043451177402	inhibitor	molregno	859695	Cc1cc(ccc1NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)N4CCCC4	6940	4
739974	actual	3	5.21260809288144	enhancer	molregno	739974	CCc1ccc(OCCNc2cc(ccc2[N+](=O)[O-])N3CCNC(C)C3)cc1	6705	13
25290	predicted	3.09095693803997	5.35006966579049	enhancer	molregno	25290	CCCCN1C(=O)N(CCCC)c2ncn(c2C1=O)S(=O)(=O)c3cc(C)ccc3C	1060	5
1275798	predicted	3.63301531584793	4.98067492414233	enhancer	molregno	1275798	CCNC(=O)c1noc(c1NC(=O)C2CCNCC2)c3cc(C(C)C)c(O)cc3O.OC(=O)C(F)(F)F	8017	3
1439847	predicted	3.70746770352998	5.37384858177028	enhancer	molregno	1439847	CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(cc3)C(C)(C)C)O2)C(=O)NC1=O	581	2
1439273	predicted	3.68472846901999	5.47599930179915	enhancer	molregno	1439273	CC1=CN([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(cc3)C(C)(C)C)O2)C(=O)NC1=O	581	3
1346335	predicted	4.319542267251	3.10253338426736	inhibitor	molregno	1346335	CC(C)Nc1ncc2c(nn(CC3CCC(N)CC3)c2n1)c4ccccc4	8541	4
552989	predicted	4.63638424513583	3.42879813032763	inhibitor	molregno	552989	Cl.Cl.COC1CCCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc23)C1	2510	3
549112	predicted	4.68787212392785	3.42879813032763	inhibitor	molregno	549112	Cl.Cl.COC1CCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc23)CC1	2510	3
1988742	predicted	4.33425	2.97339523038049	inhibitor	molregno	1988742	CCc1nc(N)nc(N2CCC(CC2)OC)c1C#Cc3cnc(C)c(NS(=O)(=O)C)c3	11033	2
398730	predicted	3.22840220850346	6.26243451807382	enhancer	molregno	398730	CO\N=C\c1c(N)ncnc1N2CCN(CC2)C(=O)Nc3ccc(cc3)N4CCOCC4	3024	4
1365139	predicted	3.23582131857541	5.80860380169275	enhancer	molregno	1365139	COc1ncc(cn1)c2cn3cc(CN4CCN(CC4)S(=O)(=O)C)nc3c(n2)N5CCOCC5	7245	3
2083103	predicted	4.33425	3.27308807000693	inhibitor	molregno	2083103	C[C@]12CC[C@H]3[C@@H](CC=C4C5=C(CC[C@]34C)OCCO5)[C@@H]1CCC2=O	11556	2
448993	predicted	4.39536958886984	3.07214554122234	inhibitor	molregno	448993	CC1(C)CC(CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1	3598	3
448994	predicted	4.31356520243041	3.10106178749516	inhibitor	molregno	448994	CC1(C)C[C@H](CN2CCC(F)(CNC(=O)c3cc(Cl)cc(Cl)c3)CC2)CCO1	3598	4
386073	predicted	3.18753063169585	5.13633849162535	enhancer	molregno	386073	Clc1cc(Cl)cc(NC(=O)NC2CCN(C\C\3=C\CCCCCC3)CC2)c1	2904	2
958555	predicted	3.02367043655132	5.0748589161212	enhancer	molregno	958555	CCN(CCNCC(O)COCc1ccc(Cl)cc1)c2cccc(C)c2.OC(=O)C(=O)O	5480	19
1959263	predicted	3.04416274505075	4.99103908683341	enhancer	molregno	1959263	CC(C)(NS(=O)(=O)c1ccccc1F)C(=O)NC2C3CC4CC2CC(C4)(C3)C(=N)NO	10803	2
441250	predicted	4.60489434422072	2.91766579234275	inhibitor	molregno	441250	CCCCCCCCCNc1ccccc1c2ccccc2	3226	2
2077964	predicted	4.55225	3.74916677671341	inhibitor	molregno	2077964	[I-].CCCCCC[n+]1ccc(\C=C\c2ccc(cc2)N(C)C)cc1	4110	3
585671	predicted	4.55225	3.74916677671341	inhibitor	molregno	585671	[I-].CCCCCC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C	4110	8
585671	predicted	4.55225	3.74916677671341	inhibitor	molregno	585671	[I-].CCCCCC[n+]1ccccc1C=Cc2ccc(cc2)N(C)C	4110	8
791817	predicted	6.568	2.00043451177402	inhibitor	molregno	791817	CC1(C)CC(CC(C)(C)N1)Nc2ccc(Nc3ccccc3)cc2	5015	31
213230	predicted	3.19684797677964	5.1504496219038	enhancer	molregno	213230	OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)[C@@H](Cc1ccccc1)C(=O)O)CC(=O)O	1222	2
213232	predicted	3.19684797677964	5.1504496219038	enhancer	molregno	213232	OC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)[C@H](Cc1ccccc1)C(=O)O)CC(=O)O	1222	2
183668	predicted	3.08756998055775	5.07799762509446	enhancer	molregno	183668	CCCCOc1ccc(NC(=N)Nc2ccc(OCCCC)cc2)cc1	240	9
1057856	predicted	3.22338273657659	5.58680645530727	enhancer	molregno	1057856	CCCCCCCCc1ccc(NC(=O)Nc2ccc(cc2)S(=O)(=O)N)cc1	7093	7
1347155	predicted	3	5.46194710156746	enhancer	molregno	1347155	COCN1N=CC(=C(OC)C1=O)c2ccc(OCCCN3CCC[C@H]3C)cc2	8542	2
1347156	predicted	3	5.46194710156746	enhancer	molregno	1347156	COCN1N=CC(=C(C1=O)c2ccc(OCCCN3CCC[C@H]3C)cc2)OC	8542	2
345321	predicted	3.05902280322291	5.05242557916554	enhancer	molregno	345321	CC(C)(C)CCN1[C@H](C(=C(C1=O)C2=NS(=O)(=O)c3ccccc3N2)O)C(C)(C)C	2655	2
363705	predicted	4.37901705487137	3.22589780119774	inhibitor	molregno	363705	Cc1ncc(CO)c(CNc2ccc(OCCCCCCC(=O)NO)cc2)c1O	2778	2
855827	actual	3	5.17609125905568	enhancer	molregno	855827	CCOCCCN=C(S)Nc1cc(OCC)c(NC(=O)c2occc2)cc1OCC	5259	3
277036	predicted	3.26686011899255	5.13442616599796	enhancer	molregno	277036	CCCN(CCc1ccc(OC)cc1)C(=O)[C@@H]2OC(=C[C@H](N)[C@H]2NC(=O)C)C(=O)O	1627	2
844902	actual	5.434	2.00043451177402	inhibitor	molregno	844902	CC(C)c1ccc(NC2CCCN(C2)C(=O)CCc3scnc3C)cc1	5727	4
979979	predicted	4.2985	2.97295316159737	inhibitor	molregno	979979	CN(C)CCCNc1ncnc2c1c(C)c(C)n2CCc3ccccc3	6896	11
814932	actual	5.597	2.00043451177402	inhibitor	molregno	814932	CN(C)CCCNc1cc(nc2c(cnn12)c3ccccc3)C(C)(C)C	5577	23
792427	actual	6.415	2.00043451177402	inhibitor	molregno	792427	CCN(CC)c1ccc(NC(=O)CN2CCN(CC2)c3ccccn3)cc1	2406	7
925795	actual	5.449	2.00043451177402	inhibitor	molregno	925795	CC1CN(CCN1c2cccc(C)c2)C(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4	4645	10
772424	predicted	5.449	2.44418833149007	inhibitor	molregno	772424	Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4	4645	3
441802	predicted	4.52575874784653	2.62880059919184	inhibitor	molregno	441802	CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C.CS(=O)(=O)O	3227	2
441802	predicted	4.52575874784653	2.62880059919184	inhibitor	molregno	441802	CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C.CS(=O)(=O)O	3227	2
113265	predicted	4.43612358041908	3.8557656409666	inhibitor	molregno	113265	C[C@]12CC[C@H]3[C@@H](CCC4=C\C(=N\O)\CC[C@H]34)[C@@H]1CC[C@@]2(O)C=C=C	1029	6
130302	predicted	4.36923008707426	2.5009603274925	inhibitor	molregno	130302	CC1(C)[C@H]2C[C@H](CC(=O)CCCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2	1919	2
117615	predicted	3.24239510428813	4.98450397597639	enhancer	molregno	117615	CCOC(=O)CNC(=O)[C@@H](CSCc1ccc(Br)cc1)NC(=O)CCC(N)C(=O)OCC	1381	3
2058212	predicted	3	5.56595438840327	enhancer	molregno	2058212	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@](C)(CBr)C(CC#N)[C@@H]3CC=C2C1	11383	2
572476	predicted	3.02582202869827	5.18913302557617	enhancer	molregno	572476	COc1ccc2CN(C)CC[C@@]34C=C[C@@H](C[C@@H]3Oc1c24)OP(=O)(OP(=O)(O)O)N(CCCl)CCCl	4024	7
2078256	predicted	3.02300066962833	5.58757045037155	enhancer	molregno	2078256	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)[C@@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O)NC(=O)Cc4cc(Cl)c(F)cn4	2800	2
112830	predicted	3.03844305873067	5.83204379998068	enhancer	molregno	112830	CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl)OCc2ccccc2	1209	2
112829	predicted	3.03844305873067	5.83204379998068	enhancer	molregno	112829	CC(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl)OCc2ccccc2	1209	2
296520	predicted	4.31974004353713	3.23837226677462	inhibitor	molregno	296520	CCC1=C(C)NC(=O)C(=C1Cc2cc(C)cc(C)c2)N(C)CCOC	2317	3
250106	predicted	4.54649768607666	2.90560846575706	inhibitor	molregno	250106	CCN(CC)CCCCN1C(=O)CC2(CCCc3cc(O)ccc23)C1=O	2258	2
249630	predicted	4.54649768607666	2.83497299867284	inhibitor	molregno	249630	CCN(CC)CCCCN1C(=O)CC2(CCCc3ccc(O)cc23)C1=O	2258	2
1624494	predicted	3.32655	5.24704861262887	enhancer	molregno	1624494	COC[C@H](C)Oc1nc(C2CC2)c(s1)C(=O)N[C@@H]3C4CC5CC3C[C@@](O)(C5)C4	9510	2
1624493	predicted	3.32655	5.24704861262887	enhancer	molregno	1624493	COC[C@@H](C)Oc1nc(C2CC2)c(s1)C(=O)N[C@@H]3C4CC5CC3C[C@@](O)(C5)C4	9510	2
79504	predicted	3.16835586920025	5.90221654819385	enhancer	molregno	79504	CCOC(=O)CCCCOC(COCc1ccc(OC)cc1)Cn2ccnc2	1445	3
1425645	predicted	3.2115833746302	5.54582873524215	enhancer	molregno	1425645	CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc3ccc(C)cc3C	8778	3
1425651	predicted	3.0374792422943	5.50019554007722	enhancer	molregno	1425651	CCc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1	8778	3
1426743	predicted	3.02387862809176	5.50019554007722	enhancer	molregno	1426743	CCc1ccccc1Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C	8778	3
1408938	predicted	4.66331540334036	2.80749542097721	inhibitor	molregno	1408938	CC(C)c1ccc(NC2CCCN(C2)C(=O)CCn3nccc3C)cc1	5727	2
1027638	predicted	4.30958872375174	3.17177029461161	inhibitor	molregno	1027638	CC(C)c1ccc(NC2CCCN(C2)C(=O)CCc3cnn(C)c3)cc1	5727	3
997685	actual	5.442	2.00043451177402	inhibitor	molregno	997685	CCc1n[nH]c(C(=O)N2CCCC(C2)Nc3ccc(cc3)C(C)C)c1C	5706	6
929708	actual	4.312	2.00043451177402	inhibitor	molregno	929708	CCN(CC)c1ccc(NC(=O)Cn2cc3CC(C)CCc3n2)c(C)c1	6309	15
852702	actual	5.415	2.00043451177402	inhibitor	molregno	852702	CCCc1cc(C(=O)N2CCCC(C2)Nc3ccc(C)c(C)c3)n(C)n1	5706	8
553111	predicted	4.34445813217831	3.33411437592585	inhibitor	molregno	553111	Cl.CCc1cc(NC2=CC(=O)N(CCCCN3CCOCC3)C(=O)N2)ccc1C	2549	7
553111	predicted	4.34445813217831	3.33411437592585	inhibitor	molregno	553111	Cl.CCc1cc(NC2=CC(=O)N(CCCCN3CCOCC3)C(=O)N2)ccc1C	2549	7
517381	predicted	3.14201022600963	5.12223708544223	enhancer	molregno	517381	C[C@H](N)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NCc3ccccc3	1735	2
252910	predicted	3	5.43573732921577	enhancer	molregno	252910	CCCC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C#N	113	2
617708	predicted	4.38868436263226	2.64424883304378	inhibitor	molregno	617708	CCCCCCNC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(CCN)cc2	4299	2
787352	actual	3	5.14017870316504	enhancer	molregno	787352	COc1cccc(CN2CCNC(=O)C2CC(=O)NCCCN3CCCC3=O)c1	5747	6
11388	predicted	3.16643185042267	5.016190538995	enhancer	molregno	11388	OC(=O)CS(=O)(=O)N1CCC(CC1)C(=O)N2CCC3(CC2)CCN(C3)c4ccncc4	1870	4
47952	predicted	3.15546430721456	5.52213179221375	enhancer	molregno	47952	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(cc1)C(=N)N)C(=O)O	178	3
47069	predicted	3.04487201941876	5.52213179221375	enhancer	molregno	47069	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCOc1ccc(cc1)C(=N)N)C(=O)O	178	3
47918	predicted	3.04487201941876	5.52213179221375	enhancer	molregno	47918	CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(cc1)C(=N)N)C(=O)O	178	3
1153775	predicted	3.19684797677964	5.52213179221375	enhancer	molregno	1153775	CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(cc1)C(=N)N)C(=O)O	178	3
244746	predicted	3.04487201941876	5.52213179221375	enhancer	molregno	244746	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(cc1)C(=N)N)C(=O)O	178	3
955604	actual	5.908	2.00043451177402	inhibitor	molregno	955604	CC(NC(=O)c1ccc(cc1)N(C)C)C(N2CCN(C)CC2)c3cccs3	5854	5
1384358	predicted	3.22051252687677	5.02460897096883	enhancer	molregno	1384358	CC1(C)[C@@H]2C[C@H]1C=C(CCNc3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)C2	67	4
168143	predicted	3.03700085000121	5.52213179221375	enhancer	molregno	168143	NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)N[C@H](Cc2ccccc2)C(=O)O)C=O	461	5
409822	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	409822	NC(=N)NCCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccccc2	139	3
409827	predicted	3.39369595355928	5.50801145322564	enhancer	molregno	409827	NC(=N)NCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCc2ccccc2	139	3
1547285	predicted	3.06858616936011	5.25975271169471	enhancer	molregno	1547285	N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]2CCCNC(=O)CC[C@H](NC(=O)CNC2=O)C(=O)N	140	5
293813	predicted	3.19684797677964	5.16160506454743	enhancer	molregno	293813	NC(=N)N1CCC[C@H](NC(=O)C2CCN2C(=O)[C@@H](CO)NC(=O)OCc3ccccc3)C1O	311	4
1995797	predicted	3.40090574332171	5.06676304354679	enhancer	molregno	1995797	CCN1C[C@H](C)N(C[C@H]1C)C(=O)N2Cc3c(NC(=O)c4cnccn4)n[nH]c3C2(C)C	11165	2
751826	actual	3	5.50060235056919	enhancer	molregno	751826	CCOC(=O)C(CCOCCOc1ccc(OC)cc1CC=C)C(=O)OCC	5097	3
1781890	predicted	3.03172187461274	5.58757045037155	enhancer	molregno	1781890	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)[C@@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O)NC(=O)Cc4ccc(Cl)cn4	2800	3
1781893	predicted	3.03172187461274	5.58757045037155	enhancer	molregno	1781893	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)[C@@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O)NC(=O)Cc4cc(Cl)ccn4	2800	3
1724617	predicted	4.54958091943965	3.75657935268478	inhibitor	molregno	1724617	FC1(F)CCN(CC1)C2CCC3(CC2)OOC4(OO3)C5CC6CC(CC4C6)C5	3331	3
1084001	actual	3	5.01737409606942	enhancer	molregno	1084001	CC(C)(CNC(=O)CC1N(Cc2cccc(F)c2)CCNC1=O)N3CCOCC3	5747	2
1781889	predicted	3.03172187461274	5.58757045037155	enhancer	molregno	1781889	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)[C@@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O)NC(=O)Cc4ccc(F)cn4	2800	3
676728	predicted	3.05290739610867	5.09173283600242	enhancer	molregno	676728	Cl.COc1cc(NCCCCCCN2CC[S+]([O-])CC2)c3nccc(C)c3c1	1715	2
943161	actual	3	8.99995656838041	enhancer	molregno	943161	Cl.CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)CN3CCN(C)CC3)cc12	6575	4
893203	actual	5.717	2.00043451177402	inhibitor	molregno	893203	COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)N(C)C3CCCCC3	6926	6
118351	predicted	3.6625	5.09685952151153	enhancer	molregno	118351	CCCCN1C(=O)N(CCCC)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@]4(C[C@H]34)C(=O)NC)c2C1=O	1210	3
1838788	predicted	3.05940463885564	5.1808394124761	enhancer	molregno	1838788	Cc1nc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)cnc2C(=O)N)cc(OCC(C)(C)O)n1	10055	3
29659	predicted	3.00575016740708	5.43198936269228	enhancer	molregno	29659	CCC(=O)C1C2CCC(CC1c3ccc(cc3)C(C)(C)C)N2C	7	3
198107	predicted	3	5.24404138950328	enhancer	molregno	198107	CCCCCCCOC(=O)C1=C(CCN(CC)C1)c2ccccc2.OC(=O)C(=O)O	2124	6
289701	predicted	4.78291666666667	2.37291326394387	inhibitor	molregno	289701	COc1cc(N)c(Cl)cc1C(=O)NC2CCN(CC3CCN(CC3)C(=O)CN)CC2	1579	3
171197	predicted	5.0353114328102	5.16788672930105	both	molregno	171197	[Br-].[Br-].C(CCCCC[n+]1ccccc1)CCCCC[n+]2ccccc2	1401	6
84303	predicted	5.04539019958603	3.75936592095757	inhibitor	molregno	84303	[Br-].[Br-].Cc1ccc[n+](CCCCCCCCC[n+]2cccc(C)c2)c1	1401	2
1480479	predicted	4.41599430837938	4.50506413966382	both	drug	CONCKURCHINE	C[C@@H]1N=C[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N)CC[C@]45C)[C@@H]2CC[C@H]13	8930	2
576264	predicted	4.37212657479566	2.71560340560568	inhibitor	molregno	576264	CC1CCCCC1C(=O)Nc2cc(CN3CCOCC3)c(C)cc2C	4084	4
385518	predicted	4.33315883949886	3.77619826053464	inhibitor	molregno	385518	CCCCCCCCCCC#CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)NC1=O	612	4
676625	predicted	3	5.22721221862539	enhancer	molregno	676625	Cl.CCCCN(CCCC)CCCOc1ccc(cc1)c2csc(C)n2	1820	4
1948071	predicted	3.22537484479184	5.06917649772384	enhancer	molregno	1948071	CCC(CC)(NC(=O)c1ccc(N2CC(C2)OC)c(OCC3CC3)n1)C(=O)NC	10748	2
1759990	predicted	3.11258201953293	5.05409475384063	enhancer	molregno	1759990	COC(=O)N1CCC(C)(CN2CCC3(CC2)CN(c4ncccc34)S(=O)(=O)C)CC1	9809	3
1781887	predicted	3.02300066962833	5.15237312413826	enhancer	molregno	1781887	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)[C@@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O)NC(=O)Cc4ccccn4	2800	3
2078258	predicted	3.02300066962833	5.56886908887472	enhancer	molregno	2078258	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)[C@@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O)NC(=O)Cc4ccc(O)cn4	2800	2
1985098	predicted	4.53563998974235	3.3817190216568	inhibitor	molregno	1985098	CN([C@@H]1CC[C@@H](CS(=O)(=O)N2CCCC(C2)OCC(=O)N)CC1)c3ncnc4[nH]ccc34	11240	4
232442	predicted	3.06166808333535	5.07507849584542	enhancer	molregno	232442	NC(=N)NCCC[C@H](NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O)C=O	1529	4
294014	predicted	3	5.16160506454743	enhancer	molregno	294014	CC(O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]2CCCN(C2O)C(=N)N	311	4
294757	predicted	3	5.16160506454743	enhancer	molregno	294757	C[C@H](NC(=O)[C@@](C)(CO)NC(=O)OCc1ccccc1)C(=O)N[C@H]2CCCN(C2O)C(=N)N	311	4
2058934	predicted	3.19684797677964	5.322882922354	enhancer	molregno	2058934	COC(=O)N1CC[C@H]2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@]13C[C@@H]23	507	5
2058933	predicted	3.19684797677964	5.322882922354	enhancer	molregno	2058933	COC(=O)N1C[C@H]2C[C@H]3C[C@@]13C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2	507	5
115083	predicted	4.30984101796465	2.73646320420887	inhibitor	molregno	115083	CC[C@@H]1CC2C3CCC(=O)C3(C)CCC2C4(C)CCCC=C14	1042	2
2090033	predicted	4.4196146631799	3.69025275524574	inhibitor	molregno	2090033	COC(=O)[C@]12CC[C@@]3(C)CC=C(CO)C=C[C@H]3[C@@H]1CC[C@@H]2C(C)C	1779	2
631346	predicted	3.03388913495641	5.27252375516824	enhancer	drug	MIOGATRIAL	CC1(C)CCC[C@]2(C)[C@@H](CC\C=C(/CC=O)\C=O)[C@H](CC[C@@H]12)C=O	4378	2
937569	predicted	4.66554356016252	2.44371488611824	inhibitor	molregno	937569	[Na+].CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](CC[C@@]4(C)[C@H]3CC[C@@]12C)OS(=O)(=O)[O-]	1199	4
705734	predicted	4.66554356016252	2.41611392089385	inhibitor	drug	PREGNENOLONE SULFATE SODIUM	[Na+].CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]	1199	5
1021496	predicted	4.66554356016252	2.40437982870444	inhibitor	molregno	1021496	[Na+].CC(=O)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OS(=O)(=O)[O-]	1199	5
754715	predicted	4.60123800460697	2.68552079730836	inhibitor	molregno	754715	CC(=O)[C@H]1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OS(=O)(=O)O	1199	7
522139	predicted	4.56603934155518	2.86828143328907	inhibitor	molregno	522139	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](C2)NC3CCN(Cc4ccccn4)CC3	3569	2
1972911	predicted	3.18278867192686	5.14518944925878	enhancer	molregno	1972911	CCCCCCCCCCCCNC(=O)Nc1ccc2[nH]ccc2c1	10984	2
202477	predicted	4.5978801949376	2.78628732652344	inhibitor	molregno	202477	CCCCCC(=O)Nc1ccc2N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)Cc2c1	112	2
562626	predicted	4.54	4.81586568268577	both	molregno	562626	Cc1c2CCN(CC3CCC3)c2c(NC(=O)C(C)(C)C)c(C)c1NS(=O)(=O)C	3878	3
987730	actual	3	6.99563519459755	enhancer	molregno	987730	CCCCCC(=O)Nc1cc(ccc1N2CCCCC2)S(=O)(=O)N3CCOCC3	6951	7
280345	predicted	4.3382953887605	3.25683033972833	inhibitor	molregno	280345	CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO)C(C)(C)C	3	4
139298	predicted	4.46989382593113	3.50132949389008	inhibitor	molregno	139298	CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(C)(C)C	44	3
1062842	predicted	3.01426327850439	5.1070369687391	enhancer	drug	AMDINOCILLIN PIVOXIL	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C\N3CCCCCC3)C2=O	2096	2
949067	predicted	3	5.03177060398963	enhancer	molregno	949067	CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](\N=C/N3CCCCCC3)C2=O	2096	3
378157	predicted	3.06166808333535	5.17796662590137	enhancer	molregno	378157	CC(=O)N1CCN(CC1)C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3CCCNc23	525	2
40131	predicted	3.16121649315656	5.22331900697227	enhancer	molregno	40131	NC(=N)NCCC[C@@H](CCl)NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)CN12	778	18
1006562	actual	3	5.45425837176016	enhancer	molregno	1006562	CC(C)CCN1CCN(Cc2ccc(C#CC(C)(C)O)s2)CC1CCO	6490	3
1267663	predicted	3.8545	5.30893676670409	enhancer	molregno	1267663	CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(C)c(C)nc2n1	7978	2
1166630	predicted	3.19684797677964	5.86068789333487	enhancer	molregno	1166630	CC(C)[C@H](NC(=O)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N	4251	2
1791625	predicted	3.19684797677964	5.1869391526073	enhancer	molregno	1791625	NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)NCC(=O)N	2578	3
375924	predicted	3.22928635256315	5.01234925169215	enhancer	molregno	375924	COC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@H]4C[C@@]3(CCC12)C[C@@H]4CO	2865	2
179449	predicted	4.19792464347437	5.13396733133061	enhancer	molregno	179449	CN(CCCCN1CCCC1)CCCN(C)CCc2ccc(Cl)c(Cl)c2	419	3
734718	actual	6.882	2.00043451177402	inhibitor	molregno	734718	CCCCN(CCCNC(=O)C1CCN(CC1)S(=O)(=O)CC)c2ccccc2	6041	11
814028	actual	5.83	2.00043451177402	inhibitor	molregno	814028	CCCS(=O)(=O)N1CCCC(C1)C(=O)NCCCN(CC)c2cccc(C)c2	6895	5
1176024	predicted	3.06166808333535	5.31136961826835	enhancer	molregno	1176024	COc1ccc2N(CCN[C@@H]3CC[C@@H](CNS(=O)(=O)C(C)C)CC3)CCOc2c1	7646	2
729088	actual	6.183	2.00043451177402	inhibitor	molregno	729088	O=P(CN1CCN(CC1)c2ccccc2)(N3CCCCC3)N4CCCCC4	6092	4
1366852	predicted	3.01143937264017	5.52213179221375	enhancer	molregno	1366852	CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NO	140	2
711050	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	711050	NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	1574	2
710936	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	710936	NCCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	1574	4
710721	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	710721	NCCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	1574	4
710829	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	710829	NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O	1574	2
846146	actual	3	5.14017870316504	enhancer	molregno	846146	Cl.CC(C)C1CCC(C)CC1OCC(O)CNC(C)c2ccccc2	5720	15
632608	predicted	3.14578148774331	5.30421970713209	enhancer	molregno	632608	CCN(CC)Cc1ccc(OCCCCCCN2CCCC2)cc1	4401	3
632463	predicted	3.30890963851757	5.41242786015124	enhancer	molregno	632463	CCN(CC)Cc1ccc(OCCCCCN2CCCCC2)cc1	4401	3
1353860	predicted	3	4.98658249426492	enhancer	molregno	1353860	C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN3CCNCC3)O[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5.OC(=O)C(=O)O	1960	2
630885	predicted	3.19684797677964	5.37473072458781	enhancer	molregno	630885	CC(C)(C)OC(=O)[C@@H]1C[C@H](CC(=O)O)[C@H]2CC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N12	275	3
645741	predicted	3.19684797677964	5.12051215008073	enhancer	molregno	645741	CN1CCN(CC1)C(=O)CCCN([C@H]2C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C)C(=O)O)C(=N)N	247	3
1041509	predicted	3.19684797677964	5.87744329288223	enhancer	molregno	1041509	CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NNc1ccccc1	4251	2
98129	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	98129	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)C)C(=O)O	104	3
37669	predicted	3.14405895742978	4.98118759093963	enhancer	molregno	37669	CCCC1CCC(CC1)N2CCC(CC2)N3[C@@H]4CCCC[C@H]4NC3=O	232	3
509324	predicted	4.40523500216801	5.1994655129876	both	molregno	509324	CN(C)CC(C)(C)CNC(=O)C1CCN(CC1)c2cc(nc(N)n2)N3CCOCC3	3480	3
570580	predicted	3.04623544871771	5.16501019354889	enhancer	molregno	570580	COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(n1)C(C)C)NC(=O)OC(C)(C)C	4008	4
98128	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	98128	CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)C)C(=O)N	104	3
1353861	predicted	3.15358236670988	5.04087773195063	enhancer	molregno	1353861	CC(C)CNCCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.OC(=O)C(=O)O	1960	2
632460	predicted	3.30955247173174	5.38795716139965	enhancer	molregno	632460	CCCN(CCC)CCCCOc1ccc(CN(CC)CC)cc1	4401	3
399773	predicted	4.36875435275726	2.74805542140759	inhibitor	molregno	399773	[Br-].[Br-].ClC(CC1CC[N+]2(CCCC2)CC1)CC3CC[N+]4(CCCC4)CC3	3028	2
347792	predicted	3.06166808333535	5.0201745706506	enhancer	molregno	347792	C1CCCC(CCC1)N2CCCN(CC2)C3CCCCCCC3	2671	2
693311	predicted	3	4.99598405097848	enhancer	molregno	693311	CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O	349	4
1249223	predicted	3	4.9868220265605	enhancer	drug	APRAMYCIN	CN[C@H]1[C@@H](O)C2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)CC2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O	349	9
466956	predicted	3.11454276357095	5.31414016214155	enhancer	molregno	466956	CCCC1(CCC)OOC(CCC)(CCC)OOC(CCC)(CCC)OO1	3734	3
328602	predicted	3	5.25409218611771	enhancer	molregno	328602	CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OCC(O)CN	349	3
644449	predicted	3	5.25409218611771	enhancer	molregno	644449	CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OC[C@H](O)CN	349	3
1369810	predicted	3	5.25409218611771	enhancer	molregno	1369810	CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OC[C@@H](N)CN	349	3
1369717	predicted	3	5.25409218611771	enhancer	molregno	1369717	CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(O)C1OC[C@H](N)CN	349	3
641513	predicted	4.561	3.06052599296983	inhibitor	molregno	641513	CCCCCCCCCCCCC(=O)NC(COCCC)COP(=O)(O)OCCO	390	2
1955101	predicted	4.8145	3.19490992678149	inhibitor	molregno	1955101	OC(=O)c1ccc(cc1)c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c4ccccc24	10779	3
1063037	predicted	4.45029790850136	2.37605029024601	inhibitor	molregno	1063037	OC(=O)c1cc(ccc1F)c2ccc(\C=C\3/SC(=S)N(C3=O)c4cccc(c4)C(F)(F)F)[nH]2	7131	3
1063038	predicted	4.43894196246551	2.37605029024601	inhibitor	molregno	1063038	OC(=O)c1cccc(c1F)c2ccc(\C=C\3/SC(=S)N(C3=O)c4cccc(c4)C(F)(F)F)[nH]2	7131	3
298752	predicted	4.31246084377684	2.27977067289	inhibitor	molregno	298752	OC(=O)\C(=C\c1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O)\c3cccc4ccccc34	2332	8
2036735	predicted	5.492	2.57723372688056	inhibitor	molregno	2036735	OC(=O)c1ccc(cc1)n2cc(C#N)c3cc(ccc23)c4ccc(O)c(Cl)c4	10908	2
1586435	predicted	3.06714456433464	4.9951374879646	enhancer	molregno	1586435	Cc1cc2OC(=CC(=O)c2cc1Cl)c3ccc(Oc4ccc(Cl)cc4)cc3	1072	2
1725081	predicted	4.43587628342342	3.0566417333808	inhibitor	molregno	1725081	[O-][n+]1cc(Cl)c(NC(=O)C(=O)c2cc(Cc3ccc(Cl)cc3)n4ccccc24)c(Cl)c1	9571	5
1344782	predicted	3.03085571517285	5.10569493663848	enhancer	molregno	1344782	COc1ccc2N=C3c4ccccc4C(=O)C3(Sc2c1)c5ccc(Cl)cc5	8544	5
1341895	predicted	3.01197330926957	5.11196542229579	enhancer	molregno	1341895	Clc1ccc(cc1)C2=NC(=O)\C(=C\c3ccc(Oc4ccccc4)cc3)\S2	8515	3
1341894	predicted	3	5.05509963586261	enhancer	molregno	1341894	Clc1ccc(cc1)C2=NC(=O)\C(=C\c3cccc(Oc4ccccc4)c3)\S2	8515	2
883976	actual	5.451	2.00043451177402	inhibitor	molregno	883976	OC(=O)C(N1C(=S)S\C(=C\c2oc(cc2)c3cccc(Cl)c3)\C1=O)c4ccccc4	4670	35
982076	predicted	4.90971469575585	2.11102305222695	inhibitor	molregno	982076	OC(=O)C(N1C(=S)S\C(=C\c2oc(cc2)c3ccccc3Cl)\C1=O)c4ccccc4	4670	30
970298	predicted	4.3103095152088	2.09864659923926	inhibitor	molregno	970298	OC(=O)c1cc(ccc1Cl)c2oc(\C=C/3\SC(=S)N(Cc4ccccc4)C3=O)cc2	4750	33
120009	predicted	3.10375654919457	5.25086114504155	enhancer	molregno	120009	[O-][N+](=O)c1cccc(Cl)c1Oc2ccccc2CC(=O)OC3OC(=O)c4ccccc34	1693	2
1162668	predicted	3	5.06124573922734	enhancer	molregno	1162668	Fc1ccc(cc1)c2nc(\C=C/3\C(=O)Nc4ccccc34)c5ccccn25	7551	2
1293108	predicted	4.2885	3.40528689992095	inhibitor	molregno	1293108	Nc1c2ccccc2nc3ccc4C(=O)C=C(Oc4c13)c5ccccc5	230	27
2036754	predicted	6.1265	2.00043451177402	inhibitor	molregno	2036754	OC(=O)c1ccc(cc1O)n2cc(C#N)c3cc(ccc23)c4ccccc4	10908	2
2036755	predicted	6.1265	2.00043451177402	inhibitor	molregno	2036755	OC(=O)c1ccc(cc1O)n2cc(C#N)c3ccc(cc23)c4ccccc4	10908	2
701686	predicted	6.25375	3.12371545694175	inhibitor	molregno	701686	Nc1ccc(cc1)c2nc(cs2)c3ccc4oc5c(cccc5c4c3)C(=O)O	4531	4
455146	predicted	4.80672200722024	2.91519266630427	inhibitor	molregno	455146	Oc1ccc(cc1O)C(=O)C=C2c3ccccc3C(=O)c4ccccc24	1986	8
1028352	predicted	5.98287226480194	2.61774894775617	inhibitor	molregno	1028352	OC(=O)c1cccc2cccc(c3cccc4cccc(C(=O)O)c34)c12	7027	2
1626991	predicted	3	5.21716773292409	enhancer	molregno	1626991	Cc1nn(c(C)c1c2nnc3cncc(Oc4ccc(Cl)c(Cl)c4)n23)c5ccc(F)cc5	9523	2
806744	actual	3	5.41017446508905	enhancer	molregno	806744	[O-][N+](=O)c1ccc(Cl)c(c1)C(=O)N2CC(=O)Nc3ccc(F)cc3C2c4ccccc4	7017	4
345837	predicted	3.20200173808098	5.19026714114081	enhancer	molregno	345837	Fc1cccc(COc2ccc(Nc3ncncc3C#Cc4cc[nH]n4)cc2Cl)c1	2661	3
683640	predicted	4.38243540705996	3.17700128054167	inhibitor	molregno	683640	OC(=O)c1ccc(Nc2ccnc3ccc(cc23)c4ccc(Cl)cc4)cc1	1588	2
729830	actual	3	5.01737409606942	enhancer	molregno	729830	[O-][S+](Cc1c(oc2ccccc12)C(=O)c3ccc(Cl)cc3)c4ccccc4	5526	20
1786174	predicted	3.09987280226087	5.04968498063727	enhancer	molregno	1786174	Fc1ccccc1c2nc3ccc(Nc4ccnc5ccccc45)cc3[nH]2	5459	3
1994208	predicted	3.05290739610867	5.59066052890961	enhancer	molregno	1994208	Fc1ccccc1c2ccc3nccc(Nc4cccc5[nH]ncc45)c3c2	3120	3
1986413	predicted	3.2499553378747	5.88076424461175	enhancer	molregno	1986413	Fc1cc(ccc1c2nc[nH]n2)c3cnn4ccc(nc34)N5C(COC5=O)c6ccccn6	10944	2
1986427	predicted	3.31162342121005	5.88076424461175	enhancer	molregno	1986427	Fc1cc(ccc1c2nc[nH]n2)c3cnn4ccc(nc34)N5[C@H](COC5=O)c6cccnc6	10944	2
1332858	predicted	3.34567018051666	5.00788469959205	enhancer	molregno	1332858	O=C(Nc1ccc(cc1)c2nc3ccccc3[nH]2)c4oc5ccccc5c4	5810	2
735995	actual	3	5.17609125905568	enhancer	molregno	735995	O=C(Nc1ccc2OCOc2c1)c3cc(nc4ccccc34)c5cccnc5	6176	15
34454	predicted	3.15619567855229	5.9641236334625	enhancer	molregno	34454	OC(=O)Cc1cccc2c1Cc3c2nc(O)c4nc(cn34)c5ccc(cc5)C(=O)O	692	12
489654	predicted	4.88956714551855	2.30232360427597	inhibitor	molregno	489654	OC(=O)c1ccc(cc1O)\N=C\c2c3ccccc3cc4ccccc24	3724	2
298034	predicted	4.36508404166767	3.8048789468901	inhibitor	molregno	298034	C(=C/c1cccc2ccccc12)/c3ccc4ccccc4c3	1284	6
136580	predicted	4.36508404166767	3.8048789468901	inhibitor	molregno	136580	C(=C/c1ccc2ccccc2c1)/c3ccc4ccccc4c3	1284	5
360170	predicted	4.35393486925575	2.20292586167738	inhibitor	molregno	360170	OC1=C(C(=O)Nc2ccc(Br)cc2)C(=O)N(N1c3ccccc3)c4ccccc4	2763	5
2084540	predicted	4.38277762026583	2.72298791096649	inhibitor	molregno	2084540	CC(NC(=O)c1ccc2[nH]nc(c3cc(F)c(O)c(F)c3)c2c1)c4cccc(Cl)c4	11532	4
1175331	predicted	4.31206714551855	2.82159962531018	inhibitor	molregno	1175331	Nc1cccc(Cn2c(C(=O)O)c(c3ccccc3F)c4cc(Cl)ccc24)c1	4634	2
1684095	actual	5.25	2.00043451177402	inhibitor	molregno	1684095	COc1cc(\C=N\Nc2ccc(Cl)c(c2)C(=O)O)ccc1OC(=O)c3ccccc3F	4662	17
1971204	predicted	3.04632072767783	5.43894980084988	enhancer	molregno	1971204	NC(=O)Nc1ccc(cc1)C(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2	10880	3
81478	predicted	3.14201022600963	5.20161693598678	enhancer	molregno	81478	Cn1cc(C2=C(C(=O)NC2=O)c3cn(C)c4cc(Cl)ccc34)c5ccccc15	2248	2
1082630	actual	3	5.23113882538659	enhancer	molregno	1082630	NC(=O)c1ccc(Cn2c(C(=O)c3ccc(Cl)cc3)c4ccccc4[n+]2[O-])cc1	6718	4
1430763	predicted	4.4355	3.34637373870576	inhibitor	molregno	1430763	CC(C(=O)O)c1ccc2c3cc(Cl)ccc3n(C(=O)c4ccccc4)c2c1	8803	2
56516	predicted	3.02845488772663	5.21384458185419	enhancer	molregno	56516	OC1=C(C(=O)Nc2ccccc2F)c3nc4cc5ccccc5cc4n3CC1	333	17
613777	predicted	4.35778987216624	2.44487926693886	inhibitor	molregno	613777	OC(=O)Cc1sc(nc1c2ccc(F)cc2)N(c3ccccc3)c4cccnc4	4275	2
591020	predicted	4.84484797677964	3.43273272760391	inhibitor	molregno	591020	CS(=O)(=O)c1cccc(c1)c2ccc(CN3C=C(C(=O)O)C(=O)c4cccc(F)c34)nn2	1861	2
2076904	predicted	3.07526757669155	5.47576405686144	enhancer	molregno	2076904	Cc1cc(\C=C\C#N)cc(F)c1Nc2cccc(Nc3ccc(cc3)C#N)n2	11506	2
2007592	predicted	4.12831091905494	5.50019554007722	enhancer	molregno	2007592	C\C(=N/NC(=O)c1ccncc1)\c2cnc3nnn(Cc4cc5cccnc5cc4F)c3n2	10915	2
620216	predicted	4.3435	2.5787594372305	inhibitor	molregno	620216	OC(=O)[C@@H](CC#Cc1cccc(F)c1)NC(=O)c2ccc3ccccc3c2	4318	2
1758010	predicted	4.4455	2.81297654057297	inhibitor	molregno	1758010	CC1=C\C(=N/NC(=O)c2cc3ccccc3cc2O)\c4c(O)cccc4C1=O	9821	2
597048	predicted	3.22946040407117	5.18675538424312	enhancer	molregno	597048	[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(CC(=O)O)cc4)cc1S(=O)(=O)[O-]	3183	4
597048	predicted	3.22946040407117	5.18675538424312	enhancer	molregno	597048	[Na+].Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(CC(=O)O)cc4)cc1S(=O)(=O)[O-]	3183	4
1735544	predicted	3.07711761442695	5.07721999708632	enhancer	molregno	1735544	CN(c1ccc(cc1)C#N)S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(cc3)C#N	9643	2
1833624	predicted	3.07567986046859	5.26753012827641	enhancer	molregno	1833624	Cc1ccc2NC(=O)C3(C4=C(NC(=O)NC4=O)Nc5[nH]nc(c6ccccc6)c35)c2c1	10014	3
1748011	predicted	4.30480870053738	2.80982778889725	inhibitor	molregno	1748011	O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5cn[nH]c5	9738	3
2053177	predicted	4.54575	2.89002465713461	inhibitor	molregno	2053177	COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(cc3)c4ccccc4	1072	2
529310	predicted	5.03965479325311	3.14403540665065	inhibitor	molregno	529310	Cc1cc(O)c2C(=O)c3c(O)cc(O)c4C(=O)C(C)(C)C5=CC(=O)c1c2C5c34	3895	3
378536	predicted	5.2005	2.40527307340261	inhibitor	molregno	378536	CCc1cc(O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2c1C(=O)OC	170	2
378534	predicted	4.992163232474	3.40249260998666	inhibitor	drug	ANHYDROMAGGIEMYCIN	CCc1cc(O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2c1C(=O)OC	170	3
838626	actual	3	5.0871501757189	enhancer	molregno	838626	Clc1ccc(Cl)c(NC(=O)Cn2c(COc3ccccc3)nc4ccccc24)c1	6635	3
1745574	predicted	3.08685836167154	5.39247576213485	enhancer	molregno	1745574	Cc1cccc(n1)c2[nH]c(CNc3cc(Cl)cc(Cl)c3)nc2c4ccc5ncnn5c4	9736	3
1745570	predicted	3.04021824557253	5.51687005913496	enhancer	molregno	1745570	Cc1cccc(n1)c2[nH]c(CNc3ccc(Cl)c(Cl)c3)nc2c4ccc5ncnn5c4	9736	3
1745565	predicted	3.04021824557253	5.51687005913496	enhancer	molregno	1745565	Cc1cccc(n1)c2[nH]c(CNc3cccc(Cl)c3Cl)nc2c4ccc5ncnn5c4	9736	3
882321	actual	5.764	2.00043451177402	inhibitor	molregno	882321	OC(=O)CCc1ccc(c2ccccc2)n1NC(=O)c3sc4ccccc4c3Cl	6565	3
456072	predicted	3	5.24883652343783	enhancer	molregno	456072	CN1C(=Nc2ccccc2C1=O)N\N=C(\C=C\c3occc3)/c4ccc(Cl)cc4	3542	3
325444	predicted	4.74947718523608	3.34661363274071	inhibitor	molregno	325444	CCOCN1OC(=O)C(=C1c2ccnc(Oc3ccc(F)cc3)n2)c4ccc(F)cc4	2524	2
1180507	predicted	3	5.10460559818419	enhancer	molregno	1180507	[O-][N+](=O)c1cn2C[C@@H](COc2n1)OCC#Cc3cccc(c3)c4ccc(OC(F)F)cc4	4040	2
1180502	predicted	3	5.10460559818419	enhancer	molregno	1180502	[O-][N+](=O)c1cn2C[C@@H](COc2n1)OCC#Cc3ccc(cc3)c4ccc(OC(F)F)cc4	4040	2
301948	predicted	3.19810823784851	5.07800829335633	enhancer	molregno	301948	Oc1ccccc1C2=Nc3cc(F)ccc3C(=O)N2CCc4ccccc4	2362	2
263298	predicted	3	6.07235581731055	enhancer	molregno	263298	C[S+]([O-])c1ccc(cc1)c2cc(c3ccc(F)cc3)c([nH]2)c4ccncc4	1869	3
1697012	predicted	3	5.27208083404757	enhancer	molregno	1697012	Fc1ccc(CC2S\C(=N/c3ccccc3)\N(C2=O)c4ccccc4)cc1	4989	3
884626	actual	3	6.99563519459755	enhancer	molregno	884626	Fc1ccc(cc1)C2CC(=O)N=C(S2)N(c3ccccc3)c4ccccc4	4841	9
1035381	actual	3	8.99995656838041	enhancer	molregno	1035381	[O-][N+](=O)c1ccc(CSc2nnc(Cc3ccccc3)n2c4ccc(F)cc4)cc1	5862	11
328334	predicted	4.362375	3.75500685814509	inhibitor	molregno	328334	OC(=O)C1(CC1)c2ccc(c(F)c2)c3ccc(cc3)c4ccc(O)cc4	2538	4
259728	predicted	3.05788283991691	5.0956517821226	enhancer	molregno	259728	Cc1c[nH]c2C(=O)C=C3N(CC4CC34c12)C(=O)c5ccc6ccccc6n5	1064	3
96602	predicted	5.21014805086087	3.17314520921493	inhibitor	molregno	96602	NC(=N)c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1	973	6
1318015	actual	3	5.14017870316504	enhancer	molregno	1318015	CC(=O)Nc1ccc(NC2=C\C(=N\S(=O)(=O)c3cccs3)\c4ccccc4C2=O)cc1	4663	39
1746307	predicted	5.02042470617885	3.16349019568809	inhibitor	molregno	1746307	COC(=O)c1cccc(NC(=O)c2sc3nc4cc5OCCOc5cc4cc3c2N)c1	9733	2
1604014	predicted	3.1053372024509	5.13264363920655	enhancer	molregno	1604014	O=C(Nc1nc2ccc(cc2s1)c3cccnc3)[C@H]4C[C@@H]4c5ccccc5	9392	2
1604013	predicted	3	5.3785546530151	enhancer	molregno	1604013	O=C(Nc1nc2ccc(cc2s1)c3ccncc3)[C@H]4C[C@@H]4c5ccccc5	9392	2
1366827	predicted	3.09624431323429	5.11241967376956	enhancer	molregno	1366827	Cn1c2ccccc2c3c4N=C(N)NC(=O)c4c5c6ccccc6n(C)c5c13	8640	59
950771	predicted	3.03367464347436	5.01290423814368	enhancer	molregno	950771	CN1N(C(=O)C(=C1C)NC(=O)c2cc3C(=O)N4C=CC=CC4=Nc3s2)c5ccccc5	3507	2
1623548	predicted	3.06102299841432	5.0874055329718	enhancer	molregno	1623548	Cl.COc1cnc2C3=C(C(=O)c2c1)c4ccc(cc4C(=O)N3CCCn5ccnc5)[N+](=O)[O-]	2766	9
2004405	predicted	3.09948500216801	6.65616632864519	enhancer	molregno	2004405	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccnc4ncsc34)c2)c5cncnc15	11068	2
261067	predicted	4.83125	2.78440214100366	inhibitor	molregno	261067	Cc1cccc2ccc(cc12)c3ccc([nH]3)c4ccc(cc4)C(=O)O	61	4
63519	predicted	4.50646684650197	3.00989657357933	inhibitor	molregno	63519	Cn1c(c2ccccc2)c(c3ccc(cc3)C(=O)O)c4ccccc14	123	3
185705	predicted	4.38545532420874	2.87160491527992	inhibitor	molregno	185705	OC(=O)Cc1ccc2[nH]c(c3ccccc3)c(c4ccccc4)c2c1	976	2
337190	predicted	3.03609068624955	5.14924320597158	enhancer	molregno	337190	O=C(OCc1ccccc1)c2[nH]c3ccccc3c2Sc4ccccc4	712	17
771958	actual	3	5.15806815492241	enhancer	molregno	771958	Cc1ccc(cc1)N2C(C(=O)c3ccc(O)cc3O)c4ccccc4C2=O	5000	28
1446001	predicted	4.81200066962833	3.68088540823131	inhibitor	molregno	1446001	OC(=O)c1c(O)cccc1CCc2ccc3nc(oc3c2)c4ccccc4	8854	2
2093000	predicted	4.30960256720292	3.40229222006063	inhibitor	molregno	2093000	Cl.OC1=C(C(NCc2occc2)c3ccccc3O)C(=O)c4ccccc4C1=O	11655	2
763129	actual	3	5.03476210625921	enhancer	molregno	763129	COc1ccc(CNC(=O)c2c(C)oc3C(=O)c4ccccc4C(=O)c23)cc1	4095	31
2092985	predicted	4.31033954866689	3.40229222006063	inhibitor	molregno	2092985	OC1=C(C(NCc2occc2)c3ccccc3O)C(=O)c4ccccc4C1=O	11655	2
1027526	actual	3	8.99995656838041	enhancer	molregno	1027526	Brc1ccc(cc1)C(=O)COC(=O)CSCC(=O)Nc2cccc3ccccc23	6865	4
687348	predicted	3.12981320354879	6.71000374838748	enhancer	molregno	687348	CCOC(=O)C1=C(NC(=C(C#N)C1c2ccccc2Cl)C)c3ccc(Cl)cc3	4484	2
588024	predicted	3.18578872139741	5.16293340409804	enhancer	molregno	588024	COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C1c3ccc(Cl)c(Cl)c3)C(=O)OC	4124	2
1964614	predicted	3	5.1915896604892	enhancer	molregno	1964614	Cc1nn2c(COCc3cn(Cc4ccc(F)cc4)nn3)c(nc2s1)c5ccc(Cl)cc5	10829	2
1006678	actual	3	4.98262590393058	enhancer	molregno	1006678	CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccc4nc(C)sc4c3	2568	13
1688331	actual	3	5.50060235056919	enhancer	molregno	1688331	Cc1oc(\C=N\NC(=O)CSc2nnc(c3ccccc3)n2c4ccc(Cl)cc4)cc1	6460	11
842375	predicted	3	5.50060235056919	enhancer	molregno	842375	Cc1oc(C=NNC(=O)CSc2nnc(c3ccc(Cl)cc3)n2c4ccccc4)cc1	6460	2
1697642	predicted	3.00866204483943	5.50060235056919	enhancer	molregno	1697642	Cc1oc(\C=N\NC(=O)CSc2nnc(c3ccc(Cl)cc3)n2c4ccccc4)cc1	6460	9
1950945	predicted	4.477	2.94276481014888	inhibitor	molregno	1950945	OC(=O)c1ccccc1NC(=O)CCc2ccc(cc2)c3ccc(O)c(Cl)c3	3055	2
403350	predicted	4.53126791333511	2.82357160945452	inhibitor	molregno	403350	OC(=O)c1ccccc1NC(=O)CCc2ccc(cc2)c3ccc(O)cc3Cl	3055	5
1998264	predicted	4.49392470617885	2.3350779429835	inhibitor	molregno	1998264	FC(F)(F)c1ccc(nn1)C2=CC(=O)N(C=C2)c3ccc4c5CCNCCc5[nH]c4c3	4626	2
1998293	predicted	4.49392470617885	2.3350779429835	inhibitor	molregno	1998293	FC(F)(F)c1ccc(nn1)C2=CC(=O)N(C=C2)c3ccc4c5CNCCCc5[nH]c4c3	4626	2
684025	predicted	3.18624638453792	6.05502378445635	enhancer	molregno	684025	C[C@]12CN(C[C@](C)(O1)[C@H]3[C@@H]2C(=O)N(C3=O)c4ccc(C#N)c(c4)C(F)(F)F)c5ncccn5	3230	4
1356858	predicted	3.12077327734543	5.16461170858078	enhancer	molregno	1356858	Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(cc4)C(F)(F)F)c3)c12	8608	4
1752945	predicted	5.03175	2.51176525647068	inhibitor	molregno	1752945	OC(=O)c1cc(ccc1O)n2c3CCCCc3cc2c4cccc(c4)C(F)(F)F	9677	2
1604517	predicted	4.31385719868743	3.11076574406394	inhibitor	molregno	1604517	CCCc1cc(ccn1)c2ccc(NS(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)cc2	9393	9
314150	predicted	3	5.01224910339698	enhancer	molregno	314150	CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F	2443	2
1966312	predicted	4.726625	2.89611558960183	inhibitor	molregno	1966312	Fc1ccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)C=C)cc23)cc1C#N	10854	2
1521965	predicted	3.17604527694113	5.12050280200527	enhancer	molregno	1521965	Fc1cnc(c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4)c12)n5cncn5	3061	4
1521964	predicted	3.22212701668213	5.45630136620485	enhancer	molregno	1521964	Fc1cnc(c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4)c12)n5nccn5	3061	2
401793	predicted	3.18746039165516	6.2252891379036	enhancer	molregno	401793	Fc1cnc(c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4)c12)n5ccnn5	3061	7
1950932	predicted	4.2825	2.71607064618019	inhibitor	molregno	1950932	OC(=O)c1ccccc1NC(=O)CCc2ccc(cc2)c3ccc(F)cc3	3055	2
1950938	predicted	4.3275	2.71607064618019	inhibitor	molregno	1950938	OC(=O)c1ccccc1NC(=O)CCc2ccc(cc2)c3cccc(F)c3	3055	2
1950941	predicted	4.3275	2.91990480048707	inhibitor	molregno	1950941	OC(=O)c1ccccc1NC(=O)CCc2ccc(cc2)c3ccccc3F	3055	2
1619698	predicted	3.08384442806279	5.00758187512569	enhancer	molregno	1619698	CSc1ccc(\C=C\2/SC(=O)N(C(C(=O)C3CC3)c4ccccc4F)C2=O)cc1	9492	2
1300159	predicted	5.73875	2.00043451177402	inhibitor	molregno	1300159	[I-].Cc1ccc2c(ccc(\C=C\c3ccc(O)c4ncccc34)[n+]2C)c1	8304	3
1742252	predicted	4.53575	3.38591776618209	inhibitor	molregno	1742252	Cl.OC(=O)CCc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	9701	2
376105	predicted	3	4.98467326692501	enhancer	molregno	376105	COc1cc(ccc1O)c2nc(c3ccccc3)c([nH]2)c4ccccc4	42	3
1023555	actual	3	5.30756086282294	enhancer	molregno	1023555	O=C(CN1C(=O)c2cccc3cccc1c23)N4CCc5ccccc5C4	4984	8
783994	actual	3	5.19426522798427	enhancer	molregno	783994	CC(N1C=C(C=C(C#N)C1=O)C(=O)c2cc(C)ccc2O)c3ccccc3	5647	8
1897	predicted	3.4722650203571	5.21974517467705	enhancer	molregno	1897	O=C(Oc1ccc2[nH]c(cc2c1)C(=O)c3cc4ccccc4[nH]3)C5CCC5	2244	3
924521	predicted	3.00885681542431	6.05639457616402	enhancer	molregno	924521	[O-][N+](=O)c1ccc(NC(=O)C2CC2(c3ccccc3)c4ccccc4)cc1	6163	13
1529924	predicted	4.52258061108141	2.1641056877987	inhibitor	molregno	1529924	OC(=O)CCc1sc(\C=C\2/NC(=O)CS2)nc1c3ccc(cc3)c4ccccc4	9151	2
849845	predicted	4.28296598593687	2.80640326110962	inhibitor	molregno	849845	COc1cc(ccc1O)c2nc3ccccc3nc2c4ccc(O)c(OC)c4	4003	7
1733024	predicted	3.71575	5.02648957373516	enhancer	molregno	1733024	COc1ccc(CNC(=O)c2ccc3[S+]([O-])c4ccccc4C(=O)Nc3c2)cc1	4597	2
438746	predicted	4.3225758823118	3.66010744255111	inhibitor	molregno	438746	[Na+].Cc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])c1C	3183	5
1069047	predicted	4.34278066839642	3.70157433589464	inhibitor	molregno	1069047	[Na+].Cc1cc(C)cc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])c1	3183	2
438744	predicted	4.30910602492206	3.45477498312636	inhibitor	molregno	438744	[Na+].Cc1ccc(C)c(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])c1	3183	3
438743	predicted	4.3225758823118	2.74322089716284	inhibitor	molregno	438743	[Na+].Cc1ccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(=O)(=O)[O-])c(C)c1	3183	5
293129	predicted	4.36739866479201	2.62587211742009	inhibitor	molregno	293129	OC(=O)C(=O)\C=C(/O)\c1cc(OCc2ccccc2C#N)ccc1OCCCC#N	633	2
1830569	predicted	3.07784270725055	7.57741840627818	enhancer	molregno	1830569	COc1ccc2c(NCc3nc4ccccc4[nH]3)c5ccccc5nc2c1	4349	3
1830566	predicted	3	5.82753789212658	enhancer	molregno	1830566	COc1ccc2nc3ccccc3c(NCc4nc5ccccc5[nH]4)c2c1	4349	3
228309	predicted	3.15331028215377	5.09338756138778	enhancer	molregno	228309	NC(=N)c1ccc2c(c1)ncn2CC(=O)c3ccc(cc3)c4ccccc4	1121	3
567911	predicted	3.09328023219801	5.577318443693	enhancer	molregno	567911	O=C(Nc1ccc2nc(cn2c1)C3CC3)c4ccc(cc4)c5ccccn5	3881	2
1992369	predicted	3.33603556786689	5.48431487338109	enhancer	molregno	1992369	O=C1NCC(N1c2ccn3ccnc3c2)c4ccc(cc4)c5ccccc5	11098	2
1988884	predicted	3	5.194161186276	enhancer	molregno	1988884	Cc1ccoc1C(=O)Nc2cccc(Nc3ccnc(c3)c4cc(c[nH]4)C(=O)O)c2	11273	2
956360	predicted	3.16816026640342	5.01598858423375	enhancer	molregno	956360	COc1ccc(NC(=O)C2=C(SC3=NC(=CC(=O)N23)C)C(=O)Nc4ccccc4)cc1	5879	3
369171	predicted	4.943	2.96546338681325	inhibitor	molregno	369171	COc1cc2ncn(c3cc(OCc4ccc(cc4)C(=O)N)c(C#N)s3)c2cc1OC	2810	2
828260	actual	3	5.15806815492241	enhancer	molregno	828260	Cc1cc2nc([nH]c2cc1C)c3ccc(SCc4ccccc4C#N)nc3	5459	24
2014417	predicted	5.22185839918279	3.61677992729131	inhibitor	molregno	2014417	Cc1nc2cc(ccc2[nH]1)n3ncc(C(=O)c4cc5cc6OCCOc6cc5[nH]4)c3N	11053	4
11263	predicted	4.34568527680683	3.26918649251878	inhibitor	molregno	11263	OC(=O)CN1C(=O)C(=O)Nc2cc(c(cc12)n3ccc(CNC(=O)Nc4ccccc4)c3)[N+](=O)[O-]	658	11
713408	predicted	3.25327740588956	5.35077341308015	enhancer	molregno	713408	Oc1cc(\C=C\C(=O)O[C@H]([C@@H](OC(=O)\C=C\c2cc(O)c(O)c(O)c2)c3nnn[nH]3)c4nnn[nH]4)cc(O)c1O	4611	2
2004378	predicted	5.05748500216801	4.21936017084719	inhibitor	molregno	2004378	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4[nH]cnc4c3)c2)c5cncnc15	11068	2
1999369	predicted	3.42165385066574	5.06570572151857	enhancer	molregno	1999369	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccn4ncnc4c3)c2)c5cncnc15	11090	2
1528365	predicted	3	5.25223321290124	enhancer	molregno	1528365	[Cl-].COc1cccc2C(=O)c3cc(C[n+]4ccccc4)cc(OC)c3C(=O)c12	9109	2
2082255	predicted	4.48046528918472	2.68897151596312	inhibitor	molregno	2082255	COc1c(O)c2C(=O)OC(=Cc2c(c1O)c3c(O)c(OC)c(O)c4C(=O)OC(=Cc34)C)C	11560	3
72589	predicted	3.10338741295818	5.37586650684533	enhancer	molregno	72589	CC(C)(C)c1ccc(cc1)c2cc(cc(n2)c3ccc(Cl)c(Cl)c3)C(=O)O	2215	3
1587601	predicted	5.2445	3.35611114909789	inhibitor	molregno	1587601	CCc1c(OC)cccc1[C@H]2O[C@H](CC(=O)O)c3nnc(n3c4ccc(Cl)cc24)C(F)(F)F	9363	4
2013773	predicted	4.44743369300393	2.97221251353024	inhibitor	molregno	2013773	CN([C@H]1CCc2c(C1)c3cc(F)ccc3n2CC(=O)O)c4nc5ccc(Cl)cc5s4	11001	2
2013774	predicted	4.44743369300393	2.97221251353024	inhibitor	molregno	2013774	CN([C@H]1CCc2c(C1)c3cc(F)ccc3n2CC(=O)O)c4nc5cc(Cl)ccc5s4	11001	2
687349	predicted	3.31367967056125	5.29597801008498	enhancer	molregno	687349	COC(=O)C1=C(Cc2ccccc2)NC(=C(C#N)C1c3ccccc3Cl)C	4484	2
687347	predicted	3	5.29597801008498	enhancer	molregno	687347	CCOC(=O)C1=C(NC(=C(C#N)C1c2ccccc2Cl)C)c3ccccc3	4484	2
370038	predicted	3.09256714551855	5.1074113510067	enhancer	molregno	370038	CN(Cc1ccccc1)C(=O)c2cc(c[nH]2)c3[nH]ncc3c4cccc(Cl)c4	2824	3
386551	predicted	3.06891163478398	5.16364723061452	enhancer	molregno	386551	CC(C)c1ccc(Cn2ccc3nc(nc3c2)c4cccc(F)c4F)cc1	2784	4
396452	predicted	4.45407591435522	2.79523622584874	inhibitor	molregno	396452	COc1c(N2CCc3sc(cc3C2)C(=O)O)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)O	3007	10
1520329	predicted	4.39693821161491	2.99922921231189	inhibitor	molregno	1520329	CC(C)(C)n1nccc1c2c(F)cccc2Oc3ccc(cc3C#N)S(=O)(=O)Nc4ncns4	9077	2
81365	predicted	3.05307402543044	5.22154850252089	enhancer	molregno	81365	[Cl-].Cn1cc[n+]2C3CC(C(c4ccccc34)c12)(c5cocc5)c6cocc6	2073	9
803806	predicted	4.29295802863311	3.09744719208853	inhibitor	molregno	803806	NC1=C(C#N)C(C2=C(CCCC2=O)N1c3ccccc3)c4ccccc4	4790	7
512129	predicted	3.03267992158002	5.31496429186389	enhancer	molregno	512129	O=C(NCCc1c[nH]c2ccccc12)c3cccc(c3)c4cccnc4	504	2
242791	predicted	3	5.18804109904758	enhancer	molregno	242791	O=C1NCCc2c([nH]c3cccc1c23)c4ccc(Cn5cccc5)cc4	1230	5
1472327	predicted	4.41410815846398	2.73613399714922	inhibitor	molregno	1472327	OC[C@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1	8910	2
1472319	predicted	4.41410815846398	2.73613399714922	inhibitor	molregno	1472319	OC[C@@H]1Cc2c(C3=C(Nc4ccccc4)C(=O)NC3=O)c5ccccc5n2C1	8910	2
2061668	predicted	4.46524090532584	3.20215637677259	inhibitor	molregno	2061668	CCOc1ccc2nc3sc(C(=O)Nc4ccc(cc4)C(=O)C)c(N)c3cc2c1	9733	3
1204287	predicted	3.11338032646422	5.15769978190715	enhancer	molregno	1204287	Cc1ccc(cc1)c2nn(cc2C=C3SC(=S)N(CCS(=O)(=O)O)C3=O)c4ccccc4	4044	11
583092	predicted	3.00872120498441	5.14634108035555	enhancer	molregno	583092	Cc1ccc(cc1)c2nn(cc2\C=C\3/SC(=S)N(CCS(=O)(=O)O)C3=O)c4ccccc4	4044	2
1076441	predicted	4.16057868854714	5.11241484234159	both	molregno	1076441	NC(=N)c1ccc(cc1)c2[nH]c3cc(ccc3c2c4ccccc4)C(=N)N	7198	2
1140504	predicted	4.20585681062231	5.59577052403703	enhancer	molregno	1140504	NC(=N)c1ccc(cc1)c2ccc(cc2)c3cc4ccc(cc4[nH]3)C(=N)N	7198	4
1984183	predicted	3.13326248335955	5.19822017019488	enhancer	molregno	1984183	Nc1nccn2c(nc(c3ccc4c(c3)[nH]c5ccccc45)c12)C6CCC6	7432	2
2092611	predicted	3.07784270725055	5.14709077416061	enhancer	molregno	2092611	NCc1cn(CC(O)CN2C(=O)c3ccccc3C4=C2c5ccccc5C4=O)nn1	7604	2
1004327	actual	6.886	2.00043451177402	inhibitor	molregno	1004327	CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccccc4)cc1	6311	10
1998934	predicted	5.36746973983862	3.26246873754056	inhibitor	molregno	1998934	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NCc5cccnc5	11004	2
1998932	predicted	5.36746973983862	3.26246873754056	inhibitor	molregno	1998932	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NCc5ccncc5	11004	2
1998955	predicted	5.12616026640342	3.26246873754056	inhibitor	molregno	1998955	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NCc5ccccn5	11004	2
200665	predicted	3.03497915117974	5.03904713001508	enhancer	molregno	200665	Cc1noc(n1)c2nnc3c4C5CCC(CC5)c4c(OCc6ccccc6C#N)nn23	1227	7
1510683	predicted	3.60517135362528	7.25007605422881	enhancer	molregno	1510683	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ncnc34)c5cc[nH]n5	3061	2
1515092	predicted	3.03892135362527	5.97800098450875	enhancer	molregno	1515092	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ccnc34)n5cncn5	3061	2
1515091	predicted	3.08368458609927	5.85513566337132	enhancer	molregno	1515091	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ccnc34)n5nccn5	3061	3
1515093	predicted	3.15082943481027	5.72203311713603	enhancer	molregno	1515093	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ccnc34)n5ccnn5	3061	2
856499	actual	3	5.41017446508905	enhancer	molregno	856499	CCOC(=O)c1c2CCc3ccccc3c2sc1NC(=O)c4ccccc4	5556	14
804998	predicted	4.80597037173661	2.44513159563753	inhibitor	molregno	804998	Cc1cccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c1C	6431	12
1033170	actual	4.639	2.00043451177402	inhibitor	molregno	1033170	CN(C(=O)c1cccc(c1)c2ccc(OC(=O)C)cc2)c3ccc(O)cc3	6726	3
970723	actual	3	5.72015930340596	enhancer	molregno	970723	COc1cccc(c1)N2CC(CC2=O)C(=O)Oc3ccc4ccccc4c3	6349	6
1586787	predicted	4.56705008733474	2.57300236175343	inhibitor	molregno	1586787	COc1cc(NC(=O)c2ccc(cc2)c3ccccc3)c(cc1OC)C(=O)O	426	2
1023770	actual	7.41	2.00043451177402	inhibitor	molregno	1023770	COc1cc(C(=O)c2ccccc2)c(OC)cc1C(=O)Nc3ccc(O)cc3	4985	8
2016862	predicted	4.40145549708373	2.81150400409508	inhibitor	molregno	2016862	CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc4cccc(Br)n4)c5ccncc15	11142	2
539209	predicted	3.01942278768614	5.11214440753068	enhancer	molregno	539209	OC(=O)C(F)(F)F.FC(F)(F)c1cccc(NC(=O)NC2CCN(CC2)c3ccnc4cc(Cl)ccc34)c1	3912	3
611869	predicted	3.0748207848725	5.48735327570702	enhancer	molregno	611869	NC1=NC(=O)N(C=C1F)[C@H]2CC[C@@H](C2)NC(=O)c3cccc(c3)c4cccc(Cl)c4	4306	2
611868	predicted	3.0218309205509	5.03800454735709	enhancer	molregno	611868	NC1=NC(=O)N(C=C1F)[C@H]2CC[C@@H](C2)NC(=O)c3cccc(c3)c4ccc(Cl)cc4	4306	3
1110617	actual	3	5.01737409606942	enhancer	molregno	1110617	COCCn1cnc2N(Cc3ccccc3)C(=O)N(Cc4c(F)cccc4Cl)C(=O)c12	362	7
2042064	predicted	3	5.02163719955136	enhancer	molregno	2042064	COc1ccc(cc1OC)C2=CC(=O)n3nc(C)c(Cc4ccc(Cl)cc4)c3N2	11312	2
917228	actual	3	5.10473535052001	enhancer	molregno	917228	COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc4ccccc4Cl	5075	8
832062	predicted	3.15304791726064	5.00519503835257	enhancer	molregno	832062	COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc4ccc(Cl)cc4	5075	11
828391	actual	3	5	enhancer	molregno	828391	COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc(Cl)c(C)c4)nc3c2)cc1	4975	16
686332	predicted	3	5.0399151171236	enhancer	molregno	686332	CCOC(=O)\C(=C\C(=O)c1cn(Cc2cccc(Cl)c2)c3cccc(OC)c13)\O	4481	4
1974852	predicted	3.02251640390659	5.08994368540488	enhancer	molregno	1974852	C[C@@H]1CC[C@H](CN1C(=O)c2ccc(OC(F)F)cc2n3nccn3)Oc4cc(ccn4)C#N	11270	3
1841124	predicted	3	5.05531701176012	enhancer	molregno	1841124	CCCCCN1C=C2C(=O)N(N=C2c3ccccc13)c4cccc(c4)C(F)(F)F	10066	3
895901	actual	3	5.0871501757189	enhancer	molregno	895901	FC(F)(F)c1ccccc1NC(=O)CSc2nnc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCOCC4)s2	5563	5
541005	predicted	3.04357322877336	6.88240782664287	enhancer	molregno	541005	OC(CNCc1ccccc1Oc2ccccc2)c3cccc(c3)C(F)(F)F	3951	2
1521952	predicted	3.06008431206874	6.51059252005059	enhancer	molregno	1521952	CNC(=O)c1ncc(F)c2c(c[nH]c12)C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4	3061	3
717164	predicted	3.30862708242875	5.27002535367036	enhancer	molregno	717164	Cc1ccc(cc1NC(=O)c2cnn(c2N)c3ccccc3F)C(=O)Nc4ccnn4C	4614	3
1736064	predicted	4.5755594734352	2.85380650016426	inhibitor	molregno	1736064	CN(Cc1ccccc1)Cc2ccc(cc2)C(=O)c3ccc(O)c(F)c3	9624	4
1076957	predicted	3.06448149347675	5.29249056331893	enhancer	molregno	1076957	N[C@@H](CSC(c1ccccc1)(c2ccccc2)c3ccc(I)cc3)C(=O)O	7196	3
1139286	predicted	4.8275	4.31187448131746	inhibitor	molregno	1139286	[Br-].[Br-].C(\C=C\C[n+]1cccc2ccccc12)[n+]3cccc4ccccc34	7430	2
1139287	predicted	4.8275	4.42086246060263	inhibitor	molregno	1139287	[Cl-].[Cl-].C(\C=C/C[n+]1cccc2ccccc12)[n+]3cccc4ccccc34	7430	3
587029	predicted	3.12596312745235	5.68633542193299	enhancer	molregno	587029	C(CNc1ccnc2cc3ccccc3cc12)Cc4ccccc4	4100	4
1216862	predicted	3.91375	5.27020525692549	enhancer	molregno	1216862	C[n+]1ccc(\C=C\c2cc[n+](C)c3ccccc23)c4ccccc14	7838	8
1230256	predicted	4.53870905701593	2.87988979484588	inhibitor	molregno	1230256	Cc1cccc(C)c1C(O)c2nc(c[nH]2)c3cccc4ccccc34	7864	3
785693	actual	3	5.03476210625921	enhancer	molregno	785693	COc1ccc(cc1OC)C(=O)NC(=S)Nc2ccc3CCc4cccc2c34	5506	10
2044003	predicted	3.1153483187122	5.08980595723586	enhancer	molregno	2044003	COc1ccc2C3=CC(=NC(=O)N3CCc2c1)OCC4Cc5ccccc5O4	11319	2
750826	actual	3	6.12338490853968	enhancer	molregno	750826	Oc1ccc(NC(=O)CCCN2C(=O)S\C(=C/C=C/c3ccccc3)\C2=O)cc1	6405	14
1014198	predicted	3.26839231207488	5.42511006468867	enhancer	molregno	1014198	COc1ccc(OC)c(CNC(=O)c2oc3nc4cc(OC)ccc4cc3c2)c1	6154	2
1012840	actual	3	5.38886035082012	enhancer	molregno	1012840	CC(Oc1ccc(cc1)C(=O)c2ccccc2)C(=O)Nc3ccc(cc3)S(=O)(=O)N	5112	7
1755087	predicted	4.33425	2.53832659031484	inhibitor	molregno	1755087	O[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cc3ccccc3)c4ccccc4	2066	2
926060	actual	3	5.26884531229258	enhancer	molregno	926060	CCc1cc2C(=O)C(=C(COCC(=O)O)Oc2cc1O)c3nc4ccccc4n3C	6444	8
643964	predicted	4.28325	5.19834996641916	both	molregno	643964	OC(=O)c1ccccc1C(=O)NCCCc2c([nH]c3cc4OCCOc4cc23)C(=O)O	3665	2
945499	predicted	3.82183225343777	5.2781884922931	enhancer	molregno	945499	Cc1ccc(cc1)n2nc(cc2Nc3ccccc3N)c4ccccc4	4963	18
703759	predicted	3.10770248532517	5.24863167157531	enhancer	molregno	703759	COc1ccc(cn1)n2c(C)nnc2c3ccc(cc3)c4ccccc4OC	4282	5
194989	predicted	5.11510805746223	3.32685725221605	inhibitor	molregno	194989	Oc1nc2ccccc2cc1c3cc4cc(ccc4[nH]3)C(=O)NC5CCNC5	231	3
759690	actual	5.097	2.00043451177402	inhibitor	molregno	759690	CC(=O)Nc1ccc(NC(=O)CC2Nc3cccc4cccc(NC2=O)c34)cc1	6184	14
624673	predicted	5.32052829905927	3.07087454306396	inhibitor	molregno	624673	C1CN=C(N1)c2ccc3cc([nH]c3c2)c4ccc5cc([nH]c5c4)C6=NCCN6	4343	16
1076482	predicted	5.26712815077426	3.72451529610704	inhibitor	molregno	1076482	C1CN=C(N1)c2ccc3cc([nH]c3c2)c4cc5ccc(cc5[nH]4)C6=NCCN6	4343	2
1780681	predicted	4.39362133624762	3.11852561021372	inhibitor	molregno	1780681	[Cl-].[Cl-].O=C(C[n+]1ccccc1)N\N=C\c2ccc(\C=N\NC(=O)C[n+]3ccccc3)cc2	9891	2
1514657	predicted	3.3118762603097	5.30043034304775	enhancer	molregno	1514657	CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)S(=O)(=O)C	9049	2
1973953	predicted	4.41125	2.59981088599853	inhibitor	molregno	1973953	CN1C=Nc2cc(nc(Nc3cc(ccn3)C(=O)O)c2C1=O)c4ccc(nc4)C(C)(C)O	10936	2
2034554	predicted	4.80157315201547	3.17332641482447	inhibitor	molregno	2034554	COc1cc(OC)cc(c1)C#Cc2nn(C3CN(C3)C(=O)C#CCO)c4ncnc(N)c24	11161	2
1519467	predicted	4.47878063169585	3.02120967271174	inhibitor	molregno	1519467	COc1ccc(cc1)n2cc(Oc3ccc(cc3C#N)S(=O)(=O)Nc4ncns4)c(n2)C(C)C	9099	2
1567560	predicted	3.51183914720851	5.14531718057632	enhancer	molregno	1567560	CN1C[C@H](OC1=O)c2ccc(cn2)c3ccc4N5[C@@H](COc4c3)[C@H](Cn6ccnn6)OC5=O	1067	5
857881	actual	6.171	2.00043451177402	inhibitor	molregno	857881	CC1(NC(=O)N(CC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3)C1=O)c4ccccc4	5182	2
1998953	predicted	3.36456184377819	5.26428012561482	enhancer	molregno	1998953	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NCc5ccc(N)nc5	11004	2
1998944	predicted	3.20545406766119	5.26428012561482	enhancer	molregno	1998944	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NCc5ccnc(N)c5	11004	2
1076044	predicted	4.40553997065792	2.37291326394387	inhibitor	molregno	1076044	OC(=O)CCc1ccc(OCc2cccc(c2)c3ccccc3)cc1	7194	4
1076040	predicted	4.40553997065792	2.37291326394387	inhibitor	molregno	1076040	OC(=O)CCc1ccc(OCc2ccc(cc2)c3ccccc3)cc1	7194	2
1076042	predicted	4.40553997065792	2.37291326394387	inhibitor	molregno	1076042	OC(=O)CCc1ccc(OCc2ccccc2c3ccccc3)cc1	7194	3
236796	predicted	4.36496968632008	3.33843903344972	inhibitor	molregno	236796	CCc1cccc2c(\C=C\C(=O)O)cc(OCc3ccccc3)c(O)c12	1549	3
911718	actual	3	6.27875360095283	enhancer	molregno	911718	CCOC(=O)C1=C(O)c2ccccc2C(=O)/C/1=C\c3ccc(CC)cc3	4747	52
261687	predicted	3.05986654634786	5.8156815595992	enhancer	molregno	261687	CC(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c3ccccc3)C(=O)C1	1564	2
1301672	predicted	3.0068636235841	5.07982733267139	enhancer	molregno	1301672	COc1ccccc1C2C3=C(COC3=O)OC(C)(C)Oc4cc5OCOc5cc24	8107	6
483849	predicted	3.00673492869487	5.09036774659556	enhancer	molregno	483849	COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3C(=O)OCC3=Cc4cc5OCOc5cc24	3464	6
1304068	predicted	3.03133243307454	5.21093506975878	enhancer	molregno	1304068	COc1cc(cc(OC)c1OC)C2C3=C(CCC3=O)Oc4cc5OCOc5cc24	8282	44
452169	predicted	3.00190656210669	5.11591972444842	enhancer	molregno	452169	CCC(=O)Oc1cc(C)cc2C(=O)c3cc(OC)cc(OC(=O)CC)c3C(=O)c12	3363	2
1004293	actual	3	5.0871501757189	enhancer	molregno	1004293	CN1CCN(CC1)c2ccccc2NC(=O)c3oc(cc3)c4ccc(Cl)cc4Cl	5496	18
2019124	predicted	4.41275	2.49912616311007	inhibitor	molregno	2019124	Cc1cc(Cn2nc(C)c(CC(=O)O)c2C)ccc1NC(=O)c3ccc(Cl)c(Cl)c3	11040	2
1369481	predicted	3.09948500216801	5.05101646521055	enhancer	molregno	1369481	CC(C)N1C\C(=C/c2cccc(Cl)c2)\C(=O)\C(=C\c3cccc(Cl)c3)\C1	8666	2
798395	actual	3	5.2498774732166	enhancer	molregno	798395	CCOc1cc(CNc2ccc(O)cc2)ccc1OCc3ccc(Cl)cc3Cl	4216	40
2004867	predicted	3.20357701175759	4.99247700127035	enhancer	molregno	2004867	OC[C@@H](O)Cc1cnc(c(Cl)c1)C2(F)CCN(CC2)C(=O)Nc3nc4ccc(cc4s3)C(F)(F)F	9715	2
2019139	predicted	4.32904001071494	2.61191296842319	inhibitor	molregno	2019139	Cc1cc(Cl)ccc1C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2	11040	2
804493	actual	3	5.38886035082012	enhancer	molregno	804493	CC(C)(Oc1ccc(Cl)cc1)C(=O)N(Cc2ccccc2)c3ccccn3	4817	7
883100	actual	3	5.62973141792582	enhancer	molregno	883100	CC(Oc1cc2OC(=O)C3=C(CCCC3)c2cc1Cl)C(=O)NCc4ccccn4	6066	7
585557	predicted	3.00306675595044	5.04087305012971	enhancer	molregno	585557	CCOC(=O)c1cnn(c1CNC(C)c2cccs2)c3ccnc4cc(Cl)ccc34	4107	3
2091240	predicted	5.0215	4.33109383608375	inhibitor	molregno	2091240	CNc1ncc2C=C(C(=O)N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CC=CC4=O	11615	2
2019399	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2019399	CC(Cc1ccc(cc1)C#Cc2ccc(OC(F)F)cc2)NC(=O)C3CC3	11065	2
754581	actual	3	5.19426522798427	enhancer	molregno	754581	COc1cc(\C=C\C(=O)OCC(=O)N2CCCc3ccccc23)ccc1OC(F)F	6570	3
2019187	predicted	4.56647035594841	2.49912616311007	inhibitor	molregno	2019187	Cc1nn(Cc2ccc(OCc3ccc(cc3)C(F)(F)F)cc2)c(C)c1CC(=O)O	9222	2
1000406	actual	3	5.15806815492241	enhancer	molregno	1000406	COc1cc(cc(OC)c1OC)C(=O)NCc2oc(SCC(=O)Nc3cccc(c3)C(F)(F)F)nn2	6540	4
2009368	predicted	4.33735978429427	3.34828046460924	inhibitor	molregno	2009368	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3csc(n3)c4c(F)ccc(F)c4F	11124	4
725356	actual	3	5.34748739690298	enhancer	molregno	725356	Cc1ccc(cc1C)c2cc(n3nc(cc3n2)C(=O)NCCCn4ccnc4)C(F)(F)F	5340	7
2005399	predicted	4.33154112223281	3.27381656376594	inhibitor	molregno	2005399	COc1cc(C)c2NC(=O)c3sc(F)cc3c2c1c4ccc(cc4)[C@@H](C)CN	11095	2
2005360	predicted	4.33154112223281	3.27381656376594	inhibitor	molregno	2005360	COc1cc(C)c2NC(=O)c3sccc3c2c1c4ccc(C(C)CN)c(F)c4	11095	2
2005386	predicted	4.33154112223281	3.27381656376594	inhibitor	molregno	2005386	COc1cc(C)c2NC(=O)c3sccc3c2c1c4ccc([C@@H](C)CN)c(F)c4	11095	2
2005381	predicted	4.33154112223281	3.27381656376594	inhibitor	molregno	2005381	COc1cc(C)c2NC(=O)c3sccc3c2c1c4ccc([C@H](C)CN)c(F)c4	11095	2
2000198	predicted	4.31703491229497	3.28854100203393	inhibitor	molregno	2000198	COc1cc(F)c2NC(=O)c3sccc3c2c1c4ccc(CCN(C)C)cc4	11095	2
611802	predicted	4.29433032420874	4.72435428886292	both	molregno	611802	NC1=NC(=O)N(C=C1F)[C@H]2CC[C@@H](C2)NC(=O)c3cccc(c3)c4ccccc4	4306	2
1543445	predicted	3.22821245607028	5.11776321235399	enhancer	molregno	1543445	CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)n2cnc3c(ncnc23)c4ccc(F)cc4	67	4
326319	predicted	3	5.36656968717187	enhancer	molregno	326319	C[C@H](Nc1nccc(n1)C2=C(C(=O)N(C)N2C)c3ccc(F)cc3)c4cccnc4	2522	2
2025702	predicted	3	5.41866820558651	enhancer	molregno	2025702	CC(C)(O)C#Cc1cc2c(OCCn3c2nc(C(=O)N)c3c4nc(n[nH]4)C5CC5)cc1F	11185	2
1358049	predicted	3.12869004263017	5.30671094480225	enhancer	molregno	1358049	CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NC)nc(nc34)C#Cc5ccc(F)cc5	8609	5
1139654	predicted	3.01864297690121	6.21080324744935	enhancer	molregno	1139654	FCCn1cc(CN2C(=O)C(=O)c3cc(ccc23)S(=O)(=O)N4CC[C@H]4COc5cccnc5)nn1	2770	6
469260	predicted	5.16390604184168	3.92661715792016	inhibitor	molregno	469260	CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1	3512	44
1360999	predicted	4.66644330070748	3.12297405547694	inhibitor	molregno	1360999	Cc1ccc(cc1)C(Nc2ccccn2)c3c(C)[nH]c4ccccc34	4197	3
554263	predicted	3.26566126017195	5.72761081310827	enhancer	molregno	554263	NC(=N)c1ccc2cc(\C=C\c3ccc4CNCCc4c3)ccc2c1	3806	2
1403846	predicted	3.18753063169585	5.0363008554289	enhancer	molregno	1403846	CCCCNC(=O)c1nc(oc1c2ccccc2)c3cc4ccccc4[nH]3	8707	2
1370345	predicted	3	5.25923270089599	enhancer	molregno	1370345	CC1Sc2ccc(cc2NC1=O)C(=O)N3CCCCC3c4nc5ccccc5s4	8668	2
980412	actual	3	5.03476210625921	enhancer	molregno	980412	Cc1ccc(cc1)N2C(=O)NC(=O)C3(Cc4ccccc4N5CCCC35)C2=O	5241	13
832557	actual	3	6.50965047954658	enhancer	molregno	832557	COc1ccc(NC2N(Cc3ccccc3)C(=O)c4cccnc24)c(OC)c1	5279	7
1319138	predicted	3.22381616237	5.7082670881082	enhancer	molregno	1319138	CC(=O)Nc1cccc(c1)c2ccnc3OC(C)(Cc23)C(=O)NCc4occc4	7866	5
1325079	predicted	3.02425115889401	6.06397776512877	enhancer	molregno	1325079	CC(=O)Nc1ccc(cc1)c2ccnc3OC(C)(Cc23)C(=O)NCc4occc4	7866	6
1199342	predicted	3.10614805086087	5.38018338065176	enhancer	molregno	1199342	COCCN\C(=N/O)\c1ccc(C)nc1Oc2ccc3oc4ccccc4c3c2	7707	2
1746305	predicted	4.28146905792363	2.82646851515944	inhibitor	molregno	1746305	CC(O)c1cccc(NC(=O)C2Sc3nc4cc5OCCOc5cc4cc3C2N)c1	9734	2
940465	actual	3	8.99995656838041	enhancer	molregno	940465	CCOC(=O)C1=C(CSc2nc3ccccc3s2)NC(=O)NC1c4ccc(OC)cc4	4901	19
716580	predicted	3.18292208133672	5.38719953928715	enhancer	molregno	716580	O=S(=O)(NCCCN(C1=NS(=O)(=O)c2ccccc12)c3ccccc3)c4ccccc4	4629	2
1230461	actual	3	5.60205999132796	enhancer	molregno	1230461	COc1cc(cc(OC)c1OC)C2CC(=O)c3cnc(NC(=O)c4occc4)nc3C2	7744	2
2011707	predicted	3	5.3462623339125	enhancer	molregno	2011707	CS(=O)(=O)c1cccc(c1)n2nc(C(=O)N3CCOCC3)c4CS(=O)(=O)c5ccccc5c24	10946	9
2011699	predicted	3	5.2255801102957	enhancer	molregno	2011699	CS(=O)(=O)c1ccc(cc1)n2nc(C(=O)N3CCOCC3)c4CS(=O)(=O)c5ccccc5c24	10946	9
2069944	predicted	3.604	5.18386448760207	enhancer	molregno	2069944	COc1cc(OC)c2C(=O)C=C(Oc2c1)N3CCN(CC3)C(=O)c4ccc(cc4)[N+](=O)[O-]	11421	2
845483	actual	5.481	2.00043451177402	inhibitor	molregno	845483	O=C(NCc1cccnc1)c2ccc3SCCN(Cc4ccccc4)c3c2	5373	13
963392	actual	6.292	2.00043451177402	inhibitor	molregno	963392	O=C(NCc1ccccn1)c2ccc3SCCN(Cc4ccccc4)c3c2	5373	11
1250493	predicted	3	5.0528516351702	enhancer	molregno	1250493	C1CN(CCN1)c2ccc(cc2)c3n[nH]c4nc(ccc34)c5ccccc5	7925	4
1421040	predicted	3.09948500216801	5.28096412384207	enhancer	molregno	1421040	NC(CNc1nc(cc2cnccc12)c3ccncc3)Cc4ccccc4	8734	7
359178	predicted	4.45722577494036	3.10423178709536	inhibitor	molregno	359178	C[C@@H]1C[C@H]2CN1CCn3nc4c(cccc4c3O)c5nc6c(O2)cccc6nc5O	2752	70
1140643	predicted	3.04794626704896	5.10847953994085	enhancer	molregno	1140643	O=S(=O)(Nc1cncc(c1)c2ccc3ncc(N4CCOCC4)n3c2)c5ccccc5	7445	2
1244813	actual	3	5.15806815492241	enhancer	molregno	1244813	CCC(NC(=O)c1ccccc1NC(=O)c2occc2)C(=O)NNC(=O)c3ccncc3	7799	3
942399	actual	3	4.98262590393058	enhancer	molregno	942399	CC(C)C1OC2C(N1c3ccccc3)c4cccc5cccc2c45	4745	18
645713	predicted	5.71071825732485	3.27776557920351	inhibitor	molregno	645713	COc1ccc(cc1)C2C=C(NC3=C2C(=O)CCC3)c4ccccc4	4408	4
1606655	predicted	4.36381057627982	2.5787594372305	inhibitor	molregno	1606655	OC(=O)c1ccc(CN(Cc2ccccc2)Cc3ccccc3)cc1	9421	2
1606655	predicted	4.36381057627982	2.5787594372305	inhibitor	molregno	1606655	OC(=O)c1ccc(CN(Cc2ccccc2)Cc3ccccc3)cc1	9421	2
1369341	predicted	3.07311218219329	5.0177425919365	enhancer	molregno	1369341	OC(CNCc1ccccc1)COc2cc3ccsc3c4ccccc24	8664	2
195914	predicted	3.00960907301774	5.29127690174934	enhancer	molregno	195914	CC1=C2CCc3cc(ccc3N2CCC1=O)C(=O)OCc4ccccc4	2028	3
867052	predicted	3	5.25044225568471	enhancer	molregno	867052	Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)c3ccc(C)c(C)c3	5261	5
1820633	predicted	3.00246672333341	6.31014906722915	enhancer	molregno	1820633	CCOC(=O)CO\N=C(/c1ccc(SC)cc1)\c2cccc3ccccc23	9933	5
1953946	predicted	4.3275	2.25141708518113	inhibitor	molregno	1953946	COc1cc(\C=C\c2cccc(c2)C#N)c(C(=O)O)c(O)c1CC=C(C)C	3015	4
304520	predicted	3.14201022600963	5.21846465942285	enhancer	molregno	304520	COc1ccc(OC(=O)c2ccc3N4CCC(=O)C(=C4CCc3c2)C)cc1	2028	3
595225	predicted	4.31509374754311	3.05452879277865	inhibitor	molregno	595225	Cc1ccc(C)n1c2ccc(c3ccc(CCC(=O)O)cc3)c(c2)C(=O)O	4188	2
1732415	predicted	4.53273396570979	2.82320535588565	inhibitor	molregno	1732415	COc1ccc2c(c1)c(cn2Cc3cc(C)cc(C)c3)C(=O)\C=C(/O)\C(=O)O	9037	4
1817231	predicted	4.53691171860951	2.71441874829464	inhibitor	molregno	1817231	COc1cccc2c1c(cn2Cc3cc(C)cc(C)c3)C(=O)\C=C(/O)\C(=O)O	9037	3
433232	predicted	3	5.6467210506894	enhancer	molregno	433232	CCOC(=O)c1c[nH]c(C(=O)c2ccc(OC)cc2)c1c3ccc(OC)cc3	3265	2
1105623	actual	3	5.06963592814139	enhancer	molregno	1105623	CN(c1ccc(OC(=O)COc2ccccc2)cc1)S(=O)(=O)c3ccc(C)cc3	7419	3
989551	predicted	3.01417013840971	5.26130785951277	enhancer	molregno	989551	COc1ccc(C2CC(=O)OC3=C2C(=O)N(C)c4ccccc34)c(OC)c1OC	6862	4
1272762	predicted	4.42884000098374	2.00043451177402	inhibitor	molregno	1272762	CC(C)[C@H](NS(=O)(=O)c1ccc2c(oc3ccc(cc23)c4oc(C)cc4)c1)C(=O)O	7918	2
549803	predicted	4.38596306095605	3.26319472270213	inhibitor	molregno	549803	Cl.CN1CCCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC3=C(Nc4ccccc4Br)C(=O)C3=O)c2O	3074	3
138475	predicted	3.08809907767003	5.46974678891781	enhancer	molregno	138475	Clc1ccc(cc1Cl)N2CCN(CCCOc3ccc4C(=O)C=COc4c3)CC2	553	6
549804	predicted	4.38596306095605	3.26319472270213	inhibitor	molregno	549804	Cl.CN1CCCN(CC1)S(=O)(=O)c2c(Cl)ccc(NC3=C(Nc4ccccc4Cl)C(=O)C3=O)c2O	3074	3
1044718	predicted	3	5.05271741470975	enhancer	molregno	1044718	COc1cc(CNCCc2ccc(F)cc2)ccc1OCc3ccc(Cl)nc3	5048	2
486676	predicted	3.24565647598264	4.99740161741165	enhancer	molregno	486676	Cl.CN1[C@H]2CC[C@@H]1[C@@H](C#Cc3ccccc3)[C@H](C2)c4ccc(Cl)cc4	875	4
71429	predicted	3.02421624949852	4.99740161741165	enhancer	molregno	71429	CN(C)C1CCC2(C=C1)c3ccccc3C=Cc4ccc(Cl)cc24	188	13
497075	predicted	3.00284548877266	5.13121418254945	enhancer	molregno	497075	Cc1cccc2\C(=N/OCc3cccc(Cl)c3)\C(Cn4ccnc4)CCc12	3771	4
1360378	predicted	4.3325	5.29944787948138	enhancer	molregno	1360378	Clc1ccc(cc1)C2(CCC2)C(=O)N3CCC(C3)c4c[nH]c5ncccc45	8617	2
845608	actual	3	5.12240640009291	enhancer	molregno	845608	Clc1ccc(cc1)C(=O)C2CCCN(Cc3cnn(c3)c4ccccc4)C2	5213	7
955166	predicted	3.03555754298089	5.14186113596281	enhancer	molregno	955166	COc1cc(Cl)c(C)cc1NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C	6271	3
818878	predicted	3	5.09534164261147	enhancer	molregno	818878	Cc1ccc2c(CC(=O)N(Cc3cccc(Cl)c3)C4CCS(=O)(=O)C4)coc2c1	6194	5
2009370	predicted	4.33735978429427	3.06288550304916	inhibitor	molregno	2009370	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3csc(n3)c4c(F)cc(O)cc4F	11124	4
1244181	actual	3	5.03476210625921	enhancer	molregno	1244181	CCC(C)N(C(C(=O)NCc1ccc(F)cc1)c2ccccc2F)C(=O)c3csnn3	4912	3
2009360	predicted	4.47783349381257	2.89487143534644	inhibitor	molregno	2009360	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3csc(n3)c4c(F)cccc4F	11124	4
2050977	predicted	4.32421601970476	3.8089847226402	inhibitor	molregno	2050977	N[C@H]1C[C@H](CO[C@@H]1c2cc(F)ccc2F)N3Cc4[nH]nc(NC(=O)c5ccncc5)c4C3	9644	4
7683	predicted	3.07513746686094	5.20857732436595	enhancer	molregno	7683	FC(F)(F)c1cccc(c1)N2CCN(CCCON3C(=O)c4ccccc4C3=O)CC2	981	3
733617	actual	3	8.99995656838041	enhancer	molregno	733617	OC(CNCCc1ccc(cc1)C(F)(F)F)COc2ccc3ccccc3c2	5639	19
1219964	actual	3	5.0871501757189	enhancer	molregno	1219964	COc1ccccc1CN2CC(CCC2=O)C(=O)NCc3cc(F)cc(c3)C(F)(F)F	5785	4
1414594	predicted	4.34733199998064	2.85923145100619	inhibitor	molregno	1414594	OC(=O)C(F)(F)F.Oc1nc2ccccc2n1C3CCN(CCNC(=O)c4ccc(F)c(c4)C(F)(F)F)CC3	8700	4
1981856	predicted	3.04360602492206	5.21957040839125	enhancer	molregno	1981856	CN(C)c1nc(cc(n1)C(F)(F)F)N2CC3CN(CC3C2)C(=O)c4cc(F)ccc4n5nccn5	11254	3
2077963	predicted	4.91765647598265	3.56020311561664	inhibitor	molregno	2077963	[I-].CN(C)c1ccc(\C=C\c2cc[n+](Cc3ccc(F)cc3)cc2)cc1	11502	3
2077963	predicted	4.91765647598265	3.56020311561664	inhibitor	molregno	2077963	[I-].CN(C)c1ccc(\C=C\c2cc[n+](Cc3ccc(F)cc3)cc2)cc1	11502	3
777881	predicted	5.651	2.00043451177402	inhibitor	molregno	777881	Cc1cc(C(=O)N2CCCC(C2)Nc3ccccc3)c4ccc(F)cc4n1	5725	2
989372	actual	5.518	2.00043451177402	inhibitor	molregno	989372	Cc1ccc2nccc(C(=O)N3CCCC(C3)Nc4ccc(F)cc4)c2c1	5725	3
311686	predicted	4.60184506149962	3.35452990912544	inhibitor	molregno	311686	Oc1nc(CCCN2CCC(=CC2)c3ccccc3F)nc4ccccc14	2426	2
135887	predicted	3.51775511300482	5.39760168517587	enhancer	molregno	135887	CN(C)Cc1cc(cc(C)n1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	125	7
1200299	predicted	3	5.20002750220133	enhancer	molregno	1200299	CCOc1ccccc1CN\C(=N/O)\c2cccnc2OCc3ccccc3F	7717	2
135758	predicted	3.44675	5.28829902216556	enhancer	molregno	135758	CCNCc1cc(cc(C)n1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4	125	7
41741	predicted	3.22758797032044	5.39760168517587	enhancer	molregno	41741	COc1ccc(cc1)N2C=C(C(=O)O)C(=O)c3cc(F)c(cc23)N4CCN(C)CC4	98	3
313234	predicted	3.30787682258907	5.39760168517587	enhancer	molregno	313234	COc1c(N2CCN(C)CC2)c(F)cc3C(=O)C(=CN(c4ccc(O)cc4)c13)C(=O)O	98	5
2025758	predicted	3.29854433075463	5.67685348422607	enhancer	molregno	2025758	Cn1nccc1C(O)c2c(nc3c4cc(C#CC(C)(C)O)c(F)cc4OCCn23)C(=O)N	11187	2
1779248	predicted	3.00089178151684	5.04569911333908	enhancer	molregno	1779248	CN1CCN(CC1)c2cc(F)c3c(c2)nc(Cc4ccc5OCOc5c4)n6nc(N)nc36	9909	67
1779253	predicted	3.02080823539295	5.04569911333908	enhancer	molregno	1779253	CN1CCN(CC1)c2cc(F)cc3nc(Cc4ccc5OCOc5c4)n6nc(N)nc6c23	9909	3
492463	predicted	3.02437544848688	5.51127809358391	enhancer	molregno	492463	N[C@@]1([C@@H]2CNC[C@H]12)c3ccc(cn3)c4ccc(cc4F)N5C[C@H](Cn6ccnn6)OC5=O	3514	4
254572	predicted	3.19885482422066	6.42547306041223	enhancer	molregno	254572	Fc1ccc(cc1)C(Oc2cccc3ccccc23)C4CCCNC4	818	4
1568876	predicted	4.50074868965461	2.46514488973434	inhibitor	molregno	1568876	CC12CCCc3cc(cc(CCC1)c23)C(=O)Nc4ccc(C(=O)O)c(F)c4	9255	2
2058917	predicted	3.1778333449806	4.99257726176137	enhancer	molregno	2058917	C[C@@H](NCc1cc2cc(C)ccc2[nH]1)c3cccc4ccccc34	7543	2
1139285	predicted	4.39119512658193	5.07525593352181	enhancer	molregno	1139285	[Br-].[Br-].C(C[n+]1cccc2ccccc12)OCC[n+]3cccc4ccccc34	7429	3
1032805	actual	3	5.06963592814139	enhancer	molregno	1032805	O=C(N1CCN(Cc2ccccc2)CC1)c3ccc4ccccc4c3	3475	9
742174	predicted	3.48532356873162	4.990158878499	enhancer	molregno	742174	Cc1ccc(c(C)c1)n2c(C)cc(C(=O)C(=O)Nc3ccccc3)c2C	6983	3
584914	actual	3	5.05217801166507	enhancer	molregno	584914	COc1ccccc1NC2=C(N3CCCCC3)C(=O)c4ccccc4C2=O	4138	105
1224955	predicted	4.3954837453751	3.39761831547665	inhibitor	molregno	1224955	CCOc1ccccc1NC(=O)C2=CC=CN(Cc3ccccc3C)C2=O	7912	2
585735	predicted	3.51625	5.77665352141502	enhancer	molregno	585735	CCCNC1=C(N(C(=O)C)c2ccc(C)cc2)C(=O)c3ccccc3C1=O	4131	3
1343805	predicted	4.91381060606061	2.79682200874496	inhibitor	molregno	1343805	C[C@@H]1CCCN1CCc2oc3ccc(cc3c2)C(=O)c4ccc(cc4)[N+](=O)[O-]	2552	39
270754	predicted	3	5.06468916589914	enhancer	molregno	270754	COc1cccc(OC)c1c2ccc(CC(Nc3ccncc3)C(=O)O)cc2	1852	3
891650	actual	5.36	2.00043451177402	inhibitor	molregno	891650	CN(c1ccccc1)S(=O)(=O)c2cccc(c2)C(=O)NCCc3ccc(O)c(O)c3	5597	24
588533	predicted	3.02647640713928	5.03509106680223	enhancer	molregno	588533	OCCCCN1C(=O)c2ccc3C(=O)N(CCCCO)C(=O)c4ccc(C1=O)c2c34	1973	95
450502	predicted	3.12598926224637	5.33860592346034	enhancer	molregno	450502	CN(C)c1ccc(\C=C\2/CC(CO)(COC(=O)c3ccc(cc3)[N+](=O)[O-])OC2=O)cc1	3522	2
1525872	predicted	3.01143937264017	5.25152675370246	enhancer	molregno	1525872	COc1ccc2c(c1)c(cn2OS(=O)(=O)c3ccc(C)cc3)C(=O)C(=O)N4CCOCC4	4652	2
752138	actual	3	5.36797678529459	enhancer	molregno	752138	COc1ccc(cc1)S(=O)(=O)Cc2oc(cc2)C(=O)N3CCN(CC3)C(=O)c4occc4	606	8
295159	predicted	3	5.25955948363295	enhancer	molregno	295159	CCN1\C(=C\c2cccc[n+]2C)\S\C(=C/3\C=Cc4ccccc4N3C)\C1=O.Cc5ccc(cc5)S(=O)(=O)[O-]	438	2
295159	predicted	3	5.25955948363295	enhancer	molregno	295159	CCN1\C(=C\c2cccc[n+]2C)\S\C(=C/3\C=Cc4ccccc4N3C)\C1=O.Cc5ccc(cc5)S(=O)(=O)[O-]	438	2
348970	predicted	3	6.56059781246094	enhancer	molregno	348970	COc1ccc(Nc2[nH]c3ccccc3c4nc(nc24)C5CCCC5)cc1	2673	4
790677	predicted	3.02048306692326	5.04875229310408	enhancer	molregno	790677	CCc1ccc(NCc2cc3c(C)nn(c4ccccc4)c3nc2O)cc1	6086	11
282517	predicted	3.28768847245007	5.69026861986632	enhancer	molregno	282517	Nc1ncnc2c1c(cn2C(CO)CCc3ccccc3)c4ccccc4	776	2
1999799	predicted	4.47425	3.50932195573681	inhibitor	molregno	1999799	O=C(Cc1ccccn1)Nc2ccc(cc2)n3nc(cc3C4CC4)C5CC5	11011	2
369961	predicted	3.18724062952497	5.57355408121051	enhancer	molregno	369961	O=C(N1CCC(Cc2ccccc2)CC1)c3cc4c(ccc5cn[nH]c45)[nH]3	2822	2
369962	predicted	3.18724062952497	5.57355408121051	enhancer	molregno	369962	O=C(N1CCC(Cc2ccccc2)CC1)c3cc4c(ccc5[nH]ncc45)[nH]3	2822	2
1147918	predicted	4.44081663736712	3.58721441050535	inhibitor	molregno	1147918	COc1ccc(C2=NN(Cc3ccccc3)C(=O)C=C2)c4cc(nn14)C(C)C	7489	4
1603875	predicted	3	5.21838254937531	enhancer	molregno	1603875	Cc1oc(C(=O)N2CCN(CC2)c3cccc(c3)C(=O)N)c(n1)c4ccccc4	606	2
1997322	predicted	3.23253736735441	5.30329565237373	enhancer	molregno	1997322	O=C(N1CC[C@@H](C1)Oc2ncccc2C3=CCOCC3)c4nc5ccccc5[nH]4	10911	2
1997324	predicted	3.23253736735441	5.30329565237373	enhancer	molregno	1997324	O=C(N1CC[C@H](C1)Oc2ncccc2C3=CCOCC3)c4nc5ccccc5[nH]4	10911	2
710853	predicted	3.19205214768656	5.12962124586882	enhancer	molregno	710853	Cc1occc1c2nnc(SCC(=O)Nc3cccc(C)c3C)n2Cc4occc4	4593	3
1680173	actual	3	5.12240640009291	enhancer	molregno	1680173	Cc1cc(C)cc(c1)N(CC(=O)N\N=C\c2ccncc2)S(=O)(=O)c3ccccc3	7381	3
918886	actual	3	8.99995656838041	enhancer	molregno	918886	COc1ccc(CN2C(=O)c3cc(ccc3N=C2SCC#N)N4CCOCC4)cc1	5466	19
208412	predicted	3.17394500642705	5.04867559153277	enhancer	molregno	208412	CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC	1651	3
1333663	predicted	4.33425	2.75010873651718	inhibitor	molregno	1333663	OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(cc2)C(=O)Nc3nnc(s3)c4ccncc4	8475	2
1359582	predicted	3.10025676515984	6.29313235807088	enhancer	molregno	1359582	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2cc(c3ccc4ccccc4c3)c5c(N)ncnc25	67	5
1359581	predicted	3.12619330984509	6.22860191229813	enhancer	molregno	1359581	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2cc(c3cccc4ccccc34)c5c(N)ncnc25	67	3
764339	actual	3	8.99995656838041	enhancer	molregno	764339	CN1C(=O)N(Cc2ccccc2)C(=C(C(=O)CSc3ccc(NC(=O)C)cc3)C1=O)N	6338	5
599113	predicted	4.55364839997677	3.13276282900113	inhibitor	molregno	599113	CCN1C(=O)c2cc3CCCCc3nc2N=C1SCC(=O)Nc4ccc(cc4)C(=O)O	4230	2
1972791	predicted	4.37785602492206	2.47701553068805	inhibitor	molregno	1972791	CC[C@@H](CC(=O)O)N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4cccnc4C1=O	10983	2
1972806	predicted	4.37785602492206	2.47701553068805	inhibitor	molregno	1972806	CC[C@H](CC(=O)O)N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4cccnc4C1=O	10983	2
1972792	predicted	5.334550401777	2.1641056877987	inhibitor	molregno	1972792	CC[C@@H](CC(=O)O)N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4ccncc4C1=O	10983	2
1972804	predicted	5.334550401777	2.1641056877987	inhibitor	molregno	1972804	CC[C@H](CC(=O)O)N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4ccncc4C1=O	10983	2
1972807	predicted	5.334550401777	2.98120838792834	inhibitor	molregno	1972807	CC[C@@H](CC(=O)O)N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4cnccc4C1=O	10983	2
1972803	predicted	5.334550401777	2.98120838792834	inhibitor	molregno	1972803	CC[C@H](CC(=O)O)N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4cnccc4C1=O	10983	2
1972798	predicted	5.36435602492206	2.1641056877987	inhibitor	molregno	1972798	CCC[C@H](N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4ccncc4C1=O)C(=O)O	10983	2
1972797	predicted	5.36435602492206	2.1641056877987	inhibitor	molregno	1972797	CCC[C@@H](N1C(=O)N(Cc2nsc3cc(C)cc(C)c23)c4ccncc4C1=O)C(=O)O	10983	2
1085647	predicted	4.3645	2.61212768762918	inhibitor	molregno	1085647	CN1N(C(=O)C(=C1C)\N=C/2\SC=C(C)N2Cc3ccccc3)c4ccccc4	7280	3
735095	actual	4.872	2.00043451177402	inhibitor	molregno	735095	O=C(CN1CCN(CC1)c2ccccc2)Nc3c(cnn3c4ccccc4)C#N	6946	2
846889	predicted	3.04603659520293	5.11724996295353	enhancer	molregno	846889	Oc1nc(nc2c1nnn2Cc3ccccc3)C4CCN(CC4)C(=O)Cc5cccs5	6200	9
814650	actual	3	5.23113882538659	enhancer	molregno	814650	Cc1cc(C)nc(N=C(NCc2ccc3OCOc3c2)NC(=O)Nc4ccccc4)n1	6145	8
2027637	predicted	4.38680106659273	3.2439738797733	inhibitor	molregno	2027637	COc1cccc(CNCc2ccc(NC(=O)Nc3cnc(cn3)C#N)c(OC)c2)c1	11101	2
2027636	predicted	4.38680106659273	3.2439738797733	inhibitor	molregno	2027636	COc1ccc(CNCc2ccc(NC(=O)Nc3cnc(cn3)C#N)c(OC)c2)cc1	11101	2
2027638	predicted	4.38680106659273	3.2439738797733	inhibitor	molregno	2027638	COc1ccccc1CNCc2ccc(NC(=O)Nc3cnc(cn3)C#N)c(OC)c2	11101	2
997779	predicted	3.12021099685452	5.34221777998755	enhancer	molregno	997779	CN1CCN(CC1)C(=O)c2cnn(c2NC(=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc4	6576	4
749634	predicted	3.01840053570266	5.0618742745715	enhancer	molregno	749634	CC(C)c1ccc(cc1)n2nnc(c2C)c3nsc(NC(=O)c4ccccc4C)n3	6306	3
508670	predicted	3.07233964353132	5.87267429224707	enhancer	molregno	508670	OC(CC(=O)CCc1ccccc1)Cc2ccc3ccccc3c2	3486	2
240808	predicted	3.22381616237	5.00011001190195	enhancer	molregno	240808	CC(C)COC1=CC(=C(C(=O)O1)c2ccc(cc2)S(=O)(=O)C)c3ccccc3	644	3
454033	predicted	3.13030961252544	5.09730823170596	enhancer	molregno	454033	COc1ccc2c(OC)c(ccc2c1)C(=O)c3cc(OC)c(OC)c(OC)c3	540	5
1116801	predicted	3.00571968632008	7.25007605422881	enhancer	molregno	1116801	COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24	102	7
482717	predicted	3.00673492869487	6.85525879948109	enhancer	drug	DEOXYPICROPODOPHYLLIN	COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24	102	3
103903	predicted	3.01391237894552	7.08106726525159	enhancer	drug	DESOXYPODOPHYLLOTOXIN	COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24	102	100
252957	predicted	3.02291107202871	6.83427358189853	enhancer	molregno	252957	COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3C(COC3=O)Cc4cc5OCOc5cc24	102	3
255580	predicted	3.00673492869487	6.83427358189853	enhancer	molregno	255580	COc1cc(cc(OC)c1OC)C2[C@@H]3C(COC3=O)Cc4cc5OCOc5cc24	102	2
254992	predicted	3.02180301246103	6.83427358189853	enhancer	molregno	254992	COc1cc2CC3C(COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC	102	2
255812	predicted	3.01282530144766	6.83427358189853	enhancer	drug	STEGANE	COc1cc2C[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC	102	2
255052	predicted	3.00726767082034	6.83427358189853	enhancer	molregno	255052	COc1cc2C[C@H]3[C@@H](COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC	102	3
255517	predicted	3.02180301246103	6.83427358189853	enhancer	drug	PICROSTEGANE	COc1cc2C[C@H]3[C@H](COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC	102	2
256030	predicted	3.01308180747662	6.83427358189853	enhancer	molregno	256030	COc1cc2C[C@@H]3[C@@H](COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC	102	4
420416	predicted	4.62456430509744	2.00043451177402	inhibitor	drug	BRANDISIANIN E	COc1cc(C2=COc3c(C\C=C(/C)\CO)c(O)cc(O)c3C2=O)c(OC)cc1O	2967	3
502481	predicted	4.28028187022741	3.03684275552346	inhibitor	molregno	502481	COc1cc(cc2OCOc12)C([C@@H]3COC(=O)[C@@H]3CO)c4cc(OC)c5OCOc5c4	102	2
303873	predicted	3.18753063169585	5.33066705239075	enhancer	molregno	303873	CCCCC1C\C(=C/c2ccccc2Br)\C3=Nc4ccccc4CN13	2374	2
691166	predicted	3	5.40300217655336	enhancer	molregno	691166	COc1cc(cc(OC)c1OC)C2CC(=NN2C(=O)COC(=O)C)c3cccc(Br)c3	4508	2
602225	predicted	3	5.06615161627629	enhancer	molregno	602225	CN(C(=O)c1c(C)onc1c2ccccc2Cl)c3ccc(cc3)C(C)(C)C	4203	2
753610	actual	3	5.28806501849961	enhancer	molregno	753610	COc1cc(NC2CCCCC2O)c3nc(ccc3c1)c4ccc(Cl)cc4	5348	29
711203	predicted	3.12869578163457	5.22552915767033	enhancer	molregno	711203	CC(=CCOc1ccc(C2=NN(C(C2)c3ccc(Cl)cc3)C(=O)C)c(O)c1)C	3039	2
1603893	predicted	3.13447720819438	5.66947015636294	enhancer	molregno	1603893	[Na+].[Na+].COc1cc(ccc1OP(=O)([O-])[O-])c2nc(C)oc2C(=O)N3CCN(CC3)c4cccc(Cl)c4	9404	2
1277182	predicted	3.08967016286418	5.17732640624066	enhancer	molregno	1277182	CN(C)CCCc1cncc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4c3n2)c1	8031	8
330915	predicted	3.01143937264017	5.4489187357405	enhancer	molregno	330915	CN1C2CCC1C(=C[C@@H]2Cc3ccc(F)cc3)Cc4ccc(F)cc4	2559	2
226176	predicted	3	5.13652738821659	enhancer	molregno	226176	CC(=O)N1C2CCC1CC(C2)OC(c3ccc(F)cc3)c4ccc(F)cc4	1116	2
1797815	predicted	3	5.22905217219692	enhancer	molregno	1797815	CC(=O)N1[C@@H]2CC[C@H]1C[C@@H](C2)OC(c3ccc(F)cc3)c4ccc(F)cc4	1116	2
590670	predicted	3.09167094737698	5.08254434152332	enhancer	molregno	590670	CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccc(cc4)C(F)(F)F	4199	3
1247675	predicted	3.12727963487306	5.2795683641145	enhancer	molregno	1247675	Fc1cccc(c1)N2CNC(=O)C23CCN(CCNC(=O)c4ccc(F)c(F)c4)CC3	1967	10
581240	predicted	3.18046158964167	5.45773259999944	enhancer	molregno	581240	Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)OC(=O)NC4=O)C(=O)N(CC(F)(F)F)C2)c1F	4076	2
90156	predicted	3.17039993649403	6.20198580911032	enhancer	molregno	90156	Fc1ccc(cc1)c2ccc(CN3CCC(CC3)c4ccccc4)[nH]2	848	2
767224	predicted	3.00978974082895	5.51624594802472	enhancer	molregno	767224	Cl.NS(=O)(=O)c1ccc(CCNCc2ccccc2OCc3ccc(F)cc3)cc1	6890	11
767224	predicted	3.00978974082895	5.51624594802472	enhancer	molregno	767224	Cl.NS(=O)(=O)c1ccc(CCNCc2ccccc2OCc3ccc(F)cc3)cc1	6890	11
974253	actual	3	5.03476210625921	enhancer	molregno	974253	Fc1ccccc1CN2CCc3c(OCC(=O)N4CCOCC4)cccc3C2=O	6515	2
909183	actual	5.332	2.00043451177402	inhibitor	molregno	909183	Fc1ccc(cc1)N2CCN(CC2)C(CNC(=O)c3occc3)c4cccnc4	6393	2
2034088	predicted	3.86972522670354	5.18575290705346	enhancer	molregno	2034088	NCC1(CCCC1)S(=O)(=O)c2ccccc2c3ccc(c(F)c3)c4cnc(N)nc4	11221	2
323070	predicted	4.44841650933514	2.43470239826022	inhibitor	molregno	323070	C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3cccc(c3)c4noc(O)n4.OC(=O)C(F)(F)F	2481	4
323070	predicted	4.44841650933514	2.43470239826022	inhibitor	molregno	323070	C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3cccc(c3)c4noc(O)n4.OC(=O)C(F)(F)F	2481	4
1836344	predicted	3.01577577895457	5.25680540034056	enhancer	molregno	1836344	OCC(N1C=CC(=CC1=O)c2ccnc(NC3CCOCC3)n2)c4cccc(F)c4	10043	5
1836356	predicted	3.01845454940188	5.23687102315776	enhancer	molregno	1836356	OC[C@@H](N1C=CC(=CC1=O)c2ccnc(NC3CCOCC3)n2)c4cccc(F)c4	10043	6
576822	predicted	3.21394	5.2494048839023	enhancer	molregno	576822	CC1(C)CN(Cc2ccc(F)cc2)C(=O)C(=C1O)C3=NS(=O)(=O)c4cc(NS(=O)(=O)C)ccc4N3	4058	3
371345	predicted	3.10973312031931	5.59442969227913	enhancer	molregno	371345	CC(=O)OC(OC(=O)C)c1ccc2OP(=O)(OC[C@H]3O[C@H](C=C3)N4C=C(C)C(=O)NC4=O)OCc2c1	2835	3
228801	predicted	3.91375	5.07525593352181	enhancer	molregno	228801	[I-].CC[n+]1ccn(CC2CC(C(=O)O2)(c3ccccc3)c4ccccc4)c1	872	2
479383	predicted	4.65916712882183	2.79372501977461	inhibitor	molregno	479383	[I-].CCN1\C(=C\C(=C\c2sc3ccccc3[n+]2CC)\C)\Sc4ccccc14	590	117
479383	predicted	4.65916712882183	2.79372501977461	inhibitor	molregno	479383	[I-].CCN1\C(=C\C(=C\c2sc3ccccc3[n+]2CC)\C)\Sc4ccccc14	590	117
479383	predicted	4.65916712882183	2.79372501977461	inhibitor	molregno	479383	[I-].CCN1\C(=C\C(=C\c2sc3ccccc3[n+]2CC)\C)\Sc4ccccc14	590	117
479383	predicted	4.65916712882183	2.79372501977461	inhibitor	molregno	479383	[I-].CCN1\C(=C\C(=C\c2sc3ccccc3[n+]2CC)\C)\Sc4ccccc14	590	117
479383	predicted	4.65916712882183	2.79372501977461	inhibitor	molregno	479383	[I-].CCN1\C(=C\C(=C\c2sc3ccccc3[n+]2CC)\C)\Sc4ccccc14	590	117
479383	predicted	4.65916712882183	2.79372501977461	inhibitor	molregno	479383	[I-].CCN1\C(=C\C(=C\c2sc3ccccc3[n+]2CC)\C)\Sc4ccccc14	590	117
214572	predicted	4.31363368186913	3.77797420191069	inhibitor	molregno	214572	CN1CCC(CC1)(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45	1528	5
2161	predicted	3.13024865035145	5.28591374425477	enhancer	molregno	2161	CN(C)CCCOc1ccc2[nH]c(cc2c1)C(=O)c3cc4ccccc4[nH]3	2207	3
1236801	predicted	3	5.20140370137922	enhancer	molregno	1236801	CC(C)(C)C(=O)Nc1ccc2nc(SCC(=O)N3CCc4ccccc34)sc2c1	7844	4
2019121	predicted	3.09721906529491	5.18180789766043	enhancer	molregno	2019121	Cc1cc(Cn2nc(C)c(CC(=O)O)c2C)ccc1NC(=O)c3ccccc3	11040	2
956542	predicted	4.2815848887113	3.16832710483223	inhibitor	molregno	956542	Cc1ccc(CNC(=O)CN2C=CN(C(=O)C2=O)c3cc(C)cc(C)c3)cc1	6210	4
926659	actual	3	8.99995656838041	enhancer	molregno	926659	COc1ccc(cc1)N2CCN(CC2)C(=O)c3c(C)onc3c4ccccc4	5035	10
795945	actual	3	5.03476210625921	enhancer	molregno	795945	CC(NC(=O)C1CCCN1S(=O)(=O)c2cccc3cccnc23)c4ccccc4	6116	3
934583	actual	3	5.23113882538659	enhancer	molregno	934583	CC(C)(C)c1nc(SCC(=O)Nc2ccc3OCCOc3c2)c4ccccc4n1	6723	10
1199385	predicted	3.16453008129878	5.07182807213682	enhancer	molregno	1199385	CCOc1ccccc1CN\C(=N/O)\c2cccnc2Oc3ccccc3SC	7680	2
1998571	predicted	3	5.01294641878558	enhancer	molregno	1998571	COc1cccc(CO)c1C(=O)N2CCC3CN(C3C2)c4oc5ccccc5n4	10967	3
14785	predicted	3.09167124895507	5.82805157339029	enhancer	chemblDrug	ERLOTINIB	COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC	224	570
765685	actual	3	5.19426522798427	enhancer	molregno	765685	O=C(Cn1cc(C(=O)C(=O)NCc2occc2)c3ccccc13)N4CCCCC4	6011	4
232436	predicted	3	5.44226022864368	enhancer	molregno	232436	[O-][N+](=O)c1cccc2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)C(=O)c12	916	2
175748	predicted	3	5.06076398691553	enhancer	molregno	175748	[O-][N+](=O)c1ccc2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)C(=O)c2c1	916	2
486291	predicted	3.32478646294736	5.05052438140888	enhancer	molregno	486291	Cl.O=C1CN(CCN2CCCCC2)C(=O)C3(CSC4=C3C(=O)c5ccccc5C4=O)N1	2333	3
1037255	actual	3	5.12240640009291	enhancer	molregno	1037255	COc1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c3cccc4cccnc34)cc1	4784	8
980269	predicted	4.46495490482509	2.65442626004158	inhibitor	molregno	980269	CCCN1C(=O)c2c3CCCc3sc2N=C1SCC(=O)Nc4cc(ccc4C)C(=O)O	6147	4
1017271	predicted	4.33425	3.37378731944121	inhibitor	molregno	1017271	CCc1ccc(NC(=O)CSC2=NC=C(C(=O)N2)S(=O)(=O)c3cc(C)ccc3C)cc1	6128	3
1180181	predicted	4.4315	3.37020508262115	inhibitor	molregno	1180181	COc1cc2C(=O)N(CCCNCCO)C3=C(C(=O)c4cccnc34)c2cc1OC	2766	9
479938	predicted	3	5.08862889803468	enhancer	molregno	479938	COC(CNC1=C(C(=O)OC)C(=O)N(C(=S)N1c2ccccc2)c3ccccc3)OC	3773	2
348332	predicted	5.26712815077426	2.75797983564167	inhibitor	molregno	348332	Cc1ccc2nc(O)c(c(NC3CCNCC3)c2c1)c4nc5ccccc5[nH]4	2685	2
348268	predicted	5.26712815077426	2.75797983564167	inhibitor	molregno	348268	Cc1ccc2nc(O)c(c(NC3CCCNC3)c2c1)c4nc5ccccc5[nH]4	2685	2
1093234	actual	5.207	2.00043451177402	inhibitor	molregno	1093234	O=C(NCc1ccccc1)c2[nH]cnc2C(=O)N3CCN(CC3)c4ccccc4	2530	4
974223	actual	3	5.26884531229258	enhancer	molregno	974223	CN(Cc1ccccc1)c2nc3N(C)C(=O)NC(=O)c3n2CCOc4ccccc4	3744	10
160176	predicted	3.22381616237	5.02580690622803	enhancer	molregno	160176	Oc1ccccc1N2CCN(CCN3C(=O)Nc4c([nH]c5ccccc45)C3=O)CC2	2115	2
436517	predicted	4.41581892788974	2.30868691916282	inhibitor	molregno	436517	CNC(=O)NC(C(=O)NC)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3	3234	3
304131	predicted	3.20597718523608	5.24486927570424	enhancer	molregno	304131	Cc1nc2ccc(cc2c3C(=O)N(C(=O)c13)c4c(C)nn(C)c4C)S(=O)(=O)N5CCOCC5	2373	2
938474	actual	3	5.0871501757189	enhancer	molregno	938474	CC(C)CN(C(=O)COC(=O)c1ccc(s1)[N+](=O)[O-])C2=C(N)N(Cc3ccccc3)C(=O)NC2=O	5383	8
252752	predicted	3	5.16067786794314	enhancer	molregno	252752	CN(C)CCn1nc2c3cnccc3C(=O)c4c(NCCn5ccnc5)ccc1c24	374	4
1523500	predicted	3	5.48611415963886	enhancer	molregno	1523500	CN(C)CCn1nc2c3cnccc3C(=O)c4c(NCCc5c[nH]cn5)ccc1c24	374	3
1358054	predicted	3.24103678557436	5.0288397787548	enhancer	molregno	1358054	CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NC)nc(nc34)C#Cc5cccc(N)c5	8609	3
146946	predicted	3.12353244682377	5.08282844064866	enhancer	molregno	146946	Oc1nc2cc3cc(OCCCC(=O)N4CCN(CC4)c5ncccn5)ccc3[nH]c2n1	2158	4
2061771	predicted	3	5.03730950942472	enhancer	molregno	2061771	CN(C)CCCCn1c(nc2ccccc12)c3c(N)n(C)c4nc(C#N)c(nc34)C#N	11410	6
2061763	predicted	3	5.03730950942472	enhancer	molregno	2061763	CN(C)CCCCn1c(N)c(c2nc3ccccc3n2C)c4nc(C#N)c(nc14)C#N	11410	6
168454	predicted	4.53112800251499	3.59362097830553	inhibitor	molregno	168454	OC(=O)C1=CCCN(CCC=C(c2ccccc2)c3ccccc3)C1	39	3
979434	actual	3	8.99995656838041	enhancer	molregno	979434	CCOc1ccc(cc1)C(NC(=O)CC)c2c(O)ccc3ccccc23	7205	10
932122	predicted	3.03722619257465	4.98453255537544	enhancer	molregno	932122	COCCCN1C(C(=C(O)C1=O)C(=O)c2ccc(C)cc2)c3ccccc3	4762	5
190428	predicted	4.53425	3.55163472555714	inhibitor	molregno	190428	Cc1cccc(c1)S(=O)(=O)Oc2cccc(OCCc3ccc(CN)cc3)c2	2279	2
188706	predicted	4.82885526093605	2.26399939555814	inhibitor	drug	ZOFENOPRIL	C[C@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)O)Sc3ccccc3	1232	2
884971	actual	3	8.99995656838041	enhancer	molregno	884971	COC(=O)c1ccccc1OCCOCCOc2cccc3ccc(C)nc23	5354	6
985526	actual	3	5.34748739690298	enhancer	molregno	985526	CCC(=O)c1ccc(OCC(=O)OCC(=O)N2CCCc3ccccc23)cc1	6935	2
1952344	predicted	4.23950014164966	5.3268475695549	enhancer	molregno	1952344	Cl.COC1=C(Oc2cc(OCCN3CCOCC3)cc(O)c2C1=O)c4cc(O)c(O)c(O)c4	10772	3
1952352	predicted	4.02454481744093	5.3268475695549	enhancer	molregno	1952352	Cl.COC1=C(Oc2cc(O)cc(OCCN3CCOCC3)c2C1=O)c4cc(O)c(O)c(O)c4	10772	3
651390	predicted	3.30082399447993	5.42981949320088	enhancer	molregno	651390	OC(=O)C(=O)O.OC1(CCN(Cc2c[nH]c3ccc(OCCF)cc23)CC1)c4ccc(Br)cc4	3066	5
651409	predicted	3.17707668465911	5.09262877848758	enhancer	molregno	651409	OC(=O)C(=O)O.OC1(CCN(Cc2c[nH]c3cccc(OCCF)c23)CC1)c4ccc(Br)cc4	3066	5
1447311	predicted	3.12185911461791	5.14517531393072	enhancer	molregno	1447311	Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2)c1Cl	8866	6
1941232	predicted	3	5.66859045017387	enhancer	molregno	1941232	[O-]C(=O)C1=C(CSc2cc(Cl)ccc2Cl)CS[C@@H]3[C@H](NC(=O)C[N+]45CCN(CC4)CC5)C(=O)N13	2066	2
151641	predicted	3	5.40318039972133	enhancer	molregno	151641	[O-]C(=O)C1=C(C[N+]23CCN(CC2)CC3)CS[C@@H]4[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C(=O)N14	2066	2
1180670	predicted	3.00228787452803	5.55151876734829	enhancer	molregno	1180670	CC1=Nc2ccc(Cl)cc2C(N1CCN3CCCCC3)c4ccc(Cl)c(Cl)c4	7667	2
490008	predicted	4.36532088121297	2.5718953513104	inhibitor	molregno	490008	CC1=Nc2cccc(Cl)c2C(=O)N1c3ccc(OCCCN4CCCC4)cc3	3720	3
892170	actual	3	5.90799732148669	enhancer	molregno	892170	CNC(=O)CC1N(CCc2ccc(OC)c(OC)c2)C(=S)N(C1=O)c3ccc(Cl)cc3	972	8
1955999	predicted	3.06996017414851	5.05020313881114	enhancer	molregno	1955999	Clc1cnc(Nc2cnn(c2)C3CCOCC3)nc1NCc4cccc(NC(=O)C=C)c4	9713	2
1159407	predicted	4.47654494830872	2.42630586497794	inhibitor	molregno	1159407	CC(=O)Nc1sc2CCCCc2c1Cc3nnc(SCC(=O)NN)n3NC(=O)c4ccc(Cl)cc4	7535	5
1159410	predicted	4.43476316313266	2.00043451177402	inhibitor	molregno	1159410	NNC(=O)CSc1nnc(Cc2c3CCCCc3sc2NC(=O)CCl)n1NC(=O)c4ccccc4	7535	5
892564	actual	3	5.0871501757189	enhancer	molregno	892564	COCCCN1C(=N)c2cc(OC)c(OC)cc2N=C1SCc3cccc(c3)C(F)(F)F	5172	14
878855	predicted	3	5.04753959113998	enhancer	molregno	878855	CCOc1ccc(CCNC(=O)Cn2nnc(n2)c3ccc(cc3)C(F)(F)F)cc1OCC	6182	2
1966011	predicted	3.05619809025238	5.34878338501024	enhancer	molregno	1966011	C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4ncc(c(C)n4)C(F)(F)F	9725	2
359777	predicted	4.42978867192686	3.63159094752608	inhibitor	molregno	359777	CCN(C(COCC(=O)NC)c1ccccc1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F	2754	3
1037121	actual	3	5.15806815492241	enhancer	molregno	1037121	CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc3ccc(F)cc3)C1=S	972	19
889688	actual	3	5.01737409606942	enhancer	molregno	889688	COc1cc2[nH]c(cc2c(OC)c1OC)C(=O)N3CCN(CC3)c4ccc(F)cc4	2415	4
217986	predicted	4.519	3.02925171647402	inhibitor	molregno	217986	CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CO)c2onc(Cc3ccc(F)cc3)n2	1732	2
322856	predicted	4.31040398599249	3.12166598805961	inhibitor	molregno	322856	C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3cccc(c3)c4nc[nH]n4.OC(=O)C(F)(F)F	2481	3
323027	predicted	4.29287012106739	4.20073383635307	both	molregno	323027	C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)c2ccc(cc2)c3cccc(c3)c4n[nH]c(O)n4.OC(=O)C(F)(F)F	2481	5
410709	predicted	4.36731314840856	3.31645796922219	inhibitor	molregno	410709	CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c2nc(N3CCCCS3(=O)=O)c4cccnc4c2O	3073	4
591847	predicted	4.36381057627982	2.61151377593802	inhibitor	molregno	591847	Cl.OC(=O)C[C@H]1C[C@H](F)CN1CCC=C(c2ccccc2)c3ccccc3	4164	2
591817	predicted	4.36381057627982	2.61151377593802	inhibitor	molregno	591817	Cl.OC(=O)C[C@H]1C[C@@H](F)CN1CCC=C(c2ccccc2)c3ccccc3	4164	2
75389	predicted	3.02845488772663	6.38048880714212	enhancer	molregno	75389	O[C@@H]1[C@@H](Cc2cc(F)ccc12)N3CCC(CC3)c4cccc5OCCOc45	1855	2
75360	predicted	3.01725159456921	6.4999004645071	enhancer	molregno	75360	O[C@H]1[C@@H](Cc2cc(F)ccc12)N3CCC(CC3)c4cccc5OCCOc45	1855	5
615845	predicted	4.32556616237	3.5975155840067	inhibitor	molregno	615845	CC(C)(C)c1cnc(CCc2ccc(cc2)c3ccccc3C(=O)O)[nH]1	4263	2
1091467	actual	3	5.19426522798427	enhancer	molregno	1091467	CN(C)Cc1ccc(CNC(=O)COc2ccc3ccccc3c2)cc1	7410	5
791932	actual	3	8.99995656838041	enhancer	molregno	791932	CCc1ccccc1NC(=O)CN(C)Cc2c(O)ccc3ccccc23	5668	14
1963923	predicted	4.51285963836734	3.63734009675891	inhibitor	molregno	1963923	Cc1nc2c(CCCn3c2c(C4CCCCC4)c5ccc(cc35)C(=O)O)s1	10824	2
795863	actual	3	5.75332766665861	enhancer	molregno	795863	CCOC(=O)c1c(CN2CCOCC2)n(c3ccccc3)c4ccc(O)cc14	6119	5
984700	predicted	3.07133906966689	6.25415232242732	enhancer	molregno	984700	CC(=O)Oc1cc2c(C(=O)NCCN3CCOCC3)c(C)oc2c4ccccc14	4968	11
927662	actual	3	5.01737409606942	enhancer	molregno	927662	CC1(C)C(=O)OC(c2cccn2c3cccc(c3)[N+](=O)[O-])C4(CCCCC4)C1=O	5650	10
852301	predicted	3.08252272831246	5.21984377482743	enhancer	molregno	852301	CCCOC(=O)c1ccc(Oc2c(C)n[nH]c2c3ccc(OCC)cc3O)cc1	4916	27
1574835	predicted	3.03454493920763	4.99551928035692	enhancer	molregno	1574835	COc1cc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C(=O)c4ccccc24)cc(OC)c1OC	9297	2
1565830	predicted	4.40070691227563	2.98771850608043	inhibitor	molregno	1565830	OC(=O)[C@H](CCCNC(=O)\C=C\c1ccc(O)c(O)c1)NC(=O)Cc2ccccc2	9234	2
330069	predicted	4.43871691072536	2.00043451177402	inhibitor	molregno	330069	C[C@@H]1CCCN1CCc2oc3ccc(CNc4ncccc4C#N)cc3c2	2552	2
352066	predicted	3.22821245607028	5.27513679665782	enhancer	molregno	352066	CN(C)CCc1cccc2[nH]c(cc12)c3onc(CCc4ccccc4)n3	2717	2
429942	predicted	4.58950066962833	3.62976343061663	inhibitor	molregno	429942	Nc1ccccc1NC(=O)CCCCCC2=NC(=CC(=O)N2)c3ccccc3	3294	3
989138	actual	5.511	2.00043451177402	inhibitor	molregno	989138	O=C(NCC(N1CCN(CC1)c2ccccc2)c3cccnc3)c4occc4	6393	1
799274	actual	3	5.14017870316504	enhancer	molregno	799274	CN1C(=O)N(C)C(=O)C2(Cc3cc4cc(C)ccc4nc3N5CCCCC25)C1=O	5241	12
948598	actual	5.836	2.00043451177402	inhibitor	molregno	948598	CCN(CC)c1ccc(N\C=C/2\C(=O)NC(=O)N(C2=O)c3ccccc3C)cc1	4749	16
91491	predicted	4.31675	3.44465048458237	inhibitor	molregno	91491	CNCCC(=O)Nc1ccc(NC(=O)CCNC)c2C(=O)c3ccccc3C(=O)c12	601	4
1959275	predicted	4.50620369805434	3.42190728520678	inhibitor	molregno	1959275	CNC(=O)c1ccc(Cn2cc(C(=O)N[C@H]3COCC[C@@H]3O)c4ncccc24)cc1	10804	2
1356830	predicted	5.2256875	2.97226452069982	inhibitor	molregno	1356830	OCCN1CCN(CC1)C2(C(=O)NC(=O)NC2=O)c3ccc(Oc4ccccc4)cc3	8596	5
1502817	predicted	4.34476001665021	3.2339142360993	inhibitor	molregno	1502817	COc1ccccc1N2CCN(CC(=O)Nc3nc(cs3)C4=C(O)C=C(C)OC4=O)CC2	9029	2
865583	actual	5.019	2.00043451177402	inhibitor	molregno	865583	Cc1ccc(cc1)N2C(=O)CC(NNC(=O)c3cccc(c3)S(=O)(=O)N4CCCC4)C2=O	5900	4
526062	predicted	3.05828756661525	4.98125679017958	enhancer	molregno	526062	CSc1c(CNCCCNC2=CC(=O)c3ccccc3N2)[nH]c4ccccc14	3970	2
1685228	actual	3	5.05217801166507	enhancer	molregno	1685228	Cc1nn(c2ccccc2)c(N3CCCCC3)c1\C=N\NC(=O)c4ccncc4	5675	9
1998965	predicted	4.39161576348715	3.28783314773025	inhibitor	molregno	1998965	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NCC5CCCCO5	11005	2
1998969	predicted	4.02882591688693	5.2130197008482	enhancer	molregno	1998969	Cc1noc(n1)c2cc3cc(ccc3[nH]2)c4nc([nH]c4C)C(=O)NCC5(O)CCOCC5	11005	2
1745782	predicted	3.06242470617885	5.433499541417	enhancer	molregno	1745782	C[C@@H]1CCN(CCN1C(=O)c2ccccc2n3nccn3)c4nc(N)c5c(C)coc5n4	9725	3
2088445	predicted	4.41125	2.68528365615097	inhibitor	molregno	2088445	Cc1ccccc1NC(=O)N2CCc3c2nc(nc3c4cnc(N)nc4)N5CCOCC5	11579	3
1361013	predicted	3.93849924196908	5.06795135885969	enhancer	molregno	1361013	COC(=O)c1ccc2c(c1)C(C)(C)C(=[N+]2C)\C=C\c3ccc(OC)cc3	8614	3
1360993	predicted	3.93849924196908	5.06795135885969	enhancer	molregno	1360993	COC(=O)c1ccc(\C=C\C2=[N+](C)c3ccc(OC)cc3C2(C)C)cc1	8614	3
236016	predicted	4.30709034329092	2.00043451177402	inhibitor	molregno	236016	CCC(C1=C(O)OC(CC)(CC1=O)c2ccccc2)c3ccccc3	1823	2
1953944	predicted	4.4435	2.46603295198633	inhibitor	molregno	1953944	COc1cc(\C=C\c2ccc(C)cc2)c(C(=O)O)c(O)c1CC=C(C)C	3015	3
1361453	predicted	5.22764366576449	2.93828703803751	inhibitor	drug	BUSSEIHYDROQUINONE C	COc1cc(C(=O)O)c(O)c2ccc3OC(C)(CCC=C(C)C)C=Cc3c12	8616	2
1953943	predicted	4.563	2.87840904173598	inhibitor	molregno	1953943	COc1ccc(\C=C\c2cc(OC)c(CC=C(C)C)c(O)c2C(=O)O)cc1	3015	3
878079	actual	3	8.99995656838041	enhancer	molregno	878079	CCCCCCc1cc2C=C(C(=O)Oc2cc1O)S(=O)(=O)c3ccc(C)cc3	2268	18
601373	predicted	3.01763579870289	4.9835290022677	enhancer	molregno	601373	COCOc1cccc(\C=C\C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)c1	4201	2
580090	predicted	3.2247962341096	5.21203650301873	enhancer	molregno	580090	CCCC1=CC(=O)Oc2c3C(=O)CC(C[S+](C)[O-])Oc3c4C=CC(C)(C)Oc4c12	4042	2
2055016	predicted	3.92487450017116	5.0053879812884	both	molregno	2055016	COc1cc2C\C(=C/c3cc(OC)c(OC)c(OC)c3)\C(=O)c2c(OC)c1OC	2967	4
2055008	predicted	3.92487450017116	5.12665595063002	enhancer	molregno	2055008	COc1cc(\C=C\2/Cc3c(OC)c(OC)c(OC)cc3C2=O)cc(OC)c1OC	2967	4
442461	predicted	3.37605528191761	6.85658262289262	enhancer	molregno	442461	COc1cc(C[C@@H]2[C@@H](Cc3ccc4OCOc4c3)COC2=O)cc(OC)c1OC	102	3
1336932	predicted	3.34389645754672	6.60515226328469	enhancer	molregno	1336932	COc1cc(C[C@H]2[C@H](Cc3ccc4OCOc4c3)COC2=O)cc(OC)c1OC	102	2
255559	predicted	3.51298484316004	6.84821879903306	enhancer	molregno	255559	COc1cc(C[C@@H]2C(Cc3ccc4OCOc4c3)COC2=O)cc(OC)c1OC	102	2
1819445	predicted	3.05605342213448	7.17880756653376	enhancer	molregno	1819445	COC(=O)C1(Cc2ccccc2)CC(=O)OC1c3cc(OC)c(OC)c(OC)c3	9852	2
809733	actual	3	8.99995656838041	enhancer	molregno	809733	COC(=O)CC1c2cc(OC)c(OC)cc2CC(=O)c3cc(OC)c(OC)cc13	5779	5
1414006	predicted	3.04597400329283	5.62033283441531	enhancer	molregno	1414006	Cc1cc2nc(C3CCCCC3)c(Cc4ccccc4)n2c(C)c1Br	8712	2
1180682	predicted	3.00228787452803	5.08428171126811	enhancer	molregno	1180682	CC1=Nc2ccc(Cl)cc2C(N1CCN3CCCCC3)c4cccc(Cl)c4	7667	2
282530	predicted	3	5.32941245508472	enhancer	molregno	282530	Clc1ccc(NC(=O)NC2CCN(CCCC(=O)c3ccccc3)CC2)cc1Cl	11	2
1821837	predicted	4.32762815077426	2.93317906744488	inhibitor	molregno	1821837	Cc1nn(C)c(C)c1NS(=O)(=O)c2c(Cl)cc(cc2Cl)c3cccc(c3)N4CCNCC4	8051	4
1180679	predicted	3.00228787452803	5.90730882403613	enhancer	molregno	1180679	CC1=Nc2ccc(Cl)cc2C(N1CCN3CCCCC3)c4ccc(F)cc4	7667	2
426108	predicted	3.2598312137804	5.06581342799394	enhancer	molregno	426108	CC1CC(C)(C)Nc2c(C)cc(c(Cl)c12)c3cccc4ccn(C)c34	3316	3
1441362	predicted	3.02300066962833	5.22158580259457	enhancer	molregno	1441362	CC(O)C(NC(=O)c1ccccc1)C(=O)N2CCC(O)(CC2)c3ccc(Cl)cc3	8828	2
1012206	actual	3	5.01737409606942	enhancer	molregno	1012206	Cn1cc(CN2CCN(Cc3ccccc3)CC2)c(n1)c4cccc(Cl)c4	6332	8
726716	actual	3	6.12338490853968	enhancer	molregno	726716	Cc1cc(cc(C)n1)N2CCN(Cc3nc(oc3C)c4ccc(Cl)cc4)CC2	5873	9
593859	predicted	3.21370091499524	5.07151683335428	enhancer	molregno	593859	Cl.COC(=O)N(C)c1cc2c(NCc3ccc(OC)c(Cl)c3)ncnc2c(CCO)c1OC	4176	3
245193	predicted	3.0384335329995	5.2276829036619	enhancer	molregno	245193	Fc1ccc(CCN2CCC3(CC2)CCc4ccccc4C3)c(F)c1	805	8
2050199	predicted	3.01143937264017	4.9878125554802	enhancer	molregno	2050199	Nc1ncc(cc1OC(F)F)c2cc(cc(n2)N3CC4CC3C4)C5CN(C5)C6COC6	11328	2
1385617	predicted	3	6.39202573600422	enhancer	molregno	1385617	Cl.CO[C@@H]1CC2C[C@@H](CC1N2C)OC(c3ccc(F)cc3)c4ccc(F)cc4	80	3
552881	predicted	3	6.39202573600422	enhancer	molregno	552881	Cl.CO[C@H]1CC2C[C@@H](CC1N2C)OC(c3ccc(F)cc3)c4ccc(F)cc4	80	2
475782	predicted	3.3758886151645	5.01443524834658	enhancer	molregno	475782	Cl.N[C@@H](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)S(=O)(=O)N)Cc3cc(F)c(F)cc3F	3675	3
1094045	actual	3	5.21260809288144	enhancer	molregno	1094045	Cc1ccc(cc1C(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F)S(=O)(=O)N4CCOCC4	7278	7
2036355	predicted	3	5.40419966337769	enhancer	molregno	2036355	NC(=O)c1cn(nc1Nc2ccc(cc2)[C@H](O)C(F)(F)F)[C@H]3CC[C@@H](C[C@@H]3C#N)N4CCC4	11242	3
2036388	predicted	3	5.40419966337769	enhancer	molregno	2036388	NC(=O)c1cn(nc1Nc2ccc(cc2)[C@@H](O)C(F)(F)F)[C@H]3CC[C@@H](C[C@@H]3C#N)N4CCC4	11242	3
2036370	predicted	3	5.40419966337769	enhancer	molregno	2036370	NC(=O)c1cn(nc1Nc2ccc(cc2)[C@H](O)C(F)(F)F)[C@H]3CC[C@H](C[C@@H]3C#N)N4CCC4	11242	3
2036386	predicted	3	5.40419966337769	enhancer	molregno	2036386	NC(=O)c1cn(nc1Nc2ccc(cc2)[C@@H](O)C(F)(F)F)[C@H]3CC[C@H](C[C@@H]3C#N)N4CCC4	11242	3
383492	predicted	4.311179320084	3.32051476094937	inhibitor	molregno	383492	CN[C@@H](CC#N)[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O	2915	6
1204819	predicted	4.38025	2.8746709955534	inhibitor	molregno	1204819	Cc1cc(cc(C)c1\C=C\c2ccnc3ccccc23)[N+](C)(C)C	7807	4
589756	predicted	4.79790647598265	3.15702333884292	inhibitor	molregno	589756	[I-].CC[n+]1c(\C=C\c2ccc(cc2)N(C)C)ccc3cc(OC)ccc13	4147	9
1002976	actual	5.509	2.00043451177402	inhibitor	molregno	1002976	COc1ccc(NC2CCCN(C2)C(=O)c3cn(C)c4ccccc34)cc1	6583	3
549307	predicted	3.59824250108401	5.2336104692168	enhancer	molregno	549307	Cl.COc1ccc2OC[C@@H](Cc2c1)n3c(CCNCc4ccccc4)cnc3S	2602	2
1439748	predicted	4.43795703690378	3.448110551902	inhibitor	molregno	1439748	Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](CC4)C(=O)O)c2	8831	2
1439749	predicted	4.43795703690378	3.448110551902	inhibitor	molregno	1439749	Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@@H](CC4)C(=O)O)c2	8831	2
1439165	predicted	4.31207893926847	2.99794041044221	inhibitor	molregno	1439165	Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)C34CCC(CC3)(CC4)C(=O)O	8831	4
954927	actual	3	6.27875360095283	enhancer	molregno	954927	CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc3ccccc3)C1=S	972	12
2015820	predicted	3	5.29080601463065	enhancer	molregno	2015820	O=S(=O)(Nc1nccs1)c2ccc3c(cccc3c2)C4CCCN4C5CCOCC5	11178	2
2015821	predicted	3	5.29080601463065	enhancer	molregno	2015821	O=S(=O)(Nc1nccs1)c2ccc3c(cccc3c2)[C@@H]4CCCN4C5CCOCC5	11178	2
2015822	predicted	3	5.29080601463065	enhancer	molregno	2015822	O=S(=O)(Nc1nccs1)c2ccc3c(cccc3c2)[C@H]4CCCN4C5CCOCC5	11178	2
168995	predicted	4.5875	3.77668751613778	inhibitor	molregno	168995	CS(=O)(=O)Nc1cc(ccc1O)C(O)CNC(Cc2ccccc2)c3ccncc3	593	2
981948	actual	3	5.10473535052001	enhancer	molregno	981948	CCCCNC(=O)\C(=C\c1oc(cc1)c2ccc(cc2)S(=O)(=O)N3CCOCC3)\C#N	5059	9
1681446	actual	5.448	2.00043451177402	inhibitor	molregno	1681446	CCC(=O)N(C)CCc1cc2OCOc2c(OC)c1\C=N\Nc3ccc(cc3)C(=O)O	5551	8
871380	actual	3	8.99995656838041	enhancer	molregno	871380	CCOc1ccc(cc1)N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c3c(C)onc3C	4809	13
28270	predicted	3	5.16934769118834	enhancer	molregno	28270	CN1CCN(CC1)C(c2ccc(Oc3ccccc3)cc2)c4cc(C)ns4	1044	2
2042958	predicted	3.02180301246103	5.02268450756104	enhancer	molregno	2042958	COc1ccc(OC2CCN(CC2)c3nc4cnccc4nc3NC5CC5)cc1	10912	2
1023851	actual	5.251	2.00043451177402	inhibitor	molregno	1023851	CC(C)c1ccc(\C=C/2\C(=O)N=C3SC(=NN3C2=N)CC(=O)N4CCCCC4)cc1	6675	3
1559984	predicted	3.04021824557253	5.09946584930808	enhancer	molregno	1559984	CCOc1cc2c(n[nH]c2cc1c3cnn(CC(C)C)c3)c4cccc(c4)S(=O)(=O)N	9214	4
2031415	predicted	3.11629550898233	5.14531210353284	enhancer	molregno	2031415	COc1ccc(cc1S(=O)(=O)N2CCOCC2)c3cc4N=CN(C)C(=O)c4c(NC5CC5)n3	10922	2
1612729	predicted	3.00633795717726	5.66210178576382	enhancer	molregno	1612729	NC1=Nc2[nH]cc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C(=O)N1	21	4
1146230	predicted	3.02907068328137	5.24083608661059	enhancer	molregno	1146230	CS(=O)(=O)c1ccc(cc1)n2ncc3c(OC4CCN(CC4)C(=O)OC5CCOC5)ncnc23	7474	2
214947	predicted	3.02643055979826	6.08247338441364	enhancer	molregno	214947	CO[C@@H]1C2N(C1=O)C(=C(CSc3nnnn3C)[C@@H](OC(=O)c4ccccc4)S2(=O)=O)C(=O)C(C)(C)C	1911	2
1747325	predicted	3.88078408681215	5.69742913813852	enhancer	molregno	1747325	Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)cc5N=CNC(=O)c35)cccc12	9716	7
1367678	predicted	3.49383333333333	6.17633620458045	enhancer	molregno	1367678	Cc1ccc(NC(=O)N2CCN(CC2)c3ccc(Nc4cccnc4)nn3)cc1C	555	7
311053	predicted	3.07324114137851	5.26098907827099	enhancer	molregno	311053	CN1CCN(CC1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2	555	3
495052	predicted	3.04681852963414	4.98024502758038	enhancer	molregno	495052	CNc1ccc2C(=C(C(=O)Nc2c1)c3nc4cc(ccc4[nH]3)N5CCN(C)CC5)N	3376	4
1367626	predicted	4.44253125	3.25378269311307	inhibitor	molregno	1367626	COc1cccc(NC(=O)N2CCN(CC2)c3ccc(Nc4cc(C)ccn4)nn3)c1	555	7
2076577	predicted	4.45190125361313	3.31099797872623	inhibitor	molregno	2076577	CN1CCN(CC1)c2ccc(NC(=O)C3=C(Nc4ccncc4N)C=CNC3=O)cc2	3376	5
2014209	predicted	4.44587195685885	3.29811146424183	inhibitor	molregno	2014209	CN1C(=O)N([C@@H]2CC[C@H](CC2)C(=O)N)c3c1cnc4ccc(nc34)c5cnn(CCO)c5	11051	3
2006606	predicted	4.47291808333535	3.0224278817719	inhibitor	molregno	2006606	Cn1cc(NC(=O)c2ccc3nc4C(=O)NCCCn4c3c2)nc1C(=O)NC5CCCC5	11200	2
2006700	predicted	4.5078981704096	3.0224278817719	inhibitor	molregno	2006700	Cn1cc(NC(=O)c2ccc3cc4C(=O)NCCCn4c3n2)nc1C(=O)NC5CCCC5	11200	2
2026938	predicted	4.35603867192686	2.77764921844756	inhibitor	molregno	2026938	ONC(=O)CCCCCCNC(=O)c1ccc(cc1)N(c2ncccn2)c3ncccn3	10893	2
2022346	predicted	3	5.38176369000996	enhancer	molregno	2022346	CC(C)(N)Cn1cc(cn1)c2onc(n2)C3(CCC3)c4ccc(nc4)c5cnc(N)nc5	11021	2
2022339	predicted	3.16121649315656	5.13137196275228	enhancer	molregno	2022339	CN(C)CCn1cc(cn1)c2onc(n2)C3(CCC3)c4ccc(nc4)c5cnc(N)nc5	11021	2
552624	predicted	4.57965647598265	3.4551750094093	inhibitor	molregno	552624	Cl.CCN1CC[C@@H]2[C@H](C1)c3ccc(C)cc3[C@H]2c4ccc(C=O)cc4	472	2
547754	predicted	3.7485	5.11533172585241	enhancer	molregno	547754	Cl.O=C1C(CC2CCN(Cc3ccccc3)CC2)Cc4ccccc14	126	2
202571	predicted	3.00228787452803	4.99146176607139	enhancer	molregno	202571	CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1\C=C\c3ccccc3	1332	12
293125	predicted	3.19945913520871	5.50019554007722	enhancer	molregno	293125	COc1ccc(cc1)[C@@H]2CC3c4ccccc4C2C[C@@]35CCNC5	1641	2
293274	predicted	3.19945913520871	5.50019554007722	enhancer	molregno	293274	COc1ccc(cc1)[C@@H]2CC3c4ccccc4C2C[C@]35CCNC5	1641	2
202002	predicted	4.4455	2.83923502178413	inhibitor	molregno	202002	O=C1CCc2ccccc2C13CCN(CCc4ccccc4)CC3	1358	6
208627	predicted	3.7485	5.09566810427949	enhancer	molregno	208627	O=C1C(CC2CCN(Cc3ccccc3)CC2)Cc4ccccc14	126	2
299485	predicted	4.456	3.20873831967916	inhibitor	molregno	299485	O=C1C(CN2CCC(Cc3ccccc3)CC2)Cc4ccccc14	2337	4
851189	actual	3	8.99995656838041	enhancer	molregno	851189	CN(CC(O)COc1ccc2ccccc2c1)Cc3ccc(C)cc3.OC(=O)C(=O)O	5817	11
545835	predicted	4.28517168352372	3.14059868806334	inhibitor	molregno	545835	Cl.C=C(CN1CCCCC1)C(=O)c2ccc(OCc3ccccc3)cc2	1109	3
714097	predicted	3.08899187268755	5.67159848487661	enhancer	molregno	714097	OC(=O)CCNC1CC[C@@]2(C1)Cc3ccccc3Cc4ccccc24	4612	6
714098	predicted	3.08899187268755	5.67159848487661	enhancer	molregno	714098	OC(=O)CCNC1CC[C@]2(C1)Cc3ccccc3Cc4ccccc24	4612	6
556982	predicted	4.31012521212145	3.02946119305034	inhibitor	molregno	556982	CC1=C(Oc2ccccc2S1)c3ccc(OCCCN4CCCC4)cc3	3858	3
153670	predicted	3.09477822250531	5.17271202344485	enhancer	molregno	153670	Cc1cc(CCCOc2c(C)cc(cc2C)c3cccc(CO)c3)on1	1328	2
1829059	predicted	4.59950359686197	2.49912616311007	inhibitor	molregno	1829059	CC(C)c1cc(Cn2cc(C)c3cc(OCC(=O)O)cc(C)c23)ccc1O	10005	3
1829057	predicted	4.59950359686197	2.26280720565951	inhibitor	molregno	1829057	CC(C)c1cc(Cn2c(C)cc3cc(OCC(=O)O)cc(C)c23)ccc1O	10005	3
1829061	predicted	4.59950359686197	2.49912616311007	inhibitor	molregno	1829061	Cc1cn(Cc2ccc(O)c(c2)C(C)(C)C)c3ccc(OCC(=O)O)cc13	10005	3
787027	actual	3	4.98262590393058	enhancer	molregno	787027	CC1Cc2ccccc2N1C(=O)COC(=O)COc3c(C)cc(C)cc3C	6640	4
755030	actual	3	6.50965047954658	enhancer	molregno	755030	Cc1cc(C)c(OCC(=O)OCC(=O)N2CCc3ccccc3C2)c(C)c1	6546	2
1335817	predicted	4.64375511300481	3.71511962757763	inhibitor	molregno	1335817	Cn1c(Cc2cccc(c2)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc4ccccc14	8492	2
52005	predicted	3.01763579870289	5.11648735701858	enhancer	molregno	52005	COc1ccccc1c2ccc(C[C@H](NC(=O)C3CCCCO3)C(=O)O)cc2	365	3
554333	predicted	3.10410694610513	5.22313272598983	enhancer	molregno	554333	CCCn1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)c3ccc(OC)cc13	3800	2
985028	actual	5.621	2.00043451177402	inhibitor	molregno	985028	CC[C@@H](C)[C@H](NC(=O)CC1=C(C)c2cc3c(C)coc3c(C)c2OC1=O)C(=O)O	6682	1
508103	predicted	3.0853646631799	5.31116756049734	enhancer	molregno	508103	CN(C)C12CCNC(C(C1)c3ccc(Br)cc3)C(C2)c4ccc(Br)cc4	2788	4
2014333	predicted	3.03066755950444	5.03494058246604	enhancer	molregno	2014333	COc1cc(CC(=O)NCc2ccc(nc2N3CCC(C)CC3)C(F)(F)F)cc(Br)c1N	11290	2
2094773	predicted	3	5.72247080469375	enhancer	molregno	2094773	Cl.CN(C\C=C\c1ccc(Br)cc1)Cc2ccc3CCCCCc3c2	11687	2
2045907	predicted	3.06416966316389	5.32401104348035	enhancer	molregno	2045907	CC(=C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc4ccsc4	11334	2
327693	predicted	3	5.24444725855235	enhancer	molregno	327693	Clc1ccc(CN2CCC(CC2)NC(=O)c3cc(Cl)cnc3NC4CCC4)cc1	2534	2
2094774	predicted	3	5.19579726345562	enhancer	molregno	2094774	Cl.CN(C\C=C\c1ccc(Cl)cc1)Cc2ccc3CCCCCc3c2	11687	2
171939	predicted	3.00575016740708	5.38702370045858	enhancer	molregno	171939	CN1C2CCC1[C@@H](CCc3ccccc3)[C@H](C2)c4ccc(Cl)cc4	875	2
1677503	predicted	3.17953336615155	5.46387524451934	enhancer	molregno	1677503	Cc1ccccc1N2CCN(CC2)C(=O)N(CC3CC3)c4ccc(Cl)cc4	9537	2
1735651	predicted	3.06996017414851	4.99651985946267	enhancer	molregno	1735651	CCCc1c([nH]c2ccc(Cl)cc12)C(=O)NCCc3ccc(cc3)N(C)C	9620	2
1760198	predicted	3.56125	5.00321978455918	enhancer	molregno	1760198	Clc1ccc(cc1)N2CCN(CCCCCc3oc4ccccc4n3)CC2	8550	6
148792	predicted	3.02614393726402	5.01655678093888	enhancer	molregno	148792	Clc1ccc(OCc2nc3ccccc3n2CCCC4CCCNC4)cc1	286	2
914518	actual	6.4	2.00043451177402	inhibitor	molregno	914518	CN(CCCNC(=O)C1CCC(=O)N1Cc2ccccc2Cl)c3ccccc3	6243	7
618054	predicted	3.09941864328057	5.5858897883491	enhancer	molregno	618054	Clc1ccc(NC(=O)N2CCCC(CCC(=O)NC3=NNNN3)(C2)c4ccccc4)cc1	4304	5
2006404	predicted	3.09167094737698	5.14237334788847	enhancer	molregno	2006404	COc1ccc2CCC(C(Cc3cccc(Cl)c3)c2c1)N4CCCC4	11231	2
1385610	predicted	3	5.53588854304825	enhancer	molregno	1385610	Cl.CO[C@@H]1CC2C[C@@H](CC1N2C)OC(c3ccccc3)c4ccc(Cl)cc4	80	2
549118	predicted	3	5.53588854304825	enhancer	molregno	549118	Cl.CO[C@H]1CC2C[C@@H](CC1N2C)OC(c3ccccc3)c4ccc(Cl)cc4	80	2
280560	predicted	4.24975	5.42363242869678	enhancer	molregno	280560	CO[C@H]1CC2C[C@@H](CC1N2C)OC(c3ccccc3)c4ccc(Cl)cc4	80	3
281153	predicted	4.24975	5.42363242869678	enhancer	molregno	281153	CO[C@@H]1CC2C[C@H](CC1N2C)OC(c3ccccc3)c4ccc(Cl)cc4	80	3
177495	predicted	4.33502212941247	3.5621373936213	inhibitor	molregno	177495	COC(=O)C1CN(CCCc2ccccc2)CC[C@@H]1c3ccc(Cl)cc3	149	4
2037233	predicted	3.08384442806279	5.46863806778263	enhancer	molregno	2037233	CNc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4CCOc4c2Cl)cc1	3561	2
1369310	predicted	3.68825	5.38337854315452	enhancer	molregno	1369310	Fc1ccc(cc1)C2CCCN(CCN3CCCC3)c4cc(F)ccc24	8663	2
736523	actual	3	5.30756086282294	enhancer	molregno	736523	CN(C)CCCNCc1cn(nc1c2ccccc2C)c3ccc(F)cc3F	5545	11
2056230	predicted	3.19942234984403	5.18887020107937	enhancer	molregno	2056230	CN1CCN(CCCNc2ncc3C=C(Oc4ccc(F)cc4F)C(=O)N(C)c3n2)CC1	11374	14
1411191	predicted	4.49085602492205	4.00939989614558	inhibitor	molregno	1411191	CN1CCN(CC1)C(C(=O)Nc2c(C)cccc2C)c3ccccc3OC(F)(F)F	6789	2
2042963	predicted	4.28735978429426	2.89769401708732	inhibitor	molregno	2042963	C[C@@H]1CN(Cc2c[nH]nc2c3cc(c[nH]3)C(=O)NCCO)CCN1c4ccc(cn4)C(F)(F)F	11307	2
628782	predicted	3.00228787452803	5.9790142049741	enhancer	molregno	628782	CC(C)N1CCCC(C1)c2nc3ccccc3n2Cc4ccc(F)cc4	4357	3
1757196	predicted	3	5.17896667270079	enhancer	molregno	1757196	CCN(CC)c1ccc(cc1F)C(=O)NCCn2c(C)cc3ccccc23	9812	2
438498	predicted	3.05236063795964	4.99829843688	enhancer	molregno	438498	CNCc1cc(ccc1Oc2cccc(F)c2)C(=O)N3CCN(CC3)C4CC4	3188	3
1170907	predicted	3.26127778397039	5.13853981856877	enhancer	molregno	1170907	COC(=O)CN1CCN(CC1C)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O	7593	2
2026750	predicted	3.13209863186419	5.13252731249127	enhancer	molregno	2026750	COc1ccc(cc1CO)c2ccc3c(nc(NCCF)nc3n2)N4CCOC[C@@H]4C	11147	2
554845	predicted	3.044763232474	5.10844686332701	enhancer	molregno	554845	COc1ccc(CCN2C(=O)N(Cc3ccc(F)cc3)C(=O)N=C2NCCNC(=N)N)cc1	3823	2
1060284	predicted	3.14229184114425	5.42704619527973	enhancer	molregno	1060284	CC(N1CCC2(CC1)OC(CCF)c3ccccc23)c4ccccc4	1671	2
153478	predicted	3.19060714285714	5.24461500287225	enhancer	molregno	153478	CSc1ccc(CCCCNCCOc2cc(F)cc3C(=O)CCOc23)cc1	1068	6
1032869	actual	3	8.99995656838041	enhancer	molregno	1032869	Cc1[nH]c2ccccc2c1CN3CCC(Cc4ccccc4)CC3.OC(=O)C(=O)O	5511	21
595112	predicted	3.21118197418759	5.05510653934942	enhancer	molregno	595112	CC(C)CN1CCc2c([nH]c3ccccc23)C1c4ccc(C)cc4	4181	3
146983	predicted	3.37357583071701	6.65599555263308	enhancer	molregno	146983	C[C@H]1CCCCN1CCc2c([nH]c3ccccc23)c4ccccc4	1640	4
147019	predicted	3.37357583071701	6.65599555263308	enhancer	molregno	147019	C[C@@H]1CCCCN1CCc2c([nH]c3ccccc23)c4ccccc4	1640	4
250920	predicted	4.73933045742363	2.80776754970991	inhibitor	molregno	250920	C=CC\N=C\N1CCC(CC1)C(c2ccccc2)c3ccccc3	1794	6
1960214	predicted	3.14567311598347	5.23546388416947	enhancer	molregno	1960214	C(CN1CCC(CC1)c2c[nH]c3ccccc23)Cc4ccccc4	1528	3
295013	predicted	3.75425016740708	5.40796646315769	enhancer	molregno	295013	CN(C)CC1CCCc2c1c3ccccc3n2Cc4ccccc4	1129	2
336663	predicted	3.17039993649403	5.46580842755648	enhancer	molregno	336663	CN1CCCCC(c2ccccc2)c3[nH]c4ccccc4c3CC1	2689	4
1149371	predicted	3.02875083703541	5.17508846461482	enhancer	molregno	1149371	C([C@@H]1CCCN2CCCC[C@H]12)n3c4ccccc4c5ccccc35	7501	3
1149370	predicted	3.00575016740708	5.02272608989217	enhancer	molregno	1149370	C([C@@H]1CCCN2CCCC[C@H]12)N3c4ccccc4Oc5ccccc35	7501	3
586000	predicted	4.32751476105807	3.04185659397535	inhibitor	molregno	586000	Oc1ccc(cc1CNC2C3CC4CC(CC2C4)C3)c5cccnc5	4144	2
729917	actual	6.542	2.00043451177402	inhibitor	molregno	729917	CN1CCCC1CCNc2ccc3C(=O)c4cc(C)c(C)cc4Oc3c2	6750	10
424326	predicted	3.07784270725055	5.03360766950807	enhancer	molregno	424326	COc1ccc2[nH]cc(CCNC(=O)c3ccc(CC(C)C)cc3)c2c1	504	2
215773	predicted	4.37568945751137	2.80712075640614	inhibitor	molregno	215773	C1COc2cccc(N3CCN(CC3)C4Cc5ccccc5C4)c2OC1	96	8
1573792	predicted	4.5535	3.37424560419607	inhibitor	molregno	1573792	CN1C(=O)C=CC=C1C(=O)C2CCN(CC2)[C@@H]3Cc4ccccc4C[C@H]3O	9283	3
215660	predicted	4.40375	3.66579851997153	inhibitor	molregno	215660	COc1ccc(cc1OC2CCCC2)C3(Cc4ccncc4)CCNC3=O	1447	5
979825	actual	3	5.01737409606942	enhancer	molregno	979825	O=C(CCN1CCCO1)N2CCCC(C2)C(=O)c3cccc4ccccc34	4788	8
1369595	predicted	3	6.45648088721166	enhancer	molregno	1369595	CCOC(=O)C1=C(C)NC(=C(C#N)C1CC(C)C)SCC(=O)c2ccccc2	8667	2
808498	actual	3	5.52476288915489	enhancer	molregno	808498	Cc1ccc(NC(=O)C[S+]([O-])CC(=O)NCC2OCCc3ccccc23)c(C)c1	6468	2
1631695	predicted	3.29798871982441	5.09632400204991	enhancer	molregno	1631695	CCCCCc1ccc(cc1)C2=CC3=CN([C@H]4C[C@H](O)[C@@H](CO)O4)C(=O)N=C3S2	528	3
1229040	actual	3	5.30756086282294	enhancer	molregno	1229040	CCC(=O)N1C(CSC1c2ccc(OC)cc2)C(=O)NCc3ccc(OC)cc3	6060	2
806405	actual	3	5.36797678529459	enhancer	molregno	806405	COc1ccc(cc1)N2C(N3CCCC3C2=O)c4cc(OC)c(OC)cc4OC	6480	3
839517	actual	3	5.06963592814139	enhancer	molregno	839517	COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)Nc3ccc(OC)c(OC)c3	6237	2
874546	actual	3	5	enhancer	molregno	874546	Cc1ccc(cc1S(=O)(=O)N2CCOCC2)C(=O)OCC(=O)NCCc3ccccc3	5754	2
1012865	predicted	4.32312319136078	3.28867418829549	inhibitor	molregno	1012865	COc1ccc(OC)c(NC(=O)c2c3CCCCCc3sc2NC(=O)CCC(=O)O)c1	4715	14
821002	predicted	3.01592391168571	5.13905727467	enhancer	molregno	821002	CC[S+]([O-])c1ccccc1C(=O)OCC(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCC3	6610	5
919710	actual	3	5.21260809288144	enhancer	molregno	919710	CN(C1CCN(C)CC1)c2nc(nc3ccccc23)c4ccc(C)cc4	5682	13
1099616	actual	5.004	2.00043451177402	inhibitor	molregno	1099616	Cc1ccc(NC2CCCN(C2)C(=O)c3cn4cccc(C)c4n3)cc1C	5706	2
1098792	predicted	4.3325	3.20611667798052	inhibitor	molregno	1098792	Cc1ccc2nc(CN3CCN(CC3)C(=O)Nc4cccc(C)c4C)oc2c1	7380	4
1687417	actual	5.67	2.00043451177402	inhibitor	molregno	1687417	CCN(CC)c1ccc(\C=N\NC(=O)c2cccc(c2)N3CCCC3=O)cc1	4938	10
1822834	predicted	4.67360089646776	3.09898429026084	inhibitor	molregno	1822834	OC1(Cc2ccccc2)CCN(CCNC(=O)Nc3ccnc4sccc34)CC1	4415	2
1032052	actual	3	5.15806815492241	enhancer	molregno	1032052	CCn1c(SCc2ccccc2)nnc1c3ccc(cc3)S(=O)(=O)N4CCCCC4	5064	17
806230	actual	5.356	2.00043451177402	inhibitor	molregno	806230	COc1ccc(cc1)N2CC(CC2=O)NC(=O)N3CCN(CC3)c4ccccc4	5782	3
881729	actual	3	5.14017870316504	enhancer	molregno	881729	Nc1c(C(=O)OCC2CCCO2)c3nc4ccccc4nc3n1C5CCCCC5	5230	13
1956086	predicted	3.78378867192686	5.05109127650027	enhancer	molregno	1956086	OC[C@H]1C[C@@H](Nc2cc(NC3CCC3)ncc2c4nc5ccccc5s4)[C@H](O)[C@@H]1O	8483	2
13084	predicted	3.17310978429427	5.01224910339698	enhancer	molregno	13084	N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)NC2CCc3ccccc23	146	2
2016755	predicted	3	4.99815718771285	enhancer	molregno	2016755	O=C(N1CCOCC1)c2nn(C3CN4CCC3CC4)c5c2CS(=O)(=O)c6ccccc56	10947	9
835947	actual	3	5.03476210625921	enhancer	molregno	835947	CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc3cc(OC)ccc3OC	5180	6
519466	predicted	4.45982869805434	3.84234258464507	inhibitor	molregno	519466	C(Cc1csc2ccccc12)N3CCCC(C3)c4ccnc(NC5CC5)n4	3758	2
901405	predicted	3.08303323896804	5.1587847510586	enhancer	molregno	901405	CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)cc1	6216	2
353079	predicted	3.45534406961479	5.44013432311429	enhancer	molregno	353079	CC(C)NC(=O)Nc1ccc(cc1)c2c(N)nc(N)nc2COCc3ccccc3	2690	3
616457	predicted	3.9865	5.54157694910475	enhancer	molregno	616457	Cn1c(nc2ccccc12)C(=O)[C@H](CCCNC(=N)N)NC(=O)OCc3ccccc3	4264	5
1982418	predicted	4.37917470617885	4.15956248749976	inhibitor	molregno	1982418	NC1CCN(CC1)c2cc(C(=O)N)c3[nH]c4cc(ccc4c3n2)C(=O)N5CCOCC5	11025	2
525324	predicted	3.10077417709399	5.28461561573603	enhancer	molregno	525324	CC(C)Nc1nc(NCCc2c[nH]cn2)nc(NCc3cccc4ccccc34)n1	3933	2
73675	predicted	4.841	3.46727396931186	inhibitor	molregno	73675	NC(=N)c1ccc2[nH]c(CCCCCCc3nc4cc(ccc4[nH]3)C(=N)N)nc2c1	144	3
1733841	predicted	4.80930648116177	3.07142991433665	inhibitor	molregno	1733841	CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@@H]4CC[C@@H](Cc5nnn[nH]5)CC4	9622	2
1140219	predicted	3.21939839997677	5.50019554007722	enhancer	molregno	1140219	COc1cc(OC)c(\C=C(\C(=O)C)/c2cc(OC)c(OC)c(OC)c2)c(OC)c1	7444	2
1140220	predicted	3.08408013320171	6.55686066372757	enhancer	molregno	1140220	COc1cc(\C=C(\C(=O)C)/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	7444	3
237853	predicted	3.03091226735857	6.05913555327613	enhancer	molregno	237853	COC(=O)c1cc2C(=O)CC3[C@](C)(CCC[C@]3(C)c2cc1C(=O)OC)C(=O)OC	1283	2
781519	predicted	3.02300066962833	5.12535524623738	enhancer	molregno	781519	CC(NCC(=O)Nc1cc(ccc1C)S(=O)(=O)N2CCCCC2)c3ccc(Cl)c(Cl)c3	6626	7
2000069	predicted	3.81815760474376	5.34198371817616	enhancer	molregno	2000069	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3nc(ncc3Cl)N4CC[C@H](F)C4)cc1	11031	2
1523971	predicted	3.01763579870289	5.29405359819722	enhancer	molregno	1523971	CC1(C)C[C@H](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(=N)N	9138	3
1519921	predicted	3.03085571517285	5.41784400124937	enhancer	molregno	1519921	NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCO)c4ccc(Cl)cc4	9095	6
1523949	predicted	3	5.15758870135001	enhancer	molregno	1523949	C[C@@]1(CO)C[C@H](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(=N)N	9138	3
2031223	predicted	4.30575	3.10584651722191	inhibitor	molregno	2031223	Cn1cc(CCN2C[C@@H](C[C@H](N)C2c3cc(F)ccc3F)N4Cc5cn[nH]c5C4)cn1	11077	2
1232904	predicted	3	6.22057828251673	enhancer	molregno	1232904	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2cccc(c2)C(F)(F)F)C3=C1CCC3	6632	3
2027842	predicted	4.3647067552622	2.786049002996	inhibitor	molregno	2027842	CC(C(=O)NCc1ccc(nc1N2CCCC2)C(F)(F)F)c3ccc(CNS(=O)(=O)C)cc3	11104	2
2027667	predicted	5.12753351085047	2.71863696031268	inhibitor	molregno	2027667	N[C@H]1C[C@H](CN(CC(=O)N2CC[C@@H](F)C2)C1c3cc(F)ccc3F)N4Cc5cn[nH]c5C4	11077	2
870300	predicted	5.12470237670196	3.10734195092762	inhibitor	molregno	870300	Fc1ccc(cc1)N2CCN(CC(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4)CC2	6407	5
1277717	predicted	3.17340201791003	5.23804239741128	enhancer	molregno	1277717	Fc1ccccc1Nc2nc3cnc(NC4CCCCC4)nc3n2C5CCCC5	8035	5
1537292	predicted	3.18084938465515	4.99084014487226	enhancer	molregno	1537292	OC[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H](O1)n3cnc4c(NC5CCCC5)ncnc34	9163	2
325840	predicted	3	5.41975373974054	enhancer	molregno	325840	CCOCN1OC(=O)C(=C1c2ccnc(NCCN3CCNCC3)n2)c4ccc(F)cc4	2524	2
1785305	predicted	3	5.23037314505375	enhancer	molregno	1785305	Cc1cc2N(Cc3ccc(cc3)C(C)(C)C)C4=NCCN4c2cc1C	6802	5
2078186	predicted	4.3705	3.56874887855667	inhibitor	molregno	2078186	Cc1[nH]c(cc1C(=O)N)c2ccccc2NC3C4CC5CC(CC3C5)C4	11500	3
586360	predicted	4.78452012210137	2.90884786410443	inhibitor	molregno	586360	CC(=O)N1CCc2cc(NC3CCN(Cc4ccccc4)CC3)ccc12	4121	3
2029764	predicted	4.7544944376652	3.12348903053019	inhibitor	molregno	2029764	C[C@@H]1CN(CC(=O)N2CCc3ccc(Cc4ccccc4)cc23)CCN1	11248	3
132028	predicted	4.3613646631799	3.51039808091315	inhibitor	molregno	132028	CN1CCN(CC2CC3N(O2)c4ccccc4Cc5ccccc35)CC1	673	3
819204	predicted	4.30410835205105	2.72127187916628	inhibitor	molregno	819204	CCn1c(C)c(C)c2cc(ccc12)C(=O)NCc3ccc(cc3)N(C)C	6211	9
811974	actual	3	5.05217801166507	enhancer	molregno	811974	Cl.CCN(CC)CC(O)Cn1c(C)c(c2ccccc2)c3cc(ccc13)[N+](=O)[O-]	5852	15
2002256	predicted	3.07285628117212	5.31108602308195	enhancer	molregno	2002256	CC(=O)c1ccc(nc1)N2CCC(CC2)Oc3ncccc3C4CCOCC4	10912	2
751133	actual	4.919	2.00043451177402	inhibitor	molregno	751133	CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)N3CCN(CC3)c4ccccc4	6133	11
991240	actual	5.339	2.00043451177402	inhibitor	molregno	991240	COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C)c3ccc4OCOc4c3	4944	4
2026966	predicted	4.38989418066665	2.39880111151086	inhibitor	molregno	2026966	CC(=O)N(c1ccccc1)c2ccc(cc2)C(=O)NCCCCCCC(=O)NO	10893	2
1097623	predicted	4.3156875	3.551927536425	inhibitor	molregno	1097623	COc1cccc(c1)C(=O)NCC(N2CCN(C)CC2)c3ccc4OCOc4c3	4944	3
1412101	predicted	4.9165	3.21797010985746	inhibitor	molregno	1412101	COc1ccc(cc1)C(=O)NCC(N2CCN(C)CC2)c3ccc4OCOc4c3	4944	2
351313	predicted	4.79119756908352	4.20538141270467	inhibitor	molregno	351313	OC(=O)c1c2CCCCc2ccc1NS(=O)(=O)c3ccccc3NCC4CCNC4	2711	3
2053353	predicted	4.4482253604101	2.32710910662329	inhibitor	molregno	2053353	OC(=O)[C@@H]1CC[C@@H](CC1)Oc2ccc(cc2)C(=O)Nc3nnc(COC4CCCC4)s3	11372	2
1328094	predicted	3.05457416282398	5.15897002813551	enhancer	molregno	1328094	Cl.CN(CCCN=C=S)CCCN1c2ccccc2CCc3ccccc13	8308	4
1521693	predicted	3.00722177268104	5.05108150337257	enhancer	molregno	1521693	COc1cccc(CN(CCN(C)C)C(=O)Nc2ccc(cc2)c3cn[nH]c3)c1	9134	13
282204	predicted	3.09948500216801	5.02881496739148	enhancer	molregno	282204	COc1ccc(cc1)c2cn(C3CCN(C3)C(=O)OC(C)(C)C)c4ncnc(N)c24	870	2
1030670	actual	5.328	2.00043451177402	inhibitor	molregno	1030670	CCN(CCNC(=O)C1CCN(CC1)S(=O)(=O)c2cccc3nsnc23)c4ccccc4	6058	10
332566	predicted	3.09358175376497	5.23519918473968	enhancer	molregno	332566	CC(C)NC(=O)CNc1ncnc2c1c(cn2[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c4ccccc4	2567	4
1008714	predicted	3.00829041684734	5.32120484902493	enhancer	molregno	1008714	CCCCCC(=O)Nc1cccc(c1)C2=NOC3(C[C@@H](N(C3)C(=O)CC#N)C(=O)N)C2	4752	8
219890	predicted	3.70175	6.09597141591072	enhancer	molregno	219890	CN(C1CCN(CC1)C(=O)c2cc3cc(NS(=O)(=O)C)ccc3[nH]2)c4ncccc4CO	1106	2
476902	predicted	4.7328019088059	4.19992044776058	inhibitor	molregno	476902	NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c2c[nH]c(n2)c3ccccc3	3420	12
555181	predicted	3.32455511226117	5.24044308267839	enhancer	molregno	555181	CNC(=O)N1CCC2=C(C1)S(=O)(=O)N=C(N2)C3=C(O)c4ccccc4N(CCC(C)C)C3=O	3857	3
2031416	predicted	3	5.517454894233	enhancer	molregno	2031416	COc1ccc(cc1S(=O)(=O)N2CCOCC2)c3cc4N=CN(C)C(=O)c4c(NC(C)C)n3	10922	2
1086560	predicted	3.08875511817853	5.29154539600892	enhancer	molregno	1086560	COc1cccc(CN(CC2CCCO2)S(=O)(=O)c3ccc(c(OC)c3)n4cnnn4)c1OC	7396	4
1836104	predicted	3.08793052121265	5.88360778739479	enhancer	molregno	1836104	NC1=Nc2[nH]cc(CCCCCCc3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)c2C(=O)N1	10040	6
588912	predicted	3.01716476543634	5.22187265008155	enhancer	molregno	588912	[Cl-].C[N+](C)(C)c1nc(nc(n1)N2CCOCC2)N(c3ccccc3)c4ccccc4	4153	9
2032927	predicted	4.49316808333535	3.58000570736605	inhibitor	molregno	2032927	CCN1C(=C(C(=O)N)C(=O)c2cnc(Nc3ccc(OC4CCN(C)CC4)cc3)nc12)N	11115	2
77509	predicted	4.40875	2.60419465458238	inhibitor	molregno	77509	C[C@H]1CN(C\C=C\c2ccccc2)CC[C@@]1(C)c3cccc(O)c3	738	4
248022	predicted	4.40875	2.75196413901076	inhibitor	molregno	248022	C[C@@H]1CN(C\C=C\c2ccccc2)CC[C@]1(C)c3cccc(O)c3	738	4
94837	predicted	4.40875	2.79043403066731	inhibitor	molregno	94837	C[C@H]1CN(C\C=C/c2ccccc2)CC[C@@]1(C)c3cccc(O)c3	738	4
299503	predicted	3.10951472535885	4.99301936798642	enhancer	molregno	299503	C(C1CCc2ccccc2O1)N3CCC(Cc4ccccc4)CC3	2334	4
358963	predicted	3.01322684902717	5.35589397022565	enhancer	molregno	358963	COc1ccc2nc(\C=C\[C@@H]3CCC[C@@H]4CCCC[C@@H]34)ccc2c1	2736	2
363572	predicted	3	5.56339946338711	enhancer	molregno	363572	COc1ccc(CCCC(=O)N2CCSC2c3ccc(C)c(C)c3)cc1	2780	2
849913	actual	3	5.01737409606942	enhancer	molregno	849913	COc1ccccc1OC(C)C(=O)N2CCC(Cc3ccccc3)CC2	6783	9
1841316	predicted	4.61040903606411	2.08711361288506	inhibitor	molregno	1841316	CC[C@@]12C[C@@](C)(O)[C@@](O)(C[C@H]1CCc3cc(O)ccc23)c4ccncc4	10069	2
1841315	predicted	4.61040903606411	2.08711361288506	inhibitor	molregno	1841315	CC[C@@]12C[C@@](C)(O)[C@@](O)(C[C@H]1CCc3cc(O)ccc23)c4cccnc4	10069	2
178389	predicted	3.17250593696174	5.0673251117931	enhancer	molregno	178389	CCCc1nc(c2ccccc2)c(C(=O)OCC)c(CC)c1C(=O)SCC	175	3
178741	predicted	3.38166887652034	5.0673251117931	enhancer	molregno	178741	CCCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)nc1c2ccccc2	175	3
179268	predicted	3.42506043284992	5.0673251117931	enhancer	molregno	179268	CCCSC(=O)c1c(CC)nc(c2ccccc2)c(C(=O)OCC)c1CC	175	2
306976	predicted	4.68488784482544	3.0931047392131	inhibitor	molregno	306976	C\C(=C/C=C(\C#N)/C(=C(C(=O)O)C(=O)O)C)\C=C\C1=C(C)CCCC1(C)C	2399	2
995851	actual	3	5	enhancer	molregno	995851	CCC1=CC(=O)Oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12	6615	3
183840	predicted	4.48098793506852	3.297925385998	inhibitor	molregno	183840	COc1cc2C(O)C3N(C)CCc4c(OC)c(OC)c(OC)c(c34)c2cc1OC	1221	2
344744	predicted	3.12984226304336	5.03252589686575	enhancer	molregno	344744	COc1ccc(CC2N(CCc3c(OC)c(OC)c(OC)cc23)C=O)cc1OC	2652	2
1444695	predicted	3	5.32438150798372	enhancer	molregno	1444695	CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc3ccc(cc3)c4ccsc4	8842	2
237966	predicted	3.03960309257043	5.03993440255073	enhancer	molregno	237966	Clc1ccc(CN(CCNC(=S)NCCCN2CCCC2)c3ccc(Br)cn3)cc1Cl	1524	4
88292	predicted	3.01683732173718	5.19543743974972	enhancer	molregno	88292	Clc1ccc(Cl)c(c1)C2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2	1267	5
298982	predicted	3	5.04249943654523	enhancer	molregno	298982	CCCC(CCC)N1CC2CCN(c3ccc(Cl)cc3Cl)c4nc(C)nc1c24	2339	2
353402	predicted	3	5.35103292114267	enhancer	molregno	353402	CCCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc3oc(C)cc3	2709	2
2000047	predicted	3.67232599248091	5.11702060904554	enhancer	molregno	2000047	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3nc(ncc3Cl)N4CC(C)C4)cc1	11031	2
1995295	predicted	3.67232599248091	5.11702060904554	enhancer	molregno	1995295	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3nc(ncc3Cl)N4CCCC4)cc1	11031	2
1216353	predicted	3.00326839218291	6.37077980645215	enhancer	molregno	1216353	CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2ccc(F)c(F)c2)C3=C1CCC3	6542	4
1250720	predicted	3.04360602492206	5.68008550220845	enhancer	molregno	1250720	COc1cc(cc2c1nc(C(F)F)n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)N(C)C	7924	3
426833	predicted	3.13992034829702	5.42620231986324	enhancer	molregno	426833	CC1CN(CC(C)N1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ncccc3C(F)(F)F	3315	2
426837	predicted	3.13992034829702	5.20941708903516	enhancer	molregno	426837	CC(C)(C)c1ccc(cc1)S(=O)(=O)N2CCN(CC2(C)C)c3ncccc3C(F)(F)F	3315	2
426925	predicted	3.13992034829702	5.42620231986324	enhancer	molregno	426925	CCC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C)C)c3ncccc3C(F)(F)F	3315	2
2031222	predicted	5.0215	3.21336080274025	inhibitor	molregno	2031222	N[C@H]1C[C@H](CN(CCN2CCC(F)(F)C2)C1c3cc(F)ccc3F)N4Cc5cn[nH]c5C4	11077	2
1161578	predicted	3.73478180812122	5.30824059827043	enhancer	molregno	1161578	COc1cccc(NCCC2(CCOC(C)(C)C2)c3cccc(F)c3)c1	7557	2
1161577	predicted	3.17547101023781	5.30824059827043	enhancer	molregno	1161577	COc1cccc(NCCC2(CCOC(C)(C)C2)c3ccc(F)cc3)c1	7557	2
1608179	predicted	5.03118257125153	4.9043329988925	both	molregno	1608179	[Br-].[Br-].C(CCCC[n+]1ccc2ccccc2c1)CCC[n+]3ccccc3	1401	3
1608184	predicted	5.03118257125153	4.9043329988925	inhibitor	molregno	1608184	[Br-].[Br-].C(CCCC[n+]1cccc2ccccc12)CCC[n+]3ccccc3	1401	3
1158223	predicted	6.1963094734352	2.41375924443205	inhibitor	molregno	1158223	CC(C)\N=C\N1CCC(CC1)C(c2ccccc2)c3ccccc3.OC(=O)\C=C\C(=O)O	1794	6
1149385	predicted	3.82575293755158	5.22127546445254	enhancer	molregno	1149385	C([C@@H]1CCCN2CCCC[C@H]12)N(c3ccccc3)c4ccccc4	7501	3
1603276	predicted	3.01876366992215	5.23928154551072	enhancer	molregno	1603276	CC(C)(C)OC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1	9391	2
1036407	actual	3	5.28806501849961	enhancer	molregno	1036407	Cl.CC(=O)c1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1	4940	3
823016	predicted	4.40058102260096	3.07539594274874	inhibitor	molregno	823016	COc1ccccc1OCC(=O)N2CCCC(C2)Nc3ccc(C)c(C)c3	6840	6
1992597	predicted	4.32196084421972	3.86430807177617	inhibitor	molregno	1992597	CCOc1ccc(cc1)N2CC(C2)Oc3ccc(CC(C)NC(=O)C)cc3	11073	2
1069270	predicted	3	5.14006648965821	enhancer	molregno	1069270	O=C(OC1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)C1)[C@@H]34)c5ccccc5	1768	2
943163	actual	3	5.01737409606942	enhancer	molregno	943163	COc1cc(cc(OC)c1OC)C(=O)N2CCN(CC2)c3cccc(C)c3C	5021	18
102628	predicted	3.00575016740708	5.31959368515951	enhancer	molregno	102628	COc1ccc(cc1OC2CCCC2)C3(CCN(CC3)C4(CC4)C(=O)O)C#N	2262	5
1006719	actual	3	5.17609125905568	enhancer	molregno	1006719	CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c3ccccc3C	6282	6
1817617	predicted	4.40421017414851	2.16775622737876	inhibitor	molregno	1817617	CCCCN(CCCC(=O)O)C(=O)C1(C)CCN1C(=O)c2csc3ccccc23	9982	2
1966048	predicted	4.42363425650924	3.54799694768656	inhibitor	molregno	1966048	C[C@@H](C(=O)O)[C@@]1(S)CC\C(=C\CC(=O)\C=C\C=C/c2csc(n2)[C@@H](C)NC(=O)C1)\C	10853	6
832093	predicted	4.55232559217947	3.53696428089494	inhibitor	molregno	832093	CO[C@H]1[C@H](O)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@H]2[C@@H]1C(=O)O	5726	3
937824	predicted	4.52273098358462	3.61452755406094	inhibitor	molregno	937824	CO[C@H]1[C@@H](O)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@@H]3C[C@H]2[C@@H]1C(=O)O	5726	4
1332724	predicted	4.40146245607028	2.56251482191662	inhibitor	molregno	1332724	C[C@H](\C=C(/C)\C=C\C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)c1ccc(cc1)N(C)C	8482	2
1056067	predicted	3.07881318436538	5.22257852316757	enhancer	molregno	1056067	COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(NC(=O)C(C)(C)C)c1	7119	2
2013349	predicted	4.70797718523608	3.96247276067313	inhibitor	molregno	2013349	CC(CCc1ccc(cc1)C2CN(C2)c3ncc(cn3)C4CC4)NC(=O)C	11061	2
1137873	predicted	3.06118837845657	5.20055291836527	enhancer	molregno	1137873	Cc1c2CCNCCNc3cc(ccc3C(=O)N)n2c4CC(C)(C)CC(=O)c14	7438	2
856480	actual	3	8.99995656838041	enhancer	molregno	856480	COCCN=C(S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc3cccnc3	5807	2
888291	predicted	4.59759601491104	3.39646030237105	inhibitor	molregno	888291	Cc1ccc(C)c(c1)S(=O)(=O)N2CCN(CC(=O)NC(=O)NCc3ccccc3)CC2	6121	6
778680	predicted	3.08178969008257	4.98868859477583	enhancer	molregno	778680	CN(C)CCCN1C(=O)N=C(SCC(=O)Nc2ccc3OCOc3c2)C4=C1CCCC4	6542	4
939604	actual	3	8.99995656838041	enhancer	molregno	939604	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2ccc3OCOc3c2)C4=C1CCC4	6632	3
1086281	actual	6.155	2.00043451177402	inhibitor	molregno	1086281	Oc1ccc(cc1)N2CCN(CC(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCC4)CC2	6407	7
1605945	predicted	4.39765110864715	3.5248211520788	inhibitor	molregno	1605945	OC(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)n3cnc(c3)S(=O)(=O)C4CCC4)nc1	9410	2
1821854	predicted	5.14725	5.05142275779927	both	molregno	1821854	CN(c1c(C)nn(C)c1C)S(=O)(=O)c2ccc(cc2)c3ccnc(c3)N4CCNCC4	8051	4
926065	predicted	3.19891615940672	5.08623348219859	enhancer	molregno	926065	CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCC4)n3C)cs2)cc1	6800	8
909120	actual	3	5.05217801166507	enhancer	molregno	909120	CN1C(=O)N(C)c2nc(CN3CCC(CC3)C(=O)N)n(CCc4ccccc4)c2C1=O	1582	8
413894	predicted	3.43761699194507	5.27165702594303	enhancer	molregno	413894	CC1(C)NC(C)(C)c2cc(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)ccc12	3125	5
576781	predicted	3.04472041522338	5.04087786814023	enhancer	molregno	576781	CCCNCc1nccn1Nc2nc(C)nc3c2c(C)nn3c4ccc(OC)cc4C	4087	2
1365585	predicted	3.05290739610867	5.10532207347264	enhancer	drug	CNIDIMOSIDE B	COc1cc2OC(=CC(=O)c2c(O)c1C\C=C(\C)/CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C	8628	2
447836	predicted	3	5.0800708474133	enhancer	molregno	447836	COc1ccc2C3=C(CCc2c1)[C@@H]4CC[C@H](O)[C@@]4(C)CC3(O)CC=C	3602	2
628809	predicted	4.28307940158744	2.61939241437749	inhibitor	molregno	628809	Clc1ccc(CN2CCC[C@@H]2C(=O)NC3C4CC5CC(CC3C5)C4)cc1	4355	3
818448	predicted	3.07543446487765	5.07178109565195	enhancer	molregno	818448	CCOc1ccc(NC(=O)NCCN2CCN(CC2)c3cc(Cl)ccc3C)cc1	6153	5
1015269	predicted	3.66297072483648	5.05647695870463	enhancer	molregno	1015269	CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2ccccc2Cl)C3=C1CCC3	6542	3
821973	actual	3	8.99995656838041	enhancer	molregno	821973	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2ccc(C)c(F)c2)C3=C1CCC3	6632	3
441190	predicted	3.46955489214713	5.26716472918358	enhancer	molregno	441190	CN(C1CCCN2C(=O)C(=C(N=C12)C(=O)NCc3ccc(F)cc3)O)S(=O)(=O)N4CCN(C)CC4	3207	2
441157	predicted	3.60360489214713	5.20328104979295	enhancer	molregno	441157	CN([C@H]1CCCN2C(=O)C(=C(N=C12)C(=O)NCc3ccc(F)cc3)O)S(=O)(=O)N4CCN(C)CC4	3207	4
441156	predicted	3.46955489214713	5.26716472918358	enhancer	molregno	441156	CN([C@@H]1CCCN2C(=O)C(=C(N=C12)C(=O)NCc3ccc(F)cc3)O)S(=O)(=O)N4CCN(C)CC4	3207	2
1101837	predicted	5.275	3.41856974087294	inhibitor	molregno	1101837	CC(C)c1ccc(NC2CCCN(C2)C(=O)CCc3ccccn3)cc1	6357	6
823651	predicted	4.36259817934616	2.96286822418842	inhibitor	molregno	823651	CC(C)c1ccc(CNc2ccc(cc2)N3CCN(CC3)C(=O)C)cc1	4819	33
787078	predicted	4.82461774653696	3.33058466671733	inhibitor	molregno	787078	CC(CCc1ccccc1)NC(=O)CN2CCN(CC2)c3ccccc3	5670	6
176923	predicted	3.25091115947642	5.0964120237559	enhancer	molregno	176923	CCCCOc1ccc(cc1)C(=O)NC(=N)NCCCCc2ccccc2	2004	4
182783	predicted	3.03830472495646	5.16747470549847	enhancer	molregno	182783	CCCCN1C(=O)C=C(C(=O)NC2CC3CCC(C2)N3C)c4ccccc14	656	6
1085861	actual	3	4.98262590393058	enhancer	molregno	1085861	CCN(CC)CCNC(=O)c1ccc(cc1)n2c(C)cc3C(=O)CCCc23	7416	4
1013039	actual	3	5.03476210625921	enhancer	molregno	1013039	Cl.COc1ccc(OC)c(NC(=O)CCN2CCN(Cc3ccccc3)CC2)c1	6516	4
585312	predicted	3.13367729601884	6.93459713700671	enhancer	molregno	585312	[I-].CC[N+](CC)(CCNC(=O)C1=C(O)c2ccccc2N(CC=C)C1=O)CC=C	4139	2
408537	predicted	3.498	5.05466876016355	enhancer	molregno	408537	COc1ccc(cc1)C2CNCc3cc(OCCCN4CCOCC4)ncc23	3083	3
800403	actual	3	5.36797678529459	enhancer	molregno	800403	CCCCCN1C(=N)N(CC(O)COc2ccccc2OC)c3ccccc13	5904	10
1031644	predicted	4.53703571428571	3.02147974111782	inhibitor	molregno	1031644	CC(CCc1ccccc1)N2CCN(CC2)S(=O)(=O)c3ccc(NC(=O)C)cc3	6170	14
814585	actual	5.552	2.00043451177402	inhibitor	molregno	814585	CCN(CCCNS(=O)(=O)c1ccc2N(CCc2c1)C(=O)C)c3cccc(C)c3	5531	17
224543	predicted	3.04572722681053	5.00888035780095	enhancer	molregno	224543	COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1c2ccccc2	392	437
1104709	predicted	4.37692798742554	3.50132557466507	inhibitor	molregno	1104709	COc1ccc(CN(C)CC(=O)Nc2ccc(cc2)N3CCOCC3)cc1OC	7388	2
751009	predicted	3.81964363905305	5.19329646982521	enhancer	molregno	751009	CCOC(=O)C1CCCN(C1)C2=C(NCCCN(C)c3ccccc3)C(=O)C2=O	6364	3
1108346	predicted	3.08937039622418	5.02830157841965	enhancer	molregno	1108346	CCCc1ccc(NC(C)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCOCC3)cc1	4961	6
587151	actual	3	5.01737409606942	enhancer	molregno	587151	CCN1C=C(C(=O)NCCC2=CCCCC2)C(=O)c3cc(ccc13)S(=O)(=O)N(C)C	4101	10
802766	actual	3	5.12240640009291	enhancer	molregno	802766	COc1ccccc1CCNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c3cccs3	6701	8
80168	predicted	4.28241026640342	3.42526536203695	inhibitor	molregno	80168	COc1ccc(cc1C(=O)N2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)S(=O)(=O)N	1049	5
675025	predicted	5.964	2.00043451177402	inhibitor	drug	THIETHYLPERAZINE MALATE	CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.OC(CC(=O)O)C(=O)O	6071	13
1086992	actual	3	5.10473535052001	enhancer	molregno	1086992	C=CCNC(=O)N1CCC(CC1)n2nccc2NC(=O)CCCc3ccccc3	7019	4
1273493	predicted	3.22516622565525	5.49153970721036	enhancer	molregno	1273493	CN(C)CCNC(=O)c1cnc(N)c2cc(sc12)c3ccc(cc3)S(=O)(=O)NC(C)(C)C	8022	5
253420	predicted	3.16312815077426	5.05965451316729	enhancer	molregno	253420	COc1cc2nc(nc(N)c2cc1OC)N(C)CCCCCN(C)C(=O)c3occc3	915	7
19551	predicted	3.19684797677964	5.16631837097072	enhancer	molregno	19551	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(CN=C(N)N)cc4	1210	5
1050038	predicted	4.30961902890189	2.8354760452209	inhibitor	molregno	1050038	CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(c2ccccc12)[N+](=O)[O-].OC=O	7334	2
823932	actual	3	5.75332766665861	enhancer	molregno	823932	CCN1CCN(CC1)c2ccc(cc2NC(=O)c3oc(cc3)[N+](=O)[O-])S(=O)(=O)N4CCCCC4	6394	13
2049868	predicted	4.30575	4.07875347026595	inhibitor	molregno	2049868	CC(C)(O)CN1C[C@@H]2[C@H](C1)[C@@H]2c3cc(nc(n3)N4CC5CC4C5)c6cnc(N)nc6	11327	2
1974032	predicted	3	5.20374975721779	enhancer	molregno	1974032	CCN1CCN(CC1)c2ccc(cn2)c3cc4N=CN(C)C(=O)c4c(NCCOC)n3	10937	2
579793	predicted	3.77517645724372	5.16337976197324	enhancer	molregno	579793	CN1CCCC1c2oc(cc2)C(C3CCCCC3)c4ccccc4	4035	6
1161490	predicted	3.37118920211659	5.26144848305503	enhancer	molregno	1161490	COc1cccc(NCCC2(CCOC(C)(C)C2)c3ccccc3)c1	7557	2
1161781	predicted	3.37118920211659	5.26144848305503	enhancer	molregno	1161781	COc1cccc(NCC[C@@]2(CCOC(C)(C)C2)c3ccccc3)c1	7557	2
1161782	predicted	3.97493920211659	5.26144848305503	enhancer	molregno	1161782	COc1cccc(NCC[C@]2(CCOC(C)(C)C2)c3ccccc3)c1	7557	2
855215	actual	3	8.99995656838041	enhancer	molregno	855215	CC1CN(CCCCOc2cccc(Oc3ccccc3)c2)CC(C)O1.OC(=O)C(=O)O	5846	13
772841	actual	3	5.95424250943933	enhancer	molregno	772841	CN(C)C(=O)COC(=O)C12CC3CC(C1)CC(C3)(C2)c4ccc(C)cc4	6901	6
525089	predicted	3.14201022600963	5.06638942029697	enhancer	molregno	525089	CCCCCOc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1	3918	2
1995625	predicted	4.70225	3.04253341556476	inhibitor	molregno	1995625	Fc1cc(OCCN2CCNCC2)ccc1C[C@H](NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)C#N	10980	2
548513	predicted	3.00673492869487	5.33576251504676	enhancer	molregno	548513	Cl.CC(C)(C)c1ccc(SCCCCC(CN)c2ccc(F)cc2)cc1	894	4
959875	actual	3	5.01737409606942	enhancer	molregno	959875	CC(C)(c1ccccc1)c2ccc(OCCCN3CCNCC3)cc2.OC(=O)C(=O)O	5870	21
860875	actual	3	5.19426522798427	enhancer	molregno	860875	COc1cccc(CN2CCN(Cc3cc(OC)c(OC)cc3OC)CC2)c1.OC(=O)C(=O)O	5396	12
344168	predicted	4.33425	3.26949251205044	inhibitor	molregno	344168	O[C@H](CC[C@H]1CCC(=O)N1CCCCCCC(=O)O)Cc2cccc(c2)C#N	2644	3
826948	actual	4.397	2.00043451177402	inhibitor	molregno	826948	COc1ccc(cc1)N2CCN(CCCNC(=O)Nc3ccccc3C)CC2	6616	2
1034526	predicted	4.397	3.49290627894074	inhibitor	molregno	1034526	COc1ccccc1N2CCN(CCCNC(=O)Nc3ccccc3C)CC2	6616	3
803229	actual	5.637	2.00043451177402	inhibitor	molregno	803229	CCN(CC)c1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3cccnc3)c(C)c1	6027	10
1275791	predicted	3.07639245614749	4.98067492414233	enhancer	molregno	1275791	Cl.CCNC(=O)c1noc(c1NC(=O)[C@@H]2CC[C@@H](N)CC2)c3cc(C(C)C)c(O)cc3O	8017	3
2031344	predicted	3.78875	5.17736223626857	enhancer	molregno	2031344	CCN1CCN(CC1)C(=O)Cn2cc(cn2)c3cc4N=CN(C)C(=O)c4c(NC(C)C)n3	10903	2
2091062	predicted	4.40421017414851	3.59014767006205	inhibitor	molregno	2091062	C[C@]12CC[C@H]3[C@@H]([C@H](CC=C)CC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O	1042	2
352063	predicted	3	5.61579043992584	enhancer	molregno	352063	Clc1cccc2c(c[nH]c12)C3CCN(CC4CCCCCCC4)CC3	2705	5
352224	predicted	3.13643540705996	6.73728501235918	enhancer	molregno	352224	Fc1ccc2[nH]cc(C3CCN(CC4CCCCCCC4)CC3)c2c1	2705	5
632092	predicted	3.10031779253053	5.94668188617498	enhancer	molregno	632092	CC1CCN(CC1)c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2	4384	3
713478	predicted	5.14202137933713	2.33241453768962	inhibitor	molregno	713478	CNCCCN(c1ccccc1)c2ccc(OCCN3CCCC3)cc2	4605	4
335268	predicted	4.72325	2.48971228847482	inhibitor	molregno	335268	O=C1NCN(C2CC2)C13CCN(CC3)[C@H]4CCCC[C@H]4c5ccccc5	2587	2
1202520	predicted	3.05307402543044	6.5429499482475	enhancer	molregno	1202520	COCCN(C(C)C)\C(=N/O)\c1ccc(C)nc1Oc2cccc(c2)C(C)C	7691	2
1589074	predicted	3.21741655787625	5.65057794716138	enhancer	molregno	1589074	CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]13CN=C(NC4CCCCC4)S3	9371	7
1589075	predicted	3.21741655787625	5.65057794716138	enhancer	molregno	1589075	CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]13CN=C(NC4CCCCC4)S3	9371	7
978345	predicted	3	5.18064717396251	enhancer	molregno	978345	COCCN1C(=CC(=C(C(N2CCN(CCO)CC2)c3ccccc3)C1=O)O)C	6245	6
816746	actual	3	5.62973141792582	enhancer	molregno	816746	CC(C)c1ccc(cc1)N(CC(=O)N2CCCCCC2)S(=O)(=O)c3c(C)onc3C	4691	8
1032396	actual	3	8.99995656838041	enhancer	molregno	1032396	CCOc1ccc(cc1)N(CC(=O)NC2CCCCCC2)S(=O)(=O)c3c(C)onc3C	4809	4
402557	predicted	4.29946596841563	3.83622321008251	inhibitor	molregno	402557	CCC(C)C(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CC)cc2)(CC1)C(=O)NO	2735	5
885535	actual	3	5.19426522798427	enhancer	molregno	885535	CSc1cccc(NC(=S)N(CCCN2CCCC(C)C2)Cc3cccs3)c1	7009	11
1029640	predicted	3.022733099711	5.19426522798427	enhancer	molregno	1029640	CSc1cccc(NC(=S)N(CCCN2CCC(C)CC2)Cc3cccs3)c1	7009	7
1105617	actual	6.147	2.00043451177402	inhibitor	molregno	1105617	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3cc(nc(N)n3)C(C)C)cc1	5725	4
1995294	predicted	3.22112065814992	5.46102982511013	enhancer	molregno	1995294	COCCN(C)c1nccc(n1)N2CC[C@H](C2)Oc3ccc(cc3)[C@H](C)NC(=O)C	11031	2
2000091	predicted	3.22112065814992	5.56014724514202	enhancer	molregno	2000091	CCN(CCO)c1nccc(n1)N2CC[C@H](C2)Oc3ccc(cc3)[C@H](C)NC(=O)C	11031	2
448456	predicted	4.34994482222276	3.29873257419595	inhibitor	molregno	448456	CCN(CC)CCOc1ccc(cc1)c2cc(C(=O)NC3CCNC3)c(NC(=O)N)s2	3599	3
493917	predicted	3.35524734566605	5.17827849886896	enhancer	molregno	493917	CN(c1ccc2NC(=NS(=O)(=O)c2c1)C3=C(O)C4CCCN4N(CCC(C)(C)C)C3=O)S(=O)(=O)C	3386	3
1096362	actual	3	5.52476288915489	enhancer	molregno	1096362	Cl.CC(C)C[C@H](N)c1cn(nn1)[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N4CCNCC4	7228	6
1729155	predicted	3.20544214268052	5.37406642578527	enhancer	molregno	1729155	Cc1cc(cc(C)c1OC23CC4CC(CC(C4)C2)C3)N5CCCC5	9605	2
1729160	predicted	3.20544214268052	5.37406642578527	enhancer	molregno	1729160	Cc1cc(OC23CC4CC(CC(C4)C2)C3)cc(C)c1N5CCCC5	9605	2
198469	predicted	3.17551871998142	5.30887217718135	enhancer	molregno	198469	CCN1CCC(=C(C1)C(=O)OCCC2CCCCC2)c3ccccc3.OC(=O)C(=O)O	2124	6
1547637	predicted	4.28383313250682	2.79952834732343	inhibitor	molregno	1547637	CC(=O)O[C@H]1CCC2C3CC[C@]45O[C@H]4C(=C(C[C@]5(C)C3CC[C@]12C)C(=O)N)O	2081	3
1180674	predicted	3.00228787452803	5.58018313647152	enhancer	molregno	1180674	CC1=Nc2ccc(Cl)cc2C(C3CCCCC3)N1CCN4CCCCC4	7668	2
1022577	actual	3	5.06963592814139	enhancer	molregno	1022577	CCOC(=O)N1CCN(CC1)S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl	6209	10
112922	predicted	3.03844305873067	5.68861555331282	enhancer	molregno	112922	CC(=O)N1C[C@H](CCc2ccccc2)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl	1209	2
521728	predicted	4.38325066962833	4.84688521935206	both	molregno	521728	C(N1CCC(CC1)NC2C3CC4CC(CC2C4)C3)c5ccccc5	3569	2
676905	predicted	3	4.99500293617359	enhancer	molregno	676905	Cl.Cl.CC1COCC(C)N1CC(O)(C(=O)OC2CN3CCC2CC3)c4ccccc4	17	7
1085502	actual	3	5.23113882538659	enhancer	molregno	1085502	CC1CC(C)CN(C1)C(=O)COC(=O)c2ccc(C)c(c2)S(=O)(=O)N3CCCCC3	5200	4
252893	predicted	3	5.51818284167765	enhancer	molregno	252893	CC(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc2ccccc2)C#N	113	2
252637	predicted	3	5.28279309209266	enhancer	molregno	252637	CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C#N	113	2
361763	predicted	4.33425	2.93867323590742	inhibitor	drug	TONAPOFYLLINE	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)C34CCC(CCC(=O)O)(CC3)CC4	2772	5
361768	predicted	4.33425	3.13150449716649	inhibitor	molregno	361768	CCCN1C(=O)N(CCC)c2[nH]c(nc2C1=O)[C@@]34CC[C@@](CCC(=O)O)(CC3)CC4	2772	8
1206603	actual	3	5.32735893438633	enhancer	molregno	1206603	COc1ccc(CN2CCNC(=O)C2CC(=O)N3CCCN(CC3)C(=O)C)c(OC)c1	5747	2
838559	actual	5.988	2.00043451177402	inhibitor	molregno	838559	CCN(CC)c1ccc(NC(=O)CN2CCN(CC2)c3nc(C)cc(C)n3)cc1	2406	10
1946191	predicted	4.41275	2.95192438552781	inhibitor	molregno	1946191	CC(C)NC(=O)N[C@@H]1CC[C@H](CC1)Nc2ncc3C=CC(=O)N(C4CCOCC4)c3n2	10747	4
229865	predicted	3	5.51111025227536	enhancer	molregno	229865	C[C@@](CCCN=C(N)N)(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2Cc3ccccc3CN2)C=O	461	2
176147	predicted	3.11796510698219	5.27354771766744	enhancer	molregno	176147	NC(=N)NCCCCNC(=O)C1CC[C@H]2CN(CC(=O)N12)C(=O)CCc3ccccc3	1735	2
1548850	predicted	3.13381830840547	5.28217306987861	enhancer	molregno	1548850	Nc1nc(NCCC23CC4CC(CC(C4)C2)C3)nc5c1ncn5[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O	67	4
728318	actual	3	5.17609125905568	enhancer	molregno	728318	CN(C)CCCNS(=O)(=O)c1ccc(Sc2nnc(C3CCCCC3)n2CC=C)c(c1)[N+](=O)[O-]	5055	9
293151	predicted	3.25851606011499	5.04539417423261	enhancer	molregno	293151	NC(=N)N1CCCC(NC(=O)[C@H]2CCCN2C(=O)C(CO)NC(=O)OCc3ccccc3)C1O	311	4
2091063	predicted	5.73846017414851	2.73646320420887	inhibitor	molregno	2091063	C[C@]12CC[C@H]3[C@@H]([C@H](CC=C)CC4=CCCC[C@]34C)[C@@H]1CCC2=O	1042	2
1050610	predicted	3.29057337212228	5.11158748454043	enhancer	molregno	1050610	COCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]13	216	4
1050614	predicted	3.28828549759424	5.06139096985901	enhancer	molregno	1050614	CCOCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]13	216	4
2078257	predicted	3.02300066962833	5.58757045037155	enhancer	molregno	2078257	CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)[C@@H](C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O)NC(=O)Cc4cc(Cl)c(C)cn4	2800	2
1240606	actual	3	5.14017870316504	enhancer	molregno	1240606	Cc1cc(F)ccc1S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCCN3CCOCC3	6605	3
1088147	predicted	5.08	2.00043451177402	inhibitor	molregno	1088147	Cc1ccc(NC2CCCN(C2)C(=O)CCCN3CCCCC3=O)cc1C	6357	4
734514	predicted	4.41163478968016	3.17424165661632	inhibitor	molregno	734514	CCOc1ccc(NC(=O)CN2CCC(CC2)NC(=O)C3CCCCC3)cc1	7047	3
744231	predicted	3.07154699395535	5.13851740204938	enhancer	molregno	744231	COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC3CCOCC3)cc1C	5747	4
1821351	predicted	4.08492398838982	5.38699018299695	enhancer	molregno	1821351	CCC(CC)O[C@@H]1C=C(C[C@H](NC(=N)N)[C@H]1NC(=O)C)C(=O)NOCc2ccccc2	247	2
1623256	predicted	3.22505797154016	6.57272844673003	enhancer	molregno	1623256	CCCCCCCCCc1ccc(cc1)c2nc(C)c(s2)\C(=N\NC(=N)N)\C	9504	2
2085614	predicted	4.33425	3.41549094664586	inhibitor	molregno	2085614	CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)C)CCC[C@]23C)c1	8662	4
1626496	predicted	4.38089011609901	2.66976861085488	inhibitor	molregno	1626496	COc1ccccc1NC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C	9514	2
345657	predicted	4.59559876605258	3.1110427159148	inhibitor	molregno	345657	CN(C\C=C\C(=C\C(=O)O)\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C	2660	4
754350	predicted	3.07029245731169	5.09102760519187	enhancer	molregno	754350	CO[C@H](\C=N/OCC[C@H]1O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C1)[C@H](C)\C=C/CC(=O)OC	6790	3
170822	predicted	5.06930565089184	3.61747235174282	inhibitor	molregno	170822	[Br-].[Br-].C(CCCCCC[n+]1ccccc1)CCCCC[n+]2ccccc2	1401	5
522138	predicted	4.38325066962833	4.84688521935206	inhibitor	molregno	522138	CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](C2)NC3CCN(Cc4ccccc4)CC3	3569	2
393768	predicted	3.05484959999419	5.2127151475523	enhancer	molregno	393768	CN(C)c1ccc(cc1)C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]3C[C@](O)(CO)C[C@@H](O)[C@H]3O	2982	2
881244	actual	6.163	2.00043451177402	inhibitor	molregno	881244	C[C@@H](CSc1ccc(NC(=O)C)cc1)CN2CC[C@@H](CCC2=O)C(C)(C)C	6024	11
98552	predicted	3.04448586835573	5.01116648867692	enhancer	molregno	98552	CCCCCC(=O)c1ccc(OCCCN2CCN(CC2)C(=O)OCC)cc1	403	4
1581599	predicted	3.15482615178115	5.01027031876002	enhancer	molregno	1581599	CN(C)C1CCN(CC1)C(=O)c2ccc(cc2)C(=O)N3CCC(CC3)N(C)C	101	11
1240139	actual	3	4.98262590393058	enhancer	molregno	1240139	CCCN1CCC(CC1)NC(=O)CC2N(Cc3ccccc3C)CCNC2=O	5740	2
874669	predicted	3.13163903998606	4.99512425884755	enhancer	molregno	874669	CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)NC1CCCc2ccccc12.OC=O	7333	2
1103141	actual	3	5.28806501849961	enhancer	molregno	1103141	COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(CC2)C(=O)[C@@H](N)CCSC)cc1	7413	5
1759989	predicted	3.04223482943584	5.07340216921714	enhancer	molregno	1759989	CCOC(=O)N1CCC(C)(CN2CCC3(CC2)CN(c4ncccc34)S(=O)(=O)C)CC1	9809	5
229866	predicted	3	5.14207419881202	enhancer	molregno	229866	CN[C@@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@](C)(CCCN=C(N)N)C=O	461	2
409260	predicted	3.19684797677964	5.322882922354	enhancer	molregno	409260	CC12CC\C=C/CC(NC1=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2	5	3
332568	predicted	3.19684797677964	5.322882922354	enhancer	molregno	332568	NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H]3CCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N23	139	4
445374	predicted	3.0853646631799	5.09870141865407	enhancer	molregno	445374	CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CCC(=C(C)[C@@H]3C[C@@H](O)[C@@H]12)C=C	3592	2
483659	predicted	3.0853646631799	5.03741320961888	enhancer	molregno	483659	CC(=O)O[C@@H]1C[C@@H]2[C@H](CCC(=C2C)C=C)[C@@]3(C)CCC[C@@](C)(CO)[C@H]13	3592	2
289207	predicted	4.46496968632009	2.98712441845094	inhibitor	molregno	289207	O[C@H](CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O)COc2ccccc2	380	9
883412	actual	5.36	2.00043451177402	inhibitor	molregno	883412	CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc12)C(C)(C)C	6428	7
1672738	predicted	3.04360602492206	5.76026253605088	enhancer	molregno	1672738	COc1ccc(cc1OC2CCN(CC2)C(C)C)C(=O)NCCN3CCCC3	9549	2
484666	predicted	3.04833898775424	5.4122647707526	enhancer	drug	XENOCOUMACIN 1	CC(C)CC(NC(=O)C(O)C(O)C(N)CCCNC(=N)N)C1Cc2cccc(O)c2C(=O)O1	3325	11
145956	predicted	3.05054976921507	5.04950897093633	enhancer	molregno	145956	CCCCOc1c(OC)cc(cc1OC)C(=O)NCC2(CCCCC2)N(C)C	2103	3
436279	predicted	4.41667184974149	2.93060393668715	inhibitor	molregno	436279	CC(C)(N)CNC(=O)C[C@@H]1CC[C@@]2(CC1)OO[C@]3(O2)C4CC5CC3C[C@](O)(C5)C4	3216	2
436231	predicted	4.41667184974149	2.93060393668715	inhibitor	molregno	436231	CC(C)(N)CNC(=O)C[C@@H]1CC[C@@]2(CC1)OO[C@]3(O2)C4CC5CC3C[C@@](O)(C5)C4	3216	2
301718	predicted	4.82979429152938	3.62505716039451	inhibitor	molregno	301718	CC(C)CN([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)S(=O)(=O)c1ccc(C)cc1	2170	2
733286	actual	3	6.69019608002852	enhancer	molregno	733286	CCOc1cc(N=C(S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C(C)C	5189	4
229024	predicted	3.12521205303652	5.43525848934914	enhancer	molregno	229024	NCCCC[C@H](NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C(=O)C(=O)O	139	3
1791624	predicted	3.19684797677964	5.1869391526073	enhancer	molregno	1791624	C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N	2578	3
1791635	predicted	3.19684797677964	5.1869391526073	enhancer	molregno	1791635	NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)NCCC(=O)N	2578	3
305755	predicted	4.46195532420874	4.00846033066322	inhibitor	molregno	305755	OCC(O)CNc1nc(N2CCCCC2)c3nc(NCC(O)CO)nc(N4CCCCC4)c3n1	2386	2
1791622	predicted	3.19684797677964	5.13241330604566	enhancer	molregno	1791622	NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N[C@@H](CO)C(=O)N	2578	3
228213	predicted	3.19684797677964	5.322882922354	enhancer	molregno	228213	CC(C)C[C@@H]1N2CC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O)C2=O	139	3
508623	predicted	4.61228854415636	2.96636903833148	inhibitor	molregno	508623	CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H](CC\C(=C\C(=O)O)\C)[C@](C)(O)CC[C@@H]12	3618	2
1325871	predicted	4.33425	4.55299674991376	inhibitor	molregno	1325871	Br.CN(CCCCN(C)CCc1ccc(Cl)c(Cl)c1)CCCCN2CCCC2	419	18
178941	predicted	4.33425	5.07158362814934	both	molregno	178941	CN(CCCCN(C)CCc1ccc(Cl)c(Cl)c1)CCCCN2CCCC2	419	3
219990	predicted	3	5.71820326965007	enhancer	molregno	219990	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C(C)C)C(C)C)C(=O)NC(C)C(=O)C(F)(F)F	2095	2
1624305	predicted	3.04621899776888	5.36673748451494	enhancer	molregno	1624305	O=C(C1CC2(CCN(CC2)C3CCOCC3)C1)N4CCN5CCCCC5C4	9505	3
684324	predicted	4.72341026640342	2.78029512834765	inhibitor	molregno	684324	COCCOCCN(CCC1CCCCC1)C(=O)NCCCc2ccncc2	4464	2
1365419	predicted	3.24565647598264	5.10843660151204	enhancer	molregno	1365419	CCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](CS1)N2C=CC(=NC2=O)N	8641	3
241119	predicted	3.24795879838359	5.49197407009694	enhancer	molregno	241119	CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)CCc1ccncc1)C(=O)NO)C(C)(C)C	2098	2
570592	predicted	3.04853619453891	5.11048434698726	enhancer	molregno	570592	COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(n1)C2CCC2)NC(=O)OC(C)(C)C	4008	3
44685	predicted	4.50303162053404	2.31349687720944	inhibitor	molregno	44685	CCCCCCCCCCCCCCN(C)c1ccc(cc1)C(=O)O	620	2
285707	predicted	3.11100255000363	5.10751271458801	enhancer	molregno	285707	CC1CN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@H](C)OC4=O)CC(C)O1	1288	3
676005	predicted	3.02162970104476	5.45438558978538	enhancer	molregno	676005	CN(CC#CCN1CCCC1)C(=O)CCCCCNC(=O)CNC(=O)OC(C)(C)C.OC(=O)C(=O)O	1262	3
2082010	predicted	3.19684797677964	5.23024265903388	enhancer	molregno	2082010	N[C@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	139	2
1492090	predicted	3.64475	5.17735604653201	enhancer	molregno	1492090	Cl.Cl.Cl.NCCCN1CCN(CCCCCCCCCOc2ccccc2)CC1	8989	2
570586	predicted	3.21495532420874	5.11048434698726	enhancer	molregno	570586	COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(n1)C(C)(C)C)NC(=O)OC(C)(C)C	4008	3
290444	predicted	3.19684797677964	5.322882922354	enhancer	molregno	290444	C[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C1=O	139	2
616089	predicted	3.19684797677964	5.12051215008073	enhancer	molregno	616089	NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	139	2
126172	predicted	3.19684797677964	5.40415893106451	enhancer	molregno	126172	CCOC(=O)N[C@H](C)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O	104	2
1143244	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	1143244	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)O	139	2
246792	predicted	4.88234959999419	3.71764592304807	inhibitor	molregno	246792	[Br-].[Br-].C[N+](C)(CCCCCCCCCCCC[N+](C)(C)CC#C)CC#C	1189	2
2059921	predicted	3.02300066962833	5.27373308380135	enhancer	molregno	2059921	CCCCCCCCCCCCCCCCN(C)C[C@@H](O)[C@H](O)C=C	11385	2
701282	predicted	3.07165177473625	5.27139402310132	enhancer	molregno	701282	Fc1ccc(CS\C(=C\c2ccc(F)cc2C(F)(F)F)\C(=O)c3ccc(Br)cc3)cc1	4539	3
1992327	predicted	4.51385766120284	2.00043451177402	inhibitor	molregno	1992327	NC(=O)c1ccccc1c2ccc(cc2C(=O)O)c3nc(cs3)c4ccc(Cl)c(Cl)c4	11182	2
766132	actual	3	5.17609125905568	enhancer	molregno	766132	Fc1ccc(NC2=C(NC(=O)c3ccc(Cl)cc3)C(=O)c4ccccc4C2=O)cc1	6283	28
1516000	predicted	5.69470961034197	2.87761550333737	inhibitor	molregno	1516000	OC(=O)c1cc2c(\C=C/c3cc(F)cc(F)c3)c(oc2cc1O)c4ccccc4	1072	9
589976	actual	3	5.45425837176016	enhancer	molregno	589976	OC(=O)c1ccc(NC2=C(C(=O)c3ccccc3C2=O)n4nnc5ccccc45)cc1	4152	17
589336	actual	3	5	enhancer	molregno	589336	OC(=O)c1cccc(NC2=C(C(=O)c3ccccc3C2=O)n4nnc5ccccc45)c1	4152	15
302853	predicted	4.29232072767783	2.91037685124451	inhibitor	molregno	302853	OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(Br)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4	2364	4
302868	predicted	4.32644638623363	3.19567958454113	inhibitor	molregno	302868	OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4ccccc4Cl	2364	3
302848	predicted	4.32644638623363	3.49047842415308	inhibitor	molregno	302848	OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(I)cc2C1=O)c3ccc(Cl)cc3)c4cccc(Cl)c4	2364	3
302830	predicted	4.98075	3.06204921847536	inhibitor	molregno	302830	OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccc(Cl)cc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4	2364	4
302876	predicted	4.29232072767783	3.304558412631	inhibitor	molregno	302876	OC(=O)[C@@H](N1[C@H](C(=O)Nc2cc(Cl)ccc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4	2364	4
999312	actual	3	5.01737409606942	enhancer	molregno	999312	Cc1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2C(=O)c3ccc(Cl)c(c3)[N+](=O)[O-])c1Cl	6030	16
569162	predicted	3.02643749506731	5.30329422807788	enhancer	molregno	569162	COc1ccc(CCc2cccc(c2)N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc1	3986	3
1973246	predicted	3.21074189872679	5.02139547711118	enhancer	molregno	1973246	Nc1ncnc2cc(Cl)c(cc12)C#CCNC(=O)C3=CN=CN(Cc4ccc(F)c(F)c4)C3=O	11048	2
817526	actual	7.984	2.00043451177402	inhibitor	molregno	817526	OC(=O)c1cccc(NC(=O)c2cc(nc3ccccc23)c4cccc(Cl)c4)c1	6022	9
2036787	predicted	4.90920961034197	2.4373763650491	inhibitor	molregno	2036787	OC(=O)c1ccc(cc1O)n2cc(C#N)c3ccc(OCc4ccc(Cl)cc4)cc23	10909	2
2036786	predicted	4.90920961034197	2.4373763650491	inhibitor	molregno	2036786	OC(=O)c1ccc(cc1O)n2cc(C#N)c3ccc(OCc4cccc(Cl)c4)cc23	10909	2
2036785	predicted	4.90920961034197	2.4373763650491	inhibitor	molregno	2036785	OC(=O)c1ccc(cc1O)n2cc(C#N)c3ccc(OCc4ccccc4Cl)cc23	10909	2
1829248	predicted	3.03498008707425	5.68687418149464	enhancer	molregno	1829248	CCOC(=O)c1nn(c2ccc(Cl)cc2)c3nc4cc5nc6ccccc6nc5cc4n13	2716	2
2054575	predicted	3.0619168281223	4.99220116774378	enhancer	molregno	2054575	Cc1ccc(cc1)c2nn(cc2C=O)c3nc(cs3)C4=Cc5ccccc5OC4=O	11366	3
1517452	predicted	4.47878063169585	2.37690837188468	inhibitor	molregno	1517452	COc1cc(ccc1C#N)c2ccccc2Oc3ccc(cc3C#N)S(=O)(=O)Nc4ncns4	9079	2
116392	predicted	4.79631853339241	3.04340910054283	inhibitor	molregno	116392	OC(=O)c1cc(C(=O)O)c2cc(\C=C\c3cccc4ccccc34)ccc2n1	385	2
431082	predicted	4.30910602492206	3.21324684668585	inhibitor	molregno	431082	OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc[nH]4)C(=O)Oc5ccccc15	3269	2
794322	actual	3	4.98262590393058	enhancer	molregno	794322	Cc1ccc(cc1)S(=O)(=O)N(C(=O)c2occc2)c3cc4SC(=O)Oc4c5ccccc35	5095	28
809363	actual	3	5.41017446508905	enhancer	molregno	809363	COc1ccc(cc1)S(=O)(=O)N(C(=O)c2occc2)c3cc4SC(=O)Oc4c5ccccc35	5095	36
302742	predicted	5.09333201953293	2.90577761177491	inhibitor	molregno	302742	OC(=O)[C@@H](N1[C@H](C(=O)Nc2ccccc2C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4	2364	4
510473	predicted	4.94179447560321	2.00043451177402	inhibitor	molregno	510473	OC(=O)c1ccccc1N\N=C\2/C(=O)Nc3ccc(cc23)S(=O)(=O)NCc4ccc(Cl)c(c4)C(F)(F)F	3360	4
1500047	predicted	4.540435625271	2.28685906981722	inhibitor	molregno	1500047	OC(=O)CN1C(=S)S\C(=C/c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)\C1=O	2396	3
751532	predicted	4.3189605784155	2.17869596535258	inhibitor	molregno	751532	COc1ccc(CN2C(=S)S\C(=C/c3oc(cc3)c4ccc(Cl)c(c4)C(=O)O)\C2=O)cc1	4750	19
2030485	predicted	4.28175580367635	3.66380355740799	inhibitor	molregno	2030485	Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3OCc4cccc(n4)C#N	11217	2
2036717	predicted	4.4873094734352	2.7760029757552	inhibitor	molregno	2036717	COc1cccc(c1)c2ccc3c(c2)c(cn3c4ccc(cc4)C(=O)O)C#N	10908	2
2036699	predicted	4.4873094734352	2.40352422358535	inhibitor	molregno	2036699	COc1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(cc4)C(=O)O)C#N	10908	2
2036718	predicted	4.4873094734352	2.40352422358535	inhibitor	molregno	2036718	COc1ccccc1c2ccc3c(c2)c(cn3c4ccc(cc4)C(=O)O)C#N	10908	2
2036701	predicted	4.67952476708855	2.7760029757552	inhibitor	molregno	2036701	OC(=O)c1ccc(cc1)n2cc(C#N)c3c(OCc4ccccc4)cccc23	10909	2
2036712	predicted	4.67952476708855	2.7760029757552	inhibitor	molregno	2036712	OC(=O)c1ccc(cc1)n2cc(C#N)c3cc(OCc4ccccc4)ccc23	10909	2
969273	actual	6.153	2.00043451177402	inhibitor	molregno	969273	OC(=O)c1ccccc1NC(=O)c2cc(nc3ccccc23)c4ccccc4	1892	10
686792	actual	5.226	2.00043451177402	inhibitor	molregno	686792	OC(=O)c1ccc(cc1)N2C(=Nc3ccccc3C2=O)\C=C\c4ccccc4	4108	9
1006065	actual	6.661	2.00043451177402	inhibitor	molregno	1006065	OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)c3csc(n3)c4ccccc4	5445	18
1318366	predicted	4.56566476499259	2.25141708518113	inhibitor	molregno	1318366	C\C(=C\c1ccccc1)\C=C/2\NC(=S)N(\C=C\3/C(=O)Oc4ccccc4C3=O)C2=O	8316	2
2036726	predicted	4.59765337932402	2.00043451177402	inhibitor	molregno	2036726	CS(=O)(=O)c1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(cc4)C(=O)O)C#N	10908	2
853516	actual	3	8.99995656838041	enhancer	molregno	853516	Cc1ccc2cc(C3C(=C(N)Oc4c3ccc5cccnc45)C#N)c(O)nc2c1	2528	31
767103	predicted	3	5.02797435390064	enhancer	molregno	767103	COc1ccccc1CN2C(=O)c3ccccc3n4c(Sc5ncnc6sccc56)nnc24	5076	17
1472786	predicted	4.44243594724147	3.82663687141756	inhibitor	molregno	1472786	NS(=O)(=O)c1ccc(Nc2nc3OC(=C(C#N)C(c4ccc(cc4)[N+](=O)[O-])c3s2)N5C(=O)CCC5=O)cc1	8896	2
1179587	predicted	3.26768602408938	6.02079369235404	enhancer	molregno	1179587	Cc1cccc(n1)c2nn(cc2c3ccc4ncnn4c3)C(=S)Nc5ccc(cc5)C#N	7656	2
1179579	predicted	3.26768602408938	6.02079369235404	enhancer	molregno	1179579	Cc1cccc(n1)c2nn(cc2c3ccc4ncnn4c3)C(=S)Nc5cccc(c5)C#N	7656	2
288708	predicted	4.44175	3.34285481861296	inhibitor	molregno	288708	CCN(CC)c1ccc(Cc2ccc(N(C)C)c(Cl)c2)cc1.OC(=O)c3cc4ccccc4c(Cc5c(O)c(cc6ccccc56)C(=O)O)c3O	1839	2
456095	predicted	3	5.0211582233893	enhancer	molregno	456095	Brc1cccc(Nc2ncnc3cnc(CC(=O)\C=C\c4ccccc4)cc23)c1	3537	2
601265	predicted	3.04360602492206	5.1067061487812	enhancer	molregno	601265	FC(F)Oc1ccc(cc1OCC2CC2)c3ccnc4cc(nn34)c5cc(Cl)ccc5Cl	4222	2
169779	predicted	4.35472082604279	3.36045813918536	inhibitor	molregno	169779	Cc1cn(Cc2ccc3OCOc3c2)c4cc(ccc14)C(=O)Nc5c(Cl)c[n+]([O-])cc5Cl	727	6
1994519	predicted	3.16439432979445	5.34750529823587	enhancer	molregno	1994519	Clc1ccc(CC(=O)Nc2cncc(c2)C(=O)c3cn(C4COC4)c5ncncc35)cc1Cl	11066	2
826427	actual	3	5.32735893438633	enhancer	molregno	826427	Clc1ccc(cc1)C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@@H]5[C@H]4C(=O)N(C5=O)c6ccc7OCOc7c6	4791	3
908069	actual	5.029	2.00043451177402	inhibitor	molregno	908069	Cc1cccc(n1)N2C(=O)\C(=C/NNC(=O)c3ccccc3Cl)\c4ccccc4C2=O	4721	10
1491312	predicted	3.06821770352998	5.01856603763497	enhancer	molregno	1491312	Clc1nc(NCc2ccccc2)nc(Nc3ccc(cc3)c4oc5ccccc5n4)n1	4134	2
689382	predicted	4.4375	3.86910004857099	inhibitor	molregno	689382	Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c4ccc(cc4)C5=CNC(=O)C=C5)C(=O)c2c1	4515	2
1515989	predicted	4.5863094734352	3.35622061623581	inhibitor	molregno	1515989	OC(=O)c1cc2c(CCc3cccc(F)c3)c(oc2cc1O)c4ccccc4	5456	7
317373	predicted	3	5.03237144413347	enhancer	molregno	317373	CC(=O)OC1=C(Oc2ncccc2[N+]3=C1CC=C3)c4cccc5ccccc45	2478	3
1300771	predicted	3.17310978429427	5.87761623757812	enhancer	molregno	1300771	CC(=O)c1cccc(Nc2nc3ccccc3c4[nH]c5ccccc5c24)c1	8290	2
1501507	predicted	3.05903127798446	5.39056887689081	enhancer	molregno	1501507	O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1Nc6ccccn6	7001	5
492283	predicted	3.09363705926828	6.03376155560808	enhancer	molregno	492283	Cn1c(ccc1c2ccc3NC(=O)COC(c4cccs4)(c5cccs5)c3c2)C#N	3509	6
559298	predicted	3.01552524984546	5.15168158995954	enhancer	molregno	559298	[O-][N+](=O)c1ccc(cc1)c2oc(CCC(=O)c3ccc(cc3)c4ccccc4)nn2	3887	5
1745312	predicted	3.00190656210669	5.95715465821872	enhancer	molregno	1745312	O=C(NCc1ccc(cc1)S(=O)(=O)c2cnc3ccccc3c2)c4cnc5[nH]ncc5c4	9714	3
423175	predicted	3.33130349379671	5.48759240067308	enhancer	molregno	423175	Nc1ccc(NC(=O)Nc2cccc3c4n[nH]c(c5ccc(O)c(O)c5)c4C(=O)c23)cc1	3164	4
237001	predicted	4.28536959535593	2.51213633818781	inhibitor	molregno	237001	Cc1cc(Sc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5ccccc5n1	1198	5
2068720	predicted	3.22446267110536	5.21056082989485	enhancer	molregno	2068720	Nc1nc(C(=O)NCc2cccc3cccnc23)c4cccc(c5cncnc5)c4n1	11427	3
1277498	predicted	3	5.69005102312103	enhancer	molregno	1277498	Oc1cccc(c1)c2cc(nc(c2)c3cccc(O)c3)c4ccccc4	4367	7
625818	predicted	3.03367464347437	5.5752637223045	enhancer	molregno	625818	Oc1cccc(c1)c2cc(cc(n2)c3cccc(O)c3)c4ccccc4	4367	8
1277626	predicted	3.0844365146497	5.69005102312103	enhancer	molregno	1277626	Oc1ccc(cc1)c2cc(nc(c2)c3ccc(O)cc3)c4ccccc4	8030	7
599225	predicted	4.4355	3.60618393084867	inhibitor	molregno	599225	OC(=O)Cc1sc(nc1c2ccc(cc2)c3ccccc3)c4ccccc4	4210	2
491737	predicted	4.47066808333535	3.24269674760977	inhibitor	molregno	491737	OC(=O)c1cc2CCc3c([nH]c4cccc(c5ccccc5)c34)c2cc1O	3647	2
491738	predicted	4.47066808333535	3.24269674760977	inhibitor	molregno	491738	OC(=O)c1cc2CCc3c([nH]c4ccc(cc34)c5ccccc5)c2cc1O	3647	2
599292	predicted	4.29775	3.42600995116741	inhibitor	molregno	599292	OC(=O)Cc1sc(nc1c2ccccc2)c3ccc(Oc4ccccc4)cc3	4210	2
189077	predicted	4.7655	2.89535354939788	inhibitor	molregno	189077	Oc1cc(nc2cc3OCOc3cc12)c4cccc(OCc5ccccc5)c4	1956	56
1622944	predicted	5.0079773827065	2.66109893238877	inhibitor	molregno	1622944	OC(=O)c1ccc(cc1NS(=O)(=O)c2ccccc2)c3cccc4ccccc34	5798	2
7135	predicted	4.32384270725055	2.64001864373039	inhibitor	molregno	7135	COc1ccc(cc1)n2c(C(=O)O)c(c3ccc4OCOc4c3)c5ccccc25	1132	3
585628	predicted	4.38571310228315	3.20556582502206	inhibitor	molregno	585628	COc1cccc(NC(=O)c2ccc3OC(=O)C(=Cc3c2)S(=O)(=O)c4ccccc4)c1	4109	3
948205	predicted	4.33425	3.58814592620609	inhibitor	molregno	948205	COc1ccccc1NC(=O)c2ccc3OC(=O)C(=Cc3c2)S(=O)(=O)c4ccccc4	4109	3
371390	predicted	4.37675	3.44625182299103	inhibitor	molregno	371390	OC(=O)Cc1ccc(OCC=C(c2ccc(Br)cc2)c3ccc(Br)cc3)cc1	2837	5
371396	predicted	4.37675	3.43454551271267	inhibitor	molregno	371396	OC(=O)Cc1cccc(OCC=C(c2ccc(Br)cc2)c3ccc(Br)cc3)c1	2837	6
882660	actual	3	5.0871501757189	enhancer	molregno	882660	[O-][S+](Cc1ccc(Br)cc1)Cc2nnc(SCc3c(F)cccc3Cl)n2c4ccccc4	4808	16
807821	actual	3	5.75332766665861	enhancer	molregno	807821	COC(=O)CN1C(c2ccccc2)c3cc(Cl)ccc3N=C1c4ccc(Cl)cc4	6070	13
790566	predicted	3.01804930935051	5.09121660125848	enhancer	molregno	790566	COc1cc(OC)c(NC2(C(=O)c3ccccc3C2=O)c4ccccc4)cc1Cl	6171	9
492373	predicted	4.52177184844596	3.08558843262098	inhibitor	molregno	492373	Fc1cc(cc(F)c1c2ccc(nc2)[C@@]3(C#N)[C@@H]4CS(=O)(=O)C[C@H]34)N5C[C@H](Cn6ccnn6)OC5=O	3514	5
1407648	predicted	4.33425	3.04326902762728	inhibitor	molregno	1407648	CC(=O)Nc1cc(cn2c(cnc12)c3cccc(c3)C(F)(F)F)c4cccc(CO)c4	7878	2
1302197	predicted	4.33425	3.03769652298223	inhibitor	molregno	1302197	CC(=O)Nc1cc(cn2c(cnc12)c3cccc(c3)C(F)(F)F)c4ccc(CO)cc4	7878	5
1033524	actual	3	5.32735893438633	enhancer	molregno	1033524	[Cl-].FC(F)Oc1ccc(cc1)C(=O)NCc2ccc[n+](CC(=O)Nc3cccc(c3)C(F)(F)F)c2	5622	8
1686354	predicted	5.677	2.00043451177402	inhibitor	molregno	1686354	OC(=O)c1ccc(N\N=C\c2cn(Cc3ccccc3F)c4ccccc24)cc1	123	32
952093	predicted	3	5.20352652894328	enhancer	molregno	952093	Oc1nc2cc3OCOc3cc2cc1CN(Cc4occc4)C(=O)Nc5ccc(F)cc5	5257	16
1514421	predicted	3.17444468736403	6.43452489441978	enhancer	molregno	1514421	Fc1ccc(c2nocn2)c3[nH]cc(C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13	3061	3
1514420	predicted	3.18093157963491	6.49616506487486	enhancer	molregno	1514420	Fc1ccc(c2ocnn2)c3[nH]cc(C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13	3061	2
2004403	predicted	3.30327852561446	6.4242616415903	enhancer	molregno	2004403	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3n[nH]c4ccc(F)cc34)c2)c5cncnc15	11090	2
1080771	actual	3	8.99995656838041	enhancer	molregno	1080771	CC(=O)c1cccc(c1)c2ccc3c(O)nc(Nc4ccccc4)cc3c2	7230	10
2091486	predicted	3	5.63481668320366	enhancer	molregno	2091486	COc1ccc(\C=C\C2=Nc3ccccc3C(=O)N2c4cccc(O)c4)cc1	4108	8
896456	actual	5.405	2.00043451177402	inhibitor	molregno	896456	COc1ccc(cc1)c2[nH]c(nc2c3ccccc3)c4ccc(cc4)C(=O)O	786	18
882804	predicted	4.81309414819758	2.80003964776333	inhibitor	molregno	882804	OC(=O)COc1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4	6899	6
882804	predicted	4.81309414819758	2.80003964776333	inhibitor	molregno	882804	OC(=O)COc1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4	6899	6
766980	predicted	4.81283458852543	2.60469364303138	inhibitor	molregno	766980	OC(=O)COc1ccccc1c2nc(c3ccccc3)c([nH]2)c4ccccc4	6574	8
766980	predicted	4.81283458852543	2.60469364303138	inhibitor	molregno	766980	OC(=O)COc1ccccc1c2nc(c3ccccc3)c([nH]2)c4ccccc4	6574	8
2084449	predicted	4.29129574006066	2.32777686382339	inhibitor	molregno	2084449	OC(=O)c1cc(c2ccc(OCc3ccccc3)cc2)n(n1)c4ccccc4	11529	4
599511	predicted	4.31796968632009	2.50443977556802	inhibitor	molregno	599511	OC(=O)Cc1sc(Nc2ccccc2)nc1c3ccc(Oc4ccccc4)cc3	4215	2
1688716	actual	3	8.99995656838041	enhancer	molregno	1688716	COc1cc(\C=N\Nc2ccc3ccccc3c2)ccc1OC(=O)c4occc4	4664	20
1610528	predicted	4.70338053940562	2.75854805111016	inhibitor	molregno	1610528	OC(=O)c1cc(nc2ccc(cc12)c3cccs3)C(=O)NCCc4ccc(O)cc4	9428	2
415554	predicted	5.74714550488323	3.23986908459746	inhibitor	molregno	415554	COc1cc2Cc3c(n[nH]c3c4ccc(cc4)c5oc(cc5)C(=O)O)c2cc1OC	3130	2
264306	predicted	4.9848730656441	2.53658443996855	inhibitor	molregno	264306	OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc4oc5ccccc5c4c3	393	3
1739174	predicted	3	5.59066052890961	enhancer	molregno	1739174	Cc1cc(Nc2ccccc2c3ccccc3)c4c(ccc5nc[nH]c45)n1	5665	2
1739220	predicted	3.09548810581499	5.59066052890961	enhancer	molregno	1739220	Cc1cc(Nc2ccc(cc2)c3ccccc3)c4c(ccc5nc[nH]c45)n1	5665	2
533569	predicted	3	5.54084030409753	enhancer	molregno	533569	C(Nc1cc(nc2cn[nH]c12)c3ccccc3)c4cccc5ccccc45	3946	2
730807	predicted	5.475	2.00043451177402	inhibitor	molregno	730807	O=C(NN\C=C\1/C(=O)N(Cc2ccccc2)C(=O)c3ccccc13)c4cccnc4	4721	21
498699	predicted	3.20147834122418	5.50019554007722	enhancer	molregno	498699	NS(=O)(=O)c1ccc(Cc2nc(c3ccc4nccnc4c3)c([nH]2)c5ccccn5)cc1	3554	3
1265041	predicted	4.45915182871044	2.84656172543022	inhibitor	molregno	1265041	Cc1cc(\C=C\2/SC(=S)N(C2=O)c3cccc(O)c3)c(C)n1c4cccc(c4)c5nnn[nH]5	7960	3
1745557	predicted	4.59271649315656	3.44638732616726	inhibitor	molregno	1745557	Cc1cccc(n1)c2[nH]c(CNc3ccc(cc3)C#N)nc2c4ccc5ncnn5c4	9736	3
147935	predicted	3.05307402543044	5.60853545867885	enhancer	molregno	147935	[Cl-].C1C2c3ccccc3C(c4cccc[n+]24)C1(c5occc5)c6occc6	635	9
1279301	predicted	3.02907068328137	5.56495504653939	enhancer	molregno	1279301	O=C(\C=C\c1cc2C3OCC(COc2c4ccccc14)O3)c5ccccc5	8059	2
378535	predicted	4.679658081185	2.28726116486336	inhibitor	molregno	378535	COC(=O)c1c(cc(O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c12)C(C)C	170	3
1173682	predicted	3	4.98798504062334	enhancer	molregno	1173682	FC1(CCN(CC1)C(=O)Nc2ccccc2Cl)c3onc(n3)c4ccc5ccccc5n4	7620	3
1090650	predicted	3	5.05548977988792	enhancer	molregno	1090650	Cc1ccccc1C(=O)N2CC(=O)Nc3ccc(Cl)cc3C2c4ccccc4	7017	4
2044367	predicted	3.09948500216801	5.03025997126663	enhancer	molregno	2044367	Clc1ccc(N2CCc3ncnc(NCc4cccc(c4)n5cnnc5)c3C2)c(c1)C#N	11326	3
470718	predicted	4.3708494123577	3.12627133352649	inhibitor	molregno	470718	Cc1cccc(C)c1c2cc(ccc2O)c3ccc(\C=C\C(=O)O)cc3Cl	3498	4
1986644	predicted	4.33425	2.70256430643361	inhibitor	molregno	1986644	C[C@@H](Oc1cc(cc2ncccc12)c3ccc4nc(cn4c3)C(F)(F)F)[C@H]5CNC(=O)C5	10953	2
2001708	predicted	4.6535	2.37291326394387	inhibitor	molregno	2001708	NC(=O)n1cc(NC(=O)N2[C@@H]3CC3C[C@H]2C(=O)Nc4cccc(c4F)C(F)(F)F)c5ccccc15	11136	2
49210	predicted	4.59296017414851	2.36369823128044	inhibitor	molregno	49210	OC(=O)Cc1ccc(cc1)C(Cc2cc[n+]([O-])cc2)c3ccc(OC(F)F)c(OC(F)F)c3	264	2
511590	predicted	3	5.78203956964995	enhancer	molregno	511590	Fc1ccc(cc1)c2ccc(cc2)C(=O)NCCc3c[nH]c4ccccc34	504	2
409335	predicted	3	5.28332184067486	enhancer	molregno	409335	NC(=O)Cc1cn(Cc2ccccc2)c3ccc(cc13)c4cccc(F)c4	1845	2
2007665	predicted	4.41275	2.98341881815853	inhibitor	molregno	2007665	Cc1c(Cc2ncccc2S(=O)(=O)c3ccccc3)c4cc(F)ccc4n1CC(=O)O	11118	2
2007664	predicted	4.41275	2.98341881815853	inhibitor	molregno	2007664	Cc1c(Cc2ccncc2S(=O)(=O)c3ccccc3)c4cc(F)ccc4n1CC(=O)O	11118	2
1000960	actual	3	5.21260809288144	enhancer	molregno	1000960	[Cl-].Fc1ccc(cc1)c2c[n+](CC(=O)Nc3nc(cs3)c4ccccc4)c5CCCn25	6224	4
77329	predicted	4.67791549835725	3.56325390794062	inhibitor	molregno	77329	O[C@@H]1[C@@H](Cc2ccccc2)COc3cc(ccc13)c4ccc(F)cc4C(=O)O	292	3
374755	predicted	3.02645369805433	5.46904507029378	enhancer	molregno	374755	[I-].CN1c2ccccc2c3c4c1cccc4c5ccc(NC(=O)C)cc5[n+]3C	2855	3
236791	predicted	3.05932791512503	5.51499053940948	enhancer	molregno	236791	Cc1cc(N)c2cc(NC(=O)c3ccccc3c4ccccc4)ccc2n1	2007	2
1202188	predicted	3.38359274556366	7.6405716122201	enhancer	molregno	1202188	CN(\C(=N/O)\c1cccnc1Oc2ccc3ccccc3c2)c4ccccc4	7708	2
2043518	predicted	6.6325	2.81297654057297	inhibitor	molregno	2043518	OC(=O)c1ccc2nc(c(NCCc3ccccc3)nc2c1)c4ccccc4	11311	2
1370431	predicted	3.05866710839296	4.98327648344835	enhancer	molregno	1370431	O=C(Nc1cccc(c1)C(=O)N2CCCC2c3nc4ccccc4s3)c5cccs5	8668	2
1950625	predicted	3	5.33120006849548	enhancer	molregno	1950625	COc1ccc(cc1)\C(=C/c2ccncc2)\C(=O)N3CC(=O)Nc4ccccc34	10765	3
1029538	actual	3	5.26884531229258	enhancer	molregno	1029538	COc1ccccc1NC(=O)CN2C=CN(C(=O)C2=O)c3cccc4ccccc34	5149	3
2046283	predicted	5.04914805086087	2.82577200883606	inhibitor	molregno	2046283	COc1cc(ncn1)c2ccc(cc2)N(Cc3ccsc3)C(=O)c4ccc(O)cc4O	11335	2
7614	predicted	4.4411620598103	2.47152293870466	inhibitor	molregno	7614	OC(=O)C(CC#Cc1ccccc1)NS(=O)(=O)c2ccc(cc2)N=Nc3ccccc3	347	5
915215	actual	3	5.14017870316504	enhancer	molregno	915215	COc1ccc(NC(=O)c2ccc3C(=O)N(Cc4cccnc4)C(=O)c3c2)c(OC)c1	2313	5
535954	predicted	3.01151381774451	5.30334045031611	enhancer	molregno	535954	C1Cc2ccccc2CN1c3cc(nc(n3)c4ccncc4)c5cccnc5	3914	4
563770	predicted	3.51883736043171	4.98280416524662	enhancer	molregno	563770	Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4cn5ccccc5n4)cc3	3852	2
1967572	predicted	3.0378930706945	5.47901511747083	enhancer	molregno	1967572	Cc1cc(ccn1)c2cccc(OCC(=O)Nc3ccc(cn3)c4cnccn4)c2	10856	2
1515100	predicted	3.03892135362528	5.50019554007722	enhancer	molregno	1515100	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ccnc34)c5occn5	3061	2
2016702	predicted	3.04793036574209	5.27491855048723	enhancer	molregno	2016702	O=C(N1CCOCC1)c2nn(c3cccc(c3)c4nocn4)c5c2CS(=O)(=O)c6ccccc56	10946	9
2004399	predicted	3.22046654217239	6.37451354450481	enhancer	molregno	2004399	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4onc(C)c4c3)c2)c5cncnc15	11068	2
1510680	predicted	3.19542141979129	6.60038650387876	enhancer	molregno	1510680	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ncnc34)c5cnccn5	3061	2
1510682	predicted	3.18093157963491	7.00515054650267	enhancer	molregno	1510682	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ncnc34)c5cncnc5	3061	2
1510681	predicted	3.18093157963491	7.00515054650267	enhancer	molregno	1510681	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ncnc34)c5ccnnc5	3061	2
2017850	predicted	3.9865	6.5174843711509	enhancer	molregno	2017850	Nc1ncc(cn1)c2ccc(cn2)C3(CCC3)c4noc(n4)c5ccc(nc5)n6ccnc6	11019	2
1974380	predicted	3.15278491229497	7.32656613410816	enhancer	molregno	1974380	O=C(N1CCn2cnnc2C1)c3cc4cc(Nc5nccc(n5)c6ccccn6)ccc4[nH]3	2415	2
1698812	predicted	3.00011215071216	5.19168182572302	enhancer	molregno	1698812	COc1ccc(cc1)C2=C\C(=N/c3ccc(C)cc3)\c4ccccc4O2	5069	19
1843697	predicted	4.31666105119057	3.1743291218448	inhibitor	molregno	1843697	OC(=O)c1c(CCOc2cccc3ccccc23)c4cccc5SCCn1c45	10079	3
1445999	predicted	4.51334270725055	3.33084531110724	inhibitor	molregno	1445999	COc1ccc(cc1)c2oc3cc(CCc4cccc(c4)C(=O)O)ccc3n2	8854	2
1446002	predicted	5.1450994123577	2.24189679785731	inhibitor	molregno	1446002	OC(=O)c1c(O)cc(O)cc1CCc2ccc(Cc3oc4ccccc4n3)cc2	8855	2
275779	predicted	4.48295549708373	2.42310977862529	inhibitor	molregno	275779	CC(C(=O)c1ccc2ccccc2c1)(c3cccc4ccccc34)P(=O)(O)O	2101	2
2020973	predicted	4.33719738913735	2.94186126989942	inhibitor	molregno	2020973	COc1ccc(nc1c2ccc(F)cc2C)C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl	11132	2
2020977	predicted	4.33719738913735	2.94186126989942	inhibitor	molregno	2020977	COc1ccc(nc1c2ccc(F)c(C)c2)C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl	11132	2
2020999	predicted	4.33719738913735	2.94186126989942	inhibitor	molregno	2020999	COc1ccc(nc1c2cccc(F)c2C)C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl	11132	2
2016047	predicted	4.33719738913735	2.94186126989942	inhibitor	molregno	2016047	COc1ccc(nc1c2ccc(Cl)c(F)c2)C(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3	11132	2
2015989	predicted	4.63859941235771	2.88356604800462	inhibitor	molregno	2015989	COc1ccc(nc1c2ccc(F)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3	11132	2
2016046	predicted	4.63859941235771	2.55565548048677	inhibitor	molregno	2016046	COc1ccc(nc1c2cc(Cl)ccc2F)C(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3	11132	2
2016142	predicted	4.63859941235771	2.55565548048677	inhibitor	molregno	2016142	COc1ccc(nc1c2ccc(F)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)c3ccccc3C	11132	2
2020935	predicted	4.63859941235771	2.55565548048677	inhibitor	molregno	2020935	COc1ncc(cc1c2ccc(F)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)c3ccccc3C	11132	2
2016121	predicted	4.63859941235771	2.35323619967248	inhibitor	molregno	2016121	COc1ccc(nc1c2cccc(C)c2Cl)C(=O)N[C@@H](CC(=O)O)c3ccccc3F	11132	2
2020975	predicted	4.33719738913735	2.94186126989942	inhibitor	molregno	2020975	COc1ccc(nc1c2ccc(C)c(F)c2)C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl	11132	2
2020980	predicted	4.33719738913735	2.94186126989942	inhibitor	molregno	2020980	COc1ccc(nc1c2cc(F)ccc2C)C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl	11132	2
2016116	predicted	4.63859941235771	2.35323619967248	inhibitor	molregno	2016116	COc1ccc(nc1c2cc(C)ccc2Cl)C(=O)N[C@@H](CC(=O)O)c3ccccc3F	11132	2
2016191	predicted	4.33719738913735	2.15081691885818	inhibitor	molregno	2016191	COc1ncc(cc1c2ccc(F)cc2C)C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl	11132	2
1173676	predicted	3.00240533167674	5.02470822556393	enhancer	molregno	1173676	Clc1ccccc1NC(=O)N2CCC(CC2)c3onc(n3)c4ccc5ccccc5n4	7620	7
1173703	predicted	3	5.57722082559345	enhancer	molregno	1173703	Clc1ccccc1NC(=O)N2CCC(CC2)c3onc(n3)c4cnc5ccccc5c4	7620	2
1969903	predicted	4.84712708242875	2.25141708518113	inhibitor	molregno	1969903	OC(=O)CC(CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c3ccc(O)cc3	3763	3
36501	predicted	3.18655932061745	5.04708168270237	enhancer	molregno	36501	NCc1ccc2[nH]c(cc2c1)C(Cc3ccccc3F)c4ccccc4F	2068	2
600961	predicted	3.00925671455185	5.69404250895244	enhancer	molregno	600961	Fc1ccc2occ(CCN3CCC(=CC3)c4c[nH]c5ccc(F)cc45)c2c1	1473	3
626976	predicted	3.00381312421339	5.13962428592313	enhancer	molregno	626976	COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCc3ccc(F)c(F)c3)C	2950	3
1623983	predicted	3	5.04118255639584	enhancer	molregno	1623983	OC(c1ccc(cc1)N2CCN(C[C@@H]2c3ccccc3)S(=O)(=O)c4cccs4)(C(F)(F)F)C(F)(F)F	9496	2
457944	predicted	4.39591808333535	3.4474341488291	inhibitor	molregno	457944	CN1CC(C1)c2ccc3c(c4ccncc4)c([nH]c3c2)c5ccc(F)cc5	3407	5
552752	predicted	4.39247718523608	3.34248693924558	inhibitor	molregno	552752	Cl.COc1ccccc1N2CCN(CC2)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5nccs5	1849	2
552752	predicted	4.39247718523608	3.34248693924558	inhibitor	molregno	552752	Cl.COc1ccccc1N2CCN(CC2)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)c5nccs5	1849	2
164697	predicted	3.68130904137004	5.12023287502733	enhancer	molregno	164697	O[C@@H](CC(=O)O)CP(=O)(O)C#CC1=C(c2ccc(F)cc2)c3ccccc3C14CC4	859	2
1974176	predicted	3.15278491229497	6.17393051293288	enhancer	molregno	1974176	CC(C)(C)n1c(nc2cc(ccc12)c3cnc(N)nc3)c4nc(ccc4n5cncn5)C#N	10950	2
1974201	predicted	3.15278491229497	6.17393051293288	enhancer	molregno	1974201	CC(C)(C)n1c(nc2cc(ccc12)c3cnc(N)nc3)c4cc(cnc4n5cncn5)C#N	10950	2
955749	actual	3	6.38021124171161	enhancer	molregno	955749	Cc1ccc(CN2C(=O)CN=C(c3ccccc3)c4ccccc24)cc1	5841	7
1227229	predicted	3	6.34623203189508	enhancer	molregno	1227229	Cc1cccc(CN2C(=O)CN=C(c3ccccc3)c4ccccc24)c1	5841	2
532853	predicted	4.95983201953293	2.47047188744596	inhibitor	molregno	532853	Cc1ccc(cc1C)c2cnc3[nH]cc(c4ccc(C(=O)O)c(C)c4)c3c2.OC(=O)C(F)(F)F	3973	3
952880	predicted	3.00470930474323	5.08234262545681	enhancer	molregno	952880	O=C(COc1ccc(cc1)c2ccc(cc2)C#N)NCCc3ccccc3	6371	9
1002482	predicted	3	5.01777741290673	enhancer	molregno	1002482	COc1cccc(c1O)c2nc(Oc3cccc(C)c3C)c4ccccc4n2	3385	3
322208	predicted	4.39083958342857	2.73261542545198	inhibitor	molregno	322208	COc1ccc(NC(=O)Nc2ccc(cc2)C(=O)\C=C\c3ccccc3)cc1	2508	2
2050987	predicted	4.53811363324684	3.07949862662454	inhibitor	molregno	2050987	CS(=O)(=O)c1ccc(cc1)C2=NN(C(C2)c3ccccc3)c4ccc(cc4)C(=O)O	2558	4
1562701	predicted	3.25036304814452	4.98980601021905	enhancer	molregno	1562701	O=C1N(CCNCCOc2ccc3OCOc3c2)C(=O)c4cccc5cccc1c45	9227	3
336988	predicted	3	5.30725301610644	enhancer	molregno	336988	Cc1ccc(cc1)N2C(C(=O)N(C2=S)c3ccc(C)cc3)c4ccccc4	2596	3
147977	predicted	3.2892625009047	5.20531115226335	enhancer	molregno	147977	[Cl-].C1C2c3ccccc3C(c4cccc[n+]24)C1(c5cc[nH]c5)c6cc[nH]c6	582	9
898384	predicted	3.01111837883838	5.98881686949888	enhancer	molregno	898384	Cc1ccc(Nc2c(nc3cc(C)ccn23)c4c[nH]c5ccccc45)cc1	4680	19
868145	predicted	3.38714592072253	5.9303985118955	enhancer	molregno	868145	Cc1ccccc1Nc2c(nc3cccc(C)n23)c4c[nH]c5ccccc45	4680	9
1830575	predicted	3.17310978429427	7.62749675172972	enhancer	molregno	1830575	CCc1ccc2nc3ccccc3c(NCc4nc5ccccc5[nH]4)c2c1	4349	3
780513	predicted	3.117	5.74040174413026	enhancer	molregno	780513	Cc1nc2C=CN(Cc3cccnc3)C(=O)c2cc1C(=O)NCc4ccccc4	4935	3
966331	actual	3	4.98262590393058	enhancer	molregno	966331	Cc1cccc(c1)n2c(Cc3ccccc3)nnc2SCc4ccc(cc4)[N+](=O)[O-]	5862	14
1218479	predicted	3.00961076468267	5.10373325883783	enhancer	molregno	1218479	COc1cccc(c1)c2cnc3c(NC=O)cc(cn23)c4cccc(NC(=O)C)c4	7878	6
792546	actual	5.201	2.00043451177402	inhibitor	molregno	792546	CN(CC(=O)Nc1cccc2ccccc12)C(=O)c3ccc(NC(=O)CC#N)cc3	4636	3
1988025	predicted	3	5.08271317899279	enhancer	molregno	1988025	Nc1nccn2c(nc(c3ccc(Oc4ccc5OCOc5c4)cc3)c12)C6CCC6	7432	2
824635	actual	3	5.34748739690298	enhancer	molregno	824635	Cc1ccc(cc1C)S(=O)(=O)c2c(N)n(Cc3occc3)c4nc5ccccc5nc24	4834	28
844774	actual	3	8.99995656838041	enhancer	molregno	844774	COc1ccc(CNC(=O)CN(C(=O)c2csnn2)c3cccc4ccccc34)cc1	6549	3
759731	actual	5.754	2.00043451177402	inhibitor	molregno	759731	CC1=NN(C(=O)C1\C=C/2\C(=O)NC(=O)N(C2=O)c3cc(C)cc(C)c3)c4ccccc4	6314	9
232272	predicted	3	5.1049515504946	enhancer	molregno	232272	ONC(=O)C1Cc2ccccc2CN1S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5	156	3
88579	predicted	3	5.1049515504946	enhancer	molregno	88579	ONC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5	156	2
1574666	predicted	3.812875	5.25904505829373	enhancer	molregno	1574666	Nc1ncnc2c1c3cc(ccc3n2[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c5oc6ccccc6c5	3125	6
855047	actual	4.81	2.00043451177402	inhibitor	molregno	855047	CN(C)S(=O)(=O)c1cccc(c1)c2nn(cc2\C=C\3/SC(=S)N(CC(=O)O)C3=O)c4ccccc4	5760	25
1967573	predicted	3.22381616237	5.06301992589946	enhancer	molregno	1967573	Cc1cc(ccn1)c2cccc(NCC(=O)Nc3ccc(cn3)c4cnccn4)c2	10856	2
1967587	predicted	3.43147651955278	5.35081926756741	enhancer	molregno	1967587	Cc1cc(ccn1)c2ccc(NCC(=O)Nc3ccc(cn3)c4cnccn4)cc2	10856	6
1211136	actual	3	5.03476210625921	enhancer	molregno	1211136	O=C(Nc1ccc2nc(c3ccccn3)c(nc2c1)c4ccccn4)N5CCOCC5	5269	4
1510684	predicted	3.18093157963491	6.52227521668166	enhancer	molregno	1510684	Cc1cc(on1)c2ncnc3c(c[nH]c23)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5	3061	2
625724	predicted	4.34833147972304	2.51247307160465	inhibitor	molregno	625724	Cn1nc(C(=O)N)c2CCc3cnc(Nc4ccccc4Sc5ccccc5)nc3c12	4254	8
1999417	predicted	3.09948500216801	6.04369293705577	enhancer	molregno	1999417	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4[nH]nc(C)c4c3)c2)c5cncnc15	11068	2
1999403	predicted	3.09948500216801	5.88076424461175	enhancer	molregno	1999403	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3c(C)nc4ncccn34)c2)c5cncnc15	11110	2
2022363	predicted	3.18513429103709	5.75117811348432	enhancer	molregno	2022363	Nc1ncc(cc1C#N)c2ccc(cn2)C3(CCC3)c4noc(n4)c5cnn(c5)C6COC6	11021	2
66329	predicted	3.1053372024509	5.08589652339423	enhancer	molregno	66329	Oc1cccc2Cc3ccc(CCCc4ccccc4)c(O)c3C(=O)c12	2276	3
178936	predicted	3.1053372024509	5.15757041656945	enhancer	molregno	178936	Oc1cccc2C(CCCc3ccccc3)c4cccc(O)c4C(=O)c12	2300	2
2027210	predicted	3.3975026387236	5.33914609802184	enhancer	molregno	2027210	OC(=O)[C@@H]1NC2(CCCCC2)[C@]3([C@H]1c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)ccc35	9572	2
1955906	predicted	3.05629100976647	7.35128569463596	enhancer	molregno	1955906	Clc1ccc(cc1)c2ccc(nc2)C#Cc3ccc(OCCN4CCCC4)nn3	10786	2
1289536	predicted	3	5.08915042274274	enhancer	molregno	1289536	NC(COc1cc(C=Cc2ccncc2)cnc1Cl)Cc3c[nH]c4ccccc34	8459	17
1348769	predicted	4.7315025206194	2.70025561599324	inhibitor	molregno	1348769	CC(C)[C@H](NC(=O)c1onc(c1)c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)C(=O)O	8560	2
2019136	predicted	4.62744001071495	2.61191296842319	inhibitor	molregno	2019136	Cc1cc(ccc1C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)C(F)(F)F	11040	2
907490	predicted	3.00785741681068	5.75117811348432	enhancer	molregno	907490	Cc1ccc2c(CNCc3cccs3)c(C(=O)O)n(Cc4ccc(F)cc4)c2c1	6214	7
1209821	actual	3	4.98262590393058	enhancer	molregno	1209821	CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)C3CN(C(=O)C3)c4ccc(F)cc4)s2)cc1	5592	2
587803	predicted	4.66180823539295	3.55911651559892	inhibitor	molregno	587803	CCN1\C(=C\c2ccc3ccccc3[n+]2CC)\Sc4sc5ccccc5c14	4115	4
587803	predicted	4.66180823539295	3.55911651559892	inhibitor	molregno	587803	CCN1\C(=C\c2ccc3ccccc3[n+]2CC)\Sc4sc5ccccc5c14	4115	4
583855	predicted	4.67667126067363	3.44724256785761	inhibitor	molregno	583855	CCN1\C(=C\c2ccc3cc(C)ccc3[n+]2C)\Sc4ccc5ccsc5c14	4103	3
583855	predicted	4.67667126067363	3.44724256785761	inhibitor	molregno	583855	CCN1\C(=C\c2ccc3cc(C)ccc3[n+]2C)\Sc4ccc5ccsc5c14	4103	3
553506	predicted	3.02300066962833	5.87190655237177	enhancer	molregno	553506	Cl.CC(=O)NC1(C2=NCCCN2c3ccccc13)c4ccc5ccccc5c4	1228	2
716908	predicted	3.5979944376652	5.06250502017298	enhancer	molregno	716908	Cn1c2CCNCc2c3ccc(cc13)N4C=CC(=CC4=O)c5ccccc5	4626	2
283215	predicted	4.32855715978754	3.73862380033317	inhibitor	molregno	283215	Nc1nc2cc3C(CCCc3cc2[nH]1)Sc4ccc(cc4)S(=O)(=O)c5ccccc5	1211	6
1203318	predicted	3	6.5211943075347	enhancer	molregno	1203318	Cc1ccc(\C(=N\O)\N2CCCC2)c(Oc3ccc4oc5ccccc5c4c3)n1	7704	2
753754	actual	3	5.86530142610254	enhancer	molregno	753754	CN(CCC#N)C(=O)COC(=O)[C@H](Cc1ccccc1)N2C(=O)c3ccccc3C2=O	5827	4
219371	predicted	4.40534962201163	3.45063974191054	inhibitor	molregno	219371	CCC(C1=C(O)C2=C(CCC2)OC1=O)c3cccc(NS(=O)(=O)c4ccc(cn4)C#N)c3	1912	2
647083	predicted	4.66035189439451	3.35431627423887	inhibitor	molregno	647083	[Na+].COc1cc2N[C@H]([C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ncccc5c4)S(=O)(=O)[O-]	4409	2
1973665	predicted	3.18727411853656	4.99914330558404	enhancer	molregno	1973665	Cc1ncnc(c2cccc(c2)C(=O)N3CCOCC3)c1C#Cc4ccc(N)nc4	10901	3
352980	predicted	3.10456474501546	5.28259753039025	enhancer	molregno	352980	Nc1nc(N)c(c(COCc2ccccc2)n1)c3ccc(NC(=O)c4ccsc4)cc3	2692	2
1173675	predicted	3.00114393726401	5.10790692261006	enhancer	molregno	1173675	COc1ccccc1NC(=O)N2CCC(C2)c3onc(n3)c4ccc5ccccc5n4	7621	3
1334648	predicted	4.58817470617885	2.75637469589236	inhibitor	molregno	1334648	COc1ccc(NC(=O)N2CCc3nc([nH]c3C2)C4=Cc5ccccc5NC4=O)cc1	8493	2
564978	predicted	3.37202915975528	5.05642784815435	enhancer	molregno	564978	NC(=O)c1ccc2c(c1)nc(Nc3ccc(cc3)S(=O)(=O)N)n2C4(CC4)c5ccccc5	3797	4
2025750	predicted	4.5892337453751	4.96994641644658	both	molregno	2025750	CNC(=O)c1c(nc2c3cc(ccc3OCCn12)C#CC(C)(O)c4ccccn4)C(=O)N	11185	2
2029852	predicted	4.43970488772663	4.96994641644658	both	molregno	2029852	CNC(=O)c1c(nc2c3cc(ccc3OCCn12)C#C[C@](C)(O)c4ccccn4)C(=O)N	11185	2
913091	actual	3	6.12338490853968	enhancer	molregno	913091	Cc1ccc(cc1S(=O)(=O)N)c2nnc(Nc3ccc(OCC(=O)N)cc3)c4ccccc24	5796	6
388260	predicted	3.04360602492205	5.02908281815911	enhancer	molregno	388260	COc1cc2C(=O)N(CCCN=[N+]=[N-])C3=C(C(=O)c4cc(NC(=O)C)ccc34)c2cc1OC	2944	9
373639	predicted	4.68886377983641	3.05083494397801	inhibitor	molregno	373639	CC1=NN(C(=O)C1N=Nc2ccc(c(C)c2)S(=O)(=O)Nc3ccccc3)c4ccc(cc4)S(=O)(=O)O	2853	2
1991610	predicted	3.06719716742894	5.57402194447393	enhancer	molregno	1991610	Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)N[C@@H](CO)c4cccc5cc[nH]c45)ncc23	9135	2
1991609	predicted	3.06719716742894	5.57402194447393	enhancer	molregno	1991609	Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)N[C@H](CO)c4cccc5cc[nH]c45)ncc23	9135	2
1845950	predicted	4.34152350834887	3.38737814221762	inhibitor	molregno	1845950	OC(=O)C(F)(F)F.O=S(=O)(NC1CCN(CC1)c2ccnc(Nc3cccc(c3)C#N)n2)c4cccc(c4)C#N	10084	5
1750028	predicted	3.04662937392326	4.99075634531786	enhancer	molregno	1750028	O=S1(=O)CCN(CC1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2	9748	2
1510690	predicted	3.35891532501001	5.50019554007722	enhancer	molregno	1510690	Cc1cnn(c1)c2ncnc3c(c[nH]c23)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5	3061	2
1515086	predicted	3.18093157963491	6.21704218581457	enhancer	molregno	1515086	C[C@@H]1CN(CCN1C(=O)c2ccccc2)C(=O)C(=O)c3c[nH]c4c(ccnc34)n5nccn5	4060	3
1510691	predicted	3.17444468736403	7.55111548405484	enhancer	molregno	1510691	Cc1ccn(n1)c2ncnc3c(c[nH]c23)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5	3061	4
119368	actual	3	5	enhancer	molregno	119368	CCCn1c(C)c(C(=O)c2cccc3ccccc23)c4ccccc14	1694	26
1759347	predicted	3.11210684426895	5.00293489831	enhancer	molregno	1759347	COC(=O)c1ccc(cc1)c2ccc(CC(=O)NCc3ccccc3)cc2	9830	2
1950944	predicted	4.2825	2.39049127373797	inhibitor	molregno	1950944	Cc1cc(ccc1O)c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2	3055	2
1950986	predicted	4.2825	2.39049127373797	inhibitor	molregno	1950986	Cc1cc(O)ccc1c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc2	3055	2
646247	predicted	3	5.20710571297304	enhancer	molregno	646247	COc1ccc(\C=N\c2ccc(cc2)C(=O)c3ccc(OC)cc3OC)cc1	540	2
1004364	actual	4.993	2.00043451177402	inhibitor	molregno	1004364	COc1cc(NC(=O)C(c2ccccc2)c3ccccc3)c(cc1OC)C(=O)O	6643	6
497056	predicted	3.23713328167919	5.56239299876428	enhancer	molregno	497056	CN(C)C\C=C(/c1ccc(Br)cc1)\c2ccc(cc2)c3ccccc3	3663	2
91063	predicted	3.15107526975295	5.05416984338505	enhancer	molregno	91063	Clc1ccc(\C=C\2/CN3C4CCC3C(COc5ccc(I)cc5)C2C4)cc1Cl	2254	4
1968786	predicted	3.06166808333535	5.35920055510729	enhancer	molregno	1968786	Cc1ncn(n1)c2cc(Cl)c(C(=O)N[C@]3(C)CCc4nn5c(C)ccc(O)c5c4C3)c(Cl)c2	10866	3
1204010	predicted	3.01322684902717	5.05043350833566	enhancer	molregno	1204010	FC(F)(F)c1ccc(nc1)N2CCC(CC2)NC(c3ccc(Cl)cc3)c4cccnc4	7740	3
975539	actual	3	8.99995656838041	enhancer	molregno	975539	Clc1ccc(COc2ccccc2C(=O)N3CCN(CC3)c4ccccn4)cc1	5839	5
913655	actual	3	5.0871501757189	enhancer	molregno	913655	COc1ccc(OC)c(c1)C2CC(=O)N3CN(CSC3=C2C#N)c4cccc(Cl)c4C	4125	32
863697	actual	3	5.41017446508905	enhancer	molregno	863697	OC(CNCc1ccc(Cl)cc1)COc2ccc(cc2)C(=O)c3ccccc3.OC(=O)C(=O)O	5813	12
432589	predicted	3.30870343169518	5.16271784487705	enhancer	molregno	432589	Fc1ccc2cc(CN3CCC(CC3)NC(=O)c4ccccc4F)ccc2c1	3253	2
1988532	predicted	3.26803780981081	5.15832952145377	enhancer	molregno	1988532	C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c3c(F)cccc3c4ncccn4	11274	3
53479	predicted	3.37783699673758	5.39760168517587	enhancer	molregno	53479	CN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)N4CC4c5ccc(F)cc5	1981	12
161829	predicted	3.05149429630902	5.1165483781322	enhancer	molregno	161829	CC1=CN=C(NCC(F)(F)c2ccccc2)C(=O)N1CC(=O)NCc3ccc4c(N)noc4c3	1495	2
386553	predicted	3.0416164707859	5.28825031084015	enhancer	molregno	386553	CC(C)c1ccc(Cn2ccc3nc(nc3c2)c4cc(C)ccc4F)cc1	2784	4
386474	predicted	3.0416164707859	5.28825031084015	enhancer	molregno	386474	CC(C)(C)c1ccc(Cn2ccc3nc(nc3c2)c4ccccc4F)cc1	2784	4
417478	predicted	3.20084018798344	5.03939868005335	enhancer	molregno	417478	Fc1ccc2C(CC=C)C(CCc2c1)NC(=O)Nc3cccc4cnccc34	3137	2
2026584	predicted	3.12266651616192	5.00284912989195	enhancer	molregno	2026584	Cc1nc2ccc(nc2n3c(nnc13)c4cc(ccc4F)C5(O)CCOCC5)C6CC6	11234	3
2029874	predicted	3.45838915229969	5.32631802986044	enhancer	molregno	2029874	CC(C)(O)C#Cc1cc2c(cc1F)C3CC(C3)n4c2nc(C(=O)N)c4C(O)c5ccn[nH]5	11196	2
1427664	predicted	4.44466026640342	2.41979752370284	inhibitor	molregno	1427664	Cc1ccccc1c2cccc(CNc3ccc(CCC(=O)O)c(F)c3)c2	8794	3
1361017	predicted	3.70417497828853	5.40620344206373	enhancer	molregno	1361017	Cc1ccc(cc1)C(Nc2ccccc2)c3c(C)[nH]c4ccccc34	4197	3
1220085	predicted	3.07494117084685	5.52889316381219	enhancer	molregno	1220085	COc1ccc(cc1OC)c2nc3ccc(C)cn3c2Cc4ccccc4	7870	7
1341845	predicted	3.08403430622277	5.02314036910479	enhancer	molregno	1341845	CC(C)CCN1C=CC(=C(C#N)C1=O)c2ccc(Oc3ccccc3)cc2	8506	5
879273	actual	3	8.99995656838041	enhancer	molregno	879273	Cc1cc2ccccc2n1CCNC(=O)COc3ccc4ccccc4c3	5011	14
1107957	predicted	3.06168461660832	5.12265495553922	enhancer	molregno	1107957	COc1ccc2c(CNCc3cccs3)c(C(=O)O)n(Cc4ccccc4)c2c1	6214	4
855671	actual	3	5.30756086282294	enhancer	molregno	855671	O=C(COc1ccc(cc1)c2ccccc2)N3CCN(CC3)C(=O)c4cccs4	4936	10
893339	actual	3	5	enhancer	molregno	893339	COc1cc(ccc1OCc2ccccc2)C(=O)Nc3ccc(NC(=O)C)cc3	2872	6
208339	predicted	4.283642595191	2.95698185427055	inhibitor	molregno	208339	[Li+].[Li+].[O-]C(=O)CCSC(SCCC(=O)[O-])c1cccc(NC(=O)c2ccc3ccccc3n2)c1	1028	2
201802	predicted	3.18356550252293	4.99723550821735	enhancer	molregno	201802	CC[C@@]1(O)C(=O)OCC2=C1C=C3N(C(OCCOC)c4cc5cc(O)ccc5nc34)C2=O	801	8
2045629	predicted	3.16816026640342	5.32277773258306	enhancer	molregno	2045629	Cc1nc(N[C@@H]2CCCc3ccccc23)cc(n1)c4cccc5cc[nH]c45	11337	2
2045620	predicted	3.16816026640342	5.32277773258306	enhancer	molregno	2045620	Cc1nc(N[C@@H]2CCCc3ccccc23)cc(n1)c4cccc5[nH]ccc45	11337	2
2032965	predicted	3.64475	5.26726492867964	enhancer	molregno	2032965	Cc1cnc2nc(c3ccc(cc3)C4(N)CCC4)c(c5ccccc5)n2c1	10899	3
1250503	predicted	3.81828281053348	5.69365101240279	enhancer	molregno	1250503	C1CN(CCN1)c2ccc(cc2)c3c[nH]c4ccc(cc34)c5ccccn5	7925	4
1250501	predicted	3.82209593474686	5.69365101240279	enhancer	molregno	1250501	C1CN(CCN1)c2ccc(cc2)c3c[nH]c4ccc(cc34)c5cccnc5	7925	4
1300648	predicted	3	5.23430283465928	enhancer	molregno	1300648	Cn1cc(C(CN)c2cncc(C=Cc3ccncc3)c2)c4ccccc14	8460	23
175775	predicted	3.69696968632009	5.06984079687379	enhancer	molregno	175775	C1CN(CCN1)c2ccc(Nc3c4ccccc4nc5ccccc35)cc2	1607	2
1250502	predicted	3.87977841786674	5.69365101240279	enhancer	molregno	1250502	C1CN(CCN1)c2ccc(cc2)c3c[nH]c4ccc(cc34)c5ccncc5	7925	4
2036473	predicted	3.08928207989072	5.26755599745461	enhancer	molregno	2036473	Nc1ccn2c(c3ccccc3)c(nc2c1)c4ccc(cc4)C5(N)CCC5	10899	3
1520135	predicted	3.28445577538574	5.11260403838207	enhancer	molregno	1520135	Nc1nccn2c(nc(c3ccc(Cc4ccccc4)cc3)c12)C5CCC5	7432	2
1303553	predicted	3.09256714551855	5.03972269987273	enhancer	molregno	1303553	Cl.CN(C)CCNC(=O)c1cccc2c3ccccc3c(nc12)c4ccncc4	1946	7
1055284	predicted	3.00849184406887	5.90926013583455	enhancer	molregno	1055284	Cc1cc(CC=C)cc(C)c1Oc2ccc(N)c(Nc3ccc(cc3)C#N)n2	7076	4
295394	predicted	4.35858201953293	4.01754592498566	inhibitor	molregno	295394	OC(=O)c1ccc2c(c1)nc(c3c[nH]nc3c4ccccc4)n2C5CCCCC5	287	2
175204	predicted	5.17892479999709	3.85290686882181	inhibitor	molregno	175204	CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)C)cc3)c4ccccc4[n+](C)c2c1	2165	2
175255	predicted	5.17892479999709	3.85290686882181	inhibitor	molregno	175255	CC(=O)Nc1ccc2c(c1)c(Nc3ccc(NS(=O)(=O)C)cc3)c4ccccc4[n+]2C	2165	2
930782	actual	3	5.01737409606942	enhancer	molregno	930782	CNC(=O)c1c(C)nc(SCC(=O)NCc2ccc(OC)cc2)c(C#N)c1c3occc3	6482	3
315735	predicted	3	5.2646162312904	enhancer	molregno	315735	CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(cc4)S(=O)(=O)C)c23)cc1	2449	3
849623	predicted	3.14881454088207	5.97784820074859	enhancer	molregno	849623	O=C(NCc1cccnc1)C(NS(=O)(=O)c2ccc3NC(=O)CCc3c2)c4ccccc4	6622	2
897133	predicted	4.32941148675924	3.04879801697522	inhibitor	molregno	897133	COc1ccc(cc1)C(=O)Oc2ccc(cc2)C(c3c(C)n[nH]c3O)c4c(C)n[nH]c4O	6290	6
1034881	predicted	4.32684343128958	2.6400103154336	inhibitor	molregno	1034881	COc1ccccc1C(=O)Oc2ccc(cc2)C(c3c(C)n[nH]c3O)c4c(C)n[nH]c4O	6290	8
953667	actual	3	8.99995656838041	enhancer	molregno	953667	Cc1ccccc1C(=O)N2CCN(CC2)c3ccc(NC(=O)c4oc(cc4)[N+](=O)[O-])cc3	6376	17
1013011	predicted	3.12438168192591	5.63042183371188	enhancer	molregno	1013011	O=C(CCC(=O)N(CC(=O)NCc1occc1)c2ccc3OCOc3c2)Nc4ccccn4	6934	2
1410691	actual	3	5.2498774732166	enhancer	molregno	1410691	CN(CC(=O)Nc1ccc(C)cc1)C(=O)c2ccc(NS(=O)(=O)c3cccc(c3)[N+](=O)[O-])cc2	4636	2
433151	predicted	4.36517611599014	2.40706042034501	inhibitor	molregno	433151	Cc1c(C)c2nc(cn2cc1c3ccc(cc3)C(=N)N)c4ccc(cc4)C(=N)N	3256	3
876065	actual	3	5.06963592814139	enhancer	molregno	876065	O=C(C(NS(=O)(=O)c1cccc2nsnc12)c3ccccc3)N4CCN(CC4)c5ccccn5	6827	7
1073274	predicted	3	6.01929205539129	enhancer	molregno	1073274	COC[C@@H]1CCCN1S(=O)(=O)c2ccc3N(Cc4cnnn4c5ccc(cc5)[N+](=O)[O-])C(=O)C(=O)c3c2	2770	2
2017828	predicted	4.28661265122878	3.83771407066344	inhibitor	molregno	2017828	Nc1ncc(cn1)c2ccc(cn2)C3(CCC3)c4noc(n4)c5ccc(NC6CC6)nc5	11019	2
1266002	predicted	3.25268357942658	5.29610495331931	enhancer	molregno	1266002	O=C1NC=Cc2c(Cc3nnc4ccc(nn34)c5cnn(c5)C6CCNCC6)cccc12	7970	2
1572170	predicted	3.07994494732923	4.98813804120758	enhancer	molregno	1572170	CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c4oc(cc34)c5cnc6cnccn56	9290	3
399088	predicted	3.03046477865447	5.86432411821529	enhancer	molregno	399088	CCOC(=O)CN1C(=O)N(Cc2nc3ccccc3n2CCn4cnnn4)c5ccccc5C1=O	2614	3
1584199	predicted	3.1935933683254	5.14549775903009	enhancer	molregno	1584199	COc1ccc(cc1OC)C2C[C@]34OO[C@](C)(C=C3C(=O)O2)C(O4)c5ccccc5	9357	7
1584204	predicted	3.03880547903873	5.18702514305636	enhancer	molregno	1584204	COc1ccc(cc1)C2O[C@]34CC(OC(=O)C3=C[C@@]2(C)OO4)c5cccc(OC)c5	9357	36
1142108	predicted	3.62089486475887	5.09253022978424	enhancer	molregno	1142108	Fc1ccc(cc1)C2=CCN(CCCCC3=Nc4c(Cl)cccc4C(=O)N3)CC2	7455	3
268827	predicted	3.02631037015867	5.42939679407037	enhancer	molregno	268827	CCOC(=O)N1CCC(CC1)N2C(=O)CN=C(c3ccccc3F)c4cc(Cl)ccc24	1834	2
1009229	actual	5.463	2.00043451177402	inhibitor	molregno	1009229	COc1cccc(c1)N2CCN(CC2)C(=O)c3oc(C[S+]([O-])c4ccc(Cl)cc4)cc3	606	10
1015229	predicted	4.84725	2.14713899590874	inhibitor	molregno	1015229	COc1cccc(c1)N2CCN(CC2)C(=O)c3oc(C[S+]([O-])c4cccc(Cl)c4)cc3	606	7
831623	actual	5.248	2.00043451177402	inhibitor	molregno	831623	COc1ccc(cc1)S(=O)(=O)Cc2oc(cc2)C(=O)N3CCN(CC3)c4ccc(Cl)cc4	606	15
2006277	predicted	4.33425	3.40068613595092	inhibitor	molregno	2006277	Clc1ccccc1c2nc3cccc4C(=O)N(CCn2c34)[C@@H]5CN6CCC5CC6	10968	2
992359	actual	3	5.30756086282294	enhancer	molregno	992359	CN(c1ccccc1)S(=O)(=O)c2cc(ccc2Cl)C(=O)N3CCN(CC3)c4ccccn4	5006	10
873293	predicted	3.0116934978483	5.32190611669208	enhancer	molregno	873293	CC1CN(CCN1c2cccc(C)c2)c3ncnc4c3cnn4c5ccc(Cl)cc5	4684	4
978774	predicted	3.02210777825956	4.9878436035432	enhancer	molregno	978774	Cc1ccc(cc1Cl)n2ncc3c(ncnc23)N4CCN(Cc5ccccc5)CC4	6352	2
2091241	predicted	4.30575	3.05567202367269	inhibitor	molregno	2091241	CNc1ncc2C=C(C(=O)N(CCCN)c2n1)c3ccc(cc3Cl)N4C=CC=C(C)C4=O	11615	2
1615511	predicted	4.28550068040152	3.48063153780243	inhibitor	molregno	1615511	Cl.CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4nc[nH]n4)c5ccc(Cl)cc5)cc2	9464	3
1094626	predicted	3.92055	5.20926301018012	enhancer	molregno	1094626	COc1ccc(cc1)c2noc(CCC(=O)N3CCN(CC3)c4ccc(cc4)C(F)(F)F)n2	7415	3
723551	predicted	3	5.03137067961218	enhancer	molregno	723551	COc1ccc2C3=NN(C(C3CCc2c1)c4cccc(F)c4)\C(=C\C(=O)C)\C	5202	11
954985	actual	3	5.34748739690298	enhancer	molregno	954985	COc1ccc2CCC3C(N(N=C3c2c1)\C(=C\C(=O)C)\C)c4ccc(F)cc4	5202	17
1360950	predicted	3.1707297740241	5.07174612804638	enhancer	molregno	1360950	COc1ccc(OCCF)c(CN(C(=O)C)c2cccnc2Oc3ccccc3)c1	8623	2
2034110	predicted	4.668	3.54116834454034	inhibitor	molregno	2034110	Nc1cnc(cn1)c2ccc(cc2F)c3ccccc3C(=O)NC4CCC(O)CC4	11222	2
52887	predicted	3.37783699673758	5.39760168517587	enhancer	molregno	52887	CN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)N4CC4c5ccccc5	1981	12
220309	predicted	4.30690739610867	2.88424400864053	inhibitor	molregno	220309	COc1ccc(cc1)C2CN(CC2N)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5	1871	10
398345	predicted	4.31265756351575	3.01466993892694	inhibitor	molregno	398345	COc1ccc(cc1)[C@@H]2CN(C[C@@H]2N)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5	1871	2
220576	predicted	4.30690739610867	2.88424400864053	inhibitor	molregno	220576	COc1ccccc1C2CN(CC2N)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5	1871	10
398339	predicted	4.31265756351575	3.01466993892694	inhibitor	molregno	398339	COc1ccccc1[C@H]2CN(C[C@@H]2N)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5	1871	2
398340	predicted	4.31265756351575	3.01466993892694	inhibitor	molregno	398340	COc1ccccc1[C@@H]2CN(C[C@@H]2N)c3nc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5	1871	2
434414	predicted	4.28934941235771	3.39121661120491	inhibitor	molregno	434414	CS(=O)(=O)c1ccccc1c2ccc(N3CCCC(NS(=O)(=O)c4ccc(N)nc4)C3=O)c(F)c2	3243	2
576810	predicted	3.21394	5.2494048839023	enhancer	molregno	576810	CS(=O)(=O)Nc1ccc2NC(=NS(=O)(=O)c2c1)C3=C(O)C4(CCC4)CN(Cc5ccc(F)cc5)C3=O	4058	3
161984	predicted	3.10359690532377	5.0656618430542	enhancer	molregno	161984	CC1=CN=C(NCCc2ccc(F)cc2)C(=O)N1CC(=O)NCc3ccc4c(N)noc4c3	710	2
164805	predicted	4.32686600702896	3.18376264670446	inhibitor	molregno	164805	CC(C)n1c(C#CP(=O)(O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13	865	2
94143	predicted	3.30691567123224	5.12398322938133	enhancer	molregno	94143	CCn1c2ccccc2c3cc(NC(=O)CNCc4ccccc4)ccc13	2296	3
1573737	predicted	4.32035965246039	4.07576084028132	inhibitor	molregno	1573737	C[C@@]1(C[C@@H](Nc2ccc(cc12)C(=N)N)c3ccc(O)cc3)c4ccccc4	9277	2
448105	predicted	4.44082394715458	3.30330339503209	inhibitor	molregno	448105	O=C([C@@H]1C[C@@H](CN1)Nc2cccc3ccccc23)N4Cc5ccccc5C4	3604	5
448204	predicted	4.44082394715458	3.30330339503209	inhibitor	molregno	448204	O=C([C@@H]1C[C@H](CN1)Nc2ccc3ccccc3c2)N4Cc5ccccc5C4	3604	4
448107	predicted	4.44082394715458	3.30330339503209	inhibitor	molregno	448107	O=C([C@@H]1C[C@@H](CN1)Nc2ccc3ccccc3c2)N4Cc5ccccc5C4	3604	4
295134	predicted	4.40718143189064	2.98212200534895	inhibitor	molregno	295134	Cc1c([nH]c2ccccc12)c3nc4cc(ccc4n3C5CCCCC5)C(=O)O	287	2
1007841	actual	4.906	2.00043451177402	inhibitor	molregno	1007841	O=C(Cn1cccc1C(=O)c2ccccc2)N3CCN(CC3)c4ccccc4	6101	3
1176751	predicted	3.13066483545207	5.01254463837926	enhancer	molregno	1176751	O=C1C=C(OCc2ccccc2)C=CN1c3ccc4N(CCc4c3)C5CNC5	7652	2
1203071	predicted	3.10614805086087	5.86020939924155	enhancer	molregno	1203071	CCC(C)(C)N\C(=N/O)\c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	7718	2
1202267	predicted	3.15905544696954	5.91061259988327	enhancer	molregno	1202267	O\N=C(/NC1CCC1)\c2cccnc2Oc3ccccc3OCc4ccccc4	7698	2
493903	predicted	3.20919619839842	5.09128848252664	enhancer	molregno	493903	CN(C)Cc1ccccc1Sc2ccc(C)cc2NC(=O)c3ccc(cc3)[N+](=O)[O-]	3382	4
970400	actual	3	6.27875360095283	enhancer	molregno	970400	O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)Nc3cccc4ccccc34	5606	3
991033	actual	3	5.41017446508905	enhancer	molregno	991033	CCOC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c3cccc4cccnc34)c1	6097	8
535478	predicted	3.09256714551855	5.17233142792757	enhancer	molregno	535478	OC(=O)C(F)(F)F.C(N1CCCCC1)c2cccc(c2)c3csc(c3)c4nc5ccccc5[nH]4	3899	3
531604	predicted	3.09256714551855	5.01119416648116	enhancer	molregno	531604	OC(=O)C(F)(F)F.C(N1CCCCC1)c2cccc(c2)c3ccc(s3)c4nc5ccccc5[nH]4	3899	3
535116	predicted	3.08659899875363	5.26281576634738	enhancer	molregno	535116	C(N1CCCCC1)c2ccc(cc2)c3ccc(s3)c4nc5ccccc5[nH]4	3966	3
2074199	predicted	3.08011320152063	5.14228742913389	enhancer	molregno	2074199	Cn1cc(cn1)c2ccc(Cc3n[nH]c4ccc(cc34)C(=O)N5CC[C@H](O)C5)cc2	11445	3
2074200	predicted	3.02766932483426	5.05955984776388	enhancer	molregno	2074200	Cn1cc(cn1)c2ccc(Cc3n[nH]c4ccc(cc34)C(=O)N5CC[C@@H](O)C5)cc2	11445	39
194788	predicted	3.03367464347437	5.30263350864528	enhancer	molregno	194788	C(CN1CCOCC1)Oc2ccc(cc2)c3cnc4c(cnn4c3)c5ccncc5	1461	18
2026547	predicted	3.03367464347437	5.0791307372568	enhancer	molregno	2026547	Cc1ccc(OC2COCC2O)cc1c3nnc4c(C)nc5ccc(nc5n34)C6CC6	11245	3
1515104	predicted	3.13330607955517	5.21002328450125	enhancer	molregno	1515104	CNC(=O)c1ccnc2c(c[nH]c12)C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4	4060	2
716931	predicted	3.25888458134475	5.1560041555252	enhancer	molregno	716931	CCn1nccc1NC(=O)c2ccc(C)c(NC(=O)c3cnn(c3N)c4ccccc4)c2	4614	3
2014392	predicted	3	5.21144653005277	enhancer	molregno	2014392	Cc1nc2cc(ccc2[nH]1)n3ncc(C(=O)c4cc5c(NC(CO)CO)cccc5[nH]4)c3N	11053	4
1994035	predicted	3	7.32656613410816	enhancer	molregno	1994035	CC(C)c1nn(c2cnc(cc2C)C(=O)N)c3nccc(c13)n4cnc(c4)c5cnn(C)c5	10955	2
1994027	predicted	3.1779837453751	7.19698000298074	enhancer	molregno	1994027	CC(C)c1nn(c2ccc(cc2N)C(=O)N)c3nccc(c13)n4cnc(c4)c5cnn(C)c5	10955	2
1994026	predicted	3.27746874754311	7.34274603883754	enhancer	molregno	1994026	CC(C)c1nn(c2ccc(C(=O)N)c(N)c2)c3nccc(c13)n4cnc(c4)c5cnn(C)c5	10955	2
447623	predicted	3.00285984316004	5.4483414792581	enhancer	molregno	447623	Nc1nc2c(cnn2CCN3CCc4ncc(cc4C3)C5CC5)c6nc(nn16)c7occc7	3613	2
1122441	predicted	3.02300066962833	5.33678047774516	enhancer	molregno	1122441	Cl.CN[C@@H]1CC[C@@H](c2ccc(Oc3ccccc3)cc2)c4ccccc14	2299	4
1122418	predicted	3.02300066962833	5.33678047774516	enhancer	molregno	1122418	Cl.CN[C@H]1CC[C@@H](c2ccc(Oc3ccccc3)cc2)c4ccccc14	2299	4
1492173	predicted	3	5.89875910508191	enhancer	molregno	1492173	CC\C(=C(/c1ccccc1)\c2ccc(NS(=O)(=O)C)cc2)\c3ccccc3	8992	2
1701742	predicted	4.57485585087149	3.29923744268741	inhibitor	molregno	1701742	CC(C)O\C(=C/1\C(C2=COc3ccccc3C2=O)C4=C(CCCC4=O)N=C1C)\O	7749	4
2042429	predicted	3.14101115611603	5.23626003161055	enhancer	molregno	2042429	Cc1cccc(C(=O)NC2(Cc3ccc(cc3C2)C(=O)O)C(=O)O)c1OC4CCC4	11304	2
714466	predicted	3.01322684902717	4.98619053335821	enhancer	molregno	714466	COc1cc2cc(c3cc(OC)c(OC)c(OC)c3)c4C(=O)NCc4c2cc1OC	4633	2
817297	actual	3	5.28806501849961	enhancer	molregno	817297	COc1ccc(CN(C2CCS(=O)(=O)C2)C(=O)C3=CC(=O)c4ccccc4O3)cc1OC	6942	4
1250050	predicted	4.67358201953293	2.51122635828446	inhibitor	molregno	1250050	CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)O	7918	2
6761	predicted	3.08836925739605	5.20603028933381	enhancer	molregno	6761	CCN(c1nc(C)cc(n1)c2ccccc2C(F)(F)F)c3c(Br)cc(cc3OC)N(C)C	1964	2
552109	predicted	3	4.99419496649383	enhancer	molregno	552109	Cl.COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)\C=C\c4ccc(Br)cc4	1048	2
2077549	predicted	3.10747766210437	5.61879181975769	enhancer	molregno	2077549	CC(C)(C)OC(=O)C1=C(COC(=O)OC(Cl)C(Cl)(Cl)Cl)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12	1798	2
1761628	predicted	3.09948500216801	5.15668051095779	enhancer	molregno	1761628	Cn1ncc(C(=O)N2[C@@H]3CC[C@H]2C[C@H](C3)NC4=CC(=O)NC(=C4)c5ccccc5)c1Cl	9828	2
1524137	predicted	3.01527139501286	5.16206042509084	enhancer	molregno	1524137	Clc1ccc(Cn2cc(CSC(=S)N3CCN(CC3)C(=O)OCc4ccccc4)nn2)cc1	9118	3
1267480	predicted	5.329	3.26428715406359	inhibitor	molregno	1267480	CN(C)C(=O)c1ccc(CNC(=O)c2ccc(Cl)s2)c(NC(=O)c3nc4CCN(C)Cc4s3)c1	7965	3
1267410	predicted	5.37260602492206	3.08506675565241	inhibitor	molregno	1267410	CN(C)C(=O)c1cccc(CNC(=O)c2ccc(Cl)s2)c1NC(=O)c3nc4CCN(C)Cc4s3	7965	3
561447	predicted	3.07554184351322	5.09536388166321	enhancer	molregno	561447	Clc1ccc(cc1)C2(CC2)C(=O)N3CCCC4(CCc5ccccc45)C3	3793	2
561448	predicted	3.19089809604329	5.09536388166321	enhancer	molregno	561448	Clc1ccc(cc1)C2(CC2)C(=O)N3CCC4(CCCc5ccccc45)C3	3793	2
925184	actual	3	5.12240640009291	enhancer	molregno	925184	COc1ccc(CNCCc2ccc(Cl)cc2)cc1OCc3ccccc3	5048	20
1442582	predicted	4.4737969446932	2.29067739258707	inhibitor	molregno	1442582	CCN(Cc1cc(ccc1c2cc(CC(=O)O)ccc2OC)C(F)(F)F)C(=O)C3CC3	8838	4
816642	actual	3	5.2498774732166	enhancer	molregno	816642	Fc1cccc(CCN2CC(CCC2=O)C(=O)NCCc3cccc(c3)C(F)(F)F)c1	6828	6
897408	actual	3	5.30756086282294	enhancer	molregno	897408	CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)C2CCN(CC2)c3ccc(cn3)C(F)(F)F	6943	5
1603909	predicted	3.33550080185368	5.20339737955332	enhancer	molregno	1603909	COc1cc(OC)cc(c1)N2CCN(CC2)C(=O)c3oc(C)nc3c4ccccc4F	606	22
949629	actual	3	5.52476288915489	enhancer	molregno	949629	COc1ccc(cc1)C(CCNCc2ccccc2)c3ccc(F)cc3	6733	8
227443	predicted	3.2491987150312	5.02992167577078	enhancer	molregno	227443	Fc1ccc(OCC2CCN(Cc3ccc4ccccc4c3)CC2)cc1	1252	6
1280337	predicted	3	5.62351943533654	enhancer	molregno	1280337	CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](OCc3ccc(cc3)c4nc5ccc(F)cc5s4)[C@H]2O1	8042	5
2061744	predicted	3.12770925551775	6.63739917689781	enhancer	molregno	2061744	CN1CCN(CCCn2c(N)c(c3nc4ccccc4[nH]3)c5nc(C#N)c(nc25)C#N)CC1	11409	6
763008	predicted	4.38859934674909	2.86489571631244	inhibitor	molregno	763008	O.Br.CN1CC[C@@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c5cccc(O)c5	2175	6
165211	predicted	4.39015320621582	2.95538843840485	inhibitor	molregno	165211	CN1CC[C@@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c5cccc(O)c5	2175	4
778209	predicted	4.33628489985033	3.25658440348808	inhibitor	molregno	778209	CN1CC[C@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c5cccc(O)c5	2175	4
1822174	predicted	3	5.32183887735675	enhancer	molregno	1822174	OC(CNCCc1ccccc1)Cn2c3ccccc3c4ccccc24	9939	2
286754	predicted	3.11880927771128	5.3391078056182	enhancer	molregno	286754	CNC(=N)Cc1ccc(OCc2ccccc2)c(OCc3ccccc3)c1	760	2
773148	actual	3	8.99995656838041	enhancer	molregno	773148	COc1ccc2cc(ccc2c1)C(=O)C3CCCN(Cc4ccccn4)C3	5584	12
1822176	predicted	3.08156407538713	5.62776218060889	enhancer	molregno	1822176	OC(CNCCOc1ccccc1)Cn2c3ccccc3c4ccccc24	9939	2
224015	predicted	3.06166808333535	5.8228662728488	enhancer	molregno	224015	Oc1ccccc1N2CCN(CCC(=O)c3ccc4ccccc4c3)CC2	774	3
831658	actual	3	6.38021124171161	enhancer	molregno	831658	COc1ccc(CCNC(=O)Cn2cccc2C(=O)c3ccccc3)cc1OC	6721	2
967452	actual	3	5.82557590031178	enhancer	molregno	967452	CCOC(=O)CNC(=O)C1(CC(=O)N1c2ccc(C)cc2)\C=C\c3ccccc3	7353	5
1023036	actual	3	5.38886035082012	enhancer	molregno	1023036	O=C(CCc1ccc(cc1)S(=O)(=O)N2CCOCC2)Nc3ccc4ccccc4c3	4961	12
296058	predicted	4.3177111390775	4.0161518253906	inhibitor	molregno	296058	CN1CC2(C(N(C)C(c3ccccc3)C(C1)(C(=O)O)C2=O)c4ccccc4)C(=O)O	331	3
842205	predicted	4.8059303012461	2.00043451177402	inhibitor	molregno	842205	COc1cc(NC(=O)CSc2cc(C)c3cc(C)cc(C)c3n2)c(cc1OC)C(=O)O	2875	4
886102	predicted	5.03199104602096	2.10797378047406	inhibitor	molregno	886102	COc1cc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C)c(cc1OC)C(=O)O	2875	11
876814	actual	4.72	2.00043451177402	inhibitor	molregno	876814	COc1ccc(cc1)S(=O)(=O)Cc2oc(cc2)C(=O)N3CCN(CC3)c4ccccc4	606	8
1025775	actual	5.146	2.00043451177402	inhibitor	molregno	1025775	CCC1(NC(C2C1C(=O)N(Cc3ccccc3)C2=O)c4cc(OC)ccc4O)C(=O)O	5524	6
735686	actual	3	5.03476210625921	enhancer	molregno	735686	CC(=O)c1ccc(cc1)S(=O)(=O)N(CCCO)Cc2cc3cc4OCCOc4cc3nc2O	7070	4
858163	actual	3	5.01737409606942	enhancer	molregno	858163	COc1ccc2oc(C(=O)OCC(=O)N3CCN(CC3)S(=O)(=O)c4ccccc4)c(C)c2c1	6968	6
270706	predicted	4.28714531480542	3.27197589183387	inhibitor	molregno	270706	COC(=O)CCCC#Cc1ccc(C[C@H](NC(=O)c2ccc(cc2)S(=O)(=O)N)C(=O)O)cc1	2057	3
493084	predicted	3.01851342910371	6.4507933467668	enhancer	molregno	493084	C[C@H](Nc1cc2c(cn1)c(C)nn2c3cc(C)cc(C)c3)c4ccccc4	3379	2
181047	predicted	3.06166808333535	5.21980794795138	enhancer	molregno	181047	CCC1CNCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(=N)N)cc12	1987	7
502032	predicted	3.03607634406178	5.37808267342245	enhancer	molregno	502032	Cc1cccc(C)c1CNc2cc(cn3c(CO)c(C)nc23)N4C=CC=CC4=O	3782	3
1603871	predicted	3.743	5.25785720212757	enhancer	molregno	1603871	CC(=O)Nc1cccc(c1)N2CCN(CC2)C(=O)c3oc(C)nc3c4ccccc4	606	2
2033551	predicted	3.08272493926693	5.27661366362474	enhancer	molregno	2033551	Cc1onc(c1)[C@](C)(O)C#Cc2ccc3O[C@@H](Cn4cc(nc4c3c2)C(=O)N)C(C)(C)O	11202	2
2033550	predicted	3.08272493926693	5.27661366362474	enhancer	molregno	2033550	Cc1onc(c1)[C@](C)(O)C#Cc2ccc3O[C@H](Cn4cc(nc4c3c2)C(=O)N)C(C)(C)O	11202	2
1543449	predicted	3.22821245607028	5.06338875823282	enhancer	molregno	1543449	COc1ccc(cc1)c2ncnc3c2ncn3[C@@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H]4OC(=O)C	67	4
340053	predicted	3.01749004353713	5.3597424320094	enhancer	molregno	340053	COc1ccc(cc1)c2cncc(c2)c3cc(NCCCn4ccnc4)nc(C)n3	2618	2
162452	predicted	4.4405353008241	3.71862199606075	inhibitor	molregno	162452	CC1=CN=C(NCCc2ccccc2)C(=O)N1CC(=O)NCc3ccc4[nH]cnc4c3	710	4
277423	predicted	4.973	4.875252848038	both	molregno	277423	CC1=CN=C(NCCc2ccccn2)C(=O)N1CC(=O)NCc3ccc4[nH]ccc4c3	710	2
2001648	predicted	4.41125	2.56881228154448	inhibitor	molregno	2001648	CCc1cccc(NC(=O)[C@@H]2CC3CC3N2C(=O)Nc4cn(C(=O)N)c5ccccc45)n1	11136	2
1848024	predicted	4.32307535769473	2.31400982356166	inhibitor	molregno	1848024	O=C(COc1ccccc1)N2CCCC[C@@H]2c3nc(n[nH]3)c4ccc5CNC(=O)Nc5c4	10095	3
146276	predicted	3.05366449826805	6.27243244848129	enhancer	molregno	146276	Oc1nc2cc3cc(OCCCC(=O)N4CCN(CC4)c5ccccn5)ccc3[nH]c2n1	2158	5
128754	predicted	3.1768647952966	5.60248652580271	enhancer	molregno	128754	CO\N=C(/C(=O)N[C@H]1[C@H]2CCC(=C(N2C1=O)C(=O)[O-])[n+]3cccc4CCCCc34)\c5csc(N)n5	600	12
2041928	predicted	3.06537505167961	5.05084448287126	enhancer	molregno	2041928	COc1cc(OCc2csc(n2)N3CCN(CC3)S(=O)(=O)C)c4cc(oc4c1)c5cn6nc(OC)sc6n5	11313	2
1573446	predicted	3	5.85958779261116	enhancer	molregno	1573446	CCCCc1c(cnn1c2ncc(C)c(n2)c3cccs3)C(=O)NCc4ccncc4	9294	2
1573448	predicted	3	5.85958779261116	enhancer	molregno	1573448	CCC(C)c1c(cnn1c2ncc(C)c(n2)c3cccs3)C(=O)NCc4ccncc4	9294	2
1271815	predicted	3.1779837453751	4.99650878405519	enhancer	molregno	1271815	NC(=O)CN1CCC(CC1)c2ccc(Nc3ncc4ccc(c5cnccn5)n4n3)cc2	8000	3
1782800	predicted	3.09185171584759	5.30452954053684	enhancer	molregno	1782800	COc1ccc2C(=O)C(=C(Oc2c1)c3ccc(OC)c(OC)c3)OCC=C(C)C	779	2
1796678	predicted	3.04360602492206	5.40224017904024	enhancer	molregno	1796678	Clc1ccc(cc1Cl)\C(=C/[C@@H]2CCCN3CCCC[C@H]23)\c4ccccc4	7503	2
1582964	predicted	3	5.39502079472096	enhancer	molregno	1582964	Fc1ccc(cc1)\N=C\2/C=CN(CCCN3CCCCC3)c4cc(Cl)ccc24	3103	3
797299	actual	3	5.62973141792582	enhancer	molregno	797299	Clc1cccc(Cn2cc(CC(=O)N3CCCCCC3)c4ccccc24)c1	5013	14
1281495	predicted	3	5.07232294922388	enhancer	molregno	1281495	CN1C(=O)N(C)C(=O)C2=C1OC(C)(C)[C@@H]3CC[C@]4(C)Oc5ccc(Cl)cc5C=C4[C@H]23	8075	2
897418	actual	3	5.12240640009291	enhancer	molregno	897418	COc1cccc(NC(=O)CN(C)C(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1	6138	6
166558	predicted	3.16017516909806	5.09968448052364	enhancer	molregno	166558	CCc1cc(cc(CC)[n+]1CC(=O)Nc2cc(Cl)c(cc2S(=O)(=O)N)S(=O)(=O)N)c3ccccc3.[O-]Cl(=O)(=O)=O	1395	4
1987744	predicted	3.29619437135467	6.37808247944562	enhancer	molregno	1987744	COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4occ(OC)c4c2Cl)cc1	3561	2
401040	predicted	3.26398775954638	4.99882052308457	enhancer	molregno	401040	CCC1(CC(O)(Cc2cc3ccncc3[nH]2)C(F)(F)F)CCCc4ccccc14	3056	2
475716	predicted	3.602657851416	5.09602395280147	enhancer	molregno	475716	Cl.N[C@@H](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(=O)N)Cc3cc(F)c(F)cc3F	3675	2
52223	predicted	3.06166808333535	5.24842706214102	enhancer	molregno	52223	Fc1ccc(CCCCN2C3CCC2c4c(C3)[nH]c5ccccc45)cc1	1628	6
52189	predicted	3.06166808333535	5.14754076155882	enhancer	molregno	52189	Fc1ccc2[nH]c3CC4CCC(N4CCCCc5ccccc5)c3c2c1	1628	6
1731935	predicted	3.9108468521061	5.10152570055078	enhancer	molregno	1731935	Fc1ccc(cc1)C(=O)CCCN2CC[C@H]3[C@@H](C2)c4cccc5OCCN3c45	9628	8
985415	actual	3	8.99995656838041	enhancer	molregno	985415	OC(COc1ccc2ccccc2c1)CN3CCN(CC3)c4ccc(F)cc4	4562	7
980622	predicted	4.32212415126917	2.83420911452946	inhibitor	molregno	980622	CCN(CC)CCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccccc3F	4762	5
1153616	predicted	4.723581352642	3.56376107258407	inhibitor	drug	BRILLIANT GREEN OXALATE	CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3.OC(=O)C(=O)O.OC(=O)C(=O)[O-]	4660	25
371352	predicted	3.06241784115271	5.38195292291686	enhancer	molregno	371352	CC(=O)OC(OC(=O)C)c1cc(C)c2OP(=O)(OC[C@H]3O[C@H](C=C3)N4C=C(C)C(=O)NC4=O)OCc2c1	2835	4
514656	predicted	3.06607448115232	5.39129687819203	enhancer	molregno	514656	CC(=O)OC(OC(=O)C)c1cc(C)cc2COP(=O)(OC[C@H]3O[C@H](C=C3)N4C=C(C)C(=O)NC4=O)Oc12	2835	4
847517	predicted	4.49944837130994	2.35587677198631	inhibitor	molregno	847517	[I-].CCN1\C(=C\c2ccc3cc(C)ccc3[n+]2CC)\Sc4cc(C)ccc14	4103	33
847517	predicted	4.49944837130994	2.35587677198631	inhibitor	molregno	847517	[I-].CCN1\C(=C\c2ccc3cc(C)ccc3[n+]2CC)\Sc4cc(C)ccc14	4103	33
126605	predicted	4.6266076519134	3.72063498485836	inhibitor	molregno	126605	C(N1CCCCC1)c2ccc(cc2)C3=Cc4ccccc4C5=NCCN35	1595	5
82029	predicted	3.16241530263333	5.30278641365323	enhancer	molregno	82029	Cc1ccccc1n2ccc3c(NCCCCO)nc4c(C)cccc4c23	1038	4
925448	actual	3	5.50060235056919	enhancer	molregno	925448	Cc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)CN4CCCc5ccccc45	5432	22
774204	actual	5.867	2.00043451177402	inhibitor	molregno	774204	CC(=O)N1CCN(CC1)c2ccc(NCc3cccc4ccccc34)cc2	4819	18
1791237	predicted	3.109467942409	6.08545157531361	enhancer	molregno	1791237	CCC\C(=N/N=C(\N)/CC(O)c1cccc2ccccc12)\c3ccccc3	9980	4
288197	predicted	3.11880927771128	5.46783854003748	enhancer	molregno	288197	C\N=C(\N)/Nc1ccc(OCCCc2ccccc2)c(c1)c3ccccc3	739	2
1572347	predicted	3	5.09795968665983	enhancer	molregno	1572347	CO\N=C(/CC(c1ccccc1)c2ccc(cc2)N(C)C)\c3ccncc3	9292	2
626789	predicted	4.36975	2.60760532245742	inhibitor	molregno	626789	Cc1ccccc1[C@@H]2CCc3c(O2)c4nc(C)n(C)c4cc3C(=O)NC5CC5	4368	3
450826	predicted	4.35393540705996	2.32173169573092	inhibitor	molregno	450826	CC(C)(NC(=O)\C=C\c1ccccc1)C(=O)NCCc2c[nH]c3ccccc23	3495	2
833866	actual	3	5.0871501757189	enhancer	molregno	833866	CCc1cc(C(=O)N2CCCC(C2)C(=O)c3cccc4ccccc34)n(C)n1	6355	8
2019016	predicted	3.17334103505598	5.18180789766043	enhancer	molregno	2019016	Cc1nn(Cc2ccc(NC(=O)CCc3ccccc3)cc2)c(C)c1CC(=O)O	11039	2
1603861	predicted	4.32953934155518	3.38776744408144	inhibitor	molregno	1603861	CCOc1cccc(c1)N2CCN(CC2)C(=O)c3oc(C)nc3c4ccccc4	606	2
555052	predicted	4.62365466629352	2.59265768025522	inhibitor	molregno	555052	OC[C@H](Cc1ccccc1)NC(=O)CN2C=CC=C(NCc3ccccc3)C2=O	3848	2
893640	actual	3	5.54967192186827	enhancer	molregno	893640	COc1ccccc1C2(O)CCN(CC(=O)Nc3nc(cs3)c4ccccc4)CC2	5173	10
1584804	predicted	3	5.11529926299327	enhancer	molregno	1584804	O=C(C1CCCCC1)n2nc(c3CN(CCc23)S(=O)(=O)c4cccs4)c5ccccc5	9346	3
838901	actual	3	5.28806501849961	enhancer	molregno	838901	COc1cccc(OCc2onc(c2)C(=O)N3CCN(C)C(C3)c4ccccc4)c1	5858	10
318663	predicted	4.61325	2.51870203466358	inhibitor	molregno	318663	I.Oc1nc2c(Cc3cc(ccc23)S(=O)(=O)NCCCN4CCOCC4)c5ccccc15	2480	2
238185	predicted	4.3335	2.68055488256227	inhibitor	molregno	238185	CC(C)OC(=O)[C@H](Cc1cccc(c1)C(=N)N)NS(=O)(=O)c2ccc3ccccc3c2	26	2
774804	actual	3	5.14017870316504	enhancer	molregno	774804	Cc1cc(C)cc(c1)N(CC(=O)N2CCc3ccccc23)S(=O)(=O)c4c(C)onc4C	4691	4
769861	actual	3	5.82557590031178	enhancer	molregno	769861	CCc1ccccc1S(=O)(=O)Cc2oc(cc2)C(=O)N3CCN(CC3)c4ccccn4	606	10
938520	actual	3	4.98262590393058	enhancer	molregno	938520	CN(C1CCS(=O)(=O)C1)C(=O)CSC2=Nc3ccccc3C(=O)N2Cc4ccc(C)cc4	6383	5
1007684	actual	3	5.12240640009291	enhancer	molregno	1007684	COc1ccc2c(c1)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)O)n2C	2987	5
1097797	actual	3	5.45425837176016	enhancer	molregno	1097797	CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N3CCCC3)cc1	7369	4
998795	actual	3	5.50060235056919	enhancer	molregno	998795	CN1C(=O)Oc2cc(ccc12)S(=O)(=O)N3CCCC(C3)C(=O)N4CCc5ccccc5C4	5148	10
1019117	actual	3	5	enhancer	molregno	1019117	CCOC(=O)c1c2CCC(C)Cc2sc1NC(=O)COC(=O)Cn3cnc4ccccc34	5848	8
763713	actual	3	8.99995656838041	enhancer	molregno	763713	COc1ccc(NC(=O)C2CCN(CC2)S(=O)(=O)c3cccc4cccnc34)cc1OC	4784	8
1033411	actual	3	5.21260809288144	enhancer	molregno	1033411	COc1ccccc1NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c4ccccc24	6646	2
1087623	actual	3	5.45425837176016	enhancer	molregno	1087623	CCN(CC)C(=O)CSC1=Nc2cc3OCOc3cc2C(=O)N1Cc4ccc(OC)cc4	7238	9
999609	actual	3	5.30756086282294	enhancer	molregno	999609	CCOc1ccc(cc1)N(CC(=O)N2CCc3ccccc23)S(=O)(=O)c4c(C)onc4C	4691	4
732621	actual	3	5.36797678529459	enhancer	molregno	732621	CCOc1cc(NS(=O)(=O)c2ccc(NC(=O)C)cc2)c(OCC)cc1NC(=O)c3cccs3	713	4
914419	actual	3	5.01737409606942	enhancer	molregno	914419	COc1cc(ccc1OC(C)C)C2C3CN(C)CC=C3C(=C(N)C2(C#N)C#N)C#N	4894	16
843992	predicted	3	5.09243172548383	enhancer	molregno	843992	CCc1ccc(cc1)C2C3=C(O)CC(C)(C)CC3=Nc4c2c(O)nc5nc(C)nn45	4814	11
13793	predicted	4.55509270725055	2.54393190875257	inhibitor	molregno	13793	CN1CN(C)c2nc3N(Cc4ccccc4)C(=C(C5CCCC=C5)C(=O)n3c2C1=O)O	1582	2
11922	predicted	4.63039535594842	2.8149312934511	inhibitor	molregno	11922	CN1C(=O)N(C)c2nc3N(Cc4ccc(cc4)[S+](C)[O-])C(=C(CC=C(C)C)C(=O)n3c2C1=O)O	1582	2
123262	predicted	4.52913167492091	3.87290094880058	inhibitor	molregno	123262	Cn1c(Cc2nc3cc(ccc3[nH]2)C(=O)N)nc4ccc(cc14)C(=O)NC(CCCP(=O)(O)O)C(=O)O	1676	2
2001990	predicted	3.25394731068717	5.54115459141383	enhancer	molregno	2001990	Cc1cnc2[nH]cc(Cc3cnc(NCc4cccc(n4)N5CCCC5)nc3)c2c1	11163	8
2004846	predicted	4.56925580367635	2.10082754113686	inhibitor	molregno	2004846	CC1(C)[C@@H](CC[C@]1(C)C(=O)N)Nc2c(cnn3cc(cc23)c4ccc(nc4)C#N)C(=O)N	11027	3
2060072	predicted	3.09256714551855	5.50019554007722	enhancer	molregno	2060072	OC(=O)C[C@H](NC(=O)Cn1cc(CCCNc2nc3ccccc3[nH]2)nn1)c4ccccc4	11388	3
160183	predicted	3.85761485838412	5.09543228545486	enhancer	molregno	160183	Nc1nc(N)c2nc(CN3CCN(Cc4ccc(cc4)c5ccccc5)CC3)nnc2n1	1102	6
908760	actual	3	5.30756086282294	enhancer	molregno	908760	COc1ccccc1C2CCN(Cc3cccc4ccccc34)CC2	4760	9
962670	actual	3	5.78837041556533	enhancer	molregno	962670	COc1ccccc1C2CCN(Cc3ccc4ccccc4c3)CC2	4760	12
582674	predicted	4.39026427433415	2.53400052730488	inhibitor	molregno	582674	OC(=O)CCCCN(Cc1ccccc1)Cc2ccc3ccccc3c2	4082	2
733123	actual	3	8.99995656838041	enhancer	molregno	733123	COc1ccccc1C(NC(=O)CC(C)C)c2c(O)ccc3ccccc23	5515	4
1829063	predicted	4.59950359686197	2.4515817330265	inhibitor	molregno	1829063	Cc1cn(Cc2ccc(O)c(c2)C3CCCC3)c4ccc(OCC(=O)O)cc14	10005	3
782539	actual	3	5.72015930340596	enhancer	molregno	782539	COCCN1C=C2C(=CC(=O)C(C)(OC(=O)C3CCCC3)C2=O)C=C1c4ccsc4	4731	7
875934	predicted	5.43	2.00043451177402	inhibitor	molregno	875934	C[C@H](NC(=O)CCC1=C(C)c2cc3c4CCCCc4oc3c(C)c2OC1=O)C(=O)O	5797	7
564572	predicted	3.13558268916126	5.22574594832611	enhancer	drug	AZICEMICIN A	COc1c(O)cc2c(OC)c3c(C(=O)CC4CC(O)(CC(=O)C34O)C5CN5C)c(O)c2c1O	3889	3
421690	predicted	3.32788681785673	5.38317298788462	enhancer	molregno	421690	C[C@H](COC(=O)NCCCn1ccnc1)N(c2cc(Cl)ccc2CO)S(=O)(=O)c3ccc(Cl)cc3	3176	7
1796677	predicted	3	5.38702370045858	enhancer	molregno	1796677	Clc1cccc(c1)\C(=C/[C@@H]2CCCN3CCCC[C@H]23)\c4ccccc4	7503	2
2029378	predicted	3	5.58826798278565	enhancer	molregno	2029378	CN1CCCC1\C=C\c2nc3cc(C)c(C)cc3n2Cc4ccc(Cl)cc4	11114	2
125325	predicted	3.14201022600963	4.99291296130627	enhancer	molregno	125325	Clc1ccc(cc1)c2cc([nH]n2)C3CCN(CCCc4ccccc4)CC3	1643	4
884705	actual	3	5.14017870316504	enhancer	molregno	884705	Clc1ccc(cc1)N2C(=O)C(=CC3=C2CCCC3=O)C(=O)NCCCN4CCOCC4	5245	5
525885	predicted	4.37595327391348	2.49398926592636	inhibitor	molregno	525885	Cl.COc1ccc(NC(=O)Nc2nc(cs2)c3ccc(Cl)c(C)c3)cc1N4CCN(C)CC4	3904	2
580559	predicted	3.10457464186084	5.10085824996837	enhancer	molregno	580559	Cn1nccc1c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2OCCN4CCSCC4	4064	3
22696	predicted	3.21631179592763	5.01974704957502	enhancer	molregno	22696	CC1=CN=C(NCC2(CCC2)c3ccc(Cl)cc3)C(=O)N1CC(=O)NCc4cnc(N)cn4	918	3
546995	predicted	3.04204006660086	5.15615669084061	enhancer	molregno	546995	Cl.Clc1ccc2C(=O)C(CCc2c1)C3CCN(CCc4ccccc4)CC3	1360	6
1741265	predicted	3.08408013320171	5.35135053073309	enhancer	molregno	1741265	O.COc1ccc(Cl)c2C=C(CN3CCC(CC3)c4ccccc4)CCc12	9703	2
69078	predicted	3	5.01084607878758	enhancer	molregno	69078	[Na+].CC(C)c1ccc2c(CCCCS(=O)(=O)Nc3ccc(Cl)cc3)cc(c2cc1)S(=O)(=O)[O-]	1165	2
1428699	predicted	4.76038220889408	3.05231197520763	inhibitor	molregno	1428699	O[C@@H](CCCCCn1c2ccccc2c3cc(Cl)ccc13)C[C@@](O)(CC(=O)O)C(=O)O	756	2
197789	predicted	4.76038220889408	3.05231197520763	inhibitor	molregno	197789	O[C@H](CCCCCn1c2ccccc2c3cc(Cl)ccc13)C[C@](O)(CC(=O)O)C(=O)O	756	2
816970	actual	3	5.05217801166507	enhancer	molregno	816970	COc1cccc(c1)C(=O)N2CCCC(CCC(=O)NCc3ccc(F)c(F)c3)C2	5110	3
1724627	predicted	4.44544241109439	2.83590680274202	inhibitor	molregno	1724627	OC(CN1CCC(CC1)OCc2ccccc2)(Cn3cncn3)c4ccc(F)cc4F	9579	8
229003	predicted	3.19684797677964	5.58183641578825	enhancer	molregno	229003	OCCN1CCN(CC1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3	330	2
1786478	predicted	3.10629516879519	5.15787770652023	enhancer	molregno	1786478	Cc1ccc2nc(c3ccc(F)cc3)n([C@H]4CCCN5CCCC[C@H]45)c2c1	4366	2
994083	predicted	4.71429747156318	2.56019002486226	inhibitor	molregno	994083	Cc1ccc(CN2C(CCC2=O)C(=O)N3CCN(CC3)c4ccc(F)cc4)cc1	71	7
848292	actual	3	5.52476288915489	enhancer	molregno	848292	Cl.CN(C)CCCN(C(=O)c1ccc2CCCCc2c1)c3nc4c(F)cccc4s3	5694	24
546965	predicted	3.01154458907989	5.06757375750191	enhancer	molregno	546965	Cl.Fc1cccc2C(=O)C(CCc12)C3CCN(CCc4ccccc4)CC3	1360	6
210431	predicted	3.0590277128378	5.26953903052065	enhancer	molregno	210431	Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)CCc4ccccc34	388	6
2023881	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2023881	CCOc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)C(C)(C)F)cc2	11085	2
63798	predicted	3.01437541851771	5.15371780120029	enhancer	molregno	63798	C(CCc1c[nH]c2ccccc12)CN3CCC(=CC3)c4ccccc4	551	7
1604385	predicted	3.01422744386332	5.29804895614345	enhancer	molregno	1604385	Cc1oc(cc1)C2N(Cc3ccccc3)CCCN2Cc4ccccc4	9396	3
178203	predicted	4.62117919193417	2.93857739604536	inhibitor	molregno	178203	CCN1CC[C@@]2(Cc3[nH]c4ccccc4c3C[C@H]2C1)c5cccc(O)c5	1926	4
1095979	actual	3	5.10473535052001	enhancer	molregno	1095979	COc1ccc2ccccc2c1CN3CCN(Cc4ccccc4)CC3	6358	8
2019413	predicted	4.79675	2.84151398186627	inhibitor	molregno	2019413	CC(Cc1ccc(cc1)C#Cc2ccc(cc2)N3CCOCC3)NC(=O)C	11082	2
877564	predicted	3.00512148767053	5.05644903060941	enhancer	molregno	877564	CCCC(=O)NC(c1ccc(cc1)N(C)C)c2c(O)ccc3ccccc23	5515	15
728616	actual	3	5.57540779655652	enhancer	molregno	728616	CCOc1ccc(CN(C)CC(=O)Nc2cccc3ccccc23)cc1OC.OC(=O)C(=O)O	5489	13
334570	predicted	4.50374546910025	3.46429855411523	inhibitor	molregno	334570	CN1CCN(CCCOc2cc(O)c3C(=O)C=C(Oc3c2)c4ccccc4)CC1	2582	7
76357	predicted	3.68921017414851	5.01050489045622	enhancer	molregno	76357	COC1=CC(=O)Oc2cc(OCCCN3CCN(CC3)c4ccccc4)ccc12	2177	4
936252	actual	3	5.82557590031178	enhancer	molregno	936252	CN(c1ccc(OC(=O)CSCc2c(C)onc2C)cc1)S(=O)(=O)c3ccc(C)c(C)c3	6724	2
1030751	predicted	3.22047494276297	5.62200867399366	enhancer	molregno	1030751	COc1ccccc1CNC(=O)C[S+]([O-])Cc2nc(oc2C)c3ccc(OC)c(OC)c3	5990	10
922204	predicted	3.20532729844204	5.61231533444587	enhancer	molregno	922204	COc1ccc(CNC(=O)C[S+]([O-])Cc2nc(oc2C)c3ccc(OC)c(OC)c3)cc1	5990	4
492881	predicted	3.21781516736878	5.27586747620947	enhancer	molregno	492881	COC(=O)CNC(=O)CCc1ccc2OP(=O)(OC[C@H]3O[C@H](C=C3)N4C=C(C)C(=O)NC4=O)OCc2c1	2835	3
1106287	actual	5.08	2.00043451177402	inhibitor	molregno	1106287	CC(C)c1ccc(NC2CCCN(C2)C(=O)C3=CN=C4C=CC=CN4C3=O)cc1	5706	1
625570	predicted	3.18525278124501	6.31788901785719	enhancer	molregno	625570	CCN1CCCC(C1)n2c(nc3ccccc23)c4cccc(\C=C\C(=O)NO)c4	4366	7
625636	predicted	3.17698157708863	6.31788901785719	enhancer	molregno	625636	CCN1CCC[C@@H](C1)n2c(nc3ccccc23)c4cccc(\C=C\C(=O)NO)c4	4366	7
625571	predicted	3.18525278124501	6.31788901785719	enhancer	molregno	625571	CCN1CCC[C@H](C1)n2c(nc3ccccc23)c4cccc(\C=C\C(=O)NO)c4	4366	7
319036	predicted	4.2975	3.77643182874843	inhibitor	molregno	319036	N[C@@H](CC(=O)NC(Cc1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C#N	2473	3
2008815	predicted	3.01754037138159	6.09985480608434	enhancer	molregno	2008815	ONC(=O)CCCCCCN(c1ccccn1)c2cc(ccn2)c3ccccc3	11255	3
768962	actual	3	5.52476288915489	enhancer	molregno	768962	Nc1c(sc2nc(N3CCOCC3)c4CCCCc4c12)C(=O)NCc5ccccc5	5509	18
238689	predicted	5.2405	2.93439186413593	inhibitor	molregno	238689	CC(C)NC(=O)[C@H](Cc1cccc(c1)C(=N)N)NS(=O)(=O)c2ccc3ccccc3c2	26	2
616739	predicted	4.38450115520021	3.01093727071127	inhibitor	molregno	616739	CC(C)(N)Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1	4300	2
1447385	predicted	4.47781616237	3.32389600865197	inhibitor	molregno	1447385	O=C1CCCN1C2CCN(CCOc3ccc(Oc4nc5ncccc5s4)cc3)CC2	8862	4
769339	actual	8.016	2.00043451177402	inhibitor	molregno	769339	O=C(NCC(N1CCN(CC1)c2ccccc2)c3occc3)C(=O)NCc4cccs4	4948	4
818438	predicted	3.05684924746264	5.48445994699212	enhancer	molregno	818438	COc1ccc(cc1)N2C(=O)c3c4CC(OCc4sc3n5c(SC(C)C)nnc25)C(C)C	6231	4
779841	actual	5.177	2.00043451177402	inhibitor	molregno	779841	COc1ccc(NC(=O)CC2N(CC(=O)N3CCCC3)c4ccccc4NC2=O)cc1	4911	4
859547	actual	3	5.12240640009291	enhancer	molregno	859547	Cc1ccc(cc1NC(=O)CCc2nc(O)c3ccccc3n2)S(=O)(=O)N4CCCCC4	6731	8
95529	predicted	3	4.9830239526608	enhancer	molregno	95529	COC12[C@@H]3N[C@@H]3CN1C4=C([C@@H]2COC(=O)N)C(=O)C(=C(C)C4=O)NCCc5ccc(O)c(O)c5	587	2
624996	predicted	4.38925	2.93381628674075	inhibitor	molregno	624996	CC1=Nc2ccc(CN(CCCO)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2C(=O)N1	4342	2
420306	predicted	4.30819738913735	3.30880328636726	inhibitor	molregno	420306	Oc1nsc(Nc2ccc(Sc3ccccc3)cc2)c1C(=N)NCC4CCCCC4	3146	2
588862	predicted	3	5.17579585300147	enhancer	molregno	588862	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Nc3nc(C)cc(n3)N4CCCC4)cc2	4148	2
307640	predicted	3	5.06033538501664	enhancer	molregno	307640	NC(=N)NOCCOc1ccc2[nH]c(cc2c1)C(=O)NCC(NC(=O)OCc3ccccc3)C(=O)O	2404	3
1369445	predicted	3.21287363230293	6.49204326054206	enhancer	molregno	1369445	COC(=O)c1ccc2c(c1)C(C)(C)C(=[N+]2C)\C=C\c3cccc(OC)c3OC	8614	2
798458	actual	3	5.12240640009291	enhancer	molregno	798458	COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)C(CC(C)C)OC(=O)C	12	15
188701	predicted	3.06414953994523	5.12240640009291	enhancer	molregno	188701	COc1c(ccc2Oc3c(O)cc(C)cc3COC(=O)c12)[C@H](CC(C)C)OC(=O)C	12	3
1117596	predicted	3	5.10469881337827	enhancer	molregno	1117596	Clc1cccc(CN2CCC3CC2c4cc(ccc34)N5CCCCC5)c1	7248	4
2069517	predicted	3.07833362770181	5.71107355089163	enhancer	molregno	2069517	CC(C)Oc1ccc(cc1Cl)C(CC2CCCC2)c3cc4cccnc4[nH]3	11426	2
929183	actual	3	5.2498774732166	enhancer	molregno	929183	CC1CCC(CC1)NC(=O)CN2C(=O)C=C(C3=C2CCC3)c4ccccc4Cl	5005	17
883523	actual	3	8.99995656838041	enhancer	molregno	883523	CC(C)CN(C)Cc1c(nc2ccc(Cl)cn12)C(=O)N3CCc4ccccc4C3	5477	9
2035191	predicted	3.11880927771128	5.03828611783432	enhancer	molregno	2035191	Clc1ccccc1S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3(CC3)N4CCCC4)C(=O)NC5(CC5)C#N	10971	2
418200	predicted	3	5.24476573956286	enhancer	molregno	418200	Clc1cc2NC(=O)Nc3cnc(C#N)c(OCCCCOc2cc1OCCCN4CCOCC4)n3	3142	3
2036380	predicted	3	5.21791924901817	enhancer	molregno	2036380	C[C@](O)(c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CC[C@@H](C[C@@H]3C#N)N4CCC4)cc1)C(F)(F)F	11242	3
2036357	predicted	3	5.21791924901817	enhancer	molregno	2036357	C[C@@](O)(c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CC[C@@H](C[C@@H]3C#N)N4CCC4)cc1)C(F)(F)F	11242	3
2036364	predicted	3	5.21791924901817	enhancer	molregno	2036364	C[C@](O)(c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CC[C@H](C[C@@H]3C#N)N4CCC4)cc1)C(F)(F)F	11242	3
2036378	predicted	3	5.21791924901817	enhancer	molregno	2036378	C[C@@](O)(c1ccc(Nc2nn(cc2C(=O)N)[C@H]3CC[C@H](C[C@@H]3C#N)N4CCC4)cc1)C(F)(F)F	11242	3
997039	predicted	3.12105303806209	5.16999975474254	enhancer	molregno	997039	Fc1ccccc1N2CCN(CCNC(=O)CCN3C(=O)COc4ccccc34)CC2	6888	6
1149383	predicted	3.03239407371744	5.05003454107445	enhancer	molregno	1149383	C([C@@H]1CCCN2CCCC[C@H]12)C3c4ccccc4c5ccccc35	7502	4
1149384	predicted	3.04197768606258	5.01574766781814	enhancer	molregno	1149384	C([C@H]1CCCN2CCCC[C@H]12)C3c4ccccc4c5ccccc35	7502	3
1107212	actual	5.714	2.00043451177402	inhibitor	molregno	1107212	Cc1cccc(N2CC(CC2=O)C(=O)Nc3ccccc3N4CCCC4)c1C	7309	2
1733869	predicted	3	5.36513879123763	enhancer	molregno	1733869	CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc5C(=O)NCCc5c4	7438	5
898499	predicted	4.35604166666667	3.3555894285324	inhibitor	molregno	898499	CCN(CCCNC(=O)CSC1=CC(=O)N(C)c2ccccc12)c3ccccc3	5019	5
1439747	predicted	4.34163430554969	3.1166742852078	inhibitor	molregno	1439747	Cc1nc(C)c(nc1C(=O)N)c2ccc3c(CC[C@@]34CC[C@H](CC(=O)O)CC4)c2	8832	4
1281854	predicted	4.44347510884282	3.93494450643985	inhibitor	molregno	1281854	CC(=O)c1ncccc1NC(=O)[C@@H]2CC[C@H](CC2)N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O	8077	3
1369727	predicted	4.85179616543818	2.42856070131836	inhibitor	molregno	1369727	CCCCOc1c(OC)ccc2C=C(C(=O)NCCc3ccc(N)cc3)C(=O)Nc12	7626	3
763396	predicted	3.0060467470398	4.99748070500511	enhancer	molregno	763396	CCN(CCN(C)C)C(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1NCCO	5393	30
1081545	actual	3	5.03476210625921	enhancer	molregno	1081545	CCOCCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc3ccccc13	7354	3
1538217	predicted	4.54975	2.87331812121478	inhibitor	molregno	1538217	OC[C@H]1O[C@H](CC(=O)NCCc2ccccc2)C=C[C@@H]1NC(=O)Cc3ccccn3	9187	2
2047457	predicted	3.04503280781317	5.24602672794629	enhancer	molregno	2047457	CC(C)CC1(O)CCN(CC1)C(=O)c2ccc(NS(=O)(=O)c3cccc4ocnc34)cc2	11322	2
903034	actual	3	8.99995656838041	enhancer	molregno	903034	O=C(NCC1CCCO1)C(Cc2ccccc2)NS(=O)(=O)c3ccc4NC(=O)CCc4c3	6292	4
563664	predicted	4.32456700196104	2.53621001422236	inhibitor	molregno	563664	CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc3cc(NC(=O)NC4CCCC4)ccc23)C(=O)O	3864	3
613124	predicted	3.36106135842024	5.12785235772201	enhancer	molregno	613124	CCN1C(=O)N(COC(=O)OC(C)C)C(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C	4280	3
1409943	predicted	3.04710450506957	5.10393026216078	enhancer	molregno	1409943	CCCCn1nnnc1C(N(C)CCc2ccccc2)c3oc4ccccc4c3	8708	3
829369	predicted	3.03085571517285	5.02284500927826	enhancer	molregno	829369	Cc1ccc(NC(=O)N2CCN(CC2)c3cc(ccc3C)c4noc(C)n4)c(C)c1	6839	3
1151913	predicted	3	5.60983848488144	enhancer	molregno	1151913	COc1cc2ncnc(N3CCN(CC3)\C(=N/[C@@H](C)c4ccccc4)\S)c2cc1OC	2190	3
1122631	predicted	3	5.54343515027105	enhancer	molregno	1122631	COc1cc2ncnc(N3CCN(CC3)\C(=N/[C@H](C)c4ccccc4)\S)c2cc1OC	2190	3
232164	predicted	3	5.60983848488144	enhancer	molregno	232164	COc1cc2ncnc(N3CCN(CC3)\C(=N/Cc4ccc(C)cc4)\S)c2cc1OC	2190	3
2031379	predicted	3.01683732173718	5.09818855860048	enhancer	molregno	2031379	CC(C)Nc1nc(cc2N=CN(C)C(=O)c12)c3ccc(CC(=O)N4CCOCC4)cc3	10920	2
758563	actual	6.137	2.00043451177402	inhibitor	molregno	758563	CCN(CCCNC(=O)CNC(=O)CN1C=Nc2ccccc2C1=O)c3ccccc3	5735	5
2004980	predicted	3.82809797677964	6.26313141504998	enhancer	molregno	2004980	CC(C)NC(=O)NCCCNC(=O)c1ncc2C(=O)N(Cc3ccccc3)C=Cc2c1O	11030	2
313563	predicted	4.4315	4.25081477777725	inhibitor	molregno	313563	CN(C)CCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccc(O)cc4C(=O)c1c23	154	61
135438	predicted	5.0215	3.13280981684129	inhibitor	molregno	135438	CN(C)CCN1C(=O)N2c3ccccc3C(=O)c4c(NCCNCCO)ccc(C1=O)c24	154	3
984540	actual	3	5.21260809288144	enhancer	molregno	984540	COc1cccc(CN2CCNC(=O)C2CC(=O)NCc3cn4ccccc4n3)c1OC	4959	5
2031402	predicted	3	5.26431276850732	enhancer	molregno	2031402	CN1C=Nc2cc(nc(NC3CC3)c2C1=O)c4ccc(N5CCC(CO)C5)c(c4)S(=O)(=O)C	10921	2
2031400	predicted	3	5.26431276850732	enhancer	molregno	2031400	CN1C=Nc2cc(nc(NC3CC3)c2C1=O)c4ccc(N5CC[C@@H](CO)C5)c(c4)S(=O)(=O)C	10921	2
1025151	actual	3	5.34748739690298	enhancer	molregno	1025151	CCN1CCN(CC2=Nc3ccc(cc3C(=O)N2c4ccc(OC)cc4OC)[N+](=O)[O-])CC1	6769	4
268473	predicted	3	5.07107813414188	enhancer	molregno	268473	CN(C)CCN1C(=O)N2c3ccc(N)cc3c4nn(CCN(C)C)c5ccc(C1=O)c2c45	154	62
167570	predicted	3.14526297576561	5.0164841226822	enhancer	molregno	167570	N[C@H](Cc1ccccn1)C(=O)N2CCC[C@H]2CC(=O)NCc3ccccc3n4cncn4	2020	2
1989213	predicted	3.1779837453751	5.27307475562449	enhancer	molregno	1989213	CN1CCN(CC1)c2nccn3c(cnc23)c4ccnc(NC(CN)c5ccccc5)n4	10949	2
1745776	predicted	3.06242470617885	5.08111890920115	enhancer	molregno	1745776	C[C@@H]1CCN(CCN1C(=O)c2cc(C)ccc2n3nccn3)c4ncc5c(C)nn(C)c5n4	9725	3
608799	predicted	3.22694700607145	5.06141743841463	enhancer	molregno	608799	CCN(CC)CC.CC(C)Cc1cn(nn1)c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2	3527	2
608799	predicted	3.22694700607145	5.06141743841463	enhancer	molregno	608799	CCN(CC)CC.CC(C)Cc1cn(nn1)c2nc(N)c3ncn([C@@H]4O[C@H](COS(=O)(=O)NC(=O)c5ccccc5O)[C@@H](O)[C@H]4O)c3n2	3527	2
2095632	predicted	4.33425	3.63052731116488	inhibitor	molregno	2095632	CC(C)Cc1ccc(cc1)[C@H]2O[C@@H](C)Cn3c2c(C)c4ccccc34	2586	2
2095650	predicted	4.33425	3.63052731116488	inhibitor	molregno	2095650	CC(C)Cc1ccc(cc1)[C@@H]2O[C@@H](C)Cn3c2c(C)c4ccccc34	2586	2
2095633	predicted	4.33425	4.36373617875135	inhibitor	molregno	2095633	C[C@H]1Cn2c([C@H](O1)c3ccc(cc3)C(C)(C)C)c(C)c4ccccc24	2586	2
2095651	predicted	4.33425	4.36373617875135	inhibitor	molregno	2095651	C[C@H]1Cn2c([C@@H](O1)c3ccc(cc3)C(C)(C)C)c(C)c4ccccc24	2586	2
2074107	predicted	4.72605076953294	2.46525930614438	inhibitor	molregno	2074107	CC(C)CN1[C@H](C)Cc2ccccc2[C@H]1c3ccc(\C=C\C(=O)O)cc3	11452	2
1350998	predicted	3.08043649114507	5.21670941541129	enhancer	molregno	1350998	OC(CCN1CCC(=CC1)Cc2ccccc2)c3ccc4OCCc4c3	8576	4
264817	predicted	3	5.54578689128762	enhancer	molregno	264817	OC(=O)C1CCCC(C1)NCCC=C(c2ccccc2)c3ccccc3	1203	2
1608870	predicted	3.1210492714013	5.33845961531043	enhancer	molregno	1608870	CCC(Cc1cccc2ccccc12)NS(=O)(=O)c3c(C)cc(C)cc3C	9426	4
1608871	predicted	3.1210492714013	5.33845961531043	enhancer	molregno	1608871	CCC(Cc1ccc2ccccc2c1)NS(=O)(=O)c3c(C)cc(C)cc3C	9426	4
725578	actual	3	5.10473535052001	enhancer	molregno	725578	CCOC(=O)C1CCN(CC1)C(=O)c2ccccc2CCc3ccccc3	6595	6
458373	predicted	4.4565961130807	3.7940065091445	inhibitor	molregno	458373	CCN(CC)Cc1ccc(\C=C\2/Cc3cc(OC)c(OC)cc3C2=O)cc1	3430	2
458372	predicted	4.41581407538713	4.23179301089297	inhibitor	molregno	458372	CCN(CC)Cc1cccc(\C=C\2/Cc3cc(OC)c(OC)cc3C2=O)c1	3430	2
134864	predicted	4.58244356404648	3.2645738187385	inhibitor	molregno	134864	[Na+].[Na+].[O-]C(=O)CCCNC(=O)[C@@H](C[C@@H](Cc1ccccc1)C(=O)[O-])Cc2ccccc2	1953	2
134864	predicted	4.58244356404648	3.2645738187385	inhibitor	molregno	134864	[Na+].[Na+].[O-]C(=O)CCCNC(=O)[C@@H](C[C@@H](Cc1ccccc1)C(=O)[O-])Cc2ccccc2	1953	2
134734	predicted	4.56710978429427	2.97541135601026	inhibitor	molregno	134734	OC(=O)CCCNC(=O)C(CC(Cc1ccccc1)C(=O)O)Cc2ccccc2	1953	2
52526	predicted	3.05923887427093	5.26021172131459	enhancer	molregno	52526	COc1cccc(OC)c1c2ccc(C[C@H](NC(=O)[C@@]3(C)CCCO3)C(=O)O)cc2	365	6
70738	predicted	3.25013365389518	5.64109859323915	enhancer	molregno	70738	CO[C@H](C[C@@H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCCC(=O)O)C(=O)O	1995	2
1995673	predicted	3.01707293263598	5.14680266163612	enhancer	molregno	1995673	C[C@H]1CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5ccc(Cl)c(Cl)c5)n[nH]c4C3(C)C	11165	2
1995671	predicted	3	5.25244507365118	enhancer	molregno	1995671	C[C@H]1CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5ccc(F)c(Cl)c5)n[nH]c4C3(C)C	11165	2
1820896	predicted	3.01143937264017	5.38702370045858	enhancer	molregno	1820896	Clc1cccc(c1)C(C[C@@H]2CCCN3CCCC[C@H]23)c4ccccc4	7502	2
1180681	predicted	3.00152524968535	6.19271348723931	enhancer	molregno	1180681	CC1=Nc2ccc(Cl)cc2C(N1CCN3CCCCC3)c4ccc(C)cc4	7667	4
1180683	predicted	3.00228787452803	5.26474059976911	enhancer	molregno	1180683	CC1=Nc2ccc(Cl)cc2C(N1CCN3CCCCC3)c4cccc(C)c4	7667	2
1336506	predicted	3.14120257023236	5.36089159017836	enhancer	molregno	1336506	CCN(CC)CCOc1cc2ncnc(Nc3ccc(NC(=O)OC)c(Cl)c3)c2cc1OC	8491	4
1519913	predicted	3.09863904720192	5.12831915824769	enhancer	molregno	1519913	CN(C)C(=O)CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4	9095	4
1837220	predicted	5.329	2.60799302565503	inhibitor	molregno	1837220	Cc1cn2nc(cc2nc1N3CC(N)C3)[C@@H]4CCCCN4C(=O)c5cc(Cl)ccc5NS(=O)(=O)C	10039	4
1292836	predicted	3.20639327740758	5.33590305029252	enhancer	molregno	1292836	NC(=O)CN1CCN(CC1)c2nc(N3CCCC3)c4nc(Cl)c(NCc5ccccc5)nc4n2	8172	2
1032859	predicted	3.00861849838235	5.17672147163867	enhancer	molregno	1032859	CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c2ccccc2)c3cccc(Cl)c3	6262	6
2037271	predicted	3.02300066962833	5.0474606251868	enhancer	molregno	2037271	CNCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c4CCOc4c2Cl)cc1	3561	2
457148	predicted	4.48435835714459	2.99100295533777	inhibitor	molregno	457148	C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC4(CC4)C#N)CC3)C(F)(F)F	3412	4
14941	predicted	3.19684797677964	5.08271710385175	enhancer	molregno	14941	C[C@@H]1CN(C[C@H](C)N1)C(=O)N2Cc3c(ncn3c4ccc(cc24)C(F)(F)F)C(=O)OC(C)(C)C	2054	19
15013	predicted	3.19684797677964	5.08342942261325	enhancer	molregno	15013	C[C@H]1CN(C[C@H](C)N1)C(=O)N2Cc3c(ncn3c4ccc(cc24)C(F)(F)F)C(=O)OC(C)(C)C	2054	17
15120	predicted	3.19684797677964	5.08357570235892	enhancer	molregno	15120	C[C@@H]1CN(C[C@@H](C)N1)C(=O)N2Cc3c(ncn3c4ccc(cc24)C(F)(F)F)C(=O)OC(C)(C)C	2054	17
1037220	actual	5.296	2.00043451177402	inhibitor	molregno	1037220	CCN(CC)c1ccc(NC(=O)C2=CCN(CC2)S(=O)(=O)c3ccc(F)cc3)c(C)c1	5190	12
598587	predicted	3.057968403118	5.12671485146584	enhancer	molregno	598587	CC1=C(C)C(=NNC1=O)Cc2ccc(F)c(c2)C(=O)N3CCN(CC3)C(=O)[C@@]4(C)CCN4	4208	4
451322	predicted	3	5.3192244453583	enhancer	molregno	451322	CN1CCC2(CC=C(C)C)C1N(Cc3ccccc3)c4ccccc24	3366	2
1406491	predicted	3.01842726769983	6.31430689636573	enhancer	molregno	1406491	CCCCc1c(Cc2ccccc2)ncn1CCc3ccccc3OC.OC(=O)C(F)(F)F	8672	5
1178300	predicted	3.02402289520049	5.20774786765512	enhancer	molregno	1178300	COc1ccc(CCCN2CCN(Cc3oc4ccccc4c3)CC2)cc1	7658	4
589983	predicted	3.11556013546858	5.10623436192072	enhancer	molregno	589983	CCCCN(C)Cc1c(C)nc2ccc(OCc3ccccc3)cc2c1O	4160	2
74660	predicted	3.23695549708373	5.29019645413316	enhancer	molregno	74660	CCCCCCN1C(=O)NC(C1=O)(c2ccc(C)cc2)c3ccc(C)cc3	1603	2
2023922	predicted	3	5.38138787697629	enhancer	molregno	2023922	CCOc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)N(C)CC)cc2	11087	2
944953	actual	3	4.98262590393058	enhancer	molregno	944953	O=C(CN1C(=O)C=C(C2=C1CCCC2)c3ccccc3)N4CCCCCC4	5867	13
764691	actual	3	5.78837041556533	enhancer	molregno	764691	CC(C)CCNC(=O)[C@H](CSCc1ccccc1)N2Cc3ccccc3C2=O	5847	8
1992589	predicted	4.84946529365335	3.40769427048278	inhibitor	molregno	1992589	CC(NC(=O)C)c1ccc(OC2CN(C2)c3ccc(OC4CCC4)cc3)cc1	11072	2
1992599	predicted	4.84946529365335	3.03599904060133	inhibitor	molregno	1992599	C[C@H](NC(=O)C)c1ccc(OC2CN(C2)c3ccc(OCC4CC4)cc3)cc1	11072	2
1034680	actual	3	5.65854134728041	enhancer	molregno	1034680	COc1ccc2c(CCc3c2onc3C(=O)N4CC5(C)CC4CC(C)(C)C5)c1	4952	16
715617	predicted	3.13340162377546	5.0163032384791	enhancer	molregno	715617	COc1ccc(cc1OC)C2CC2C(=O)c3ccc(cc3)N4CCN(C)CC4	4624	3
964947	actual	3	5	enhancer	molregno	964947	COc1ccccc1CNC(=O)C2CCC(=O)N(CCCc3ccccc3)C2	5785	2
1992657	predicted	5.5425	2.7293156827706	inhibitor	molregno	1992657	CCOc1ccc(cc1)N2CC(C2)Oc3ccc(cc3)[C@H](C)NC(=O)C4CC4	11074	2
491556	predicted	3.17794922811056	5.3191397926266	enhancer	molregno	491556	CCOC(Cc1ccc(OCCN2CCC(=CC2)c3ccccn3)cc1)C(=O)O	3645	3
760571	actual	3	5.01737409606942	enhancer	molregno	760571	COc1ccc(CCNC2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1	6465	5
1017678	actual	3	5.06963592814139	enhancer	molregno	1017678	CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)COc2cccc3CC(C)(C)Oc23	6693	3
1445626	predicted	3.24417273811038	5.14341734086558	enhancer	molregno	1445626	COc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)NCCO	8865	2
1032297	actual	3	5.01737409606942	enhancer	molregno	1032297	Cc1ccc(cc1)S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(ccc2C)S(=O)(=O)N3CCOCC3	6573	3
1790907	predicted	3.13071968632009	5.37710353610552	enhancer	molregno	1790907	CN(CCC(N1CCOCC1)c2cc3ccccc3s2)Cc4ccccc4	9951	4
628487	predicted	4.635292267251	2.12592579847758	inhibitor	molregno	628487	NCCCCN(Cc1ccc2ccccc2n1)C3CCCc4cccnc34	4364	3
647055	predicted	3.14928958266609	5.18434374821922	enhancer	molregno	647055	CC1(C)[N+](=C2C=CC(=CC2=[N+]1[O-])CN3CCN(C\C=C\c4ccccc4)CC3)[O-]	4419	2
1089571	actual	3	5.19426522798427	enhancer	molregno	1089571	Cn1cc(CN2CCN(CCO)CC2)c(n1)c3ccc(Oc4ccccc4)cc3	6332	4
1143398	predicted	3.24565647598264	5.06577661042144	enhancer	molregno	1143398	CS(=O)(=O)c1ccc(cc1)N2CCC(CC2)C3CCN(CC3)c4ccc(cn4)C#N	7467	2
781102	predicted	5.486	2.00043451177402	inhibitor	molregno	781102	CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3N4CCCC4	6596	3
863341	actual	3	5.21260809288144	enhancer	molregno	863341	COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c(c2)[N+](=O)[O-])cc1	5857	8
2016777	predicted	3.13024865035145	6.25774086394487	enhancer	molregno	2016777	O=C(N1CCOCC1)c2nn(C3CCCN(C3)C4COC4)c5c2CS(=O)(=O)c6ccccc56	10947	9
1622331	predicted	3.67385524032702	5.02373418794338	enhancer	molregno	1622331	COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4CCCC4)c(cnc3[nH]2)C(=S)N	9497	5
1987605	predicted	3.11743839606055	5.54220537003965	enhancer	molregno	1987605	C[C@@H](NC(=O)Nc1cc2[nH]nc(C(=O)NCC3CCCC(O)C3)c2cn1)c4ccccc4	11151	2
668976	predicted	4.4315	4.5853565593725	inhibitor	molregno	668976	CN(C)CCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccc(N)cc4C(=O)c1c23	154	61
788753	actual	3	6.19497660321606	enhancer	molregno	788753	COCC(=O)N(C)C1(CCCC1)c2nnnn2CCOC(=O)Nc3cccc4ccccc34	5275	11
851649	actual	3	5.15806815492241	enhancer	molregno	851649	Oc1nc2cc3OCOc3cc2cc1CN(Cc4nnnn4CC5CCCO5)C6CCCC6	4928	17
429944	predicted	3	4.98661720187432	enhancer	molregno	429944	CCOc1ccc(\C=C\C(=O)c2c(OCC)cccc2OCC)c(OCC)c1	3283	2
1176741	predicted	4.33725	2.86354091684275	inhibitor	molregno	1176741	OC(=O)c1ccc(cc1)C2CCC3(CC2)OOC4(O3)C5CC6CC(CC4C6)C5	7651	2
192815	predicted	4.4315	3.47910481193616	inhibitor	molregno	192815	NCCc1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3	429	2
218768	predicted	3.02576022279881	5.02394984320483	enhancer	molregno	218768	C[C@@H]1CCC(=O)C(C)[C@@]1(C)\C=C\C2(C)CCc3c(O)c(Cl)c(C)c(C=O)c3O2	1931	2
2027851	predicted	4.47939776360834	2.786049002996	inhibitor	molregno	2027851	CC(C(=O)NCc1ccc(nc1N2CCCC2)C(F)(F)F)c3ccc(CNS(=O)(=O)C)c(C)c3	11104	2
982922	actual	3	8.99995656838041	enhancer	molregno	982922	CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)C3=C1CCC3	6542	11
2045518	predicted	3.03498008707426	5.10451554230646	enhancer	molregno	2045518	Nc1ncc(cc1OC(F)F)c2cc(nc(n2)N3CC[C@H](F)C3)[C@H]4CC[C@H](C4)N5CCOCC5	11332	2
2045519	predicted	3.03498008707426	5.10451554230646	enhancer	molregno	2045519	Nc1ncc(cc1OC(F)F)c2cc(nc(n2)N3CC[C@H](F)C3)[C@H]4CC[C@@H](C4)N5CCOCC5	11332	2
2045148	predicted	3.32691457973681	5.22142251033589	enhancer	molregno	2045148	CC1CCCCN1C2CN(C2)c3cc(nc(n3)N4CCC(F)(F)C4)c5cnc(N)c(OC(F)F)c5	11332	2
2024455	predicted	3.4205	6.30749009781351	enhancer	molregno	2024455	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3ccnc(N4CCOCC4)c3F)cc1	11031	2
812286	predicted	4.39693589635164	3.20828961090582	inhibitor	molregno	812286	CC(N1CCN(CC1)c2ccc(F)cc2)C(=O)Nc3cccc(c3)S(=O)(=O)N4CCOCC4	7058	6
812515	actual	3	5.28806501849961	enhancer	molregno	812515	COCCNC(=O)C(N(CCOC)C(=O)CCC(=O)Nc1ccccn1)c2ccc(F)cc2	6833	3
22948	predicted	3.01437541851771	5.04298614426953	enhancer	molregno	22948	CN1[C@@H]2CCC1C(Cc3ccc(C)cc3)C(C2)c4ccc(C)cc4	875	4
1821943	predicted	3	5.07534595372827	enhancer	molregno	1821943	C1C[C@@H](CC[C@@H]1NC2CCc3ccccc3CC2)c4ccccc4	9860	3
1821944	predicted	3	5.07534595372827	enhancer	molregno	1821944	C1C[C@@H](CC[C@H]1NC2CCc3ccccc3CC2)c4ccccc4	9860	3
299510	predicted	3.03490619773256	5.17235881677588	enhancer	molregno	299510	C(C1CCc2ccccc2C1)N3CCC(Cc4ccccc4)CC3	2341	4
1821942	predicted	3.0149832084528	5.15719054094573	enhancer	molregno	1821942	C(C1CCN(CC1)C2CCc3ccccc3CC2)c4ccccc4	9859	3
1149386	predicted	3.02875083703541	5.13955253702125	enhancer	molregno	1149386	C(C(c1ccccc1)c2ccccc2)[C@@H]3CCCN4CCCC[C@H]34	7502	3
281417	predicted	4.771	2.97598923915168	inhibitor	molregno	281417	C[C@H]1C2Cc3ccc(Nc4ccccn4)cc3[C@@]1(C)CCN2CC5CC5	242	4
1832513	predicted	3.19465425495186	5.50019554007722	enhancer	molregno	1832513	C(CNC1CCN(Cc2ccccc2)CC1)Cn3ccc4ccccc34	10012	3
1587766	predicted	3	5.0199747214073	enhancer	molregno	1587766	CCCCCn1c2ccccc2c3cc(ccc13)C(=O)NN4CCCCC4	9367	2
408873	predicted	3.14069397266997	5.02664517083925	enhancer	molregno	408873	CCCC(N1CCC2(CC1)N(CNC2=O)c3ccccc3)c4ccccc4	1967	5
1757237	predicted	3.02814550488323	5.20909636433246	enhancer	molregno	1757237	CCN(CC)c1ccc(cc1)C(=O)NCCCn2c(C)cc3ccccc23	9813	2
808479	actual	6.541	2.00043451177402	inhibitor	molregno	808479	CCN(CCNC(=O)C1CN(CCc2ccccc2)C(=O)C1)c3ccccc3	6206	4
2019678	predicted	4.90175	3.32867333615158	inhibitor	molregno	2019678	C[C@H](NC(=O)C)c1ccc(OC2CCN(C2)c3ccc(OC4CCC4)nc3)cc1	11031	2
1116515	actual	3	6.19497660321606	enhancer	molregno	1116515	CC(C)N(CCCNC(=O)CC1Oc2ccccc2NC1=O)Cc3ccccc3	6091	4
789883	actual	5.634	2.00043451177402	inhibitor	molregno	789883	CN(C)c1ccc(cc1)C(N(C2CC2)C(=O)c3occc3)C(=O)NC4CCCC4	6143	4
750420	actual	3	4.98262590393058	enhancer	molregno	750420	COc1cccc(CNC(=O)CCC2CCCN(C2)C(=O)c3cccnc3SC)c1	5110	6
934795	actual	3	5.90799732148669	enhancer	molregno	934795	CC(C)CC(NC(=O)N)C(=O)OCC(=O)N(Cc1ccccc1)Cc2ccccc2	6975	3
1111660	actual	5.03	2.00043451177402	inhibitor	molregno	1111660	Cc1ccc(cc1S(=O)(=O)N2CCCCC2)C(=O)N3CCN(CC3)c4ccccc4O	7268	6
82122	predicted	4.62857724705104	3.81210507206953	inhibitor	molregno	82122	CS(=O)(=O)N1CC2(CCN(CC2)C(=O)C(N)COCc3ccccc3)c4ccccc14	2026	2
972970	actual	7.657	2.00043451177402	inhibitor	molregno	972970	O=C(NCCCN1CCCC1)c2ccc3SCCN(Cc4ccccc4)c3c2	5535	13
2046428	predicted	3	5.13119906375039	enhancer	molregno	2046428	O=C(NCCCCN1CCCC1)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)Nc4ncc(C#N)s4)C35CC5	11320	3
2031401	predicted	3	5.11091531852095	enhancer	molregno	2031401	CC(C)Nc1nc(cc2N=CN(C)C(=O)c12)c3ccc(N4CCC(CO)C4)c(c3)S(=O)(=O)C	10921	2
2036239	predicted	4.446	3.95176298314704	inhibitor	molregno	2036239	CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Nc3nn(cc3C(=O)N)[C@H]4CCCC[C@@H]4C#N)cc2	11278	3
573578	predicted	4.28976871998142	3.4427184924775	inhibitor	molregno	573578	Cl.CC(C)n1cnc2c(NCc3ccc(s3)c4cocc4)nc(N[C@@H]5CC[C@@H](N)CC5)nc12	4029	6
573745	predicted	4.28976871998142	3.57105318886451	inhibitor	molregno	573745	Cl.CC(C)n1cnc2c(NCc3ccc(s3)c4occc4)nc(N[C@@H]5CC[C@@H](N)CC5)nc12	4029	6
2035556	predicted	3	5.09678137238284	enhancer	molregno	2035556	CC[C@H](C)n1c2cnccc2c3cnc(Nc4ccc(nn4)N5CCC(CC5)NC)nc13	9632	2
2035540	predicted	3	5.09678137238284	enhancer	molregno	2035540	CC[C@@H](C)n1c2cnccc2c3cnc(Nc4ccc(nn4)N5CCC(CC5)NC)nc13	9632	3
1608509	predicted	3.04268233158995	5.45644964312915	enhancer	molregno	1608509	C(Oc1ccc2CCN(CCc2c1)C3CCCCC3)c4ccccc4	9407	2
53771	predicted	3.00575016740708	6.47766529302888	enhancer	molregno	53771	CCC(=O)C1C2CCC(CC1c3ccc(CC)c4ccccc34)N2C	7	4
53772	predicted	3.00575016740708	6.47766529302888	enhancer	molregno	53772	CCC(=O)C1C2CCC(CC1c3ccc4cc(CC)ccc4c3)N2C	7	4
230719	predicted	3.04846497716198	5.07611458443232	enhancer	molregno	230719	COC1Cc2ccccc2C3(CCN(CCCc4ccccc4)CC3)O1	1671	14
1327541	predicted	4.477	2.21629850302315	inhibitor	molregno	1327541	C[C@H](CCC=C(C)C)C1=C(O)C(=O)C(=C(N[C@H](C)c2ccccc2)C1=O)C	8405	2
1424691	predicted	4.35400066962833	3.09927414830665	inhibitor	molregno	1424691	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C(=C4\C(=C/NCC=C)\C(=O)CC[C@]34C)O	8771	4
1995403	predicted	3.2104829612694	5.22814952752465	enhancer	molregno	1995403	CO[C@H]1CCN(C1)c2ncc(Cl)c(n2)N3CC[C@H](C3)Oc4ccc(cc4)[C@H](C)NC(=O)C	11031	2
1137726	predicted	3.57091688987611	5.66176784406658	enhancer	molregno	1137726	Cc1cc(CCCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F	7433	2
1608185	predicted	4.85968257125153	4.12279377809547	inhibitor	molregno	1608185	[Br-].[Br-].C(CCCC[n+]1ccccc1)CCCC[n+]2cccc3ccccc23	1401	3
105767	predicted	3.03565562213868	5.48609614954363	enhancer	molregno	105767	C(CN1CCCCC1)\C=C/c2c3CCCCCc3nc4ccccc24	1054	2
182637	predicted	3	5.37356024214337	enhancer	molregno	182637	CCCCCOc1cc(C(=O)OC2CC3CCC(C2)N3C)c4ccccc4n1	652	6
828919	actual	3	5.01737409606942	enhancer	molregno	828919	CCOc1ccccc1N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c3ccc(C)cc3	6592	4
883134	actual	3	5.34748739690298	enhancer	molregno	883134	CC(C)CCNC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)Nc2ccccn2	7004	3
2047266	predicted	3.14096577661052	5.23921245724272	enhancer	molregno	2047266	CC(=O)c1csc(CNC(=O)[C@H]2[C@@H]([C@H]3C=C[C@@H]2C34CC4)C(=O)NCC5CCNCC5)n1	11320	3
19604	predicted	3.19684797677964	5.0792917435928	enhancer	molregno	19604	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@H](C3)c4ccc(C\N=C(\C)/N)cc4	1210	5
1102633	actual	3	8.99995656838041	enhancer	molregno	1102633	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2ccc3OCCOc3c2)C4=C1CCC4	6632	3
993139	predicted	3	6.18872759498051	enhancer	molregno	993139	CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2ccc3OCOc3c2)C4=C1CCC4	6542	4
951740	actual	3	5.26884531229258	enhancer	molregno	951740	COc1ccc(NC(=O)c2cc(ccc2N3CCCCC3)S(=O)(=O)N4CCCCC4)cn1	5484	6
789225	predicted	5.961	2.00043451177402	inhibitor	molregno	789225	CCN(CC)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc3NC(=O)CCc3c2)c(C)c1	5701	8
887161	actual	3	5.2498774732166	enhancer	molregno	887161	COc1ccccc1NC(=O)Nc2cc(OC)c(NC(=O)CN3CCCCC3)cc2OC	4945	14
393289	predicted	3.2486091350629	5.29202215877656	enhancer	molregno	393289	CC#CCOc1ccc(cc1)S(=O)(=O)CC2(CCN(CC2)S(=O)(=O)c3c(C)nn(C)c3C)C(=O)NO	2977	4
213453	predicted	4.42247632464826	2.15302168676857	inhibitor	molregno	213453	Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CNC(=O)C2=NOC(CCCC(=O)Nc3ncc[nH]3)C2)C(=O)O	737	4
1794889	predicted	3.11865583025007	5.5433635943423	enhancer	molregno	1794889	COc1ccc(CCCCC(=O)CCc2ccc(OC)c(OC)c2)cc1OC	9974	2
1946075	predicted	4.34165647598265	3.31443880671155	inhibitor	molregno	1946075	COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CCc3ccc(OC(=O)CCCC(=O)O)cc23	4337	4
1615691	predicted	3.17331825829463	5.16660162443909	enhancer	molregno	1615691	COCOCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](OCOC)C(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13	3347	3
1741279	predicted	3.01143937264017	5.00336830950274	enhancer	molregno	1741279	O.Cl.COc1ccc(Cl)c2C=C(CN3CCC(CC3)C(=O)N4CCCCC4)CCc12	9704	2
937247	predicted	3.01516400726584	6.34484257794652	enhancer	molregno	937247	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2ccc(C)c(F)c2)C3=C1CCCC3	6632	4
938607	predicted	3.16816026640342	6.39083217761163	enhancer	molregno	938607	CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2ccc(C)c(F)c2)C3=C1CCC3	6542	4
545263	predicted	3.23083777261694	5.18739136135343	enhancer	molregno	545263	Cl.C1Cc2ccccc2[C@@H]3CCN(C[C@H]13)C4[C@@H]5C[C@H]6C[C@H](C[C@@H]4C6)C5	391	2
1403089	predicted	4.64754702177088	3.50322539434467	inhibitor	molregno	1403089	O=C(NCC(N1CCN(CC1)c2ccccc2)c3occc3)C4CCCCC4	4948	2
1586316	predicted	3	5.17736223626857	enhancer	molregno	1586316	O=C(COc1cccc2ccccc12)NNC(=S)NCCCCC3CCCCC3	9353	3
108733	predicted	4.3465	2.82266514731371	inhibitor	molregno	108733	CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccnc2	33	3
231040	predicted	4.34516666666667	3.43704498347584	inhibitor	molregno	231040	COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc3ccncc3)C(C)(C)C	1862	3
231493	predicted	4.33175	3.71447150411286	inhibitor	molregno	231493	COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc3cccnc3)C(C)(C)C	1862	3
108104	predicted	4.3465	3.57771929812174	inhibitor	molregno	108104	CNC(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)c2cnc3ccccc3c2	568	2
609444	predicted	4.34064821066154	3.61357842908185	inhibitor	molregno	609444	COCC[C@H]1CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@H]13)C(=O)NCCO	249	3
1102160	actual	3	5.41017446508905	enhancer	molregno	1102160	CCCc1cc(C(=O)N2CCCC(C2)C(=O)c3cc(C)c(OC)c(C)c3)n(C)n1	6355	6
1217668	actual	3	5.23113882538659	enhancer	molregno	1217668	Cc1cc(C)c(c(C)c1)S(=O)(=O)NCC2CCC(CC2)C(=O)NCc3ccccn3	7846	2
833641	actual	3	8.99995656838041	enhancer	molregno	833641	CC1CCN(CC1)C(=O)C2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2	6254	6
2024385	predicted	3.03700085000121	5.26496949482057	enhancer	molregno	2024385	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3ccnc(OCC(C)(C)O)c3)cc1	11031	2
552987	predicted	3.10142520056473	5.5760199105958	enhancer	molregno	552987	Cl.Cl.Cl.NC(=N)N1CCc2ccc(OCC3CCN(Cc4cccc(N)c4)CC3)cc2C1	2507	3
549176	predicted	3.10142520056473	5.5760199105958	enhancer	molregno	549176	Cl.Cl.Cl.NC(=N)N1CCc2ccc(OCC3CCN(Cc4ccccc4N)CC3)cc2C1	2507	3
810582	actual	5.416	2.00043451177402	inhibitor	molregno	810582	CN(C)c1ccc(cc1)C(N2CCN(CC2)C(=O)c3occc3)c4nnnn4C(C)(C)C	4516	9
1281334	predicted	3	5.21933325574011	enhancer	molregno	1281334	COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCN3CCN(C)CC3)n1	8054	3
356883	predicted	4.4315	4.68360650040212	inhibitor	molregno	356883	CCN1CCC(CC1)NC(=O)c2nc(N3CCN(CC3)c4ncccn4)c5nccn5c2C	2740	2
2085607	predicted	4.36792464347437	3.09194468772515	inhibitor	molregno	2085607	CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)C#C)CCC[C@]23C)c1	8662	2
1161573	predicted	3.13103180812122	5.70453456012584	enhancer	molregno	1161573	COc1cccc(NCCC2(CCOC(C)(C)C2)c3ccc(C)cc3)c1	7557	2
759143	actual	3	5.06963592814139	enhancer	molregno	759143	COc1cccc(OC)c1OCCCN2CCC(Cc3ccccc3)CC2.OC(=O)C(=O)O	6893	9
499152	predicted	4.44025	3.83179426783223	inhibitor	molregno	499152	COc1cccc(C(O)C2CCN(CCc3ccc(C)cc3)CC2)c1OC	3582	2
686228	predicted	4.5955	3.62483049195074	inhibitor	molregno	686228	CC1(C)Oc2cc(cc(O)c2[C@@H]3C[C@@H](O)CC[C@@H]13)N4C5CC6CC4CC(C5)O6	4474	3
686227	predicted	4.5955	3.62483049195074	inhibitor	molregno	686227	CC1(C)Oc2cc(cc(O)c2[C@@H]3C[C@H](O)CC[C@@H]13)N4C5CC6CC4CC(C5)O6	4474	3
446390	predicted	4.8065	3.3684700592284	inhibitor	molregno	446390	COC(=O)[C@@H](CO)[C@H]1C[C@@H]2C(CCC3C2Nc4cccc(OC)c34)C/C/1=C\C	3450	2
1231996	predicted	3	5.2631980109553	enhancer	molregno	1231996	CCN(CC)CCC(O)(c1ccc2OCOc2c1)c3cc(OC)c(OC)c(OC)c3	7910	2
1385048	predicted	3.72725033481417	5.33040948618522	enhancer	molregno	1385048	CN1CCC23[C@H]4CC[C@H](O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]2Oc6c(O)ccc(C[C@@H]14)c36	280	2
49206	predicted	3.18753063169585	5.29934004851116	enhancer	molregno	49206	CCCCN1CCC(COc2nc3ccc(Cl)cc3c4NCCCCc24)CC1	1939	2
560551	predicted	3.39163123216977	5.11646394512539	enhancer	molregno	560551	CCN(CC)CCN1CCN2C(=O)C(=C(N=C2C1(C)C)C(=O)NCc3ccc(F)cc3)O	3207	3
344962	predicted	4.36593233158995	2.92620652301548	inhibitor	molregno	344962	CN(C)CCCCN1CC(c2ccccc2)c3ccc(C)c(C)c3C1	2651	3
600959	predicted	3.16324847982787	6.42784345001801	enhancer	molregno	600959	O=C(NC1C2CC3CC(CC1C3)C2)N4CCCCC4Cc5ccccc5	4209	2
601034	predicted	3.16324847982787	6.42784345001801	enhancer	molregno	601034	O=C(NC1C2CC3CC(CC1C3)C2)N4CCCC(Cc5ccccc5)C4	4209	2
601035	predicted	3.16324847982787	6.42784345001801	enhancer	molregno	601035	O=C(NC1C2CC3CC(CC1C3)C2)N4CCC(Cc5ccccc5)CC4	4209	2
853318	predicted	4.369	3.67937146629986	inhibitor	molregno	853318	COc1cc(O)c(C(CCN2CCCC2)c3ccc(cc3)N(C)C)c(OC)c1	5580	15
330901	predicted	4.32212415126917	3.83789467349932	inhibitor	molregno	330901	OC(=O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c4ccccc14	2557	5
776042	actual	3	5.05217801166507	enhancer	molregno	776042	COc1cc2C(C3CCCCN3C(=O)c2cc1OC)C(=O)N(C)C4CCCCC4	5537	5
252870	predicted	3	5.84164126535269	enhancer	molregno	252870	O=C(N[C@@H](CCc1ccccc1)C#N)[C@@H](NC(=O)N2CCOCC2)C3CCCCC3	113	2
122860	predicted	3.9865	5.14499798578043	enhancer	molregno	122860	C\C=C\C(NC(=O)c1ccc(cc1)C(=N)N)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2	897	4
283040	predicted	3.9865	5.14499798578043	enhancer	molregno	283040	C\C=C\[C@@H](NC(=O)c1ccc(cc1)C(=N)N)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2	897	3
758045	actual	4.975	2.00043451177402	inhibitor	molregno	758045	CC1CN(CCN1c2cccc(C)c2)C(=O)C3CCN(CC3)S(=O)(=O)c4c(C)onc4C	4698	8
1087126	predicted	3.03536631083833	5.9303985118955	enhancer	molregno	1087126	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2cc(OC)cc(OC)c2)C3=C1CCC3	6632	3
1275792	predicted	3.13022299258123	5.11952691666914	enhancer	molregno	1275792	Cl.CCNC(=O)c1noc(c1NC(=O)[C@@H]2CC[C@@H](CN)CC2)c3cc(C(C)C)c(O)cc3O	8017	3
1177349	predicted	3.10241227562435	5.20906837957183	enhancer	molregno	1177349	CCNc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c5CC(C)(C)CCc15	7639	5
398793	predicted	3.11880927771128	6.28487799391571	enhancer	molregno	398793	CCO\N=C\c1c(N)ncnc1N2CCN(CC2)C(=O)Nc3ccc(cc3)N4CCCCC4	3024	4
105884	predicted	3.06628897263436	5.58987740961806	enhancer	molregno	105884	[I-].COc1cc(cc(OC)c1OCc2ccccc2)C(=O)OCCCC[N+](C)(C)C	622	2
281205	predicted	3	5.11560190265586	enhancer	molregno	281205	CCCCC(CCCC)Nc1nc(C)nc2c1nnn2c3ccc(cc3Br)C(C)C	1084	2
352174	predicted	3	5.05929665269357	enhancer	molregno	352174	Cc1[nH]c2ccc(Cl)cc2c1C3CCN(CC4CCCCCCC4)CC3	2705	5
903431	actual	3	5.2498774732166	enhancer	molregno	903431	CCOC(=O)C1CCCN(C1)S(=O)(=O)c2cc(OCC(=O)NC3CCCCC3)c(C)cc2Cl	5045	11
355444	predicted	4.28342464347436	3.32970723275017	inhibitor	molregno	355444	CC(C)C1(CCCCC1)N2CCC3(CC2)C(CNC3=O)c4ccc(F)cc4	2730	2
206897	predicted	3	5.1406295580054	enhancer	molregno	206897	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(COC2CCCCO2)C(=O)CF	494	2
820414	predicted	3.02180301246103	5.40863379347718	enhancer	molregno	820414	CCc1cccc(C)c1NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N3CCCCCC3	6222	3
859735	predicted	3.01453534164069	5.39214359876675	enhancer	molregno	859735	CCc1cccc(C)c1NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N3CCC(C)CC3	6222	3
1113281	actual	3	5.86530142610254	enhancer	molregno	1113281	CCN1C=C(C(=O)NCCCOC)C(=O)c2cc(ccc12)S(=O)(=O)N(C)C3CCCCC3	6240	3
801873	predicted	3	5.2731613460837	enhancer	molregno	801873	CCOCCCNC(=O)C1=CN(C)c2ccc(cc2C1=O)S(=O)(=O)N(C)C3CCCCC3	6240	5
808818	predicted	4.33552104140446	3.23008019387516	inhibitor	molregno	808818	CC(C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N2CCC(CC2)C(=O)N3CCC[C@H]3C(=O)O	1232	3
927922	actual	3	5.54967192186827	enhancer	molregno	927922	CC1CCN(CCCN(Cc2occc2)C(=Nc3ccc(C)c(C)c3)S)CC1	6624	7
332253	predicted	3.21000007229623	5.22506733110458	enhancer	drug	BALICATIB	CCCN1CCN(CC1)c2ccc(cc2)C(=O)NC3(CCCCC3)C(=O)NCC#N	2565	9
1962479	predicted	3.03498008707426	5.36233592983685	enhancer	molregno	1962479	CCCC(=O)C1=C(N)C(=O)N(CCCN2CCN(CC2)c3ccc(C)cc3)N=C1C	4004	2
2000032	predicted	3	5.31280067213811	enhancer	molregno	2000032	COC[C@H](C)N(C)c1nccc(n1)N2CC[C@H](C2)Oc3ccc(cc3)[C@H](C)NC(=O)C	11031	2
1544308	predicted	3.27945368059748	5.33041762035178	enhancer	molregno	1544308	C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](O)[C@H](N)Cc3ccccc3)C(=O)N	275	2
425831	predicted	3.2419721112621	5.50019554007722	enhancer	molregno	425831	CC(C)(C)CCN1N=C(CC(C)(C)C)C(=C(C1=O)C2=NS(=O)(=O)c3cc(NS(=O)(=O)C)ccc3N2)O	3306	3
2093157	predicted	3	5.12937603571776	enhancer	molregno	2093157	COc1ccc(cc1OC)c2nn(CCN3CCC(CN(C)C)CC3)c4ncnc(N)c24	11660	2
2085615	predicted	4.34861416397058	3.63219994282866	inhibitor	molregno	2085615	CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)C=C)CCC[C@]23C)c1	8662	4
345846	predicted	4.42681714551855	3.99780975049911	inhibitor	molregno	345846	CCN(C\C=C\C(=C\C(=O)O)\C)c1ccc2c(c1)C(C)(C)CCC2(C)C	2657	4
322017	predicted	4.4245	2.48334038180111	inhibitor	molregno	322017	Cc1cc(C[C@H](O)\C=C\[C@H]2CCCC(=O)N2CCCCCCC(=O)O)ccc1O	2482	2
544995	predicted	3.01601512169623	5.37728682894515	enhancer	molregno	544995	Cl.Cl.C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC4CC4)N5CCCCC5	242	4
281366	predicted	3.01841502024485	5.13007152957863	enhancer	molregno	281366	C[C@H]1C2Cc3ccc(cc3[C@@]1(C)CCN2CC4CC4)N5CCCCC5	242	4
838276	predicted	5.0535	2.95858197645352	inhibitor	molregno	838276	CCN(CC)CCC(c1ccc(cc1)N(C)C)c2c(O)cc(OC)cc2OC	5580	11
926563	actual	3	5.45425837176016	enhancer	molregno	926563	CCC(Oc1ccc2OC(C)(C)CC(=O)c2c1)C(=O)NCCN3CCCCCC3.OC(=O)C(=O)O	5256	18
886703	actual	3	8.99995656838041	enhancer	molregno	886703	O=C(CC1Oc2ccccc2NC1=O)NCCCN3CCN(CC3)C4CCCCC4	6091	2
122861	predicted	3.9865	5.44331865442929	enhancer	molregno	122861	CC(C)C(NC(=O)c1ccc(cc1)C(=N)N)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2	897	4
283510	predicted	3.9865	5.42469857576155	enhancer	molregno	283510	CC(C)[C@@H](NC(=O)c1ccc(cc1)C(=N)N)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2	897	3
724683	predicted	3	5.06963592814139	enhancer	molregno	724683	CCN(CC)CCN(Cc1cc2cc3OCCOc3cc2nc1O)C(=NCCCOC)S	6737	2
772837	actual	3	5.06963592814139	enhancer	molregno	772837	CCOCCCN=C(S)N(CCCN(C)C)Cc1cc2cc3OCCOc3cc2nc1O	6767	5
1794602	predicted	3.2363520492885	5.86983342976966	enhancer	molregno	1794602	CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N(Cc2ccccc2OC)C(=N)N)C(=O)O	9972	4
882039	actual	3	8.99995656838041	enhancer	molregno	882039	CC(C)C(NS(=O)(=O)c1ccc2N(C)C(=O)Oc2c1)C(=O)N3CCN(CC3)C4CCCCC4	5711	2
914975	actual	4.595	2.00043451177402	inhibitor	molregno	914975	COc1ccc(cc1)N2CCN(CCCNC(=O)C3CCCN(C3)S(=O)(=O)c4c[nH]cn4)CC2	4645	11
293440	predicted	3.06166808333535	4.99086832767098	enhancer	molregno	293440	NC(=N)N1CCC[C@@H](NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CO)NC(=O)OCc3ccccc3)C1O	311	3
182558	actual	3	5	enhancer	drug	DIGOXIGENIN	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5	443	17
1151803	predicted	3.14355316994169	5.12430768628174	enhancer	molregno	1151803	CC(C(=O)N(C)C1CCCCC1)C2(O)CCN(CCc3ccccc3Cl)CC2.OC(=O)\C=C/C(=O)O	449	5
805589	actual	3	5.17609125905568	enhancer	molregno	805589	CCOc1ccc(NC(=O)N(C2CCCCCC2)C3CCN(CC3)C(=O)C)cc1	6286	2
649168	predicted	3	6.00647064742963	enhancer	molregno	649168	CC1=CC[C@H](CC1)[C@@](C)(O)CCCC(C)(C)NC(=S)N\N=C/c2ccccc2	4427	7
28391	predicted	3.20143369300393	5.27354771766744	enhancer	molregno	28391	CN(CCc1ccccc1)C(=O)[C@H]2CCCC[C@@H]2C(=O)N[C@H](CCCN=C(N)N)C=O	1945	2
28584	predicted	3.11901653593224	5.27354771766744	enhancer	molregno	28584	CN(CCc1ccccc1)C(=O)[C@@H]2CCCC[C@@H]2C(=O)N[C@H](CCCN=C(N)N)C=O	1945	2
27577	predicted	3.20143369300393	5.27354771766744	enhancer	molregno	27577	CN(CCc1ccccc1)C(=O)[C@@H]2CCCC[C@H]2C(=O)N[C@H](CCCN=C(N)N)C=O	1945	2
27551	predicted	3.20143369300393	5.27354771766744	enhancer	molregno	27551	CN(CCc1ccccc1)C(=O)C2CCCCC2C(=O)N[C@H](CCCN=C(N)N)C=O	1945	2
581985	predicted	3	5.22331900697227	enhancer	molregno	581985	NCCCCNC(=O)CC1CN[C@@H]([C@H](C1)C(=O)NO)C(=O)N2CCC(C2)c3ccccc3	4074	4
886005	actual	3	5.01737409606942	enhancer	molregno	886005	CCCN(CCC)CCCN=C(S)Nc1ccc2N=C3CCCCCN3C(=O)c2c1	5433	5
371579	predicted	3.19684797677964	5.36367472398603	enhancer	drug	TOMOPENEM	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@H]3C[C@H](N(C)C3)C(=O)N4CC[C@@H](C4)NC(=O)CNC(=N)N	1210	48
371594	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	371594	C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=[14C](N2C1=O)C(=O)O)S[C@H]3C[C@H](N(C)C3)C(=O)N4CC[C@@H](C4)NC(=O)CNC(=N)N	1210	3
345658	predicted	4.33425	3.96181439660851	inhibitor	molregno	345658	CCN(C\C=C\C(=C\C(=O)O)\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C	2660	4
343811	predicted	4.39832176455112	2.34132167490513	inhibitor	molregno	343811	COCc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1	2644	5
1608605	predicted	4.33425	2.97228963816838	inhibitor	molregno	1608605	C(COc1ccc2CCN(CC3CCCO3)CCc2c1)CN4CCCCC4	9408	3
229449	predicted	3.19631647370975	5.14334390060506	enhancer	molregno	229449	NCCCC[C@H](NC(=O)[C@@H]1C=CCN1C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C(=O)C(=O)O	139	3
889246	actual	3	6.38021124171161	enhancer	molregno	889246	CC(C)[C@H](Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N2CCOCC2)C(=O)OCC(=O)N(C(C)C)C(C)C	4993	14
290489	predicted	4.48062962731217	2.60033580351722	inhibitor	molregno	290489	Cc1cccc(SCC(O)CC[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCCCCCC(=O)O)c1	380	9
443452	predicted	4.67139408843573	4.02839675666553	inhibitor	molregno	443452	CCCCC\C=C\C(O)C(O)\C=C\c1c(CC(O)C(C)(C)O)ccc(O)c1CO	3706	4
1369138	predicted	4.32575	3.22609018409953	inhibitor	molregno	1369138	CC(C)NC[C@]1(C)CCC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C	8662	3
620119	predicted	3.14394087502882	5.15576312335171	enhancer	molregno	620119	Cl.CCCCCCCCCCCCc1ccc(cc1)C(=O)NC2(CC2)C(=N)N	4331	3
1780889	predicted	4.30014252856778	2.74366761854913	inhibitor	molregno	1780889	CC(C)(C)OC(=O)N\C(=N\C(=O)OC(C)(C)C)\NCCCC(=O)NCCc1ccc(cc1)S(=O)(=O)N	9875	3
371586	predicted	3.35108320563353	5.40919073772483	enhancer	molregno	371586	C[C@@H](O)[C@H]([C@@H]1N=C([C@@H](S[C@H]2C[C@H](N(C)C2)C(=O)N3CC[C@@H](C3)NC(=O)CNC(=N)N)[C@@H]1C)C(=O)O)C(=O)O	139	3
1546892	predicted	3.19684797677964	5.1366021559325	enhancer	molregno	1546892	NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCc1ccccc1)C=O	650	2
1530916	predicted	3.01143937264017	5.300792370604	enhancer	molregno	1530916	Cl.COc1ccc2C(CCCN3C(C)(C)CCCC3(C)C)CCCc2c1	9157	2
1364871	predicted	3.02287874528033	5.03876779446265	enhancer	drug	Z-salignone	C\C=C\1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C	7127	2
1364870	predicted	3.02287874528033	5.03876779446265	enhancer	molregno	1364870	C\C=C/1\C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C	7127	2
1791636	predicted	3.19684797677964	5.13241330604566	enhancer	molregno	1791636	CC(C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N	2578	3
103093	predicted	3.19684797677964	5.322882922354	enhancer	molregno	103093	CC(C)[C@H]1NC(=O)\C=C/CCNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)N(C)C1=O	104	3
102811	predicted	3.19684797677964	5.322882922354	enhancer	molregno	102811	CC(C)[C@H]1NC(=O)C\C=C/CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)N(C)C1=O	104	3
462387	predicted	3.01769134181015	5.3517463119821	enhancer	molregno	462387	CO[C@@H]1CC[C@]2(C)OC[C@H](C)C3C[C@@H](C)[C@@H](OC(=O)C)[C@H]4C(C[C@H]1C)OC2[C@@H]34	3713	2
11340	predicted	4.2895	4.24991984554043	inhibitor	molregno	11340	CC(C)N(CCC(CCN1CCCCC1)(C(=O)N)c2ccccc2)C(C)C	2185	2
525956	predicted	3.11880927771128	5.26483314785397	enhancer	molregno	525956	CC(C)C[C@H](Nc1cc(C)nc(NCC2CCCCC2)n1)C(=O)NC3CCCC3.OC(=O)C(F)(F)F	3962	2
44649	predicted	4.33425	3.02044014952071	inhibitor	molregno	44649	CCCCCCCCCCCCCCN(CC)c1ccc(cc1)C(=O)O	620	3
485589	predicted	4.51075	3.324689223915	inhibitor	molregno	485589	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@H](C[C@]34C)N5CCOCC5)[C@@H]1CC[C@@H]2O	3331	2
1268545	predicted	3.08899187268755	4.98373031262731	enhancer	molregno	1268545	[I-].CCCCCCCCc1ccc(cc1)[C@@H]2CC[C@@H](CC2)[N+](C)(C)C	7993	2
1268546	predicted	3.05239145025666	5.36093193985949	enhancer	molregno	1268546	[I-].CCCCCCCCc1ccc(cc1)[C@@H]2CC[C@H](CC2)[N+](C)(C)C	7993	3
1528090	predicted	3.67547718523608	5.00371428118203	enhancer	molregno	1528090	CC(C)(C)OC(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1	9128	2
429281	predicted	3.01452440959112	5.11699421188749	enhancer	molregno	429281	ONC(=O)CCCCCCC(=O)NCCCNCCCCNCCSc1ccccc1	3288	12
60773	predicted	3.07449496593735	5.11605531951632	enhancer	molregno	60773	CC(C)(C)OC(=O)NC(CCCN=C(N)N)C(=O)NC12CC3CC(CC(C3)(C1)NCC(=O)O)C2	624	3
1949356	predicted	3.39369595355928	5.15740535198882	enhancer	molregno	1949356	NCCCNCCCCNCCCNC(=O)CCC(=O)N[C@H](CO)[C@H](O)c1ccc(cc1)[N+](=O)[O-]	10762	2
1492086	predicted	3.846868171022	5.35027201806845	enhancer	molregno	1492086	Cl.Cl.Cl.NCCCCCCN1CCN(CCCCCCCOc2ccccc2)CC1	8989	2
291585	predicted	3.19684797677964	5.322882922354	enhancer	molregno	291585	C[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC1=O	139	2
1561068	predicted	3.19684797677964	5.1591965086865	enhancer	molregno	1561068	CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)N)C=O	5	2
1143245	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	1143245	C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O	139	2
1820748	predicted	3.39369595355928	5.48383210859959	enhancer	molregno	1820748	CC(C)C[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	5	2
598064	predicted	3.39369595355928	5.4478750963306	enhancer	molregno	598064	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N	4251	2
598065	predicted	3.39369595355928	5.4478750963306	enhancer	molregno	598065	CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N	4251	2
1491487	predicted	3.10799703974187	5.29539314930309	enhancer	molregno	1491487	Clc1ccc(cc1)C2=CC(=O)c3cc4C(=O)C=C(Oc4cc3O2)c5ccc(Cl)cc5	1072	6
1491488	predicted	3.00925671455186	5.29539314930309	enhancer	molregno	1491488	Clc1cccc(c1)C2=CC(=O)c3cc4C(=O)C=C(Oc4cc3O2)c5cccc(Cl)c5	1072	4
761311	predicted	3.02083673685509	5.15227057569861	enhancer	molregno	761311	Brc1ccc(OC2=C(\C=C(/C#N)\c3nc4ccccc4s3)C(=O)N5C=CC=CC5=N2)cc1	6298	11
1992325	predicted	4.49174508644348	2.00043451177402	inhibitor	molregno	1992325	Cc1cc(ccc1c2ccc(cc2C(=O)O)c3nc(cs3)c4ccc(Cl)c(Cl)c4)C(=O)O	11182	2
1971712	predicted	3.63227270783024	5.080825745696	enhancer	molregno	1971712	Cc1ccoc1C(=O)Nc2ccc(N3C(=O)c4cccc(Cl)c4C3=O)c5ccccc25	10873	3
319785	predicted	5.00775	3.11549741880345	inhibitor	molregno	319785	CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C/1=C/c3oc(cc3)c4ccc(C(=O)O)c(Cl)c4	2485	4
548990	predicted	3.15266591991636	5.50485791660489	enhancer	molregno	548990	Cl.FC(F)(F)c1ccc2c(c1)[nH]c3c2c4C(=O)NC(=O)c4c5c6cccc7CNCCn(c67)c35	2392	7
507654	predicted	3.10513739408244	4.99392508042355	enhancer	molregno	507654	Fc1cc(cc(c1)c2ccc3NC(=O)COC(c4cccs4)(c5cccs5)c3c2)C#N	3509	2
1827380	predicted	3.01682651627811	5.02862213897813	enhancer	molregno	1827380	Clc1ccc(cc1)C23N(CCN2C(=O)c4ccncc34)C(=O)c5csc(n5)c6cccnc6	9990	2
1827394	predicted	3.0206396404915	5.01589392266962	enhancer	molregno	1827394	Clc1ccc(cc1)[C@@]23N(CCN2C(=O)c4ccncc34)C(=O)c5csc(n5)c6cccnc6	9990	2
1827463	predicted	3.0206396404915	5.01589392266962	enhancer	molregno	1827463	Clc1ccc(cc1)[C@]23N(CCN2C(=O)c4ccncc34)C(=O)c5csc(n5)c6cccnc6	9990	2
450396	predicted	3.13097073182379	5.06867030655627	enhancer	molregno	450396	Fc1cc(NC(=O)C2=CC=CN(C2=O)c3cccnc3)ccc1Oc4ccnc5[nH]ccc45	3367	3
895313	actual	3	8.99995656838041	enhancer	molregno	895313	O=C1NC(=O)\C(=C/c2ccc3c(Cc4ccccc34)c2)\C(=O)N1c5ccccc5	4640	8
931359	actual	3	5.60205999132796	enhancer	molregno	931359	O=C1OC(=Nc2ccccc12)c3ccccc3NS(=O)(=O)c4ccc5ccccc5c4	5195	9
243211	predicted	3.32240846033891	6.44853149868436	enhancer	molregno	243211	O=C1NC(=O)c2c1c3c4ccccc4n5[C@@H]6CC[C@@H](N6)n7c8ccccc8c2c7c35	798	12
190059	predicted	4.40687298229013	2.91231110225477	inhibitor	molregno	190059	OC(=O)c1ccc2OCc3ccccc3\C(=C/Cn4cnc5ccc(Cl)cc45)\c2c1	2267	2
189488	predicted	4.40687298229013	2.91231110225477	inhibitor	molregno	189488	OC(=O)c1ccc2OCc3ccccc3\C(=C/Cn4cnc5cc(Cl)ccc45)\c2c1	2267	2
852398	actual	3	4.98262590393058	enhancer	molregno	852398	Cc1ccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4ccc(cc4)S(=O)(=O)Nc5nccs5)cc1	4932	18
1752962	predicted	5.34345961034197	2.26753989156054	inhibitor	molregno	1752962	OC(=O)c1cc(ccc1O)n2c3Cc4ccccc4c3cc2c5ccccc5	9780	2
217344	predicted	5.04488753076535	2.53484868859531	inhibitor	molregno	217344	OC(=O)c1ccccc1NC(=O)c2ccc(Sc3ccc4ccccc4c3)cc2	1879	2
1969407	predicted	3.03559192993892	5.01010689984039	enhancer	molregno	1969407	Oc1cccc(c1)C(=O)Nc2cccc(c2)c3ccc(s3)C(=O)c4cccc(O)c4	10867	3
217258	predicted	4.56527744607357	2.71324916948553	inhibitor	molregno	217258	OC(=O)c1ccccc1NC(=O)c2ccc(Oc3ccc4cc(O)ccc4c3)cc2	1879	2
1726709	predicted	4.63570022391495	3.82304096792742	inhibitor	molregno	1726709	Brc1ccc(cc1)n2c(cc(C=C3C(=O)NC(=S)NC3=O)c2c4ccccc4)C5CC5	9593	2
2053930	predicted	4.6503094734352	2.00043451177402	inhibitor	molregno	2053930	OC(=O)c1ccc(NC(c2ccc(Br)cc2)c3ccc4ccccc4c3O)cc1	11359	2
302822	predicted	4.32295098220526	2.74814139648932	inhibitor	molregno	302822	Cc1ccc(cc1)[C@H](N2[C@H](C(=O)Nc3ccc(I)cc3C2=O)c4ccc(Cl)cc4)C(=O)O	2364	4
1784829	predicted	4.35653280781317	2.00043451177402	inhibitor	molregno	1784829	OC(=O)Cn1c(cc(c2ccccc2)c1c3ccc(Cl)cc3)c4ccccc4	9903	2
1342349	predicted	3	5.2367500094619	enhancer	molregno	1342349	CCOC(=O)C1=C(Nc2ccccc2C1=O)c3ccc(cc3)c4ccc(Cl)cc4	8508	2
2004457	predicted	3.2780699943954	5.56059558988901	enhancer	molregno	2004457	CC1(COC1)n2cc(C(=O)c3cncc(NC(=O)c4cccc(c4)C(F)(F)F)c3)c5cncnc25	11111	2
2018426	predicted	3	5.25009777003861	enhancer	molregno	2018426	NC(=O)c1cccc2c(NCc3cccc(Nc4nc5ccc(cc5[nH]4)C(F)(F)F)c3)ncnc12	11277	3
1356935	predicted	4.42958732173718	2.48472716682247	inhibitor	molregno	1356935	CS(=O)(=O)c1ccc(cc1)c2cccc(\C=C\3/C=C(CC(=O)O)c4cc(F)ccc34)n2	8597	3
1588508	predicted	4.39952106662225	3.55791092303403	inhibitor	molregno	1588508	OC(=O)C(=O)CC(=O)\C=C\c1cc(cn1Cc2ccc(F)cc2)C(=O)c3ccccc3	9366	4
1760940	predicted	6.685	3.24269674760977	inhibitor	molregno	1760940	OC(=O)c1cccc(Cc2c[nH]c3ccc(cc23)c4ccc5cc[nH]c5c4)c1	2936	2
1760941	predicted	4.31898500216801	3.24269674760977	inhibitor	molregno	1760941	OC(=O)c1cccc(Cc2c[nH]c3cc(ccc23)c4ccc5cc[nH]c5c4)c1	2936	2
2036710	predicted	4.29129574006066	2.32777686382339	inhibitor	molregno	2036710	Cc1cc2c(cc1OCc3ccccc3)c(cn2c4ccc(cc4)C(=O)O)C#N	10909	2
1096172	predicted	4.54798554652794	2.57876757272582	inhibitor	molregno	1096172	Cc1cc(C)c2nc(sc2c1)N3C(C(=C(O)C3=O)C(=O)c4occc4)c5ccc(O)cc5	6668	15
739898	predicted	4.56276992669337	2.58541463032377	inhibitor	molregno	739898	Cc1cc(C)c2nc(sc2c1)N3C(C(=C(O)C3=O)C(=O)c4occc4)c5cccc(O)c5	6668	20
1835785	predicted	3	5.05536569879178	enhancer	molregno	1835785	Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2\N=C\4/C(=O)Nc5ccc(C)cc45	7551	4
346140	predicted	4.31229512907951	3.94774002362351	inhibitor	molregno	346140	Cc1ccc(cc1)S(=O)(=O)n2cc3CCN=C4c5[nH]nc(c6ccc(O)cc6)c5C(=O)c2c34	2664	2
748450	actual	3	5.10473535052001	enhancer	molregno	748450	CN1N(C(=O)C(=C1C)N2C(=S)S\C(=C\3/C(=O)N(C(=O)C)c4ccccc34)\C2=O)c5ccccc5	5141	11
1438606	predicted	3.0540972632723	5.07911649149221	enhancer	molregno	1438606	Nc1ncccc1c2nc3cccnc3n2c4ccc(NC(=O)c5ccccc5)cc4	8823	2
2014356	predicted	4.61517470617885	3.97729282795914	inhibitor	molregno	2014356	Cc1nc2cc(ccc2[nH]1)n3ncc(C(=O)c4cc5ccc(cc5[nH]4)c6cccnn6)c3N	11053	4
1746040	predicted	3.16121649315656	4.98658346004204	enhancer	molregno	1746040	Cc1cccc(n1)c2[nH]c(CNC(=O)c3cccc(c3)C#N)nc2c4ccc5ncnn5c4	9728	3
2061739	predicted	3.18176669765003	5.50019554007722	enhancer	molregno	2061739	COc1ccc(CCn2c(N)c(c3nc4ccccc4[nH]3)c5nc(C#N)c(nc25)C#N)cc1	11408	6
1788004	predicted	5.04914046094455	3.76726215566724	inhibitor	molregno	1788004	NC1=C(C#N)C(C2=C(CCCC2=O)N1c3cccnc3)c4cc5ccccc5n6nnnc46	1502	5
676317	predicted	3	5.13938628904529	enhancer	molregno	676317	[Cl-].C1Oc2c1ccc3C4CC(C(c5cccc[n+]45)c23)(c6cocc6)c7cocc7	2041	8
554300	predicted	4.67516677827139	2.94383940271522	inhibitor	molregno	554300	Cc1cc2c(C(=O)O)c(O)c(O)cc2c(O)c1c3c(C)cc4c(C(=O)O)c(O)c(O)cc4c3O	1632	2
312754	predicted	4.55575	2.28726116486336	inhibitor	molregno	312754	OC1=C(CCCOC(=O)c2ccc3ccccc3c2O)C(=O)C(=O)c4ccccc14	2429	4
445354	predicted	4.9119986861996	2.71989762565372	inhibitor	drug	KNIPHOLONE	COc1cc(O)c(c(O)c1C(=O)C)c2c(C)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23	540	7
430223	predicted	3.08836925739605	5.53638957162511	enhancer	molregno	430223	CS(=O)(=O)C(=C1CN(C1)C(c2ccc(Cl)cc2)c3ccc(Cl)cc3)c4cc(F)cc(F)c4	3292	2
1990466	predicted	4.50684941235771	2.89445506805656	inhibitor	molregno	1990466	OC(=O)CCc1ccc(cc1)c2ccc(cc2)c3oc(Nc4cccc(Cl)c4)nc3	6305	2
361908	predicted	3	5.0572732501657	enhancer	molregno	361908	CN(C)Cc1ccc2cc(ccc2n1)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5	2774	2
612394	predicted	3.03113708290022	5.14418712890973	enhancer	molregno	612394	Cc1ccc(NC(=O)c2ccncc2Cl)cc1Nc3nc4ccccc4n3c5cc(N)ncn5	3030	5
186152	predicted	5.073	2.32777686382339	inhibitor	molregno	186152	OC(=O)Cc1ccc2[nH]c(c(CCc3ccc(F)cc3)c2c1)c4ccc(F)cc4	976	2
1332126	predicted	4.44237298229013	2.54028412483465	inhibitor	molregno	1332126	Cc1ccc(Cn2c(C(=O)O)c(C3=CC=CNC3=O)c4cc(ccc24)C(F)(F)F)c(C)c1	8476	2
2027235	predicted	4.71640845155395	2.78645687714653	inhibitor	molregno	2027235	FC(F)(F)c1ccc(cn1)C2=CC(=O)N(C=C2)c3ccc4c5C6CCC(Cc5[nH]c4c3)N6	10891	2
1223623	predicted	3.76011780390201	5.15083337285763	enhancer	molregno	1223623	CN(C(=O)CN1N=C(Cc2cccnc2)c3ccccc3C1=O)c4cccc(c4)C(F)(F)F	7822	2
1225053	predicted	4.41556509162089	3.64927767520587	inhibitor	molregno	1225053	CN(C)C(=O)c1cccc(c1)c2cnc3c(NC=O)cc(cn23)c4cccc(c4)C(F)(F)F	7878	5
2003437	predicted	3	5.61278373077011	enhancer	molregno	2003437	NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)ncnc12	10964	3
2003454	predicted	3	5.61278373077011	enhancer	molregno	2003454	NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4ccccc4C(F)(F)F)c3)ncnc12	10964	4
1792316	predicted	4.33425	2.43063748359231	inhibitor	molregno	1792316	Cc1nn(Cc2ccncc2)c(c3ccc(F)cc3)c1c4ccc5OCC(=O)Nc5c4	9955	4
1792315	predicted	4.33425	2.00043451177402	inhibitor	molregno	1792315	Cc1nn(Cc2cccnc2)c(c3ccc(F)cc3)c1c4ccc5OCC(=O)Nc5c4	9955	4
1408641	predicted	4.54022718523608	2.88137593251984	inhibitor	molregno	1408641	Fc1cc2CC(CNC(=O)c3cnn(c3)c4ccccc4)Oc2c(c1)c5cccnc5	8704	2
598028	predicted	3.30373417961405	5.29501389079607	enhancer	molregno	598028	NC(=O)c1nn(c2ccc(F)cc2)c3c1CCc4ccc(NC(=O)c5cccnc5N)cc34	4254	2
1521957	predicted	3.32222994737485	4.99065305579268	enhancer	molregno	1521957	Fc1cnc(c2cnccn2)c3[nH]cc(C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5)c13	3061	2
2036724	predicted	4.36620826795971	3.36098967318896	inhibitor	molregno	2036724	CN(C)c1ccc(cc1)c2ccc3c(c2)c(cn3c4ccc(cc4)C(=O)O)C#N	10908	2
97949	predicted	3	5.46999015195298	enhancer	molregno	97949	CC(=O)Nc1ccc2[nH]c(cc2c1)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c6ccccc56	745	2
1422967	predicted	3.27928141397067	5.09973065911322	enhancer	molregno	1422967	Nc1ccc(NS(=O)(=O)c2ccccc2)c(c1)c3cnc4[nH]cc(c5ccncc5)c4c3	8759	2
1700411	predicted	3.1263169808483	5.0740292585489	enhancer	molregno	1700411	CCCN1C2=C(C=C(C#N)/C/1=N\C(=O)c3ccc4OCOc4c3)C(=O)N5C=CC=C(C)C5=N2	4646	11
1744976	predicted	4.85960890222188	3.41927493708925	inhibitor	molregno	1744976	Oc1c(SCc2nnn[nH]2)cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c5ccccc15	9718	5
1999409	predicted	3	6.4242616415903	enhancer	molregno	1999409	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccc4cccnc4n3)c2)c5cncnc15	11068	2
1999368	predicted	3.1779837453751	6.4242616415903	enhancer	molregno	1999368	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnnc4ccccc34)c2)c5cncnc15	11068	2
1999412	predicted	3.1779837453751	6.4242616415903	enhancer	molregno	1999412	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3nncc4ccccc34)c2)c5cncnc15	11068	2
2014168	predicted	3	5.50019554007722	enhancer	molregno	2014168	COc1ncc(cn1)c2ccc3ncc4NC(=O)N(c5ccc(cc5)C(C)(C)C#N)c4c3n2	11050	3
1817322	predicted	3.24123419965944	4.98667261232717	enhancer	molregno	1817322	O=C1C=CC2=NN1Cc3cccc(c3)C(=O)Nc4nc5ccccc5n4CCn6cc2cn6	9851	4
248161	predicted	4.28324453279518	3.35203532898022	inhibitor	molregno	248161	OC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)OCCNC(=O)c3ccc(O)cc3	1699	7
949050	actual	3	5.2498774732166	enhancer	molregno	949050	O=C(CC1C=Cc2ccccc2N1C(=O)c3ccccc3)c4ccccc4	6038	11
955611	predicted	3.03168879772863	5.2498774732166	enhancer	molregno	955611	O=C(C[C@@H]1C=Cc2ccccc2N1C(=O)c3ccccc3)c4ccccc4	6038	6
1967019	predicted	3.23884209406133	5.00703548689788	enhancer	molregno	1967019	COc1cccc(c1)C2C3=C(Nc4ccc(C)cc24)c5ccccc5OC3=O	10858	2
214985	predicted	4.41910978429427	2.4419276353408	inhibitor	molregno	214985	Cc1cc(OCc2ccc(cc2)c3ccccc3C(=O)O)c4ccccc4n1	810	2
2053929	predicted	4.30045485417343	3.18342468350469	inhibitor	molregno	2053929	OC(=O)c1cccc(NC(c2ccccc2)c3ccc4ccccc4c3O)c1	11359	2
2053928	predicted	4.41485509525901	2.00043451177402	inhibitor	molregno	2053928	OC(=O)c1ccc(NC(c2ccccc2)c3ccc4ccccc4c3O)cc1	11359	2
21497	predicted	4.35214805086087	3.06625304310518	inhibitor	molregno	21497	OC(=O)c1cccc(COc2cccc(OCc3ccc4ccccc4n3)c2)c1	324	3
1500344	predicted	4.28956215895406	2.31216147991901	inhibitor	molregno	1500344	Cc1ccc(COc2ccc3cc(\C=C\4/SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1	2396	3
979932	predicted	4.33374451231749	2.31520290112651	inhibitor	molregno	979932	COc1ccc(cc1)C2(Nc3cccc(C(=O)O)c3C)C(=O)c4ccccc4C2=O	7005	4
1588507	predicted	4.34965644051089	3.55140871656022	inhibitor	molregno	1588507	OC(=O)C(=O)CC(=O)\C=C\c1cc(cn1Cc2ccccc2)C(=O)c3ccccc3	9366	4
7799	predicted	4.60538542721195	3.20512673201439	inhibitor	molregno	7799	OC(=O)C(CC#Cc1ccccc1)NS(=O)(=O)c2ccc(cc2)c3ccc4OCOc4c3	347	5
1031196	actual	3	5.06963592814139	enhancer	molregno	1031196	CC(=O)N1C(C2CC=CC2c3c1ccc4ccccc34)c5ccc(Br)cc5	4872	12
811613	actual	3	5.41017446508905	enhancer	molregno	811613	Clc1ccccc1C2CCN(C2)C(=O)c3cc(COc4cccc5cnccc45)on3	5843	15
1993800	predicted	4.5270817438648	2.88904419250465	inhibitor	molregno	1993800	Cc1ccccc1c2c3c(CCc4cnc(Nc5ccc(cc5Cl)C(=O)O)nc34)nn2C	10969	2
359539	predicted	3.1093650351969	5.01875678398498	enhancer	molregno	359539	Cn1c(nc2ccc(cc12)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5)N6CCCC6	2756	3
723236	actual	3	5.21260809288144	enhancer	molregno	723236	CC(=O)N1C(C2CC=CC2c3cc(Cl)ccc13)c4cccc5ccccc45	4872	26
749148	actual	3	5.14017870316504	enhancer	molregno	749148	Br.COc1ccc(cc1OC)C2CC(=NN2c3nc(cs3)c4ccc(F)cc4)c5cccs5	4982	18
856563	actual	3	4.98262590393058	enhancer	molregno	856563	Fc1ccc(cc1)N2CCN(CC2)C3=C(NS(=O)(=O)c4cccs4)C(=O)c5ccccc5C3=O	5559	27
1993165	predicted	3.06660669455038	5.33813599715865	enhancer	molregno	1993165	Cc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(c3)c4cc(c[nH]4)C(=O)N)cc2)c1	2585	2
1514415	predicted	3.21823427336324	5.38402542817791	enhancer	molregno	1514415	Cc1onc(n1)c2ccc(F)c3c(c[nH]c23)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5	3061	2
1514414	predicted	3.21823427336324	5.01390812256327	enhancer	molregno	1514414	Cc1noc(n1)c2ccc(F)c3c(c[nH]c23)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5	3061	2
1562198	predicted	4.71980927771128	3.17510100590358	inhibitor	molregno	1562198	OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(NC(=O)c4ccc(I)cc4)cc3	393	3
305597	predicted	3.01378820934219	5.9513427613297	enhancer	molregno	305597	NC(=N)c1ccc2cc(cc(c3cocc3)c2c1)C4CC4c5ccccc5	2383	2
616524	predicted	4.84725	2.81581062407139	inhibitor	molregno	616524	OC(=O)c1ccccc1c2ccc(CCc3ncc([nH]3)c4ccccc4)cc2	4262	2
651720	predicted	3.03892135362528	5.38280417732312	enhancer	molregno	651720	[3H]N1C(=O)[C@]2(N(C)C[C@@H](c3occc3)[C@@]24Cc5ccccc5C4=O)c6ccccc16	3433	2
1332507	predicted	4.63400222638114	2.28959697450226	inhibitor	molregno	1332507	COc1ccc(CC(=O)O)cc1C2=NC(=O)N(Cc3ccccc3)c4ccccc24	8473	2
159493	predicted	3.09256714551855	5.03112908259413	enhancer	molregno	159493	OC1(CCOCC1)c2nc(COc3ccc4c(cc(cc4c3)C#N)c5cocc5)cs2	1984	3
1679800	actual	3	5.45425837176016	enhancer	molregno	1679800	COC(=O)c1ccc(cc1)c2oc(\C=N\N3C(=O)C4C5C=CC(C6CC56)C4C3=O)cc2	4972	22
960037	actual	5.676	2.00043451177402	inhibitor	molregno	960037	Cc1ccc(NC(=O)c2cccc(c2)C(=O)Nc3ccc(C)cc3C(=O)O)c(c1)C(=O)O	1879	13
726818	actual	3	5.06963592814139	enhancer	molregno	726818	COc1cc2c(oc3ccccc23)cc1NC(=O)COC(=O)CNC(=O)c4ccccc4	5941	14
1273534	predicted	3.12908030477074	4.99091814810765	enhancer	molregno	1273534	CN(C)CCN1C(=O)c2c(C1=O)c3c4ccccc4[nH]c3c5[nH]c6ccccc6c25	5393	5
549524	predicted	3.07893098408153	5.13779822457473	enhancer	molregno	549524	Cl.COc1cc2C(=O)N(CCCn3cncn3)C4=C(C(=O)c5cc6OCOc6cc45)c2cc1OC	2766	8
1158804	predicted	3.00770851041692	5.53817247615073	enhancer	molregno	1158804	CC(C)NC(=O)COc1ccc(cc1)c2c(C#N)c(N)n3c4ccccc4nc3c2C#N	7523	2
1299366	predicted	3.02603450967709	5.62366256216814	enhancer	molregno	1299366	CC1=CC=CN2C(=O)C3=C(N=C12)N(CC4CCCO4)\C(=N\C(=O)c5cccnc5)\C(=C3)C#N	5235	7
1510677	predicted	3.16795779509315	7.25007605422881	enhancer	molregno	1510677	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ncnc34)c5ccccn5	3061	3
1510679	predicted	3.18093157963491	7.74178044371464	enhancer	molregno	1510679	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ncnc34)c5ccncc5	3061	2
1510678	predicted	3.18093157963491	7.25007605422881	enhancer	molregno	1510678	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ncnc34)c5cccnc5	3061	2
1515089	predicted	3.18093157963491	5.6744296207784	enhancer	molregno	1515089	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3c[nH]c4c(ccnc34)c5cnccn5	3061	2
2014439	predicted	4.36217491460345	3.57815469513406	inhibitor	molregno	2014439	CC(C)(C)n1c(nc2cc(ccc12)c3cnc(N)nc3)c4cc(ccc4C(=O)NC#N)C#N	10950	2
676313	predicted	3.91375	5.54576292059759	enhancer	molregno	676313	[Cl-].CC12CC(C(c3ccccc13)c4cccc[n+]24)(c5cocc5)c6cocc6	582	8
1779103	predicted	3.11074818478654	5.04292086408209	enhancer	molregno	1779103	COc1ccc(cc1)C(=O)N2N=C(C[C@@H]2c3ccc(C)cc3)c4cc(Cl)ccc4O	3039	3
1831187	predicted	4.62325	2.91660381809928	inhibitor	molregno	1831187	OC(=O)CCC(Oc1cc(OCc2ccc(Cl)cc2)ccc1C(=O)O)c3ccccc3	10011	2
2061861	predicted	4.36525292524812	3.42073208045729	inhibitor	molregno	2061861	Fc1ccc(c(F)c1)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N	11412	2
2061860	predicted	4.36525292524812	3.42073208045729	inhibitor	molregno	2061860	Fc1ccc(cc1F)c2ncc(OCC3CCNCC3)cc2c4ccc(cc4)C#N	11412	2
1226943	predicted	3.10185660819665	5.23192193902826	enhancer	molregno	1226943	CC1(Cc2c(O1)nccc2c3cccc(c3)C(F)(F)F)C(=O)NCCc4ccccc4	7866	5
1998283	predicted	4.47015845155395	2.78645687714653	inhibitor	molregno	1998283	Cn1c2CCCNCc2c3ccc(cc13)N4C=CC(=CC4=O)c5ccc(nc5)C(F)(F)F	4626	2
1998260	predicted	4.47015845155395	2.78645687714653	inhibitor	molregno	1998260	Cn1c2CCNCCc2c3ccc(cc13)N4C=CC(=CC4=O)c5ccc(nc5)C(F)(F)F	4626	2
1998276	predicted	4.47015845155395	2.94504709894992	inhibitor	molregno	1998276	Cn1c2CNCCCc2c3ccc(cc13)N4C=CC(=CC4=O)c5ccc(cn5)C(F)(F)F	4626	2
1998279	predicted	4.47015845155395	3.41409224387149	inhibitor	molregno	1998279	Cn1c2CCCNCc2c3ccc(cc13)N4C=CC(=CC4=O)c5ccc(cn5)C(F)(F)F	4626	2
1998259	predicted	4.47015845155395	2.69064826906358	inhibitor	molregno	1998259	Cn1c2CCNCCc2c3ccc(cc13)N4C=CC(=CC4=O)c5ccc(cn5)C(F)(F)F	4626	2
1795157	predicted	4.523	4.16721546442608	inhibitor	molregno	1795157	CCN(Cc1cc(ccc1n2cc(CC(=O)O)c3ccc(nc23)C(F)(F)F)C(F)(F)F)C(=O)C4CC4	9952	2
821910	predicted	3	5.27366135100516	enhancer	molregno	821910	OC(=O)c1c(CNCc2cccc(F)c2)c3ccccc3n1Cc4ccccc4	4634	2
783965	actual	3	5.14017870316504	enhancer	molregno	783965	Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c3noc4c3CCc5ccccc45	4899	10
935248	actual	3	5.2498774732166	enhancer	molregno	935248	Fc1ccccc1N2CCN(CC2)C(=O)CSc3ncnc4scc(c5ccccc5)c34	5115	13
1511975	predicted	3.0554494789176	5.14691601476434	enhancer	molregno	1511975	O=P(NCc1ccccc1c2cccnc2)(c3ccccc3)c4ccccc4	9059	4
571541	predicted	3	5.67946880679658	enhancer	molregno	571541	Cc1cccc2c(NCCc3c[nH]c4ccccc34)c5ccccc5nc12	4030	8
1344549	predicted	3.1052741082574	5.04168009591984	enhancer	molregno	1344549	NC1(CCC1)c2ccc(cc2)c3ncc4cnccc4c3c5ccccc5	8548	3
1344548	predicted	3.1052741082574	5.30135590537999	enhancer	molregno	1344548	NC1(CCC1)c2ccc(cc2)c3ncc4ncccc4c3c5ccccc5	8548	2
1198761	predicted	3	6.81993845833871	enhancer	molregno	1198761	CC1C=CC(C)N1\C(=N/O)\c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2	7714	2
588309	actual	3	5.95424250943933	enhancer	molregno	588309	COc1ccc2ccccc2c1C3CC(=O)N4CN(Cc5occc5)CSC4=C3C#N	4125	31
876270	actual	3	5.05217801166507	enhancer	molregno	876270	COc1ccc(NC(=O)COc2ccc(cc2)C3=NN(C)C(=O)c4ccccc34)cc1	4692	7
382336	predicted	3	5.28256276730757	enhancer	molregno	382336	Cc1cccc(n1)c2[nH]c(CNc3ccc(cc3)C(=O)N)nc2c4ccc5OCOc5c4	2926	2
382335	predicted	3	5.28256276730757	enhancer	molregno	382335	Cc1cccc(n1)c2[nH]c(CNc3cccc(c3)C(=O)N)nc2c4ccc5OCOc5c4	2926	2
1724733	predicted	3.01846601970476	5.55345789418421	enhancer	molregno	1724733	Cc1onc(NC(=O)Nc2ccc(Oc3ccnc4cc5NC(=O)C(C)(C)c5cc34)cc2)c1	9592	4
1514773	predicted	3.24259966297026	7.74178044371464	enhancer	molregno	1514773	C[C@@H]1CN(CCN1C(=O)c2ccccc2)C(=O)C(=O)c3c[nH]c4c(ccnc34)c5occn5	4060	3
1515118	predicted	3.24259966297026	7.74178044371464	enhancer	molregno	1515118	C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c(ccnc23)c4occn4)C(=O)c5ccccc5	4060	2
774954	actual	3	5.47712125471966	enhancer	molregno	774954	O=C(CCCN1C(=O)N(CC2=CC(=O)N3C=CC=CC3=N2)c4ccsc4C1=O)NCc5occc5	5383	8
473917	predicted	3	5.38412365105159	enhancer	molregno	473917	CN(C)Cc1cc(cs1)c2cc3c(Nc4ccc5[nH]ccc5c4C)c(cnc3s2)C#N	3654	4
1999399	predicted	3.12484941235771	5.43838178960879	enhancer	molregno	1999399	CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cn(C)c4cnccc34)c2)c5cncnc15	11090	2
1745561	predicted	3.05305584342607	5.43297757414909	enhancer	molregno	1745561	COC(=O)c1ccc(NCc2nc(c3ccc4ncnn4c3)c([nH]2)c5cccc(C)n5)cc1	9736	3
1745545	predicted	3.05305584342607	5.43297757414909	enhancer	molregno	1745545	COC(=O)c1cccc(NCc2nc(c3ccc4ncnn4c3)c([nH]2)c5cccc(C)n5)c1	9736	3
1829065	predicted	5.79567823396829	2.35034989871195	inhibitor	molregno	1829065	Cc1cn(Cc2ccc(O)c(c2)c3ccccc3)c4ccc(OCC(=O)O)cc14	10005	3
1513261	predicted	4.4548094734352	2.9179945082785	inhibitor	molregno	1513261	OC(=O)c1[nH]c2ccccc2c1CCCOc3ccc(Oc4ccccc4)cc3	9069	2
596919	predicted	4.31222111478518	3.06243601699004	inhibitor	molregno	596919	CC(C)OC(=O)c1c(NC(=O)\C=C/C(=O)O)scc1c2ccc(cc2)c3ccccc3	4246	2
263538	predicted	5.15591403906586	2.83910760852005	inhibitor	molregno	263538	COc1ccc(cc1)C#Cc2ccc(cc2)S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O	347	3
7499	predicted	4.58976432946186	2.66825479910954	inhibitor	molregno	7499	COc1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O	347	10
79498	predicted	4.81336894808965	3.40681018898529	inhibitor	molregno	79498	OP(=O)(O)C(Cc1ccc(cc1)c2ccccc2)c3cccc4ccccc34	1432	2
2006808	predicted	4.32329073910896	2.48952825001493	inhibitor	molregno	2006808	COc1ccc2c(c1)c(NC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc5cc(Br)cc(c5)C(=O)O)cn2C(=O)N	11136	2
1280460	predicted	3.07914246141436	5.97881752674095	enhancer	molregno	1280460	CC(N1CCC2(CC1)OC(c3cc(Cl)cc(Cl)c3)c4cccnc24)c5ccc(F)cn5	8049	2
2019175	predicted	4.7488646631799	2.82646851515944	inhibitor	molregno	2019175	CCc1nn(Cc2ccc(cc2F)C(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(CC)c1CC(=O)O	11041	2
1990467	predicted	4.77532571124214	2.80347790705087	inhibitor	molregno	1990467	OC(=O)CCC(=O)N1CCC(=CC1)c2ccc(cc2)c3oc(Nc4cccc(Cl)c4)nc3	10958	2
586448	predicted	3.14758888439543	4.99546675057598	enhancer	molregno	586448	COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CC(C2)c4ccc(Cl)cc4	4127	2
585401	predicted	3.13870104397211	4.99546675057598	enhancer	molregno	585401	COC(=O)C1=C(C)NC2=C(C1c3ccc(Cl)cc3)C(=O)CC(C2)c4ccccc4	4127	2
1953309	predicted	4.4435959819566	2.61061824144621	inhibitor	molregno	1953309	Cl.Oc1ccc2C[C@H]3N(CC(F)F)CC[C@@]45[C@@H](Oc1c24)c6[nH]c7ccccc7c6C[C@@]35O	902	4
1096968	predicted	3	4.99905702558034	enhancer	molregno	1096968	CC12CC(C)(C(CC1=O)c3ccc(F)cc3)C(=C2)C=Cc4ccc(F)cc4	6257	2
780296	predicted	3.00190656210669	4.98854089555606	enhancer	molregno	780296	CC12CC(C)(C(CC1=O)c3ccc(F)cc3)C(=C2)\C=C\c4ccc(F)cc4	6257	3
779065	actual	3	5.28806501849961	enhancer	molregno	779065	[O-][N+](=O)c1cc(ccc1Sc2ccccc2C(=O)NCC(N3CCCC3)c4occc4)C(F)(F)F	6401	7
1999299	predicted	3.57971461859112	5.00520998222763	enhancer	molregno	1999299	CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn(nc3C(F)(F)F)C4CC4)c2)c5cncnc15	11067	2
53282	predicted	3.70466091706919	5.39760168517587	enhancer	molregno	53282	CN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)N4CC4c5cccc(c5)C(F)(F)F	1981	10
1138532	predicted	3	5.21603547839629	enhancer	molregno	1138532	OC(=O)C1=CN(Cc2ccc(cc2)C(F)(F)F)c3c(F)c(NCCN4CCOCC4)c(F)cc3C1=O	7431	2
1623984	predicted	3.02653701271522	5.06917877072314	enhancer	molregno	1623984	OC(c1ccc(cc1)N2CCN(C[C@@H]2Cc3ccccc3)S(=O)(=O)c4cccs4)(C(F)(F)F)C(F)(F)F	9496	2
553588	predicted	3.40570080225892	5.13637136394935	enhancer	molregno	553588	C[n+]1ccc(CNC(=O)c2cc3cc(F)ccc3n2Cc4cccc(c4)C(=N)N)cc1.[O-]C(=O)C(F)(F)F	1479	2
2035756	predicted	4.4315	3.54432532091633	inhibitor	molregno	2035756	COCCc1cn(cn1)C2=NCC(=O)N3CCc4c(cccc4c5ccc(F)nc5)C3=C2	11244	3
562711	predicted	3.00830615502724	5.02675448362549	enhancer	molregno	562711	C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)c5nc6ccc(cc6s5)[N+](=O)[O-]	3873	14
1263090	predicted	3.03367464347437	5.06743172689378	enhancer	molregno	1263090	CN(C)CCOc1ccc(Nc2nc3c(cccc3c4cnccc24)c5nnc[nH]5)c(F)c1	7941	3
1790481	predicted	3.16312815077426	5.51247921461605	enhancer	molregno	1790481	C(N(C1CNC1)c2ccc3ccccc3c2)c4ccc5ccccc5c4	9959	2
1952494	predicted	3	5.67093031157322	enhancer	molregno	1952494	CN(C)c1ccc(\C=C\2/C(=O)N(Cc3ccccc3)c4ccccc24)cc1	4379	4
912304	predicted	3.15278519748003	6.13356860904954	enhancer	molregno	912304	Cl.CN(C)CCCn1c2c(OC(=O)c3ccccc23)c4ccc5ccccc5c14	5254	19
912304	predicted	3.15278519748003	6.13356860904954	enhancer	molregno	912304	Cl.CN(C)CCCn1c2c(OC(=O)c3ccccc23)c4ccc5ccccc5c14	5254	19
23586	predicted	4.61166541466978	3.12223952510454	inhibitor	molregno	23586	CC(C)c1cccc2c(C)cc(nc12)c3ccc([nH]3)c4ccc(cc4)C(=O)O	61	2
560548	predicted	4.29744040913772	3.27399645393764	inhibitor	molregno	560548	CC(C)Cc1cc(ccc1C(=O)O)c2c[nH]c3ncc(cc23)c4ccccc4	3854	2
686601	predicted	4.29225	3.59630476293616	inhibitor	molregno	686601	CCCc1nc2ccccc2n1Cc3ccc(cc3)c4ccccc4C(=O)O	4494	2
1045030	predicted	3.11050130791247	5.5210952174601	enhancer	molregno	1045030	CN(C)CCCn1c2c(OC(=O)c3ccccc23)c4ccc5ccccc5c14	5254	7
409378	predicted	3	5.09493606924987	enhancer	molregno	409378	COc1ccccc1c2ccc3c(c2)c(CC(=O)N)cn3Cc4ccccc4	1845	2
752719	actual	5.324	2.00043451177402	inhibitor	molregno	752719	COc1ccc(C2CC(=NN2c3ccccc3)c4ccccc4)c(C(=O)O)c1OC	5566	10
263357	predicted	4.713213823396	2.5689442494273	inhibitor	molregno	263357	OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(Cc4ccccc4)cc3	393	3
1586039	predicted	4.28946017414851	3.18084153738379	inhibitor	molregno	1586039	CC(C)c1ccc(O)c(CN2C(=O)c3cc(O)c(O)c(O)c3N=C2c4ccccc4)c1	9350	3
1321275	actual	3	4.98262590393058	enhancer	molregno	1321275	COc1cc(ccc1O)C(=O)N\N=C\c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2	4662	4
771875	actual	3	5.06963592814139	enhancer	molregno	771875	O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)OCc2ccc(cc2)C(=O)c3ccccc3	7022	2
1758945	predicted	3.20862125426935	5.35976904712316	enhancer	molregno	1758945	Cc1ccc2c(c1)nc(CCc3nc(C)c4ccccn34)n2c5ccccc5	9803	2
779673	actual	3	5.01737409606942	enhancer	molregno	779673	COc1ccc(NC(=O)CN(C)C(=O)c2cc(nn2c3ccccc3)c4cccs4)cc1	6657	8
1681651	predicted	3.03117636675741	5.62900681308708	enhancer	molregno	1681651	O=C(\N=C\1/N=C2C=CC=CN2Cc3ccccc13)c4ccc(cc4)S(=O)(=O)N5CCOCC5	4981	8
1750029	predicted	3.12049751543141	5.16077623473126	enhancer	molregno	1750029	C1CC(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2	9749	2
353133	predicted	3.601	5.26576953708513	enhancer	molregno	353133	Nc1nc(N)c(c(COCc2ccccc2)n1)c3ccc(NC(=O)c4ccncc4)cc3	2693	2
383647	predicted	3.04232591688693	5.04018276714103	enhancer	molregno	383647	Cc1cc(cc2[nH]c(nc12)C3=C(NCC(O)c4cccc(O)c4)C=CNC3=O)n5ccnc5	2908	2
1280329	predicted	3.43719725260562	5.25303473275312	enhancer	molregno	1280329	O=C(Nc1ccc(cc1)c2ccnc3[nH]cnc23)Nc4cccc(c4)C(=O)N5CCOCC5	8047	3
123261	predicted	4.52913167492091	3.34277539543663	inhibitor	molregno	123261	Cn1c(Cc2nc3cc(ccc3[nH]2)C(=O)N)nc4ccc(cc14)C(=O)NC(CC(C(=O)O)C(=O)O)C(=O)O	1676	2
1974372	predicted	3	5.11044179324409	enhancer	molregno	1974372	CN(Cc1cncn1C)C(=O)c2cc3cc(Nc4nccc(n4)c5ccccn5)ccc3[nH]2	2415	2
245460	predicted	4.92698500216801	4.2014622471781	inhibitor	molregno	245460	C[N+]1=C(C(=O)c2ccccc2)c3ccc(OCc4ccccc4)cc3CC1	2310	2
1291861	predicted	3	5.03639307314936	enhancer	molregno	1291861	CCOC(=O)COc1c(OC)cc(cc1OC)C2C3=C(COC3=O)Oc4cc5OCOc5cc24	6787	23
90470	predicted	3	5.43177540486343	enhancer	molregno	90470	Clc1ccc(\C=C\2/CN3C4CCC3C(\C=C/c5ccccc5)C2C4)cc1Cl	2309	4
1420566	predicted	4.66037899784166	3.59324560276489	inhibitor	molregno	1420566	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4cc(F)ccc4Cl)c5ccc(cc15)C(=O)O	8739	12
1420565	predicted	4.83871529365335	3.7135882240537	inhibitor	molregno	1420565	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4cc(F)ccc4Cl)c5cc(ccc15)C(=O)O	8739	2
756349	actual	3	5.21260809288144	enhancer	molregno	756349	CC(=O)c1c(C)n(c(C)c1C(=O)C)c2ccc(C)c(NC(=O)c3ccccc3Cl)c2	6477	9
2016168	predicted	4.3508323736271	2.55323327993918	inhibitor	molregno	2016168	COc1ccc(nc1c2cc(C)cc(Cl)c2)C(=O)N[C@@H](CC(=O)O)c3ccccc3C	11132	2
2016048	predicted	4.3508323736271	2.55323327993918	inhibitor	molregno	2016048	COc1ccc(nc1c2cc(C)cc(Cl)c2)C(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3	11132	2
2020974	predicted	4.3508323736271	2.55323327993918	inhibitor	molregno	2020974	COc1ccc(nc1c2cccc(C)c2C)C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl	11132	2
2016044	predicted	4.3508323736271	2.55323327993918	inhibitor	molregno	2016044	COc1ccc(nc1c2cccc(Cl)c2C)C(=O)N[C@@H](CC(=O)O)c3ccc(C)cc3	11132	2
2020976	predicted	4.3508323736271	2.55323327993918	inhibitor	molregno	2020976	COc1ccc(nc1c2ccc(C)cc2C)C(=O)N[C@@H](CC(=O)O)c3ccccc3Cl	11132	2
2016171	predicted	4.63859941235771	2.70154544392437	inhibitor	molregno	2016171	COc1ccc(nc1c2cc(C)ccc2Cl)C(=O)N[C@@H](CC(=O)O)c3ccccc3C	11132	2
2000324	predicted	3.2413094734352	5.18540860413947	enhancer	molregno	2000324	CN1C(=O)c2cc(CC(NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)C#N)ccc2c5ccc(Cl)cc15	10979	2
915696	actual	3	8.99995656838041	enhancer	molregno	915696	COc1ccccc1N2CCN(CC2)C(=O)c3cc4c(nn(C)c4s3)c5ccc(Cl)cc5	5618	12
948316	actual	3	5.06963592814139	enhancer	molregno	948316	CC(C)N(Cc1onc(n1)c2cccc(C)c2)C(=O)c3c(C)onc3c4ccccc4Cl	5646	13
1984837	predicted	4.43684478646228	3.72266021177556	inhibitor	molregno	1984837	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cc(O)cc4F	11241	4
1984752	predicted	4.43684478646228	3.78946878257503	inhibitor	molregno	1984752	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3nc(ccc3F)c4c(F)cc(O)cc4F	11241	4
1984834	predicted	4.43684478646228	3.72266021177556	inhibitor	molregno	1984834	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)ccc(O)c4F	11241	4
941985	predicted	3.08878913988022	5.10315834609449	enhancer	molregno	941985	CCOC(=O)C1CCCN(C1)c2c(cnc3ccc(F)cc23)C(=O)c4ccccc4	6281	4
1745577	predicted	3	5.32745803935727	enhancer	molregno	1745577	CN(C)c1ccc(F)c(NCc2nc(c3ccc4ncnn4c3)c([nH]2)c5cccc(C)n5)c1	9736	3
1344557	predicted	3	5.57309444274934	enhancer	molregno	1344557	Cn1cnc2c(c3ccc(cc3)C4(N)CCC4)c(ccc12)c5ccccc5	8547	2
143781	predicted	3.18278867192686	5.22843137128535	enhancer	molregno	143781	C(N1CCCC1)c2ccc(Nc3c4ccccc4nc5ccccc35)cc2	899	3
2023917	predicted	3.13573716558759	4.99784974414904	enhancer	molregno	2023917	CCOc1ccc(cc1)C#Cc2ccc(cc2)C(C)NC(=O)Nc3cccnc3	11086	2
1202937	predicted	3.10614805086087	5.33685065638998	enhancer	molregno	1202937	CC1CCN(CC1)\C(=N/O)\c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2	7712	2
160289	predicted	4.96140277801091	4.34449508040029	inhibitor	molregno	160289	Cl.N[C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccccc2)c(c1)C(=O)c3ccccc3	629	3
160289	predicted	4.96140277801091	4.34449508040029	inhibitor	molregno	160289	Cl.N[C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccccc2)c(c1)C(=O)c3ccccc3	629	3
2084883	predicted	3.04903889122863	5.0532718256812	enhancer	molregno	2084883	O=C(Oc1ccccc1)N2CCC(CC2)c3nc(cs3)C4=NOC(C4)c5ccccc5	11558	3
2039768	predicted	4.49845549708373	2.55608455919297	inhibitor	molregno	2039768	NC(=O)c1ccc(cc1)c2ccc3C4=CC(=NC(=O)N4CCc3c2)OCC5CCCO5	11319	2
901201	actual	3	5.30756086282294	enhancer	molregno	901201	[O-][N+](=O)c1cc(cc(c1)C(=O)NCCOc2ccccc2)C(=O)NCCOc3ccccc3	4919	17
953382	actual	3	5.14017870316504	enhancer	molregno	953382	COc1ccc(NC(=O)c2cc(cc(c2)[N+](=O)[O-])C(=O)Nc3ccc(OC)cc3OC)c(OC)c1	2167	5
316028	predicted	4.10128223132641	5.95549702150502	enhancer	molregno	316028	OC(=O)CCC(CCC(=O)O)(C(=O)O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	2454	5
716239	predicted	4.75635602492206	3.46472745450481	inhibitor	molregno	716239	CSc1ccc(cc1)C2=CC(=O)N(C=C2)c3ccc4c5CCNCc5n(C)c4c3	4626	2
715453	predicted	4.79003066839642	3.63302786115263	inhibitor	molregno	715453	CSc1ccc(cc1)C2=CC(=O)N(C=C2)c3ccc4c5CNCCc5n(C)c4c3	4626	2
706938	predicted	3.25164299935206	5.15502354093903	enhancer	molregno	706938	CN(C)c1ccc(\C=N\Nc2nc3ccccc3nc2Cc4ccccc4)cc1	4578	2
298878	predicted	3.46778961814476	5.06743844491546	enhancer	molregno	298878	Cc1cccc(c1)c2nnc3c4C5CCC(CC5)c4c(OCc6ccccn6)nn23	1227	7
567396	predicted	4.4315	3.2248149001855	inhibitor	molregno	567396	O=C(N1CCN2CCC[C@H]2C1)c3ccc(cc3)c4cc5NC(=O)c6ccccc6n5n4	3866	2
562102	predicted	4.4315	3.2248149001855	inhibitor	molregno	562102	O=C(N1CCN2CCC[C@H]2C1)c3cccc(c3)c4cc5NC(=O)c6ccccc6n5n4	3866	2
1000185	actual	3	8.99995656838041	enhancer	molregno	1000185	O=C(C1CCN(CC1)S(=O)(=O)c2cccc3cccnc23)N4CCn5c4nc6ccccc56	5237	7
1975234	predicted	4.37287599366404	4.0409650166674	inhibitor	molregno	1975234	COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc4ccc(s4)C(N=O)N5CCOCC5)C(=O)c2c1	4515	2
1985379	predicted	3	5.01675660638741	enhancer	molregno	1985379	Cn1cc(cn1)c2cnc3[nH]cc(c4cc(nc(N)n4)C(C)(C)c5ccccc5)c3c2	11049	2
2014437	predicted	4.64960602492206	4.16884530132276	inhibitor	molregno	2014437	CNC(=O)c1ccc(cc1c2nc3cc(ccc3n2C(C)(C)C)c4cnc(N)nc4)C#N	10950	2
1745572	predicted	3.02907068328137	5.71683398644706	enhancer	molregno	1745572	COc1ccc(NCc2nc(c3ccc4ncnn4c3)c([nH]2)c5cccc(C)n5)cc1OC	9736	3
1745576	predicted	3.01453534164069	5.43297757414909	enhancer	molregno	1745576	COc1cc(NCc2nc(c3ccc4ncnn4c3)c([nH]2)c5cccc(C)n5)cc(OC)c1	9736	3
1745567	predicted	3.02907068328137	5.71683398644706	enhancer	molregno	1745567	COc1cccc(NCc2nc(c3ccc4ncnn4c3)c([nH]2)c5cccc(C)n5)c1OC	9736	3
1524872	predicted	3.29086738516174	5.57213167649236	enhancer	molregno	1524872	Cc1oc(CCn2cc(nc2CN3C(=O)N(C4CC4)c5ccncc35)c6cccnc6)cn1	9111	2
569099	predicted	4.59315749373777	2.4515817330265	inhibitor	molregno	569099	Cc1c2C(=O)CC(C)(C)Cc2nc3NC(=S)N(C(=N)c13)c4ccc(cc4)S(=O)(=O)Nc5ncccn5	3987	2
1020257	actual	7.062	2.00043451177402	inhibitor	molregno	1020257	COC(=O)c1sc(cc1NC(=O)c2ccccc2C(=O)O)c3ccc(cc3)C(C)(C)C	5347	18
778877	predicted	4.35007876212604	2.33524010376137	inhibitor	molregno	778877	COc1ccc(OC)c(\C=C\2/Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)c1	4746	7
1033578	predicted	4.33425	2.81465866892977	inhibitor	molregno	1033578	COc1ccc(\C=C\2/Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)cc1OC	4746	9
570187	predicted	3	5.33892708977862	enhancer	molregno	570187	Cl.CN(C)CCC(NC(=O)c1cccc(c1)c2ccc(Cl)cc2)c3ccc(Cl)cc3	3989	2
570201	predicted	3	5.33892708977862	enhancer	molregno	570201	Cl.CN(C)CCC(NC(=O)c1ccc(cc1)c2ccc(Cl)cc2)c3ccc(Cl)cc3	3989	2
1758160	predicted	3.01707293263598	5.10445831101164	enhancer	molregno	1758160	Clc1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c3cccc4ccccc34)cc1Cl	9819	2
946699	actual	3	5.05217801166507	enhancer	molregno	946699	CN1C(=O)N(C)c2ncn(CC(COCc3ccccc3Cl)OCc4ccccc4Cl)c2C1=O	6238	14
334095	predicted	3.05565214481526	5.24949864350807	enhancer	molregno	334095	Clc1ccccc1N2CCN(CCN3C(=O)Nc4[nH]c(cc4C3=O)c5ccccc5)CC2	2115	7
1420580	predicted	4.52727124172803	2.67772648543594	inhibitor	molregno	1420580	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4ccccc4Cl)c5c1cccc5C(=O)O	8739	2
1420569	predicted	4.52727124172803	3.01409611750941	inhibitor	molregno	1420569	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4ccccc4Cl)c5ccc(cc15)C(=O)O	8739	2
1420545	predicted	4.52727124172803	3.01409611750941	inhibitor	molregno	1420545	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4cccc(Cl)c4)c5cc(ccc15)C(=O)O	8739	2
1420557	predicted	4.33505594807468	3.01409611750941	inhibitor	molregno	1420557	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4ccc(Cl)cc4)c5cc(ccc15)C(=O)O	8739	2
1420578	predicted	4.52727124172803	3.29860389834923	inhibitor	molregno	1420578	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4ccccc4Cl)c5cc(ccc15)C(=O)O	8739	2
1420686	predicted	4.52727124172803	3.05020523760579	inhibitor	molregno	1420686	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4ccccc4Cl)c5cccc(C(=O)O)c15	8739	2
1984748	predicted	4.33735978429427	3.61797098444943	inhibitor	molregno	1984748	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4ccc(O)cc4F	11241	4
1984756	predicted	4.33735978429427	3.60774793712386	inhibitor	molregno	1984756	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3ccc(F)c(n3)c4cc(O)ccc4F	11241	4
1059163	predicted	3	4.98150556675461	enhancer	molregno	1059163	FC(F)(F)c1cccc(Nc2ncc(C(=O)NCC3CCCCC3)c4ccccc24)c1	7114	2
1984761	predicted	4.43684478646228	3.37246077626567	inhibitor	molregno	1984761	C[C@@H]1C[C@H](N)C[C@@H](C1)c2ccncc2NC(=O)c3nc(c(F)cc3N)c4c(F)cccc4F	11241	4
169279	predicted	3	5.12006731426272	enhancer	molregno	169279	CS(=O)(=O)Nc1cc(ccc1O)[C@@H](O)CNC(c2ccc(OC(F)F)cc2)c3ccc(OC(F)F)cc3	1555	3
1786485	predicted	3.1960848979175	5.62568745224488	enhancer	molregno	1786485	Fc1cccc(F)c1c2nc3cc(ccc3n2C[C@@H]4CCCN5CCCC[C@H]45)C(F)(F)F	9906	3
1514244	predicted	3.30775958176011	5.47332507149954	enhancer	molregno	1514244	CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3([C@H]2COC4=C3C(=O)C=CC4(F)F)S(=O)(=O)c5ccc(cc5)C(F)(F)F)NS1(=O)=O	9070	7
417875	predicted	3	5.07861131177467	enhancer	molregno	417875	CC(C)C(=O)N1C[C@@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@@H](C1)c3ccc(F)cc3	3123	3
1760660	predicted	5.05945488772663	2.00043451177402	inhibitor	molregno	1760660	COc1ccccc1c2cc(nn2c3ccc(F)cc3)C(=O)NC4(CCCCC4)C(=O)O	9818	3
678238	predicted	3.09109357784199	5.03171768426357	enhancer	molregno	678238	Cl.CN1Cc2ccccc2C(N=C1CCc3ccccc3)c4ccccc4	1552	2
1368133	predicted	3.09109357784199	5.03171768426357	enhancer	molregno	1368133	Cl.CN1Cc2ccccc2[C@@H](N=C1CCc3ccccc3)c4ccccc4	1552	2
1151975	predicted	3.09109357784199	5.03171768426357	enhancer	molregno	1151975	Cl.CN1Cc2ccccc2[C@H](N=C1CCc3ccccc3)c4ccccc4	1552	2
137347	predicted	3	6.09849614901928	enhancer	molregno	137347	CN1Cc2ccccc2C(N=C1CCc3ccccc3)c4ccccc4	1552	2
308569	predicted	3.04268233158995	6.09849614901928	enhancer	molregno	308569	CN1Cc2ccccc2[C@H](N=C1CCc3ccccc3)c4ccccc4	1552	2
580320	predicted	3	6.47267414186181	enhancer	molregno	580320	O[C@@H](CNCc1ccccc1)[C@H](c2ccccc2)n3ccc4ccccc34	4062	2
1290906	predicted	4.37275	2.79281345427988	inhibitor	molregno	1290906	Cl.CN1CC[C@]23[C@H]4Oc5c(C)ccc(C[C@@H]1[C@]2(O)Cc6c4[nH]c7ccccc67)c35	902	2
1440570	predicted	3.01143937264017	5.50785060415933	enhancer	molregno	1440570	Cc1ccc(cc1)C(NC(=O)Cc2ccccc2)NC(=O)Cc3ccccc3	8824	3
968193	actual	3	5.03476210625921	enhancer	molregno	968193	CCN1C\C(=C/c2ccc(CC)cc2)\c3nc4ccccc4c(C(=O)O)c3C1	4744	18
968193	actual	3	5.03476210625921	enhancer	molregno	968193	CCN1C\C(=C/c2ccc(CC)cc2)\c3nc4ccccc4c(C(=O)O)c3C1	4744	18
1206242	actual	3	5.21260809288144	enhancer	molregno	1206242	O=C(NCCc1ccccc1)c2ccccc2C(=O)NCCc3ccccc3	7780	3
2005373	predicted	4.30380413759625	3.67292873685055	inhibitor	molregno	2005373	COc1cc(C)c2NC(=O)c3sccc3c2c1c4ccc(cc4)C5(CN)CCC5	11095	2
937836	predicted	3.14425377525283	5.53244304921537	enhancer	molregno	937836	Cc1ccc(Cn2c(C(=O)O)c(CNCc3cccs3)c4ccc(C)cc24)cc1	6214	5
984309	predicted	3.09275488350563	5.75117811348432	enhancer	molregno	984309	Cc1ccc(C)c(Cn2c(C(=O)O)c(CNCc3cccs3)c4ccccc24)c1	6214	6
2005343	predicted	4.46590886962055	3.27788645905592	inhibitor	molregno	2005343	NCC(C1CCCC1)c2ccc(cc2)c3c(O)ccc4NC(=O)c5sccc5c34	11097	2
927620	actual	3	5.21260809288144	enhancer	molregno	927620	Cc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)N3CCc4ccccc4C3	4951	11
2020946	predicted	4.40074137332468	3.41908948300863	inhibitor	molregno	2020946	COc1ncc(cc1c2cccc(C)c2)C(=O)N[C@@H](CC(=O)O)c3ccccc3C	11132	2
2020939	predicted	4.40074137332468	3.07332471186253	inhibitor	molregno	2020939	COc1ncc(cc1c2ccc(C)cc2)C(=O)N[C@@H](CC(=O)O)c3ccccc3C	11132	2
2020940	predicted	4.40074137332468	2.91485496828201	inhibitor	molregno	2020940	COc1ncc(cc1c2ccccc2C)C(=O)N[C@@H](CC(=O)O)c3ccccc3C	11132	2
964156	actual	5.972	2.00043451177402	inhibitor	molregno	964156	COc1ccc(cc1)N2Cc3cccc(C(=O)NC(C)CCc4occc4)c3C2=O	5216	35
1204496	actual	3	5.21260809288144	enhancer	molregno	1204496	CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c3cccc(c3)C#N	7750	5
1731669	predicted	4.48194990647271	2.92432560757116	inhibitor	molregno	1731669	[Cl-].COc1cc(CN2CCOCC2)c3cc4c5cc6OCOc6cc5CC[n+]4cc3c1O	9631	2
770995	actual	3	5.15806815492241	enhancer	molregno	770995	COc1ccc(cc1)N2C3=C(C=C(C(=O)NCc4occc4)C2=O)C(=O)CC(C)(C)C3	5245	6
771394	actual	3	4.98262590393058	enhancer	molregno	771394	COc1ccccc1OCc2ccc(cc2)C(=O)N3CCN(CC3)C(=O)c4occc4	6495	4
945553	actual	5.516	2.00043451177402	inhibitor	molregno	945553	COc1ccc(\C=C/2\SC(=O)N(CCCCCC(=O)Nc3ccccc3C(=O)O)C2=S)cc1	4969	24
937646	predicted	3.01634059808957	5.13211870038577	enhancer	molregno	937646	Cc1ccccc1Nc2c(nc3ccccn23)c4ccc(cc4)N5CCOCC5	4693	16
561282	predicted	3.74993369300393	6.52016479341139	enhancer	molregno	561282	NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccc4CN(CC=C)CCc4c3	3807	2
346422	predicted	3	5.21056635371791	enhancer	molregno	346422	COc1ccc(cc1)c2[nH]c(nc3nc(nc23)C4CCCCC4)c5ccccc5	2663	4
367816	predicted	3.08916484469468	5.34075174192973	enhancer	molregno	367816	CCOc1ccc(Nc2nnc3cc(cc(C)c3n2)c4c(C)cccc4C)cc1	2804	2
1520132	predicted	3.11629550898233	5.13337582768757	enhancer	molregno	1520132	CCOc1cc(Oc2ccccc2)ccc1c3nc(C4CCC4)n5ccnc(N)c35	7432	2
2032273	predicted	3.06242470617885	6.31729824020685	enhancer	molregno	2032273	NC(=O)c1cccc2CN(C3CCN(Cc4ccc5ccccc5n4)CC3)C(=O)c12	11103	2
776271	actual	3	5.41017446508905	enhancer	molregno	776271	O=C1CC[C@@H](CN(Cc2ccccc2)Cc3c[nH]nc3c4oc5ccccc5c4)N1	5096	11
885437	predicted	3.01416491555323	5.06490285005321	enhancer	molregno	885437	CCOc1ccc(NC(=O)CSCc2cnn(c3ccccc3)c2n4cccc4)cc1	6157	6
633442	predicted	3.11360196026902	6.01072838659997	enhancer	molregno	633442	COc1ccc(N2CCOCC2)c3cc(oc13)C(=O)Nc4ccc(Cn5ccnc5)cc4	4397	3
706954	predicted	3	4.98182198622923	enhancer	molregno	706954	CCOc1ccc(cc1OC)[C@@H]2Oc3nc(SCC=C)nnc3c4ccccc4N2C(=O)C	4560	2
2011684	predicted	3	5.20197652562309	enhancer	molregno	2011684	CN(C)C(=O)c1ccc2c(c1)c3c(CS2(=O)=O)c(nn3c4ccccc4)C(=O)N5CCOCC5	10946	9
706841	predicted	3.01233361666707	4.98220944513902	enhancer	molregno	706841	CCOC(=O)COc1ccccc1[C@@H]2Oc3nc(SC)nnc3c4ccccc4N2C(=O)CC	4561	2
848349	actual	3	4.98262590393058	enhancer	molregno	848349	COc1ccc(cc1)N2CC(CC2=O)C(=O)Nc3c4CS(=O)(=O)Cc4nn3c5ccc(OC)cc5	5592	3
1148649	predicted	4.31389462124017	2.99052910863901	inhibitor	molregno	1148649	C1CNCCC(C1)n2cc(c3ccc4c(Cc5c[nH]nc45)c3)c(n2)c6ccncc6	7484	2
2020347	predicted	3	5.4441222947988	enhancer	molregno	2020347	N#Cc1cc(ccc1OC2CCOCC2)c3ccnc(Nc4ncc5CNCCc5n4)c3	11269	2
1384577	predicted	3.21837890860659	4.99257726176137	enhancer	molregno	1384577	NCCNC(=O)c1c2N[C@H]3CCCC[C@@H]3Nc2c4C(=O)c5ccccc5c6ncnc1c46	746	3
1008198	actual	3	5.03476210625921	enhancer	molregno	1008198	Nc1c(C(=O)NCCN2CCOCC2)c3nc4ccccc4nc3n1c5ccc6OCOc6c5	5398	15
407053	predicted	3	5.19688746337658	enhancer	molregno	407053	O=C(CSc1nc(SCC(=O)NCc2occc2)nc(SCC(=O)NCc3occc3)n1)NCc4occc4	3107	2
139064	predicted	3.07720788692581	6.20078155743884	enhancer	molregno	139064	COc1cc2CC(C(O)c3cc[n+](Cc4ccccc4)cc3)C(=O)c2cc1OC	2129	2
236559	predicted	4.35927801388923	2.90369207678255	inhibitor	molregno	236559	CCN(CC)CCN1C(=O)C(O)(c2ccc3ccccc3c2)c4ccc(Br)cc14	725	2
1060260	predicted	4.55364839997677	3.66219688520404	inhibitor	molregno	1060260	OCc1coc(CN2CCN(CC2)C(=O)CC(c3ccc(Cl)cc3)c4cccc(F)c4)n1	7100	2
1056891	predicted	4.33425	2.80282516698719	inhibitor	molregno	1056891	Clc1cccc(COC2=CC(=O)N(C=C2)c3ccc(OCCN4CCCC4)cc3)c1	7096	3
1089662	predicted	4.74832952948013	3.21996301245698	inhibitor	molregno	1089662	COc1cccc(c1)N2CCN(CC2)C(=O)c3oc(C[S+]([O-])Cc4ccccc4Cl)cc3	606	7
1833483	predicted	3.03128186974581	4.99032774220307	enhancer	molregno	1833483	Cc1ccc(NC(=O)NC2CCN(CC2)c3cc(C)nc4ccc(cc34)C(F)(F)F)cc1	3912	4
1986325	predicted	4.4315	3.9565676864693	inhibitor	molregno	1986325	CN(C)Cc1ccc2oc(C(=O)Nc3ccc(F)c(c3)[C@@]4(COCC(=N4)N)C(F)F)c(C)c2c1	11056	2
953722	predicted	4.42045915995692	3.81382392062063	inhibitor	molregno	953722	CC1=C(C(C2=C(O)CC(C)(C)CC2=N1)c3oc(C)cc3)C(=O)Nc4ccc(F)cc4	5346	7
904781	actual	3	5.05217801166507	enhancer	molregno	904781	Cc1ccc2OCc3cnn(CC(=O)N4CCCN(Cc5ccccc5F)C4)c3c2c1	6204	7
2009481	predicted	3	5.33143116780434	enhancer	molregno	2009481	NC(=O)C1Cc2cc(\C=C\C(=O)N3CCC(COc4ccc(F)cc4)CC3)cnc2NC1=O	10992	2
155828	predicted	3.27393744525024	5.29314024148195	enhancer	molregno	155828	[Na+].[Na+].Cc1nc(c(C)c(c1COP(=O)([O-])C[C@H](O)CC(=O)[O-])c2ccc(F)cc2)c3ccccc3	254	2
1101269	actual	3	5.19426522798427	enhancer	molregno	1101269	O=C(CC(c1ccccc1)c2ccccc2)N3CCN(CC3)c4ccccn4	7202	4
1201570	predicted	3.10614805086087	5.08481978669438	enhancer	molregno	1201570	CC(C)c1ccc(Oc2ncccc2\C(=N\O)\NC3CCc4ccccc34)cc1	7686	2
1003988	actual	3	5.30756086282294	enhancer	molregno	1003988	CN(CC(=O)Nc1ccc(C)cc1)CC(=O)Nc2ccccc2Oc3ccccc3.OC(=O)C(=O)O	5514	14
324924	predicted	3	5.18116494869037	enhancer	molregno	324924	COC(=O)c1ccccc1c2ccc(CNc3ncccc3NC(=O)C(C)C)cc2	2523	2
1199292	predicted	3.09154209394262	5.42039876415617	enhancer	molregno	1199292	COc1ccc(CN\C(=N/O)\c2ccc(Oc3cccc4CCCCc34)nc2)cc1	7703	2
1727402	predicted	4.30466531771147	3.44621414601339	inhibitor	molregno	1727402	OC1(CCN(CC1)C(=O)OCc2ccccc2)c3cccc(NC(=N)c4cccs4)c3	9578	4
831595	actual	3	5.45425837176016	enhancer	molregno	831595	COc1cc2CCN(C(C)c2cc1OC)C(=O)Cn3ncc4COc5ccccc5c34	6829	5
7445	predicted	4.74957952948013	3.77810795558086	inhibitor	molregno	7445	CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(C[N+](C)(C)C)c(O)ccc5nc34)C2=O	801	4
1384134	predicted	4.48259428719171	3.19779102958637	inhibitor	molregno	1384134	CCC(C1=C(O)C2CCCCC2OC1=O)c3cccc(NS(=O)(=O)c4ccc(cn4)C#N)c3	1866	2
1024336	actual	3	5.72015930340596	enhancer	molregno	1024336	CCOC(=O)C1CCN(CC1)C(=O)COC(=O)c2cc(nn2c3ccccc3)c4cccs4	6664	4
1102059	predicted	4.37370792514875	4.37887314351615	inhibitor	molregno	1102059	COCCN1C(C(=C(O)C1=O)C(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3)c4cccc(c4)[N+](=O)[O-]	4762	4
1021907	actual	3	6.69019608002852	enhancer	molregno	1021907	CN1CCN(CC1)c2ncnc3c2c(cn3c4ccc(C)cc4)c5ccccc5	5654	13
943075	actual	3	5.19426522798427	enhancer	molregno	943075	COc1ccc(cc1)C(CNc2nc(nc3ccccc23)c4cccnc4)N(C)C	6891	12
2026597	predicted	3.20889803307873	5.55643037056262	enhancer	molregno	2026597	Cc1ccc(cc1c2nnc3c(C)nc4ccc(nc4n23)C5CC5)C6(O)CCOCC6	11234	3
1965333	predicted	3.05923887427093	5.05785450195219	enhancer	molregno	1965333	COc1ccc2[nH]c(cc2c1)C(=O)Nc3cccc(c3)c4cn(C(=O)OC(C)(C)C)c(N)n4	10840	2
2014277	predicted	3.1421658348049	5.29883946803091	enhancer	molregno	2014277	CN1C(=O)N(C2CCN(CC2)C(=O)C)c3c1cnc4ccc(nc34)c5ccc(cc5)S(=O)(=O)C	11052	3
272781	predicted	3.01274236819076	5.01887466891296	enhancer	molregno	272781	CCCN1C(=O)N(CCc2ccc(N)cc2)c3[nH]c(nc3C1=O)c4ccc(OCC(=O)O)cc4	463	4
1795207	predicted	3.00459010788653	5.34475739817705	enhancer	molregno	1795207	COc1cc(cc(c1)C2=CNC(=O)NC2=O)C(=O)Nc3ccc(NC(=O)C4CCCCN4)cc3	9956	12
676809	predicted	4.34246245607027	3.65923189979754	inhibitor	molregno	676809	Cl.CCCCCc1ncc(C(=O)O)c(NCc2ccc(cc2)c3ccccc3c4nn[nH]n4)n1	2133	3
699506	predicted	4.34246245607027	2.87749015583967	inhibitor	molregno	699506	Cl.CCCCc1ncc(C(=O)O)c(n1)N(C)Cc2ccc(cc2)c3ccccc3c4nn[nH]n4	2133	3
1735990	predicted	3.17192986698031	6.08458938471422	enhancer	molregno	1735990	N#Cc1nccc2c3cnc(Nc4ccc(cn4)N5CCNCC5)nc3n(C6CCCC6)c12	9632	9
253517	predicted	3.2444567552622	5.37600399417929	enhancer	molregno	253517	C1CC(CCN1)C(Oc2ccc(cc2)c3ccccc3)c4ccccc4	853	4
253964	predicted	3.2444567552622	5.37600399417929	enhancer	molregno	253964	C1CC(CCN1)C(Oc2ccccc2c3ccccc3)c4ccccc4	853	4
2031829	predicted	3.18278867192686	5.13086263191878	enhancer	molregno	2031829	CC(Cc1ccc(cc1)C#Cc2ccc(OC3CC3)cc2)NC(=O)C4CC4	11065	2
645648	predicted	3.07553763487647	5.36485748747229	enhancer	molregno	645648	COc1ccc(cc1)C2=CC(C3=C(CC(C)(C)CC3=O)N2)c4ccccc4	4408	3
645647	predicted	3.06714456433464	5.17406196283581	enhancer	molregno	645647	COc1ccc(cc1)C2C=C(NC3=C2C(=O)CC(C)(C)C3)c4ccccc4	4408	3
622315	predicted	4.40486167135233	3.63494748971041	inhibitor	molregno	622315	OC(C(N1CCOCC1)c2ccccc2)(c3ccccc3)c4ccccc4	4321	2
992565	predicted	3.00747491919216	5.00591723153979	enhancer	molregno	992565	O=C(CC(c1ccccc1)c2ccccc2)NCCOCc3ccccc3	6598	5
1097706	predicted	3	5.11236979922468	enhancer	molregno	1097706	COC1C(C)C2C(C(C(=O)OC)c3c2n(C)c4ccccc34)c5ccccc15	7404	2
27413	predicted	3	5.02390612081565	enhancer	molregno	27413	COc1ccc(cc1OCCCCc2ccccc2)c3ccc(cc3)C(=O)N	1652	6
1250047	predicted	5.11226365983353	2.00043451177402	inhibitor	molregno	1250047	CC(C)[C@@H](NS(=O)(=O)c1ccc(cc1)c2ccc(OCc3ccccc3)cc2)C(=O)O	7918	3
2095404	predicted	3.18278867192686	5.24095376433436	enhancer	molregno	2095404	CCOC(=O)c1cc(C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)n3ccc(OC)cc13	11684	3
1464028	predicted	3.00841866086859	5.01565626301014	enhancer	molregno	1464028	CCOC(=O)[C@H]1[C@@H]2CON=C2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(OC)c(OC)c5	8879	2
2019059	predicted	4.74538549199422	2.82646851515944	inhibitor	molregno	2019059	CCc1nn(Cc2ccc(NC(=O)c3cccc(C)c3Br)cc2)c(CC)c1CC(=O)O	11041	2
1464017	predicted	3.22821245607028	5.17744619685117	enhancer	molregno	1464017	COc1cc2c(Br)c(CN3CCC[C@H]3C(=O)O)c4cc(OC)c(OC)cc4c2cc1OC	8877	2
310436	predicted	3.27882413601769	4.98287292519876	enhancer	molregno	310436	O[C@H]1CCN(C[C@@H](N2CC=CC[C@H](C2=O)c3ccc(Cl)c(Cl)c3)c4ccccc4)C1	2410	2
2019108	predicted	4.6635	2.49912616311007	inhibitor	molregno	2019108	CCc1nn(Cc2ccc(NC(=O)OCc3ccccc3Cl)cc2)c(CC)c1CC(=O)O	11041	2
472003	predicted	3.00766688987611	5.07530969401736	enhancer	molregno	472003	Cc1cc(NC(=O)CN2CCCCC2)c3cc(NC(=O)Nc4ccc(Cl)cc4)ccc3n1	3404	2
1203669	predicted	4.38264733139976	3.24282507183947	inhibitor	molregno	1203669	Cc1n[nH]c(C)c1C(=O)N2CCC(CC2)NC(c3ccc(cc3)C(F)(F)F)c4cccnc4	7738	2
1203575	predicted	4.39195326143142	4.00154394499593	inhibitor	molregno	1203575	Cc1cc(nn1C)C(=O)N2CCC(CC2)NC(c3ccc(cc3)C(F)(F)F)c4cccnc4	7738	3
1203623	predicted	4.33425	3.74730310104002	inhibitor	molregno	1203623	Cc1cc(C(=O)NC2CCN(CC2)C(c3ccc(cc3)C(F)(F)F)c4cccnc4)n(C)n1	7738	3
1203382	predicted	4.39195326143142	4.1823995645955	inhibitor	molregno	1203382	Cc1cc(C(=O)N2CCC(CC2)NC(c3ccc(cc3)C(F)(F)F)c4cccnc4)n(C)n1	7738	2
1470034	predicted	3.05239074133087	5.09286164027778	enhancer	molregno	1470034	CC1(C)CC(=O)C2=C(C1)Nc3nc4CCCCc4c(N)c3[C@H]2c5ccc(F)cc5	8915	2
1056130	predicted	4.28163045552092	2.00043451177402	inhibitor	molregno	1056130	CN([C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)C(=O)C(C)(C)c4ccc(F)cc4	7092	5
770475	actual	4.878	2.00043451177402	inhibitor	molregno	770475	Fc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C(=O)NCc3ccccn3)c4occc4	4948	3
729681	predicted	4.65316519504714	2.56708198783975	inhibitor	molregno	729681	Fc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C(=O)NCc3ccncc3)c4occc4	4948	6
908734	actual	5.193	2.00043451177402	inhibitor	molregno	908734	Fc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C(=O)NCc3cccnc3)c4occc4	4948	5
561057	predicted	4.42634969760931	3.27588919926021	inhibitor	molregno	561057	Cc1nc(C)c(s1)C(=O)N2CCCCC2(C)C3=NC(=C(O)C(=O)N3)C(=O)NCc4ccc(F)cc4	3207	4
171117	predicted	4.14766104609069	5.37314947140336	enhancer	molregno	171117	[I-].[I-].C(CCC[n+]1cccc2ccccc12)CC[n+]3cccc4ccccc34	1401	4
896029	actual	3	5.62973141792582	enhancer	molregno	896029	CCn1c2ccccc2c3cc(CNCc4ccc(OC)cc4OC)ccc13.OC(=O)C(=O)O	6021	20
2074681	predicted	3	5.19288020365837	enhancer	molregno	2074681	CC(C)CCNC(=O)c1cc(Cc2ccccc2)cc(Oc3ccccc3)n1	11476	2
826933	actual	5.227	2.00043451177402	inhibitor	molregno	826933	Cc1ccc(C[S+]([O-])Cc2oc(cc2)C(=O)N3CCN(CC3)c4ccccc4)cc1	606	2
971913	actual	3	4.98262590393058	enhancer	molregno	971913	COc1ccc2cc(ccc2c1)C(=O)C3CCCN(C3)C(=O)Cc4c(C)onc4C	5581	8
1778409	predicted	3.00571968632008	5.53745659711717	enhancer	molregno	1778409	COc1ccc(OC)c(CNCC(=O)Nc2cccc(OCc3ccccc3)c2)c1	9922	2
801608	actual	3	5.62973141792582	enhancer	molregno	801608	COc1ccc(cc1)C(CNC(=O)c2cc3ccccc3cc2O)N4CCOCC4	4944	8
1617267	predicted	4.64508911417585	2.87164561900668	inhibitor	molregno	1617267	COc1nc(\C=C\C(=O)O)cnc1c2ccc(O)c(c2)C34CC5CC(CC(C5)C3)C4	8045	4
917615	predicted	5.0723996016464	2.16334221642536	inhibitor	molregno	917615	COc1cccc(c1)N2CCN(CC2)C(=O)c3oc(C[S+]([O-])c4ccccc4C)cc3	606	8
938781	actual	3	5.19426522798427	enhancer	molregno	938781	Cc1cccc(c1)N(Cc2ccccc2)C(=O)Cc3ccc(s3)S(=O)(=O)N4CCOCC4	6880	4
955775	actual	5.26	2.00043451177402	inhibitor	molregno	955775	COc1cc(cc(OC)c1OC)C(=O)NCC(N2CCc3ccccc23)c4occc4	5861	7
840667	actual	3	8.99995656838041	enhancer	molregno	840667	CCOC(=O)C1CCN(CC1)C(=O)c2cc(COc3ccc(OC)c4ccccc34)on2	5738	14
883415	actual	3	8.99995656838041	enhancer	molregno	883415	COc1ccc(cc1)C2N(CCN3CCOCC3)C(=O)C(=C2C(=O)\C=C\c4occc4)O	4762	17
779868	predicted	4.30329332033088	3.54010773156016	inhibitor	molregno	779868	CCN(CC)CCOC(=O)c1ccc(NC(=O)C2=Cc3cc(OC)ccc3OC2=O)cc1	5951	2
782463	predicted	4.30242099192187	3.56782891018542	inhibitor	molregno	782463	CCN(CC)CCOC(=O)c1ccc(NC(=O)C2=Cc3cccc(OC)c3OC2=O)cc1	5951	4
1081584	actual	3	6.06069784035361	enhancer	molregno	1081584	CCOc1cc(NC(=O)c2occc2)c(OCC)cc1NC(=O)COc3ccccc3C	5259	4
952161	actual	3	4.98262590393058	enhancer	molregno	952161	CCCC1(NC(C2C1C(=O)N(C2=O)c3ccc(OC)cc3)c4ccc(OC)cc4O)C(=O)O	5524	3
1824923	predicted	3	5.14702280014591	enhancer	molregno	1824923	CCOC(=O)C1N(C(=O)C(=C1C(=O)OCC)Nc2ccc(OC)cc2)c3ccc(OC)cc3	9866	2
51727	predicted	3	5.28330217509447	enhancer	molregno	51727	CCCn1nc(c2CSC\C(=C/c3ccc(C)cc3)\c12)c4ccc(C)cc4	1427	2
181687	predicted	4.02396529365335	5.50019554007722	enhancer	molregno	181687	COc1ccc(Cn2cnc3CN([C@@H](Cc23)C(=O)O)C(=O)N(C)c4ccccc4)cc1C	950	4
247903	predicted	3.02907068328137	6.14556907338252	enhancer	molregno	247903	COc1ccc(cc1OC)c2nc(CCc3nccn3C)nc4cc(OC)c(OC)cc24	341	2
952553	actual	3	5.03476210625921	enhancer	molregno	952553	COc1ccc(cc1)C(=O)NN2C(=O)c3ccccc3N=C2SCC(=O)NC4CCCCC4	6004	14
94500	predicted	3.1573086532785	5.34489080365783	enhancer	molregno	94500	CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH]cn2)C(=O)c3ccccc3)c1)C(=O)O	704	3
1033515	actual	3	5.21260809288144	enhancer	molregno	1033515	CC(=O)Nc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c4ccccc24)cc1	6646	5
993343	predicted	3.12247995341218	4.9813699075101	enhancer	molregno	993343	Cc1ccc(cc1)c2nnc(SCC(=O)NC3CCCC3)nc2c4ccc(C)cc4	4690	5
549131	predicted	4.3734324064321	2.40527307340261	inhibitor	molregno	549131	Cl.Cl.Oc1nc(Nc2ccccc2)nc3c1ncn3CCCCN4CCCc5ccccc45	2509	3
1344369	predicted	3.25463999983221	5.64275079492432	enhancer	molregno	1344369	CC(=O)N1CCC(CC1)n2cc(cn2)c3cnc(N)c(c3)c4oc5cc(C)c(O)c(C)c5n4.OC(=O)C(F)(F)F	8510	2
1355965	predicted	3.00051997148364	6.04185865519104	enhancer	molregno	1355965	CC(=O)Nc1ccc2ccn(c3cc(NCCCN4CCCC4)n5ncc(C#N)c5n3)c2c1	8607	4
2006569	predicted	3.06166808333535	5.15845164211976	enhancer	molregno	2006569	CNC(=O)N1CCC(CC1)c2cc3c(ccnc3[nH]2)c4cncc(NCc5cccnc5)n4	7840	2
2035449	predicted	3	5.0403525317118	enhancer	molregno	2035449	O=C1CNCCN1Cc2ccc(Nc3ncc4c5ccncc5n(C6CCCC6)c4n3)nc2	11238	3
1618537	predicted	3	5.47744572496675	enhancer	molregno	1618537	COc1ccc(\C=C\C(=O)\C=C\c2cc(OC)c(OC)cc2OC)cc1CC=C	540	2
778867	actual	3	5.10473535052001	enhancer	molregno	778867	COCCCN(C(=O)C(C)Oc1ccc(Br)cc1)C2=C(N)N(Cc3ccccc3)C(=O)NC2=O	6545	3
1338336	predicted	4.59891702083384	2.53400052730488	inhibitor	molregno	1338336	CN(C1CCN(C)CC1)c2ccc(Nc3ncc(C)c(n3)c4ccc(F)c(Cl)c4)cc2	8502	2
310351	predicted	3.17310978429427	5.9303985118955	enhancer	molregno	310351	Clc1ccc(cc1)C2CC=CCN(C(CN3CCCC3)c4ccccc4)C2=O	2410	4
310312	predicted	3.17310978429427	5.9303985118955	enhancer	molregno	310312	Clc1ccc(cc1)[C@H]2CC=CCN(C(CN3CCCC3)c4ccccc4)C2=O	2410	4
323217	predicted	3	5.46972110539622	enhancer	molregno	323217	CCCC(CCC)N1CCc2cn(c3ccc(cc3Cl)C#N)c4nc(C)cc1c24	2511	2
322729	predicted	3	5.46972110539622	enhancer	molregno	322729	CCCC(CCC)N1CCc2cn(c3ccc(Cl)cc3C#N)c4nc(C)cc1c24	2511	2
2001448	predicted	4.30575	3.40713605032536	inhibitor	molregno	2001448	Clc1cnc(NCC2(CCOCC2)C#N)cc1c3ccnc4[nH]c(cc34)C5CCNCC5	11198	2
621140	predicted	3.1222329938132	5.03097846309831	enhancer	molregno	621140	OC[C@H](Cc1ccccc1)NC(=O)COc2cccc(F)c2C(=O)N(CC=C)CC=C	4326	2
2044490	predicted	3.1327436630279	5.6401186055962	enhancer	molregno	2044490	CN(C)CC(=O)Nc1ccc(cc1)[C@H]2CN(CCO2)C3=NC(=CC(=O)N3C)c4ccncc4F	11325	2
1819702	predicted	3.01713764910115	5.15873039628642	enhancer	molregno	1819702	N[C@@H](CN1C(=O)C=Nc2ccc(F)cc12)[C@@H]3CC[C@H](CC3)NCc4ccc5OCC(=O)Nc5n4	9938	2
90760	predicted	3.16562568007988	5.12048781248184	enhancer	molregno	90760	C(N1CCN(CC1)c2cccc3OCCCOc23)c4ccc([nH]4)c5ccccc5	874	2
882661	actual	3	5.12240640009291	enhancer	molregno	882661	O=C1CC(N2CCN(CC2)C3CCc4ccccc4C3)C(=O)N1c5ccccc5	4971	2
2015069	predicted	4.33733861837301	2.00043451177402	inhibitor	molregno	2015069	CC(C)CC(Nc1cnc2ccccc2c1)c3ccc(cc3)C(=O)NCCC(=O)O	11069	2
2019045	predicted	4.29630393223416	2.49912616311007	inhibitor	molregno	2019045	CCc1nn(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)c(CC)c1CC(=O)O	11041	2
855710	actual	3	5.06963592814139	enhancer	molregno	855710	Cl.CN(C)CCN(C(=O)c1ccc2CCCCc2c1)c3nc4cc5OCCOc5cc4s3	6730	8
1430423	predicted	3.00511125991741	5.24555688146967	enhancer	molregno	1430423	CCN1CCCC1CNC(=O)c2ccc3S\C(=C/c4ccccc4OC)\C(=O)Nc3c2	8817	2
346417	predicted	3.28614933277858	5.55880456309415	enhancer	molregno	346417	COc1ccc2N(C)C(=O)C=C(NC3CCN(Cc4ccc5OCOc5c4)CC3)c2c1	2569	3
842120	actual	3	8.99995656838041	enhancer	molregno	842120	CC(C)c1ccc(cc1)N(CC(=O)N2CCc3ccccc23)S(=O)(=O)c4c(C)onc4C	4691	5
785815	actual	3	5	enhancer	molregno	785815	O=C(NCc1ccc2[nH]c3CCCCc3c2c1)c4ccc(cc4)S(=O)(=O)N5CCOCC5	6159	11
581449	predicted	3.08714645754673	5.046033450365	enhancer	molregno	581449	CC(C)(C)OCc1ccc(cc1)c2ccc(CO[C@@H]3COc4nc(cn4C3)[N+](=O)[O-])cc2	4040	2
851085	actual	3	5.17609125905568	enhancer	molregno	851085	CCOc1ccc(OCC)c(NC(=O)C2CCCN2S(=O)(=O)c3cccc4cccnc34)c1	6097	9
804543	actual	3	5.26884531229258	enhancer	molregno	804543	COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c4ccccc24)c(OC)c1	6646	5
922231	actual	3	5.26884531229258	enhancer	molregno	922231	COc1ccc(OC)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c4ccccc24)c1	6646	3
1341970	predicted	3.3088961818289	5.28445578003721	enhancer	molregno	1341970	O=C(Nc1ccc(CCN2CCN(CC2)c3ccccc3)cc1)Nc4cccnc4	8513	3
1341978	predicted	3.24639378621343	5.28445578003721	enhancer	molregno	1341978	O=C(Nc1cccnc1)Nc2cccc(CCN3CCN(CC3)c4ccccc4)c2	8513	3
726694	actual	5.226	2.00043451177402	inhibitor	molregno	726694	Cc1cc(C(=O)NNC(=O)CCN2CCN(CC2)c3ccccc3)c4ccccc4n1	5072	3
250497	predicted	4.4495	2.98076985054112	inhibitor	molregno	250497	NC(=N)Nc1cnc2[C@@H]3Oc4c(O)ccc5C[C@H]6N(CC7CC7)CC[C@@]3(c45)[C@@]6(O)Cc2c1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	280	4
1036929	actual	4.699	2.00043451177402	inhibitor	molregno	1036929	CN(C(=O)CN1CCCc2cc(C)ccc12)C3=C(N)N(Cc4ccccc4)C(=O)NC3=O	5309	2
747976	actual	5.555	2.00043451177402	inhibitor	molregno	747976	O=C(NCC(N1CCN(CC1)c2ccccc2)c3occc3)C(=O)NCc4cccnc4	4948	6
842749	predicted	5.555	2.95268386246704	inhibitor	molregno	842749	O=C(NCC(N1CCN(CC1)c2ccccc2)c3occc3)C(=O)NCc4ccncc4	4948	5
1748748	predicted	4.53430135648499	3.45564604656024	inhibitor	molregno	1748748	COc1nc(ccc1C(=O)NS(=O)(=O)C)C2=NN([C@H](C2)C3CCCC3)c4ccc(C#N)c(C)c4	9729	5
333573	predicted	3.04512911772992	5.22505263138886	enhancer	molregno	333573	CN1CCc2c(C1)sc3N=CN(CCN4CCN(CC4)c5cccc6ccsc56)C(=O)c23	2575	6
2025128	predicted	4.30367311801527	3.2342419442132	inhibitor	molregno	2025128	Cc1ccc2nc(C)c(nc2c1)c3cc4nc(cc(N[C@@H]5CCS(=O)(=O)C5)n4n3)N6CCCC6	11286	2
1444702	predicted	3	5.37459198580395	enhancer	molregno	1444702	CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc3ccc4oc5ccccc5c4c3	8842	2
2031847	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2031847	CC(C)COc1ccc(cc1)C#Cc2ccc(cc2)[C@H](C)NC(=O)C3CC3	11107	2
2031840	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2031840	CC(C)Oc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)C3CC3)cc2	11065	2
2031831	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2031831	CC(C)Oc1cccc(c1)C#Cc2ccc(CC(C)NC(=O)C3CC3)cc2	11065	2
2023993	predicted	3.3796366487065	5.13086263191878	enhancer	molregno	2023993	CC(Cc1ccc(cc1)C#Cc2ccc(OCCC3CC3)cc2)NC(=O)C	11089	2
2028313	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2028313	CC(CCc1ccc(cc1)C#Cc2ccc(OCC3CC3)cc2)NC(=O)C	11106	2
2031839	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2031839	CCCOc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)C3CC3)cc2	11065	2
2031897	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2031897	CCCOc1ccc(cc1)C#Cc2ccc(cc2)C(C)CNC(=O)C3CC3	11109	2
2023861	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2023861	CCOc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)CC3CC3)cc2	11084	2
2023853	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2023853	CCOc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)C3CCC3)cc2	11065	2
2023868	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2023868	CCOc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)C3CC3C)cc2	11065	2
2023854	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2023854	CCOc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)C3(C)CC3)cc2	11065	2
930860	actual	3	8.99995656838041	enhancer	molregno	930860	CN(CC(O)COc1cccc2ccccc12)Cc3ccc(OCC=C)cc3	5817	14
277952	predicted	3	5.51124390561338	enhancer	molregno	277952	CC(C)c1cccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c2c1	855	2
121574	predicted	3	5.51124390561338	enhancer	molregno	121574	CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(C(=O)O)c2cc1	855	3
277533	predicted	3.05778390757344	5.04079943704444	enhancer	molregno	277533	OC(=O)c1cc(CCCCCCCNS(=O)(=O)c2ccccc2)c3cccccc13	1195	2
422480	predicted	4.53970543727976	2.37291326394387	inhibitor	molregno	422480	Cc1cc2c(CO)c(CCCCC(=O)O)n(CCc3ccccc3)c2cc1C(=O)O	3177	2
1785699	predicted	4.36580326669843	3.08994599779855	inhibitor	molregno	1785699	COc1ccc(cc1OCCCOc2ccccc2)[C@@]3(CC[C@H](CC3)C(=O)O)C#N	9947	2
277692	predicted	3.00762624842678	5.06138996067786	enhancer	molregno	277692	CCCCc1cc(c2cccccc12)S(=O)(=O)NCCc3ccc(OCC(=O)O)cc3	1176	2
102576	predicted	3.12691092751212	5.07040993577193	enhancer	molregno	102576	CN(CCCCCCOc1ccc2c(coc2c1)c3ccc(Br)cc3)CC=C	1059	3
872564	actual	3	5.01737409606942	enhancer	molregno	872564	CCCOc1c(Br)cc(cc1OC)C2C3=C(CCCC3=O)N(C)C4=C2C(=O)CCC4	6195	7
1831620	predicted	4.3695	5.36012868109383	enhancer	molregno	1831620	Cl.Clc1ccc(cc1)C2CC3(CCNC2C(C3)c4ccc(Cl)cc4)N5CCCC5	2788	4
552604	predicted	3.20849246791456	5.04126779752859	enhancer	molregno	552604	Cl.COc1ccc2[C@@H]([C@H](CCc2c1)N3CCCC3)N(C)C(=O)Cc4ccc(Cl)c(Cl)c4	1462	3
1425363	predicted	3.11451971541952	5.27882290415323	enhancer	molregno	1425363	OC(=O)c1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2	8781	4
421700	predicted	3.32788681785673	5.28337081832196	enhancer	molregno	421700	C[C@H](CCOC(=O)NCCCn1ccnc1)N(c2cc(Cl)ccc2CO)S(=O)(=O)c3ccc(Cl)cc3	3176	7
1143406	predicted	4.34202335268317	3.24707878172641	inhibitor	molregno	1143406	Fc1cc(OCCC2CC2C3CCN(CC3)c4ncc(Cl)cn4)ccc1C(=O)NC5CC5	7468	3
1143407	predicted	4.34591002902475	3.24707878172641	inhibitor	molregno	1143407	Fc1cc(OCC2CC2CC3CCN(CC3)c4ncc(Cl)cn4)ccc1C(=O)NC5CC5	7468	3
1444692	predicted	3	5.02268840764554	enhancer	molregno	1444692	CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc3ccc(cc3)c4ccc(Cl)cc4	8842	2
1444691	predicted	3	5.02268840764554	enhancer	molregno	1444691	CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc3ccc(cc3)c4cccc(Cl)c4	8842	2
494447	predicted	3	6.3709252789404	enhancer	molregno	494447	CCN(CC)C(=O)CN(c1cc(ccc1Cl)n2cccc2)S(=O)(=O)c3ccc(OC)c(OC)c3	3383	3
431918	predicted	3.04997155296322	5.22635454236662	enhancer	molregno	431918	CCN1CCC(CC1)c2cc(C(=O)\C=C\c3ccccc3Cl)c(OC)cc2OC	3255	4
1987770	predicted	3.32200902159873	5.27974427645309	enhancer	molregno	1987770	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(Cc3ccc4CCCNc4c3)c(Cl)c5OCCc25	3561	2
1138728	predicted	4.41	2.00043451177402	inhibitor	molregno	1138728	CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(CC3)c4cc(C)nc(NC(C)C)n4)c(F)c12	98	3
359659	predicted	3.01837615083306	5.05140388901467	enhancer	molregno	359659	C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](Cc2ccccc2)C(=O)N3CCOCC3	2760	2
1995672	predicted	3.41975	5.43691162868257	enhancer	molregno	1995672	C[C@H]1CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5cc(ccc5F)C(F)(F)F)n[nH]c4C3(C)C	11165	2
1995674	predicted	3.41975	6.6082736293271	enhancer	molregno	1995674	C[C@H]1CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5c(F)cccc5C(F)(F)F)n[nH]c4C3(C)C	11165	2
52637	predicted	3.09581394860731	5.43517846184311	enhancer	molregno	52637	C(CCc1ccccc1)CN2C3CCCC2c4c(C3)[nH]c5ccccc45	1628	5
1059051	predicted	3.4284451479095	5.27647523706624	enhancer	molregno	1059051	CC(C)(C)c1ccc(cc1)c2cn(Cc3ccccc3)c4CCNCc24	7103	2
296465	predicted	3.21741044253199	5.27586506987522	enhancer	molregno	296465	CCC1=C(C)NC(=O)C(=C1Cc2cc(C)cc(C)c2)NCc3ccccc3	2318	3
804047	actual	3	5.01737409606942	enhancer	molregno	804047	COc1ccc(OC)c(CN2CCN(Cc3cccc4ccccc34)CC2)c1.OC(=O)C(=O)O	5396	15
872965	actual	3	5.26884531229258	enhancer	molregno	872965	CSc1ccc(CCNC(=O)c2cccc3CN(C4CCCCC4)C(=O)c23)cc1	6561	10
723719	actual	3	5.03476210625921	enhancer	molregno	723719	CN(C)C(=O)CCC(=O)N1CCCC(C1)C(=O)c2ccc3CCc4cccc2c34	4788	10
1349495	predicted	4.353	3.45258010233876	inhibitor	molregno	1349495	COc1cc2C\C(=C\c3ccncc3)\C(=O)c2cc1OCCCCN4CCCC4	8564	3
492883	predicted	3.21781516736878	5.01551930491991	enhancer	molregno	492883	COC(=O)[C@@H](C)NC(=O)CCc1ccc2OP(=O)(OC[C@H]3O[C@H](C=C3)N4C=C(C)C(=O)NC4=O)OCc2c1	2835	4
492884	predicted	3.21781516736878	5.01551930491991	enhancer	molregno	492884	COC(=O)[C@H](C)NC(=O)CCc1ccc2OP(=O)(OC[C@H]3O[C@H](C=C3)N4C=C(C)C(=O)NC4=O)OCc2c1	2835	3
929070	actual	3	5.10473535052001	enhancer	molregno	929070	C(N1CCCN(CC1)C2Cc3ccccc3C2)c4onc(Cc5ccccc5)n4	4996	9
141538	predicted	3.10619411734042	5.63514172728675	enhancer	molregno	141538	COc1ccc2N(C)c3c4C=CC(C)(C)Oc4cc5c3c(nn5CCN(C)C)c2c1	1650	6
956784	actual	4.787	2.00043451177402	inhibitor	molregno	956784	Cl.Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3CCN(CC3)c4cccc(C)c4C)c2c1	1312	18
956784	actual	4.787	2.00043451177402	inhibitor	molregno	956784	Cl.Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3CCN(CC3)c4cccc(C)c4C)c2c1	1312	18
956784	actual	4.787	2.00043451177402	inhibitor	molregno	956784	Cl.Cc1ccc2[nH]c(C(=O)O)c(NC(=O)CN3CCN(CC3)c4cccc(C)c4C)c2c1	1312	18
1464479	predicted	3.02765952631776	5.21799708395291	enhancer	molregno	1464479	CNC(=O)\C(=N\OC)\c1ccccc1COc2c(C)c(nn2C)c3ccc(C)c(C)c3	8883	5
848830	actual	4.682	2.00043451177402	inhibitor	molregno	848830	COc1ccc(CC(=O)N2CCN(CC2)c3ccc(cc3)C4=NNC(=O)CC4C)cc1	5502	9
174792	predicted	4.52575	3.01141580630888	inhibitor	molregno	174792	NC(=N)c1cccc(c1)N(CCO)CCCc2ccc(cc2)c3ccccc3S(=O)(=O)N.OC(=O)C(F)(F)F	1216	6
44752	predicted	4.43286128155174	2.9653488400298	inhibitor	molregno	44752	CN(C)CCCN1C(=O)c2ccc3C(=O)N(CCCN(C)C)C(=O)c4ccc(C1=O)c2c34	1973	9
376271	predicted	3.67265906174536	5.06445835395474	enhancer	molregno	376271	COc1cccc(CN2C(=O)Nc3cc(ccc3C2=O)C(=O)NCCCN4CCCC4)c1	2867	2
1029379	actual	3	5	enhancer	molregno	1029379	COCCn1c(C)cc(\C=C(/C#N)\C(=O)OC(C)C(=O)Nc2ccc(NC(=O)C)cc2)c1C	6536	3
174638	predicted	3.05290739610867	5.10033664293445	enhancer	molregno	174638	CCN(CCCCCN1C(=O)c2ccc(cc2C1=O)[N+](=O)[O-])Cc3cccc(OC(=O)NC)c3	1423	2
469325	predicted	3.09101279877514	5.01859560252743	enhancer	molregno	469325	CC1CCCC(C)N1CCNc2nc3ccccc3c4nc(nn24)c5ccccc5	3511	2
1760899	predicted	3.00076262484268	5.36327297180179	enhancer	molregno	1760899	CN1C(=O)C=CC2=C1C=CC(=O)N2CCN3CCC(CC3)NCc4cnc(C)c(c4)C#N	9826	2
319419	predicted	3.13341034055501	5.1733672013685	enhancer	molregno	319419	CC(C)S(=O)(=O)n1c(N)nc2ccc(cc12)c3[nH]c(nc3c4ccccc4)C5CCNCC5	2488	3
710267	predicted	4.33039237244915	4.20654280624438	inhibitor	molregno	710267	CNC(=O)c1cn(C)c2c1CCc3cnc(NC4CCN(CC4)S(=O)(=O)c5ccccc5)nc23	4590	4
2016678	predicted	3.12310862013489	6.55772758640556	enhancer	molregno	2016678	Cc1onc(CN2CCCC(C2)n3nc(C(=O)N4CCOCC4)c5CS(=O)(=O)c6ccccc6c35)n1	10947	9
468091	predicted	3	4.99474371610259	enhancer	molregno	468091	Clc1ccc(cc1Cl)C(=O)N[C@H]2CCN(Cc3ccc(OCCN4CCNCC4)c(Br)c3)C2	2468	2
548517	predicted	3.17310978429427	6.32777041757578	enhancer	molregno	548517	Cl.COc1cccc2[C@@H]([C@H](CCc12)N3CCCC3)N(C)C(=O)Cc4ccc(Br)cc4	1462	3
1430502	predicted	4.28576767082034	3.7857482930376	inhibitor	molregno	1430502	[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4	8800	4
1430502	predicted	4.28576767082034	3.7857482930376	inhibitor	molregno	1430502	[Na+].Cc1ccc(cc1)S(=O)(=O)[N-]C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4	8800	4
1984447	predicted	3.23907968169332	5.09609750574494	enhancer	molregno	1984447	CCCS(=O)(=O)Nc1ccc(F)c(c1Cl)c2[nH]c(nc2c3ccnc(NC[C@H](C)NC(=O)OC)n3)C4CC4	10959	2
1979379	predicted	4.35806531624523	3.30854676855501	inhibitor	molregno	1979379	CC(N1CCOCC1)c2cnc(Nc3cnc(Cl)c(NS(=O)(=O)N(C)C)c3)c(c2)c4nc(C)nc5[nH]cnc45	10895	3
781277	actual	3	5.23113882538659	enhancer	molregno	781277	CCN(CC1COc2ccccc2O1)C(=O)c3ccc(Cl)c(c3)S(=O)(=O)N4CC(C)OC(C)C4	6962	6
1832977	predicted	3	5.17366318276612	enhancer	molregno	1832977	CCN(CC)CCCOC(=O)Nc1cccc(CN2N=C(CSC2=O)c3ccc(Cl)cc3)c1	10009	6
2035168	predicted	3.53855927771128	5.48900824767583	enhancer	molregno	2035168	Clc1ccccc1S(=O)(=O)[C@@H]2C[C@H](N(C2)C(=O)C3CCN3C4CCOCC4)C(=O)NC5(CC5)C#N	10971	2
312949	predicted	3.12178687986348	5.12450449348347	enhancer	molregno	312949	CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@]12C)C(=O)C	2434	3
124737	predicted	3.05408584009866	5.50019554007722	enhancer	molregno	124737	FC(F)(F)c1cccc(c1)[C@H]2C[C@H]2C(=O)N3[C@H]4CCCC[C@H]4C[C@H]3C(=O)N5CCCC5	1758	2
770309	actual	5.5	2.00043451177402	inhibitor	molregno	770309	Fc1ccc(CN2CCNC(=O)C2CC(=O)NCCN3CCCc4ccccc34)cc1	4911	14
338395	predicted	3.29367868255672	5.11381973551952	enhancer	molregno	338395	CC1(C)CCC[C@@]2(C)[C@@H]1CCc3cc(OCc4ccccc4F)c(O)cc23	2606	3
2079221	predicted	3.03529589875338	5.11423841098959	enhancer	molregno	2079221	C(C1CCc2ccccc2C1)N3CCC4(CC3)CCc5ccccc45	2341	4
1272202	predicted	3.00720185306089	5.07397001142181	enhancer	molregno	1272202	CN(Cc1ccccc1)C23CC4CC(C)(CC(C2)c5ccccc45)C3	8002	2
1751537	predicted	3.01143937264017	5.52834179761515	enhancer	molregno	1751537	CN(C)C1CCCCC(=C2c3ccccc3CCc4ccccc24)C1	9773	2
1376073	predicted	4.4445	3.42681403462675	inhibitor	drug	DAROTROPIUM BROMIDE	[Br-].C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c3ccccc3)c4ccccc4)C2	3876	5
299950	predicted	3.18753063169585	5.4796672923782	enhancer	molregno	299950	COc1ccccc1N2CCN(Cc3ccn(c3)c4cccc(C)c4C)CC2	2343	2
1758936	predicted	3	5.10944567625394	enhancer	molregno	1758936	C(N1CCC(CC1)N2CCCCC2)c3nccc4oc(cc34)c5ccccc5	9802	2
1306707	predicted	3.24233727482412	5.8964566073837	enhancer	molregno	1306707	CSC1=NC2=C(C(=C(C)C(=O)N2C3OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C3OC(=O)C)O)C(=O)N1C	364	4
1446930	predicted	4.50841682270111	3.29323051686508	inhibitor	molregno	1446930	COc1cc2cc(nc(C\N=C(\C)/N)c2cc1OC)c3cccc(c3)C(C)(C)C	8860	4
1749224	predicted	3.02814550488324	5.44509610455	enhancer	molregno	1749224	CN(C)CCOc1ccc(\C=C\C(=O)NCCn2c(C)cc3ccccc23)cc1	9745	3
2081029	predicted	3.20886265450087	5.53268424086082	enhancer	molregno	2081029	O=C1N(CCCCCN2CCN(Cc3ccccc3)CC2)C(=O)c4ccccc14	3037	2
329283	predicted	4.36472575969251	2.43417820586638	inhibitor	molregno	329283	Cc1nc(C(=O)Nc2cccc(c2)C(=O)O)c(CCC34CC5CC(CC(C5)C3)C4)[nH]1	2546	2
366034	predicted	3.03470231536838	5.08005480097387	enhancer	molregno	366034	COc1cc2ncnc(N3CC[C@H](C3)Oc4ccc(cc4)C(C)(C)C)c2cc1OC	2801	4
1002040	predicted	4.59130985477707	3.35755318357334	inhibitor	molregno	1002040	CCN(CCCNC(=O)COC1=CC(=O)N(CC)c2ccccc12)c3ccccc3	5019	11
1367350	predicted	3	5.09728542056286	enhancer	molregno	1367350	CC(CC(=O)N1CCC(Cc2ccccc2)CC1)CC3=Nc4ccccc4S(=O)(=O)N3	8652	7
1097795	actual	3	5.01737409606942	enhancer	molregno	1097795	COc1ccc(cc1)n2ncc3C(CC(C)(C)Cc23)NC(=O)C4=CC(=O)CC(C)(C)O4	6985	2
1006385	actual	3	5.10473535052001	enhancer	molregno	1006385	COc1cccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c1	5829	8
1233196	actual	3	5.57540779655652	enhancer	molregno	1233196	CCN(CC)C(=O)Cn1cc(c2ccccc12)S(=O)(=O)CC(=O)Nc3ccc(OC)c(OC)c3	6646	2
1242479	actual	3	5.52476288915489	enhancer	molregno	1242479	CCN(CC)C(=O)Cn1cc(c2ccccc12)S(=O)(=O)CC(=O)Nc3cc(OC)ccc3OC	6646	2
869769	actual	3	8.99995656838041	enhancer	molregno	869769	O=C(NC1CCCCC1)Nc2ccc3c(c2)nc4CN(Cc5ccccc5)CCn34	5490	16
729185	actual	3	5.2498774732166	enhancer	molregno	729185	CC(C)C[C@H](NC(=O)N1CCn2c1nc3ccccc23)C(=O)NCCc4ccccc4	6650	6
791554	actual	5.346	2.00043451177402	inhibitor	molregno	791554	CC(NC(=O)CCCCCNC(=O)N1CCn2c1nc3ccccc23)c4ccccc4	6697	5
135761	predicted	4.50874144446353	2.60286201782599	inhibitor	molregno	135761	CN(C)CCCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccccc4C(=O)c1c23	154	3
1819867	predicted	3.08074676888274	5.07973785681433	enhancer	molregno	1819867	O[C@@H]1CC[C@H](CC1)Nc2cc(cc(Nc3cc([nH]n3)C4CCC4)n2)S(=O)(=O)c5ccccc5	9850	2
332233	predicted	3.10359690532377	5.12693920006694	enhancer	molregno	332233	C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(c3ccccc3)c4c(NCC(=O)NC5CCCC5)ncnc24	2567	4
510346	predicted	3.02706350355112	6.09291232746551	enhancer	molregno	510346	NC1=Nc2[nH]c(CCCCCCc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2C(=O)N1	21	6
1967729	predicted	3.00228787452803	5.03455757541508	enhancer	molregno	1967729	Cl.NC(=N)N1CCC[C@H]1c2onc(n2)c3ccc(cc3)N4CCN(Cc5ccccc5)CC4	10860	3
1976744	predicted	3	5.44112024557781	enhancer	molregno	1976744	CN(Cc1cccc(c1)c2cnc(nc2)N3CCN(CC3)c4cccnc4C)C(=O)CN	10924	2
1976731	predicted	3.1779837453751	5.30713650777812	enhancer	molregno	1976731	CN(Cc1cccc(c1)c2cnc(nc2)N3CCN(CC3)c4ncccc4C)C(=O)CN	10924	2
219163	predicted	3.13083262299915	5.54015126154238	enhancer	molregno	219163	CN1CCC23CCCCC2C1Cc4ccc(OCc5ccccc5)cc34	242	9
1569296	predicted	3.33584004689686	5.25680570326426	enhancer	molregno	1569296	Cc1cc2c(cc1C(=C)c3ccc(cc3)C(=O)NO)C(C)(C)CCC2(C)C	9248	17
2028314	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2028314	CC(C)COc1ccc(cc1)C#Cc2ccc(CCC(C)NC(=O)C)cc2	11106	2
2028316	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2028316	CCC(C)Oc1ccc(cc1)C#Cc2ccc(CCC(C)NC(=O)C)cc2	11106	2
2023973	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2023973	CCC(CC)Oc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)C)cc2	11088	2
2023980	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2023980	CCC(CC)Oc1cccc(c1)C#Cc2ccc(CC(C)NC(=O)C)cc2	11088	2
2023856	predicted	3.18278867192686	5.10716605207423	enhancer	molregno	2023856	CCOc1ccc(cc1)C#Cc2ccc(CC(C)NC(=O)CC(C)C)cc2	11084	2
1080893	actual	5.765	2.00043451177402	inhibitor	molregno	1080893	Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)CCC(=O)O)c2)c(C)c1C	7318	1
1970301	predicted	3.22381616237	6.10623496299458	enhancer	molregno	1970301	COc1ccc(cc1OC)C2=NO[C@]3(C2)[C@@H]4CC[C@@H](C)[C@@H]5CC[C@@]6(C)OO[C@@]45[C@H](OC3=O)O6	359	2
1595151	predicted	3	5.34164802428534	enhancer	molregno	1595151	COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@H]([C@@H](O)[C@H](O)[C@@H]5O)C(=O)O)[C@@H]6Oc1c2[C@]46CCN3C	280	2
754818	actual	3	5.2498774732166	enhancer	molregno	754818	CC(C)(C)C(=O)NCCCc1nc2ccccc2n1CCCOc3ccc(Cl)cc3	5221	18
369958	predicted	4.47626022600963	3.13080131869226	inhibitor	molregno	369958	CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(c(Cl)c2)C(C)(C)C)c3nccs3)C(=O)N)C(=O)O	2823	2
1113277	predicted	3.02403300486261	5.33712337003968	enhancer	molregno	1113277	COc1ccc(cc1)N2CCN(CCCNC(=O)C3(CC3)S(=O)(=O)c4ccc(Cl)cc4)CC2	7220	6
870799	predicted	3	5.16874629859497	enhancer	molregno	870799	CCN1C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)Nc4cc(Cl)ccc4OC)cc12	5142	8
150063	predicted	3	5.01560076128211	enhancer	molregno	150063	CC1CCCC(C)N1CCCNC(=O)C(c2ccc(F)cc2)c3ccc(F)cc3	584	4
318910	predicted	4.33425	3.02709612306933	inhibitor	molregno	318910	CN(C)CCCOc1ccc(CN2CC[C@@H](C2)NC(=O)c3ccc(cc3)C(F)(F)F)cc1	2468	2
2019050	predicted	4.41275	2.95027338436255	inhibitor	molregno	2019050	CCc1nn(Cc2ccc(NC(=O)C3CCC(CC3)C(F)(F)F)cc2)c(CC)c1CC(=O)O	11042	2
2092555	predicted	3	5.14547784278441	enhancer	molregno	2092555	CC(C(=O)NCc1ccc(nc1N2CCC(C)CC2)C(F)(F)F)c3ccc(CNS(=O)(=O)C)c(F)c3	11104	2
1014090	actual	3	5.0871501757189	enhancer	molregno	1014090	CC(Oc1ccc(F)cc1)C(=O)Nc2cc(ccc2N3CCCCC3)S(=O)(=O)N4CCOCC4	5772	7
1995535	predicted	3	5.50032140270362	enhancer	molregno	1995535	Fc1cc(ccc1C[C@H](NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)C#N)n4cc(CCN5CCOCC5)nn4	10980	2
1574335	predicted	4.43453063169585	3.62738906127457	inhibitor	molregno	1574335	CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCCCCCCNc4ccc(c5nonc45)[N+](=O)[O-])ncnc23	97	4
606781	predicted	4.28067464347437	3.62738906127457	inhibitor	molregno	606781	CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(NCCCCCCNc4ccc(c5nonc45)[N+](=O)[O-])ncnc23	97	4
1542367	predicted	3.10614805086087	5.36664066025565	enhancer	molregno	1542367	C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC5CC5	242	4
106317	predicted	3.25075821053834	5.49420361683823	enhancer	molregno	106317	C(CN1CCCCC1)C#Cc2c3CCCCCCc3nc4ccccc24	1054	2
553505	predicted	3.39052024834853	5.05055668298018	enhancer	molregno	553505	Cl.CC1(C)CN=C2N(C1)c3ccccc3C2(O)CCCCOCc4ccccc4	1217	2
1164544	predicted	3.14306761908454	5.4300561147452	enhancer	molregno	1164544	CCCCNC(=O)Oc1cccc2CC3N(CCC)CCc4cccc(c34)c12	7559	5
1164545	predicted	3.14306761908454	5.4300561147452	enhancer	molregno	1164545	CCCCNC(=O)Oc1cccc2C[C@H]3N(CCC)CCc4cccc(c34)c12	7559	5
2013410	predicted	4.59275	3.35489525276938	inhibitor	molregno	2013410	COCC(=O)N[C@@H](C)c1ccc(cc1)C2CN(C2)c3ccc(OCC4CC4)cc3	11063	2
1179905	predicted	4.33896147300635	3.08130217674664	inhibitor	molregno	1179905	OC(=O)CCCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccccc3	7664	2
521108	predicted	3.17405435378643	5.31869156590174	enhancer	molregno	521108	Cc1cc(C)c(c(C)c1)S(=O)(=O)N2CCC(CC2)C(=O)NC3Cc4ccccc4C3	3573	2
837374	actual	3	5.28806501849961	enhancer	molregno	837374	COc1ccccc1CCC(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(C)cc3C	6968	7
1822747	predicted	4.42080489214713	3.80903669311659	inhibitor	molregno	1822747	CN(CC(=O)N(CC1CCCO1)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c3c(C)cc(C)cc3C	9986	2
1180048	predicted	4.36039393726402	3.91420104049421	inhibitor	molregno	1180048	CCN([C@@H]1CCN(C1)C(C)C)C(=O)c2ccc(cc2)n3c(C)nc4ccccc34	7663	2
1831549	predicted	4.29591147024002	3.38788220746493	inhibitor	molregno	1831549	CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)N[C@H](C)c3ccccc3)C(=N)N1	10007	2
1831548	predicted	4.29591147024002	3.38788220746493	inhibitor	molregno	1831548	CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)N[C@@H](C)c3ccccc3)C(=N)N1	10007	2
960600	actual	5.478	2.00043451177402	inhibitor	molregno	960600	Cc1ccc(NC2CCCN(C2)C(=O)c3ccc(C)c(c3)N4CCNC4=O)cc1C	6566	1
1112901	predicted	4.41680630810451	3.85899881301017	inhibitor	molregno	1112901	CC(C)c1ccc(NC2CCCN(C2)C(=O)c3cccc(c3)N4CCNC4=O)cc1	6566	4
195233	predicted	3.2400997580093	5.02820256469288	enhancer	molregno	195233	CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1OCCOCc3ccccc3	718	4
65483	predicted	3.10085047606569	5.1680131887064	enhancer	molregno	65483	CCCCNC(=O)Nc1c(C)cccc1OCCCn2cnc(c2)c3ccccc3	1437	2
575246	predicted	3.11880927771128	5.19643083862106	enhancer	molregno	575246	S=C(SSC(=S)N1CCN(Cc2ccccc2)CC1)N3CCN(Cc4ccccc4)CC3	4017	2
385921	predicted	3.04600133925666	5.06876197955747	enhancer	molregno	385921	C\C(=C/1\C(=O)Nc2ccc(NC(=O)N)cc12)\c3cc(CNC(=O)CCN4CCCCC4)c[nH]3	2925	3
1012225	actual	5.427	2.00043451177402	inhibitor	molregno	1012225	O=C(NCCCn1ccnc1)C(=O)NCC(N2CCN(CC2)c3ccccc3)c4occc4	4948	4
145903	predicted	3.00228787452803	5.23562180191258	enhancer	molregno	145903	CO[C@@H]([C@H](C)Cc1ccccc1)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
54176	predicted	3.23695549708373	5.07579869097424	enhancer	molregno	54176	COc1ccc(\C=C\C(=O)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc1	542	2
1758197	predicted	3.20564832197776	5.06843850180431	enhancer	molregno	1758197	COC(=O)c1ccc(OCCCCOc2ccc(C(=O)CC(C)C)c(O)c2C)cc1	9820	3
465284	predicted	3	5.24519423524821	enhancer	drug	ANOMOIAN A	Cl.CNC(Cc1cc(Br)c(OC)c(Br)c1)C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br	8599	3
465284	predicted	3	5.24519423524821	enhancer	drug	ANOMOIAN A	Cl.CNC(Cc1cc(Br)c(OC)c(Br)c1)C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br	8599	3
398189	predicted	4.33425	3.43594433686748	inhibitor	molregno	398189	CCN(CC)Cc1ccc(cc1)C(=O)N(CCc2c(Cl)cccc2Cl)C3CCNC3	3011	2
552675	predicted	3	5.41303507922238	enhancer	molregno	552675	Cl.CCC(=O)N(c1ccccc1)C2(COC)CCN(CC(Cl)c3ccccc3)CC2	158	5
975334	actual	3	5.01737409606942	enhancer	molregno	975334	CCN1CCN(CC1)S(=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCCC4	6596	13
1332155	predicted	4.3185	3.11828653394601	inhibitor	molregno	1332155	CC(C)N1Cc2c(NCC(C)c3ccc(Cl)cc3)nc(nc2C1=O)N4CCN(CC4)C(=O)C	8480	4
1995693	predicted	3	5.50029471324163	enhancer	molregno	1995693	CC1(C)CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5cccc(Cl)c5)n[nH]c4C3(C)C	11165	2
1995707	predicted	3	5.32688260549048	enhancer	molregno	1995707	CC[C@H]1CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5cccc(Cl)c5)n[nH]c4C3(C)C	11165	2
591306	predicted	4.33425	3.23148923653144	inhibitor	molregno	591306	CC(C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c2ccc(cc2)C(F)(F)F	4192	7
1016018	predicted	3.87729702570367	6.02761394643885	enhancer	molregno	1016018	CCOC(=O)C1CCN(CC1)C(C2=C(O)C=C(C)N(CCOC)C2=O)c3cccc(F)c3	6245	4
832710	actual	5.84	2.00043451177402	inhibitor	molregno	832710	CC(NC(=O)C(=O)N1CCCCC1)C(N2CCN(CC2)c3ccc(F)cc3)c4cccs4	5854	5
1995698	predicted	3.04357322877336	5.49597885515777	enhancer	molregno	1995698	C[C@H]1CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5ccc(F)c(C)c5)n[nH]c4C3(C)C	11165	2
1995708	predicted	3.04357322877336	5.32688260549048	enhancer	molregno	1995708	CC[C@H]1CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5ccccc5F)n[nH]c4C3(C)C	11165	2
1995709	predicted	3.04357322877336	5.32688260549048	enhancer	molregno	1995709	CC[C@H]1CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5ccc(F)cc5)n[nH]c4C3(C)C	11165	2
299537	predicted	3.02457597288382	5.38702370045858	enhancer	molregno	299537	C(C1CCCc2ccccc2C1)N3CCC(Cc4ccccc4)CC3	2341	4
301945	predicted	3.21495532420874	5.87267429224707	enhancer	molregno	301945	CCCCCCCN(Cc1ccc(Oc2ccccc2)cc1)Cc3c[nH]cn3	2358	3
217018	predicted	4.5159305470815	3.09019774485098	inhibitor	molregno	217018	CCc1cccc(CC)c1NC(=O)Oc2ccc3N(C)[C@H]4N(C)CC[C@@]4(C)c3c2	817	3
1078649	actual	5.397	2.00043451177402	inhibitor	molregno	1078649	COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)C(C)C)c3ccc4OCOc4c3	7308	2
2024379	predicted	3.14327794969197	5.21112259805732	enhancer	molregno	2024379	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3ccnc(OCC4CCOC4)c3)cc1	11031	2
2095155	predicted	4.62654659208165	3.60576943189325	inhibitor	molregno	2095155	CC(C)(C)C(NC(=O)C(CCCc1ccccc1)CC(=O)O)C(=O)Nc2ccncc2	44	2
256033	predicted	4.59922664308175	3.8810512410529	inhibitor	molregno	256033	CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)Nc2ccncc2	44	3
981913	actual	3	5.6886291709978	enhancer	molregno	981913	CCOc1cc(N=C(S)NCC2CCCO2)c(OCC)cc1NC(=O)c3ccccc3C	6387	13
726271	actual	3	5.23113882538659	enhancer	molregno	726271	COc1cc(OC)cc(c1)C(=O)N[C@@H](C(C)C)C(=O)Nc2ccccc2N3CCOCC3	6447	7
899321	actual	3	6.06069784035361	enhancer	molregno	899321	COc1ccc(CNC(=O)C(=O)NCCC2CCCCN2S(=O)(=O)c3ccc(C)cc3)cc1	6605	6
1012398	actual	3	6.50965047954658	enhancer	molregno	1012398	COc1ccc(NC(=O)C(CC(C)C)NS(=O)(=O)c2ccc3N(CCc3c2)C(=O)C)cc1OC	6806	3
416626	predicted	3.08807088781522	5.06025060087348	enhancer	molregno	416626	CC1(C)[C@H]2CC=C(CN3CCC(CC3)Nc4nc(cs4)c5ccccc5)[C@@H]1C2	3145	3
55090	predicted	3.10614805086087	5.34648542864505	enhancer	molregno	55090	CCC(=O)C1C2CCC(CC1c3ccc(C(C)C)c4ccccc34)N2C	7	4
55056	predicted	3.10614805086087	5.33840255972012	enhancer	molregno	55056	CCC(=O)C1C2CCC(CC1c3ccc4cc(ccc4c3)C(C)C)N2C	7	3
527901	predicted	4.40361078464317	4.33755777664134	both	molregno	527901	CN(C)CCCOc1ccc(CN2CC[C@@H](C2)NC(=O)c3ccc(Br)c(C)c3)cc1.OC(=O)C(F)(F)F	2468	3
318938	predicted	4.33425	3.47206296119676	inhibitor	molregno	318938	CN(C)CCCOc1ccc(CN2CC[C@@H](C2)NC(=O)c3ccc(Br)c(C)c3)cc1	2468	2
1685545	actual	3	5.0871501757189	enhancer	molregno	1685545	COc1cc(\C=N\NC(=O)CC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(=O)N(C)C	6192	16
319456	predicted	4.33425	2.51967617137702	inhibitor	molregno	319456	CN(C)CCCOc1ccc(CN2CC[C@@H](C2)NC(=O)c3ccc(Cl)c(C)c3)cc1	2468	2
1997539	predicted	3.18278867192686	5.38590562374917	enhancer	molregno	1997539	COCCCN(C1CCCC1)c2c(OC)nn3c(csc23)c4c(Cl)cc(COC)cc4OC	11058	2
319811	predicted	3.43304293836358	5.26404246631965	enhancer	molregno	319811	Cl.[Cl-].NCCCNC(=O)OC[n+]1ccc(N\C(=N\CCCCCCOc2ccc(Cl)cc2)\NC#N)cc1	2483	2
2077103	predicted	4.66490168224433	3.11511647824936	inhibitor	molregno	2077103	CCCCCCCNC(=O)Oc1ccc2N(C)C(N(C)Cc2c1)c3ccc(F)cc3	8754	3
905810	actual	3	6.38021124171161	enhancer	molregno	905810	COc1ccc(CN2CCN(CC2)C(C)C(=O)N(C)Cc3cccc(F)c3)cc1OC.OC(=O)C(=O)O	6370	10
884709	actual	5.927	2.00043451177402	inhibitor	molregno	884709	CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3F)CC2)cc1	2405	9
1086373	predicted	4.4635	2.88406802303928	inhibitor	molregno	1086373	CCN(CC)c1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1	2406	8
1740709	predicted	3	6.37573953133088	enhancer	molregno	1740709	CCc1cc(\C=C\c2ccccc2F)cc(CC)c1OCC(O)CNC(C)C	9694	2
1608186	predicted	4.86487208506823	2.71575485790908	inhibitor	molregno	1608186	[Br-].[Br-].C(CCCCC[n+]1cccc2ccccc12)CCCC[n+]3ccccc3	1401	3
183592	predicted	3.2800977772144	6.33415452454101	enhancer	molregno	183592	CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCC2)c3ccccc3	905	2
184471	predicted	3.32749951831731	5.92578535878859	enhancer	molregno	184471	CC(C)c1cccc(C)c1NC(=O)NCC2(CCCCC2)c3ccccc3	905	2
184502	predicted	3.2800977772144	5.07395297107347	enhancer	molregno	184502	Cc1cccc(c1NC(=O)NCC2(CCCC2)c3ccccc3)C(C)(C)C	905	2
183823	predicted	3.32749951831731	5.92578535878859	enhancer	molregno	183823	CCc1cccc(CC)c1NC(=O)NCC2(CCCCC2)c3ccccc3	905	2
184473	predicted	3.32749951831731	5.92578535878859	enhancer	molregno	184473	CCc1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccccc3	905	2
852258	actual	3	5.28806501849961	enhancer	molregno	852258	CC(O)C(=O)O.Cc1ccc(CN(CC(O)COc2cccc3[nH]cc(C)c23)C(C)(C)C)cc1	5863	15
598669	predicted	4.43083344493805	3.03465965995305	inhibitor	molregno	598669	COc1cc2CCN3C[C@@H](C(N)C[C@H]3c2cc1OC)c4cccc(c4)C(C)C	4221	2
106767	predicted	3.92274080584436	5.13825278515015	enhancer	molregno	106767	CC[C@]12CCCN(C(=O)OC(C)(C)C)c3ccccc3c4ccn(CCC1)c24	1016	2
224541	predicted	4.86111265122878	2.63897376987442	inhibitor	molregno	224541	CC(C)CN([C@@H](CCCCNC(=O)c1ccccc1)C(=O)O)S(=O)(=O)c2ccc(C)cc2	2170	2
479520	predicted	4.4418290405925	2.81037392791313	inhibitor	molregno	479520	CC(C)OC(=O)N1CCC(CC1)[C@@H](NS(=O)(=O)c2ccc(s2)c3ccc(OC(C)C)cc3)C(=O)O	3775	4
1024026	actual	3	5.95424250943933	enhancer	molregno	1024026	CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1	6180	5
916427	actual	4.713	2.00043451177402	inhibitor	molregno	916427	O=C(NCC(N1CCN(CC1)c2ccccc2)c3cccnc3)C4CCCCC4	6016	2
1822666	predicted	4.29648712126745	3.21032156043899	inhibitor	molregno	1822666	O=C(NCCCCN1CCN(CC1)c2ccccc2)[C@@H]3CCc4ccccc4N3	9945	6
1822664	predicted	4.29648712126745	3.21032156043899	inhibitor	molregno	1822664	O=C(NCCCCN1CCN(CC1)c2ccccc2)[C@H]3CCc4ccccc4N3	9945	6
934180	actual	5.937	2.00043451177402	inhibitor	molregno	934180	CC(NC(=O)C(=O)N1CCCCC1)C(N2CCN(CC2)c3ccccc3)c4cccs4	5854	6
759758	predicted	4.44203742033636	3.07892277620439	inhibitor	molregno	759758	CCCN1CCN(CCCNC(=O)c2cc3C(=O)N(CC)c4ccccc4c3s2)CC1	5019	7
1269184	predicted	4.74758366814749	2.36075629058194	inhibitor	molregno	1269184	O[C@@H](CC1CCCCC1)\C=C\[C@H]2[C@H](O)C[C@@H]3Oc4c(CCc5nnn[nH]5)cccc4[C@H]23	7979	2
106667	predicted	3	5.37035184468941	enhancer	molregno	106667	CCN(CC)CCN1c2cc(N3CCC(O)CC3)c(N)cc2C(=O)c4c(O)cc(O)cc14	1442	8
1101706	actual	3	5.05217801166507	enhancer	molregno	1101706	Cc1cc(C)c(c(C)c1)S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc3cccnc3	6605	3
584048	predicted	3	5.15806815492241	enhancer	molregno	584048	CCOC(=O)N1CCC(CC1)N2C(=O)c3ccccc3N=C2SCC(=O)N4CCCCCC4	4133	2
924605	actual	3	5.15806815492241	enhancer	molregno	924605	CCOC(=O)N1CCC(CC1)N2C(=O)c3ccccc3N=C2SCC(=O)N4CCC(C)CC4	4133	15
676971	predicted	4.31648957585532	3.85862013678459	inhibitor	molregno	676971	Cl.Oc1nc2cc3cc(OCCCNC(=O)N4CCN(CC5CCCC5)CC4)ccc3[nH]c2n1	82	2
862324	predicted	3	5.00746235528899	enhancer	molregno	862324	CC(=O)O[C@@]1(CC[C@@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C)C(=O)C	2434	7
1037428	actual	3	5.32735893438633	enhancer	molregno	1037428	CC(=O)O[C@@]1(CCC2C3C=C(C)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(=O)C	2434	7
1212947	predicted	3	5.32735893438633	enhancer	molregno	1212947	CC(=O)O[C@]1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C)C(=O)C	2434	3
924865	actual	3	5.52476288915489	enhancer	molregno	924865	Cl.CCc1ccc(OCCOCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1	4940	14
1820759	predicted	4.47068540705996	2.40961245183573	inhibitor	molregno	1820759	CN1CCN(CC1)c2ccc(cc2)c3nc(Cl)c4CCN(CCCN5CCCC5)c4n3	9962	2
2010114	predicted	3.03367464347437	5.49301061334013	enhancer	molregno	2010114	CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ccc(CN4CCN(C)CC4)c(F)c3)n2	11113	2
164341	predicted	4.8350015840907	3.589974263783	inhibitor	molregno	164341	CC(C)N1CCC(CNC[C@H](O)COc2cccc3[nH]c4ccccc4c23)CC1	2035	2
1037354	actual	3	5.95424250943933	enhancer	molregno	1037354	CN(c1ccc(C)cc1)S(=O)(=O)c2cccc(c2)C(=O)NC3CC(C)(C)NC(C)(C)C3	6971	5
1962342	predicted	4.30825	2.7204622301027	inhibitor	molregno	1962342	CC(C)N1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2	6170	2
905594	actual	3	5.06963592814139	enhancer	molregno	905594	CCC(C)[C@H](NC(=O)C1CN(C(=O)C1)c2ccc3OCOc3c2)C(=O)NC4CCCCC4	4881	7
2000024	predicted	3.06913602964428	5.01523633901832	enhancer	molregno	2000024	C[C@H](NC(=O)C)c1ccc(O[C@@H]2CCN(C2)c3ccnc(n3)N(C)C4CCOCC4)cc1	11031	2
1406208	predicted	3.15817273665152	5.20281140147726	enhancer	molregno	1406208	O=C(NC1=NC(=O)N(CCCN2CCC(CC2)N3CCOCC3)C=C1)OCc4ccccc4	8724	2
250774	predicted	3.1101570205166	5.3449104106851	enhancer	molregno	250774	CC\C(=C/c1ccc(O[C@@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@@H]2O)c(O)c1)\C(=O)N[C@@H]3[C@H](O)[C@@H](O)[C@H]4OCO[C@H]4[C@@H]3O	720	2
2085611	predicted	5.088	2.7329997351711	inhibitor	molregno	2085611	CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)\C=C/C(=O)O)CCC[C@]23C)c1	8662	4
162298	predicted	4.41643181179205	3.24863662176518	inhibitor	molregno	162298	C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC3=C(O)C(=C\C(=N/[C@@H](CO)C(=O)O)\C3=O)O	1261	2
339560	predicted	3.19555573813659	5.20330943594726	enhancer	molregno	339560	FC1(F)CCN(Cc2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)CC1	2612	3
359405	predicted	3.12484941235771	5.81415741271884	enhancer	molregno	359405	C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC2CCCCC2)C(=O)N3CCOCC3	2760	3
436462	predicted	3.607	5.09125019691297	enhancer	molregno	436462	C(Cc1ccc(cc1)C2=CCC3CN(CC23)C4CCCC4)N5CCCC5	3206	2
436329	predicted	3.607	5.09125019691297	enhancer	molregno	436329	C(Cc1ccc(cc1)C2=CC[C@H]3CN(C[C@@H]23)C4CCCC4)N5CCCC5	3206	2
759473	actual	5.738	2.00043451177402	inhibitor	molregno	759473	COc1cc(O)c(C(CCN2CCCCC2)c3ccc(cc3)N(C)C)c(OC)c1	5580	10
329538	predicted	3.39730539471127	5.23617224128162	enhancer	molregno	329538	[Br-].[Br-].C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4	2052	11
683520	predicted	3.47138902327787	5.21998408165299	enhancer	drug	HEMICHOLINIUM DIBROMIDE	[Br-].[Br-].C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO4	2052	2
974819	predicted	3.80796809569627	5.06921008950972	enhancer	molregno	974819	C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@]4(O)C[N+](C)(C)CCO4	2052	4
900939	predicted	3.7190358099469	5.28538242956638	enhancer	molregno	900939	C[N+]1(C)CCO[C@@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@]4(O)C[N+](C)(C)CCO4	2052	2
134794	predicted	4.43571017494828	3.67111804769032	inhibitor	molregno	134794	COc1ccc(cc1OC)C2=NN(CCCCCCCC(=O)O)C(=O)C3CCCCC23	1882	6
902641	actual	3	5.0871501757189	enhancer	molregno	902641	COc1ccc(COCC(O)CN2CCN(CC2)S(=O)(=O)c3ccc(cc3)C(C)C)cc1	7028	13
1233599	predicted	3	6.26917746893026	enhancer	molregno	1233599	CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2cc(C)cc(C)c2)C3=C1CCC3	6542	2
1107175	actual	3	8.99995656838041	enhancer	molregno	1107175	CCN(CC)CCN1C(=O)N=C(SCC(=O)Nc2ccc(cc2)C(C)C)C3=C1CCC3	6632	6
178866	predicted	4.93700066962833	3.22749100851322	inhibitor	molregno	178866	Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc2ccccc2	1961	3
983855	actual	3	8.99995656838041	enhancer	molregno	983855	CCN(CC)CCCN1C(=O)N=C(SCC(=O)Nc2cc(OC)cc(OC)c2)C3=C1CCC3	6542	5
1275800	predicted	3	4.98067492414233	enhancer	molregno	1275800	CCNC(=O)c1noc(c1NC(=O)[C@@H]2CC[C@@H](CNC)CC2)c3cc(C(C)C)c(O)cc3O.OC(=O)C(F)(F)F	8017	3
1821211	predicted	3	5.08233872050904	enhancer	molregno	1821211	CN1CCN(CC1)c2cccc(c2)c3ncc4CCN(CCCN5CCOCC5)c4n3	9962	2
2010143	predicted	3.18741586107737	5.0672713751769	enhancer	molregno	2010143	CC(C)[C@H]1COC(=O)N1c2ccnc(N[C@@H](C)c3ccc(CN4CCN(C)CC4)cc3)n2	11113	2
728736	actual	3	5.26884531229258	enhancer	molregno	728736	CCC(C)(C)n1nnnc1CN(Cc2cc3cc(OC)c(OC)cc3nc2O)C4CCCC4	5258	16
771986	actual	3	5.17609125905568	enhancer	molregno	771986	CCN(CC)CCNc1ncnc2c1sc3nc(N4CCOCC4)c5CSC(C)(C)Cc5c23	5007	8
497905	predicted	3.024871250542	5.11763629478786	enhancer	molregno	497905	CC(C)c1cc(cc(C(C)C)c1O)c2cc(C(C)C)c(O)c(c2)C(C)C	3574	3
1571845	predicted	4.58882296133891	2.7407938655161	inhibitor	molregno	1571845	CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2C[C@@H]1[C@H]([C@@H]3C(=O)O)C(=O)O	326	2
1018876	actual	3	5.05217801166507	enhancer	molregno	1018876	CC(C)OCCCNC(=O)C1=CN(C)c2ccc(cc2C1=O)S(=O)(=O)N(C)C3CCCCC3	6240	4
2040706	predicted	3.09897334135642	5.03771366188185	enhancer	molregno	2040706	CC(C)Oc1cc(cnc1N)c2cc(C3CCN(CC3)C4COC4)n(n2)C5CCCC5	11291	2
146738	predicted	3.0805977606136	5.03981469128775	enhancer	molregno	146738	COc1ccccc1N2CCN(CCCNc3ncccc3C(=O)NC(C)(C)C)CC2	2131	4
1962480	predicted	3.03498008707426	5.32876623912124	enhancer	molregno	1962480	CCCCC(=O)C1=C(N)C(=O)N(CCCN2CCN(CC2)c3ccc(C)cc3)N=C1C	4004	2
428138	predicted	3.13163903998606	5.04391777314457	enhancer	molregno	428138	CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NC1=O	461	3
428137	predicted	3.13163903998606	5.04391777314457	enhancer	molregno	428137	CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC1=O	461	3
345783	predicted	4.33425	3.38408031730146	inhibitor	molregno	345783	CCCN(C\C=C\C(=C\C(=O)O)\C)c1ccc2c(c1)C(C)(C)CCC2(C)C	2657	4
345775	predicted	4.33425	3.17212731946083	inhibitor	molregno	345775	CCN(C\C=C\C(=C\C(=O)O)\C)c1cc2c(cc1C)C(C)(C)CCC2(C)C	2657	4
184715	predicted	3.01472518258707	5.08773104784036	enhancer	molregno	184715	CC1(C)O[C@H]2OC(COCC(O)CN3CCN(CC3)c4cccc(Cl)n4)[C@@H]5OC(C)(C)O[C@@H]5[C@H]2O1	802	3
736865	actual	3	5.05217801166507	enhancer	molregno	736865	COCC(=O)N1CCC(CC1)Oc2ccc(cc2)C(=O)N(C)CCCC3CCCC3	5860	4
1547269	predicted	3.30086619449226	5.36569379836607	enhancer	molregno	1547269	CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=O)C[C@H](NC1=O)C(=O)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2	140	5
1791640	predicted	3.06166808333535	5.13241330604566	enhancer	molregno	1791640	NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)NC(CC#C)C(=O)N	2578	3
54745	predicted	3.01122488115812	5.0265430378336	enhancer	molregno	54745	CCCCCCCC\C=C/CCCCCCC\C(=N\O)\c1oc2cccnc2n1	1951	2
1343059	predicted	4.3475	2.42268088708835	inhibitor	molregno	1343059	CC(=O)N[C@@H](CC=C)[C@H](O)CN[C@H]1CC2(CCC2)Oc3ncc(CC(C)(C)C)cc13	8523	3
649169	predicted	3.04664011609901	5.13035012475841	enhancer	molregno	649169	CC1=CC[C@H](CC1)[C@@](C)(O)CCCC(C)(C)NC(=S)N\N=C/c2ccc(C)cc2	4427	7
580105	predicted	5.0215	2.86403795917919	inhibitor	molregno	580105	[O-][S+]1CCCNCCN(Cc2ccc(CNCc3ccccn3)cc2)CCNCCC1	4039	2
703394	predicted	3.13163903998606	4.99086832767098	enhancer	molregno	703394	NC(=O)CN1CC(Cc2ccccc2)NC(=O)CCCCCC(=O)NC(CCCNC(=N)N)C1=O	1529	3
797201	actual	3	5.21260809288144	enhancer	molregno	797201	CN1CCN(CCCN=C(S)Nc2ccc3nc(cc(C)c3c2)N4CCN(C)CC4)CC1	5361	8
265155	predicted	3.19999224670619	4.9945660215002	enhancer	molregno	265155	CC\C=C\C\C=C/C\C=C/C\C=C/C\C=C/C\C=C\CCC(=O)NCCO	1017	2
345704	predicted	4.33425	3.27613593955624	inhibitor	molregno	345704	CCCN(C\C=C\C(=C\C(=O)O)\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C	2660	4
1058230	predicted	3.17513429066355	5.13038615178862	enhancer	molregno	1058230	CCCCCCCCc1nc2ccccc2nc1CCCCCCCC(=O)ONN	7097	2
930908	actual	3	5.60205999132796	enhancer	molregno	930908	CN(CCc1ccccn1)C(=O)CCC2CCCN(C2)C(=O)CN3CCCCCC3	6486	4
1863	predicted	3.2018311398295	5.08320373171251	enhancer	molregno	1863	CSCC[C@H](NC(=O)NC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	172	2
506889	predicted	3.04993976494308	5.07876460990007	enhancer	molregno	506889	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCCCC4)nc(NC5CCCCCC5)nc23	67	3
560112	predicted	3	5.05067633732912	enhancer	molregno	560112	CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N2CCC[C@H]2C(=O)NCCCNC(=N)N	461	2
1103787	actual	3	5.03476210625921	enhancer	molregno	1103787	CCCCN(C)CCN=C(S)Nc1ccc2nc(cc(C)c2c1)N3CCN(CC)CC3	5361	12
1791637	predicted	3.19684797677964	5.13241330604566	enhancer	molregno	1791637	NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N2CCC[C@H]2C(=O)N	1735	2
204748	predicted	3.00228787452803	5.37539931873995	enhancer	molregno	204748	CC(N1[C@H](CN2[C@@H](C)CN=C12)C3CCCCC3)C45CC6CC(CC(C6)C4)C5	1957	2
644041	predicted	3.00228787452803	5.03876779446265	enhancer	molregno	644041	C[C@H]1CN=C2N(CCC34CC5CC(CC(C5)C3)C4)[C@H](CN12)C6CCCCC6	1957	2
1086993	actual	3	5.32735893438633	enhancer	molregno	1086993	CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC3CCC(CC3)C(C)(C)C	7252	9
521070	predicted	3.31257092841795	5.94208102940492	enhancer	molregno	521070	CN(C)c1ccc(CN2CCC(CC2)N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)cc1	3569	2
580093	predicted	4.30575	3.47975100291332	inhibitor	molregno	580093	Cc1cnc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cn1	187	2
467875	predicted	3.11258201953293	5.29519292557356	enhancer	molregno	467875	CCCCCCCCNC(=O)CS(=O)(=O)[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C	3606	2
31683	predicted	4.46922703280369	2.81168995762708	inhibitor	molregno	31683	OC(=O)CN1CCC2(CCC(CC2)C(=O)N3CCC(CC3)C4CCCCC4)CC1	951	4
342500	predicted	3.02180301246103	5.37274228610057	enhancer	molregno	342500	CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)N	507	2
561040	predicted	3.38026638113326	5.2354031506367	enhancer	molregno	561040	CCCCCCCCCC(=O)N[C@@H](C(C)C)C(=O)NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O	271	3
1574773	predicted	4.51641438588254	4.05693066173559	inhibitor	molregno	1574773	CCCCCCCCCCCCc1cn(CC2=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2N)nn1	528	3
1791651	predicted	3	5.13241330604566	enhancer	molregno	1791651	CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N	2578	3
1791627	predicted	3	5.13241330604566	enhancer	molregno	1791627	CCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)N	2578	2
1627648	predicted	4.38574429630902	3.00436480540245	inhibitor	molregno	1627648	C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2142	2
527537	predicted	3.15805369031644	5.31813342681889	enhancer	molregno	527537	CCCCCCN1CCC(CC1)NCc2ccc(OCCN3CCCC3)cc2.OC(=O)C(F)(F)F	3961	3
306169	predicted	4.82979429152938	3.97219202625668	inhibitor	molregno	306169	CC(C)CN([C@@H](CCCCNC(=O)N(C(C)C)C(C)C)C(=O)O)S(=O)(=O)c1ccc(C)cc1	2170	2
43967	predicted	4.50303162053404	2.56181604532267	inhibitor	molregno	43967	CCCCCCCCCCCCCCCCN(C)c1ccc(cc1)C(=O)O	620	2
440151	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	440151	CCCCCCCN1C[C@@H]2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2	139	4
296174	predicted	4.88234959999419	3.54592096891763	inhibitor	molregno	296174	Cc1ccc(cc1)S(=O)(=O)[O-].Cc2ccc(cc2)S(=O)(=O)[O-].C[N+](C)(CCCCCCCCCCCC[N+](C)(C)CCC#C)CCC#C	1185	2
1569602	predicted	3	5.1991468112395	enhancer	molregno	1569602	CC(C)OP(=O)(OC(C)C)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C2CCCCC2	9270	3
247016	predicted	4.88234959999419	3.71764592304807	inhibitor	molregno	247016	[Br-].[Br-].C[N+]1(CCCCCCCCCCCCCC[N+]2(C)CCCC2)CCCC1	1189	2
246751	predicted	4.88234959999419	3.276682450084	inhibitor	molregno	246751	[Br-].[Br-].CC[N+](CC)(CC)CCCCCCCCCCCC[N+](CC)(CC)CC	1189	4
302557	predicted	3.04360602492206	5.28170992348977	enhancer	molregno	302557	Fc1ccc(COc2nc(c3ccccc3Cl)c(cc2C#N)c4ccc(Cl)cc4)cc1F	2365	2
302525	predicted	3.04360602492206	6.2212266545494	enhancer	molregno	302525	Fc1ccc(COc2nc(c3ccc(Cl)cc3)c(cc2C#N)c4ccc(Cl)cc4)cc1F	2365	2
47753	predicted	4.48717488939837	2.44736716168225	inhibitor	molregno	47753	OC1=C(C2C3=C(Oc4ccccc24)c5ccccc5OC3=O)C(=O)Oc6ccccc16	221	2
1148561	predicted	3.05044807992103	5.02191243362026	enhancer	molregno	1148561	FC(F)(F)c1nn(c2ccccc2)c(c1\C=C\C(=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4	7490	3
2091866	predicted	4.44835622803514	2.23108991495643	inhibitor	molregno	2091866	OC(=O)c1cccc(c1)N2C(=Nc3cc(ccc3C2=O)C(=O)O)\C=C\c4ccc(cc4)C#N	4108	7
56921	predicted	4.38779401723441	3.06825609685243	inhibitor	molregno	56921	OC(=O)[C@]1(O)C[C@@H]2O[C@H]1n3c4ccccc4c5c6C(=O)NC(=O)c6c7c8ccccc8n2c7c35	1989	9
1501446	predicted	4.44134764571099	3.05093958884545	inhibitor	molregno	1501446	Fc1ccc(cc1)c2cc3Nc4ccccc4NC(=O)c3c(c2)c5ccc(F)cc5	9044	2
1843555	predicted	4.41360558333535	3.0220182047949	inhibitor	molregno	1843555	O=C1NC2(C(=O)N1S(=O)(=O)c3ccc4ccccc4c3)c5ccccc5c6ccccc26	10075	3
132309	predicted	4.41275	2.2595181102408	inhibitor	molregno	132309	OC1=C(C(C2=C(O)Oc3ccccc3C2=O)c4ccccc4)C(=O)c5ccccc5O1	243	3
420479	predicted	4.4676582768705	2.82646851515944	inhibitor	molregno	420479	OC(=O)c1cc2oc3c(Oc4ccc(cc4O)c5ccc(O)c(O)c5)cc(O)cc3c2cc1O	3051	2
894585	predicted	3.05622311903271	5.09920821528993	enhancer	molregno	894585	Brc1ccc(cc1)N2C(=O)[C@@H]3[C@@H](C4N(C=Cc5ccccc45)[C@@H]3C(=O)c6occc6)C2=O	3433	22
1606490	predicted	5.24819700772056	3.55951078844823	inhibitor	molregno	1606490	Cc1cc2c(C3=CC=CNC3=O)c(C(=O)O)n(Cc4cnc5ccccc5c4Cl)c2cc1F	8476	2
1280965	predicted	3.05816380844468	5.14587847767325	enhancer	molregno	1280965	Oc1cccc2[nH]c(nc12)c3ccc(cc3)c4ccc(cc4)c5cccc(Cl)c5	8014	10
1477765	predicted	3.04828375621129	5.09225506758493	enhancer	molregno	1477765	Cc1ccc(cc1)c2oc(nn2)N3C(=Nc4ccccc4C3=O)\C=C\c5ccc(Cl)cc5	8937	2
1477761	predicted	3.06640321533352	5.22686126098121	enhancer	molregno	1477761	Cc1ccc(\C=C\C2=Nc3ccccc3C(=O)N2c4oc(nn4)c5ccc(Cl)cc5)cc1	8937	2
1761402	predicted	4.86757402543044	3.19977706719727	inhibitor	molregno	1761402	Cc1ccc2nc(C(=O)Nc3c(F)cc(cc3F)c4cccc(F)c4)c(C)c(C(=O)O)c2c1	3202	3
189525	predicted	4.40687298229013	2.66132852884766	inhibitor	molregno	189525	OC(=O)c1ccc2OCc3ccccc3\C(=C/Cn4cnc5ccc(cc45)C(F)(F)F)\c2c1	2267	2
190132	predicted	4.40687298229013	2.66132852884766	inhibitor	molregno	190132	OC(=O)c1ccc2OCc3ccccc3\C(=C/Cn4cnc5cc(ccc45)C(F)(F)F)\c2c1	2267	2
371751	predicted	4.62645478608462	2.11609949686532	inhibitor	molregno	371751	OC(=O)c1oc(cc1)c2ccc(cc2)C(=O)Nc3ccc(cc3)C(=O)c4ccccc4	2839	2
227106	predicted	3.03414586527196	5.28812903650313	enhancer	molregno	227106	Cn1cnnc1C(O)(c2ccc(Cl)cc2)c3ccc4nc(O)cc(c5cccc(Cl)c5)c4c3	229	3
1177384	predicted	3	5.4846099038974	enhancer	molregno	1177384	Cc1ccc(cc1)c2c(cnc3cc(nn23)c4ccc(Cl)cc4)S(=O)(=O)c5ccccc5	7638	2
1564420	predicted	4.401	2.24003737944848	inhibitor	molregno	1564420	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4ccc(Cl)cc4)c3)\C2=O	7080	3
1564430	predicted	4.40274900435371	2.12211760595162	inhibitor	molregno	1564430	OC(=O)[C@@H](Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4ccc(Cl)cc4)c3)\C2=O	7080	3
1564417	predicted	4.40274900435371	2.14195384203975	inhibitor	molregno	1564417	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4cccc(Cl)c4)c3)\C2=O	7080	5
1564429	predicted	4.401	2.03352704806773	inhibitor	molregno	1564429	OC(=O)[C@@H](Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4cccc(Cl)c4)c3)\C2=O	7080	3
1784380	predicted	4.35784881536166	2.56994356131119	inhibitor	molregno	1784380	NC(=O)c1c(N)n(c2ccc(NC(=S)Nc3cccc(c3)C(F)(F)F)cc2)c4nc5ccccc5nc14	9885	7
386475	predicted	3.0416164707859	5.82963808453513	enhancer	molregno	386475	Fc1ccccc1c2nc3ccn(Cc4ccc(cc4)c5ccccc5)cc3n2	2784	4
2040972	predicted	4.42220961034198	2.32777686382339	inhibitor	molregno	2040972	OC(=O)c1ccc2nc(c3ccc4[nH]ncc4c3)c(nc2c1)N5CCCc6cc(F)ccc56	11308	2
1564421	predicted	4.401	2.07213500707707	inhibitor	molregno	1564421	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4ccc(F)cc4)c3)\C2=O	7080	3
1564431	predicted	4.40255467053663	2.16260084446015	inhibitor	molregno	1564431	OC(=O)[C@@H](Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4ccc(F)cc4)c3)\C2=O	7080	5
1564418	predicted	4.61575	2.5061387917014	inhibitor	molregno	1564418	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4cccc(F)c4)c3)\C2=O	7080	3
613856	predicted	3	5.23868725627111	enhancer	molregno	613856	Cn1cc(C2=C(C(=O)NC2=O)c3ccc(cc3)c4ccccc4)c5ccccc15	2248	2
728259	actual	3	5.05217801166507	enhancer	molregno	728259	O=C(NN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O)c6ccccc6	7001	2
1034108	actual	3	8.99995656838041	enhancer	molregno	1034108	COc1cccc(c1)N2C(=O)NC(=O)\C(=C\c3ccc4c(Cc5ccccc45)c3)\C2=O	4640	23
2052797	predicted	3.0425780694011	5.21618321222034	enhancer	molregno	2052797	Oc1cccc(O)c1C(=O)NC(=O)NC2c3ccccc3c4cc5ccccc5cc24	11367	4
243704	predicted	3.26496430222348	5.01635510722166	enhancer	molregno	243704	O=C1NC(=O)c2c1c3c4ccccc4n5[C@@H]6CCC[C@@H](N6)n7c8ccccc8c2c7c35	798	12
335141	predicted	3.24040845155395	5.49815673898259	enhancer	molregno	335141	O=C(Nc1ccc(cc1)c2nc3cc[nH]cc3n2)Nc4ccc(cc4)c5nc6cc[nH]cc6n5	2584	2
335074	predicted	3.32389262575151	5.55247989578304	enhancer	molregno	335074	O=C(Nc1ccc(cc1)c2nc3ccc[nH]c3n2)Nc4ccc(cc4)c5nc6ccc[nH]c6n5	2584	2
701106	predicted	3	5.08423277663399	enhancer	molregno	701106	Cc1ccc(CS\C(=C\c2c[nH]c3ccc(Br)cc23)\C(=O)c4ccc(Cl)cc4)cc1	4538	3
1356231	predicted	3.10783440379092	5.31084578347033	enhancer	molregno	1356231	CC1=Nc2nc3ccc(Cl)cc3cc2C(=O)N1c4c(C)noc4\C=C\c5ccc(C)cc5	2372	10
294539	predicted	4.29415906174536	2.52341695941276	inhibitor	molregno	294539	COc1ccc(cc1)C(=O)\C(=C(/C(=O)O)\c2ccc3OCOc3c2)\Cc4ccc(Cl)cc4	1763	2
363877	predicted	3.15056431739815	5.28825031084015	enhancer	molregno	363877	C(c1ccc(cc1)c2ccccc2)n3ccc4nc(nc4c3)c5ccccc5	2784	3
1735996	predicted	4.32716808333535	3.67544827468792	inhibitor	molregno	1735996	CN1c2c(C)n(nc2c3ccccc3S1(=O)=O)c4ccc(cc4)c5nc6cc(ccc6[nH]5)C(=O)O	9623	2
1603306	predicted	3.03803540934504	5.09705706247694	enhancer	molregno	1603306	O=C(CN1C(=O)CC(C2c3ccccc3c4ccccc24)C1=O)c5ccccc5	9395	3
1378416	predicted	5.633875	2.37291326394387	inhibitor	drug	FENDOSAL	OC(=O)c1cc(ccc1O)n2c3CCc4ccccc4c3cc2c5ccccc5	9678	2
217255	predicted	6.31425	2.18667388785894	inhibitor	molregno	217255	OC(=O)c1ccccc1NC(=O)c2ccc(COc3ccc4ccccc4c3)cc2	1879	3
1448154	predicted	4.528	2.59952556231266	inhibitor	molregno	1448154	OC(=O)CN1C(=S)S\C(=C/c2ccc(cc2)c3ccc(OCc4ccccc4)cc3)\C1=O	2396	2
1055736	predicted	4.31325	2.32777686382339	inhibitor	molregno	1055736	OC(=O)C(Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4ccccc4)c3)\C2=O	7080	2
1564363	predicted	4.3179140116099	2.30924564597002	inhibitor	molregno	1564363	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4ccccc4)c3)\C2=O	7080	4
1564428	predicted	4.31325	2.28101367067348	inhibitor	molregno	1564428	OC(=O)[C@@H](Cc1ccccc1)N2C(=S)S\C(=C/c3cccc(Oc4ccccc4)c3)\C2=O	7080	3
1564364	predicted	4.31325	2.06189207917663	inhibitor	molregno	1564364	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C/c3ccc(Oc4ccccc4)cc3)\C2=O	7080	3
2053189	predicted	4.30490327745001	3.32033039944933	inhibitor	molregno	2053189	CC(=O)Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(NC(=O)OCc4ccccc4)cc3	11369	2
684718	predicted	3.013800401777	5.09708971237787	enhancer	molregno	684718	Fc1ccc(cc1Cl)N2C(c3ccccn3)C4(CCN(CC4)c5nc6ccc(Cl)cc6[nH]5)C2=O	4461	4
2048284	predicted	4.48168369300393	3.92193825344848	inhibitor	molregno	2048284	CN(C)C(=O)c1ccc(cc1)N(Cc2csc3ccc(Cl)cc23)C(=O)c4cc(Cl)c(O)cc4O	11335	2
1088294	predicted	5.164	2.00043451177402	inhibitor	molregno	1088294	Cc1ccc(cc1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2c3ccc(Cl)cc3)C(=O)O)c4ccc(Cl)c(Cl)c4	4654	15
1490786	predicted	3	5.00444931360663	enhancer	molregno	1490786	CC(C(=O)NN1C(SCC1=O)c2ccc(cc2)C(F)(F)F)c3ccc(c(F)c3)c4ccccc4	8997	60
5332	predicted	3.34906033474693	5.3593543255023	enhancer	molregno	5332	O=C(NCC=C(c1ccccc1)c2ccccc2)c3cnc4ccccc4c3	1135	2
5472	predicted	3.50266149275857	5.3593543255023	enhancer	molregno	5472	O=C(NCC=C(c1ccccc1)c2ccccc2)c3ccnc4ccccc34	1135	2
2053213	predicted	4.68874316643913	2.85352639316846	inhibitor	molregno	2053213	Cc1cc(cc(C)c1NC(=O)c2cc(nc3ccccc23)c4ccccc4)C(=O)O	3202	2
2053212	predicted	5.32383201953293	2.50134201636073	inhibitor	molregno	2053212	Cc1cccc(C)c1NC(=O)c2cc(nc3ccccc23)c4ccc(cc4)C(=O)O	3202	2
1672449	predicted	4.32384270725055	2.46488182335119	inhibitor	molregno	1672449	Cc1ccc(cc1C)c2cc(C(=O)Nc3ccc(cc3)C(=O)O)c4ccccc4n2	8036	2
1335565	predicted	4.522	2.47074154381249	inhibitor	molregno	1335565	OC(=O)c1cc(n[nH]1)c2ccc(CC(C(=O)c3ccccc3)c4ccccc4)cc2	8484	2
306444	predicted	4.40809797677964	2.78912818825704	inhibitor	molregno	306444	OC(=O)CN1C(=S)S\C(=C/c2ccc(OCc3ccccc3)c(OCc4cccnc4)c2)\C1=O	2396	2
147706	predicted	3	5.48016296836506	enhancer	molregno	147706	[Cl-].C1C2c3ccccc3C(c4cccc[n+]24)C1(c5ccccn5)c6ccccn6	582	8
783392	actual	3	4.98262590393058	enhancer	molregno	783392	[Cl-].CSc1ccc(cc1)c2sc(Nc3cccc4ccccc34)n[n+]2c5ccccc5	2854	14
1409884	predicted	4.40923507622835	3.73229262312392	inhibitor	molregno	1409884	CN1N(c2ccc3ccccc3c2)c4ccc(NC(=O)Cc5cccnc5)cc4C1=O	8680	5
435733	predicted	4.34169903902845	3.76146897696151	inhibitor	molregno	435733	Cc1cccc(n1)c2sc(NCc3cccc(c3)C(=O)N)nc2c4ccc5nccnc5c4	3217	2
676300	predicted	4.8275	4.23679446326525	inhibitor	molregno	676300	[Cl-].COC(=O)C12CC(C(c3ccccc13)c4cccc[n+]24)(c5cocc5)c6cocc6	2019	8
554583	predicted	4.35727053281274	2.40961245183573	inhibitor	molregno	554583	OC(=O)[C@@H]1CC[C@@H](CC1)Nc2ccc3C(=O)N(C(=O)c4cccc2c34)c5cccc(Br)c5	3817	3
1781010	predicted	3.0833465149265	5.07721618119376	enhancer	molregno	1781010	CCOC(=O)C1(C)CN(c2ccccc2NC(=O)Nc3nc4ccc(Cl)nc4s3)c5c(O)ccc(Cl)c15	9920	4
904513	predicted	3	5.19860964892819	enhancer	molregno	904513	Cc1ccc(cc1C)N2C(=O)N(CC(=O)c3ccc(Cl)cc3)c4sc5CCCc5c4C2=O	6977	4
1969613	predicted	5.01214954678868	2.20285379258832	inhibitor	molregno	1969613	OC(=O)[C@H](Cc1ccccc1)N2C(=O)N[C@@H](Cc3ccc(cc3)c4ccc(Cl)cc4)C2=O	1438	2
2084660	predicted	3.09948500216801	5.13468128454242	enhancer	molregno	2084660	CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)c3C(=O)N(Cc4cncc(c4)C#N)C(=O)c23	11533	2
1439590	predicted	3.36668987985829	5.42107391492223	enhancer	molregno	1439590	CCCn1c(cc(c2ccc(O)cc2)c1c3ccc(O)cc3F)c4ccc(O)cc4F	8836	4
1973509	predicted	4.71640845155395	2.76563754098772	inhibitor	molregno	1973509	Cn1c2CC3CCC(N3)c2c4ccc(cc14)N5C=CC(=CC5=O)c6ccc(nc6)C(F)(F)F	10891	2
2027230	predicted	4.71640845155395	2.76563754098772	inhibitor	molregno	2027230	Cn1c2CC3CCC(N3)c2c4ccc(cc14)N5C=CC(=CC5=O)c6ccc(cn6)C(F)(F)F	10891	2
1415492	predicted	4.37972846901999	3.32106249027032	inhibitor	molregno	1415492	CN(C)C(=O)c1cccc(c1)c2cc(NC(=O)C)c3ncc(c4cccc(c4)C(F)(F)F)n3c2	7878	4
560732	predicted	4.33425	2.49603587002894	inhibitor	molregno	560732	CN(Cc1cn2cc(NC(=O)c3ccc(cc3)c4ccc(cc4)C(F)(F)F)ccc2n1)C(=O)C	3879	2
601850	predicted	3.1787006550203	5.13479815673127	enhancer	molregno	601850	CN(Cc1ccccc1)C(=O)c2nc3ccccc3c(c2CI)c4ccccc4	1745	2
96446	predicted	3.4175625	5.23659083967814	enhancer	molregno	96446	CN(C(=O)C)c1ccc2[nH]c(cc2c1)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c6ccccc56	745	2
581456	predicted	3	5.03788356634113	enhancer	molregno	581456	[O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(cc3)c4ccccc4Oc5ccccc5	4040	2
453861	predicted	3.22548963010057	5.03255285757402	enhancer	molregno	453861	CNC(=N)SCCCN1C(=O)C2=C(C1=O)n3c(cc4ccccc34)c5cccc6ccn2c56	3737	9
1408719	predicted	3	5.00427679072293	enhancer	molregno	1408719	Cc1ccccc1CN2C(c3ccccc3C2=O)c4nnnn4c5ccc6OCCOc6c5	8684	5
874780	predicted	4.43797871199437	3.41884160180296	inhibitor	molregno	874780	Cc1ccc(cc1)C(=O)Nn2c(N)c(c3nc4ccccc4nc23)S(=O)(=O)c5ccc(C)cc5	5368	14
1784827	predicted	4.37253280781317	2.00043451177402	inhibitor	molregno	1784827	Cc1ccc(cc1)c2c(cc(c3ccccc3)n2CC(=O)O)c4ccccc4	9903	3
86548	predicted	4.35760335166483	3.12534335024383	inhibitor	molregno	86548	OC(=O)c1ccc(CNc2ccc3c(COc4ccccc4)cccc3c2)cc1	1036	2
573152	predicted	4.31325	2.5100770553766	inhibitor	molregno	573152	CCc1ccc(cc1C(=O)O)c2oc(\C=C\3/SC(=S)N(CCc4ccccc4)C3=O)cc2	3304	3
2019036	predicted	5.203	2.82646851515944	inhibitor	molregno	2019036	Cc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3Br)cc2)c(C)c1CC(=O)O	11040	2
991856	actual	3	5	enhancer	molregno	991856	Brc1ccc(NC(=O)CNC(=O)CNC(=O)OCc2ccccc2)c(c1)C(=O)c3ccccc3	6241	6
1067495	predicted	3.11251837901751	5.04104557126113	enhancer	molregno	1067495	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(F)cc6F	7142	3
716797	predicted	4.38375	3.02323847138262	inhibitor	molregno	716797	Cn1c2CCNCc2c3ccc(cc13)N4C=CC(=CC4=O)OCc5ccc(cc5)C(F)(F)F	4626	2
1083758	predicted	3.10620209380255	5.15350719179495	enhancer	molregno	1083758	Cc1ccc(C)c(NC(=O)CSC2=Nc3ccccc3N=C(C2)c4ccc(F)cc4)c1	7402	2
493456	predicted	4.5390594734352	2.00043451177402	inhibitor	molregno	493456	CCCCc1ccc(cc1)c2ccc3cc([nH]c3c2F)c4ccc(cc4)C(=O)O	3395	2
1608714	predicted	3	5.07525487319685	enhancer	molregno	1608714	COc1ccc(c(OC)c1OC)c2nc(SCc3ccccc3)sc2c4ccc(F)cc4	6732	5
865545	predicted	3.00695629224476	5.05264387282193	enhancer	molregno	865545	C(NC(c1ccccc1)(c2ccccc2)c3ccccc3)c4cccnc4	6797	13
716063	predicted	5.74125	5.358051074247	both	molregno	716063	[I-].[I-].C[n+]1cccc2cc(\C=C\C(=O)\C=C\c3ccc4c(ccc[n+]4C)c3)ccc12	4617	2
1438343	predicted	3	5.87075593902148	enhancer	molregno	1438343	O=C1CC(CC2=C1C(Nc3ccccc3N2)c4ccccc4)c5ccccc5	5304	2
512068	predicted	3.11258201953293	4.9960845100598	enhancer	molregno	512068	COc1cccc(c1)c2ccc(cc2)C(=O)N3CCc4c(C3)[nH]c5ccccc45	840	2
511992	predicted	3.07100511300482	4.9960845100598	enhancer	molregno	511992	COc1cccc(c1)c2cccc(c2)C(=O)N3CCc4c(C3)[nH]c5ccccc45	840	2
512069	predicted	3.07100511300482	4.9960845100598	enhancer	molregno	512069	COc1ccccc1c2ccc(cc2)C(=O)N3CCc4c(C3)[nH]c5ccccc45	840	2
114173	predicted	3.07100511300482	5.00650354747433	enhancer	molregno	114173	Oc1ccc(cc1)C(=O)N2CCc3c(C2)n(Cc4ccccc4)c5ccccc35	1727	2
565844	predicted	5.50236131219045	2.87794239934701	inhibitor	drug	GSK-650394	OC(=O)c1ccc(cc1C2CCCC2)c3c[nH]c4ncc(cc34)c5ccccc5	3855	340
615466	predicted	4.31525066962833	3.13718166854868	inhibitor	molregno	615466	OC(=O)c1ccccc1c2ccc(CCc3ncc(Cc4ccccc4)[nH]3)cc2	4262	2
949242	predicted	4.77841568293502	2.18123566742184	inhibitor	molregno	949242	Cc1ccccc1NC(=O)C(=Cc2ccc(cc2)C(=O)O)C(=O)Nc3ccccc3C	5099	25
1513332	predicted	4.57322425483853	3.32465803987485	inhibitor	molregno	1513332	OC(=O)Cc1c[nH]c2ccc(OCCCN3c4ccccc4Oc5ccccc35)cc12	9068	3
983770	actual	3	8.99995656838041	enhancer	molregno	983770	COc1ccc(cc1OC)C2=NO[C@@H]3[C@@H]4C[C@@H]([C@@H]5[C@H]4C(=O)N(C5=O)c6ccc7OCOc7c6)[C@H]23	4791	6
1590801	predicted	4.33425	3.53921413474671	inhibitor	molregno	1590801	CO\N=C(/C)\c1ccc(c(NC(=O)c2ccc(cc2)c3ccccc3)c1)n4ccnc4	9384	3
1818813	predicted	3.17515811328734	5.05270159193937	enhancer	molregno	1818813	COC(C)(C)C#Cc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cncnc5	9934	3
1099093	actual	3	5.34748739690298	enhancer	molregno	1099093	COc1ccc(cc1OC)n2c(SCC(=O)Nc3ccc(cc3)C(=O)O)nnc2c4ccccc4	7376	3
261645	predicted	4.60126788887024	3.61964025058004	inhibitor	molregno	261645	COc1ncnc2c1ncn2[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c5ccccc5)[C@@H]3O	67	2
1994437	predicted	4.72146263477802	3.31775129306674	inhibitor	molregno	1994437	CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3c[nH]c4ccccc34)c2)c5cncnc15	11091	2
492357	predicted	4.31029100976647	3.6244587195286	inhibitor	molregno	492357	O=C(CCNC(=O)c1nc2ccccc2n1Cc3ccccc3)Nc4ccc5cn[nH]c5c4	3642	2
492880	predicted	4.31029100976647	3.01319480425037	inhibitor	molregno	492880	O=C(CCNC(=O)c1nc2ccccc2n1Cc3ccccc3)Nc4ccc5nc[nH]c5c4	3642	2
730844	actual	3	5.34748739690298	enhancer	molregno	730844	Cl.CCn1c(CSc2nnc(c3cccnc3)n2c4ccccc4C)nc5cc(ccc15)C(=O)O	5146	20
611523	predicted	3.20605548806722	5.31191932537709	enhancer	molregno	611523	Cc1cc(NC(=O)c2ccc(C)c(Nc3nc4ccccc4n3c5cc(N)ncn5)c2)ccn1	3030	7
2079441	predicted	4.33425	4.03464116516341	inhibitor	molregno	2079441	Cc1ccc(\C=C\2/CCC\C(=C/c3cccc4ccccc34)\C2=O)cc1	11519	2
874442	predicted	4.41161363636364	2.87313805717986	inhibitor	molregno	874442	OC1=C(C(N(CCN2CCOCC2)C1=O)c3ccc(Br)cc3)C(=O)c4oc5ccccc5c4	4879	8
874442	predicted	4.41161363636364	2.87313805717986	inhibitor	molregno	874442	OC1=C(C(N(CCN2CCOCC2)C1=O)c3ccc(Br)cc3)C(=O)c4oc5ccccc5c4	4879	8
1514515	predicted	3	5.64036435723152	enhancer	molregno	1514515	Brc1ccc(cc1)c2ccc(OCc3nnc(SC4CCCC4)n3c5cccnc5)cc2	9074	3
1057748	predicted	3.10340578760227	6.07520118735855	enhancer	molregno	1057748	Cc1cc(CN2Cc3ccccc3C2C(=O)Nc4ccc(Cl)cc4)ccc1OCC(=O)O	7107	2
767745	actual	3	8.99995656838041	enhancer	molregno	767745	CC1=C(CC(=O)N2CCN(CC2)C(=O)C3COc4ccccc4O3)C(=O)Oc5cc(O)c(Cl)cc15	6580	10
361991	predicted	4.45620029582136	4.05337321306701	inhibitor	molregno	361991	O[C@H]1CCN(CC2CNc3cc(ccc3O2)N4C=Nc5cc(sc5C4=O)c6ccc(Cl)cc6)C1	2773	2
361971	predicted	4.45620029582136	4.05337321306701	inhibitor	molregno	361971	O[C@@H]1CCN(CC2CNc3cc(ccc3O2)N4C=Nc5cc(sc5C4=O)c6ccc(Cl)cc6)C1	2773	2
602421	predicted	3.00038131242134	5.1082035219502	enhancer	molregno	602421	CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccc(F)cc23)C(=O)c4ccc(F)c(F)c4	4229	2
546050	predicted	3.10715063248131	5.39760168517587	enhancer	molregno	546050	Cl.CN1CCN(CC1)c2c(F)cc3C(=O)C(=C4SC=C5CN(Cc6ccccc6)c2c3N45)C(=O)O	686	5
1200771	predicted	3.10614805086087	4.98241352427441	enhancer	molregno	1200771	Cc1cc(C)cc(CN\C(=N/O)\c2cccnc2Oc3ccc4ccccc4c3)c1	7680	2
436138	predicted	3.29517469815439	5.37362157231258	enhancer	molregno	436138	OC1=C(C(=O)Nc2ccc(Nc3ccccc3)cc2)C(=O)NC(Cc4ccccc4)C1	3232	2
1305421	actual	3	5	enhancer	molregno	1305421	CCOC(=O)c1c2ccc(OCC(=O)N\N=C\c3ccc(C)cc3)cc2n4ccccc14	4700	19
808065	actual	3	8.99995656838041	enhancer	molregno	808065	COc1ccc(cc1OC)C2C3=C(Oc4c2ccc5ccccc45)N=CN(CCO)C3=N	5659	10
165391	predicted	4.4315	3.59954972680408	inhibitor	molregno	165391	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3cc(C4=NCCN4C)c5oc6ccccc6c5c3	412	2
1160683	predicted	3.08967539715981	5.18713231856624	enhancer	molregno	1160683	CC1(Cc2ccccc2)CC(=C(O1)c3ccc(cc3)\C(=N\O)\N)S(=O)(=O)c4ccc(cc4)[N+](=O)[O-]	7526	3
2005531	predicted	3	5.07300660957236	enhancer	molregno	2005531	NC(=O)\C=C\c1cnc2cc(c3ccccc3)c(nn12)c4ccc(cc4)C5(N)CCC5	10899	3
435306	predicted	3.30382947061435	5.04880824186043	enhancer	molregno	435306	COC(=O)c1ccc(cc1)c2ccnc(Nc3ccnc(N[C@@H](C)c4ccccc4)c3)n2	3245	2
2006578	predicted	4.62133777261694	2.97807893755959	inhibitor	molregno	2006578	OC(=O)C1CCC(=CC1)c2cc3c(ccnc3[nH]2)c4cncc(NCc5ccccc5)n4	11199	2
2006140	predicted	4.3351655747277	2.84739622177802	inhibitor	molregno	2006140	CC(=O)Nc1ccc2[nH]c(cc2c1)C(=O)NCc3ccc(cc3)C(=O)Nc4ccccc4N	8011	2
294976	predicted	4.40687298229013	3.35926918938362	inhibitor	molregno	294976	CCc1nc2c(C)ccnc2n1C3CCc4cc(ccc34)c5ccccc5c6nn[nH]n6	1197	3
1996433	predicted	3.15654556765032	5.60857215917468	enhancer	molregno	1996433	Cc1ccc(c2ncccn2)c(n1)C(=O)N3C4CCC3C(C4)Nc5cnc6ccccc6n5	8524	3
101481	predicted	3.28272697813288	5.01485560799388	enhancer	molregno	101481	CC1=CC(C)(C)Nc2ccc3c(COc4ccc(cc34)c5ccccc5)c12	1561	2
2031865	predicted	3	6.58495580950981	enhancer	molregno	2031865	CC(Cc1ccc(cc1)C#Cc2ccc(cc2)c3ccccc3)NC(=O)C	11108	2
1829062	predicted	4.64341295844346	2.06590298218389	inhibitor	molregno	1829062	Cc1cn(Cc2ccc(O)c(Cc3ccccc3)c2)c4ccc(OCC(=O)O)cc14	10005	3
2027216	predicted	3.0853646631799	5.19121529724155	enhancer	molregno	2027216	Fc1c(Cl)cccc1[C@H]2[C@@H](NC3(CCCCC3)[C@@]24C(=O)Nc5cc(Cl)ccc45)C(=O)NCc6nnn[nH]6	9572	2
715919	predicted	4.81423720617886	2.98644599995411	inhibitor	molregno	715919	CN1CCc2c(C1)n(C)c3cc(ccc23)N4C=CC(=CC4=O)OCc5ccc(Cl)cc5	4627	2
1348078	predicted	3.00575016740708	5.1358390928255	enhancer	molregno	1348078	CC(C)(C)c1ccc(cc1)C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2	8557	3
422138	predicted	6.0465	3.1074028680622	inhibitor	molregno	422138	CC(C)(Oc1ccc(CNC(=O)Cc2ccc(cc2)c3ccc(Cl)cc3)cc1)C(=O)O	3170	2
253372	predicted	3.87535602492206	5.03679587433333	enhancer	molregno	253372	COc1ccc(CN(Cc2cc3OCOc3cc2Cl)C(Cc4ccc(O)cc4)C(=O)O)cc1	358	2
1264164	predicted	3.19814683740566	5.17554872413904	enhancer	molregno	1264164	COc1ccc(CC(=O)O)cc1c2ccc(cc2CNCCc3ccccc3)C(F)(F)F	7951	2
2023370	predicted	4.6635	2.49912616311007	inhibitor	molregno	2023370	CCc1c(oc2c(F)cccc12)C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)cc3	11079	2
1068826	predicted	3	5.13242511221553	enhancer	molregno	1068826	C1CN(CCC1C2C(=Nc3ccccc23)c4ccccc4)c5ccccc5	7157	2
873114	actual	3	5.75332766665861	enhancer	molregno	873114	CC(=O)Nc1cc(ccc1Sc2ccc(C)cc2)C(=O)N3CCc4ccccc4C3	5840	11
902437	actual	3	4.98262590393058	enhancer	molregno	902437	Cc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc4ccccc24)cc1	6223	10
947324	predicted	3.03305969482805	6.11399302982628	enhancer	molregno	947324	Cc1ccc2c(CNCc3cccs3)c(C(=O)O)n(Cc4ccc(C=C)cc4)c2c1	6214	9
1486544	predicted	3.33825385886236	6.07796528846502	enhancer	molregno	1486544	COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cnc3ccccc3c2)C)c4ccccc4	8969	3
888551	actual	3	5.41017446508905	enhancer	molregno	888551	COc1ccc(cc1OC)c2oc(C)c(c2)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O	2811	23
950279	actual	3	4.98262590393058	enhancer	molregno	950279	CC1=C(CC(=O)N2CCN(CC2)C(=O)C3COc4ccccc4O3)C(=O)Oc5cc(O)cc(O)c15	6580	11
175954	predicted	3.12438672820685	5.117216852786	enhancer	molregno	175954	[I-].CCN1\C(=C\C=C\2/S\C(=C/c3sc4ccccc4[n+]3CC)\N(C)C2=O)\Oc5ccccc15	657	3
501893	predicted	3.0317444376652	5.11373700635071	enhancer	molregno	501893	C(c1ccccc1)c2nnc(N3CCN(CC3)c4ccccc4)c5ccccc25	1607	2
1557453	predicted	3.05039072535826	5.40109408129097	enhancer	molregno	1557453	COc1ccc(cc1)N2CCN(CC2)c3cc(nc4ccccc34)c5ccccn5	764	4
231935	predicted	4.5685	3.64121460410125	inhibitor	molregno	231935	Cc1cncc(C[C@H](NC(=O)C(c2ccccc2)c3ccccc3)C(=O)NCC#N)c1	2308	2
793721	actual	3	5.19426522798427	enhancer	molregno	793721	COc1ccc2c(CCc3c2onc3C(=O)Nc4c(C)nn(Cc5ccccc5)c4C)c1	4899	12
1697010	actual	3	5.05217801166507	enhancer	molregno	1697010	COc1ccc(Cc2nc3ccccc3n2CC(=O)N\N=C\c4ccccc4)cc1OC	5343	3
977869	predicted	3.0170754399201	5.00266047670648	enhancer	molregno	977869	COc1ccc(cc1)[S+](=O)([O-])N2CCN(CC2)c3nc(nc4ccccc34)c5ccccc5	5132	4
1570912	predicted	3	5.34942528427378	enhancer	molregno	1570912	COc1ccc(cc1)c2oc(nn2)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)c5ccccc5	4177	2
1018114	actual	3	5.17609125905568	enhancer	molregno	1018114	C\C=C(/C)\C(=O)Nc1cccc(c1)C2=NOC3(C[C@@H](N(C3)C(=O)c4cc(cc(c4)[N+](=O)[O-])[N+](=O)[O-])C(=O)N)C2	4752	3
134009	predicted	3.13511347960286	5.15614772914511	enhancer	molregno	134009	CCOC(=O)c1cccc(NC(=O)NC(=O)N2CCN(CC2)C(=O)CN3C(=O)C(=O)c4cc(ccc34)[N+](=O)[O-])c1	396	4
2044356	predicted	3	5.03025997126663	enhancer	molregno	2044356	Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(c4)n5cncn5)c3C2)c(c1)C#N	11326	3
384209	predicted	4.30485446594909	3.70470680803463	inhibitor	molregno	384209	CN(CO)N=Nc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2	680	5
1528345	predicted	3.42180502925155	5.41849411091379	enhancer	molregno	1528345	[Cl-].COc1cccc2C(=O)c3cc(C[N+](C)(C)c4ccccc4)cc(OC)c3C(=O)c12	9108	2
2009193	predicted	3.83175	5.22320727630479	enhancer	molregno	2009193	OC(=O)C1CN(Cc2ccc(c(Cl)c2)c3noc(COCC4(CCC4)c5ccc(Cl)cc5)n3)C1	11026	2
42072	predicted	4.33425	3.08528994666789	inhibitor	molregno	42072	OC(=O)c1ccc(cc1)N(CCCc2ccc(Cl)cc2)CCCc3ccc(Cl)cc3	1003	3
2009194	predicted	3.77575	5.09092449438913	enhancer	molregno	2009194	OC(=O)C1CN(Cc2ccc(c(F)c2)c3noc(COCC4(CCC4)c5ccc(Cl)cc5)n3)C1	11026	2
535564	predicted	4.28934941235771	2.90151228313564	inhibitor	molregno	535564	OC1CCN(Cc2ccc(cc2)c3cccc(NC(=O)c4cccc(Cl)c4)c3)CC1.OC(=O)C(F)(F)F	3920	3
2047427	predicted	3	5.22993911791721	enhancer	molregno	2047427	OC1(Cc2ccccc2)CCN(CC1)C(=O)c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3	11348	2
283915	predicted	3.30382947061435	5.13545297640544	enhancer	molregno	283915	[O-][n+]1cccc2CCc3cc(Cl)ccc3C(N4CCN(CC4)C(=O)Cc5cccnc5)c12	1163	3
917969	actual	3	5.0871501757189	enhancer	molregno	917969	COCCN(C(=O)COC(=O)\C=C\c1ccccc1Cl)C2=C(N)N(Cc3ccccc3)C(=O)NC2=O	3744	5
2071362	predicted	4.30039176209844	5.06965506286337	both	molregno	2071362	CNc1ncc2C=C(C(=O)N(C[C@@H]3OC[C@@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5	11434	20
1058721	predicted	3	5.44611919315491	enhancer	molregno	1058721	CN1CCN(CC1)C(=O)c2ccc(Nc3ncc(Cl)c(Oc4cccc(NC(=O)C=C)c4)n3)cc2	7106	2
868365	actual	3	5.2498774732166	enhancer	molregno	868365	OC(COC(c1ccc(F)cc1)c2ccc(F)cc2)CN3CCc4ccccc4C3	5588	18
2020615	predicted	4.41035209803111	3.55760412444762	inhibitor	molregno	2020615	C[C@H]1C[C@H](C[C@@H](N)[C@@H]1[S+](C)[O-])c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F	11257	4
2020619	predicted	4.41035209803111	3.55760412444762	inhibitor	molregno	2020619	C[C@H]1C[C@H](C[C@@H](N)[C@H]1[S+](C)[O-])c2ccncc2NC(=O)c3ccc(F)c(n3)c4c(F)cccc4F	11257	4
1995438	predicted	3	5.18991424659443	enhancer	molregno	1995438	CN1C(=O)Cc2ccc(cc12)c3ccc(C[C@H](NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)C#N)c(F)c3	10979	2
1995451	predicted	3	5.18991424659443	enhancer	molregno	1995451	CN1C(=O)Cc2ccc(cc12)c3ccc(CC(NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)C#N)c(F)c3	10979	2
728211	actual	5.644	2.00043451177402	inhibitor	molregno	728211	NC(=O)C1CCN(CC1)C(=O)c2ccc3C(=O)N(CC=C)C(=Nc3c2)SCc4cccc(F)c4	6203	9
529862	predicted	3.11833999198731	5.00083217686222	enhancer	molregno	529862	CN(C1CCN(Cc2ccc(cc2)c3ccc(s3)c4nc5cc(F)ccc5[nH]4)C1)C(=O)C.OC(=O)C(F)(F)F	3957	3
1760906	predicted	4.32080006696283	3.2404828814679	inhibitor	molregno	1760906	Cc1ncc(CN[C@@H]2CCN(CCN3C(=O)C=Cc4ccc(cc34)C#N)C[C@@H]2F)cc1C#N	9827	2
328389	predicted	3.05325383475361	5.39316410263736	enhancer	molregno	328389	CN1CCCCC1Cn2nc(C(=O)c3cccc4ccccc34)c5ccccc25	2540	2
646714	predicted	3.33498701542359	5.46268436393126	enhancer	molregno	646714	CCCCOc1ccc2nccc(N\N=C\c3ccc(OC)c4ccccc34)c2c1	4416	2
924887	actual	3	5.06963592814139	enhancer	molregno	924887	COc1ccc2nc3sc(cc3cc2c1)C(=O)NCCCN4CCc5ccccc5C4	5074	21
475327	predicted	4.29971743362231	2.00043451177402	inhibitor	molregno	475327	Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC4(CC4)C(=O)O)c(C)c1	3677	3
602587	predicted	3.14138122634531	5.30841947343673	enhancer	molregno	602587	COc1ccc(Oc2cccc(CN3CCN(CC3)C(=O)Oc4ccc(cc4)[N+](=O)[O-])c2)cc1	4213	4
1033825	actual	3	5.2498774732166	enhancer	molregno	1033825	CCN(C(C(=O)Nc1ccc(OC)cc1)c2cc3OCOc3cc2[N+](=O)[O-])c4cccc(C)c4	5485	15
1610542	predicted	4.44675	3.66164744126628	inhibitor	molregno	1610542	COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cc(C(=O)O)c3cc(ccc3n2)N4CCOCC4	9429	2
553589	predicted	3.23695549708373	5.13637136394935	enhancer	molregno	553589	CC(NC(=O)c1cc2ccccc2n1Cc3cccc(c3)C(=N)N)c4cc[n+](C)cc4.[O-]C(=O)C(F)(F)F	1479	2
288553	predicted	4.33425	3.0963608895785	inhibitor	molregno	288553	NC(=O)N1CCN(Cc2ccc(cc2)c3ccn4c(cnc4c3)c5ccccc5)CC1	1475	2
1230638	predicted	4.51962946671247	3.69553984424702	inhibitor	molregno	1230638	CN(C)C(=O)c1cccc(c1)c2cnc3c(NC=O)cc(cn23)c4ccc(cc4)N(C)C	7878	5
1319245	predicted	4.54022718523608	3.84200455095694	inhibitor	molregno	1319245	CN(C)C(=O)c1cccc(c1)c2cnc3c(NC=O)cc(cn23)c4ccccc4N(C)C	7878	3
1978553	predicted	3.00228787452803	5.56846940537935	enhancer	molregno	1978553	CCc1ncnc(c2ccc(C(=O)N3CC[C@H](O)C3)c(C)c2)c1C#Cc4ccc(N)nc4	10919	3
1978554	predicted	3.00228787452803	5.56846940537935	enhancer	molregno	1978554	CCc1ncnc(c2ccc(C(=O)N3CC[C@@H](O)C3)c(C)c2)c1C#Cc4ccc(N)nc4	10919	3
598969	predicted	3	6.01152628477388	enhancer	molregno	598969	NC(=O)c1ccc(NC(=O)NCc2cccc(c2)C(=O)Nc3ccc4CCNCc4c3)cc1	4250	44
142080	predicted	3	5.6474904712635	enhancer	molregno	142080	NC(=O)Nc1cccc(CN2C(=O)C(CCc3ccccc23)NC(=O)Nc4ccccc4)c1	1138	2
521756	predicted	3.03140919861425	4.99960514419717	enhancer	molregno	521756	CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4cccc5ccccc45)nn3)O[C@H]([C@@H]2O1)N6C=CC(=O)NC6=O	612	2
591635	predicted	3.11653198801115	5.25133312137265	enhancer	molregno	591635	CCC(=O)N1CCC(CC1)n2cc(nn2)c3nnc(c4ccccc4)c(n3)c5ccccc5	4191	3
311749	predicted	3.10614805086087	5.90285127535031	enhancer	molregno	311749	CC(=O)N1CCc2ccccc2C1CC(c3ccccc3)c4ccccc4	2422	3
144449	predicted	3.09256714551855	5.44426778808746	enhancer	molregno	144449	CN1CCC23C4CC5(Cc6ccccc6C5)C(=O)[C@@H]2Oc7c(O)ccc(CC14)c37	280	3
233835	predicted	3.03074495835232	5.11852078497986	enhancer	molregno	233835	OC(C(=O)OC1CCN(Cc2ccccc2)C1)(c3ccccc3)c4ccccc4	882	6
2046071	predicted	3.20206597333654	5.00963072362434	enhancer	molregno	2046071	NCc1cccc(CNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)Nc4ccc(Br)cc4)C35CC5)c1	11321	3
2045721	predicted	3.20206597333654	5.00963072362434	enhancer	molregno	2045721	NCc1ccc(CNC(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)Nc4ccc(Br)cc4)C35CC5)cc1	11321	3
952900	predicted	3	5.43187656542147	enhancer	molregno	952900	COC(=O)CCC(=O)OC1(C)C(=O)C(=C2C=C(N(C=C2C1=O)C(CO)CO)c3ccc(OC)cc3)Br	4717	10
2011910	predicted	3.06635456505439	5.13407291175244	enhancer	molregno	2011910	CN[C@H]1C[C@H](N(C1)C(=O)Cn2cc(C(=O)C)c3ccccc23)C(=O)NCc4cccc(Cl)c4F	11142	2
80278	predicted	3.1661316232413	6.3027181965178	enhancer	molregno	80278	CC1=C(Cl)N=C(NCc2ccc3CCCNc3n2)C(=O)N1CC(=O)N[C@@H](CC(=O)O)c4cccc(F)c4	1920	5
536729	predicted	4.28934941235771	3.47664117448221	inhibitor	molregno	536729	COc1ccc(cc1CN2CCNCC2)c3cccc(NC(=O)c4ccc(Cl)cc4)c3.OC(=O)C(F)(F)F	3907	3
1420581	predicted	4.52727124172803	3.68186925367199	inhibitor	molregno	1420581	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4ccccc4Cl)c5c(CC(=O)O)cccc15	8739	2
1420570	predicted	4.52727124172803	3.39736147283217	inhibitor	molregno	1420570	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4ccccc4Cl)c5ccc(CC(=O)O)cc15	8739	2
1420579	predicted	4.52727124172803	3.39736147283217	inhibitor	molregno	1420579	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4ccccc4Cl)c5cc(CC(=O)O)ccc15	8739	2
334352	predicted	3.21507941566537	5.14084516397476	enhancer	molregno	334352	COc1ccc(cc1)c2cc3C(=O)N(CCN4CCN(CC4)c5ccccc5Cl)C(=O)Nc3[nH]2	2115	7
334198	predicted	3.11159113869618	5.29210158705142	enhancer	molregno	334198	COc1ccccc1N2CCN(CCN3C(=O)Nc4[nH]c(cc4C3=O)c5ccc(Cl)cc5)CC2	2115	5
334128	predicted	3.20813410561367	5.12973785179841	enhancer	molregno	334128	COc1ccccc1c2cc3C(=O)N(CCN4CCN(CC4)c5ccccc5Cl)C(=O)Nc3[nH]2	2115	7
334129	predicted	3.22318227739237	5.13756637439208	enhancer	molregno	334129	COc1ccccc1N2CCN(CCN3C(=O)Nc4[nH]c(cc4C3=O)c5ccccc5Cl)CC2	2115	5
2019168	predicted	4.79421968632009	2.95027338436255	inhibitor	molregno	2019168	CCc1nn(Cc2ccc(cc2)C(=O)NCc3ccc(cc3)C(F)(F)F)c(CC)c1CC(=O)O	11041	2
889505	actual	3	5.03476210625921	enhancer	molregno	889505	FC(F)(F)c1ccc(\C=C\2/Sc3ccccc3N(CC(=O)NCCCN4CCOCC4)C2=O)cc1	5836	9
1989284	predicted	4.28744919998839	3.54390725103154	inhibitor	molregno	1989284	CC(N(C)c1cc(F)cc(F)c1F)c2cc(cc3C(=O)C=C(Oc23)N4CCOCC4)C(=O)N(C)C	10038	2
1963296	predicted	3	5.04536165868035	enhancer	molregno	1963296	CN1CCN(CC1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc(NC(=O)c4cnoc4C)c(C)c3	10835	3
1963298	predicted	3.09178889760957	5.01002326457765	enhancer	molregno	1963298	CN1CCN(CC1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3ccc(C)c(NC(=O)c4cnoc4C)c3	10835	8
580137	predicted	3.01143937264017	5.10348954616135	enhancer	molregno	580137	C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)c4ccc(F)cc4)c5ccncc5	4041	4
580129	predicted	3.01143937264017	5.14979820578524	enhancer	molregno	580129	C[C@](O)([C@H]1CCCC2=Cc3c(ncn3C[C@]12C)c4ccc(F)cc4)c5cccnc5	4041	4
1008992	actual	3	5.26884531229258	enhancer	molregno	1008992	CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc2ccccc2c3ccccc3	7059	7
578330	predicted	4.42099336816512	2.83794017339334	inhibitor	molregno	578330	CC(C)CC1CN(CCN1C(=O)c2ccccc2)C(=O)C(=O)c3c[nH]c4cccc(F)c34	4060	2
578281	predicted	4.42099336816512	2.83794017339334	inhibitor	molregno	578281	CC(C)CC1CN(CCN1C(=O)C(=O)c2c[nH]c3cccc(F)c23)C(=O)c4ccccc4	4060	2
1700708	actual	5.127	2.00043451177402	inhibitor	molregno	1700708	COc1ccc(\C=N\NC(=O)c2ccncc2)cc1CN3CCN(CC3)c4ccc(F)cc4	5831	5
1084409	predicted	5.127	2.71774086380162	inhibitor	molregno	1084409	COc1ccc(\C=N\NC(=O)c2cccnc2)cc1CN3CCN(CC3)c4ccc(F)cc4	5831	5
1420552	predicted	4.52727124172803	3.38657486967926	inhibitor	molregno	1420552	Cl.CN1C(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc4cc(F)ccc4C)c5ccc(cc15)C(=O)O	8739	2
320294	predicted	3	5.07114783593173	enhancer	molregno	320294	CN(C)CCNc1ccc(\C=C\C(=O)c2ccc(Oc3ccccc3)cc2)cc1	2493	3
855408	actual	3	5.12240640009291	enhancer	molregno	855408	COc1ccccc1N2CCN(CC2)C(=O)c3ccc(CSc4ccccc4)cc3	5021	12
740816	predicted	3.00168373217372	5.43539447766477	enhancer	molregno	740816	Cc1oc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c4cc(C)ccc24)cc1	6214	7
988269	predicted	3.00120266583837	5.19111085081447	enhancer	molregno	988269	Cc1oc(CNCc2c(C(=O)O)n(Cc3ccccc3C)c4cc(C)ccc24)cc1	6214	7
343996	predicted	3.16777044880844	5.31287165587306	enhancer	molregno	343996	CC(C)C1=C(Nc2ccc(cc2)[N+](=O)[O-])c3ccc4c(CCCC4(C)C)c3C(=O)C1=O	2646	3
819225	actual	3	5.0871501757189	enhancer	molregno	819225	CCCC1=CC(=O)Oc2cc(OCC(=O)N3C[C@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4)ccc12	6944	2
479929	predicted	3.07518156179071	5.09578442059427	enhancer	molregno	479929	COc1cc2C(=O)N(CCN3CCCCC3)c4cc5c6OCOc6ccc5c(c1OC)c24	3790	5
963478	predicted	4.73	4.53107231653183	inhibitor	molregno	963478	OC1=C(C(N(CCN2CCOCC2)C1=O)c3ccccc3)C(=O)c4ccc5OCCOc5c4	4762	5
469191	predicted	3.05183912638023	5.48621575852056	enhancer	molregno	469191	CCN1CCN(CC1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2	1607	2
360695	predicted	3.04200898848683	5.61537403986981	enhancer	molregno	360695	CCN1CCN(CC1)c2ccc(Nc3c4ccccc4nc5ccccc35)cc2	1607	7
1984163	predicted	3.02693971477949	5.33161871782677	enhancer	molregno	1984163	Cc1cc(ccc1c2nc(C3CCC3)n4ccnc(N)c24)C(C)(O)c5ccccc5	7432	2
1989017	predicted	3	5.67506199247225	enhancer	molregno	1989017	CN1OC2(N=C1N)c3cc(ccc3CC24CCC(=C(C)C4)C)c5cccc(c5)C#N	11100	2
1845882	predicted	4.28956578980496	3.27358096852489	inhibitor	molregno	1845882	Cc1ccc(NC(=O)c2ccnc(c2)N3CCCC3)cc1c4cc(ccc4C)C(=O)N.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10082	4
2002811	predicted	3.01143937264017	5.58982674411816	enhancer	molregno	2002811	COCCOc1ncccc1C2C(C(=O)C(C)C)C(=O)C(=O)N2c3ccc(cc3)c4noc(C)n4	11075	2
150257	predicted	3.08241609826989	5.26084151787227	enhancer	molregno	150257	C[C@H]1NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)ccc2N1	1538	4
928179	actual	3	4.98262590393058	enhancer	molregno	928179	CN(Cc1ccccc1)c2nc(CN3CCOCC3)nc4scc(c5ccccc5)c24	4964	15
574665	predicted	3.0853646631799	4.99153693074743	enhancer	molregno	574665	CC(C)c1ccccc1c2cccc(CNc3nc(nc4c3ncn4CCCO)C#N)c2	3997	5
2006545	predicted	3.05290739610867	5.17285741043102	enhancer	molregno	2006545	CC(=O)N1CCC(CC1)c2cc3c(ccnc3[nH]2)c4cncc(NCc5ccccc5)n4	7840	2
200373	predicted	3.1832500303446	5.29271957431085	enhancer	molregno	200373	Nc1ncnc(C#Cc2ccc(nc2)N3CCOCC3)c1CN4CCc5ccccc5C4	701	3
1995912	predicted	3.09019783705726	5.01382298753875	enhancer	molregno	1995912	Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)N[C@@H](c4ccccc4)C5(O)CCCC5)ncc23	11160	2
1979567	predicted	4.513	3.11100905575644	inhibitor	molregno	1979567	Cn1cnc2cc(ccc12)c3ccc(cc3)N4C(=O)NN=C4C[C@@H]5CCN(C5)C(=O)C6CC6	11123	2
1788322	predicted	3.10679024722506	5.37816820980144	enhancer	molregno	1788322	C(Cn1ccnc1)Oc2ccc3N4CN(Cc3c2)c5ccc(OCCn6ccnc6)cc5C4	9969	2
516918	predicted	3.04993976494308	5.01540051240591	enhancer	molregno	516918	Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(cnc2cc1OCCCN5CCOCC5)C#N	3525	3
2048209	predicted	4.28531968357501	3.43975200213597	inhibitor	molregno	2048209	Cn1ccc(CC2(O)CCN(CC2)C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3)n1	11323	2
2048210	predicted	4.28531968357501	2.9707068572144	inhibitor	molregno	2048210	Cn1nccc1CC2(O)CCN(CC2)C(=O)c3ccc(NS(=O)(=O)c4cccc5nccnc45)cc3	11323	2
2031962	predicted	3.19221529365335	5.18304488482336	enhancer	molregno	2031962	N#Cc1ccc2c3cnc(Nc4ccc(cn4)N5CCNCC5)nc3n(C6CCCC6)c2c1	9632	3
1279929	predicted	4.3708494123577	2.31813863446292	inhibitor	molregno	1279929	OC(=O)\C=C\c1ccc(c(O)c1)c2ccc(O)c(c2)C34CC5CC(CC(C5)C3)C4	8045	5
839477	predicted	3.00063552070223	5.00375382727776	enhancer	molregno	839477	CC1CCc2c(C1)cc(C)n2c3ccc(cc3)C(=O)NCCc4ccc(Cl)cc4	6319	4
333964	predicted	3	5.82442116675391	enhancer	molregno	333964	CN(C[C@@H](O)COc1cccc(Cl)c1C#N)C(C)(C)Cc2ccc3ccccc3c2	2577	2
2087041	predicted	3.45392887255422	5.27085059034841	enhancer	molregno	2087041	[I-].C[N+]1(CC2N(CCc3cc(O)ccc23)C(=O)C4CC(=O)c5ccc(Cl)cc45)CCCC1	11598	3
1583422	predicted	3.09628597809116	5.11850950293303	enhancer	molregno	1583422	COc1c(\C=C\c2ccc(NS(=O)(=O)C)cc2)cc(cc1C(C)(C)C)C3=CC(=CNC3=O)Cl	9338	2
632318	predicted	4.46706069582349	5.3363372794712	enhancer	molregno	632318	CC(C)(Oc1ccc(CN(CC(=O)NCc2ccccc2Cl)Cc3occc3)cc1)C(=O)O	4398	2
1108175	predicted	4.371	3.13116034282875	inhibitor	molregno	1108175	COc1ccc(C2N(CCN3CCOCC3)C(=O)C(=C2C(=O)c4ccc(Cl)cc4)O)c(OC)c1	4762	4
103190	predicted	4.34629358686353	3.65462729034774	inhibitor	molregno	103190	FC(F)(CN1CCC(CC1)OCc2ccccc2)Cc3c[nH]c4ccc(cc34)n5cnnc5	2286	5
1265853	predicted	3.09167094737698	5.75117811348433	enhancer	molregno	1265853	CC1C2CN(CCc3ccccc3)CCC2Cc4[nH]c5ccc(cc5c14)C(F)(F)F	7968	2
417911	predicted	3.03934819491997	5.09723457558815	enhancer	molregno	417911	C[C@@H](O[C@@H]1CN(C[C@H]1c2ccc(F)cc2)C(=O)NC(C)(C)C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	3123	3
526533	predicted	4.28934941235771	3.04412743084734	inhibitor	molregno	526533	CN(Cc1cccc(O)c1)C2CCCN(C2)c3cc(NC(=O)c4ccc(F)cc4)ccn3.OC(=O)C(F)(F)F	3921	2
527600	predicted	4.28934941235771	2.91131240715003	inhibitor	molregno	527600	CN(Cc1cccc(O)c1)C2CCN(CC2)c3cc(NC(=O)c4ccc(F)cc4)ccn3.OC(=O)C(F)(F)F	3925	3
537933	predicted	3.07579744836664	5.35657054823756	enhancer	molregno	537933	COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCc4oc5ccc(F)cc5n4)c2c1.OC(=O)C(=O)O	3903	3
2010731	predicted	3.10679024722506	4.98318609496137	enhancer	molregno	2010731	OC(=O)C1CCCN(CC(=O)N2CCc3c(C2)n(Cc4cccc(F)c4)c5ncccc35)C1	11211	2
1779514	predicted	3.10875210051617	5.21979125591948	enhancer	molregno	1779514	COCCNC(=O)C1=C(O)c2ncc(Cc3ccc(F)cc3)cc2N(CC(=O)N4CCOCC4)C1=O	9911	3
246520	predicted	3.00670861921878	5.34100673023973	enhancer	molregno	246520	OC(=O)CCNC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)NCP(=O)(O)Oc3ccccc3	68	2
1991283	predicted	3.7075	6.58441273894712	enhancer	molregno	1991283	CCc1ccc(cc1)C2CC(CN(C2)C(=O)c3scnc3C)C(=O)Nc4ccccc4	10978	2
946481	predicted	3.060779330928	5.01364524494565	enhancer	molregno	946481	CCN(CCCNC(=O)c1cc2C(=O)N(CC)c3ccccc3c2s1)c4ccccc4	5019	6
865758	actual	3	8.99995656838041	enhancer	molregno	865758	COc1ccc2ccccc2c1C3CC(=O)N4CN(CSC4=C3C#N)C5CCCCC5	4125	31
818579	predicted	3	5.15621472434606	enhancer	molregno	818579	O=C(NCCCN1CCN(CC1)c2ccccc2)c3cc4COc5ccccc5c4s3	4689	10
1992763	predicted	4.692	4.11742694281349	inhibitor	molregno	1992763	CCOc1ccc(cc1)N2CC(C2)Oc3ccc(cc3)[C@H](C)NC(=O)c4cccnc4	11072	2
765156	actual	3	5.52476288915489	enhancer	molregno	765156	CN(C)CCN1C(C(=C(O)C1=O)C(=O)c2oc3ccccc3c2)c4ccc(cc4)N(C)C	4879	12
78949	predicted	3.63875	5.44812565609155	enhancer	molregno	78949	CCC1(O)C(=O)OCC2=C1C=C3N(Cc4c(CCNC(C)C)c5ccccc5nc34)C2=O	801	6
924811	actual	5.092	2.00043451177402	inhibitor	molregno	924811	COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccccc3N(C)S(=O)(=O)c4ccccc4	6858	6
1111578	actual	7.658	2.00043451177402	inhibitor	molregno	1111578	Cl.COc1ccccc1NS(=O)(=O)c2ccc(C)c(c2)C(=O)N3CCN(CC3)c4ccc(O)cc4	5831	7
1412289	predicted	3	5.05217801166507	enhancer	molregno	1412289	CCCOc1ccc(cc1OC)C2N(CCCn3ccnc3)C(=O)C(=C2C(=O)c4occc4)O	4879	2
842794	actual	3	5.05217801166507	enhancer	molregno	842794	CCOc1ccc(cc1OCC)C2N(CCCn3ccnc3)C(=O)C(=C2C(=O)c4occc4)O	4879	3
2060291	predicted	3.18278867192686	5.09897486884458	enhancer	molregno	2060291	COc1cc(cc(OC)c1OC)c2nc3sc(nn3c2c4cc(OC)c(OC)c(OC)c4)C5CC5	11393	3
676831	predicted	4.29218180869844	3.77883732072821	inhibitor	molregno	676831	O.Cl.Cl.N#Cc1ccc(cc1)c2ccc(NCCC3CCN(Cc4ccccc4)CC3)nn2	567	2
119646	predicted	4.30575	3.5289946114281	inhibitor	molregno	119646	CN1C(=O)C(=Nc2cc(ccc12)C3(CC3)C(=O)N4CCCC4)Cc5ccc(cc5)C(=N)N	566	6
733293	actual	3	5.30756086282294	enhancer	molregno	733293	CCc1nnc(NC(=O)CCC(=O)N2CCN(CC2)C3c4ccccc4c5ccccc35)s1	6227	4
1010990	actual	3	8.99995656838041	enhancer	molregno	1010990	CC1CCN(CC1)C(=O)CSc2nnc(CN3C(=O)Sc4ccccc34)n2c5ccccc5C	2062	8
202880	predicted	4.3335	3.01224666273731	inhibitor	molregno	202880	CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(OCc3ccccc3)cc2	1399	2
1420555	predicted	4.35671529365335	3.38657486967926	inhibitor	molregno	1420555	Cl.COc1ccccc1Cn2c(nc3c4cc(ccc4N(C)C(=O)c23)C(=O)O)N5CCC[C@@H](N)C5	8739	2
1420558	predicted	4.35671529365335	3.38657486967926	inhibitor	molregno	1420558	Cl.COc1cccc(Cn2c(nc3c4cc(ccc4N(C)C(=O)c23)C(=O)O)N5CCC[C@@H](N)C5)c1	8739	2
733305	actual	3	8.99995656838041	enhancer	molregno	733305	CC(C)c1ccc(cc1)N(CC(=O)N2CCn3c2nc4ccccc34)S(=O)(=O)c5c(C)onc5C	7056	5
351486	predicted	3.01067058289748	5.05386614528804	enhancer	molregno	351486	CN1C(=O)N(C)c2cc([nH]c2C1=O)c3ccc(cc3)S(=O)(=O)N4CCN(Cc5ccccc5)CC4	2703	4
945002	predicted	3.07784270725055	4.98977580505255	enhancer	molregno	945002	CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c4ccncc4)c1C	5512	8
1705689	predicted	4.52575	3.15242370367734	inhibitor	molregno	1705689	Cl.Cl.CC(C)NC(=N)c1ccc(cc1)c2ccc(s2)c3nc4ccc(cc4s3)C(=N)NC(C)C	4237	8
676806	predicted	4.57255560603012	3.30438269986416	inhibitor	molregno	676806	Cl.CC(C)CCN(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)c4nc(C)ncc4C(=O)O	2147	3
1323611	predicted	3.03631783406792	4.98356469844634	enhancer	molregno	1323611	COc1cc2CCN(C)C(C(c3ccccc3)c4ccccc4)c2cc1OC	8252	2
1076950	predicted	3.27205631839141	5.1661493758298	enhancer	molregno	1076950	CC(C)c1ccc(cc1)C(SC[C@H](N)C(=O)O)(c2ccccc2)c3ccccc3	7196	4
1076949	predicted	3.35442831518569	5.1661493758298	enhancer	molregno	1076949	CCCc1ccc(cc1)C(SC[C@H](N)C(=O)O)(c2ccccc2)c3ccccc3	7196	4
1171440	predicted	3.23695549708373	5.05132067452349	enhancer	molregno	1171440	CN(C)CCOc1ccc(cc1)C(=O)CC(Sc2ccccc2)c3ccccc3	7599	6
1430145	predicted	3.01143937264017	5.0685446743413	enhancer	molregno	1430145	COc1ccc(cc1)c2scc3c2CCOC34CCN(Cc5ccccc5)CC4	8799	2
1430162	predicted	3.19292053850276	5.0473893842579	enhancer	molregno	1430162	COC1Cc2cc(sc2C3(CCN(Cc4ccccc4)CC3)O1)c5ccccc5	4428	2
1430157	predicted	3.16178345560254	5.0473893842579	enhancer	molregno	1430157	COC1Cc2sc(cc2C3(CCN(Cc4ccccc4)CC3)O1)c5ccccc5	4428	2
1519590	predicted	3.25554649170113	5.20691048069642	enhancer	molregno	1519590	CCc1cc(ccc1C)C(SC[C@H](N)C(=O)O)(c2ccccc2)c3ccccc3	7196	11
7559	predicted	3.06407176455112	5.06517448570128	enhancer	molregno	7559	COCCOCc1ccc2ccccc2c1\C=C(/C)\C=C\C(=C\3/C(=O)CN(C)C3=O)\O	518	2
1368491	predicted	3.15916371890102	5.11959627874043	enhancer	molregno	1368491	Cl.C[C@@H]1O[C@H](C[C@@H](N)[C@@H]1O)O[C@H]2C[C@@](C)(O)Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23	687	3
1368344	predicted	3.15916371890102	5.11959627874043	enhancer	molregno	1368344	Cl.C[C@@H]1O[C@H](C[C@@H](N)[C@H]1O)O[C@H]2C[C@@](C)(O)Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23	687	2
1111642	predicted	3.00196103530974	5.19875488044405	enhancer	molregno	1111642	COC(=O)C1=CN(C=C(C1c2cc(OC)c(OC)cc2OC)C(=O)OC)c3ccc(OC)cc3	4124	4
131176	predicted	3.07588603124208	5.10144166559043	enhancer	molregno	131176	NC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O	783	3
602273	predicted	3.76724672386526	5.10645562987658	enhancer	molregno	602273	[Na+].CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2ccc(F)cc2)(O[C@H]1[C@@H](O)[C@H](O)CNC(=O)c3ccc(Cl)cc3)C(=O)[O-]	3630	2
472005	predicted	3	5.15716208640256	enhancer	molregno	472005	Cc1cc(NC(=O)CN2CCCCC2)c3cc(NC(=O)Nc4ccc(C)c(Cl)c4)ccc3n1	3404	2
1159568	predicted	4.33637815077426	3.269106872654	inhibitor	molregno	1159568	OC(=O)CCNc1sc2CCCCc2c1Cc3nnc(SCC(=O)NNC(=O)CCl)n3NC(=O)c4ccccc4	7535	3
1334302	predicted	4.30375	3.28869951295144	inhibitor	molregno	1334302	CN1CCCC1CCN(C\C(=C\c2ccc(F)cc2F)\C)C(=O)c3ccc4OCOc4c3	8478	2
1073607	predicted	3	6.318585451141	enhancer	molregno	1073607	Cl.CCOC(=O)COc1cccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)c1	7170	2
229040	predicted	3.08195824773499	4.99386522185814	enhancer	molregno	229040	OC(=O)COCCN1CCN(CC1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3	330	3
5994	predicted	3.1558372271794	5.24831171402766	enhancer	molregno	5994	Fc1ccc2c(ccn2C3CCN(CCN4CCCc5ccccc5C4=O)CC3)c1	1040	3
125882	predicted	3.10614805086087	5.19860762367209	enhancer	molregno	125882	CC1(C)CCC(C)(C)c2cc(ccc12)C3=Cc4ccccc4C5=NCCN35	1593	2
1242745	predicted	3	5.59748923382549	enhancer	molregno	1242745	Cc1ccc(OCCN2CCC2(C)C(=O)NCc3cccc4ccccc34)cc1	7892	4
805666	actual	3	5.06963592814139	enhancer	molregno	805666	COc1ccc(cc1)C(CNC(=O)Cc2ccc(cc2)c3ccccc3)N(C)C	6590	6
1558299	predicted	3	5.50059757866422	enhancer	molregno	1558299	COc1cccc(c1)c2ccccc2CN3CCN(CC3)c4ccccc4OC	9201	2
1558300	predicted	3	5.01089354049821	enhancer	molregno	1558300	COc1ccc(cc1)c2ccccc2CN3CCN(CC3)c4ccccc4OC	9201	2
1558298	predicted	3.00762624842678	5.01089354049821	enhancer	molregno	1558298	COc1ccccc1N2CCN(Cc3ccccc3c4ccccc4OC)CC2	9201	2
415407	predicted	3.0835935881534	5.91574680205678	enhancer	molregno	415407	COc1ccc2C[C@H]3N(C)CC[C@@]4(Cc5[nH]c6ccccc6c5C[C@@]34O)c2c1OC	902	4
1617268	predicted	4.5771849020328	2.67830962920561	inhibitor	molregno	1617268	COc1nc(\C=C\C(=O)O)cnc1c2cc(c(O)cc2C)C34CC5CC(CC(C5)C3)C4	8045	4
1168718	predicted	3	5.38878970201276	enhancer	molregno	1168718	COC(=O)N1CCN2Cc3c(C[C@H]2C1)c4cc(OC)c(OC)cc4c5cc(OC)ccc35	7567	5
7046	predicted	3.17310978429427	4.9938354526525	enhancer	molregno	7046	OC(=O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(C2=O)c3ccccc3)cc1	258	2
1111996	actual	3	5.15806815492241	enhancer	molregno	1111996	CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc3ccc4C=CC(=O)Oc4c3	4397	2
873586	actual	3	8.99995656838041	enhancer	molregno	873586	CCOc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OCC)cc1NC(=O)c3occc3	5259	13
948646	actual	5.211	2.00043451177402	inhibitor	molregno	948646	O=C(NCC(N1CCN(CC1)c2ccccc2)c3cccnc3)OCc4ccccc4	5155	8
321927	predicted	3.11531965719348	5.09692586538893	enhancer	molregno	321927	Cc1ccc2c(OCCN3CCN(CN4OC5=CCC(=O)C=C5C=C4)CC3)cccc2n1	2505	5
1114207	actual	5.088	2.00043451177402	inhibitor	molregno	1114207	COc1ccc(cc1)N2CCN(CC2)C(=O)CCNC(=O)CN3C=Cc4ccccc4C3=O	7297	1
2069637	predicted	3.17882947061435	5.01424353990866	enhancer	molregno	2069637	CN1C(=O)N(C(=C(NC(=O)c2c(C)c(O)c(C)c3CC(C)(C)Oc23)C1=O)N)c4ccc(C)cc4	11430	2
908520	actual	3	5.26884531229258	enhancer	molregno	908520	Cc1ccc2nc(O)c(CN(Cc3nnnn3Cc4ccccc4)C5CCCC5)cc2c1	5258	11
268846	predicted	3	5.34414756691866	enhancer	molregno	268846	CN(C)CCN1C(=O)N2c3ccccc3c4nn(CCN5CCCC5)c6ccc(C1=O)c2c46	154	2
1747999	predicted	3.15153879786368	5.11848494806681	enhancer	molregno	1747999	CC(C)Oc1ccc(cc1NC(=O)c2cnccn2)N3CCN(Cc4ccccc4[N+](=O)[O-])CC3	9723	3
2031945	predicted	3.25463999983221	5.33947107094871	enhancer	molregno	2031945	C1CN(CCN1)c2ccc(Nc3ncc4c5ccncc5n(C6CC7CCC6C7)c4n3)nc2	7554	3
1140764	predicted	3.07163897484598	5.18918072913412	enhancer	molregno	1140764	CNc1nc(cc(n1)c2ccc3c(N)n[nH]c3c2)N4C[C@H](CC[C@H]4C)C(=O)Nc5ccccc5	7451	9
620806	predicted	4.3443241307182	3.19512070643518	inhibitor	molregno	620806	C[C@@H]1COCCN1c2nc(nc(n2)c3ccc(NC(=O)Nc4cccnc4)cc3)N5C[C@@H]6C[C@H]5CO6	4315	4
707527	predicted	4.36012471108583	3.13643170077772	inhibitor	molregno	707527	O=C(Nc1ccc(cc1)c2nc(nc(n2)N3C4CCC3COC4)N5CCOCC5)Nc6cccnc6	4315	6
603422	predicted	4.67052779343064	3.09070385492816	inhibitor	molregno	603422	CC(C)CC(=O)c1c(O)c(Cc2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c(O)c(C=O)c1O	1269	4
996809	actual	3	5.10473535052001	enhancer	molregno	996809	COc1cc(\C=C\2/CC\C(=C/c3ccc(OCCO)c(OC)c3)\C2=O)ccc1OCCO	4737	21
351650	predicted	3.33456108182239	5.23573214449748	enhancer	molregno	351650	COc1ccc(\C=C\C(=C\C(=O)\C=C\c2ccc(OC)c(OC)c2OC)\O)c(OC)c1OC	2713	3
1495847	predicted	3.11880927771128	5.76289684572767	enhancer	molregno	1495847	COc1cc2[C@H](OC(=O)C)[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c2cc1OC	602	2
546731	predicted	3.26518149778809	5.07040993577193	enhancer	molregno	546731	Cl.CN(CCCCCCOc1ccc2c(nccc2c1)c3ccc(Br)cc3)CC=C	145	2
101720	predicted	3.11410622803514	5.07040993577193	enhancer	molregno	101720	CN(CCCCCCOc1ccc2c(nccc2c1)c3ccc(Br)cc3)CC=C	145	3
1705036	predicted	4.783	2.72853833990079	inhibitor	molregno	1705036	Cl.Cl.Cl.Cl.Cc1c(cc(c2ccccn2)n1C)C(=O)NCCCN3CCN(CC3)c4cccc(Cl)c4Cl	4483	5
328711	predicted	3.26134876605258	5.15493644753133	enhancer	molregno	328711	CC(C)(C)c1ccc(CN2CCC(CC2)\N=C\3/C=C(O)Oc4ccc(Cl)cc34)cc1	2541	2
497788	predicted	3.05814775449116	4.99557316072509	enhancer	molregno	497788	Clc1cccc(c1)N2CCN(CCCCN3C(=O)C[C@H](NC(=O)c4ccccc4)C3=O)CC2	3559	3
973582	actual	3	6.00479888288177	enhancer	molregno	973582	COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc4ccccc4Cl)c(O)nc2cc1OC	5414	11
541871	predicted	3.13623136744836	5.3156648040124	enhancer	molregno	541871	COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCCOc4cccc(F)c4F)c2c1.OC(=O)C(=O)O	3896	2
533113	predicted	3.13623136744836	5.3156648040124	enhancer	molregno	533113	COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCCOc4ccc(F)cc4F)c2c1.OC(=O)C(=O)O	3896	3
538758	predicted	3.02332391754669	5.3156648040124	enhancer	molregno	538758	COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCCOc4cc(F)cc(F)c4)c2c1.OC(=O)C(=O)O	3896	3
102555	predicted	4.79421968632009	3.11644690708064	inhibitor	molregno	102555	[Na+].CC(C)c1nn(c2ccccc2)c(c1CCC(O)C[C@@H](O)CC(=O)[O-])c3ccc(F)cc3	2038	2
877260	actual	3	5.10473535052001	enhancer	molregno	877260	CC(C)n1cc(CN2CCC(CC2)C(=O)Nc3ccc(Oc4ccccc4F)cc3)cn1	4823	9
1819698	predicted	3.42469447951629	5.2397264545812	enhancer	molregno	1819698	CC1=CC(=O)N(C[C@H](N)[C@@H]2CC[C@H](CC2)NCc3ncc4OCC(=O)Nc4n3)c5cc(F)ccc15	9938	2
930049	actual	3	5	enhancer	molregno	930049	NCCCC[C@@H]1NC(=O)c2cc(cc(I)c2SC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N)[N+](=O)[O-]	5741	8
1149381	predicted	3.15036032708455	5.46644676233322	enhancer	molregno	1149381	C1CCN2CCC[C@@H](C=C3c4ccccc4CCc5ccccc35)[C@H]2C1	7503	3
1177743	predicted	3.21056269369941	5.03862935161845	enhancer	molregno	1177743	C1Cc2ccccc2C(NC34CC5CC(CC(C5)C3)C4)c6ccccc16	7635	3
572465	predicted	3.13928995974545	5.16654739590183	enhancer	molregno	572465	COc1ccc2CN(C)CC[C@@]34C=C[C@@H](C[C@@H]3Oc1c24)OP(=O)(OCCO)Oc5ccc(cc5)[N+](=O)[O-]	4024	7
1470035	predicted	3	5.09286164027778	enhancer	molregno	1470035	Cc1ccc(cc1)[C@H]2C3=C(CC(C)(C)CC3=O)Nc4nc5CCCCc5c(N)c24	8915	2
385725	predicted	3.80455602777845	5.06619237738598	enhancer	molregno	385725	CN1C(=O)NC(=C(Cc2ccccc2)C1=O)N3CCC(CCc4ccccc4)CC3	2934	2
1819816	predicted	4.38375	2.22600812240026	inhibitor	molregno	1819816	NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3oc(cn3)c4ccccc4	9950	3
520581	predicted	3.42091579519823	5.00871852283837	enhancer	molregno	520581	O=C(NN1CCCCC1)c2ccc3Oc4ccccc4C(=Nc3c2)C5CCCCC5	3691	2
2019057	predicted	4.54346968632009	2.95027338436255	inhibitor	molregno	2019057	CCc1ccccc1C(=O)Nc2ccc(Cn3nc(CC)c(CC(=O)O)c3CC)cc2	11041	2
2019049	predicted	4.54346968632009	2.95027338436255	inhibitor	molregno	2019049	CCc1nn(Cc2ccc(NC(=O)c3ccc(C)cc3C)cc2)c(CC)c1CC(=O)O	11041	2
884381	actual	3	5.54967192186827	enhancer	molregno	884381	CCCc1ccc(OCc2oc(cc2)C(=O)N3CCN(CC3)c4ccccn4)c(OC)c1	4829	23
957639	actual	3	5.78837041556533	enhancer	molregno	957639	O=C(NC1CCCc2ccccc12)C3CCN(CC3)S(=O)(=O)c4ccc5NC(=O)CCc5c4	5660	8
1006516	actual	3	5.30756086282294	enhancer	molregno	1006516	CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)NNC(=O)COc3cc(C)ccc3C(C)C	6374	5
812191	actual	3	5.86530142610254	enhancer	molregno	812191	CC(C)CC(NS(=O)(=O)c1ccc2N(C)C(=O)Oc2c1)C(=O)N3CCC(=CC3)c4ccccc4	5148	6
945951	actual	3	5.32735893438633	enhancer	molregno	945951	CCCn1c(CN(Cc2ccccc2)Cc3ccccc3)nc4N(C)C(=O)N(C)C(=O)c14	362	16
779439	predicted	4.6455	3.68272358630834	inhibitor	molregno	779439	CCN(CCCNC(=O)CN1N=Cc2c(C1=O)n(C)c3ccccc23)c4cccc(C)c4	6276	2
1011955	actual	3	5.12240640009291	enhancer	molregno	1011955	COc1ccc(cc1OC)C(N2CCN(Cc3ccccc3)CC2)c4sc5nc(C)nn5c4O	6948	5
1680576	actual	6.122	2.00043451177402	inhibitor	molregno	1680576	Cn1cnnc1SCc2ccc(cc2)C(=O)N\N=C(/CCC(=O)O)\c3ccc(cc3)C(C)(C)C	5140	7
1206014	predicted	5.73635013392567	3.03864609751679	inhibitor	molregno	1206014	Cn1cnnc1SCc2ccc(cc2)C(=O)N\N=C(\CCC(=O)O)/c3ccc(cc3)C(C)(C)C	5140	2
2031844	predicted	3	5.10716605207423	enhancer	molregno	2031844	CC(Cc1ccc(cc1)C#Cc2ccc(cc2)C(C)(C)C)NC(=O)C3CC3	11065	2
1147653	predicted	3.01541702083384	5.1515697988175	enhancer	molregno	1147653	CCN(CC)CCOc1ccc2C(=O)c3c(oc4cc(OC)ccc34)C(C)(C)c2c1	7480	2
626774	predicted	3	5.22616856581908	enhancer	molregno	626774	CSc1ccc(cc1)c2csc(n2)C3=C(C)[C@@H]4CC[C@@H](C)[C@@H]5CC[C@@]6(C)OO[C@@]45[C@H](O3)O6	4361	2
121508	predicted	3	5.30215532709154	enhancer	molregno	121508	COc1ccc(cc1)S(=O)(=O)NCCCCc2cc(C(=O)O)c3ccc(ccc23)C(C)C	855	3
1831621	predicted	3.07784270725055	5.36012868109383	enhancer	molregno	1831621	Cl.Clc1ccc(cc1)C2CC3(CCNC2C(C3)c4ccc(Cl)cc4)N5CCCCC5	2788	4
575212	predicted	3	5.03955527771458	enhancer	molregno	575212	CN1CCC2(CC(C1C(C2)c3ccc(Cl)cc3)c4ccc(Cl)cc4)N5CCCC5	2788	4
364160	predicted	3.1109351328682	5.36012868109383	enhancer	molregno	364160	Clc1ccc(cc1)C2CC3(CCNC2C(C3)c4ccc(Cl)cc4)N5CCCCC5	2788	5
507788	predicted	3.11277193160317	5.36012868109383	enhancer	molregno	507788	Clc1ccc(cc1)[C@@H]2CC3(CCNC2[C@@H](C3)c4ccc(Cl)cc4)N5CCCCC5	2788	4
558425	predicted	3.17613087275278	5.30123617904965	enhancer	molregno	558425	Clc1ccccc1C(N2[C@H]3CC[C@H]2CC(C3)C4CCCCN4)c5ccccc5Cl	3860	4
548274	predicted	3.15107526975295	5.44204084101687	enhancer	molregno	548274	Cl.CCOc1cccc2[C@@H]([C@H](CCc12)N3CCCC3)N(C)C(=O)Cc4ccc(Cl)c(Cl)c4	1462	3
1425365	predicted	3.15077692561725	5.00232552928264	enhancer	molregno	1425365	OC(=O)Cc1ccccc1N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2	8781	5
569905	predicted	3	5.13110691787068	enhancer	molregno	569905	COc1ccc(cc1)n2cc(CCCC(=O)NCCN3CCN(CC3)c4cccc(Cl)c4Cl)nn2	3990	3
1982842	predicted	3	5.29330584856825	enhancer	molregno	1982842	COc1cc2CC(=O)N(C3CCCCC3)C(c4ccc(Cl)cc4)c2cc1OC(C)C	11262	3
223473	predicted	3	5.33365880614309	enhancer	molregno	223473	C[C@@H]1CC[C@H]2[C@@H](CCCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)CO[C@@H]4O[C@@]5(C)CC[C@@H]1[C@@]24OO5	1053	2
964641	actual	3	5.06963592814139	enhancer	molregno	964641	CN(C1CCCCC1)C(=O)c2sc3ncnc(N4CCN(CC4)c5ccccc5F)c3c2C	2859	13
2042737	predicted	4.80628491229497	3.83269252359409	inhibitor	molregno	2042737	COc1ccc(CN2CCN(CC2)c3nc4cnc(cc4nc3NC5CC5)C(=O)N(C)C)c(F)c1.OC(=O)C(F)(F)F	11316	2
1787046	predicted	3.09167094737698	5.40672464707587	enhancer	molregno	1787046	CN(C)[C@@]1(CC[C@@]2(CCCc3c2[nH]c4ccccc34)CC1)c5ccccc5	9978	3
114117	predicted	3.15576946698909	5.18106482917112	enhancer	molregno	114117	CC(C)c1cccc(C(C)C)c1NC(=O)NCCc2cccc3ccccc23	898	2
113128	predicted	3.15576946698909	5.18106482917112	enhancer	molregno	113128	CC(C)c1cccc(C(C)C)c1NC(=O)NCCc2ccc3ccccc3c2	898	2
429083	predicted	3	5.08872744105795	enhancer	molregno	429083	CCCCCCCCCc1ccc(cc1)C(=O)Nc2cnc3ccccc3c2	3290	2
1444983	predicted	3.07563320066477	5.21531774803303	enhancer	molregno	1444983	COc1ccc2c(C)c(oc2c1)C(=O)N(CCCN3CCCCC3)c4ccccc4	8841	8
291059	predicted	4.97975488653438	2.21629850302315	inhibitor	molregno	291059	CC(C)C[C@H](N1Cc2ccccc2C[C@H](NC(=O)[C@H](S)Cc3ccccc3)C1=O)C(=O)O	858	2
1022698	predicted	3.00414520842367	5.0936546909656	enhancer	molregno	1022698	Cc1cc(C)cc(NC(=O)c2cnn(c3ccc(C)c(C)c3)c2C4CCNCC4)c1	4949	7
1819820	predicted	4.48323500216801	3.23881242338048	inhibitor	molregno	1819820	NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3c[nH]c(n3)c4ccccc4	9950	3
1827167	predicted	4.48323500216801	3.23881242338048	inhibitor	molregno	1827167	NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3nc(c[nH]3)c4ccccc4	9950	2
193214	predicted	3.04589389945009	5.23562180191258	enhancer	molregno	193214	C[C@H](Cc1ccccc1)[C@H](C(=O)C)C(=C)CC[C@]23O[C@H](c4nnn[nH]4)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
646331	predicted	4.40798467228835	2.39844258567952	inhibitor	drug	PALOSURAN SULFATE	Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c4ccccc4n1.OS(=O)(=O)O	4415	4
974986	predicted	3.05736595448275	5.22681658803284	enhancer	molregno	974986	COc1ccccc1N2CCN(CC2)C(=O)NC3=CN(CC(C)C)C(=O)c4ccccc34	6884	4
751633	actual	3	6.19497660321606	enhancer	molregno	751633	CCOC(=O)C1CCCCN1C(=O)CCc2c(C)nc3cc(nn3c2C)c4ccccc4	5125	14
1036106	actual	3	5.86530142610254	enhancer	molregno	1036106	Cc1cc(C)cc(c1)N(CC(=O)N2CCN(CC2)c3ccccc3)S(=O)(=O)c4c(C)onc4C	4691	13
809592	actual	3	8.99995656838041	enhancer	molregno	809592	COc1ccc(NC(=O)CC2N(CCN3CCOCC3)C(=S)N(Cc4ccccc4)C2=O)cc1	972	5
94543	predicted	3.03270451869154	6.03560184507161	enhancer	molregno	94543	COc1ccc(CN(Cc2cccc(c2)C(=O)N[C@@H](CCSC)C(=O)O)Cc3c[nH]cn3)cc1	704	3
1109188	actual	3	5.52476288915489	enhancer	molregno	1109188	CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C3=NN(CC)C(=O)c4ccccc34	7213	8
1411629	predicted	3.07285564502217	5.61592336272866	enhancer	molregno	1411629	CS(=O)(=O)N1[C@@H]([C@@H](CO)[C@@H]2CN3C(=CC=C(C4=CCCCC4)C3=O)[C@H]12)C(=O)NCc5ccncc5	1210	2
1010182	actual	3	8.99995656838041	enhancer	molregno	1010182	CCOc1ccc(cc1)N(CC(=O)N2CCN(CC2)c3ccccc3)S(=O)(=O)c4c(C)onc4C	4691	10
686565	predicted	3	5.88953485978996	enhancer	molregno	686565	NC(=O)C1CCN(CC1)c2nc(cc3cnccc23)c4ccnc(NC5CCCCC5)c4	4495	2
2031380	predicted	4.4437329612694	3.6116661840067	inhibitor	molregno	2031380	CCN1CCN(CC1)C(=O)Cc2ccc(cc2)c3cc4N=CN(C)C(=O)c4c(NC5CC5)n3	10920	2
768244	actual	4.791	2.00043451177402	inhibitor	molregno	768244	CCN(C(=O)CN1CCN(CC1)c2ccccc2O)C3=C(N)N(Cc4ccccc4)C(=O)NC3=O	5309	5
970667	predicted	4.77820714285714	3.00956982361746	inhibitor	molregno	970667	CCN(C(=O)CN1CCN(CC1)c2ccc(O)cc2)C3=C(N)N(Cc4ccccc4)C(=O)NC3=O	5309	23
300690	predicted	3	5.07621715011393	enhancer	molregno	300690	CCC(N1C=CN=C(NCCn2cccn2)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc3ccccc3	2347	6
2031989	predicted	3.25463999983221	5.33947107094871	enhancer	molregno	2031989	CC1CN(CC(C)N1)c2ccc(Nc3ncc4c5ccncc5n(C6CCCC6)c4n3)nc2	11260	2
1736248	predicted	3.25192719992118	5.32074042128821	enhancer	molregno	1736248	CC1CCC(CC1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24	9632	9
1736249	predicted	3.2755140187846	5.32525411153447	enhancer	molregno	1736249	C[C@@H]1CC[C@H](CC1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24	9632	9
1736252	predicted	3.29926661379086	5.31068001354523	enhancer	molregno	1736252	C[C@@H]1CC[C@H](CC1)n2c3cnccc3c4cnc(Nc5ccc(nc5)N6CCNCC6)nc24	9632	8
2035367	predicted	3	5.26799557212417	enhancer	molregno	2035367	CCN1CCN(CC1)c2ccc(Nc3ncc4c5ccncc5n(C6CCCC6)c4n3)nc2	9632	3
2031953	predicted	3.19221529365335	5.33947107094871	enhancer	molregno	2031953	C(C1CCCCC1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24	11272	3
2031955	predicted	3.06242470617885	5.22534705041269	enhancer	molregno	2031955	C1CCCC(CC1)n2c3cnccc3c4cnc(Nc5ccc(cn5)N6CCNCC6)nc24	9632	3
2035364	predicted	3.25463999983221	5.33947107094871	enhancer	molregno	2035364	CC1(C)CN(CCN1)c2ccc(Nc3ncc4c5ccncc5n(C6CCCC6)c4n3)nc2	11260	2
2031992	predicted	3.3502210973297	5.33947107094871	enhancer	molregno	2031992	CNC1CCN(CC1)c2ccc(Nc3ncc4c5ccncc5n(C6CCCC6)c4n3)nc2	9632	2
2031984	predicted	3.19221529365335	5.11593634459539	enhancer	molregno	2031984	NCC1CCCN(C1)c2ccc(Nc3ncc4c5ccncc5n(C6CCCC6)c4n3)nc2	11243	2
2031977	predicted	3.19221529365335	5.11593634459539	enhancer	molregno	2031977	NCC1CCN(CC1)c2ccc(Nc3ncc4c5ccncc5n(C6CCCC6)c4n3)nc2	9632	2
620807	predicted	4.32852355035056	3.61688779443578	inhibitor	molregno	620807	C[C@@H]1COCCN1c2nc(nc(n2)c3ccc(NC(=O)Nc4cccnc4)cc3)N5CCOC[C@H]5C	4316	4
1286420	predicted	3	5.74575534382785	enhancer	molregno	1286420	COC(=O)\C\1=C\C2OC2\C(=C\C3OC(=O)C(=C)C3C(OC(=O)C(C)(O)C(C)OC(=O)C)C1OC(=O)C)\C	458	14
193254	predicted	3.00228787452803	5.23562180191258	enhancer	molregno	193254	C[C@H](Cc1ccccc1)[C@H](C(=O)C)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
183204	predicted	3.05481420680673	5.04805881323476	enhancer	molregno	183204	C[C@@H](Cc1ccccc1)[C@@H](OC(=O)C)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
44095	predicted	3.02855104066738	5.12690618582068	enhancer	molregno	44095	C[C@H](Cc1ccccc1)[C@H](OC(=O)C)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
107288	predicted	3.00228787452803	5.15751987103511	enhancer	molregno	107288	C[C@H](Cc1ccccc1)[C@H](OC(=O)C)C(=C)CCC23OC(C(=O)O)C(O)(C(=O)O)C(O2)([C@H](O)[C@H]3O)C(=O)O	70	3
1763193	predicted	4.4435	3.33536477175357	inhibitor	molregno	1763193	OC(=O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCc4ccc(O)cc4)[C@H]5C=C[C@@H]1[C@@H]2[C@@H]35	9901	3
1995215	predicted	3.08860015272013	5.36420386782296	enhancer	molregno	1995215	C[C@H](NC(=O)OCC1CC1)c2ccc(O[C@@H]3CCN(C3)c4ncnc(OCC5CC5)c4F)cc2	11057	2
1753611	predicted	3	5.45016760679489	enhancer	molregno	1753611	CC(C)(C)C1CCN2C[C@H]3c4ccccc4CCc5cccc([C@@H]2C1)c35	9767	2
1594348	predicted	4.8275	3.72216607781448	inhibitor	molregno	1594348	[Br-].CC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c3ccccc3)c4ccccc4)C2	3876	2
18170	predicted	3	5.29617893808656	enhancer	molregno	18170	CCN1CCN(CC1)C2=Nc3ccc(cc3CC=C2c4ccccc4)C(C)C.OC(=O)\C=C\C(=O)O	1389	2
299986	predicted	3.0664901929208	5.43924269217428	enhancer	molregno	299986	COc1ccccc1N2CCN(Cc3ccn(c3)c4c(C)cc(C)cc4C)CC2	2343	2
802488	actual	5.354	2.00043451177402	inhibitor	molregno	802488	CC(C)c1ccc(NC2CCCN(C2)C(=O)CCN3Cc4ccccc4C3=O)cc1	6707	5
1624123	predicted	5.877	3.47131464260701	inhibitor	molregno	1624123	O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)[C@@H]3C[C@H]3c4cccnc4	9500	3
706381	predicted	4.50584941235771	3.13135932489335	inhibitor	molregno	706381	O=C1NCc2ccc(OCCCCN3CCN(CC3)c4cccc5CCCc45)cc12	4565	4
706615	predicted	4.33353159814653	2.93931562193699	inhibitor	molregno	706615	O=C1NCc2ccc(OCCCN3CCN(CC3)c4cccc5CCCCc45)cc12	4565	4
832219	actual	3	5	enhancer	molregno	832219	Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)CCC(=O)NC3CCCc4ccccc34	6417	3
794382	actual	3	5.03476210625921	enhancer	molregno	794382	CN1CCN(CC1)S(=O)(=O)c2cc(ccc2C)c3nnc(N4CCCCC4)c5ccccc35	6090	9
580435	predicted	3.05705760127255	5.69057110434789	enhancer	molregno	580435	COc1cccc(NC(=O)Nc2ccc(OCCN3CCCCC3)c(c2)c4ccnn4C)c1	4064	3
900091	predicted	3.35141790293855	5.50019554007722	enhancer	molregno	900091	COc1ccc(cc1)N(CC(=O)N2CCN(CC2)c3ccccc3)S(=O)(=O)c4c(C)nn(C)c4C	4691	3
1279252	predicted	3	5.2776568985435	enhancer	molregno	1279252	CCOC(=O)\C=C\C(=O)N(CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C(=O)C	858	2
2024833	predicted	4.32227573016202	3.70370594366255	inhibitor	molregno	2024833	CN(C)C(=O)c1cc2cnc(Nc3ccc(nn3)N4CC5CCC(CC4=O)N5)nc2n1C6CCCC6	10929	3
2024795	predicted	4.45936723410717	3.59307688927297	inhibitor	molregno	2024795	CN(C)C(=O)c1cc2cnc(Nc3ccc(nn3)C(=O)N4CC5CCC(C4)N5)nc2n1C6CCCC6	10929	3
622314	predicted	3.18753063169585	5.27268174055081	enhancer	molregno	622314	CCCCN1C(=O)c2ccccc2c3cc4c(cc13)C(C)(C)CCC4(C)C	4320	3
146577	predicted	3.1991781748238	5.08217181841944	enhancer	molregno	146577	C[C@@H](Cc1ccccc1)\C=C(\CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O)/CNC(=O)C	70	2
146662	predicted	3.1991781748238	5.08217181841944	enhancer	molregno	146662	C[C@H](Cc1ccccc1)\C=C(\CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O)/CNC(=O)C	70	2
1995735	predicted	3.41975	5.28797142460704	enhancer	molregno	1995735	CC(C)[C@H]1CN2CCC[C@H]2CN1C(=O)N3Cc4c(NC(=O)c5ccc(F)cc5F)n[nH]c4C3(C)C	11165	2
414713	predicted	3.02300066962833	5.05182119480971	enhancer	molregno	414713	CCNC(=O)C(C)(CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c2cc(ccc2N)C(F)(F)F	3127	3
1079364	actual	6.358	2.00043451177402	inhibitor	molregno	1079364	CN(C)CCNC(=O)C(=O)NCC(N1CCN(CC1)c2ccc(F)cc2)c3ccc4OCOc4c3	7308	5
282087	predicted	3.29367868255672	5.2992291284179	enhancer	molregno	282087	C[C@H]1C2Cc3ccc(Nc4ccc(C)cc4)cc3[C@@]1(C)CCN2CC5CC5	242	4
1733970	predicted	3.01900820351743	5.45010443954349	enhancer	molregno	1733970	CC1CCN(CCCOc2ccc3CCC(=O)N(Cc4ccccc4)c3c2)CC1	9618	2
178583	predicted	4.3402579768077	3.04217227156812	inhibitor	molregno	178583	C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc5ccccc5O	989	3
179247	predicted	4.45961133897666	3.60278654329127	inhibitor	molregno	179247	C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CCC2C(=O)Nc5ccc(O)cc5	989	3
1733856	predicted	4.52029489039562	4.02414799998245	inhibitor	molregno	1733856	CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(C(=O)N)c(N[C@H]5CCOC5)c4	7438	5
1035037	actual	3	4.98262590393058	enhancer	molregno	1035037	COCc1oc(CN2CCC(CC2)n3nccc3NC(=O)CCCc4ccccc4)cc1	7019	2
1733554	predicted	3.03700085000121	5.57002888650769	enhancer	molregno	1733554	CCN(CC)CCCOc1ccc(NC(=O)c2cc(nn2C)c3ccc(OC)cc3)cc1	9649	2
244173	predicted	3.00408549022863	5.14070711909522	enhancer	molregno	244173	CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc3c(C)cc(O)cc3C	429	5
1097266	actual	5.222	2.00043451177402	inhibitor	molregno	1097266	CN(C)c1ccc(CNC(=O)C2CCN(CC2)S(=O)(=O)c3ccc4NC(=O)CCCc4c3)cc1	5660	6
2016767	predicted	4.29560882275559	3.00553551657645	inhibitor	molregno	2016767	O=C(N1CCOCC1)c2nn(C3CN(CCC4CCOCC4)C3)c5c2CS(=O)(=O)c6ccccc56	10947	9
1704838	predicted	4.32969791666666	3.91627458002776	inhibitor	molregno	1704838	Cl.Cl.CCCc1nc(N(C)C)c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]4(O)C(=C3C(=O)c2c1O)O)O	47	5
126494	predicted	4.48331616237	3.49785810038644	inhibitor	molregno	126494	Cc1cc(C)c(NC(=O)N(Cc2cccc(c2)c3nn[nH]n3)C4CCCCCC4)c(C)c1	2071	2
1974157	predicted	3.19684797677964	5.20238713150964	enhancer	molregno	1974157	COC[C@H]1CCN(C1)c2nc(cc3N=CN(C)C(=O)c23)c4ccc(cc4)N5CCN(C)CC5	10938	2
2031381	predicted	4.4437329612694	2.70222976130035	inhibitor	molregno	2031381	CCN1CCN(CC1)C(=O)Cc2ccc(cc2)c3cc4N=CN(C)C(=O)c4c(NC(C)C)n3	10920	2
167434	predicted	4.33425	3.77034443274445	inhibitor	molregno	167434	CCOC(=O)NC(CC(=O)N1CCC(Cn2c(C)nc3cnccc23)CC1)c4ccc(N)cc4	2238	2
177957	predicted	4.73576752667457	3.462899492377	inhibitor	molregno	177957	O=C(CCCOc1ccc2N=C3NC(=O)CN3Cc2c1)N(CCn4ccnc4)C5CCCCC5	780	7
44632	predicted	3.1991781748238	5.23562180191258	enhancer	molregno	44632	C[C@H](Cc1ccccc1)[C@H](OC(=O)C)C(=C)CC[C@]23O[C@H](CO)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
182468	predicted	3.02984432433519	5.13201451178204	enhancer	molregno	182468	C[C@@H](Cc1ccccc1)[C@@H](OC(=O)C)C(C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
367281	predicted	3	4.99398814420194	enhancer	molregno	367281	CC(=O)O[C@H]1C[C@@H](COCC=C)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c4cocc4	2527	2
714235	predicted	3	5.15634105954493	enhancer	molregno	714235	Cl.CCOCCCN1C(=O)N(C)C(=O)c2c1cc(N3CCC[C@@](C)(N)C3)n2Cc4cc(F)ccc4Cl	4635	4
706533	predicted	3	5.02474303017851	enhancer	molregno	706533	CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC2(CC2)c3cncc(CC(C)(C)C)c3	4573	3
2040703	predicted	3.03367464347437	5.16547467324017	enhancer	molregno	2040703	Nc1ncc(cc1OCC2CC2)c3cc(C4CCN(CC4)C5COC5)n(n3)C6CCC(F)(F)C6	11291	2
1423224	predicted	4.60761004749556	3.42680529994852	inhibitor	molregno	1423224	CCCCCCCNC(=O)Oc1ccc2N(C)C3N(CCc4ccccc34)Cc2c1	8754	2
1005911	actual	6.17	2.00043451177402	inhibitor	molregno	1005911	CCN(CCCNC(=O)C1CCC(=O)N1Cc2ccc(C)cc2)c3cccc(C)c3	6243	5
855372	actual	4.995	2.00043451177402	inhibitor	molregno	855372	COc1ccc(cc1)N2CCN(CC2)C(=O)CCNC(=O)c3ccc(cc3)C(C)(C)C	6503	11
161112	predicted	4.34543214239036	3.2911796010897	inhibitor	molregno	161112	Cl.CC(CC(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c2ccccc2)CC(C)(C)C	662	3
161112	predicted	4.34543214239036	3.2911796010897	inhibitor	molregno	161112	Cl.CC(CC(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c2ccccc2)CC(C)(C)C	662	3
865067	predicted	4.44051580889328	2.9191238371736	inhibitor	molregno	865067	COc1ccc(cc1)N2CCN(CCCNC(=O)C3COc4ccc(OC)cc4C3)CC2	7067	5
862111	predicted	3.03145013906628	4.9935458339375	enhancer	molregno	862111	CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(c2)S(=O)(=O)NC3=NCCCCC3)cc1	6993	9
519821	predicted	4.63553801006633	3.27654960975105	inhibitor	molregno	519821	C[C@@H](OC(C)(C)C)[C@H](NC(=O)c1ccccc1NC(=O)Nc2c(C)cc(C)cc2C)C(=O)O	3757	2
1586314	predicted	3.11410622803514	5.2971205239078	enhancer	molregno	1586314	O=C(Cc1ccc(cc1)c2ccccc2)NNC(=S)NCCCCC3CCCCC3	9352	3
2076636	predicted	3.03949258284729	5.07462489528544	enhancer	molregno	2076636	CC1CN(Cc2cccc(c2)C(=N)N)C(=O)N(C1)C3CCN(Cc4ccccc4)CC3	11481	7
1210855	predicted	3	5.26083489010247	enhancer	molregno	1210855	CCc1nc2ccc(cn2c1N(C)CCC(C)C)C(=O)N3CCN(CC3)C(=O)c4occc4	7873	2
2083835	predicted	3.06320232147054	5.09307693641395	enhancer	molregno	2083835	CCCCc1cc(cc(C(=O)NC2CCCCCC2)c1OC)c3ccccc3	11548	3
2083837	predicted	3.06600854176007	5.09307693641395	enhancer	molregno	2083837	CCCCc1cc(cc(C(=O)N[C@@H]2CC[C@H](C)CC2)c1OC)c3ccccc3	11548	3
2083836	predicted	3.0344073810248	5.09307693641395	enhancer	molregno	2083836	CCCCc1cc(cc(C(=O)N[C@@H]2CC[C@@H](C)CC2)c1OC)c3ccccc3	11548	3
933131	actual	3	5.03476210625921	enhancer	molregno	933131	CCOC(=O)C1(Cc2ccccc2C)CCCN(Cc3cc(OC)c(O)c(OC)c3)C1	6346	12
1246156	predicted	3.04209659225388	5.01555953119079	enhancer	molregno	1246156	CC(C)N(C(C)C)C(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=O)C(CC(=O)NC3CC3)C1	7893	2
2006400	predicted	4.70747718523608	3.52768689335924	inhibitor	molregno	2006400	CCCS(=O)(=O)NCc1ccc2CCC(C(Cc3ccccc3)c2c1)N4CCOCC4	11230	2
225017	predicted	4.82979429152938	2.05063102645544	inhibitor	molregno	225017	CC(C)CN([C@@H](CCCCNC(=O)Cc1ccccc1)C(=O)O)S(=O)(=O)c2ccc(C)cc2	2170	2
841492	predicted	3.00363383541017	5.31720644112189	enhancer	molregno	841492	CCN(C(C)C)c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1	6180	9
947541	actual	5.042	2.00043451177402	inhibitor	molregno	947541	CCN(CC)c1ccc(CN(C2CCS(=O)(=O)C2)C(=O)c3cc(OC)c(OC)c(OC)c3)cc1	5418	6
992238	actual	3	5.14017870316504	enhancer	molregno	992238	CCOc1cc(N=C(S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)c3ccccc3	5189	6
805944	actual	6.71	2.00043451177402	inhibitor	molregno	805944	CN1CCN(CCCNC(=O)c2ccc3SCCN(Cc4ccc(C)cc4)c3c2)CC1	5535	12
1995697	predicted	3.04360602492206	5.03766614495811	enhancer	molregno	1995697	CCc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N4C[C@@H]5CCCN5C[C@@H]4C)C3(C)C	11165	2
1140766	predicted	3.0230658352384	5.2625821159182	enhancer	molregno	1140766	CNc1nc(cc(n1)c2ccc3c(N)n[nH]c3c2)N4C[C@H](CC[C@H]4C)C(=O)NC5CCCCC5	7451	34
1798591	predicted	3	5.11892257490336	enhancer	molregno	1798591	CCCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c4cocc4	2527	2
1001410	actual	5.245	2.00043451177402	inhibitor	molregno	1001410	CCN(CC)c1ccc(CN2CCC(CC2)C(=O)NCc3ccc(C)cc3)cc1.OC(=O)C(=O)O	6451	9
375667	predicted	4.552908081185	4.90260084387993	both	molregno	375667	CN(C)CCCCNc1cc(nc2ccccc12)c3ccccc3NCCN(C)C	2864	2
955056	actual	6.167	2.00043451177402	inhibitor	molregno	955056	CCN(CC)c1ccc(CNc2nc3ccccc3n2CCN4CCCCC4)cc1	5031	27
1115506	actual	3	5.03476210625921	enhancer	molregno	1115506	Cc1c(oc2CCc3cn(CC(=O)NCCCN4CCCCC4)nc3c12)C(=O)N5CCCC5	4904	3
12616	predicted	3	5.13536368713441	enhancer	molregno	12616	CC(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCCSCCc2ccc(cc2)[N+](=O)[O-]	332	2
1321226	predicted	4.45909941235771	3.75995167039889	inhibitor	molregno	1321226	Cl.ClCCN(CCCl)c1ccc(CNCCCNCc2ccc(cc2)N(CCCl)CCCl)cc1	8438	5
2058208	predicted	4.34187624842678	4.24061489385	inhibitor	molregno	2058208	Clc1cc(OC2CCN(CC2)C3CCC3)ccc1C(=O)NC4CCN(CC4)C5CCC5	2499	2
591304	predicted	4.98618111666578	2.65511921587276	inhibitor	molregno	591304	CC(C)CCC(CCC(C)C)N1CCC(F)(F)[C@H](CC(=O)O)[C@H]1c2ccc(cc2)C(F)(F)F	4192	7
410268	predicted	4.32866947671937	3.53486383768529	inhibitor	molregno	410268	CC(C)N1CCC(CC1)Oc2ccc(cc2)C(CCN(C)C)Oc3ccccc3	3100	3
410267	predicted	4.32866947671937	2.77184950124991	inhibitor	molregno	410267	CN(C)CCC(Oc1cccc(OCCCN2CCCCC2)c1)c3ccccc3	3033	3
410265	predicted	4.32866947671937	2.77184950124991	inhibitor	molregno	410265	CN(C)CCC(Oc1ccccc1)c2cccc(OCCCN3CCCCC3)c2	3033	3
410266	predicted	4.32866947671937	2.95411992102105	inhibitor	molregno	410266	CN(C)CCC(Oc1ccc(OCCCN2CCCCC2)cc1)c3ccccc3	3033	3
401982	predicted	4.32587106975343	2.77184950124991	inhibitor	molregno	401982	CN(C)CCC(Oc1ccccc1)c2ccc(OCCCN3CCCCC3)cc2	3033	5
1430011	predicted	4.58912905244657	3.77585447841488	inhibitor	molregno	1430011	CCCCCN1C=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)C(=C1C)C5CC5	8816	3
1167907	predicted	3	5.3432230187455	enhancer	molregno	1167907	COC1=CC(=N/C/1=C\c2ccc(CCCCCCCCCCCN)[nH]2)c3ccc[nH]3	7579	2
905113	actual	3	8.99995656838041	enhancer	molregno	905113	CCCCc1ccc(NC(=O)CSC2=NC(=O)N(CCN(CC)CC)C3=C2CCC3)cc1	6632	9
1972766	predicted	3.58543937264017	5.27212383741008	enhancer	molregno	1972766	CC(C)C[C@H](NC(=O)c1ccc(cc1)N2CCN(C)CC2)C(=O)N3C[C@@H](C)[C@H]4OCC(=O)[C@@H]34	10982	2
1972769	predicted	3.58543937264017	5.27212383741008	enhancer	molregno	1972769	CC(C)C[C@H](NC(=O)c1ccc(cc1)N2CCN(C)CC2)C(=O)N3C[C@H](C)[C@H]4OCC(=O)[C@@H]34	10982	2
1972767	predicted	3.58543937264017	5.27212383741008	enhancer	molregno	1972767	CC[C@H](C)[C@H](NC(=O)c1ccc(cc1)N2CCN(C)CC2)C(=O)N3C[C@@H](C)[C@H]4OCC(=O)[C@@H]34	10982	2
779523	predicted	3.06209424083898	5.17924655374881	enhancer	molregno	779523	CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN3C(=O)NC4(CCCCC4C)C3=O	6940	4
1583202	predicted	3.23259101796465	5.4539997041529	enhancer	molregno	1583202	C\C=C(/C=O)\[C@H]1[C@@H](OC(=O)C)[C@H]2O[C@]23[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C	9337	3
649902	predicted	4.59188008140819	2.11609949686531	inhibitor	drug	HALOROSELLINIC ACID	C[C@H]([C@@H](O)[C@H](O)\C=C(/C)\C(=O)O)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3\C(=C/C[C@H]12)\C(=O)O	1317	2
93150	predicted	4.54401474929706	2.11609949686531	inhibitor	molregno	93150	C[C@@H]([C@@H](O)[C@@H](O)\C=C(/C)\C(=O)O)C1=CC[C@@]2(C)C[C@@H]3[C@H](C)CC[C@@H]3\C(=C/C[C@H]12)\C(=O)O	1317	2
145719	predicted	4.3045719741796	4.36812568522467	inhibitor	molregno	145719	CCCNCCCCNCC1CCN(CC1)C(=O)Cc2cccc3ccccc23	549	5
145671	predicted	4.3045719741796	3.72621842977536	inhibitor	molregno	145671	CC(C)NCCCCNCC1CCN(CC1)C(=O)Cc2cccc3ccccc23	549	5
1117236	predicted	3	8.99995656838041	enhancer	molregno	1117236	CCCN(CCC)CCNC(=O)Cn1cc2CCc3oc(C(=O)N4CCCC4)c(C)c3c2n1	4904	2
1412049	predicted	3	8.00865795285011	enhancer	molregno	1412049	CCCCN(C)CCCNC(=O)Cn1cc2CCc3oc(C(=O)N4CCCC4)c(C)c3c2n1	4904	2
1011857	actual	3	8.99995656838041	enhancer	molregno	1011857	CCCCN(CC)CCNC(=O)Cn1cc2CCc3oc(C(=O)N4CCCC4)c(C)c3c2n1	4904	9
428094	predicted	3.13163903998606	5.38819570872334	enhancer	molregno	428094	CC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](Cc3ccccc3)NC1=O	461	3
12702	predicted	3.05149429630902	5.13536368713441	enhancer	molregno	12702	CCN(CCc1cccs1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2.CC(=O)O	332	2
345695	predicted	4.8305	3.47159611893623	inhibitor	molregno	345695	CC(C)N(C\C=C\C(=C\C(=O)O)\C)c1cc(cc2c1CCC2(C)C)C(C)(C)C	2658	4
2058417	predicted	3.02808693023385	5.41936271039164	enhancer	molregno	2058417	CCN(CCCCCCCCc1cccc(OC)c1)Cc2ccccc2OC	11402	3
345852	predicted	4.33425	3.71319562319135	inhibitor	molregno	345852	CCCN(C\C=C\C(=C\C(=O)O)\C)c1cc(cc2c1CCC2(C)C)C(C)(C)C	2658	4
345436	predicted	4.33425	3.25087014212789	inhibitor	molregno	345436	CCCN(C\C=C\C(=C\C(=O)O)\C)c1cc2c(cc1C)C(C)(C)CCC2(C)C	2657	4
1446469	predicted	3.07674507137167	5.35259515533372	enhancer	molregno	1446469	CCOC(=O)C(CCCOc1cccc(OCCN2CCCC2)c1C(=O)CC)C(=O)OCC	8847	5
1941461	predicted	3.12309456777402	5.50019554007722	enhancer	molregno	1941461	CC1(C)CC1C(=O)N\C(=C/CCCCCCC[N+](C)(C)Cc2ccccc2)\C(=O)[O-]	1800	2
1055579	predicted	4.39676513852273	3.21000917132938	inhibitor	molregno	1055579	CN1CCN(CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1	7077	2
1055596	predicted	4.43988305422087	3.13644440628198	inhibitor	molregno	1055596	CN1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1	7077	2
46057	predicted	3	5.05019134528751	enhancer	molregno	46057	NC(=N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c2n[nH]c(N)n2)C(=O)N[C@@H](Cc3cccs3)C(=O)N	733	2
1384595	predicted	3.20645265806385	5.84811001608037	enhancer	molregno	1384595	CC(C)[C@@H]1CC[C@@H](CC1)N2CCC3(CC2)[C@@H]4CNC[C@@H]4CN3c5ccccc5	1924	5
1543477	predicted	3.14213293910238	5.23445353311716	enhancer	molregno	1543477	CO[C@H](CC\C(=C\C=C\CC\C=C/[C@H](CSC(=O)[C@@H]1C[C@@H]1C)NC(=O)C)\C)CC=C	552	17
1446468	predicted	3.05750003432472	6.98065144567454	enhancer	molregno	1446468	CCOC(=O)C(CCCOc1cccc(OCCN(CC)CC)c1C(=O)CC)C(=O)OCC	8847	3
1951683	predicted	3.18215230123312	5.05881775042522	enhancer	molregno	1951683	Clc1ccc(CCNCCC(=O)N(CCNCCN2CCCC2)C3CCCCC3)cc1Cl	10764	2
558311	predicted	3.01150033481416	5.05067633732912	enhancer	molregno	558311	CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(=N)N	461	2
2076155	predicted	4.30354525022	4.94109739266036	both	molregno	2076155	Oc1cccc(CN(CCN2CCCCC2)CC3CCCN(C3)C4CCCC4)c1	11479	3
685677	predicted	3.01157089318982	5.0719417857814	enhancer	molregno	685677	CNCCCOc1cc2nc(nc(NC3CCN(C)CC3)c2cc1OC)N4CCCN(C)CC4	4485	5
1242762	predicted	3	5.16905607940481	enhancer	molregno	1242762	COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCCN)N4CCCN(C)CC4	4485	5
11385	predicted	4.809	2.8282866698881	inhibitor	molregno	11385	CC(C)N(CCC(CCN(C)C1CCCCC1)(C(=O)N)c2ccccc2)C(C)C	2185	2
43965	predicted	4.35725066962833	3.94957676398098	inhibitor	molregno	43965	[Na+].CCCCCCCCCCCCCCCCN(CC)c1ccc(cc1)C(=O)[O-]	620	3
43380	predicted	4.50303162053404	3.11654027248629	inhibitor	molregno	43380	CCCCCCCCCCCCCCCCCN(C)c1ccc(cc1)C(=O)O	620	2
43966	predicted	4.4196146631799	3.88131762503023	inhibitor	molregno	43966	CCCCCCCCCCCCCCCCN(CC)c1ccc(cc1)C(=O)O	620	2
377498	predicted	3	5.27962259805811	enhancer	molregno	377498	CC(C)C[C@H](NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CC1CCC1)C(=O)C(=O)N	2095	3
204694	predicted	3	6.72538273174369	enhancer	molregno	204694	CC(C)CN(CCCN1CCN(CCCNCc2ccc(Cl)cc2)CC1)CC(C)C	929	3
382105	predicted	3.19684797677964	5.37473072458781	enhancer	molregno	382105	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	139	2
1064398	predicted	3.11620249530776	5.43525848934914	enhancer	molregno	1064398	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCOCN)C(=O)NCC(=O)O	5	2
690317	predicted	3.68820833333334	5.69894399252586	enhancer	molregno	690317	CCCCCCOCCC12CC3CC(C1)CC(CCOP(=O)([O-])OCC[N+](C)(C)C)(C3)C2	1959	3
432561	predicted	3.2903939362477	5.17070235815488	enhancer	molregno	432561	[Cl-].CCOC(=O)C[C@@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCO[N+](=O)[O-]	3259	3
143301	predicted	3.31238004405356	5.3133944475295	enhancer	molregno	143301	CCCCCCCCCCCCCCC(CN(CC)CC)NC(=O)OC(C)(C)C	1891	4
1365661	predicted	3	5.54135592845138	enhancer	molregno	1365661	ClC1=C(Sc2cccc3ccccc23)C(=O)C(=C(Sc4cccc5ccccc45)C1=O)Cl	8639	5
487585	predicted	5.0135700580495	3.36411281552886	inhibitor	molregno	487585	Oc1cc(O)c2C(=O)c3c(O)c(cc(O)c3Oc2c1)c4c(O)cc5Oc6c(O)ccc(O)c6C(=O)c5c4O	540	4
33849	predicted	3	5.08244877418523	enhancer	molregno	33849	CN(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c2cnc3ccccc3c2c4ccccc4	1745	2
563411	predicted	4.34670765131667	4.03578245325564	inhibitor	molregno	563411	COc1c2CCc3cc4C=NNC(=O)c4c(O)c3c2c(O)c5C(=O)c6cc(O)c(C)c(O)c6C(=O)c15	3838	2
35865	predicted	4.2888200580495	2.94877047038116	inhibitor	molregno	35865	COc1c2CCc3cc4C(O)OC(=O)c4c(O)c3c2c(O)c5C(=O)c6cc(O)c(C)c(O)c6C(=O)c15	1850	2
563427	predicted	4.9055700580495	3.96658216889884	inhibitor	molregno	563427	COc1c2CCc3cc(C(=O)O)c(C(=O)O)c(O)c3c2c(O)c4C(=O)c5cc(O)c(C)c(O)c5C(=O)c14	3836	2
401519	predicted	4.5416891672659	2.29699516161206	inhibitor	molregno	401519	COc1ccc(cc1)C(C2=C(O)c3ccccc3OC2=O)C4=C(O)c5ccccc5OC4=O	221	3
430761	predicted	4.52203491229497	2.43453923514419	inhibitor	molregno	430761	COc1cccc(c1)C(C2=C(O)c3ccccc3OC2=O)C4=C(O)c5ccccc5OC4=O	221	2
173957	predicted	3	5.00214444788617	enhancer	molregno	173957	CN1C(=C(c2ccccc2)c3ccccc3C1=O)COCc4cc(cc(c4)C(F)(F)F)C(F)(F)F	1729	2
1028016	predicted	4.42243750585394	2.55967964404497	inhibitor	molregno	1028016	Cc1ccc(cc1)C2C3=C(O)c4ccccc4C3=Nc5nn(c(O)c25)c6ccccc6	4726	17
926131	predicted	4.43428497858057	2.53160851800476	inhibitor	molregno	926131	Cc1cccc(c1)C2C3=C(O)c4ccccc4C3=Nc5nn(c(O)c25)c6ccccc6	4726	29
945144	predicted	4.41442141922795	2.54533954498436	inhibitor	molregno	945144	Cc1ccccc1C2C3=C(O)c4ccccc4C3=Nc5nn(c(O)c25)c6ccccc6	4726	17
752413	actual	3	5.26884531229258	enhancer	molregno	752413	COc1ccc(cc1)c2csc(n2)\C(=C\Nc3cc4oc5ccccc5c4cc3OC)\C#N	5300	6
210701	predicted	4.82009797677964	2.55639527919367	inhibitor	molregno	210701	OC(=O)COc1cccc(c1)c2ocnc2c3nc(c4ccccc4)c([nH]3)c5ccccc5	2252	2
210278	predicted	5.8315	2.67830962920561	inhibitor	molregno	210278	OC(=O)COc1cccc(c1)c2[nH]ncc2c3oc(c4ccccc4)c(n3)c5ccccc5	2252	2
232095	predicted	4.31305139122389	2.49840455064742	inhibitor	molregno	232095	C[C@@]12O[C@@H](C[C@@]1(O)C(=O)O)n3c4ccccc4c5c6C(=O)NCc6c7c8ccccc8n2c7c35	1989	12
1003006	actual	3	5.41017446508905	enhancer	molregno	1003006	CC(=O)Nc1ccc(cc1)S(=O)(=O)[N-]C2=C(C(=O)c3ccccc3C2=O)[n+]4ccn(c4)c5ccccn5	6161	20
1003006	actual	3	5.41017446508905	enhancer	molregno	1003006	CC(=O)Nc1ccc(cc1)S(=O)(=O)[N-]C2=C(C(=O)c3ccccc3C2=O)[n+]4ccn(c4)c5ccccn5	6161	20
1003006	actual	3	5.41017446508905	enhancer	molregno	1003006	CC(=O)Nc1ccc(cc1)S(=O)(=O)[N-]C2=C(C(=O)c3ccccc3C2=O)[n+]4ccn(c4)c5ccccn5	6161	20
1165462	predicted	3	5.12553516066906	enhancer	molregno	1165462	O=C(NC1CC1)c2cccc3[nH]c(nc23)c4n[nH]c5ncc(cc45)c6cncc7ccccc67	7560	2
684717	predicted	3.21058300332811	5.32652914901911	enhancer	molregno	684717	Fc1cc2nc([nH]c2cc1C(F)(F)F)N3CCC4(CC3)C(N(C4=O)c5cccc(Cl)c5)c6ccccn6	4461	3
2076027	predicted	3	5.2509891212155	enhancer	molregno	2076027	CC1(C)CC(=O)C2=C(C1)N3N(C2c4cc5ccccc5nc4Cl)C(=O)c6ccccc6C3=O	11467	2
682632	predicted	3.03203588227556	5.23857564611535	enhancer	molregno	682632	C[C@@H](Oc1cc(sc1C(=O)N)n2cnc3cc(ccc23)c4ccnc(N)c4)c5ccccc5C(F)(F)F	4460	5
1248279	predicted	4.2815	3.42948303089991	inhibitor	molregno	1248279	OC(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c4ccccc4F)c5ccccc15	1844	3
887109	actual	3	6.99563519459755	enhancer	molregno	887109	Fc1cccc(CN2C(=O)N(Cc3ccc(cc3)C(=O)NCc4occc4)C(=O)c5sccc25)c1	5488	11
1366625	predicted	4.61575	2.56875745374911	inhibitor	molregno	1366625	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C\c3ccc(OCc4cccc(F)c4)cc3)\C2=O	7080	3
588653	predicted	3.15086451761952	5.25420079675644	enhancer	molregno	588653	Cc1cc(I)ccc1N2C(=O)C3C4c5ccccc5C(CO)(C3C2=O)c6ccccc46	4098	2
567648	predicted	4.40687298229013	3.82275468138462	inhibitor	molregno	567648	CC(C(=O)O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccc5ccccc5c4	1677	2
455653	predicted	3.50944445445172	5.38976770028238	enhancer	molregno	455653	NC1=C(C#N)C(C2=C(CC(CC2=O)c3ccccc3)O1)c4ccc5ccccc5c4	3536	2
455652	predicted	3.50944445445172	5.38976770028238	enhancer	molregno	455652	NC1=C(C#N)C(C2=C(CC(CC2=O)c3ccccc3)O1)c4cccc5ccccc45	3536	2
139338	predicted	4.83900066962833	2.05063102645544	inhibitor	molregno	139338	OC(=O)CN1C(=O)c2ccccc2Nc3ccc(OCc4cccc5ccccc45)cc13	1103	3
2015702	predicted	4.37361501711983	2.93250449352055	inhibitor	molregno	2015702	[Na+].Cc1c(ncc2ccccc12)N(Cc3cc4ccccc4s3)S(=O)(=O)c5ccc(cc5)C(=O)[O-]	11070	2
219662	predicted	4.305026464948	2.71946500824669	inhibitor	molregno	219662	CCc1ccnc(c1)C(=O)Nc2cc3ccccc3cc2Oc4ccc(C(=O)O)c(c4)C(=O)O	426	3
143278	predicted	4.30178063169585	5.16689360166798	both	molregno	143278	Oc1ccc(cc1)C(=O)NC2CNCC2OC(=O)c3cc(O)c4C(=O)c5c(O)cccc5C(=O)c4c3	1436	5
539013	predicted	3.89177216579511	5.176589313097	enhancer	molregno	539013	Nc1ccc(cc1)c2nc3cc(Oc4ccc5[nH]c(nc5c4)c6ccc(N)cc6)ccc3[nH]2	1422	4
1531090	predicted	3.8527864353722	5.16000333917863	enhancer	molregno	1531090	Nc1ccc2[nH]c(nc2c1)c3ccc(Oc4ccc(cc4)c5nc6ccc(N)cc6[nH]5)cc3	1422	2
797407	predicted	4.99470961034197	2.61938219733893	inhibitor	molregno	797407	OC(=O)C(O)(c1ccc(cc1)c2ccccc2)c3ccc(cc3)c4ccccc4	6969	3
859222	predicted	3.00764485247763	5.37041994911231	enhancer	molregno	859222	Cc1ccc(cc1)C(=O)OC2=CC(=CC(=O)c3c(C)oc(C)c23)c4ccc5OCOc5c4	6225	8
780382	predicted	3.01334796749067	5.6260513029091	enhancer	molregno	780382	Cc1oc(C)c2C(=CC(=CC(=O)c12)c3ccc4OCOc4c3)OC(=O)c5ccccc5C	6225	8
854977	actual	3	8.99995656838041	enhancer	molregno	854977	[Cl-].Clc1ccc(cc1)c2c[n+](CC(=O)N3c4ccccc4Sc5ccccc35)c6CCCn26	5611	7
1415721	predicted	3	5.04763801489988	enhancer	molregno	1415721	Clc1cccc(CNc2ccn3nc(cc3n2)c4cccc(OCc5ccccc5)c4)c1	8685	3
2086945	predicted	4.29519735525744	3.06459534174871	inhibitor	molregno	2086945	NC1=NC2(CO1)c3cc(NC(=O)c4ccc(Cl)cn4)ccc3Oc5ccc(cc25)C6=CCCOC6	11583	2
586315	predicted	3.25126507825676	5.25118008155709	enhancer	molregno	586315	CC(=O)N(Cc1ccc(F)cc1)C2=C(NCc3ccccc3)C(=O)c4ccccc4C2=O	1685	34
1948358	predicted	4.5349314217177	3.02937475549458	inhibitor	molregno	1948358	CNC(=O)c1ccc(cc1OC)c2cc(F)c3ncc(Cc4ccc5ncccc5c4)n3c2	10753	2
398911	predicted	3.0853646631799	5.9303985118955	enhancer	molregno	398911	COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccncc4)c5ccc(cc5)S(=O)(=O)C	1714	2
1688750	actual	3	5	enhancer	molregno	1688750	O=C(CNc1ccc2ccccc2c1)N\N=C\c3ccc(OC(=O)\C=C\c4occc4)cc3	6156	12
1441241	predicted	3.02300066962833	5.19822842351246	enhancer	molregno	1441241	COc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CCN4C(=O)c5cccc(OC)c5C4=O	6740	2
2009881	predicted	3.22533241658433	5.13018437222985	enhancer	molregno	2009881	OC(=O)C1(CC1)NC(=O)c2ncc3N(Cc4ccccc4)C(=O)C(=Cc3c2O)c5ccccc5	11045	2
707406	predicted	4.28970488772663	2.68449200355086	inhibitor	molregno	707406	Cc1ccccc1n2nc(C)c(c3ccc4nccnc4c3)c2Nc5ccccc5C(=O)O	4559	4
1177764	predicted	3.19221529365335	5.09826294459174	enhancer	molregno	1177764	CN1C(=O)N(C)c2c(C1=O)c(c3ccccc3)n4c2C(N(N=O)c5ccccc45)c6oc(C)cc6	7640	2
1752961	predicted	4.51866978449048	2.00043451177402	inhibitor	molregno	1752961	COc1ccc2c(CCc3c2cc(c4ccccc4)n3c5ccc(O)c(c5)C(=O)O)c1	9678	2
1582633	predicted	4.528	2.32777686382339	inhibitor	molregno	1582633	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C/c3ccccc3OCc4ccccc4)\C2=O	7080	2
359400	predicted	4.34525580367635	2.72943306698889	inhibitor	molregno	359400	CCN(C(COc1ccc(cc1)C(=O)O)c2ccccc2)c3ccc(cc3Cl)C(O)(C(F)(F)F)C(F)(F)F	2753	3
432074	predicted	3.21717686209276	5.20276873415134	enhancer	molregno	432074	CCC(=O)C1=C(c2ccccc2)c3cc(Cl)ccc3C(=O)N1Cc4ccc(cc4)S(=O)(=O)C	3271	2
2008346	predicted	4.33425	2.24274549930289	inhibitor	molregno	2008346	FC(F)(F)c1ccc(cc1)C2=CC(=O)N(C=C2)c3ccc4c5C6CCCN6CCc5[nH]c4c3	10891	2
249618	predicted	3.10614805086087	5.22877164486724	enhancer	molregno	249618	CNCc1ccccc1n2nc(cc2C(=O)Nc3ccc(cc3F)c4ccccc4S(=O)(=O)C)C(F)(F)F	2157	4
2012008	predicted	3.04974250108401	5.06250633261641	enhancer	molregno	2012008	COC(=O)c1ccc2c(nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Nc5cccc(OC(F)(F)F)c5F)c2c1)C(=O)C	11142	2
513851	predicted	3	5.23862165659153	enhancer	molregno	513851	COc1ccc(cc1)C2=NC(C(=C(C)N2)C(=O)Nc3ccc4[nH]ncc4c3)c5ccc(F)cc5	3634	3
1069951	predicted	3.04577270783024	5.00233229198555	enhancer	molregno	1069951	OC(=O)C1CN(Cc2ccc(c(F)c2)c3oc4cc(Cc5ccccc5)ccc4c3)C1	7121	3
1064184	predicted	3.02797702029625	4.99489288336938	enhancer	molregno	1064184	OC(=O)C1CN(Cc2ccc(c(F)c2)c3oc4ccc(Cc5ccccc5)cc4c3)C1	7121	7
1064183	predicted	3.111908081185	5.00233229198555	enhancer	molregno	1064183	OC(=O)C1CN(Cc2ccc(cc2F)c3oc4ccc(Cc5ccccc5)cc4c3)C1	7121	3
1292359	predicted	3	5.13861445643886	enhancer	molregno	1292359	O=C(CN(c1ccccc1)c2ccccc2)N3C4C=CC=CC4c5ccccc35	8276	3
189336	predicted	4.30766808333535	2.9538433524191	inhibitor	molregno	189336	Cc1cc2ncn(C\C=C/3\c4ccccc4OCc5ccc(cc35)C(=O)O)c2cc1C	2267	2
190058	predicted	4.40687298229013	2.9538433524191	inhibitor	molregno	190058	Cc1ccc2c(ncn2C\C=C\3/c4ccccc4COc5ccc(cc35)C(=O)O)c1C	2267	2
79240	predicted	3	5.17153913549279	enhancer	molregno	79240	COC(=O)C(NC(=O)c1cc(nc2cc(OC)ccc12)c3ccccc3)c4ccccc4	931	2
998704	actual	3	5.90799732148669	enhancer	molregno	998704	CC(=O)Nc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c3ccccc3)C(=O)O)cc1	5289	5
306507	predicted	3.00381312421339	5.04249187550972	enhancer	molregno	306507	CC(C)N1CCn2c3c(C1)cccc3c4c5C(=O)NC(=O)c5c6c7ccccc7[nH]c6c24	2394	7
2086811	predicted	4.33295543727976	3.35550244712421	inhibitor	molregno	2086811	Cc1ccc(NC(=O)c2cc(Cl)cc(c2)C(F)(F)F)cc1OC3CCN(CC3)C(=O)c4cccnc4	11576	4
475623	predicted	3	5.24839625870941	enhancer	molregno	475623	CN(C)c1cccc(OCC(=O)NC(c2cccc(F)c2)c3cc(Cl)c4cccnc4c3O)c1	3668	2
1491960	predicted	4.46565739610867	2.32777686382339	inhibitor	molregno	1491960	COc1cc(ccc1OCC(=O)O)C2CC(=NN2C(=O)Cc3ccccc3)c4ccc(Cl)cc4	8988	2
498333	predicted	4.59440862598641	2.80269630011766	inhibitor	molregno	498333	Cl.OC(=O)[C@]1(C[C@H]1c2ccccc2)N(CCn3cncn3)S(=O)(=O)c4ccc(cc4)c5ccc(Cl)cc5	3575	2
210089	predicted	4.57120549708373	3.23440101998663	inhibitor	molregno	210089	Nc1ccc2OC(=COc2c1)C(=O)N3CCN(CC3)C(c4ccc(F)cc4)c5ccc(F)cc5	1184	2
1845883	predicted	3.83113310251581	5.46142879033138	enhancer	molregno	1845883	Fc1cc(F)c(cc1F)C(=O)N(Cc2cccnc2)C3CCN(Cc4cccc(c4)C#N)CC3	3253	5
1203632	predicted	4.37540689764929	3.61281100384099	inhibitor	molregno	1203632	FC(F)(F)c1cccc(c1)C(=O)NC2CCN(CC2)C(c3ccc(cc3)C#N)c4cccnc4	7737	2
1514489	predicted	3.0967081245046	5.29622582161845	enhancer	molregno	1514489	FC(F)(F)c1ccc(cc1)c2ccc(OCc3nnc(SC4CCCC4)n3c5cccnc5)cc2	9074	3
957047	predicted	3.00455581028084	5.32217130577874	enhancer	molregno	957047	COC(=O)c1ccc(cc1)[C@H]2Nc3ccc(cc3[C@H]4C=CC[C@@H]24)S(=O)(=O)Nc5ccc(F)cc5	5217	8
613694	predicted	4.34257329415718	3.52324916169493	inhibitor	molregno	613694	C[C@H]1CN(CCN1C(=O)c2ccc3cc[nH]c3c2)C(=O)c4ccc(c(F)c4)c5ccncc5	4272	3
1526629	predicted	3	5.03110610534966	enhancer	molregno	1526629	COc1ccc(cc1)C(=O)CSc2nnc(c3ccc(OC)cc3)c(n2)c4ccc(OC)cc4	9116	2
1299373	actual	5.431	2.00043451177402	inhibitor	molregno	1299373	COc1ccc(\C=N\NC(=O)c2[nH]c3ccc(C)cc3c2c4ccccc4)c(C(=O)O)c1OC	4933	11
1981927	predicted	3.03121235308943	5.09390296183803	enhancer	molregno	1981927	O=C(N1CC2CN(CC2C1)c3cnc4ccccc4n3)c5ccccc5c6cccnc6	11284	3
1403809	predicted	3	5.23833968379867	enhancer	molregno	1403809	COc1ccc(OC)c(CN2C(c3ccccc3C2=O)c4nnnn4c5ccc6OCCOc6c5)c1	8684	3
734178	actual	3	5.34748739690298	enhancer	molregno	734178	Cc1ccc(cc1)c2noc(CSc3nnc(CCc4ccccc4)n3c5ccccc5)n2	5181	16
712293	predicted	3.03367464347437	5.1999692076386	enhancer	molregno	712293	COc1c(C(=C2C(=O)c3ccccc3C2=O)\C=C(/C)\N4CCCC4)c(O)cc5occc15	4602	2
148441	predicted	3.1703747667599	5.03136836693923	enhancer	molregno	148441	COC1=CC(=O)c2c(C1=O)c(COC(=O)Cc3ccc(cc3)c4ccccc4)c(C)n2C	1905	3
1278640	predicted	4.3655	2.09936732530484	inhibitor	molregno	1278640	CC(C)(CNC(=O)c1ccc2ccccc2c1O)CC3=C(O)C(=O)c4ccccc4C3=O	8033	3
424822	predicted	3	5.05521292965962	enhancer	molregno	424822	COc1ccc2c(c1)c(CCNC(=O)c3ccc(Cl)cc3)c(C)n2Cc4ccc(Br)cc4	3161	2
1971019	predicted	3.00520205884824	5.48356443723239	enhancer	molregno	1971019	COc1cc2CCN(C)C3Cc4cc5OCOc5cc4c(c1OCc6ccc(Br)cc6)c23	2652	53
299844	predicted	3.12514489529399	5.3588188043449	enhancer	molregno	299844	CC(C)(C)N(Cc1ccccc1)C(=O)Cc2c(nc3c(Cl)cc(Cl)cn23)c4ccc(Cl)cc4	2345	18
2011845	predicted	3	5.170471600335	enhancer	molregno	2011845	COC(=O)c1ccc2c(cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc4cccc(Cl)c4F)c2c1)C(=O)C	11142	2
914940	actual	3	8.99995656838041	enhancer	molregno	914940	CCOC(=O)C1=C(CP(=O)(c2ccccc2)c3ccccc3)NC(=O)NC1c4ccc(Cl)cc4	4901	9
90179	predicted	3	5.19287027292947	enhancer	molregno	90179	Fc1ccc(cc1)C(=C2CCN(CCN3N=C4C=CC=CN4C3=O)CC2)c5ccc(F)cc5	879	7
952889	actual	3	8.99995656838041	enhancer	molregno	952889	CN(C)CCCN(C(=O)c1ccc(cc1)C(=O)c2ccccc2)c3nc4ccc(F)cc4s3	5694	15
650351	predicted	3.07686017797421	5.88686387018794	enhancer	molregno	650351	CS(=O)(=O)c1ccc(OCc2ccccc2)c(c1)C(=O)N3CCN(CC3)c4ccc(cc4F)C#N	4456	3
1991279	predicted	3.23553449047312	5.29420403921947	enhancer	molregno	1991279	Fc1ccc(cc1)n2ccc3cc(ccc23)C(=O)N4CC(C4)N5CCN(CC5)C(=O)c6nccs6	10977	2
1620754	predicted	3.09167094737698	5.12981079691959	enhancer	molregno	1620754	OC(=O)\C=C\C(=O)O.C(N1CCC(=CC1)c2ccccc2)c3cn(c4ccccc4)c5ccccc35	9490	3
6273	predicted	3.10614805086087	5.11210669218917	enhancer	molregno	6273	C(Cc1ccc(cc1)C2=Cc3ccccc3C4=NCCCN24)c5ccccc5	1494	2
609284	predicted	4.3952310108136	2.50280441187732	inhibitor	molregno	609284	CN1CC[C@@]23[C@H]4Cc5cc(cnc5[C@@H]2Oc6c(O)ccc(C[C@@H]14)c36)c7ccccc7	280	5
323876	predicted	4.39950553501017	2.47817775005779	inhibitor	molregno	323876	CN1CCC23[C@H]4Cc5cc(cnc5[C@@H]2Oc6c(O)ccc(CC14)c36)c7ccccc7	280	4
1326526	predicted	3.00364533290333	4.9827338093314	enhancer	molregno	1326526	COc1ccc(cc1)C2C3CCc4ccccc4C3=NN2S(=O)(=O)c5cccc(C(=O)O)c5OC	8294	3
613631	predicted	4.33425	3.3866174110792	inhibitor	molregno	613631	C[C@H]1CN(CCN1C(=O)c2ccc3cc[nH]c3c2)C(=O)c4ccc(cc4)c5cccnc5	4272	2
613566	predicted	4.33425	3.00491942297848	inhibitor	molregno	613566	C[C@H]1CN(CCN1C(=O)c2ccc3cc[nH]c3c2)C(=O)c4ccc(cc4)c5ccccn5	4272	2
613565	predicted	4.33425	3.06859535528907	inhibitor	molregno	613565	C[C@H]1CN(CCN1C(=O)c2ccc3cc[nH]c3c2)C(=O)c4ccc(cc4)c5ccncc5	4272	2
613500	predicted	4.33425	2.91134245685361	inhibitor	molregno	613500	C[C@H]1CN(CCN1C(=O)c2ccc3cc[nH]c3c2)C(=O)c4ccc(nc4)c5ccccc5	4272	2
1792089	predicted	4.46077314456484	3.27430811513919	inhibitor	molregno	1792089	COc1ccc2c(NC3(CCN(CC3)C(=O)c4cccc5ncccc45)c6cccn26)c1	9944	3
1792088	predicted	4.46077314456484	3.96409451469764	inhibitor	molregno	1792088	COc1ccc2c(NC3(CCN(CC3)C(=O)c4ccc5ncccc5c4)c6cccn26)c1	9944	4
1792091	predicted	4.47846448637498	3.655803050597	inhibitor	molregno	1792091	COc1ccc2c(NC3(CCN(CC3)C(=O)c4ccc5cccnc5c4)c6cccn26)c1	9944	3
823161	actual	3	5.21260809288144	enhancer	molregno	823161	O=C(COc1ccccc1)N2CCN(CC2)c3nnc(c4ccccc4)c5ccccc35	4796	14
145394	predicted	3.07784270725055	6.32697712783945	enhancer	molregno	145394	NC[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26	2116	9
1033942	actual	3	5.17609125905568	enhancer	molregno	1033942	COc1cc(OC)c(cc1OC)c2nnc3N(CCc4ccccc4)C(=O)c5ccccc5n23	6208	6
748206	actual	3	5.01737409606942	enhancer	molregno	748206	CCCc1cc(NC2=C(C)N(C)N(C2=O)c3ccccc3)n4c5ccccc5nc4c1C#N	5446	16
628456	predicted	3.01143937264017	5.25553558295119	enhancer	molregno	628456	OCC(O)Cn1cc(c2ccnc3[nH]ccc23)c(n1)c4ccc(NC(=O)Nc5ccccc5)cc4	4371	4
711979	predicted	4.2939047367176	3.40583352994568	inhibitor	molregno	711979	CCOC(=O)c1c(nn(c2cccc(NN=C(C(=O)C)C(=O)C)c2)c1c3ccccc3)C(=O)Nc4nnc(s4)S(=O)(=O)N	4596	3
114318	predicted	3.17631469164825	5.01950444574794	enhancer	molregno	114318	COc1ccc2c(Cc3c(Cl)cncc3Cl)nncc2c1OCCCCCc4ccccc4	51	6
1428566	predicted	5.308	3.64553068835944	inhibitor	molregno	1428566	Clc1cccc(N2CCN(Cc3ccc(Oc4ccc5CCC(=O)Nc5c4)cc3)CC2)c1Cl	3196	2
2093242	predicted	3.04945436768266	5.19354214099794	enhancer	molregno	2093242	CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(F)c(C)c3Cl)c4cccc(c4)C(=O)O	9777	2
2093253	predicted	3.12487768644415	5.31486465194721	enhancer	molregno	2093253	CN1CCN(CC1)c2cc(ccc2NC(=O)c3ccc(F)c(C)c3Cl)c4ccc(cc4)C(=O)O	9777	2
2093243	predicted	3.04945436768266	5.19354214099794	enhancer	molregno	2093243	CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccc(F)c(C)c3Cl)c4ccc(cc4)C(=O)O	9777	2
797810	predicted	3	5.24161582886272	enhancer	molregno	797810	OC(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1N3CCN(CCOc4ccc(Cl)cc4)CC3	6198	3
818067	predicted	3.0209334388472	6.36213886099825	enhancer	molregno	818067	Cc1ccc(Cn2c(C(=O)O)c(CNCc3ccccc3Cl)c4ccc(C)cc24)cc1	4634	6
434307	predicted	3.03876516966077	5.36551006946746	enhancer	molregno	434307	CN(Cc1ccccc1)C(=O)CCN2C(=N)N(CC(=O)c3ccc(Cl)cc3)c4ccccc24	3246	2
346950	predicted	3.14745638372774	4.98591478128076	enhancer	molregno	346950	COC(=O)c1c(F)cccc1c2ccc(CNc3ccc(cn3)C(=O)N4CCCCC4)c(F)c2	2670	2
2020625	predicted	4.43709478646228	3.28250579109413	inhibitor	molregno	2020625	C[C@H]1C[C@H](C[C@@H](N)C12OCCO2)c3ccncc3NC(=O)c4ccc(F)c(n4)c5c(F)cccc5F	11250	4
2020626	predicted	4.43709478646228	3.28250579109413	inhibitor	molregno	2020626	C[C@@H]1C[C@@H](C[C@H](N)C12OCCO2)c3ccncc3NC(=O)c4ccc(F)c(n4)c5c(F)cccc5F	11250	4
473232	predicted	3.31314188493004	5.01604870607923	enhancer	molregno	473232	C[C@H](NC(=O)C(=O)NCC1(CC1)c2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F	369	2
1171825	predicted	4.8700852965454	2.00043451177402	inhibitor	molregno	1171825	CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(C)c2)Oc4ccccc14	7581	3
1171826	predicted	4.88223016976266	2.00043451177402	inhibitor	molregno	1171826	CN1C[C@@H](COc2ccc(C(=O)Nc3cc(F)cc(CC(=O)O)c3)c(C)c2)Oc4ccccc14	7581	2
1173726	predicted	4.34040559945519	3.26032103957557	inhibitor	molregno	1173726	O=C(NC(C1CCNCC1)c2ccc3ccccc3c2)c4ccc5cnccc5c4	7609	3
499408	predicted	3.11385615591342	5.37417771720908	enhancer	molregno	499408	O=C1Cc2ccccc2N1CC#CCN3CCN(CC3)c4cccc5ccccc45	3552	3
836548	actual	6.327	2.00043451177402	inhibitor	molregno	836548	Cc1oc(cc1)c2nn(cc2CN(Cc3ccccc3)C(=O)CCC(=O)O)c4ccccc4	5041	23
1215785	predicted	3	5.14596792037536	enhancer	molregno	1215785	CN(C)S(=O)(=O)c1ccc(C)c(NC(=O)[C@H](Cc2ccccc2)N3C(=O)c4ccccc4C3=O)c1	7311	2
566556	predicted	4.519	2.49912616311007	inhibitor	molregno	566556	CC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c3ccccc13)C(=O)NCCO	3808	2
2005533	predicted	3	5.10536641903111	enhancer	molregno	2005533	Cc1nc2cc(c3ccccc3)c(nn2c1\C=C\C(=O)N)c4ccc(cc4)C5(N)CCC5	10899	3
231903	predicted	4.3335	2.56481122788149	inhibitor	molregno	231903	NC(=N)c1cccc(C[C@H](NC(=O)C(c2ccccc2)c3ccccc3)C(=O)NCC#N)c1	2308	2
475961	predicted	3.03062141794908	5.08754479501454	enhancer	molregno	475961	CNC(=O)c1cncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(C)(C)C#N)ccc2C)c1	3672	3
621216	predicted	3.12624178899291	5.04614175860942	enhancer	molregno	621216	Cc1cc(cc2cn[nH]c12)C(=O)N3CCC4(CC3)CC(=O)c5cc(ccc5O4)c6cnn(C)c6	4325	2
417523	predicted	3	5.07426131893953	enhancer	molregno	417523	CN(C)Cc1nccn1c2ccc3N(CCc3c2)C(=O)c4cc(nn4c5ccc6onc(N)c6c5)C(=O)N	3141	2
1525833	predicted	3.18753063169585	5.259157762131	enhancer	molregno	1525833	CC(=CCCC1(C)Oc2ccc(C(=O)\C=C\c3ccc(cc3)C#N)c(O)c2C=C1)C	8616	2
928735	actual	5.274	2.00043451177402	inhibitor	molregno	928735	Cc1c(C)c(C)c(C(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c(C)c1C	4450	1
7816	predicted	4.71609355549946	2.58718792379596	inhibitor	molregno	7816	COCCOc1ccc(cc1)c2ccc(cc2)S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O	347	5
1594526	predicted	3	5.23022005921422	enhancer	molregno	1594526	Cc1ccnc(c1)[C@H]2C[C@H]3CC[C@@H](C2)N3C(c4ccccc4Cl)c5ccccc5Cl	3859	3
297570	predicted	4.7945154271704	2.84919839661193	inhibitor	molregno	297570	Clc1cccc(N2CCN(C\C=C\CNC(=O)c3ccc(cc3)c4cccnc4)CC2)c1Cl	2323	4
1956129	predicted	3.21939839997677	5.20404908363917	enhancer	molregno	1956129	CC(=O)N1CCN(CC1)c2c(F)cc(Nc3ncc(Cl)c(NCc4cccc(NC(=O)C=C)c4)n3)cc2F	10788	2
2011838	predicted	3.09256714551855	5.44723073388832	enhancer	molregno	2011838	COC[C@@H](NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn3cc(C(=O)C)c4ccncc34)c5cccc(Cl)c5F	11142	2
304413	predicted	3.50522467741172	5.0628534271898	enhancer	molregno	304413	CN(Cc1ccc(cc1)c2ccccc2S(=O)(=O)N)C(=O)CCC(=O)NCc3cccc(OC(F)(F)F)c3	2375	2
393478	predicted	3.91548055092653	5.57597708813761	enhancer	molregno	393478	OC1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc6cccc(F)c6)c4)c23)CC1	2980	5
1073288	predicted	3	5.99347804502149	enhancer	molregno	1073288	CC(C)NC(=O)N(Cc1ccccc1)Cc2cccc(c2)C#Cc3ccccc3	7187	2
1781950	predicted	4.56110684426895	2.76274782987779	inhibitor	molregno	1781950	CC(C)C[C@H](NC(=O)Cn1ccc2ccc(cc12)c3cccc4ccccc34)C(=O)O	9883	2
1781927	predicted	4.56110684426895	2.76274782987779	inhibitor	molregno	1781927	CC(C)C[C@H](NC(=O)Cn1ccc2cc(ccc12)c3cccc4ccccc34)C(=O)O	9883	2
342272	predicted	3	5.51950800432412	enhancer	molregno	342272	OC[C@H]1O[C@@H](Oc2cccc3[nH]cc(Cc4ccc(cc4)c5cccnc5)c23)[C@H](O)[C@@H](O)[C@@H]1O	2631	3
542900	predicted	4.28934941235771	3.77461156657497	inhibitor	molregno	542900	COc1ccc(cc1CN2CCNCC2)c3ccc(NC(=O)c4cccc(c4)C#N)cc3.OC(=O)C(F)(F)F	3907	3
963257	predicted	3	5.20613445250197	enhancer	molregno	963257	CCOc1ccc(cc1)C2=NN=C(c3ccc(cc3)N4CCOCC4)c5ccccc5N2	5924	16
1275029	predicted	3.10168455946142	5.63864332213443	enhancer	molregno	1275029	CC1(C)c2ccc(cc2C(=O)c3c1[nH]c4cc(ccc34)C#N)N5CCN(CC5)C6COC6	8005	6
2019171	predicted	4.6635	2.49912616311007	inhibitor	molregno	2019171	CCc1nn(Cc2ccc(cc2)C(=O)Nc3ccc4ccccc4n3)c(CC)c1CC(=O)O	11041	2
875450	actual	3	5.05217801166507	enhancer	molregno	875450	Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)Cc3ccc(cc3)N4C(=O)Nc5ccsc5C4=O	5030	9
920407	actual	3	5.50060235056919	enhancer	molregno	920407	CN1C(=O)c2cc(C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3)n(C)c2c6ccccc16	5124	7
742890	predicted	3.14751096895477	4.98805653303031	enhancer	molregno	742890	CC(C)CC1=NN2C(=O)C=C(COC(=O)c3ccc(NC(=O)CCc4ccccc4)cc3)N=C2S1	4902	5
790875	predicted	3.10185660819665	5.06149347327873	enhancer	molregno	790875	CCCCC1=NN2C(=O)C=C(COC(=O)c3cccc(NC(=O)CCc4ccccc4)c3)N=C2S1	4902	4
841145	predicted	3.05092830409833	5.12725627080844	enhancer	molregno	841145	CCCCC1=NN2C(=O)C=C(COC(=O)c3ccc(NC(=O)CCc4ccccc4)cc3)N=C2S1	4902	3
61375	predicted	4.39394272645231	3.85569229143398	inhibitor	molregno	61375	COc1cccc2[C@@H]3CN(CCN4C(=O)Nc5c(sc6ccc(cc56)C(=O)N)C4=O)C[C@@H]3CCc12	1566	4
62079	predicted	4.39394272645231	3.85569229143398	inhibitor	molregno	62079	COc1cccc2[C@@H]3CN(CCN4C(=O)Nc5c(sc6cc(ccc56)C(=O)N)C4=O)C[C@@H]3CCc12	1566	4
777506	actual	3	5	enhancer	molregno	777506	COc1cccc(NC(=Nc2cc(ccc2N3CC4CC(C3)C5=CC=CC(=O)N5C4)C(=O)O)S)c1	6509	7
726756	actual	3	6.99563519459755	enhancer	molregno	726756	O=C(CNC(=O)c1occc1)N(C(C(=O)NC2CCCC2)c3ccncc3)c4ccc5OCOc5c4	6143	15
853405	actual	3	4.98262590393058	enhancer	molregno	853405	CC1(NC(=O)N(CC(=O)Nc2cccc(c2)S(=O)(=O)N3CCOCC3)C1=O)c4ccc5ccccc5c4	5182	12
2003708	predicted	4.519	4.24900667726167	inhibitor	molregno	2003708	NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1onc(c1)c2ccc(cc2)c3ccccc3	11235	9
1514517	predicted	3.23133484597633	5.05097970614196	enhancer	molregno	1514517	CSc1ccc(cc1)c2ccc(OCc3nnc(SC4CCCC4)n3c5cccnc5)cc2	9074	3
1349284	predicted	3.06242470617885	5.3961117292956	enhancer	molregno	1349284	Cn1ccnc1CN2CCC3(CC2)C(=O)N(c4ccc(nc4)n5cccc5)c6ccccc36	2557	2
352954	predicted	3	5.89941458446273	enhancer	molregno	352954	Nc1nc(N)c(c(COCc2ccccc2)n1)c3ccc(NC(=O)NCc4ccccc4)cc3	2691	2
123478	predicted	4.4637566232413	2.70025561599324	inhibitor	molregno	123478	Cn1c(Cc2nc3ccccc3[nH]2)nc4ccc(cc14)C(=O)NC(CCC(=O)N(CC(=O)O)CC(=O)O)C(=O)O	1676	2
1525837	predicted	3	6.00864189269872	enhancer	molregno	1525837	CC(=CCCC1(C)Oc2ccc(C(=O)\C=C\c3ccc(O)c(C=O)c3)c(O)c2C=C1)C	8616	5
1823720	predicted	3.04268233158995	4.98468258581527	enhancer	molregno	1823720	Cl.CN1CCCN(CC1)c2ccc(cc2)C(=O)Nc3ccccc3C(=O)Nc4cccc(Cl)c4	9862	2
1823721	predicted	4.28934941235771	3.6863921771864	inhibitor	molregno	1823721	Cl.CN1CCCN(CC1)c2ccc(cc2)C(=O)Nc3ccccc3C(=O)Nc4ccc(Cl)cc4	9862	2
1823719	predicted	4.28934941235771	3.6863921771864	inhibitor	molregno	1823719	Cl.CN1CCCN(CC1)c2ccc(cc2)C(=O)Nc3ccccc3C(=O)Nc4ccccc4Cl	9862	2
2028707	predicted	3.43333432769138	4.98508355121393	enhancer	molregno	2028707	OC(=O)[C@H](CCc1ccccc1)N[C@@H](Cc2ccc(cc2)c3cccc(Cl)c3)C(=O)NC4=NNNN4	11044	2
330227	predicted	3.14745638372774	4.99471634035328	enhancer	molregno	330227	CN(Cc1ccccc1)C(=O)CN(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)S(=O)(=O)c3ccc(OCC(=O)O)cc3	2553	2
643183	predicted	4.6635	2.99773591514788	inhibitor	molregno	643183	CC(C)c1cc(c2ccc(F)cc2)c(c3ccc(F)cc3)n1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O	2389	2
812935	actual	3	5.10473535052001	enhancer	molregno	812935	CCO.CCN1CC2=C(OC(=C(C#N)C2c3ccccc3C)N)C(=C1)Cc4ccccc4C	4748	23
375644	predicted	3.28810073951435	6.28584886638697	enhancer	molregno	375644	C(CNc1cc(nc2ccccc12)c3ccc4ccccc4c3)CN5CCOCC5	1194	2
902837	predicted	3.01090150623051	5.11949047615564	enhancer	molregno	902837	CC(C)CCNC(=O)Nc1ccc2Sc3ccccc3C(=O)N(Cc4ccccc4)c2c1	5871	7
2034428	predicted	3.3661588857929	5.25045432247913	enhancer	molregno	2034428	CN(C1CCCCC1)C(=O)c2ccc(cn2)c3ccnc(C)c3C#Cc4ccc(N)nc4	11192	2
286980	predicted	4.33425	3.00683803695613	inhibitor	molregno	286980	CNC(=O)N1CCN(Cc2ccc(cc2)c3ccn4c(cnc4c3)c5ccccc5)CC1	1475	2
1086678	predicted	3.03085571517285	4.98270906845926	enhancer	molregno	1086678	O=C1CCCC2=C1C3(CCCC3)N=C(Nc4nc5ccccc5n4Cc6ccccc6)N2	7289	2
747362	actual	3	5.90799732148669	enhancer	molregno	747362	Cc1cc(C(=O)CSc2nnc(c3cccnc3)n2c4ccccc4)c(C)n1CC5CCCO5	5901	8
738982	predicted	3.0597140536258	5.01231769711975	enhancer	molregno	738982	CCc1ccccc1NC2=NN3C(=O)c4ccc(cc4N=C3S2)C(=O)NCCC5=CCCCC5	6197	7
2012883	predicted	3.13500036088548	5.2020139853049	enhancer	molregno	2012883	CC(C)C(=O)C1C(N(C(=O)C1=O)c2ccc(cc2)c3noc(C)n3)c4cccnc4N5CCOCC5	11075	2
1112904	actual	3	5.32735893438633	enhancer	molregno	1112904	CCCCN1C(=O)NC(=O)C(=C1N)N(Cc2ccccc2OC)C(=O)c3cc(O)nc4ccccc34	6672	3
170182	predicted	3.02055602777845	4.99653873048914	enhancer	molregno	170182	CN1CCC23[C@H]4C[C@]5(CCc6ccccc6C5)C(=O)[C@@H]2Oc7c(O)ccc(CC14)c37	280	6
170180	predicted	3.01541702083383	5.04897669852548	enhancer	molregno	170180	CN1CCC23[C@H]4C[C@@]5(CCc6ccccc6C5)C(=O)[C@@H]2Oc7c(O)ccc(CC14)c37	280	6
633893	predicted	3	5.30672190357433	enhancer	molregno	633893	CCCN(Cc1ccccc1)Cc2c(nc3n(c(Cl)cn23)c4c(C)cc(C)cc4C)C(F)(F)F	4393	2
632724	predicted	3	5.24007690507664	enhancer	molregno	632724	CCN(Cc1ccccc1C)Cc2c(nc3n(c(Cl)cn23)c4c(C)cc(C)cc4C)C(F)(F)F	4393	2
1955014	predicted	4.33425	3.64833802519269	inhibitor	molregno	1955014	[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c2ncc(cc2N3CC4CC4C3)c5cc(NC(=O)C)nn5C(C)C	10777	5
1840086	predicted	4.67470791156322	3.32708610156355	inhibitor	molregno	1840086	Clc1ccc2c(cn(C[C@@H]3CCCN3)c2c1)C(=O)N4CCC5(CC4)OCc6ccccc56	10052	2
2071357	predicted	4.3594330629989	3.78747620587249	inhibitor	molregno	2071357	CNc1ncc2C=C(C(=O)N(C[C@@H]3CC[C@@H](N)CC3)c2n1)c4ccc(cc4Cl)c5cncc(C)n5	11435	3
1350994	predicted	3.0034145865272	5.3910883047206	enhancer	molregno	1350994	COc1ccc2cc(ccc2c1Cl)C(O)CCN3CCC(=CC3)Cc4ccccc4	8576	14
1576438	predicted	3.03498008707425	5.03565984949553	enhancer	molregno	1576438	Fc1ccc(\C=C\2/CN(CCN3CCOCC3)CC4=C2NC(=S)NC4c5ccc(F)cc5)cc1	9328	3
532244	predicted	4.3083193375088	2.60355504454167	inhibitor	molregno	532244	OC(=O)C(F)(F)F.Oc1ccc(CN2CCCN(Cc3cccc(NC(=O)c4cccc(F)c4)c3)CC2)cc1	3940	3
643188	predicted	4.82789432979445	2.99773591514788	inhibitor	molregno	643188	CC(C)c1cc(c2ccccc2)c(c3ccc(F)cc3)n1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O	2389	2
643185	predicted	4.82789432979445	2.99773591514788	inhibitor	molregno	643185	CC(C)c1cc(c2ccc(F)cc2)c(c3ccccc3)n1\C=C\[C@@H](O)C[C@@H](O)CC(=O)O	2389	2
412933	predicted	3.19630577128665	5.45474825252052	enhancer	molregno	412933	CNc1ccc(\C=C\c2cccc(\C=C\c3ccc(NC)c(OC)c3)c2)cc1OC	3080	2
2078929	predicted	4.45647375440196	2.6302323447624	inhibitor	molregno	2078929	Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]5(Cc6[nH]c7ccccc7c6C[C@@]35O)c2c1	902	4
1704933	predicted	4.46137661365245	3.08915536292548	inhibitor	molregno	1704933	Cl.Cl.C[C@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc6ccc(O)cc36	9419	4
1706041	predicted	4.46137661365245	3.08915536292548	inhibitor	molregno	1706041	Cl.Cl.C[C@@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc6ccc(O)cc36	9419	4
2075780	predicted	4.43038579870289	3.39248415238617	inhibitor	molregno	2075780	CN(C)C(=O)c1cc(C)n(c1C)c2cccc(COc3ccc4C(CC(=O)O)COc4c3)c2	11461	2
356479	predicted	4.51159797677964	2.52332655345884	inhibitor	molregno	356479	COc1ccc(cc1)c2c(occ2c3cc(OC)c(OC)c(OC)c3)\C=N\NC(=O)CCCC(=O)O	2726	2
675254	predicted	3.01302077997718	5.33959186981889	enhancer	drug	PYRVINIUM	CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1	7154	3
675254	predicted	3.01302077997718	5.33959186981889	enhancer	drug	PYRVINIUM	CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1	7154	3
675254	predicted	3.01302077997718	5.33959186981889	enhancer	drug	PYRVINIUM	CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1	7154	3
1142913	predicted	4.56733832492277	2.50172908798602	inhibitor	molregno	1142913	[Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3c6C=CN(CCCN(C)C)c1c26	7458	4
749182	actual	3	4.98262590393058	enhancer	molregno	749182	CCOc1ccc(NC(=O)CN(C)CC2=CC(=O)N3C(=N2)SC=C3c4ccccc4)cc1OCC	5964	13
1783721	predicted	4.42236520831078	4.24439369098947	inhibitor	molregno	1783721	Oc1cccc2C(=O)c3c(C(=O)c12)c(O)cc4nc(sc34)N5CCN(CCN6CCCCC6)CC5	9926	2
734234	predicted	3	5.04335393501661	enhancer	molregno	734234	COc1cccc(OC)c1C(=O)N2CCN(CC2)c3c(Cc4ccccc4)c(C)nc5ncnn35	6139	6
799098	predicted	3.03006214571222	5.01479222735881	enhancer	molregno	799098	Cc1ccc(\C=C\C2=CC3(C)CC2(C)C(CC3=O)c4ccc(C)cc4)cc1	6257	8
990525	predicted	3.08899187268755	5.06221562490256	enhancer	molregno	990525	Cc1ccc(\C=C\C2=C[C@]3(C)C[C@]2(C)[C@@H](CC3=O)c4ccc(C)cc4)cc1	6257	2
1525809	predicted	3	4.99587182489538	enhancer	molregno	1525809	CC(=CCCC1(C)Oc2c(C=C1)ccc(O)c2C(=O)CCc3cc(C=O)ccc3O)C	8616	2
1444710	predicted	3	5.28551599844082	enhancer	drug	FISCHAMBIGUINE B	CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@]3(C#N)[C@]2(O)c4c([nH]c5cccc1c45)C(C)(C)[C@]36CO6	8845	2
1151732	predicted	3	5.04436507100878	enhancer	molregno	1151732	COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c3ccc(OCCN4CCCCC4)cc13	7507	2
409867	predicted	3	5.01646664543281	enhancer	molregno	409867	CCc1ccccc1N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c3ccccc3Cl	3075	2
81840	predicted	3.17513169713074	5.1541697604774	enhancer	molregno	81840	OC(=O)Cc1ccc(cc1)n2cc(C3CCN(CCN4CCNC4=O)CC3)c5cc(Cl)ccc25	1415	2
519011	predicted	4.322	3.13983612784085	inhibitor	molregno	519011	CC(C)CC(SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC(CC4)C(=O)N	3759	2
330136	predicted	3.14745638372774	4.99471634035328	enhancer	molregno	330136	COc1cc(CN(Cc2ccc(cc2)S(=O)(=O)N(C)C)S(=O)(=O)c3ccc(OCC(=O)O)cc3)ccc1C(F)(F)P(=O)(O)O	2554	2
1030396	actual	8.337	2.00043451177402	inhibitor	molregno	1030396	COc1ccc(cc1OC)C(=O)NCC(N2CCN(CC2)c3ccc(F)cc3)c4cccnc4	4944	5
990894	predicted	7.669875	2.86269168658764	inhibitor	molregno	990894	COc1ccc(cc1OC)C(=O)NCC(N2CCN(CC2)c3ccccc3F)c4cccnc4	4944	2
1411585	predicted	4.67912464574918	3.69588516040169	inhibitor	molregno	1411585	Fc1ccc(NC(=O)C(N2CCN(CC(=O)N3CCCC3)CC2)c4oc5ccccc5c4)cc1	8731	2
532220	predicted	4.31874872294482	3.33171786857548	inhibitor	molregno	532220	Cc1cccc(c1)C(=O)Nc2ccc(cc2)N3CCCN(Cc4cccc(O)c4)CC3.OC(=O)C(F)(F)F	3940	2
1997061	predicted	4.28903239610867	2.00043451177402	inhibitor	molregno	1997061	CN1CCC(CNCc2ccc(cc2)C(=O)Nc3cc(ccc3O)c4ccccc4)C1	11212	2
726748	actual	3	5.38886035082012	enhancer	molregno	726748	COCC1CCCN(Cc2cn(Cc3ccccc3)nc2c4oc5ccccc5c4)C1	6799	12
1217821	predicted	4.76575	3.90721254390672	inhibitor	molregno	1217821	CC1=CN([C@H]2C[C@H](O)[C@@H](CCC(=O)NCC(c3ccccc3)c4ccccc4)O2)C(=O)NC1=O	612	2
815709	actual	3	5.05217801166507	enhancer	molregno	815709	COc1ccc2c(CCc3cc(sc23)C(=O)N4CCN(CC4)c5ccc(nn5)N6CCOCC6)c1	5091	21
689729	predicted	3.02525598260578	5.47125172722306	enhancer	molregno	689729	CNC(=O)[C@H](NC(=O)c1oc(cc1)c2cccc(CNC(=O)c3ccncn3)c2)C4CCCCC4	4498	2
1076955	predicted	3.09344232691554	5.08552349258477	enhancer	molregno	1076955	CC(C)(C)c1ccc(cc1)C(SC[C@H](N)C(=O)O)(c2ccccc2)c3ccccc3	7196	4
120817	predicted	3	5.01630873034483	enhancer	molregno	120817	CC(C)c1ccc2c(CCCCNS(=O)(=O)c3ccccc3)cc(\C=C\C(=O)O)c2cc1	855	3
1411097	predicted	3.04979605352161	5.00771248475434	enhancer	molregno	1411097	CCOC(=O)[C@]12Cc3c(OC)c(OC)c(OC)cc3[C@H]1N(CCC(=O)OC)C(=O)c4ccccc24	320	6
503090	predicted	4.50482206963307	2.25141708518113	inhibitor	molregno	503090	Cc1c(O)cc2C(=O)[C@]3(C[C@@H]4C(=C)CC[C@H](Cl)C4(C)C)OC(C)(C)[C@H](Cl)C=C3C(=O)c2c1O	3710	3
1955039	predicted	4.33425	3.79549163050618	inhibitor	molregno	1955039	CC(C)n1cc(NC(=O)C)nc1c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(c2)N4CCCCC4	10778	2
1350995	predicted	3	5.59940181234598	enhancer	molregno	1350995	COc1ccc2cc(ccc2c1Cl)C(O)CCN3CCC(O)(Cc4ccccc4)CC3	8577	4
543045	predicted	3.030751478562	5.74248522801472	enhancer	molregno	543045	COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCCOc4ccccc4C(F)(F)F)c2c1.OC(=O)C(=O)O	3896	2
538533	predicted	3.030751478562	5.74248522801472	enhancer	molregno	538533	COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCCOc4cccc(c4)C(F)(F)F)c2c1.OC(=O)C(=O)O	3896	4
411693	predicted	3.01683732173718	5.4391230474487	enhancer	molregno	411693	COc1ccc(cc1)n2nc(cc2C(=O)NC3CCN(CC3)c4ccccc4CN(C)C)C(F)(F)F	3069	2
228580	predicted	3.09106471970554	6.74926288325278	enhancer	molregno	228580	C[C@H](OC[C@@H](N1CCN(CCOCC(=O)O)CC1)c2ccccc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	330	3
228317	predicted	3.32118760762597	7.02606729002274	enhancer	molregno	228317	C[C@@H](OC[C@H](N1CCN(CCOCC(=O)O)CC1)c2ccccc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	330	2
228627	predicted	3.32118760762597	7.02606729002274	enhancer	molregno	228627	C[C@H](OC[C@H](N1CCN(CCOCC(=O)O)CC1)c2ccccc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	330	2
228651	predicted	3.32118760762597	7.02606729002274	enhancer	molregno	228651	C[C@@H](OC[C@@H](N1CCN(CCOCC(=O)O)CC1)c2ccccc2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F	330	2
403478	predicted	3.88811484389773	5.16030377986724	enhancer	molregno	403478	[Na+].CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(c2ccc(F)cc2)c(c3ccccn3)c1C(=O)N	3018	4
474635	predicted	4.81407304345114	2.85258985540031	inhibitor	molregno	474635	Cc1ccccc1Nc2oc3cc(CC(=O)N4C[C@@H](F)C[C@H]4COCCCCC(=O)O)ccc3n2	3657	2
1267345	predicted	4.809	2.8952924958949	inhibitor	molregno	1267345	C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=CN(C)C(=O)C(=C3)c4ccccc4	7578	2
1267343	predicted	4.809	3.19535334889366	inhibitor	molregno	1267343	C[C@@H]1CCCN1CCCOc2ccc(cc2)C3=CN(Cc4ccccc4)C(=O)C=C3	7578	2
346651	predicted	4.34213603018624	3.05843066808555	inhibitor	molregno	346651	CN1C2C3C4N(C)C5C(C1[C@@]5(CO)[C@H]3c6ccccc6)[C@@H](c7ccccc7)[C@]24CO	2668	3
632059	predicted	3.06396885572587	5.18350009921377	enhancer	molregno	632059	Cc1ccc(NC(=O)CN(Cc2occc2)Cc3ccc(OC(C)(C)C(=O)O)cc3)c(C)c1	4398	5
632247	predicted	3.1202295356215	5.3363372794712	enhancer	molregno	632247	Cc1ccc(C)c(NC(=O)CN(Cc2occc2)Cc3ccc(OC(C)(C)C(=O)O)cc3)c1	4398	2
750128	actual	5.539	2.00043451177402	inhibitor	molregno	750128	COc1cc(OC)c(C(CC(=O)N2CCCC2)c3ccc(cc3)N(C)C)c4OC(=O)C=Cc14	6825	5
854173	actual	5.058	2.00043451177402	inhibitor	molregno	854173	CC\C(=C/c1sc2ccc(OC)cc2[n+]1CC)\C=C\3/Sc4ccc(OC)cc4N3CCCS(=O)(=O)[O-]	5119	33
854173	actual	5.058	2.00043451177402	inhibitor	molregno	854173	CC\C(=C/c1sc2ccc(OC)cc2[n+]1CC)\C=C\3/Sc4ccc(OC)cc4N3CCCS(=O)(=O)[O-]	5119	33
854173	actual	5.058	2.00043451177402	inhibitor	molregno	854173	CC\C(=C/c1sc2ccc(OC)cc2[n+]1CC)\C=C\3/Sc4ccc(OC)cc4N3CCCS(=O)(=O)[O-]	5119	33
854173	actual	5.058	2.00043451177402	inhibitor	molregno	854173	CC\C(=C/c1sc2ccc(OC)cc2[n+]1CC)\C=C\3/Sc4ccc(OC)cc4N3CCCS(=O)(=O)[O-]	5119	33
981194	predicted	3.02658071277994	5.21248505893718	enhancer	molregno	981194	CCOC(=O)c1cc(c2ccc(OC)cc2)n(CCC(=O)Nc3ccc(OC)cc3OC)c1C	4839	8
1589335	predicted	3.41975	5.31978486173556	enhancer	molregno	1589335	COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](N4CCN(C)CC4)c5cc6OCOc6cc25	602	5
6866	predicted	4.07719543704722	5.64234067988433	enhancer	molregno	6866	OC(=O)CCCCCCCOc1ccc(NC(=O)C2=C(O)C(Cc3ccc(O)cc3)NC2=O)cc1	281	2
491871	predicted	3.06607448115232	5.9172710376111	enhancer	molregno	491871	COC(=O)[C@@H]1CCCN1C(=O)CCc2ccc3OP(=O)(OC[C@H]4O[C@H](C=C4)N5C=C(C)C(=O)NC5=O)OCc3c2	2835	3
1827175	predicted	4.46159270725055	2.65625564680972	inhibitor	molregno	1827175	NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3nccc(n3)c4ccccc4	10000	2
528651	predicted	4.31481356440687	3.20710008015994	inhibitor	molregno	528651	CN(Cc1cccc(O)c1)C2CCN(CC2)c3cc(NC(=O)c4cccc(C)c4)ccn3.OC(=O)C(F)(F)F	3925	2
1352248	predicted	3	5.20943414867326	enhancer	molregno	1352248	COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc4ccc(cc4)n5cccn5)C3)cc1	8569	3
2069441	predicted	3	5.09370279963511	enhancer	molregno	2069441	CN1C(=O)N(C(=C(NC(=O)c2c(C)c(O)c(C)c3CC(C)(C)Oc23)C1=O)N)c4cc(C)cc(C)c4	11430	2
2069638	predicted	3	5.09370279963511	enhancer	molregno	2069638	CCc1cccc(c1)N2C(=C(NC(=O)c3c(C)c(O)c(C)c4CC(C)(C)Oc34)C(=O)N(C)C2=O)N	11430	2
1589575	predicted	4.64167266771726	2.92727794506193	inhibitor	molregno	1589575	CN1C(C)(C)CC(CC1(C)C)NC(=O)c2cc(on2)c3c(O)cc(O)cc3Oc4ccc(cc4)[N+](=O)[O-]	9372	2
268845	predicted	3.01122488115812	5.24187717760411	enhancer	molregno	268845	CN(C)CCN1C(=O)N2c3ccccc3c4nn(CCN5CCCCC5)c6ccc(C1=O)c2c46	154	2
1582484	predicted	3	5.041441460832	enhancer	molregno	1582484	COc1ccccc1N2CCN(CCCCn3cc(nn3)c4ccc(cc4)c5ocnc5)CC2	9341	5
392844	predicted	3.01365834610878	6.17223280044186	enhancer	molregno	392844	CCN(C1CN(Cc2cn(C)cn2)c3ccc(cc3C1)c4ccccc4)S(=O)(=O)c5cn(C)cn5	2974	2
146283	predicted	3.00228787452803	5.21266947233903	enhancer	molregno	146283	C[C@H](Cc1ccccc1)[C@H](OCC#C)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
2077733	predicted	4.36590212790925	2.80311623576216	inhibitor	molregno	2077733	CC1(C)CCC(C)(C)c2cc(ccc12)C3(SCCS3)c4ccc(\C=C\C(=O)O)cc4	11492	3
372929	predicted	3.0520713529097	5.08169282474214	enhancer	molregno	372929	CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c4cc(Br)ccc14	2388	6
372935	predicted	3.02180301246103	5.08169282474214	enhancer	molregno	372935	CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c4cccc(Br)c14	2388	6
534354	predicted	3.0195675805566	5.12093298221151	enhancer	molregno	534354	Fc1ccccc1NC(=O)NC2CCN(CCCCCNC(=O)\C=C\c3ccc(Cl)c(Cl)c3)CC2	11	3
535875	predicted	3.0195675805566	4.9803724788918	enhancer	molregno	535875	Clc1ccc(\C=C\C(=O)NCCCCCN2CCC(CC2)NC(=O)Nc3ccccc3Cl)cc1Cl	11	3
1429442	predicted	4.4894153897764	2.62620783319442	inhibitor	molregno	1429442	CC(C)CC[C@@H](N1CC[C@@H](CC(=O)O)C[C@H]1c2ccc(cc2)C(F)(F)F)c3ccc(Cl)cc3	8815	7
305924	predicted	3.04590800501855	5.23765832153728	enhancer	molregno	305924	CCOCCn1cc(C2CCN(CCOc3cc(Cl)ccc3C(=O)O)CC2)c4ccccc14	2388	6
136439	predicted	4.42497133914564	2.32350494313528	inhibitor	molregno	136439	C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=N\OCC(=O)N3CCCCCC3)/Cc4c(Cl)c(O)cc(O)c4C(=O)O1	1433	4
872757	actual	3	5.06963592814139	enhancer	molregno	872757	CCc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)Nc4ccc(Cl)cc4)cc2c1	6120	10
310730	predicted	3.01635225934577	5.33181571054447	enhancer	molregno	310730	NC(CC(=O)N1CCN(CC1)c2ccccc2CNCCc3cccs3)c4ccc(Cl)cc4	2418	3
282154	predicted	3.19684797677964	5.10343786725763	enhancer	molregno	282154	C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C1CC[C@]2(Cl)[S+]([O-])Cc5ccccc5	1123	2
1522358	predicted	3.13643540705996	5.78561814787163	enhancer	molregno	1522358	COCCC1(CCCC1)C(=O)N[C@@H](Cc2ccc(cc2)C3=C(C=C(C)N(C)C3=O)C(F)(F)F)C(=O)O	9107	4
8608	predicted	3.11532917619201	5.02449834365378	enhancer	molregno	8608	CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C2CCCCC2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F	1810	2
2055600	predicted	3.04387967999535	5.13300195004338	enhancer	molregno	2055600	CC(C)c1ccc(cc1)C(=O)O[C@H]2CN(C[C@@H]2Nc3nc4cc(F)ccc4[nH]3)C(=O)OC(C)(C)C	11379	4
1578488	predicted	3	5.07674515027577	enhancer	molregno	1578488	Fc1ccc(cc1)C(=O)C2CCN(CC(=O)N(CC3CC3)CC4=NC5=C(COCC5)C(=O)N4)CC2	9324	3
1149317	predicted	3.00571968632008	5.01238504019341	enhancer	molregno	1149317	OC(=O)[C@H](CNC(=O)c1ccc(N2CCC(CC2)NC3=NCCCN3)c(F)c1)NS(=O)(=O)c4ccc(cc4)C(=O)O	7498	4
1752262	predicted	3.12484941235771	5.11288837496045	enhancer	molregno	1752262	CC(CCc1ccc(F)cc1)c2cc(O)c3C4=C(CCC(C)C4)C(C)(C)Oc3c2	9752	3
1139307	predicted	4.52725098735891	3.53267020423803	inhibitor	molregno	1139307	CN(C)CCCOc1ccc2C3=C(C(=O)c2c1)c4ccccc4C(=O)N3CCCN(C)C	2766	2
1139304	predicted	4.51247589364951	3.44924333226084	inhibitor	molregno	1139304	CN(C)CCCOc1ccc2C(=O)C3=C(N(CCCN(C)C)C(=O)c4ccccc34)c2c1	2766	2
1056912	predicted	3	6.05709328948615	enhancer	molregno	1056912	CCN(CC)CCN(C(=O)OC)c1ccc(cc1)N2C=CC(=CC2=O)OCc3ccccc3	7098	2
892313	actual	3	5.12240640009291	enhancer	molregno	892313	O=C(NCCC1=CCCCC1)C(Cc2ccccc2)NS(=O)(=O)c3ccc4NC(=O)CCc4c3	6292	8
907331	predicted	3.00653678436581	5.01961099023484	enhancer	molregno	907331	COc1ccc(NC(=O)C2CCN(CC2)C3=NS(=O)(=O)C(=C3C)c4ccc(C)c(C)c4)cc1OC	6237	5
1439850	predicted	4.60131358018257	2.80551065228975	inhibitor	molregno	1439850	C(CN1CCN(CC1)c2c3ccccc3nc4c5ccccc5[nH]c24)N6CCCCC6	8833	3
2026716	predicted	3.20604406079956	5.32167552170014	enhancer	molregno	2026716	COC(=O)[C@@H]1CCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5ccc(OC)c(CO)c5	11146	2
888077	actual	3	5.23113882538659	enhancer	molregno	888077	Nc1nc(N2CCCC(O)C2)c(C#N)c3c4CC(=O)N(c4nc(N)c13)C56CC7CC(CC(C7)C5)C6	4880	37
1444707	predicted	3	5.44311268508436	enhancer	molregno	1444707	COC(=O)c1cccc(c1)c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2	8842	2
1207617	actual	3	5.90799732148669	enhancer	molregno	1207617	COc1ccc(cc1)C(OCC(O)CNC(C)c2ccccc2)c3ccc(OC)cc3	7773	8
883528	predicted	5.109	2.00043451177402	inhibitor	molregno	883528	CCCCC(NC(=O)CCC1=C(C)c2cc3c4CCCCc4oc3c(C)c2OC1=O)C(=O)O	5797	7
1786089	predicted	3.79175	5.50668502457171	enhancer	molregno	1786089	Clc1ccc(CC(=O)N2CCN(Cc3ccccn3)C4CCCC(C24)N5CCCC5)cc1Cl	9904	5
2077412	predicted	3.82542464347437	5.32699361199592	enhancer	molregno	2077412	Clc1ccc(CC(=O)N2CCN(Cc3cccnc3)C4CCCC(C24)N5CCCC5)cc1Cl	9904	5
40774	predicted	3.02594756908352	5.47849800509367	enhancer	molregno	40774	Clc1cccc(c1)N2CCN(CCCCN3C(=O)C4C5C=CC(C6CCC56)C4C3=O)CC2	1991	3
2057879	predicted	4.70318233158995	3.27513152713161	inhibitor	molregno	2057879	CCC(=O)N(CC1CCCCN1Cc2ccc3[C@@H](O)CCCc3c2)c4ccc(F)c(F)c4	11391	3
338130	predicted	4.34051749569305	3.78620338648817	inhibitor	molregno	338130	CC(C)(C)c1nc(cc(n1)C(F)(F)F)N2CCN(C\C=C\CN3C(=O)CCc4ccccc34)CC2	2604	3
1731929	predicted	4.47068540705996	3.20847619283468	inhibitor	molregno	1731929	CN1CC(C)(C)N2[C@H]3CCN(CCCC(=O)c4ccc(F)cc4)C[C@H]3c5cccc1c25	9628	3
535167	predicted	3.13623136744836	5.3156648040124	enhancer	molregno	535167	COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCCOc4c(C)cccc4F)c2c1.OC(=O)C(=O)O	3896	2
2021604	predicted	4.30759102709007	3.82461095096145	inhibitor	molregno	2021604	CN1C(C)(C)CC(CC1(C)C)NS(=O)(=O)c2ccccc2c3ccc(c(F)c3)c4cnc(N)cn4	11204	2
99681	predicted	3.18753063169585	5.51714741646719	enhancer	molregno	99681	COc1cc(cc2OC(C)(C)C3=C(CNCC3)c12)C(C)CCCc4ccc(F)cc4	1526	2
713387	predicted	5.58234168648986	4.18801680406866	inhibitor	molregno	713387	CNCCC(c1ccccc1)c2ccc(O)c3ccc(OCCN4CCCC4)cc23	4604	6
761797	actual	5.477	2.00043451177402	inhibitor	molregno	761797	COc1cc(OC)c(C(CCN2CCCC2)c3ccc(cc3)N(C)C)c4OC(=O)C=Cc14	5288	7
779876	actual	3	5.26884531229258	enhancer	molregno	779876	CC1=C(CC(=O)N2CCC(CC2)C(=O)N)C(=O)Oc3cc4OC5(CCCCC5)CCc4cc13	6659	5
1756471	predicted	3.08156407538713	5.07400651098293	enhancer	molregno	1756471	CC1(C2CCC(O2)C1(C)C(=O)NCCNC(C(O)c3ccccc3)c4ccccc4)C(=O)O	4334	2
975697	predicted	4.38791992722042	2.85204993791097	inhibitor	molregno	975697	COc1cc(OC)c(C(CCN2CCOCC2)c3ccc(cc3)N(C)C)c4OC(=O)C=Cc14	5288	2
184483	predicted	3	5.77815649516516	enhancer	molregno	184483	CCCN(C)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4CCOc4c3	261	3
757482	actual	5.41	2.00043451177402	inhibitor	molregno	757482	CCN(CC)C(=O)CC(c1ccc(cc1)N(C)C)c2c(OC)cc(OC)c3C=CC(=O)Oc23	6825	5
936906	actual	3	5	enhancer	molregno	936906	Cc1ccc(SCC(=O)OCC(=O)NCCNC(=O)COC(=O)CSc2ccc(C)c(C)c2)cc1C	6978	2
2084832	predicted	4.32140652286284	3.37483932457316	inhibitor	molregno	2084832	CN(C)c1ccc(cc1)C(N2CCc3c(CC2=O)[nH]c4ccccc34)C(=O)NC(C)(C)C	11535	2
703563	predicted	4.31158170914097	3.08324482188743	inhibitor	molregno	703563	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)Cn5cnc6C(=S)N=CNc56	4551	2
998989	actual	3	5.01737409606942	enhancer	molregno	998989	COc1ccc(Cc2noc(CN3CCN(CC3)C4CCc5ccccc5C4)n2)cc1OC	4996	5
809605	actual	3	5.0871501757189	enhancer	molregno	809605	O=C(CCCCCN1C(=S)Nc2ccc(cc2C1=O)N3CCOCC3)NCCc4ccccc4	5033	6
305340	predicted	3.05222723147007	5.427026832573	enhancer	molregno	305340	Cc1ccccc1NC(=O)Nc2ccc(CC(=O)N3CCOCC3C(=O)NCCCCC(=O)O)cc2	2379	3
687576	predicted	3	6.09265405765226	enhancer	molregno	687576	C1CCC(CC1)Nc2cc(ccn2)c3cc4cnccc4c(n3)N5CCN(CC5)C6CC6	4492	2
1982417	predicted	4.41913999983221	3.75875012015597	inhibitor	molregno	1982417	NC(=O)c1cc(nc2c3ccc(cc3[nH]c12)C(=O)N4CCOCC4)N5CCC(CC5)N6CCOCC6	11025	2
1022598	actual	3	5.01737409606942	enhancer	molregno	1022598	Cc1oc(cc1)c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NC4CCCC4)c5ccc(O)cc5)n2	7207	3
2024865	predicted	4.32227573016202	4.14576285129198	inhibitor	molregno	2024865	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CCC5(CCCN5)C4=O)nc2n1C6CCCC6	10929	3
2024823	predicted	4.32227573016202	4.15709241965723	inhibitor	molregno	2024823	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N4CC5CC4CN5)nc2n1C6CCCCC6	10929	3
2024766	predicted	4.32227573016202	3.98393835375789	inhibitor	molregno	2024766	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N4CC5CNC(C5)C4)nc2n1C6CCCC6	10929	3
2024767	predicted	4.32227573016202	3.98393835375789	inhibitor	molregno	2024767	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N4C[C@@H]5CN[C@@H](C5)C4)nc2n1C6CCCC6	10929	3
2024768	predicted	4.32227573016202	3.98393835375789	inhibitor	molregno	2024768	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N4C[C@H]5CN[C@H](C5)C4)nc2n1C6CCCC6	10929	3
2024874	predicted	4.32227573016202	4.15709241965723	inhibitor	molregno	2024874	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4CC5CCC(CC4=O)N5)nc2n1C6CCCC6	10929	3
2024875	predicted	4.32227573016202	4.15709241965723	inhibitor	molregno	2024875	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)N4C[C@H]5CC[C@@H](CC4=O)N5)nc2n1C6CCCC6	10929	3
2024775	predicted	4.32227573016202	4.14576285129198	inhibitor	molregno	2024775	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N4CC5CCC(C4)N5)nc2n1C6CCCC6	10929	3
2024899	predicted	4.32227573016202	4.14576285129198	inhibitor	molregno	2024899	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N4C[C@H]5CC[C@@H](C4)N5)nc2n1C6CCCC6	10929	3
2024779	predicted	4.32227573016202	4.14576285129198	inhibitor	molregno	2024779	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N4C5CCC4CNC5)nc2n1C6CCCC6	10929	3
2024789	predicted	4.32227573016202	4.06045350876788	inhibitor	molregno	2024789	CN(C)C(=O)c1cc2cnc(Nc3ccc(cn3)C(=O)N4CC5CNCC5C4)nc2n1C6CCCC6	10929	3
1521297	predicted	4.33244139724144	3.26191843440673	inhibitor	molregno	1521297	CCNC(=O)Nc1ccc(cc1)c2nc3CN(CCc3c(n2)N4CCOC[C@@H]4C)c5cc(C)ncn5	9110	3
146284	predicted	3.00228787452803	5.4001517639801	enhancer	molregno	146284	C[C@H](Cc1ccccc1)[C@H](OCC=C)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
216192	predicted	3.00228787452803	5.04464686106944	enhancer	molregno	216192	CO[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(O2)C(=O)O	70	3
1594349	predicted	4.8275	3.79809974813366	inhibitor	molregno	1594349	[Br-].CCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c3ccccc3)c4ccccc4)C2	3876	2
1964251	predicted	3.08451475508291	5.31388298033354	enhancer	molregno	1964251	C(N1CCCCC1)c2ccc(CN3CCC(CC3)c4c[nH]c5ccccc45)cc2	1528	3
791821	actual	3	5.47712125471966	enhancer	molregno	791821	Cc1ccc(C)c(c1)c2[nH]ncc2CN3CCCC(CO)(Cc4ccccc4C)C3	6866	9
1825452	predicted	3.05554028731113	5.01823403869543	enhancer	molregno	1825452	O=S(=O)(CCCN1CCC(CC1)c2ccccc2)NCCNc3cccc4ccccc34	9870	3
1412027	predicted	4.54596370922575	2.83784522558559	inhibitor	molregno	1412027	CCCCOc1ccc(cc1)C(=O)NCC(=O)N2CCN(C\C=C\c3ccccc3)CC2	8718	2
565124	predicted	4.28633113145838	4.08261115061868	inhibitor	molregno	565124	Cl.CNC(=O)c1nn(C)c2c3nc(Nc4ccc(OC5CCN(C)CC5)cc4)ncc3CC(C)(C)c12	3818	4
2083428	predicted	3.04360602492206	5.096527128731	enhancer	molregno	2083428	CN(C)C(=O)Oc1cccc(NC(=O)C2(CCN(CC2)c3ncnc4[nH]c5CCCc5c34)N(C)C)c1	11537	2
202068	predicted	3.28629747555185	5.39864750723294	enhancer	molregno	202068	CC(C)(C)c1ccc(CN2CCC(CC2)C3CCc4ccccc4C3=O)cc1	1360	6
877222	actual	3	5.95424250943933	enhancer	molregno	877222	Cl.CC(C)(OCCOC(c1ccccc1)c2ccccc2)C#CCN3CCCCC3	5025	14
877222	actual	3	5.95424250943933	enhancer	molregno	877222	Cl.CC(C)(OCCOC(c1ccccc1)c2ccccc2)C#CCN3CCCCC3	5025	14
633904	predicted	3	5.52264290334656	enhancer	molregno	633904	COc1ccccc1C(C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2	4395	3
383953	predicted	3	5.22798489801431	enhancer	molregno	383953	CN1CCCC1CCNC(=O)OCCCC2CCc3ccccc3N2S(=O)(=O)c4ccc(Cl)cc4	2918	2
356088	predicted	3.00804157282378	5.3777957445768	enhancer	molregno	356088	COc1ccc(cc1)S(=O)(=O)NCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2	2723	4
1109830	actual	3	5.86530142610254	enhancer	molregno	1109830	Cc1ccc(cc1F)S(=O)(=O)Nc2cccc(c2)C(=O)NCC3(CCCCC3)N4CCCCC4	7377	4
44219	predicted	3.1991781748238	5.23562180191258	enhancer	molregno	44219	C[C@H](Cc1ccccc1)[C@H](OC(=O)C)C(=C)CC[C@]23O[C@H](CNC(=O)N)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
548237	predicted	3.17310978429427	5.03066747970713	enhancer	molregno	548237	Cl.COc1cccc2[C@@H]([C@H](CCc12)N3CCCC3)N(C)C(=O)Cc4ccc(C)c(C)c4	1462	3
408917	predicted	4.48071962160286	2.83518131237111	inhibitor	molregno	408917	Oc1ccccc1C2CN3CCCC3c4cc(OCCCN5CCCCC5)ccc24	1340	3
826923	actual	5.484	2.00043451177402	inhibitor	molregno	826923	CCN(CC)CCC(c1ccc(cc1)N(C)C)c2c(OC)cc(OC)c3C=CC(=O)Oc23	5288	9
282006	predicted	3.01122488115812	5.06920409559422	enhancer	molregno	282006	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)c3occn3	2122	2
788337	actual	3	5.23113882538659	enhancer	molregno	788337	CCN(C(=O)C1CCN(CC1)c2ncnc3c2nc4CCCCCn34)c5ccccc5CC	4983	14
319807	predicted	3.25130731212481	5.01287614305789	enhancer	molregno	319807	COCCN(CCOC)c1ccc(Nc2ncc3C(=C(C(=O)C)C(=O)N(C4CCCC4)c3n2)C)nc1	2486	8
358444	predicted	3.14760194313569	5.12282316773553	enhancer	molregno	358444	CC(=O)N1CCC(CN(CCN(Cc2cncn2C)c3ccc(cc3)C#N)S(=O)(=O)c4cn(C)cn4)CC1	2746	4
145762	predicted	3.00228787452803	5.4001517639801	enhancer	molregno	145762	CC(C)O[C@@H]([C@H](C)Cc1ccccc1)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
145761	predicted	3.00228787452803	5.4001517639801	enhancer	molregno	145761	CCCO[C@@H]([C@H](C)Cc1ccccc1)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
1348477	predicted	3	5.49433175840104	enhancer	molregno	1348477	CCCCCCCCCCOc1cccc(O)c1C(=O)\C=C\c2ccc(C)cc2	8559	2
448037	predicted	3.01756812013063	5.14407260246487	enhancer	molregno	448037	C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c5ccccc5	857	5
704094	predicted	3.94384676094892	5.21454111927531	enhancer	molregno	704094	Clc1ccc2c(NCCCN3CCN(CC3)C4C5CC6CC(CC4C6)C5)ccnc2c1	4549	3
1995015	predicted	4.34575033481416	3.31273496424594	inhibitor	molregno	1995015	OC1CCN(CC1)S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC45CC6CC(CC(C6)C4)C5)cc2F	11046	2
1279309	predicted	4.58464393726402	3.08775996020911	inhibitor	molregno	1279309	CC1CCN(CC1)C(=O)c2ccc3c(c2)c4CN(CCc4n3CC=C)C5CCCC5	8060	2
208728	predicted	4.31163338386317	3.56342344474699	inhibitor	molregno	208728	CCN(CC)C(=O)c1ccc(cc1)C(N2CCN(CC3CC3)CC2)c4ccccc4	1655	4
400814	predicted	4.5835	3.63413875355604	inhibitor	molregno	400814	NCCCCCN(CCCc1ccccc1)C(=O)CCCc2c[nH]c3ccccc23	3025	4
400878	predicted	4.5835	3.6494555441781	inhibitor	molregno	400878	NCCCCCCCN(Cc1ccccc1)C(=O)CCCc2c[nH]c3ccccc23	3025	5
373634	predicted	4.5835	4.03341928374713	inhibitor	molregno	373634	O=C(CCCCCN1CCN(CC1)c2ccccc2)NC3CCCc4ccccc34	2851	5
551610	predicted	3.01683732173718	5.18408633687755	enhancer	molregno	551610	Cl.CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc2ccccc2)C(C)C)C(=O)O	1565	3
1412401	predicted	3.13071968632009	5.34887134483257	enhancer	molregno	1412401	CC(CCN1CCC(CN2C(Cc3ccccc3)CNC2=S)CC1)c4ccccc4	7820	2
1224212	predicted	3.00872120498441	5.36151043819318	enhancer	molregno	1224212	S=C1NC[C@H](Cc2ccccc2)N1CC3CCN(CCCCc4ccccc4)CC3	7820	3
549068	predicted	4.4315	3.47125676652993	inhibitor	molregno	549068	Cl.O=C([C@@H]1CCCN1C(=O)c2cccc(c2)C(=O)N3CCC[C@H]3C(=O)N4CCNCC4)N5CCCC5	71	2
232991	predicted	4.4315	3.38046444976901	inhibitor	molregno	232991	O=C([C@@H]1CCCN1C(=O)c2cccc(c2)C(=O)N3CCC[C@@H]3C(=O)N4CCCC4)N5CCNCC5	71	2
1607596	predicted	3.08714645754672	4.99851713591678	enhancer	molregno	1607596	CCCN1C(=O)N(CCC)c2nc3N(CC(=O)N4CCN(CC4)c5ccccc5)CCCn3c2C1=O	362	6
1114345	predicted	3.02907387724558	5.03467449346325	enhancer	molregno	1114345	Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)c3cnn(C)c3C4CCN(CC4)C(=O)OC(C)(C)C	7282	5
12705	predicted	3.05149429630902	5.13536368713441	enhancer	molregno	12705	CCN(Cc1ccc(F)cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2.CC(=O)O	332	2
12704	predicted	3.05149429630902	5.13536368713441	enhancer	molregno	12704	CCN(Cc1ccccc1F)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2.CC(=O)O	332	2
1201893	predicted	3.03201174869246	5.15493644753133	enhancer	molregno	1201893	C[C@H]1[C@@H](C[C@@H]2C[C@H]1C2(C)C)NCc3coc(n3)c4ccc(OC5CCCCC5)cc4	7682	3
2009964	predicted	3.30965428059671	5.08383134672083	enhancer	molregno	2009964	CC(=CC(=O)N[C@@H]1CC[C@@H](CCN2CCC(CC2)c3coc4ccccc34)CC1)C	11232	4
1761680	predicted	4.33425	3.32919861107831	inhibitor	molregno	1761680	C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSc4cccnn4	9800	4
937702	predicted	3.89643102693321	5.83564349286198	enhancer	molregno	937702	CCOC(=O)C1CCN(CC1)C(C2=C(O)C=C(C)N(CCOC)C2=O)c3ccc(OCC)cc3	6245	7
2033278	predicted	3.00575016740708	5.26645368239212	enhancer	molregno	2033278	COC[C@H]1CN[C@H](C)CN1CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(OC)cc4)cc23	11264	3
536796	predicted	3.11670685474468	5.10673628836434	enhancer	molregno	536796	CCCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cc(NCC)cc(c2)N3CCCC3=O	3968	2
907147	predicted	3.19646450207457	5.09594859772729	enhancer	molregno	907147	CN1CCN(CN2C(=O)C3C4C=CC(C5C4C6C5C(=O)N(CN7CCN(C)CC7)C6=O)C3C2=O)CC1.CC(=O)O	1991	3
299962	predicted	4.979	2.53442150458378	inhibitor	molregno	299962	C(CNC1CCN(CC(c2ccccc2)c3ccccc3)CC1)CN4CCCC4	2354	3
885265	actual	5.813	2.00043451177402	inhibitor	molregno	885265	CCN(CC)c1ccc(cc1)[C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)NCc4occc4	5068	9
844743	actual	3	8.99995656838041	enhancer	molregno	844743	CC1CCCCN1CCCNC(=O)Cn2cc3CCc4oc(C(=O)N5CCCC5)c(C)c4c3n2	4904	7
209101	predicted	3.14482217740073	5.05368929436031	enhancer	molregno	209101	Cc1cc(C)c(c(C)c1)S(=O)(=O)[C@@H](CNC(=O)C2=NOC3(CCC(CNC4=NCCCN4)CC3)C2)C(=O)O	925	5
345761	predicted	4.38798883105219	3.85562372866893	inhibitor	molregno	345761	C\C(=C/C(=O)O)\C=C\CN(CC1CC1)c2cc(cc3c2CCC3(C)C)C(C)(C)C	2658	4
1020107	predicted	4.3703704018519	3.12758018539753	inhibitor	molregno	1020107	CCOc1cccc(CN(CC)CC2CCCN(CCc3cccc(OC)c3)C2)c1O	6900	7
128756	predicted	3.15278491229497	5.18912918130906	enhancer	molregno	128756	CCOC(=O)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2	494	2
879549	predicted	3.00258281038503	8.99995656838041	enhancer	molregno	879549	CCCCc1ccc(NC(=O)CSC2=NC(=O)N(CCN(CC)CC)C3=C2CCCC3)cc1	6632	11
17694	predicted	3.19646450207457	5.4917690759856	enhancer	molregno	17694	N[C@@H](Cc1ccc(O)cc1)C(=O)NC2CCCCC[C@H](NC(=O)C3(CCCC3)CCNC2=O)C(=O)O	1979	2
553349	predicted	3	5.50446429075782	enhancer	molregno	553349	Cl.Cl.CCCC\N=C(\N)/c1ccc(cc1)N2CCN(CC2)c3ccc(cc3)\C(=N/CCCC)\N	1887	3
2086430	predicted	3.03367464347437	5.07553202931011	enhancer	molregno	2086430	C(CCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@H]12)CNCc5ccccc5	3591	3
299901	predicted	3.03682217186541	5.07925036858474	enhancer	molregno	299901	CCN(CC)CCCNC1CCN(CC(c2ccccc2)c3ccccc3)CC1	2354	3
299900	predicted	3	5.07925036858474	enhancer	molregno	299900	CCN(CC)CCCNC1CCN(CCc2ccc(cc2)c3ccccc3)CC1	2353	3
345690	predicted	4.33425	3.92303428949001	inhibitor	molregno	345690	CCCCN(C\C=C\C(=C\C(=O)O)\C)c1cc(cc2c1CCC2(C)C)C(C)(C)C	2658	4
244727	predicted	3.2043221373837	5.35762309594122	enhancer	molregno	244727	OC(C1CCCC1)(C(=O)NC2CCN(CC3CCCCCC3)CC2)c4ccccc4	1731	4
1588189	predicted	3.24035504662921	5.02225071938284	enhancer	molregno	1588189	COc1cc2CC[N+](C)(CCCCCCCc3cccc(OC)[n+]3C)Cc2cc1OC.[O-]S(=O)(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F	9376	2
312952	predicted	4.34161343019255	2.52178825141419	inhibitor	molregno	312952	CC(C)[C@@H](\C=C(/C)\C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@@H](O)C(C)(C)c1ccccc1)C(C)(C)C	2432	3
180533	predicted	3	5.28697085200291	enhancer	molregno	180533	CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)OC(=[N+]=[N-])C(=O)OCC)C1=O	1120	3
377519	predicted	3.02180301246103	5.37274228610057	enhancer	molregno	377519	CCOC(=O)NC(C1CCCCC1)C(=O)N2C[C@H]3[C@@H](C2C(=O)N[C@@H](CC4CC4)C(=O)C(=O)N)C3(C)C	507	3
143449	predicted	3.02528854415636	5.95537057830075	enhancer	molregno	143449	CN1C[C@@H]2CN(c3ccccc3)C4(CCN(CC4)C5CCCCCCCC5)[C@@H]2C1	1924	5
1063223	predicted	3.04204006660085	6.27868511337907	enhancer	drug	CYCLOBUXOPHYLLINE K	C\C=C/1\C(=O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@@]45C[C@@]35CC[C@]12C)N(C)C	7127	2
1174336	predicted	3.04944321144753	5.03121010706855	enhancer	molregno	1174336	CC1CCN(CC1)[C@@H]2CC[C@@H](CC2)c3ccc(OCCCN4CCCCC4)cc3	7628	4
360643	predicted	3	5.5907484869	enhancer	molregno	360643	CCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)C2(C)C)C(=O)C(=O)N	507	2
377335	predicted	3	5.5907484869	enhancer	molregno	377335	CCC(NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C3CCCCC3)C2(C)C)C(=O)C(=O)N	507	3
121463	predicted	5.0225	2.91911087511858	inhibitor	molregno	121463	CC(C)N(C(C)C)C(=O)[C@H]1CCC2C3CC=C4C=C(CC[C@]4(C)C3CC[C@]12C)P(O)O	2143	3
377493	predicted	3.04360602492206	5.0392546451492	enhancer	molregno	377493	CC(C)(C)NC(=O)NC(C(=O)N1C[C@@H]2OC(C)(C)[C@@H]2C1C(=O)N[C@@H](CC3CC3)C(=O)C(=O)N)C(C)(C)C	275	3
485437	predicted	3.32954085770548	5.11581568288385	enhancer	molregno	485437	CCCCCCCCCCCCCCCCOc1cc(NC(=O)C)ccc1C(=O)OC	3332	2
188314	predicted	4.64924210876578	3.49929390836315	inhibitor	molregno	188314	CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(CCCCC(=O)O)c1C	511	2
377363	predicted	3	5.3887367154079	enhancer	molregno	377363	CCCC[C@H](NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)N	507	3
377246	predicted	3	5.5907484869	enhancer	molregno	377246	CC(C)C[C@H](NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)N	507	3
43424	predicted	4.50303162053404	3.2406998565429	inhibitor	molregno	43424	CCCCCCCCCCCCCCCCCCN(C)c1ccc(cc1)C(=O)O	620	2
43457	predicted	4.4196146631799	3.88131762503023	inhibitor	molregno	43457	CCCCCCCCCCCCCCCCCN(CC)c1ccc(cc1)C(=O)O	620	2
204693	predicted	3.13643540705996	5.49759217647553	enhancer	molregno	204693	COc1ccc(CNCCCN2CCN(CCCN(CC(C)C)CC(C)C)CC2)cc1	929	3
246392	predicted	4.88234959999419	3.276682450084	inhibitor	molregno	246392	[Br-].[Br-].CC[N+](CC)(CCCCCCCCCCCC[N+](CC)(CC)CC=C)CC=C	1177	2
45926	predicted	4.46848036365421	2.77373672627457	inhibitor	molregno	45926	Clc1cc2C(=O)C=C(Oc2c(c1)c3nn[nH]n3)c4cccc(\C=C\c5ccc6ccccc6n5)c4	744	2
47372	predicted	3.04628357275927	5.23427259990626	enhancer	molregno	47372	Cc1nnc2CN=C(c3ccccc3Cl)c4cc(C#Cc5cccc6ccccc56)sc4n12	1843	3
45893	predicted	4.32756508376895	3.59481677147535	inhibitor	molregno	45893	O=C1C=C(Oc2ccc(cc12)c3nn[nH]n3)c4cccc(\C=C\c5ccc6ccccc6n5)c4	744	2
35765	predicted	3.05433837445911	4.98212356191782	enhancer	molregno	35765	O=C1C2C(OC3(C2C(=O)N1c4ccc5OCOc5c4)C(=O)c6ccccc6C3=O)c7ccccc7	952	2
1726494	predicted	4.3313646631799	3.62937333076021	inhibitor	molregno	1726494	Brc1ccc(cc1)n2c(cc(C=C3C(=O)NC(=O)NC3=O)c2c4ccccc4)c5ccccc5	9591	2
359189	predicted	4.30538203043791	3.35252537791555	inhibitor	molregno	359189	Clc1ccccc1C(=O)Nc2cccc(c2)c3nc4cc(NC(=O)c5ccccc5Cl)ccc4[nH]3	2749	2
650115	predicted	5.49491932888412	2.82510214075764	inhibitor	molregno	650115	OC(=O)c1ccccc1c2ccccc2C(=O)Nc3ccc4c(Cc5cc(F)ccc45)c3	4450	8
2087895	predicted	4.68530301246103	2.70726873946817	inhibitor	molregno	2087895	OC(=O)c1cccc(c1)N2N=C(\C(=C\c3oc(cc3)c4ccccc4)\C2=O)c5ccccc5	4606	2
1567549	predicted	4.55098424570535	3.07302136059364	inhibitor	molregno	1567549	O=C1NC(=S)NC2=C1C(Nc3nc4NC(C5=C(NC(=S)NC5=O)c4cc23)c6ccccc6)c7ccccc7	9257	2
650114	predicted	5.492	2.85742723959198	inhibitor	molregno	650114	OC(=O)c1ccccc1c2ccccc2C(=O)Nc3cccc4Cc5ccccc5c34	4450	4
650113	predicted	5.492	2.85742723959198	inhibitor	molregno	650113	OC(=O)c1ccccc1c2ccccc2C(=O)Nc3ccc4Cc5ccccc5c4c3	4450	4
650783	predicted	5.49500647302991	2.83800184065617	inhibitor	molregno	650783	OC(=O)c1ccccc1c2ccccc2C(=O)Nc3ccc4c(Cc5ccccc45)c3	4450	7
296255	predicted	3.13087767342271	5.20233029547052	enhancer	molregno	296255	Oc1c2CN(C(c3ccc4OCOc4c3)c2nc5ccccc15)c6ccc(cc6)n7ccnc7	2312	2
375226	predicted	3.01322684902717	4.99957133956204	enhancer	molregno	375226	C(Oc1ccccc1)C#Cc2cc(cs2)c3n[nH]c4c3Cc5cc(Cn6ccnc6)ccc45	2861	3
77087	predicted	4.44870961034197	2.05063102645544	inhibitor	molregno	77087	O[C@@H]1[C@@H](Cc2ccc3ccccc3c2)COc4cc(ccc14)c5cc(Cl)ccc5C(=O)O	292	3
1346669	predicted	4.7488646631799	2.41705205074594	inhibitor	molregno	1346669	CN1C=C(C(=O)Nc2ccc(c3ccccc3)c(c2)C(F)(F)F)C(=O)c4ccc(CCC(=O)O)cc14	8543	4
583385	predicted	3.05082725998442	5.14363142247101	enhancer	molregno	583385	Cc1cn(Cc2ccc3ccccc3c2)c4c(\C=C\C(=O)NS(=O)(=O)c5cccs5)cc(F)cc14	4052	3
888961	predicted	4.33239215205997	2.84467693108475	inhibitor	molregno	888961	COc1ccc(cc1)[N+]2=C3C=C(O)C(=NN3C(=O)C(=C2[O-])Cc4ccccc4)c5ccccc5	6851	6
427393	predicted	4.73202624319036	3.68027775192166	inhibitor	molregno	427393	C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15	3276	2
2040047	predicted	4.3104816968423	3.41429275175072	inhibitor	molregno	2040047	O=C1N=C(OCC2COc3ncccc3O2)C=C4N1CCc5cc(ccc45)c6ccc7[nH]ncc7c6	11318	2
1348924	predicted	4.28175	3.43372729413874	inhibitor	molregno	1348924	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C/c3ccc(OCC(=O)c4ccccc4)cc3)\C2=O	7080	2
1427129	predicted	4.50355089089364	3.6640719873148	inhibitor	molregno	1427129	COc1ccccc1Oc2c(NS(=O)(=O)c3ccccc3)nc(nc2OCCOc4ncc(Br)cn4)c5ncccn5	8797	3
151801	predicted	3.25352350324831	5.12625143925266	enhancer	molregno	151801	NC(=O)COc1cccc2c[n+](CC3=C(N4[C@H](SC3)[C@H](NC(=O)CSc5cc(Cl)ccc5Cl)C4=O)C(=O)[O-])ccc12	2066	2
632297	predicted	3	5.00525552712936	enhancer	molregno	632297	COc1nc(c(Sc2ccc(Cl)cc2)c(c3ccc(cc3)N(C)C)c1C#N)c4ccccc4	4392	2
1346670	predicted	4.6635	2.77710102964338	inhibitor	molregno	1346670	CN1C=C(C(=O)Nc2ccc(c3ccccc3)c(c2)C(F)(F)F)C(=O)c4ccc(NCCC(=O)O)cc14	8543	3
208086	predicted	4.34191688987611	3.20937049560708	inhibitor	molregno	208086	OC(=O)[C@H]1[C@H](CN2C(=O)N=C3C=CC=CN3C2=O)CC[C@@H]1Sc4ccc(cc4)c5ccc(cc5)C#N	157	6
2010843	predicted	3	5.68993856201682	enhancer	molregno	2010843	Cc1cc(C(=O)O)c2nc([nH]c2c1)c3c(F)c(F)c(c(F)c3F)c4ccc(CN5CCCCC5)cc4	11213	2
1998784	predicted	3.13056968357501	5.51680752099364	enhancer	molregno	1998784	OC(=O)c1ccc(cc1)N2CC3(CCN(Cc4cc(ccc4c5ccc(F)nc5)C(F)(F)F)CC3)OC2=O	11003	2
885202	actual	3	5.36797678529459	enhancer	molregno	885202	CC1=C(Oc2c(cccc2C1=O)C(=O)N3CCN(CC3)c4ccccc4F)c5ccccc5	6015	5
689520	predicted	3.37690330774072	5.22357510670029	enhancer	molregno	689520	COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c4ccc(cc4)c5ccc6cn(C)nc6c5)C(=O)c2c1	4515	2
1530839	predicted	3.24232959147371	5.21253070374764	enhancer	molregno	1530839	Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(n1)c6ccccc6	9155	2
1752951	predicted	4.88446017414851	2.32777686382339	inhibitor	molregno	1752951	OC(=O)c1cc(ccc1O)n2c3CCCCc3c(c4ccccc4)c2c5ccccc5	9677	2
1752949	predicted	6.0605	2.32777686382339	inhibitor	molregno	1752949	OC(=O)c1cc(ccc1O)n2c3CCCCc3cc2c4ccc(cc4)c5ccccc5	9677	2
2053218	predicted	4.84943369300393	2.59101739575569	inhibitor	molregno	2053218	Cc1cc(cc(C)c1NC(=O)c2cc(cc3ccccc23)c4cccc(CO)c4)C(=O)O	3202	2
1512927	predicted	3.11410622803514	5.05039961525236	enhancer	molregno	1512927	COc1ccc(cc1)c2cc3ccccc3nc2\C=C\C(=O)c4ccc(OC)cc4OC	540	5
1512928	predicted	3.11410622803514	5.05039961525236	enhancer	molregno	1512928	COc1ccc(cc1)c2cc3ccccc3nc2\C=C\C(=O)c4c(OC)cccc4OC	9066	5
1512930	predicted	3.128318371202	5.05039961525236	enhancer	molregno	1512930	COc1ccc(cc1)c2cc3ccccc3nc2\C=C\C(=O)c4cc(OC)cc(OC)c4	9063	5
1366633	predicted	4.401	2.50071665716122	inhibitor	molregno	1366633	Cc1ccc(COc2ccc(\C=C\3/SC(=S)N([C@@H](Cc4ccccc4)C(=O)O)C3=O)cc2)cc1	7080	3
306433	predicted	4.28909270725055	2.84473747407491	inhibitor	molregno	306433	COc1ccc(COc2ccc(\C=C\3/SC(=S)N(CC(=O)O)C3=O)cc2OCc4ccccc4)cc1	2396	3
1978678	predicted	3.22381616237	5.26668845257088	enhancer	molregno	1978678	CCc1ncnc(c2ccc(C(=O)N3CCn4c(C)cnc4C3)c(Cl)c2)c1C#Cc5ccc(N)nc5	10934	3
1342092	predicted	3	5.06151670329702	enhancer	molregno	1342092	FC(F)(F)Oc1ccc(Cc2ccc(cc2)C3=CC(=O)c4cc(ccc4N3)N5CCNCC5)cc1	8507	2
716064	predicted	4.8275	5.83118134416059	both	molregno	716064	[I-].[I-].C[n+]1cccc2cc(\C=C\3/CC\C(=C/c4ccc5c(ccc[n+]5C)c4)\C3=O)ccc12	4618	2
105938	predicted	3.03633835410172	5.2403106743067	enhancer	molregno	105938	COC(=O)c1cccc(O)c1C(=O)c2c(O)cc(cc2O)C(=O)O[C@@H]3CNC[C@H]3NC(=O)c4ccc(O)cc4	1436	7
1970473	predicted	4.40175651815871	2.65243212008364	inhibitor	molregno	1970473	CC\C(=C(\c1ccc(\C=C\C(=O)O)cc1)/c2ccc3[nH]ncc3c2OC)\c4ccccc4	10754	2
1947704	predicted	4.34767133623979	3.10058273327778	inhibitor	molregno	1947704	CC\C(=C(/c1ccc2[nH]ncc2c1)\c3ccc(\C=C\C(=O)O)cc3OC)\c4ccccc4	10754	3
1947749	predicted	4.34004508781302	3.10058273327778	inhibitor	molregno	1947749	CC\C(=C(\c1ccc(\C=C\C(=O)O)cc1)/c2ccc3[nH]ncc3c2)\c4ccccc4OC	10754	3
961862	predicted	3	5.44073140609402	enhancer	molregno	961862	COc1cc(cc(OC)c1OC)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5cccc(C)c5	6218	4
1989021	predicted	3.05629100976647	5.10944567625394	enhancer	molregno	1989021	CN1OC2(N=C1N)c3cc(ccc3CC24CCc5ccccc5C4)c6cccc(c6)C#N	11100	2
1989035	predicted	3.05629100976647	5.10944567625394	enhancer	molregno	1989035	CN1O[C@]2(N=C1N)c3cc(ccc3C[C@]24CCc5ccccc5C4)c6cccc(c6)C#N	11100	2
1349280	predicted	4.52178063169585	4.21769146278823	both	molregno	1349280	Oc1cccnc1CN2CCC3(CC2)C(=O)N(c4cnc5ccccc5c4)c6ccccc36	2557	2
885150	actual	3	8.99995656838041	enhancer	molregno	885150	Cc1ccc2nc(O)c(cc2c1)C(N3CCc4ccccc34)c5nnnn5Cc6ccccc6	5364	20
10125	predicted	3	5.23022005921422	enhancer	molregno	10125	Fc1ccc(cc1)C(OC2CC3CCC(C2)N3Cc4ccc(Cl)c(Cl)c4)c5ccc(F)cc5	31	6
1988998	predicted	3.09256714551855	5.14360558697054	enhancer	molregno	1988998	CN1OC2(N=C1N)c3cc(ccc3CC24CCc5ccccc5CC4)c6cc(Cl)cc(Cl)c6	11100	2
1989000	predicted	3.16078484904853	5.14360558697054	enhancer	molregno	1989000	CN1OC2(N=C1N)c3cc(ccc3CC24CCc5ccccc5CC4)c6ccc(F)c(Cl)c6	11100	2
1988992	predicted	3.16078484904853	5.14360558697054	enhancer	molregno	1988992	CN1OC2(N=C1N)c3cc(ccc3CC24CCc5ccccc5CC4)c6cc(F)cc(Cl)c6	11100	2
623920	predicted	4.34961134103995	4.03680898343729	inhibitor	molregno	623920	Clc1cccc(c1)N2C(=O)Nc3c(cccc3C2=O)C(=O)NC4CCN(Cc5ccccc5)CC4	4336	3
101975	predicted	3	5.16209318373728	enhancer	molregno	101975	Fc1ccc(cc1)N2[C@@H]3CCN(CCCC(=O)c4ccc(F)cc4)C[C@H]3c5cc(F)ccc25	329	6
413609	predicted	3.13290529859304	5.72174922398871	enhancer	molregno	413609	COc1ccc(c2oc(CN)c(n2)C(=O)N3CCC(O)(CC3)c4ccccc4)c5ccc(nc15)C(F)(F)F	3124	5
125464	predicted	4.4812385865403	4.60773954910048	both	molregno	125464	CO[C@]1(NC(=O)Cc2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)OCc4cccc(c4)C(F)(F)F)CSc5nnnn5C	1798	2
60103	predicted	3.05690977545327	5.20522278519403	enhancer	molregno	60103	CN(CCCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CC(c2ccccc2)c3ccccc3	1949	2
755175	predicted	3.01096991999884	5.04370609438762	enhancer	molregno	755175	COc1ccc(cc1)C2\C=C/CN(CC(=O)N2Cc3ccc(F)cc3)C(=O)Oc4ccccc4	6773	3
359226	predicted	4.53109797677964	3.13391120477616	inhibitor	molregno	359226	Fc1ccc(cc1)c2ccc(cn2)C(=O)NCc3cccc4cc(CN5CCOCC5)cnc34	2750	2
139435	predicted	4.42166026640342	2.05063102645544	inhibitor	molregno	139435	CCCN1c2ccc(Cc3c[nH]c4ccccc34)cc2N(CC(=O)O)C(=O)c5ccccc15	1103	3
473997	predicted	3	5.10770484878835	enhancer	molregno	473997	COc1c(CN(C)C)cccc1c2cc3c(Nc4ccc5[nH]ccc5c4C)c(cnc3s2)C#N	3653	4
1514496	predicted	3.02802671106724	5.05098191502197	enhancer	molregno	1514496	Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)C#N	9074	3
116434	predicted	4.35220415949333	3.02230892404335	inhibitor	molregno	116434	CCCc1nc(c(\C=C\C(=O)O)n1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)n5cccc5	571	5
300828	predicted	3.21300180515294	4.99038997871301	enhancer	molregno	300828	O=C(N1CCCCC1)N2CCn3cc(C4=C(C(=O)NC4=O)c5cnc6cnccn56)c7cccc(C2)c37	2357	3
1064172	predicted	3.01143937264017	5.04050742170228	enhancer	molregno	1064172	OC(=O)C1CN(Cc2ccc(cc2)c3oc4ccc(CCc5ccccc5)cc4c3)C1	7121	3
1988994	predicted	3.06821770352998	5.27328628334783	enhancer	molregno	1988994	CN1OC2(N=C1N)c3cc(ccc3CC24CCc5ccccc5CC4)c6cccc(Cl)c6	11100	2
1998811	predicted	3	4.99396418160137	enhancer	molregno	1998811	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)cc5ccc(nc15)C(F)(F)F	11003	2
1998810	predicted	3.42988136124617	4.99396418160137	enhancer	molregno	1998810	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)cc5cnc(cc15)C(F)(F)F	11003	2
311252	predicted	3.28956071166541	5.00517352464916	enhancer	molregno	311252	COc1cc2CCN(C(CC(c3ccccc3)c4ccccc4)c2cc1OC)C(=O)C(F)(F)F	2421	3
1014804	predicted	3.02241745824095	7.20592725950257	enhancer	molregno	1014804	Cc1ccc(cc1)C2CC(=O)N(Cc3ccc(F)cc3)c4c2c(C)nn4c5nc(C)cc(C)n5	6201	3
956069	predicted	3.01278949499257	7.13921326170961	enhancer	molregno	956069	Cc1ccc(cc1)C2CC(=O)N(Cc3ccccc3F)c4c2c(C)nn4c5nc(C)cc(C)n5	6201	3
6841	predicted	3.24893572186198	5.07532527790313	enhancer	molregno	6841	CC[C@@H](NC(=O)c1c(OCCO)c(nc2ccccc12)c3ccccc3)c4ccccc4	2217	3
772679	actual	3	5.03476210625921	enhancer	molregno	772679	CN1\C(=C/C(=O)COC(=O)CNC(=O)c2ccc3ccccc3c2)\C(C)(C)c4ccccc14	5192	19
938355	predicted	3.00447475404059	5.21594444999906	enhancer	molregno	938355	COC(=O)c1ccc(cc1)[C@H]2Nc3ccc(cc3[C@H]4C=CC[C@@H]24)S(=O)(=O)Nc5ccc(C)cc5	5217	10
798858	actual	3	5.26884531229258	enhancer	molregno	798858	CC1(OC(=O)C2CCCC2)C(=O)C=C3C=C(N(CCc4ccccn4)C=C3C1=O)c5ccsc5	4731	14
857149	actual	3	5.10473535052001	enhancer	molregno	857149	COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc4ccccn4	4735	8
97514	predicted	4.33425	2.9361849480918	inhibitor	molregno	97514	CN(C)C(=O)n1cc(C(=O)[C@@H]2CSC(N2)c3cccnc3)c4ccc(OCc5ccccc5)cc14.OC(=O)C(=O)O	1390	2
800451	predicted	4.46694210509385	3.06631208262007	inhibitor	molregno	800451	COc1ccc(cc1)c2nnc(SCC(=O)Nc3c(C)cccc3C)nc2c4ccc(OC)cc4	6910	4
214994	predicted	3.1185924679526	5.53247500388387	enhancer	drug	INDOLYLYLMALEIMIDE 1	O=C1NC(=O)C2=C1c3cn(CCOCCOCCOCCn4cc2c5cccnc45)c6ccccc36	1459	12
1760885	predicted	3.03367464347436	5.9513427613297	enhancer	molregno	1760885	C[C@@H]1CN(CCN1c2ccc(cn2)C#N)c3nnc(CCc4ccccc4)c5ccccc35	9825	2
177564	predicted	3.11751113042691	5.19869620363315	enhancer	molregno	177564	OC(=O)C[C@@H]1Nc2ccc(cc2CN(CCc3cccnc3)C1=O)C(=O)NCc4nc5ccccc5[nH]4	996	3
684106	predicted	4.37942268841836	3.11939935247198	inhibitor	molregno	684106	O=C(NNc1nc(nc(n1)N2CCc3ccccc3C2)N4CCc5ccccc5C4)c6ccncc6	3914	2
32497	predicted	4.78776365983353	2.25855629486499	inhibitor	molregno	32497	CCCCc1oc2ccccc2c1C(O)c3ccc(cc3)c4ccc(OCC(=O)O)cc4	1605	2
154298	predicted	3	5.75379899926012	enhancer	molregno	154298	Clc1ccc(CCOc2cc(cc3OCOc23)C(=O)NCC4CCN(CC4)c5ccncc5)c(Cl)c1	1546	2
357655	predicted	4.31707135851253	3.38989039281003	inhibitor	molregno	357655	CC(C)N1CCN(CC1)C2=Nc3cc(Cl)ccc3N(NC(=O)c4ccccc4Cl)c5ccccc25	2741	3
159207	predicted	3.0416164707859	5.33200843360502	enhancer	molregno	159207	CN(C)CCCN(C(=O)c1sc2ccccc2c1Cl)c3ccccc3SCc4ccccc4	23	2
2071364	predicted	4.36593369300393	3.27792689228081	inhibitor	molregno	2071364	CNc1ncc2C=C(C(=O)N(CC3COC4(CNC4)OC3)c2n1)c5ccc(cc5Cl)c6cccc(C)n6	11434	3
545005	predicted	3.19684797677964	5.05932311594144	enhancer	molregno	545005	Cl.O[C@H](CCCN1CCC2C(C1)c3cc(F)ccc3N2c4ccc(F)cc4)c5ccc(F)cc5	329	6
618947	predicted	3	5.74890363551162	enhancer	molregno	618947	CC1(CCCN(C1)C(=O)NCc2ccc(cc2)c3ccccc3C(F)(F)F)c4ccccc4	4303	6
87036	predicted	3	5.16756815238945	enhancer	molregno	87036	O[C@H](CCCN1CC[C@@H]2[C@@H](C1)c3cc(F)ccc3N2c4ccc(F)cc4)c5ccc(F)cc5	329	6
86544	predicted	3	5.16756815238945	enhancer	molregno	86544	O[C@H](CCCN1CC[C@H]2[C@H](C1)c3cc(F)ccc3N2c4ccc(F)cc4)c5ccc(F)cc5	329	6
101503	predicted	3	5.16756815238945	enhancer	molregno	101503	OC(CCCN1CC[C@@H]2[C@@H](C1)c3cc(F)ccc3N2c4ccc(F)cc4)c5ccc(F)cc5	329	6
101479	predicted	3	5.16756815238945	enhancer	molregno	101479	OC(CCCN1CC[C@H]2[C@@H](C1)c3cc(F)ccc3N2c4ccc(F)cc4)c5ccc(F)cc5	329	6
290146	predicted	3	5.16756815238945	enhancer	molregno	290146	OC(CCCN1CC[C@H]2C(C1)c3cc(F)ccc3N2c4ccc(F)cc4)c5ccc(F)cc5	329	6
291944	predicted	3	5.19643573289963	enhancer	molregno	291944	OC(CCCN1CC[C@@H]2C(C1)c3cc(F)ccc3N2c4ccc(F)cc4)c5ccc(F)cc5	329	2
977716	actual	3	8.99995656838041	enhancer	molregno	977716	COc1cccc(CN(C)C(=O)c2ccc(OCC(=O)Nc3cccc(c3)C(F)(F)F)c(OC)c2)c1OC	6601	13
1998706	predicted	3.19223776691036	4.99396418160137	enhancer	molregno	1998706	CC(C)n1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)c(n1)c5ccc(F)c(F)c5F	10989	2
1998753	predicted	3	5.19921950873857	enhancer	molregno	1998753	CC(C)(C)n1cc(CN2CCC3(C2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)c(n1)c5ccc(F)c(F)c5F	10989	2
1569897	predicted	3.66525	5.97572238583691	enhancer	molregno	1569897	C[C@@H]1C[C@]23OC(=C(C)C2=O)CC(C)(C)\C(=C\C(=O)\C(=C/C3=C1)\C)\c4ccc(cc4)C(F)(F)F	9272	8
707615	predicted	3.13624530228869	5.12187400229306	enhancer	molregno	707615	Cc1cc(C=C2C(=O)Nc3ccc(F)cc23)c4ccccc(OCCN5CCC[C@H]5CO)c14	4572	7
372883	predicted	3.11144703655172	5.23765832153728	enhancer	molregno	372883	OC(=O)c1ccccc1OCCN2CCC(CC2)c3cn(Cc4occc4)c5cc(F)ccc35	2388	6
563576	predicted	3.03383380645703	5.47660506965347	enhancer	molregno	563576	Cc1ccc2c3O[C@@H](CN4CCCN(CC4)c5ccc6cc(F)ccc6n5)COc3ccc2n1	3839	3
490714	predicted	3.02335281217516	5.3959361840298	enhancer	molregno	490714	Cn1c(CN2C[C@@H]3C(COc4cccc(c4)c5ccccc5)[C@@H]3C2)nc6ccccc16	3625	2
829177	predicted	3.00559540405925	5.11757921706399	enhancer	molregno	829177	Cc1ccc(CNC(=O)CN2C(=O)CC(=Nc3ccccc23)c4ccc(C)c(C)c4)cc1	5979	4
870551	actual	3	5.45425837176016	enhancer	molregno	870551	Cc1ccc(OCCn2c(nc3ccccc23)C4CN(Cc5ccccc5)C(=O)C4)cc1	4677	14
1614727	predicted	3	5.43517078645893	enhancer	molregno	1614727	N=C1NC(C(=O)N1C2CCCCC2)(c3ccccc3)c4cccc(Oc5ccccc5)c4	9465	2
410336	predicted	3	5.00246325672676	enhancer	molregno	410336	COc1ccc2nccc(C3CN(C4CCN(Cc5oc6ccccc6c5)CC4)C(=O)O3)c2c1	3079	2
764377	actual	3	5.28806501849961	enhancer	molregno	764377	COc1cc(OC)cc(c1)C(=O)NC2CCN(CC2)C(=O)N3c4ccccc4Sc5ccccc35	4810	9
867349	predicted	3.01335651568032	5.1553770189329	enhancer	molregno	867349	COc1cc(ccc1O)C2C3=C(O)CC(C)(C)CC3=NC4=C2C(=O)NC(=O)N4Cc5ccccc5	4767	12
51380	predicted	5.3615	3.39962813362151	inhibitor	molregno	51380	OC(=O)C(COc1ccccc1)C[C@@H](Cc2ccc(cc2)c3ccccc3)C(=O)NCc4nn[nH]n4	421	2
1162812	predicted	4.29962432743004	3.41038134271051	inhibitor	molregno	1162812	CC(C)c1nc2c(C)cc(C)nc2n1[C@H]3CCc4cc(ccc34)c5ccccc5c6nnn[nH]6	1197	3
579503	predicted	3.07371563150162	5.52661027026512	enhancer	molregno	579503	CCN1C2CCC1CC(C2)c3ccnc4c(c5cccc6[nH]ncc56)c(nn34)c7ccncc7	4034	3
23279	predicted	3.08306581162065	5.0568245938392	enhancer	molregno	23279	Cc1nc2nc(N)nc(N)c2c(c1CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)c4ccccc4	1156	3
903102	actual	3	5.38886035082012	enhancer	molregno	903102	COc1ccc(CCN2C(C(Oc3ccccc3C)C2=O)c4ccc5OCOc5c4)cc1OC	6220	16
73932	predicted	3.87535602492206	5.11315565297559	enhancer	molregno	73932	CCCOc1ccc2[C@H](N(CC(=O)O)[C@H](c3ccc(OC)cc3)c2c1)c4ccc5OCOc5c4	2301	2
5035	predicted	3.20964403498839	5.03679587433333	enhancer	molregno	5035	COc1ccc(cc1)[C@@H]2[C@H]([C@@H](CN2CCOc3ccccc3)c4ccc5OCOc5c4)C(=O)O	261	3
70408	predicted	4.561	2.97378281105589	inhibitor	molregno	70408	OC(=O)CCNC(=O)[C@@H](C[C@@H](Oc1ccccc1)C(=O)O)Cc2ccc(cc2)c3ccccc3	2011	2
51378	predicted	4.67358201953293	3.6671303724848	inhibitor	molregno	51378	OC(=O)CNC(=O)[C@@H](C[C@@H](COc1ccccc1)C(=O)O)Cc2ccc(cc2)c3ccccc3	421	2
50957	predicted	4.67358201953293	3.6671303724848	inhibitor	molregno	50957	OC(=O)CNC(=O)[C@@H](C[C@H](COc1ccccc1)C(=O)O)Cc2ccc(cc2)c3ccccc3	421	2
268663	predicted	4.67358201953293	3.6671303724848	inhibitor	molregno	268663	OC(=O)CNC(=O)[C@@H](CC(COc1ccccc1)C(=O)O)Cc2ccc(cc2)c3ccccc3	421	2
1324814	predicted	3	4.99738146925053	enhancer	molregno	1324814	COc1ccc(OC)c(c1)N2C(S\C(=C\c3ccccc3)\C2=O)c4cc(OC)c(OC)c(OC)c4	8310	2
1137498	predicted	3.15107526975295	5.86149765455875	enhancer	molregno	1137498	COc1ccc(cc1)[C@H]2CN(CCc3ccc(Cl)cc3)C[C@@H]2CNC(=O)c4cccc(Cl)c4	7436	2
2441	predicted	3.03322632464826	5.32712695815036	enhancer	molregno	2441	CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCCNC(=O)c4ccc(Cl)cc4)C(=O)O	873	3
539493	predicted	3.03509436152951	5.06218606756302	enhancer	molregno	539493	Cl.Oc1cc2CCN(CCc2cc1S(=O)(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)C5CCC5	3905	3
589100	predicted	3	5.02117459091213	enhancer	molregno	589100	CCO\C(=C/1\C(C2=C(CC(CC2=O)c3ccc(OC)c(OC)c3)N=C1C)c4cccc(Cl)c4)\O	4151	9
2023391	predicted	4.6635	2.82646851515944	inhibitor	molregno	2023391	CCCCn1c(cc2cc(F)ccc12)C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)c(F)c3	11078	2
181475	predicted	3	5.3897316155885	enhancer	molregno	181475	OC1(CCN(CCC(c2ccccc2)c3ccccc3)CC1)c4cccc(c4)C(F)(F)F	1351	4
340963	predicted	3.04328915156784	5.37375274852215	enhancer	molregno	340963	COc1ccc(F)cc1c2ccc3NC(C)(C)C=C(CSCCc4ccccc4)c3c2	2629	6
371433	predicted	3.17310978429427	5.00899835590685	enhancer	molregno	371433	O=C1OC(CN1C2CCN(Cc3ccccc3)CC2)(c4ccccc4)c5ccccc5	2838	3
1704724	predicted	4.46137661365245	2.89580530562869	inhibitor	molregno	1704724	Cl.Cl.Oc1ccc2C[C@H]3N(CC4(O)CC4)CC[C@@]5(Cc6nc7ccccc7cc6C[C@@]35O)c2c1	9419	4
1385905	predicted	3.33443192331827	5.16384595737737	enhancer	molregno	1385905	CCO[C@]12Cc3c([nH]c4ccccc34)[C@@H]5Oc6c(O)ccc7C[C@H]1N(CC=C)CC[C@@]25c67	902	4
1141935	predicted	4.77222425483853	2.32777686382339	inhibitor	molregno	1141935	CC(C)(NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(cc1)c2ccccc2)c3ccccc3	7454	3
761422	actual	3	5.26884531229258	enhancer	molregno	761422	CCOC(=O)c1c(C)oc2c3ccccc3c(O)c(C(N4CCCCC4)c5cccnc5)c12	5462	22
1444215	predicted	3.1202295356215	5.40767563104643	enhancer	molregno	1444215	Cc1oc(nc1CN(Cc2occc2)Cc3ccc(OC(C)(C)C(=O)O)cc3)c4ccccc4	8859	3
159188	predicted	3.0416164707859	5.37874317342815	enhancer	molregno	159188	CN(C)CCCN(C(=O)c1cc2ccccc2s1)c3ccccc3SCc4ccccc4	23	2
259079	predicted	3.04144743747593	4.9994252262838	enhancer	molregno	259079	COc1ccc2c(c1)c3c4CNC(=O)c4c5c6ccccc6n(C)c5c3n2CC(O)CN(C)C	2241	12
352981	predicted	3.07784270725055	5.41737940423349	enhancer	molregno	352981	CC(NC(=O)Nc1ccc(cc1)c2c(N)nc(N)nc2COCc3ccccc3)c4ccccc4	2690	2
126024	predicted	3.13607791633741	5.32983755483812	enhancer	molregno	126024	CCCc1nc(C)n2nc(CC(=O)OCC)nc2c1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5	742	2
21713	predicted	4.34027925753898	3.47931743186814	inhibitor	molregno	21713	CC(C)C1=CC(=O)C(=C(C=C1)C(C2=C(O)C(=O)C=C(C=C2)C(C)C)c3ccc(O)cc3)O	964	2
690532	predicted	3	5.14716484486584	enhancer	molregno	690532	Oc1cccc(c1)C2CCN(CCCNc3nc4ccccc4n3c5ccc(Cl)cc5)CC2	4509	2
1823724	predicted	3.04268233158995	4.98468258581527	enhancer	molregno	1823724	Cl.COc1ccc(NC(=O)c2ccccc2NC(=O)c3ccc(cc3)N4CCCN(C)CC4)cc1Cl	9862	2
1835020	predicted	3.62439235868421	5.71362191477108	enhancer	molregno	1835020	CC(Nc1cc(F)cc(F)c1)c2cc(cc3C(=O)C=C(Oc23)N4CCOCC4)C(=O)N5CCCCC5	10038	5
82166	predicted	3.0132905298593	5.17605021582917	enhancer	molregno	82166	[Na+].C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])COC(=O)C3=CN(CCF)c4c(F)c(N5CCN(C)CC5)c(F)cc4C3=O	204	16
2032898	predicted	3.05629100976647	5.01756741391806	enhancer	molregno	2032898	CNC(=O)N1CCN(CC1)c2ccc(Nc3ncc(c(Nc4cccc(NC(=O)C=C)c4)n3)C(F)(F)F)c(OC)c2	11279	2
1172266	predicted	3.05629100976647	5.05981407985225	enhancer	molregno	1172266	Cc1ccc(cc1)S(=O)(=O)N(CCN2CCCCC2)CC(O)c3cc(nc4c(cccc34)C(F)(F)F)C(F)(F)F	7622	2
591305	predicted	4.55806616237	2.93882910548683	inhibitor	molregno	591305	CC(C)CC[C@@H](N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F	4192	7
2023389	predicted	4.6635	2.49912616311007	inhibitor	molregno	2023389	CCCCn1c(cc2ccccc12)C(=O)Nc3ccc(Cn4nc(C)c(CC(=O)O)c4C)c(F)c3	11078	2
436748	predicted	3	5.01905680594142	enhancer	molregno	436748	Fc1ccc(cc1)n2ncc3C[C@]4(CN5CCOCC5)CN(CCC4=Cc23)S(=O)(=O)c6ccccc6	3208	2
1029108	predicted	3.02407221166339	5.38213037872924	enhancer	molregno	1029108	Cl.COc1cccc2sc(nc12)N(CCCN(C)C)C(=O)C(c3ccccc3)c4ccccc4	4804	23
920091	actual	3	5.06963592814139	enhancer	molregno	920091	COc1ccc(cc1OC)C(=O)NCCCc2nc3ccccc3n2Cc4ccccc4C	6213	7
858582	actual	3	5.32735893438633	enhancer	molregno	858582	CCN(CC)CCNC(=O)c1ccc(NC(=O)c2ccc(cc2)C(=O)c3ccccc3)cc1	6122	8
176019	predicted	4.28878635017179	3.15720101540036	inhibitor	molregno	176019	CCCCC(=O)N(c1ccc(Nc2c3ccccc3nc4c(C)cccc24)c(OC)c1)S(=O)(=O)C	1604	2
2039729	predicted	3.22639469684891	5.5987366276716	enhancer	molregno	2039729	CCN(CC)C(=O)COc1ccc2C3=CC(=NC(=O)N3CCc2c1)OCC4COc5ccccc5O4	11318	2
31617	predicted	3.26415797611483	5.36712760412231	enhancer	molregno	31617	CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc4ccc(OC)cc4)N5[C@H]6CCC[C@H]6N=C15	1377	2
431174	predicted	3.13868877625058	5.48065348880748	enhancer	molregno	431174	COc1cc(ccc1OCC(=O)N2CCN(CC2)c3ccccc3)c4cc5N(C)C(=O)N(C)C(=O)c5[nH]4	3268	3
769122	actual	3	5	enhancer	molregno	769122	Cn1c(CCN2CCN(CC2)c3ccccn3)nc4cc(NC(=O)COc5ccc(cc5)[N+](=O)[O-])ccc14	6639	5
1026229	predicted	3	5.19069220619411	enhancer	molregno	1026229	COc1ccc(cc1)C(=O)N2c3ccc(C)cc3C(C)(CC2(C)C)c4ccccc4	4679	6
1032420	predicted	3.01653668468233	5.15960841622926	enhancer	molregno	1032420	COc1cccc(c1)C(=O)N2c3cc(C)ccc3C(C)(CC2(C)C)c4ccccc4	4679	7
864450	predicted	3	5.68211185341742	enhancer	molregno	864450	COc1cccc(c1)C(=O)N2c3ccc(C)cc3C(C)(CC2(C)C)c4ccccc4	4679	5
1426767	predicted	3.11410622803514	5.1722812674165	enhancer	molregno	1426767	CN(CCCCCOc1ccc(cc1)c2oc3ccccc3c2)Cc4ccccc4	8782	2
551394	predicted	3	5.41473310685871	enhancer	molregno	551394	Cl.COC(=O)c1ccccc1SCC(CN(C)C)C(=O)c2ccc(OCc3ccccc3)cc2	1100	4
421981	predicted	3	5.05151958571918	enhancer	molregno	421981	C[C@H](CCCN1CCc2ccccc2C1)N(c3cc(Cl)ccc3CO)S(=O)(=O)c4ccc(Cl)cc4	3166	7
2033877	predicted	3.1661316232413	5.37106933616261	enhancer	molregno	2033877	CC(N(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H]3C[C@@H](C3)C(=O)O)c4ccc(Cl)c(Cl)c4	11172	2
2030431	predicted	3.5105	5.37106933616261	enhancer	molregno	2030431	CC(N(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H]3C[C@@H](C3)C(=O)O)c4ccc(Cl)c(F)c4	11172	2
331195	predicted	3.31101631914269	5.15824339810064	enhancer	molregno	331195	OC1(CCN(CCCC(c2ccccc2)c3ccccc3)CC1)c4ccc(Cl)cc4	1351	2
154747	predicted	3	5.24860327128065	enhancer	molregno	154747	COc1cccc(CCOc2cc(ccc2F)C(=O)NCC3CCN(CC3)c4ccncc4)c1	1546	2
154727	predicted	3	5.24860327128065	enhancer	molregno	154727	COc1ccc(CCOc2cc(ccc2F)C(=O)NCC3CCN(CC3)c4ccncc4)cc1	1546	2
2009184	predicted	3	5.21242067315188	enhancer	molregno	2009184	OC(=O)C1CN(Cc2ccc(cc2)c3noc(COCC4(CCCCC4)c5ccc(F)cc5)n3)C1	11026	2
1149209	predicted	3.92429099807545	5.39331999020593	enhancer	molregno	1149209	[Na+].O[C@H](CCn1c(nc(C(=O)NCc2ccccc2)c1C3CC3)c4ccc(F)cc4)C[C@@H](O)CC(=O)[O-]	7518	4
156403	predicted	3.00908896959319	5.06579551767479	enhancer	molregno	156403	Cn1cc(nn1)c2ccc3c(c2)c(cn3c4ccc(F)cc4)C5CCN(CCN6CCNC6=O)CC5	1415	10
495396	predicted	3.00483210370756	7.02625061278811	enhancer	drug	GSK-1819799A	COc1cc(ccc1Nc2nc(Nc3cccc(F)c3C(=O)O)c4cc[nH]c4n2)N5CCN(CC5)C(C)C	3750	37
1312552	predicted	3	5.25348680424594	enhancer	molregno	1312552	Br.C1CNC(=NC1)N\N=C\C=C/c2ccc3nc(cn3c2)c4ccc(\C=C\C=N\NC5=NCCCN5)cc4	8202	2
371358	predicted	3	5.79679985538445	enhancer	molregno	371358	CCC(C)c1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccc(cc4)C(C)C	2836	2
1591298	predicted	3	5.79679985538444	enhancer	molregno	1591298	CC[C@H](C)c1ccc(cc1)N2[C@@H](Nc3ccccc3C2=O)c4ccc(cc4)C(C)C	2836	2
759136	actual	3	5	enhancer	molregno	759136	COc1ccc(OC)c(NC(=S)N2CCC(CC2)C(O)(c3ccccc3)c4ccccc4)c1	5080	9
973094	actual	3	5.14017870316504	enhancer	molregno	973094	CCCCc1ccc(NC(=O)COc2ccc(cc2)C(=O)Nc3ccccc3OCC)cc1	6229	6
1607951	predicted	3.37223052155068	5.26114264399434	enhancer	molregno	1607951	COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)N4CCN(C)CC4)c5cc6OCOc6cc25	602	4
1565404	predicted	4.97594459504383	4.25181242352861	both	molregno	1565404	[I-].[I-].C1CC[n+]2ccc(NCCOCCNc3cc[n+](CC1)c4ccccc34)c5ccccc25	9242	2
1449389	predicted	3	5.49630487702663	enhancer	molregno	1449389	O=C(N[C@@H]1CC[C@@H](CCN2CCc3ccc(cc3C2)C#N)CC1)c4cc5ccccc5[nH]4	10757	2
1823722	predicted	4.28934941235771	3.4166119598336	inhibitor	molregno	1823722	Cl.COc1cccc(NC(=O)c2ccccc2NC(=O)c3ccc(cc3)N4CCCN(C)CC4)c1	9862	2
1823711	predicted	4.28934941235771	3.4166119598336	inhibitor	molregno	1823711	Cl.COc1ccc(NC(=O)c2ccccc2NC(=O)c3ccc(cc3)N4CCCN(C)CC4)cc1	9862	2
2023360	predicted	4.6635	2.49912616311007	inhibitor	molregno	2023360	CCc1nn(Cc2ccc(NC(=O)c3c(C)c4ccccc4n3C)cc2)c(CC)c1CC(=O)O	11078	2
1096477	actual	3	5.36797678529459	enhancer	molregno	1096477	COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c3cccc(C)c3C)cc1	7370	4
1605407	predicted	3	5.27545193638003	enhancer	molregno	1605407	C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5onc(n5)c6ccc(Br)cc6	9403	6
529599	predicted	3	5.88786332719346	enhancer	molregno	529599	CN(CCCCCN1CCC(C1)NC(=O)Nc2ccc(cc2)C(F)(F)F)C(=O)\C=C\c3ccc(Cl)c(Cl)c3	3932	3
540823	predicted	3	5.29263809258436	enhancer	molregno	540823	Clc1ccc(\C=C\C(=O)NCCCCCN2CCC(CC2)NC(=O)Nc3ccc(cc3)C#N)cc1Cl	11	3
537809	predicted	3	5.43319859590408	enhancer	molregno	537809	Clc1ccc(\C=C\C(=O)NCCCCCN2CCC(CC2)NC(=O)Nc3cccc(c3)C#N)cc1Cl	11	3
2030437	predicted	3.5105	5.37106933616261	enhancer	molregno	2030437	C[C@@H](N(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H]3C[C@@H](C3)C(=O)O)c4ccc(Cl)cc4	11172	2
1571466	predicted	3.08323294157181	5.21343248142356	enhancer	molregno	1571466	CC(C)(O)c1nc2cc(Cl)ccc2n1[C@@H]3CC[C@@H](CC3)NC[C@H]4Cc5ccc(cc5C4)C#N	9263	4
417001	predicted	3.09256714551855	5.1811173526594	enhancer	molregno	417001	COc1ccc(cc1)C2CCN(CC3CCC(C3)NC(=O)\C=C\c4cc(F)c(F)c(F)c4)CC2	3131	2
417003	predicted	3.09256714551855	5.1811173526594	enhancer	molregno	417003	COc1ccc(cc1)C2CCN(C[C@H]3CC[C@H](C3)NC(=O)\C=C\c4cc(F)c(F)c(F)c4)CC2	3131	2
417002	predicted	3.09256714551855	5.1811173526594	enhancer	molregno	417002	COc1ccc(cc1)C2CCN(C[C@@H]3CC[C@@H](C3)NC(=O)\C=C\c4cc(F)c(F)c(F)c4)CC2	3131	2
372944	predicted	3.02907068328137	5.00031656192133	enhancer	molregno	372944	CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c4ccc(cc14)C(F)(F)F	2388	6
451809	predicted	3	5.0417577034295	enhancer	molregno	451809	Cl.CCOC(=O)[C@@H](Oc1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc1)C(C)C	3369	2
451810	predicted	3	5.0417577034295	enhancer	molregno	451810	Cl.CCOC(=O)[C@H](Oc1ccc(NC(=O)C2CC=NN2C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)cc1)C(C)C	3369	2
1925540	predicted	3	5.1427665557315	enhancer	molregno	1925540	CN(CC(O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)[C@@H](N2CCN(CC3CC3)CC2)c4ccccc4	10730	3
1269193	predicted	4.48532526975295	3.13745398708057	inhibitor	molregno	1269193	CC(C)CCC(N1CCC(CC1)C(F)(F)F)c2ccc(CC(=O)O)cc2c3ccc(cc3)C(F)(F)F	7981	2
1269208	predicted	4.4864323058149	2.73261542545198	inhibitor	molregno	1269208	CC(C)(C)CC(N1CCC(CC1)C(F)(F)F)c2ccc(CC(=O)O)cc2c3ccc(cc3)C(F)(F)F	7981	10
525431	predicted	3.00456800617299	5.55882333064492	enhancer	molregno	525431	CC[C@H](C)CNC(=O)c1cncc(c1)c2cccc(CNC3Cc4ccccc4C3)c2.OC(=O)C(F)(F)F	3916	2
269824	predicted	3.00880972619076	5.6336143566154	enhancer	molregno	269824	C(CN1CCN(C\C=C\c2cccnc2)CC1)OC(c3ccccc3)c4ccccc4	193	3
536421	predicted	4.3083193375088	2.6489852502501	inhibitor	molregno	536421	Cc1ccc(cc1)C(=O)Nc2cccc(CN3CCCN(Cc4ccc(O)cc4)CC3)c2.OC(=O)C(F)(F)F	3940	2
538971	predicted	4.3083193375088	3.82385633247426	inhibitor	molregno	538971	Cc1ccc(NC(=O)c2ccc(CN3CCCN(Cc4cccc(O)c4)CC3)cc2)cc1.OC(=O)C(F)(F)F	3940	3
531661	predicted	4.3083193375088	3.82385633247426	inhibitor	molregno	531661	Cc1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(O)c4)CC3)c2)cc1.OC(=O)C(F)(F)F	3940	3
1017873	predicted	3	5.08834645736629	enhancer	molregno	1017873	Cc1onc(C)c1C(=O)N2CCC3(CC2)CCN(CC3)c4cccc(c4)c5ccccc5	5413	6
1015262	predicted	3.02439178134605	5.17799510627242	enhancer	molregno	1015262	CCN(CC)c1ccc2C=C(C(=O)Oc2c1)C3=Nc4sc5CC(CCc5c4C(=O)N3)C(C)(C)C	6932	6
859167	predicted	3.00451013538554	4.98936907994408	enhancer	molregno	859167	CCOc1ccc(CCNC(=O)c2cc3c(nn(C)c3s2)c4ccc(OC)c(OC)c4)cc1OCC	6048	9
1068052	predicted	3.22717965709254	5.04269070043203	enhancer	molregno	1068052	CCOc1cc(ccc1NC(=O)CN2CCOCC2)c3cccc4C(=O)C=C(Oc34)N5CCOCC5	7152	4
1840705	predicted	3	5.38630665776523	enhancer	molregno	1840705	COc1ccc2ccn(C3=NN(Cc4cccc(NC(=O)OCCCCN(C)C)c4)C(=O)C=C3)c2c1	10059	2
1581759	predicted	3	5.13040273174838	enhancer	molregno	1581759	CC(C)(C(c1ccccc1)c2ccc3c(cnn3C4CCCCCC4)c2)C(=O)Nc5nncs5	9331	2
1974257	predicted	4.50256909867779	2.49840455064742	inhibitor	molregno	1974257	CN1CCN(CC1)C(=O)c2cc3cc(Nc4nccc(n4)c5cc(ccn5)C(C)(C)C)ccc3[nH]2	2415	2
582499	predicted	3.15344406447039	5.3604193445221	enhancer	molregno	582499	CC(C)Oc1ccc(Oc2ccc(c(C)c2)c3ccc(cc3C)C(C)NC(=O)C)cc1	4079	3
416994	predicted	3.15107526975295	5.01860955255075	enhancer	molregno	416994	COc1ccc(cc1)C2CCN(CC3CCC(C3)NC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC2	3131	2
416995	predicted	3.15107526975295	5.01860955255075	enhancer	molregno	416995	COc1ccc(cc1)C2CCN(CC3CCC(C3)NC(=O)\C=C\c4cc(Cl)cc(Cl)c4)CC2	3131	2
416997	predicted	3.15107526975295	5.01860955255075	enhancer	molregno	416997	COc1ccc(cc1)C2CCN(C[C@H]3CC[C@H](C3)NC(=O)\C=C\c4cc(Cl)cc(Cl)c4)CC2	3131	2
416996	predicted	3.15107526975295	5.01860955255075	enhancer	molregno	416996	COc1ccc(cc1)C2CCN(C[C@@H]3CC[C@@H](C3)NC(=O)\C=C\c4cc(Cl)cc(Cl)c4)CC2	3131	2
2033892	predicted	4.28625	3.62118882201101	inhibitor	molregno	2033892	C[C@@H](N(Cc1ccc(OCCN2C(=O)CN(C)C2=O)c(C)c1)[C@@H]3C[C@@H](C3)C(=O)O)c4ccc(Cl)cc4	11172	2
1982856	predicted	3.01150033481416	5.33902787249787	enhancer	molregno	1982856	COc1cc2CC(=O)N(C3CCC(CC3)C(=O)C)C(c4ccc(Cl)cc4)c2cc1OC(C)C	11262	2
1999492	predicted	3	4.98325404189382	enhancer	molregno	1999492	Cc1ccc(cc1NC(=O)NCC2CCNCC2)C(=O)N3CCC(F)(CC3)c4ccc(cc4)C#N	10975	2
1612193	predicted	4.31696017414851	2.39530104868978	inhibitor	molregno	1612193	CCN(CC)C(=O)C(N1CCN(CC1)c2ccc(cc2F)c3noc(n3)C4CC4)c5ccccc5	9451	2
585101	predicted	3	5.09685581818102	enhancer	molregno	585101	CCc1ccc(cc1)C(=O)N2CCCn3cccc3C2c4ccc(cc4)C(C)(C)C	4118	3
193144	predicted	3.24278419974585	5.31157418731045	enhancer	molregno	193144	C[C@H](Cc1ccccc1)[C@H](C(=O)C)C(=C)CC[C@]23O[C@H](c4onc(C)n4)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
943017	predicted	3.00787148522749	5.57904285826563	enhancer	molregno	943017	OC(=O)C(=O)O.C(COc1ccccc1)OCCN2CCN(CC2)C(c3ccccc3)c4ccccc4	5023	17
1096943	predicted	3	5.22731540846894	enhancer	molregno	1096943	CCOc1cccc(c1)C2N(CCc3c2[nH]c4ccccc34)C(=O)CCC5CCCC5	4789	2
901436	predicted	3.07499977819705	5.2231225334624	enhancer	molregno	901436	CCOc1ccc(cc1)C2N(CCc3c2[nH]c4ccccc34)C(=O)CCC5CCCC5	4789	8
409865	predicted	3.0603273683588	5.47098568830462	enhancer	molregno	409865	CCc1ccccc1N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c3cccc(C)c3	3075	2
159825	predicted	3.00920026785133	5.01321598020985	enhancer	molregno	159825	COc1cc2c(nc(OCCO)nc2cc1OCCO)c3cc(OCC4CC4)cc(OCC5CC5)c3	1661	6
1594354	predicted	5.05193436263226	3.64615531941238	inhibitor	molregno	1594354	[Br-].C[N+]1(CCCC#N)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c3ccccc3)c4ccccc4)C2	3876	2
2076495	predicted	4.38375	2.76202122191421	inhibitor	molregno	2076495	NC[C@@H]1CC[C@H](CC1)C(=O)NC(Cc2ccccc2)c3cc(ccn3)c4ccc(N)cc4	10000	2
110623	predicted	4.6340594734352	4.13819545035333	inhibitor	molregno	110623	CN(C)CCNC(=O)c1nccc2c(C)c3c(cc12)c4cc(OCCCCC(=O)O)ccc4n3C	1391	4
2078859	predicted	4.34389806441598	3.20531237713444	inhibitor	molregno	2078859	CN1CCN(CCCOc2ccc3c(OCCN4C(=O)Oc5cc(C)ccc45)ccnc3c2)CC1	11507	2
877937	predicted	5.07921245607028	4.36290053115575	inhibitor	molregno	877937	COc1ccc(cc1)N2CCN(CC2)C(CNC(=O)c3ccc(OC)c(OC)c3)c4cccnc4	4944	2
893908	actual	5.468	2.00043451177402	inhibitor	molregno	893908	COc1cc(cc(OC)c1OC)C(=O)NCC(N2CCN(CC2)c3ccccc3)c4cccnc4	4944	4
863737	predicted	5.07921245607028	4.46913205723572	inhibitor	molregno	863737	COc1ccc(cc1OC)C(=O)NCC(N2CCN(CC2)c3ccccc3OC)c4cccnc4	4944	5
177369	predicted	4.38186449036758	4.18515502932564	inhibitor	molregno	177369	O=C(NC1CN2CCC1CC2)c3cccc4[nH]c(CN5CCN(CC5)c6ccc7OCOc7c6)nc34	1302	4
142039	predicted	3.00228787452803	5.04023085083593	enhancer	molregno	142039	C[C@H](Cc1ccccc1)[C@H](OC(=O)C)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3OC(=O)C)C(=O)O	70	2
141497	predicted	3.12081356998869	5.12325617324257	enhancer	molregno	141497	COC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(O2)C(=O)O	70	2
216390	predicted	3.00228787452803	5.25495507211412	enhancer	molregno	216390	COC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(O2)C(=O)O	70	2
141668	predicted	3.08130500483513	5.16715580619976	enhancer	molregno	141668	COC(=O)O[C@@H]1[C@@H](O)[C@]2(O[C@]1(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)O[C@H](C(=O)O)[C@@]2(O)C(=O)O)C(=O)O	70	2
1605402	predicted	3	5.20914459234955	enhancer	molregno	1605402	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2c5onc(n5)c6ccc(Br)cc6	9403	5
786131	actual	7.616	2.00043451177402	inhibitor	molregno	786131	CCN(CCNC(=O)C1CCN(Cc2nc(oc2C)c3cccc(Cl)c3)CC1)c4ccccc4	4812	29
950209	actual	5.389	2.00043451177402	inhibitor	molregno	950209	CCN(CCNC(=O)C1CCN(Cc2nc(oc2C)c3ccc(Cl)cc3)CC1)c4ccccc4	4812	23
303540	predicted	5.494	2.59795919919705	inhibitor	molregno	303540	CCc1nc2N(CCn2c1C(=O)NN3CCN(CC3)c4ccccc4F)c5c(C)cc(C)cc5C	2367	2
1752267	predicted	3	5.11288837496045	enhancer	molregno	1752267	CC(Cc1ccc(F)cc1)C(C)c2cc(O)c3C4=C(CCC(C)C4)C(C)(C)Oc3c2	9752	3
1752263	predicted	3.12945338271983	5.11288837496045	enhancer	molregno	1752263	CC(CCCc1ccc(F)cc1)c2cc(O)c3C4=C(CCC(C)C4)C(C)(C)Oc3c2	9752	3
1153670	predicted	4.672	3.33179649136343	inhibitor	molregno	1153670	CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3.OS(=O)(=O)[O-]	6126	85
1153670	predicted	4.672	3.33179649136343	inhibitor	molregno	1153670	CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3.OS(=O)(=O)[O-]	6126	85
1339143	predicted	4.0243422877958	5.1471122698798	enhancer	molregno	1339143	C[N@+]1(CC2CC2)C3CCC1C[C@H](CC(C#N)(c4ccccc4)c5ccccc5)C3	3876	2
1013677	predicted	4.55225	4.27596210133096	inhibitor	molregno	1013677	CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccccc3	6126	8
1369477	predicted	3.32489879847324	5.54332875438104	enhancer	molregno	1369477	CC\C(=C/C1=[N+](C)c2ccccc2C1(C)C)\C=C/3\N(C)c4ccccc4C3(C)C	8665	2
632091	predicted	3.10379785749272	5.09144830164069	enhancer	molregno	632091	C[C@@H]1CCCN1CCc2ccc3nc(ccc3c2)c4ccc(cc4)N5CCCCC5	4384	3
193392	predicted	3.24278419974585	5.23562180191258	enhancer	molregno	193392	C[C@H](Cc1ccccc1)[C@H](C(=O)C)C(=C)CC[C@]23O[C@H](c4n[nH]c(C)n4)[C@@](O)(C(=O)O)[C@](O2)([C@H](O)[C@H]3O)C(=O)O	70	2
1086764	predicted	3.03367464347437	5.15435173539494	enhancer	molregno	1086764	CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)Cc2ccccc2)cc1)Cc3ccccc3	7256	2
478428	predicted	3	5.24694073802413	enhancer	molregno	478428	Cc1nc(CN2CCN(CC2)c3cccc4[nH]c(nc34)c5ccc(cc5)C(C)(C)C)c(C)s1	3422	2
478359	predicted	3	5.24694073802413	enhancer	molregno	478359	Cc1nc(C)c(CN2CCN(CC2)c3cccc4[nH]c(nc34)c5ccc(cc5)C(C)(C)C)s1	3422	2
392712	predicted	3	5.38622550666117	enhancer	molregno	392712	Cn1cncc1CN2CC(Cc3cc(ccc23)C#N)N(CC4CCN(CC4)S(=O)(=O)C)S(=O)(=O)c5ccccn5	2974	2
257601	predicted	3.02300066962833	5.08964062108893	enhancer	molregno	257601	CC(C)(C)c1ccc(cc1)S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc4ncc[nH]4)c2)C(=O)O	1012	4
124445	predicted	4.40538721931658	3.85064746588315	inhibitor	molregno	124445	CCCCCCCN1CCC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(=O)O	911	4
364075	predicted	3.17310978429427	5.09070666737051	enhancer	molregno	364075	COc1ccc(cc1)C2CC3(CC(C2C(=O)C3)c4ccc(OC)cc4)N5CCCCC5	2789	3
1425313	predicted	4.37547339529735	2.41379309414011	inhibitor	molregno	1425313	Cc1cccc(C[C@H](N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2)C(=O)O)c1	8780	4
321537	predicted	3	5.17826207552438	enhancer	molregno	321537	COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NC3CCN(CC3)C4CCCCC4	2499	2
436595	predicted	4.30068540705996	3.11411410943556	inhibitor	molregno	436595	OC[C@@H]1CCCN1CCc2ccc(cc2)C3=CCC4CN(Cc5ccccc5)CC34	3206	2
436646	predicted	4.30068540705996	3.11411410943556	inhibitor	molregno	436646	OC[C@H]1CCCN1CCc2ccc(cc2)C3=CCC4CN(Cc5ccccc5)CC34	3206	2
930590	actual	3	5.10473535052001	enhancer	molregno	930590	O=C(NCc1ccccc1)c2ccc(cc2)C(=O)N(C3CCCCC3)C4CCCCC4	5084	11
905223	actual	3	4.98262590393058	enhancer	molregno	905223	CCCCN(CCCNC(=O)c1oc(CS(=O)(=O)c2ccc(OC)cc2)cc1)Cc3ccccc3	6102	3
1564291	predicted	3.1661316232413	5.00932003492307	enhancer	molregno	1564291	CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)N(CC(=O)O)CC(=O)O)c(OC)cc2[C@H](N1)c3ccccc3	9224	2
912796	actual	3	5.62973141792582	enhancer	molregno	912796	COc1cccc(c1)c2ccc(NC(=O)C3CCCN(CCCn4nc(C)cc4C)C3)cc2	7010	10
173609	predicted	3.02300066962833	5.07982043464554	enhancer	molregno	173609	O=C(CN1CCCCC(NC(=O)c2ccc(cc2)c3ccccc3)C1=O)NCC4CCNCC4	2135	4
584539	predicted	3.05290739610867	5.30345345703979	enhancer	molregno	584539	O=C(NCc1ccccc1)c2cnc(NCCCN3CCCC3)nc2NCCc4ccccc4	4105	3
82504	predicted	4.31696017414851	3.09879937158481	inhibitor	molregno	82504	C[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)C2(CCCC2)c3ccccc3)n4cnc5c(NC6CCCC6)ncnc45	97	2
793431	actual	3	5.54967192186827	enhancer	molregno	793431	CN1CCN(CC1)c2cc(C)c3cc(NC(=NCCN4CCc5ccccc5C4)S)ccc3n2	5406	17
145668	predicted	3.00228787452803	5.4001517639801	enhancer	molregno	145668	C[C@H](Cc1ccccc1)[C@H](OCC2CC2)C(=C)CC[C@]34O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O3)([C@H](O)[C@H]4O)C(=O)O	70	2
2058270	predicted	3.00841866086859	5.88542166690388	enhancer	molregno	2058270	C[C@]12CC[C@H]3[C@@H](C[C@H](CCCc4ccccc4)c5cc(O)ccc35)[C@@H]1CC[C@@H]2O	216	2
2058271	predicted	3.00841866086859	5.88542166690388	enhancer	molregno	2058271	C[C@]12CC[C@H]3[C@@H](C[C@@H](CCCc4ccccc4)c5cc(O)ccc35)[C@@H]1CC[C@@H]2O	216	2
1162772	predicted	3	6.43380850020173	enhancer	molregno	1162772	C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H](\C=C(/C)\CC[C@H]4[C@H](\C=C(/C)\C2=O)C4(C)C)[C@H]1O	1742	2
1591520	predicted	3.01233361666707	5.20366471877849	enhancer	molregno	1591520	COc1ccc2cc([C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)c(OC)cc2c1	946	2
176248	predicted	3.00114393726401	5.32414532424805	enhancer	molregno	176248	Cc1cccc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(Cc4cccc(Br)c4)CC3	217	3
983018	predicted	3.08043649114506	5.29336686305063	enhancer	molregno	983018	CCc1ccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc4ccccc24)cc1	4686	3
1200237	predicted	3.03274449769439	5.67167858485345	enhancer	molregno	1200237	CC(C)CC(NCc1ccc(C)cc1)c2oc(N3CCOCC3)c(Cc4ccccc4)n2	7689	3
872830	predicted	3.04389810890552	5.31416851608687	enhancer	molregno	872830	Cc1cccc(C)c1OCCCn2c(CCNC(=O)C3CCCCC3)nc4ccccc24	4686	10
898194	predicted	3.12581989514109	5.25569835879468	enhancer	molregno	898194	Cc1ccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc4ccccc24)c(C)c1	4686	3
955125	predicted	3.04441001514365	4.99677256697849	enhancer	molregno	955125	Cc1cc(C)cc(OCCCn2c(CCNC(=O)C3CCCCC3)nc4ccccc24)c1	4686	10
867378	predicted	3.08043649114506	5.29336686305063	enhancer	molregno	867378	Cc1ccccc1OCCCCn2c(CCNC(=O)C3CCCCC3)nc4ccccc24	4686	3
951008	predicted	3.08958840816754	5.2807632706739	enhancer	molregno	951008	Cc1ccc(OCCCCn2c(CCNC(=O)C3CCCCC3)nc4ccccc24)cc1	4686	3
950908	predicted	3.01210367465927	5.13917078513289	enhancer	molregno	950908	CCOc1ccc(NC(=O)N(Cc2cn(CC)c3ccccc23)C4CCCCCC4)cc1	6014	11
1202343	predicted	3.0727211293177	5.66296012938291	enhancer	molregno	1202343	CCC(C)C(NCc1ccccc1OC)c2oc(N3CCCCC3)c(n2)c4ccccc4	7690	4
1202120	predicted	3.03274449769439	5.67167858485345	enhancer	molregno	1202120	CCC(C)C(NCc1ccc(C)cc1)c2oc(N3CCOCC3)c(Cc4ccccc4)n2	7689	4
449875	predicted	3.07393738985006	5.27701250564855	enhancer	molregno	449875	CCOc1ccc(Cc2nc3cc(ccc3n2CC4CCCC4)C(=O)N(CC)CC)cc1	3619	3
585835	predicted	3.00673492869487	5.25134568042894	enhancer	molregno	585835	CCOc1cccc(c1)C2=Nc3cc(ccc3CN2CC4CCCCC4)C(=O)NC(C)C	4140	3
801547	predicted	3.04398823816762	4.98495965892024	enhancer	molregno	801547	CCCCN1CC(CC1=O)c2nc3ccccc3n2CCCCOc4cc(C)cc(C)c4	4677	4
1365223	predicted	3	5.08673917602238	enhancer	molregno	1365223	CCc1nn2c(cccc2c1N(CC3CC3)CC4CCOC4)c5c(C)cc(C)cc5OC	8635	2
1103986	predicted	3	5.21416088400382	enhancer	molregno	1103986	O=C(NCCCc1nc2ccccc2n1CCCCOc3ccccc3)C4CCCCC4	4686	4
282122	predicted	3	5.0174324887368	enhancer	molregno	282122	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)c3cccs3	2122	2
976750	actual	3	5.43195909596147	enhancer	molregno	976750	COc1ccc(NC(=O)CN(C)C(=O)c2cccc(c2)S(=O)(=O)N3CC4(C)CC3CC(C)(C)C4)cc1	6671	8
335891	predicted	3.15779851749411	5.06111180843744	enhancer	molregno	335891	COc1ccc2onc(N3CCN(CCCCNC(=O)c4ccc(cc4)N5CCOCC5)CC3)c2c1	2590	3
484718	predicted	4.37256241929877	2.69109723570707	inhibitor	molregno	484718	C[C@]12CC[C@]3(C1)[C@@H](C[C@@H](OC(=O)c4ccccc4)[C@H]5[C@@](C)(CCC[C@]35C)C(=O)O)C/C/2=N\O	857	2
1443264	predicted	3.14839924079459	5.01336190882694	enhancer	molregno	1443264	CN(C)CCCNc1nc(nc2ccccc12)c3ccc(Cl)cc3NC(=O)CCN4CCN(C)CC4	8844	4
1761687	predicted	3.0853646631799	5.00962008451874	enhancer	molregno	1761687	C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSc4cncc(F)c4	9800	4
408914	predicted	4.60952878023604	3.86681322058617	inhibitor	molregno	408914	COc1ccccc1C2CN3CCCC3c4cc(OCCCN5CCCCC5)ccc24	1340	3
216605	predicted	4.59254550898233	3.63507415023635	inhibitor	molregno	216605	COc1ccc(cc1)C2Oc3ccccc3N(CCCCCN4C(C)CCCC4C)C2=O	105	4
752833	actual	3	5.34748739690298	enhancer	molregno	752833	COCC1CCCCN1C(=O)c2ccc(OC3CCN(CCc4ccccc4)CC3)cc2	6714	5
1057642	predicted	3.61925	5.46628539609251	enhancer	molregno	1057642	CCN(CC)CCOc1ccc(cc1)C2=COc3cc(OCCN(CC)CC)ccc3C2=O	5781	3
1069443	predicted	3.25857249691673	5.01431140649657	enhancer	molregno	1069443	CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1C(CSC1(C)C)C(=O)NC(c2ccccc2)c3ccccc3	778	3
689779	predicted	4.28225066962833	3.14179336551369	inhibitor	molregno	689779	COc1cccc(c1)C2=Cn3cc(OCCCN4CCCCC4)cc3C(=O)N2CC(=O)NC(C)C	4518	2
843029	actual	3	5.10473535052001	enhancer	molregno	843029	Cl.CCOc1cccc2sc(nc12)N(CCCN(C)C)C(=O)c3ccc(cc3)S(=O)(=O)N4CCCCCC4	5694	12
2083146	predicted	4.58901384240497	2.00043451177402	inhibitor	molregno	2083146	CC(C)Oc1cccc(NC(=O)C2(CCN(CC2)c3ncnc4[nH]c5CCCCc5c34)N(C)C)c1	11537	2
384915	predicted	4.66190034846289	2.75384723432585	inhibitor	molregno	384915	CN(C)c1cc2c(Nc3ccc(OC4CCN(CC4)C(=O)CC(C)(C)C)c(C)c3)ncnc2cn1	2917	2
1239536	predicted	4.48899576105942	2.91543840817206	inhibitor	molregno	1239536	CC(C)Oc1ccc(CNC(=O)CCc2c(C)nn(c2C)c3ccc(nn3)N4CCCCC4)cc1	7904	2
2007760	predicted	4.58901384240497	2.34583142387158	inhibitor	molregno	2007760	CC(=O)N1CCN(CC1)c2cccc3c2ccn3c4ccnc(N[C@@H]5CC[C@H](CC5)C(C)(C)O)n4	10888	2
859792	predicted	4.37001333301799	3.50507216735793	inhibitor	molregno	859792	C[C@H](O\N=C(/C)\CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)[C@H](CO)Cc4ccccc4	5239	9
576072	predicted	4.58901384240497	3.86225898659954	inhibitor	molregno	576072	CN(Cc1nc2cccc(N3CCN(CC3)C(=O)OC(C)(C)C)c2[nH]1)C4CCCc5cccnc45	4081	3
1426510	predicted	4.52714539135856	3.28027264793453	inhibitor	molregno	1426510	COc1ccc2C=C(C(N3CCCC4(CCCCC4)C3)c5nnnn5C6CCCC6)C(=O)Nc2c1	8767	2
168213	predicted	4.31674471784585	2.83102664051657	inhibitor	molregno	168213	CCCN1C(=O)C(NC(=O)Nc2cccc(CCC)c2)N=C(N3CCN(C)CC3)c4ccccc14	310	3
1608610	predicted	4.28067464347437	3.04815523405753	inhibitor	molregno	1608610	O=C(NOC1CCCCC1)[C@@H](CCCCCN\C(=N/C#N)\Nc2ccncc2)Cc3ccccc3	9409	3
1608611	predicted	4.28067464347437	3.04815523405753	inhibitor	molregno	1608611	O=C(NOC1CCCCC1)[C@H](CCCCCN\C(=N/C#N)\Nc2ccncc2)Cc3ccccc3	9409	3
1576559	predicted	4.32316964917916	3.32976591796227	inhibitor	molregno	1576559	O=C(CCCCCCN\C(=N/C#N)\Nc1ccncc1)N(Cc2ccccc2)OC3CCCCC3	9319	4
2060569	predicted	4.37763870807188	2.40806431191846	inhibitor	molregno	2060569	O=C(CCCCCCCCc1cn(nn1)c2ccc(cc2)N3CCOCC3)NCc4cccnc4	11404	2
1547271	predicted	3.12700867050961	5.20830232249374	enhancer	molregno	1547271	CCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(=O)N)C(=O)N	1574	5
95833	predicted	4.703	2.46947965669559	inhibitor	molregno	95833	CC1=C(CC(CC(=O)c2ccccc2)C(C(=O)O)C(=O)O)[C@@]3(C)CCCC(C)(C)[C@@H]3CC1	984	3
1989748	predicted	3.22123577020509	5.94438184356057	enhancer	molregno	1989748	CCN(CC)[C@@H]1CC[C@H](CC1)Nc2cc(c(Cl)cn2)c3cccc(NCC4(CCOCC4)C#N)n3	10990	2
643277	predicted	3.06815889512064	5.0729498754308	enhancer	molregno	643277	CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(cc1)c2nccs2)C(=O)NC(=O)[C@@H](C)C(C)C	2471	2
1789025	predicted	4.36353233725212	2.89034977362981	inhibitor	molregno	1789025	Cc1ccc(NCC2[C@@H]3CC[C@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5C[C@@H](O)[C@]4([C@@H]3O)C2=O)cc1	9953	5
1761681	predicted	3	5.27645191926506	enhancer	molregno	1761681	C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSc4cccnc4	9800	4
1761683	predicted	3	5.27645191926506	enhancer	molregno	1761683	C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSc4ccncc4	9800	4
1623037	predicted	4.37361959535593	3.74456690494742	inhibitor	molregno	1623037	C[C@H]1C\C(=C\C=C/C(=O)O[C@@H](Cc2nc(CCCCC(=O)O1)cs2)\C=C(/C)\C=C\CCCO)\C	9499	2
12718	predicted	3.05149429630902	5.13536368713441	enhancer	molregno	12718	CCN(CCc1ccc(F)cc1)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2.CC(=O)O	332	2
12623	predicted	3.05149429630902	5.13536368713441	enhancer	molregno	12623	CCN(CCc1ccccc1F)C(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2.CC(=O)O	332	2
226754	predicted	3.25628329299813	5.08716554478317	enhancer	molregno	226754	C[N+](C)(CC=C)c1ccc(CCC(=O)CCc2ccc(cc2)[N+](C)(C)CC=C)cc1	1231	2
1219	predicted	3.0560794414866	5.03812864327597	enhancer	chemblDrug	VERAPAMIL	COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	18	101
52931	predicted	3.06487895762931	5.14148261563349	enhancer	drug	(S)-VERAPAMIL	COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC	18	12
1362782	predicted	3	5.30061630326422	enhancer	drug	N-Norgallopamil	COc1ccc(CCNCCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC	18	2
1972782	predicted	3	4.98877829571643	enhancer	molregno	1972782	CC[C@@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c3ccc(cc3)N4CCN(C)CC4)C5CCCC5	10982	2
1972784	predicted	3	4.98877829571643	enhancer	molregno	1972784	CC[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c3ccc(cc3)N4CCN(C)CC4)C5CCCC5	10982	2
350921	predicted	3.05214548238439	5.2923972094538	enhancer	molregno	350921	COc1ccccc1N2CCN(CCCN3C(=O)C[C@H](NC(=O)CC4CC5CCC4C5)C3=O)CC2	2719	2
742191	predicted	3.0853646631799	5.0195309171031	enhancer	molregno	742191	CCCN(CCC)C[C@@H]1CCCCN1CCNC(=O)N2c3ccccc3C(=O)Nc4cccnc24	4889	6
123079	predicted	3	5.10713309004951	enhancer	molregno	123079	CCOC(=O)CC1CCN(CC1)C(=O)C(C)(C)C(CC)NC(=O)c2ccc(cc2F)C(=N)N3CCSC3	897	5
2073972	predicted	4.59203646631799	4.2217763144766	inhibitor	molregno	2073972	Cc1cccc(C)c1N2CCN(CCCN3CCC(Cc4ccccc4)CC3)CC2	11455	3
299963	predicted	4.67514133898312	4.47952366630808	inhibitor	molregno	299963	C(CNC1CCN(CC(c2ccccc2)c3ccccc3)CC1)CN4CCCCC4	2354	3
1269212	predicted	3.00841866086859	4.99425254814759	enhancer	molregno	1269212	CCOCCOCc1ccc(N2CCN(CCCCNC(=O)c3ccccc3)CC2)c(OC)c1	7991	6
1269087	predicted	3.00841866086859	4.99425254814759	enhancer	molregno	1269087	CCOCCOCc1ccc(cc1)C(=O)NCCCCN2CCN(CC2)c3ccccc3OC	7991	6
1959978	predicted	3.14322374098776	5.16875503013012	enhancer	molregno	1959978	C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CSC4=NC(=CC(=O)N4C)N	10805	4
345845	predicted	4.38426120190574	3.69093032768816	inhibitor	molregno	345845	CC(=CCN(C\C=C\C(=C\C(=O)O)\C)c1cc(cc2c1CCC2(C)C)C(C)(C)C)C	2658	4
2072583	predicted	3.00998140431479	5.13121475019892	enhancer	molregno	2072583	NCCOCCOCCOCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3	7733	7
409312	predicted	4.31834252134726	4.21655015891732	inhibitor	molregno	409312	CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC2CCCCC2)CC(=O)N3CCOCC3	3096	5
353336	predicted	3.03367464347437	6.44335982885677	enhancer	molregno	353336	CN1C2CCC1C3COC(=O)CCCCCCCCCCC(=O)Nc4ccc(cc4)C3C2	2710	4
182501	predicted	3.79784018874569	5.93920629870189	enhancer	molregno	182501	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCCC=C)C(=O)O)c2ccc3OCOc3c2	261	3
182442	predicted	3.80245078521973	5.93920629870189	enhancer	molregno	182442	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC\C=C\C)C(=O)O)c2ccc3OCOc3c2	261	2
182509	predicted	3.79784018874569	5.93920629870189	enhancer	molregno	182509	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC\C=C/C)C(=O)O)c2ccc3OCOc3c2	261	3
759449	actual	3	5.01737409606942	enhancer	molregno	759449	CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N3CCC(CC3)C(=O)NCCCN4CCCCC4C	6929	3
1972779	predicted	3	4.98877829571643	enhancer	molregno	1972779	CC(C)[C@@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c3ccc(cc3)N4CCN(C)CC4)C(C)(C)C	10982	2
1972781	predicted	3	4.98877829571643	enhancer	molregno	1972781	CC(C)[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c3ccc(cc3)N4CCN(C)CC4)C(C)(C)C	10982	2
585173	predicted	3.111908081185	5.02806263321099	enhancer	molregno	585173	O=C(NCCc1ccccc1)c2cnc(NCCCN3CCCC3)nc2NCC4CCCCC4	4105	3
45276	predicted	3.05149429630902	5.05019134528751	enhancer	molregno	45276	NC(=N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c2n[nH]c(N)n2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N	733	2
2086431	predicted	3.06734928694873	6.56577460692597	enhancer	molregno	2086431	C(CCNCc1ccccc1)CCN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@H]23	3591	3
377531	predicted	3	5.37274228610057	enhancer	molregno	377531	CC(C)OC(=O)NC(C1CCCCC1)C(=O)N2C[C@H]3[C@@H](C2C(=O)N[C@@H](CC4CC4)C(=O)C(=O)N)C3(C)C	507	3
1242775	predicted	3	4.98530773259867	enhancer	molregno	1242775	COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCC4CCNCC4)N5CCCN(C)CC5	4485	5
1227521	predicted	3.08395	5.2055811229037	enhancer	molregno	1227521	COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCC4CCCCN4)N5CCCN(C)CC5	4485	6
889556	predicted	3.23944886322011	5.40078922689718	enhancer	molregno	889556	CCCN1CCN(CCCN=C(S)Nc2ccc3nc(cc(C)c3c2)N4CCN(CC)CC4)CC1	5361	10
403159	predicted	3.12554560067531	4.99734570360907	enhancer	molregno	403159	CCCCCCc1ccc(cc1)C(=O)CCN(C2CCCCC2)C3CCCCC3	3045	4
571202	predicted	3.01143937264017	4.99734570360907	enhancer	molregno	571202	COc1cccc2C(CCCCCN3CCC(CC3)C4CCCCC4)CCCc12	4018	3
1313911	predicted	3.04360602492206	5.571996871098	enhancer	molregno	1313911	CCCCCC(C)SC1(CC(OC(=O)C)C(NC(=O)C)C(O1)[C@H](OC(=O)C)[C@@H](COC(=O)C)OC(=O)C)C(=O)OC	8173	2
377348	predicted	3.14578148774331	5.27962259805811	enhancer	molregno	377348	CCC[C@H](NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C3CCCCC3)C2(C)C)C(=O)C(=O)N	507	3
342700	predicted	3.03367464347437	5.27962259805811	enhancer	molregno	342700	CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C	507	2
229104	predicted	3.23074918250355	5.14334390060506	enhancer	molregno	229104	NCCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)C(=O)C(=O)O	139	3
1780897	predicted	4.48084434113517	2.89587477237398	inhibitor	molregno	1780897	CC(=O)NC(CCCCN\C(=N\C(=O)OC(C)(C)C)\NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(cc1)S(=O)(=O)N	9874	3
377342	predicted	3.05290739610867	5.71820326965007	enhancer	molregno	377342	CCC[C@H](NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)NC(C)(C)C)C3CCCCC3)C2(C)C)C(=O)C(=O)N	507	3
377256	predicted	3.03367464347437	5.27962259805811	enhancer	molregno	377256	CC(C)(C)C[C@H](NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)N	507	3
1076362	predicted	3.23058497258227	6.39112946147139	enhancer	molregno	1076362	CC(C)(C)OC(=O)NCCCCCCCCCNC1CCN(CCc2ccccc2)CC1	7195	5
1548389	predicted	3	5.30432213403	enhancer	molregno	1548389	COC[C@H](C[C@H]1OC2[C@@H](NC(=O)[C@@H](OC)[C@@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)OCO[C@@H]2[C@@H](OC)C1(C)C)OC	8173	44
43422	predicted	4.35725066962833	3.56299114172147	inhibitor	molregno	43422	CCCCCCCCCCCCCCCCCCN(CC)c1ccc(cc1)C(=O)O	620	2
143082	predicted	3.18753063169585	4.99734570360907	enhancer	molregno	143082	CCCCCCCCCCCCCCC(COCc1ccccc1)N(CC)CC	366	5
676093	predicted	3.15842010793339	5.32967002031498	enhancer	molregno	676093	Br.C(N1CCCNCCNCCCNCC1)c2ccnc(CN3CCCNCCNCCCNCC3)c2	187	4
2091959	predicted	4.39117290937316	3.21606022356313	inhibitor	molregno	2091959	Fc1ccc(F)c(c1)C(=O)Nc2ccc(cc2)N3C=CC(=O)C4=C3C=CN(Cc5ccc(Cl)cc5)C4=O	11639	2
495771	predicted	4.34073638298694	2.93313698307106	inhibitor	molregno	495771	Oc1c(nc(Cc2ccc(F)cc2)c3ccccc13)C4=NS(=O)(=O)c5c4cccc5c6cccnc6	3768	3
495772	predicted	4.28116808333535	2.95274327166502	inhibitor	molregno	495772	Oc1c(nc(Cc2ccc(F)cc2)c3ccccc13)C4=NS(=O)(=O)c5c(cccc45)C6=CC=CC(=O)N6	3769	3
1332410	predicted	4.82294348260578	3.27172914710237	inhibitor	drug	VERRULACTONE B	COc1cc(O)c2C(=O)Oc3c(cc(O)c(O)c3c4c(O)c(O)cc5OC(=O)c6c(O)cc(OC)cc6c45)c2c1	1808	4
257716	predicted	3.22898621875146	5.1204843777036	enhancer	molregno	257716	N[C@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN4c5cc6ccc7ccccc7c6cc5Oc2c34)C(=O)O	698	4
257665	predicted	3.23020342651703	5.1208480737576	enhancer	molregno	257665	N[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN4c5cc6ccc7ccccc7c6cc5Oc2c34)C(=O)O	698	11
257568	predicted	3.2348862469296	5.107401472787	enhancer	molregno	257568	N[C@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN4c5ccc6c(ccc7ccccc67)c5Oc2c34)C(=O)O	698	36
257619	predicted	3.23234961281941	5.10702953994756	enhancer	molregno	257619	N[C@@H]1CCN(C1)c2c(F)cc3C(=O)C(=CN4c5ccc6c(ccc7ccccc67)c5Oc2c34)C(=O)O	698	18
1366584	predicted	4.28966026640342	3.4979941826813	inhibitor	molregno	1366584	OC(=O)[C@H](Cc1ccccc1)N2C(=S)S\C(=C/c3ccc(\C=C\C(=O)c4ccccc4F)cc3)\C2=O	7080	3
559921	predicted	3.10061909793279	5.86687108998713	enhancer	molregno	559921	COc1c2CCc3cc4C=NN(CC(=O)O)C(=O)c4c(O)c3c2c(O)c5C(=O)c6cc(O)c(C)c(O)c6C(=O)c15	3837	2
482623	predicted	4.5611949561082	2.95869944660296	inhibitor	drug	MALIBATOL B	O[C@@H]1[C@@H](c2ccc(O)cc2)c3c(O)cc(O)c(O)c3c4c(oc5cc(O)cc1c45)c6ccc(O)c(O)c6	3471	3
276276	predicted	4.35727053281274	2.41508826120581	inhibitor	molregno	276276	Cc1ccc(F)cc1C(=O)Nc2ccc(C(=O)N3Cc4ccc(C(=O)O)n4Cc5ccccc35)c(Cl)c2	1312	2
296251	predicted	3.21230739278401	5.41181152461014	enhancer	molregno	296251	Oc1c2CN(C(c3ccc4OCCc4c3)c2nc5ccccc15)c6ncc(cn6)c7ccccn7	2312	3
296275	predicted	3.21079749598426	5.45782325776521	enhancer	molregno	296275	Oc1c2CN([C@H](c3ccc4OCCc4c3)c2nc5ccccc15)c6ncc(cn6)c7ccccn7	2312	2
296253	predicted	3.12002647318331	5.20233029547052	enhancer	molregno	296253	Oc1c2CN(C(c3ccc4OCCc4c3)c2nc5ccccc15)c6ncc(cn6)c7ccncc7	2312	2
296268	predicted	3.12002647318331	5.20233029547052	enhancer	molregno	296268	Oc1c2CN(C(c3ccc4OCCc4c3)c2nc5ccccc15)c6ncc(cn6)c7cccnc7	2312	2
2022476	predicted	3.24862996768311	5.78802268678892	enhancer	molregno	2022476	Fc1ccc(CN2C=CC=C(C(=O)NCC#Cc3ccc4nccc(NC5CC5)c4c3)C2=O)cc1F	11048	2
980775	actual	3	6.00479888288177	enhancer	molregno	980775	O=C1C(=C(C(=O)c2ccccc12)[n+]3ccc(CCCc4ccccc4)cc3)[N-]S(=O)(=O)c5cccs5	5319	13
980775	actual	3	6.00479888288177	enhancer	molregno	980775	O=C1C(=C(C(=O)c2ccccc12)[n+]3ccc(CCCc4ccccc4)cc3)[N-]S(=O)(=O)c5cccs5	5319	13
504920	predicted	5.02362134853151	4.20755722832347	inhibitor	drug	CEPHALOCHROMIN	CC1CC(=O)c2c(O)c3c(O)cc(O)c(c4c(O)cc(O)c5c(O)c6C(=O)CC(C)Oc6cc45)c3cc2O1	1916	62
505586	predicted	4.3401547367176	2.3268529438045	inhibitor	drug	SCIRPUSIN B	Oc1cc(O)cc(c1)C2C(Oc3cc(O)cc(\C=C\c4ccc(O)c(O)c4)c23)c5ccc(O)c(O)c5	3317	2
226781	predicted	3	5.00742925271038	enhancer	molregno	226781	CN1C(=O)C=C(c2cccc(Cl)c2)c3cc(ccc13)C(C)(c4ccc(Cl)cc4)c5cncn5C	238	4
1981262	predicted	3	5.12060525607456	enhancer	molregno	1981262	COc1ncc(cn1)C(=O)NC2(CC2)C(=O)NC3CCc4cc(cc(F)c34)c5cc(Cl)cc(F)c5c6noc(C)n6	10948	2
310004	predicted	4.48395549708373	3.8124024073224	inhibitor	molregno	310004	Oc1ccc(Cl)cc1c2c(Sc3ccc(NC(=O)CN4CCCC4)cc3)c(O)nc5ccc(cc25)C(F)(F)F	2411	2
554826	predicted	3.00920026785133	5.65788560486358	enhancer	molregno	554826	FC(F)(F)c1cccc(CN2C(Cc3ccccc3)CN(CC2=O)C(=O)c4oc5ccccc5c4)c1	3828	2
408773	predicted	3.0093280232198	5.13253429675621	enhancer	molregno	408773	Cc1cccc(c1)N2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c6ccc7OCOc7c6)C2=O	1157	2
296254	predicted	3.05218929684966	5.46142929844074	enhancer	molregno	296254	Cn1cncc1c2ccc(nc2)N3Cc4c(O)c5ccccc5nc4C3c6ccc7OCCc7c6	2312	2
160866	predicted	3.22381616237	5.09472303209182	enhancer	molregno	160866	CN(C)C(=O)n1cc(C(=O)c2ccn3C(SCc23)c4cccnc4)c5ccc(cc15)c6cccnc6	604	3
2042534	predicted	3	6.16332055637553	enhancer	molregno	2042534	COc1cc(OCc2cccc(c2)c3cnc(OC)nc3)c4cc(oc4c1)c5cn6nc(C)ccc6n5	11315	2
146325	predicted	4.54800388062185	3.18547852022246	inhibitor	molregno	146325	CC(C)[C@H](NC(=O)C(=O)Nc1ccc(Cl)c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F	369	5
2012533	predicted	4.42971605950701	2.15102405581828	inhibitor	molregno	2012533	CN(C)C(=O)C1=C(CNC(=O)c2ccc3OCCOc3c2)C(=O)c4ccc(Cl)cc4N1c5ccccc5	10985	2
1420216	predicted	4.52406850622388	3.05713631416087	inhibitor	molregno	1420216	OC(=O)Cc1ccc(C(N2CCC(CC2)C(F)(F)F)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	2
1605747	predicted	3.57264284436318	5.01046766039636	enhancer	molregno	1605747	OC(=O)CN(Cc1ccccc1)Cc2ccc(cc2)n3c4ccccc4c5ccccc35	9402	2
2032968	predicted	3.04268233158995	5.26882596604431	enhancer	molregno	2032968	NC1(CCC1)c2ccc(cc2)c3nc4ncc(cn4c3c5ccccc5)c6ccccc6	10899	3
213076	predicted	3.70469919123187	5.06467386928973	enhancer	molregno	213076	OC(=O)[C@H](Cc1ccc(cc1)N2C(=O)c3ccncc3C2=O)NC(=O)[C@@H]4CCC(=O)N4Cc5ccccc5	1438	3
163539	predicted	3.30814184925093	5.06550329022243	enhancer	molregno	163539	Nc1[nH]nc2ccc(cc12)C(=O)N[C@H](C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)c5ccccc5	1904	3
163067	predicted	3.30814184925093	5.06550329022243	enhancer	molregno	163067	Nc1[nH]nc2ccc(cc12)C(=O)N[C@@H](C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N)c5ccccc5	1904	3
1994575	predicted	5.37260602492206	2.32148874398684	inhibitor	molregno	1994575	FC1(CCN(CC1)C(=O)c2ccc(Cl)c(NC(=O)c3ccc(nc3)N4CCC4)c2)c5ccc(cc5)C#N	10957	2
1987440	predicted	3.1661316232413	5.20939026816114	enhancer	molregno	1987440	COc1cccc(F)c1CN2C[C@@H](CC(F)(F)C2)NC(=O)c3ccc4[nH]nc(c5ccc6nccn6c5)c4c3	11194	2
198828	predicted	4.67814939718868	3.35569759799696	inhibitor	molregno	198828	CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)c(F)c(F)c3F	369	3
478576	predicted	3.06340110864715	5.49843392301515	enhancer	molregno	478576	O=C(N1CCN(CC1)C(=O)c2ccccc2)C(=O)c3cn(Cc4ccccc4)c5ccccc35	3061	2
929789	predicted	3.01097499267958	4.98102905541407	enhancer	molregno	929789	COc1cccc(\C=C/2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OCc4cccc(c4)C(=O)O	6667	18
42207	predicted	4.45030540977898	3.28561544373327	inhibitor	molregno	42207	COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc5OCOc5c4)c6cc7OCOc7cc26	602	5
1987402	predicted	3	4.98685484253634	enhancer	molregno	1987402	COc1cccc(F)c1CN2CCC(F)C(C2)NC(=O)c3ccc4[nH]nc(c5ccc6nccn6c5)c4c3	11194	2
579432	predicted	3.10925199985849	5.66363233084933	enhancer	molregno	579432	CCN1C2CCC1CC(C2)c3ccnc4c(c5ccc(c6[nH]ncc56)C(F)(F)F)c(nn34)c7ccncc7	4034	3
198923	predicted	4.4716358273552	3.47410324156912	inhibitor	molregno	198923	CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F	369	3
2036166	predicted	4.3114054756533	2.95089479524287	inhibitor	molregno	2036166	CC(C)\C=C(/C#N)\C(=O)N1CCC1Cn2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25	10927	2
1054604	predicted	3	5.12700871394857	enhancer	drug	JADOMYCIN N	C[C@@H]1O[C@H](C[C@@H](O)[C@H]1O)Oc2cccc3C(=O)C4=C(N5[C@@H](CC(=O)N[C@H]5c6cc(C)cc(O)c46)C(=O)O)C(=O)c23	7078	4
443312	predicted	3.23446739869204	5.39667946499977	enhancer	molregno	443312	CO[C@H]1O[C@H](C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c4ccccc4	3623	3
443313	predicted	3.23446739869204	5.39667946499977	enhancer	molregno	443313	CO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c4ccccc4	3623	3
498238	predicted	4.56623448084816	2.92493435061268	inhibitor	molregno	498238	OC(=O)[C@]1(C[C@H]1c2ccccc2)N(CCN3CCCC3=O)S(=O)(=O)c4ccc(cc4)c5ccc(Cl)cc5	3575	2
225875	predicted	4.34568937264017	3.33195760498115	inhibitor	molregno	225875	CC(=O)Nc1cnc2C(=C3CCN(CC3)C(=O)Cc4ccncc4)c5ccc(Cl)cc5CCc2c1	1141	3
390607	predicted	3	5.41628791163996	enhancer	molregno	390607	OC(CN1CCN(CC1)c2ccc(NC(=O)c3ccccc3)cc2F)(Cn4cncn4)c5ccc(F)cc5F	2957	8
735926	predicted	3.04813920768811	4.98006157350541	enhancer	molregno	735926	COc1ccc(cc1)c2ocnc2C(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5	5532	16
467256	predicted	3.10520176995953	5.32303605115204	enhancer	molregno	467256	OC(=O)c1ccc(CN2CCC(CC2)Nc3ccc(Oc4ccc(cc4)c5occn5)cc3)cc1	3733	4
817167	actual	3	4.98262590393058	enhancer	molregno	817167	CCOC(=O)C1=C(N=C(N)NC1c2ccc(OCc3ccc(cc3)C(=O)OC)cc2)c4ccccc4	4901	16
488677	predicted	3	5.42227454382718	enhancer	molregno	488677	C(CN1CCCCC1)Oc2ccc(cc2)c3cnc4c(cnn4c3)c5ccnc6ccccc56	1461	2
585914	predicted	4.33425	3.26787529712568	inhibitor	molregno	585914	Cc1onc(c2ccccc2)c1C(=O)N3CCC(CNc4c(nc5ccccn45)c6cocc6)CC3.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	2934	2
2034269	predicted	4.32640970834686	2.87419474671078	inhibitor	molregno	2034269	CN1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)c5ccc6NC(=O)C=Cc6c5)sc2C1	11229	2
689273	predicted	4.89920767768805	2.37291326394387	inhibitor	molregno	689273	OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(c2ccccc2)c3ccccc3	4517	2
1998735	predicted	3.1661316232413	5.37106933616261	enhancer	molregno	1998735	CCCn1nc(Cc2cc(F)c(F)cc2F)c(CN3CCC4(CC3)CN(C(=O)O4)c5ccc(cc5)C(=O)O)c1Cl	10989	2
684689	predicted	3.11880927771128	5.25613307095326	enhancer	molregno	684689	Cc1cccc(Cl)c1NC(=O)CN2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35	2405	4
1975955	predicted	5.329	3.82815866065283	inhibitor	molregno	1975955	CCc1ncnc(c2ccc(C(=O)N3CCC4(CC3)OCCCO4)c(Cl)c2)c1C#Cc5ccc(N)nc5	10918	3
1736493	predicted	4.32848621753427	2.83187271420543	inhibitor	molregno	1736493	CCOC(=O)C1=C(N)N(C2=C(C1c3c(C)nn(c3Cl)c4ccc(C)cc4)C(=O)CCC2)c5cccnc5	5231	6
575593	predicted	3.06821770352998	5.01759179316178	enhancer	molregno	575593	COc1cc(OC)cc(c1)C(=O)Oc2ccc3N(Cc4ccc(Cl)cc4)C(C)(C)C=C(C)c3c2	4010	2
1018192	actual	4.985	2.00043451177402	inhibitor	molregno	1018192	CC(C)c1ccc(cc1)[C@@H]2CC=C([C@@H](N2S(=O)(=O)c3ccc(C)cc3)c4ccc(Cl)cc4)C(=O)O	4654	16
611449	predicted	3.00038131242134	5.37755763084475	enhancer	molregno	611449	Cc1ccc2c(cccc2n1)c3nnc(SCCCN4CC5CC5(C4)c6ccc(cc6)C(F)(F)F)n3C	4271	9
610141	predicted	3	5.25770457117273	enhancer	molregno	610141	Cc1ccc2c(cccc2n1)c3nnc(SCCCN4C[C@@H]5C[C@@]5(C4)c6ccc(cc6)C(F)(F)F)n3C	4271	4
587567	predicted	3	5.01447852186377	enhancer	molregno	587567	Cc1cc(\C=C\2/SC(=Nc3ccccc3)N(C4CCCCC4)C2=O)c(C)n1c5ccc(F)cc5	4093	2
194038	predicted	3	5.13423998908809	enhancer	molregno	194038	C(CN1C2CCC1c3c(C2)[nH]c4ccccc34)C(c5ccccc5)c6ccccc6	1628	3
223038	predicted	3	5.12656673060047	enhancer	molregno	223038	CC1=CN(CC(O)C(O)COC(c2ccccc2)(c3ccccc3)c4ccccc4)C(=O)NC1=O	1773	2
1004978	actual	3	8.99995656838041	enhancer	molregno	1004978	COc1ccc(CCN2C(=O)c3cccc4c(ccc(C2=O)c34)C(=O)N5CCCCC5)cc1OC	5071	15
967139	actual	3	5.06963592814139	enhancer	molregno	967139	COc1ccc(cc1)C2C3=C(Oc4c2ccc5ccccc45)N=CN(CCN6CCOCC6)C3=N	5659	12
1159350	predicted	3	5.23031501219825	enhancer	molregno	1159350	COC1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncn5)cc3	7524	2
482897	predicted	3.0059327915125	5.32805168805465	enhancer	molregno	482897	COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@@H](C[C@H]3c5ccccc5)OC(=O)C	3468	6
1280446	predicted	3	4.99382690623994	enhancer	molregno	1280446	Clc1cc(Cl)cc(c1)C2OC3(CCN(Cc4ccc(cn4)N5CCCC5)CC3)c6ccccc26	8049	3
1998809	predicted	3	5.13939490110699	enhancer	molregno	1998809	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)cc5c(OC)ccc(Cl)c15	11003	2
1998807	predicted	3	5.13939490110699	enhancer	molregno	1998807	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)cc5c(OC)cc(Cl)cc15	11003	2
1229543	predicted	3.01150033481416	5.54091974584807	enhancer	molregno	1229543	CC(Oc1cc(sc1C(=O)N)n2cnc3ccc(OCC4CCN(C)CC4)cc23)c5ccccc5C(F)(F)F	7903	3
1998707	predicted	3	5.37106933616261	enhancer	molregno	1998707	CCCCn1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)c(n1)c5ccc(F)c(F)c5F	10989	2
1998697	predicted	3	4.99396418160137	enhancer	molregno	1998697	CC(C)(C)n1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)c(n1)c5cc(F)c(F)cc5F	10989	2
1998691	predicted	3	4.99396418160137	enhancer	molregno	1998691	CC(C)(C)n1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)c(n1)c5ccc(F)c(F)c5F	10989	2
1998698	predicted	3	5.13939490110699	enhancer	molregno	1998698	CC(C)(C)n1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)c(n1)c5c(F)cc(F)cc5F	10989	2
1527645	predicted	3.02814550488324	5.68612621611819	enhancer	molregno	1527645	COc1ccc(C2=NN(CCCCOc3ccc(cc3)C4=NNC(=O)CC4)C(=O)CC2C)c5cc(nn15)C(F)(F)F	9127	3
2091226	predicted	3.06383977316775	5.26979880235405	enhancer	molregno	2091226	NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O	86	3
694536	predicted	3.25197588116291	5.15521666692129	enhancer	molregno	694536	NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O	86	2
857187	actual	3	5.17609125905568	enhancer	molregno	857187	COc1ccc(NC(=O)N(CCc2ccccc2)Cc3cc4c(C)cc(C)cc4nc3O)cc1	5956	9
1342476	predicted	3.01179422787343	6.14094520209472	enhancer	molregno	1342476	CCCOC(=O)[C@H]1C[C@@H]2COc3ccc(cc3[C@@H]2N1Cc4ccccc4)N=Nc5ccccc5	8514	2
859897	predicted	3.01194532527907	5.26841257353007	enhancer	molregno	859897	CCOc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4n3CCCOc5ccccc5	4677	12
773416	actual	3	8.99995656838041	enhancer	molregno	773416	CCc1ccc(CN(C)C(=O)CCC2=Nc3ccccc3N(C2=O)c4ccc(OC)cc4)cc1	5636	18
1174710	predicted	3	5.3543786012997	enhancer	molregno	1174710	O=C(Nc1ccccc1)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(c4)C#N	7614	2
2010847	predicted	3.65925	5.24957315739987	enhancer	molregno	2010847	Cc1cc(C(=O)O)c2nc([nH]c2c1)c3ccc(cc3)c4ccc(OCCCN5CCOCC5)cc4	11214	2
2008652	predicted	3.03515499327317	5.50142495577663	enhancer	molregno	2008652	NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(cc1)c2cc(cs2)c3ccccc3	11235	9
998484	actual	3	5.43195909596147	enhancer	molregno	998484	COc1cccc(CN(C(C(=O)NCC2CCCO2)c3occc3)C(=O)CN4C(=O)c5ccccc5S4(=O)=O)c1	5869	2
1410317	predicted	3.11410622803514	5.3102493026508	enhancer	molregno	1410317	CCCCn1nnnc1C(N(Cc2ccccc2)Cc3ccccc3)c4oc5ccccc5c4	8708	2
1411047	predicted	3.01610136891333	5.04558153731259	enhancer	molregno	1411047	CC(C)(C)n1nnnc1C(N(Cc2ccccc2)Cc3ccccc3)c4oc5ccccc5c4	8708	3
752305	predicted	3.12226846508185	5.24818637895658	enhancer	molregno	752305	Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)CN3N=C(Cc4cccnc4)c5ccccc5C3=O	4683	5
169961	predicted	3.39637272247369	5.51110298532648	enhancer	molregno	169961	CN1CCN(C)CCn2cc(C3=C(C(=O)NC3=O)c4cn(CC1)c5ccccc45)c6ccccc26	1459	5
1222540	predicted	3.13441990817145	5.11942051755099	enhancer	molregno	1222540	CCN(Cc1cccc(Br)c1)c2c(CC)nc3ccc(cn23)C(=O)N4CCN(CC4)C(=O)c5occc5	7873	2
989169	actual	3	5.75332766665861	enhancer	molregno	989169	Cl.OC(COCc1ccc(Cl)cc1)CN2CCN(CCN3C(=O)c4cccc5cccc(C3=O)c45)CC2	5083	24
989169	actual	3	5.75332766665861	enhancer	molregno	989169	Cl.OC(COCc1ccc(Cl)cc1)CN2CCN(CCN3C(=O)c4cccc5cccc(C3=O)c45)CC2	5083	24
589703	predicted	3.03367464347437	5.00061618661161	enhancer	molregno	589703	CCCO\C(=C/1\C(C2=C(CC(CC2=O)c3ccc(OC)c(OC)c3)N=C1C)c4cccc(Cl)c4)\O	4151	9
588996	predicted	3.03367464347437	5.00061618661161	enhancer	molregno	588996	CCCO\C(=C/1\C(C2=C(CC(CC2=O)c3ccc(OC)c(OC)c3)N=C1C)c4ccccc4Cl)\O	4151	9
1560538	predicted	3.06821770352998	5.03255986987773	enhancer	molregno	1560538	CC1=CCCC(C)(C)C1\C=C\C2=NN(C(C2)c3ccc(cc3)n4cncn4)c5ccc(F)cc5	9216	2
1560535	predicted	3.06821770352998	5.00322588385278	enhancer	molregno	1560535	CC1=C(\C=C\C2=NN(C(C2)c3ccc(cc3)n4cncn4)c5ccc(F)cc5)C(C)(C)CCC1	9216	3
588893	predicted	3.16894916196786	5.1761537185727	enhancer	molregno	588893	COc1ccc(cc1)C2CC(=C3C(C(=C(C)N=C3C2)C(=O)OCC(C)C)c4ccc(F)cc4)O	4127	2
1291652	predicted	3	5.18415823141864	enhancer	molregno	1291652	CC(C)(C)C1CCC2C(C1)C3C(C(=O)N(C3=O)c4ccccc4)c5[nH]c6ccccc6c25	8088	2
1705618	predicted	4.34100512412445	2.81258590346955	inhibitor	molregno	1705618	Cl.Cl.Oc1ccc2C[C@H]3N(C[C@@H]4CCCO4)CC[C@@]5(Cc6nc7ccccc7cc6C[C@@]35O)c2c1	9419	4
1704495	predicted	4.34100512412445	2.75874223470819	inhibitor	molregno	1704495	Cl.Cl.Oc1ccc2C[C@H]3N(C[C@H]4CCCO4)CC[C@@]5(Cc6nc7ccccc7cc6C[C@@]35O)c2c1	9419	4
159372	predicted	3.0416164707859	5.35737284379472	enhancer	molregno	159372	CN(C)CCCCN(C(=O)c1cc2ccccc2s1)c3ccccc3SCc4ccccc4	23	2
1565263	predicted	4.75675	4.25181242352861	inhibitor	molregno	1565263	O.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.O=C1CCNc2cc[n+](CCCCC[n+]3ccc(NCC1)c4ccccc34)c5ccccc25	9241	2
1402848	predicted	3.20329193602401	4.98403814366159	enhancer	molregno	1402848	CN(C)CC1CCn2cc(C3C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26	8691	2
2047318	predicted	3.11728771904661	5.31176238268765	enhancer	molregno	2047318	CC1CCN(CC2CC(N(C2)c3ncnc4scc(c5ccccc5)c34)c6ccccc6)C1	11339	3
1385187	predicted	3.23222952566424	5.43655947283643	enhancer	molregno	1385187	N[C@H]1CCCC[C@@H]1NC(=O)c2c3N[C@@H]4CCCC[C@H]4Nc3c5C(=O)c6ccccc6c7ncnc2c57	746	7
1785195	predicted	4.53234257211493	3.87608971542287	inhibitor	molregno	1785195	CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(nc(n2)c3ccccc3)c4ccc[n+]([O-])c4	4206	2
2077725	predicted	4.35567135362528	2.00043451177402	inhibitor	molregno	2077725	CC1(C)CCC(C)(C)c2cc(ccc12)C3(SCCS3)c4ccc5cc(ccc5c4)C(=O)O	11492	3
2033873	predicted	3	5.37106933616261	enhancer	molregno	2033873	Cc1cc(CN([C@@H]2C[C@@H](C2)C(=O)O)C3CCc4cc(Cl)ccc34)ccc1OCCN5C(=O)CCC5=O	11172	2
1269206	predicted	4.48532526975295	2.73261542545198	inhibitor	molregno	1269206	OC(=O)Cc1ccc(C(C2CCCCC2)N3CCC(CC3)C(F)(F)F)c(c1)c4ccc(cc4)C(F)(F)F	7981	2
922153	actual	3	5.03476210625921	enhancer	molregno	922153	COc1ccc(cc1OC)C(=O)NCCCc2nc3ccccc3n2Cc4cc(C)ccc4C	6213	7
800940	predicted	4.33425	3.86608020191343	inhibitor	molregno	800940	CN(CC(=O)Nc1ccc(cc1)N2CCOCC2)C(=O)CC(c3ccccc3)c4ccccc4	4970	6
467183	predicted	3.06044334665924	5.25858637248121	enhancer	molregno	467183	CN(CC1CCCN1CC(=O)Nc2ccc(Oc3ccccc3)cc2)Cc4ccc(cc4)C(=O)O	3616	2
475148	predicted	4.53972127645244	3.69906355499512	inhibitor	molregno	475148	Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC(C4CCOCC4)C(=O)O)c(C)c1	3676	3
743895	actual	3	5.32735893438633	enhancer	molregno	743895	COc1ccc(NC(=O)C2CCN(Cc3cnn(c4ccccc4)c3n5cccc5)CC2)cc1OC	4823	10
1443190	predicted	3.07529404031882	5.49651673349822	enhancer	molregno	1443190	O[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=C3C=CC=CN3C2=O)CN4CCC(CC4)(C#N)c5ccccn5	8850	4
1443191	predicted	3.03158539773572	5.53353945766212	enhancer	molregno	1443191	O[C@@H]1CCCC[C@H]1NC(=O)C2=CC(=C3C=CC=CN3C2=O)CN4CCC(CC4)(C#N)c5ccccn5	8850	2
239217	predicted	3.23590528803331	5.41640363321311	enhancer	molregno	239217	CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCCNC(=O)OCc4ccccc4)C(=O)O	873	2
599177	predicted	4.74538549199422	2.54403750832295	inhibitor	molregno	599177	CC(C)(O)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c3ccccc3	4253	2
587169	predicted	3	5.05921571648714	enhancer	molregno	587169	CCC(C)OC(=O)C1=C(C)NC2=C(C1c3ccc(O)cc3)C(=O)CC(C2)c4ccc(OC)cc4	4127	2
541877	predicted	3	5.05601374850629	enhancer	molregno	541877	OC(=O)C(F)(F)F.Brc1cc(cc(c1)C(=O)NCc2cccc(CN3CCOCC3)c2)N4CCN(CC4)c5ccncc5	3969	3
2033878	predicted	3.1661316232413	5.93920629870189	enhancer	molregno	2033878	CCc1cc(CN(C(C)c2ccc(Cl)c(Cl)c2)[C@@H]3C[C@@H](C3)C(=O)O)ccc1OCCN4C(=O)CCC4=O	11172	2
2033890	predicted	3.1661316232413	5.93920629870189	enhancer	molregno	2033890	CCc1cc(CN([C@H](C)c2ccc(Cl)c(F)c2)[C@@H]3C[C@@H](C3)C(=O)O)ccc1OCCN4C(=O)CCC4=O	11172	2
2033879	predicted	3.1661316232413	5.93920629870189	enhancer	molregno	2033879	CCc1cc(CN(C(C)c2ccc(Cl)c(F)c2)[C@@H]3C[C@@H](C3)C(=O)O)ccc1OCCN4C(=O)CCC4=O	11172	2
2033875	predicted	3.5105	5.37106933616261	enhancer	molregno	2033875	C[C@@H](N(Cc1ccc(OCCN2C(=O)C=CN(C)C2=O)c(C)c1)[C@@H]3C[C@@H](C3)C(=O)O)c4ccc(Cl)cc4	11172	2
310003	predicted	3	5.4391230474487	enhancer	molregno	310003	CS(=O)(=O)c1ccc(CN2CCCN(CCC(O)(c3ccc(F)cc3)c4ccc(F)cc4)CC2)cc1	2412	2
1405086	predicted	3.03808359315009	5.06639993288447	enhancer	molregno	1405086	COc1ccc(F)c(CN2CCOc3ccc(CN4CCC(CC4)Oc5cccnc5)cc3C2)c1	8701	2
1409217	predicted	3.03367464347437	5.06800023994847	enhancer	molregno	1409217	COc1ccc(CN2CCOc3ccc(CN4CCC(CC4)Oc5cccnc5)cc3C2)c(F)c1	8701	2
1406841	predicted	3.03720180321495	5.06800023994847	enhancer	molregno	1406841	COc1cc(CN2CCOc3ccc(CN4CCC(CC4)Oc5cccnc5)cc3C2)ccc1F	8701	2
156446	predicted	3.01983988444238	5.19789840193223	enhancer	molregno	156446	CCn1cc(nn1)c2ccc3c(c2)c(cn3c4ccc(F)cc4)C5CCN(CCN6CCNC6=O)CC5	1415	9
156402	predicted	3.00561244057906	5.19789840193223	enhancer	molregno	156402	CCn1ncc(n1)c2ccc3c(c2)c(cn3c4ccc(F)cc4)C5CCN(CCN6CCNC6=O)CC5	1415	9
2072501	predicted	4.28068914989345	3.03143457447643	inhibitor	molregno	2072501	CCCC(C)Nc1c2C(=O)N(C)C3=N[C@@H]4CCC[C@@H]4N3c2nn1Cc5ccc(cc5)c6cccc(F)n6	1377	2
1250453	predicted	3.08043649114507	5.13407347937573	enhancer	molregno	1250453	CC(C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)N3CC(C3)Oc4ccccc4O	7920	2
589077	predicted	3.05437368326792	5.18546985907996	enhancer	molregno	589077	CCCCCOc1ccc(cc1)N(C(=O)C)C2=C(N3CCCCC3)C(=O)c4ccccc4C2=O	4138	9
1788803	predicted	3.20691059285324	5.30372277260169	enhancer	molregno	1788803	CC(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4OCCCn4c5ccccc35)CC2)cc1	1257	3
1565264	predicted	4.75675	4.63945915043519	both	molregno	1565264	O.OC1CCNc2cc[n+](CCCCC[n+]3ccc(NCC1)c4ccccc34)c5ccccc25.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F	9240	2
953389	actual	3	5	enhancer	molregno	953389	O=C1CC(N2CCN(C\C=C\c3ccccc3)CC2)C(=O)N1Cc4ccc(cc4)N5CCCC5=O	4855	6
1495770	predicted	3	5.19644954153892	enhancer	drug	CEDRELONEEPOXIDE ACETATE	CC(=O)OC1=C2C(C)(C)C(=O)[C@H]3O[C@H]3[C@]2(C)[C@H]4CC[C@@]5(C)[C@@H](C[C@H]6O[C@@]56[C@]4(C)C1=O)c7cocc7	458	2
2030436	predicted	3	5.37106933616261	enhancer	molregno	2030436	C[C@H](N(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H]3C[C@@H](C3)C(=O)O)c4ccc(Cl)c(C)c4	11172	2
2030434	predicted	3	5.37106933616261	enhancer	molregno	2030434	C[C@@H](N(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H]3C[C@@H](C3)C(=O)O)c4ccc(Cl)c(C)c4	11172	2
2030435	predicted	3	5.37106933616261	enhancer	molregno	2030435	C[C@H](N(Cc1ccc(OCCN2C(=O)CCC2=O)c(C)c1)[C@@H]3C[C@H](C3)C(=O)O)c4ccc(Cl)c(C)c4	11172	2
877239	actual	3	5.0871501757189	enhancer	molregno	877239	Cc1oc(nc1CN2CCC(CC2)C(=O)N3CCN(Cc4ccccc4)CC3)c5ccc(Cl)cc5	4812	10
1269201	predicted	4.5379460100703	3.83581955362103	inhibitor	molregno	1269201	CC(C)CCC(N1CCC(CC1)C(F)(F)F)c2ccc(cc2c3ccc(cc3)C(F)(F)F)C(C)C(=O)O	7981	2
76455	predicted	4.37184941235771	2.92807943879931	inhibitor	molregno	76455	COc1cccc(c1)C2=C(C)N(Cc3ccccc3F)c4nc(c(CN(C)C)n4C2=O)C(C)(C)C	291	2
1616555	predicted	4.48082489664934	3.15166473874879	inhibitor	molregno	1616555	Cc1ccccc1c2ccccc2N3CCN(CCOCCC(=O)NCc4ccc(F)nc4)CC3	9475	3
1010187	actual	3	5.15806815492241	enhancer	molregno	1010187	O=C(COc1ccc2ccccc2c1)N3CCN(CC3)C4CCN(Cc5ccccc5)CC4	6051	3
1410667	predicted	3.0416164707859	5.04649502658957	enhancer	molregno	1410667	COc1cccc(c1)C(NC(=O)C2CCN(CCCOc3ccccc3)CC2)c4ccccn4	8711	2
936178	predicted	3.00766688987611	5.04491729433068	enhancer	molregno	936178	CCN(C(=O)C1CCN(CC1)S(=O)(=O)c2c(C)noc2\C=C\c3ccc(C)cc3)c4cccc(C)c4	4698	2
1057550	predicted	3	5.05260654813113	enhancer	molregno	1057550	CCNC(=O)OCc1c(COC(=O)NCC)c(c2ccc(OC)c(OC)c2)n3Cc4ccccc4Cc13	7091	2
205231	predicted	3.11218741924913	5.22719835465474	enhancer	molregno	205231	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)C#N)c4cccc(C)c4C	621	6
1823727	predicted	4.28934941235771	3.57828475593736	inhibitor	molregno	1823727	Cl.CN(C)c1ccc(NC(=O)c2ccccc2NC(=O)c3ccc(cc3)N4CCCN(C)CC4)cc1	9862	2
832162	actual	3	4.98262590393058	enhancer	molregno	832162	CCOCCCN1C(=Nc2ccccc2C1=O)SCC(=O)Nc3cc(nn3c4ccccc4)C(C)(C)C	5116	7
1689141	actual	3	5.19426522798427	enhancer	molregno	1689141	COc1ccc2cc(ccc2c1)\C(=N\NC(=S)Nc3cc(ccc3N4CCOCC4)S(=O)(=O)N5CCOCC5)\C	5286	11
1001649	actual	3	5.47712125471966	enhancer	molregno	1001649	CC(C)(C)n1nnnc1C(N2CCN(CC2)C(c3ccccc3)c4ccccc4)c5ccccn5	4516	10
8935	predicted	3.11410622803514	5.72721902475827	enhancer	molregno	8935	CCN(CC)COc1ccc(C\C(=C(\CC)/c2ccccc2)\c3ccccc3)cc1	1531	2
254702	predicted	3	5.93920629870189	enhancer	molregno	254702	COc1ccc(CC(N(Cc2ccc(OC)cc2)Cc3cc(OC)c(OC)c(OC)c3)C(=O)O)cc1	358	3
2028695	predicted	3.10964007815453	5.01860955255075	enhancer	molregno	2028695	Clc1ccc(C(=O)N[C@@H]2CC[C@@H](CCN3CCC(CC3)c4cccc5OCCc45)CC2)c(Cl)c1	11246	4
455406	predicted	5.308	3.33659339858234	inhibitor	molregno	455406	CCn1nc(C)c2[C@H](CCc3cc(F)c(C)c(F)c3)N(CCCc12)[C@@H](C(=O)NC)c4ccccc4	3533	3
623201	predicted	3.55046968632009	5.29628087401379	enhancer	molregno	623201	CN(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CCC[C@H](NC(=O)c4cccc(c4)C(F)(F)F)C3=O	4307	2
1999490	predicted	3.41975	5.05543523776789	enhancer	molregno	1999490	CN1CCC(CNC(=O)Nc2cc(ccc2C)C(=O)N3CCC(F)(CC3)c4ccc(cc4)C#N)CC1	10975	2
2009920	predicted	3.17340201791003	5.27367512990799	enhancer	molregno	2009920	O=C(N[C@@H]1CC[C@@H](CCN2CCC(CC2)c3coc4ccccc34)CC1)c5ccccc5	11232	4
1705252	predicted	3.5365	5.31437825634719	enhancer	molregno	1705252	Cl.Cl.CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@]2(CC[C@@H]4NCC(=O)O)OCCCc6ccccc6)c35	280	3
1705493	predicted	3.5365	5.31437825634719	enhancer	molregno	1705493	Cl.Cl.CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@@]2(CC[C@H]4NCC(=O)O)OCCCc6ccccc6)c35	280	3
372964	predicted	3.79875066962833	5.38239124168432	enhancer	molregno	372964	CCOCCn1cc(C2CCN(CCOc3ccc(cc3C(=O)O)C(=O)C)CC2)c4ccccc14	2388	6
532059	predicted	3.02212331170112	6.38021124171161	enhancer	molregno	532059	OC(=O)C(F)(F)F.O=C(NCCN1CCOCC1)c2ccc(nc2)c3ccc(CNCCCc4ccccc4)cc3	3984	2
309866	predicted	3	5.46999999282422	enhancer	molregno	309866	CCN(CC)CCNC(=O)c1ccc(NC(=O)N(C)c2ccc(Oc3ccccc3)cc2)cc1OC	2414	2
309676	predicted	3	5.82891380981363	enhancer	molregno	309676	CCN(CC)CCNC(=O)c1ccc(cc1OC)N(C)C(=O)Nc2ccc(Oc3ccccc3)cc2	2414	2
133573	predicted	3	5.45295111551474	enhancer	molregno	133573	COc1nc(NCC=C)nc(n1)N2CCC(CC2)NCC3c4ccccc4CCc5ccccc35	1770	3
794190	actual	3	5.95424250943933	enhancer	molregno	794190	CC1CCCC(C)N1CCNC(=O)CCc2nnc3N(Cc4ccccc4)C(=O)c5ccccc5n23	6557	5
467942	predicted	4.3553951395679	2.75986054197964	inhibitor	molregno	467942	CC(=O)N1CCN(CC1)c2ccc(OCc3cc4cnc(nc4n3CCC5CCCCC5)C#N)cc2	3497	5
2026680	predicted	4.33266026640342	3.49173531471112	inhibitor	molregno	2026680	C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5cccc(NC(=O)C6CCCO6)c5	11145	2
216285	predicted	3.04589389945009	5.25495507211412	enhancer	molregno	216285	CCOC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(O2)C(=O)O	70	2
562223	predicted	3.20011597429312	5.09466798072636	enhancer	molregno	562223	CSc1ccc(cc1)[C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(=C)C)[C@@H]4CCC5=CC(=O)CCC5=C24	3842	3
2028640	predicted	3.01707293263598	5.21796324163049	enhancer	molregno	2028640	Clc1ccc(cc1)C(=O)N[C@@H]2CC[C@@H](CCN3CCC(CC3)c4cccc5OCCc45)CC2	11246	4
1138945	predicted	3	5.38292532952962	enhancer	molregno	1138945	COc1ccccc1[C@H]2CN(CC(=O)N3CCCCC3)C(=O)[C@H](CC(C)C)c4ccc(Cl)cc24	7427	2
1982843	predicted	3.01150033481416	5.24622961039153	enhancer	molregno	1982843	COc1cc2CC(=O)N(C3CCC(CC3)N(C)C(=O)C)C(c4ccc(Cl)cc4)c2cc1OC(C)C	11262	2
1378920	predicted	3.18445893004759	4.9879864832496	enhancer	chemblDrug	MOSAPRAMINE	Clc1ccc2CCc3ccccc3N(CCCN4CCC5(CC4)N6CCCCC6NC5=O)c2c1	9169	6
2028641	predicted	3.01707293263598	5.76660903145826	enhancer	molregno	2028641	Fc1ccc(cc1)C(=O)N[C@@H]2CC[C@@H](CCN3CCC(CC3)c4cccc5OCCc45)CC2	11246	4
995490	actual	3	6.38021124171161	enhancer	molregno	995490	Cl.CCOc1cc(CNCCCN2CCOCC2)ccc1OCC(=O)Nc3cccc4ccccc34	5667	7
1002799	actual	3	4.98262590393058	enhancer	molregno	1002799	COc1ccc(NC(=O)C2CCN(CC2)C(=O)[C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)cc1	5829	2
2073061	predicted	3.10116066618264	5.30839412944628	enhancer	molregno	2073061	CCCCCN1C=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)n5nc(nc15)c6ccc(C)cc6	11446	3
932522	actual	3	5.0871501757189	enhancer	molregno	932522	CCCc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c4ccccc4)CC2)s1	6227	7
319304	predicted	3	5.19930668482364	enhancer	molregno	319304	COC(=O)\C=C\c1cccc(c1)N(Cc2ccc(cc2)C(C)(C)C)C(=O)C3CCCCC3	2461	2
5101	predicted	3.04360602492206	5.22587657755532	enhancer	molregno	5101	CCCC(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3	261	3
341771	predicted	4.32216026640342	4.25640320777195	both	molregno	341771	COc1cccc(c1)C(=O)N[C@@H](CCC2CCCCC2)C(=O)NCCN3CCc4cc(F)ccc34	2628	3
599496	predicted	3.50562986224118	6.13711547782322	enhancer	molregno	599496	CC1=C(C)C(=NNC1=O)Cc2ccc(F)c(c2)C(=O)N3CCN(CC3)C(=O)C4(CCCC4)N5CCCC5	4208	3
5063	predicted	3.10514150197147	5.13311925462917	enhancer	molregno	5063	CCCCCCN(C)C(=O)CN1C[C@H]([C@@H]([C@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3	261	3
5227	predicted	3.68179970490557	5.91331559724191	enhancer	molregno	5227	CCCCN(CCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3	261	3
579914	predicted	4.5835	2.55455484574012	inhibitor	molregno	579914	CCCN(CCN1CCN(CC1)c2nccc3ccccc23)C4CCc5ccc(O)cc5C4	4036	3
1347041	predicted	4.40500580367635	3.44797481026086	inhibitor	molregno	1347041	CN(C)C(=O)[C@H](N1[C@H](CC(C)(C)C)C(=O)N[C@H](C2Cc3ccccc3C2)C1=O)c4ccc(C)nc4	8546	2
400246	predicted	5.17931066335348	2.48248073345105	inhibitor	molregno	400246	CC1=C(CCc2ccccc2)NC(=O)C(=N1)CCCCNC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C	1961	3
1831883	predicted	4.54054196592848	3.14425893989119	inhibitor	molregno	1831883	COc1ccc(cc1)N2CCN([C@@H](C)C2)c3cccc(n3)C(=O)N[C@@H]4C5CC6CC4C[C@@](O)(C6)C5	10027	3
1831882	predicted	4.54054196592848	3.14425893989119	inhibitor	molregno	1831882	COc1ccc(cc1)N2CCN([C@H](C)C2)c3cccc(n3)C(=O)N[C@@H]4C5CC6CC4C[C@@](O)(C6)C5	10027	3
1175055	predicted	5.54070562435033	3.21724160591891	inhibitor	molregno	1175055	COC[C@H]1CN(CCN1)C(=O)c2c(Oc3c(C)cccc3C)n(C4CCCCC4)c5cccnc25	7616	2
273102	predicted	4.3608013863347	3.29730925062901	inhibitor	molregno	273102	COc1ccccc1CN(CC(Cc2c[nH]c3ccccc23)NC(=O)CN4CCCCC4)C(=O)C	1078	2
685780	predicted	5.494	3.36821122526311	inhibitor	molregno	685780	COc1cccc(N2CCN(CCCNC(=O)c3cc(c4ccccc4)n(C)c3C)CC2)c1OC	4483	4
538005	predicted	4.38602297660888	3.54621304509473	inhibitor	molregno	538005	CCCCNc1ccc(cc1)C(=O)NC2CCN(C[C@H](O)c3ccnc4ccc(OC)cc34)CC2	3935	4
1205367	predicted	4.88073676627729	3.46254023520339	inhibitor	molregno	1205367	CCCCCCN1C[C@@H]([C@@H](O)C[C@@H]1c2ccc(C)cc2)n3cc(COC(=O)c4ccccc4)nn3	7852	8
1215145	predicted	4.87550033481416	3.44361280679813	inhibitor	molregno	1215145	CCCCCCN1C[C@H]([C@H](O)C[C@@H]1c2ccc(C)cc2)n3cc(COC(=O)c4ccccc4)nn3	7852	4
1237061	predicted	4.86742841279698	3.47741403887545	inhibitor	molregno	1237061	CCCCCCN1C[C@H](O)[C@H](C[C@@H]1c2ccc(C)cc2)n3cc(COC(=O)c4ccccc4)nn3	7852	5
1534388	predicted	4.90794639548082	3.47090220455859	inhibitor	molregno	1534388	CCCCCCN1C[C@@H](O)[C@@H](C[C@@H]1c2ccc(C)cc2)n3cc(COC(=O)c4ccccc4)nn3	7852	2
584514	predicted	4.864	2.92211185426549	inhibitor	molregno	584514	CCCCNC(=O)c1ccc2CN(CCCN3CCCC3=O)C(=Nc2c1)c4cccc(OCC)c4	4104	3
373672	predicted	5.494	3.273000778202	inhibitor	molregno	373672	COc1ccc2oc(nc2c1)N3CCN(CCCCCC(=O)NC4CCCc5ccccc45)CC3	2852	2
992182	actual	7.988	2.00043451177402	inhibitor	molregno	992182	CCN(CCNC(=O)C1CCCN(Cc2nc(oc2C)c3ccc(OC)cc3)C1)c4ccccc4	4812	20
1347058	predicted	4.56057711925017	3.00672074735561	inhibitor	molregno	1347058	CCC(CC)[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(C)nc2)C(=O)[C@H](NC1=O)C3Cc4ccccc4C3	8546	4
1347060	predicted	4.52811985217894	3.17929569732159	inhibitor	molregno	1347060	CCC(CC)[C@H]1N([C@@H](C(=O)NC)c2ccc(C)nc2C)C(=O)[C@H](NC1=O)C3Cc4ccccc4C3	8546	2
1347052	predicted	4.52811985217894	3.16568662209825	inhibitor	molregno	1347052	CC[C@H](C)[C@H]1N([C@@H](C(=O)N(C)C)c2cnc(C)cc2C)C(=O)[C@H](NC1=O)C3Cc4ccccc4C3	8546	3
1347055	predicted	4.39194026970281	2.82154943444973	inhibitor	molregno	1347055	CC[C@H](C)[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(C)nc2C)C(=O)[C@H](NC1=O)C3Cc4ccccc4C3	8546	4
1347049	predicted	4.63321825974663	3.0961273060665	inhibitor	molregno	1347049	CC[C@H](C)[C@H]1N([C@@H](C(=O)N(C)C)c2cc(C)cnc2C)C(=O)[C@H](NC1=O)C3Cc4ccccc4C3	8546	2
167903	predicted	3	5.02352182044828	enhancer	molregno	167903	CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N3CCCC(C3)C(=O)O	1518	3
281204	predicted	3	5.99888719141327	enhancer	molregno	281204	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)c3ccccn3	2122	2
819048	predicted	3.04936914427656	6.42544451326177	enhancer	molregno	819048	CCOc1cc2NC(=O)N(CCCCC(=O)N3CCN(CC3)c4ccccc4OC)C(=O)c2cc1OCC	5033	2
782432	predicted	3.14064797377189	6.27816121060647	enhancer	molregno	782432	CCOc1cc2NC(=O)N(CCCCC(=O)N3CCN(CC3)c4ccc(OC)cc4)C(=O)c2cc1OCC	5033	3
2022191	predicted	4.60234344442761	3.31075786885988	inhibitor	molregno	2022191	C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5cccc(CN6CC[C@@H](O)C6)c5	11138	2
2022192	predicted	4.60234344442761	3.31075786885988	inhibitor	molregno	2022192	C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5cccc(CN6CC[C@H](O)C6)c5	11138	2
588826	actual	3	5.65854134728041	enhancer	molregno	588826	CN1CCN(CC1)c2cc(C)c3cc(NC(=S)NCCCN4CCc5ccccc5C4)ccc3n2	4157	19
216191	predicted	3.00228787452803	5.28862185773691	enhancer	molregno	216191	CCCO[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(O2)C(=O)O	70	2
1752266	predicted	3.09006607136051	5.11288837496045	enhancer	molregno	1752266	CC(CCCc1ccc(C)cc1)c2cc(O)c3C4=C(CCC(C)C4)C(C)(C)Oc3c2	9752	3
44699	predicted	3.2475973036182	5.33082534046974	enhancer	molregno	44699	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CN(CC(=C)Cl)[C@@H](CO5)C(F)(F)F)[C@]13C(=O)O	268	3
1438870	predicted	3.09810567903174	4.99555330363777	enhancer	molregno	1438870	CC(C(=O)NCc1ccc(nc1NCC2CCN(CC2)C(=O)OC(C)(C)C)C(F)(F)F)c3ccc(NS(=O)(=O)C)c(F)c3	8835	2
1150494	predicted	3.74992464347437	5.10170643345532	enhancer	molregno	1150494	C(CC=C[C@H]1CCCN1Cc2ccccc2)CN3CCC4(CC3)NCc5ccccc45	7512	2
579130	predicted	3.37486499952537	5.27391403945609	enhancer	molregno	579130	CCN(CC)C(=O)c1ccc(cc1)N(C2CCN(CCc3nccn3C)CC2)c4cccc(O)c4	4070	4
134326	predicted	3.31825031801594	5.04024998683226	enhancer	molregno	134326	CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]3CCC(C)(C)CCN3)c4ccccc14	310	3
1166105	predicted	3.16576011310718	4.99186465979618	enhancer	molregno	1166105	CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CCN3CCCCC3)c4ccccc14	6650	2
949899	predicted	3.01065668244711	5.49371526645304	enhancer	molregno	949899	CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCCN3CCN(CC3)c4ccc(OC)cc4)C1=S	972	13
1429332	predicted	3	4.98735333941253	enhancer	molregno	1429332	CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN2CCNC2=O)S(=O)(=O)c3ccc4ncsc4c3	8586	3
779073	predicted	4.314283084011	3.87492902824451	inhibitor	molregno	779073	Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)CCc3c(C)nn(c3C)c4ccc(nn4)N5CCCC5	5039	7
1795900	predicted	3.03892135362528	5.51109320860872	enhancer	molregno	1795900	CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)Nc4cc(C)cc(C)c4)c1	9987	2
345705	predicted	4.55304282243977	2.4469897378624	inhibitor	molregno	345705	C\C(=C/C(=O)O)\C=C\CN(Cc1ccccc1)c2cc(cc(c2)C(C)(C)C)C(C)(C)C	2660	4
1612293	predicted	4.864	3.96022531530075	inhibitor	molregno	1612293	CCC(CC)C(=O)Nc1ccc(N2CCN(CC2)C(C(=O)N(CC)CC)c3cccc(F)c3)c(F)c1	9451	2
1612270	predicted	4.44700967876112	3.85521843064203	inhibitor	molregno	1612270	CCC(CC)C(=O)Nc1ccc(N2CCN(CC2)C(C(=O)N(CC)CC)c3ccc(F)cc3)c(F)c1	9451	2
1061271	predicted	3.07113721931658	5.2308167586055	enhancer	molregno	1061271	CCC(=O)N1CCc2c(C1)nc(C)n2[C@H]3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C)c5cccc(F)c5	7125	3
440684	predicted	3.18753063169585	5.42445834660066	enhancer	molregno	440684	CC(C)C1CCC(CC1)N2CCC(CC2)(C(=O)NCc3ccccc3)c4ccccc4	3210	5
47382	predicted	3.18753063169585	5.48335084864484	enhancer	molregno	47382	O=C(NC1CCN(CC2CCCCCCC2)CC1)C(c3ccccc3)c4ccccc4	1095	2
182397	predicted	3.01542785758643	5.93920629870189	enhancer	molregno	182397	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCc2cocc2)C(=O)O)c3ccc4OCOc4c3	261	3
182373	predicted	3.05903388250848	5.93920629870189	enhancer	molregno	182373	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCc2occc2)C(=O)O)c3ccc4OCOc4c3	261	3
267660	predicted	4.58735425520846	3.40960594719095	inhibitor	molregno	267660	CC(C)C(O)c1cc2CCCn3c(C)c(CCN4CCN(CC4)c5cc(C)ccn5)c(c1)c23	1144	3
48051	predicted	3.32295297524541	5.18274978906769	enhancer	molregno	48051	CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(CCCC)C1=NC#N	693	3
1473630	predicted	3.13748062537676	5.45848353281699	enhancer	molregno	1473630	CCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]3C[C@H](OC(=O)C)[C@H](C)[C@@H]23)C(=O)OC)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C	3347	6
44696	predicted	3.21127903344802	5.33082534046974	enhancer	molregno	44696	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CN(CC=C(Cl)Cl)[C@H](C)CO5)[C@]13C(=O)O	268	5
587643	predicted	3.20450310652563	5.03625931990063	enhancer	molregno	587643	COc1ccccc1N2CCN(CC2)C3CCN(CC3)C4CCC(CC4)c5ccccc5.OC(=O)C(=O)O	4112	9
1421816	predicted	4.42332867216762	3.79945460360709	inhibitor	molregno	1421816	CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24	8523	3
129914	predicted	3.01683732173718	5.18337441801993	enhancer	molregno	129914	CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(cc1)C(C)C)N[C@H](C)C(=O)O)C(=O)Nc2ccccc2	172	4
4272	predicted	3.01683732173718	5.22307841939407	enhancer	molregno	4272	CCCc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1	172	5
1748069	predicted	3.00938183496108	5.24980863734421	enhancer	molregno	1748069	CO[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(N)cc4	2445	2
246298	predicted	3.05149429630902	4.98000366148813	enhancer	molregno	246298	CON[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)O	332	4
192318	predicted	3.22433441452572	5.12320996740748	enhancer	molregno	192318	Cc1cc2c(cc1Cc3oc(cc3)C(=O)NCC4CCCCC4)C(C)(C)CCC2(C)C	1923	2
43906	predicted	3.29788853506077	5.33082534046974	enhancer	molregno	43906	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CN(CC(=C)Br)[C@H](C)CO5)[C@]13C(=O)O	268	6
118462	predicted	3.14785008198603	5.31244396104954	enhancer	molregno	118462	CC(C)(C)C(=O)OCC(CN(O)\C(=N\Cc1ccc(NS(=O)(=O)C)c(F)c1)\S)Cc2ccc(cc2)C(C)(C)C	85	2
1747640	predicted	3.03782360415553	5.21057183729418	enhancer	molregno	1747640	COc1cc2CCNC(Cc3ccc(OCCCCCCN4CCOCC4)cc3)c2cc1OC	9717	4
182549	predicted	3.79856639813179	5.93920629870189	enhancer	molregno	182549	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC=C2CC2)C(=O)O)c3ccc4OCOc4c3	261	3
470084	predicted	3.28669799816774	5.09188720004932	enhancer	molregno	470084	COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CCCCOC3	2445	3
1972785	predicted	3	6.01962573428761	enhancer	molregno	1972785	CC(C)[C@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c3ccc(cc3)N4CCN(C)CC4)C5CCCC5	10982	2
1972783	predicted	3	6.01962573428761	enhancer	molregno	1972783	CC(C)[C@@H]1CN([C@H]2[C@@H]1OCC2=O)C(=O)[C@@H](NC(=O)c3ccc(cc3)N4CCN(C)CC4)C5CCCC5	10982	2
1786819	predicted	4.35070547079552	2.87982355480579	inhibitor	molregno	1786819	CCCCNc1ncc2c(cn([C@@H]3CC[C@@H](O)CC3)c2n1)c4ccc(CN5CCN(C)CC5)cc4	9927	15
123678	predicted	3	5.06182083469935	enhancer	molregno	123678	CCOC(=O)CC1CCN(CC1)C(=O)C(C)(C)C(CC)NC(=O)c2ccc(cc2F)C(=N)N3CCOCC3	897	5
1093552	predicted	3.11258201953293	5.00052519846384	enhancer	molregno	1093552	Cc1cc(C)cc(SCc2noc(C(=O)NCCCN3CCOCC3)c2C(=O)NCCCN4CCOCC4)c1	7411	4
359758	predicted	4.38382834973877	3.65915154695251	inhibitor	molregno	359758	C[C@@H](CN1CC(C)(C)c2cc(F)ccc12)NC(=O)O[C@@H](CC3CCCCC3)C(=O)N4CCCCC4	2759	2
182761	predicted	3.01452440959112	5.93920629870189	enhancer	molregno	182761	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC=C(C)C)C(=O)O)c2ccc3OCOc3c2	261	3
182500	predicted	3.10931639813179	5.93920629870189	enhancer	molregno	182500	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCCC(=C)C)C(=O)O)c2ccc3OCOc3c2	261	3
182475	predicted	3.10931639813179	5.93920629870189	enhancer	molregno	182475	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC\C(=C\C)\C)C(=O)O)c2ccc3OCOc3c2	261	3
1557327	predicted	3	5.06730358368851	enhancer	molregno	1557327	C[C@@H]1CC(=O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46C[C@@H](OC(=O)C)[C@]3(C)[C@@H]12	381	2
45277	predicted	3	5.05019134528751	enhancer	molregno	45277	NC(=N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c2n[nH]c(N)n2)C(=O)N[C@@H](CCc3ccccc3)C(=O)N	733	2
213773	predicted	3.47665977545327	5.5145644191827	enhancer	molregno	213773	CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCC4(CC3)CCc5ccccc45)[C@H](C2)NC(=O)C(N)CCCO	1285	5
841288	actual	3	8.99995656838041	enhancer	molregno	841288	CCCCN(CCCC)CCCNC(=O)Cn1cc2CCc3oc(C(=O)N4CCCC4)c(C)c3c2n1	4904	8
420981	predicted	3.2305043762853	5.4353365627059	enhancer	molregno	420981	COc1cc(\C=C\C(=O)O[C@@H]2CC[C@H](CCCCCCCCCCC(=O)C)N[C@@H]2C)ccc1O	3152	2
377537	predicted	3.11210684426895	5.69072790732865	enhancer	molregno	377537	CC(C)(C)OC(=O)NC(C1CCCCC1)C(=O)N2C[C@H]3[C@@H](C2C(=O)N[C@@H](CC4CC4)C(=O)C(=O)N)C3(C)C	507	3
501034	predicted	3	5.44255954193737	enhancer	molregno	501034	CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3F.OC(=O)\C=C\C(=O)O	3778	2
500769	predicted	3.08805411250469	5.44255954193737	enhancer	molregno	500769	CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3F	3778	2
313277	predicted	3.02536453467843	5.02245939367494	enhancer	molregno	313277	CN[C@H](C(=O)N(C)[C@H](C(=O)N(C)[C@H](\C=C(/C)\C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1	2432	2
1175509	predicted	3.01143937264017	5.27338748542087	enhancer	molregno	1175509	CN1CCN(CC1)C2CCN(CC2)C(=O)C[C@@H]3CC[C@@]4(CC3)OO[C@]5(O4)C6CC7CC(CC5C7)C6	7649	2
1355868	predicted	3.02211983853044	5.38186467402905	enhancer	molregno	1355868	CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc3nccn3C)cc1.OC(C(O)C(=O)O)C(=O)O	7126	4
377371	predicted	3.14578148774331	5.69072790732865	enhancer	molregno	377371	CC(C)C[C@H](NC(=O)C1[C@@H]2[C@H](CN1C(=O)C(NC(=O)OC(C)(C)C)C3CCCCC3)C2(C)C)C(=O)C(=O)N	507	3
360693	predicted	3.01683732173719	5.01715594620772	enhancer	molregno	360693	CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)C2(C)C)C(=O)C(=O)NC	507	2
179499	predicted	3.04869694309609	5.06938245519921	enhancer	molregno	179499	COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)C	8	2
467878	predicted	3.19221529365335	5.40956764174366	enhancer	molregno	467878	CCCCCCCCCCCCNC(=O)CS(=O)(=O)[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C	3606	2
198420	predicted	3.68378063169585	5.4922393413724	enhancer	molregno	198420	CCCCCCCC(C)(C)\C=C/C\C=C/C\C=C/C\C=C/CCC(C)C(=O)NCCF	1247	2
127113	predicted	3.29756482328161	6.03099508537541	enhancer	molregno	127113	O=C(N1CCCNCCNCCCNCC1)c2ccc(cc2)C(=O)N3CCCNCCNCCCNCC3	2093	2
1780655	predicted	3.15347582339107	5.26864425920961	enhancer	molregno	1780655	CCN(CC)CCCCOC(=O)C[C@@H](C)CC[C@H]1C(=CC[C@H]2C(C)(C)CCC[C@]12C)CO	9915	3
187290	predicted	3.03802076604623	5.80455766917709	enhancer	molregno	187290	COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCN	961	3
182154	predicted	3.07165177473625	6.0876072341699	enhancer	molregno	182154	NCCCCCN(CCCCCN)Cc1ccc(CN(CCCCCN)CCCCCN)cc1	1675	2
699715	predicted	3.36302523225956	5.11786411865257	enhancer	molregno	699715	Cl.Cl.Cl.Cl.CN(CCCCCCN1CCCCC1)CCSSCCN(C)CCCCCCN2CCCCC2	803	7
1491238	predicted	3.04890887300938	5.11995488705071	enhancer	molregno	1491238	O=C(c1ccc(cc1)\N=C\2/C(=O)Nc3ccccc23)c4ccc(cc4)\N=C\5/C(=O)Nc6ccccc56	734	12
487228	predicted	3.16407270400065	4.98231294206918	enhancer	molregno	487228	COC1=C(C(=O)c2c(O1)cc(O)c(O)c2C(=O)O)c3c(cc4C(=O)c5c(Oc4c3C(=O)C)cc(O)c(O)c5C(=O)O)C(=O)C	2145	3
567032	predicted	4.88225	3.50401508451123	inhibitor	molregno	567032	COc1c2CCc3cc4C5SCC(N5C(=O)c4c(O)c3c2c(O)c6C(=O)c7cc(O)c(C)c(O)c7C(=O)c16)C(=O)O	3835	2
992879	predicted	3	5.39754178928613	enhancer	molregno	992879	CC(=O)Nc1ccc(NC(=O)c2ccc3[S+]([O-])c4ccccc4C(=O)N(Cc5cccc(Cl)c5)c3c2)cc1	4842	7
1348672	predicted	4.29835984316004	2.84488825701413	inhibitor	molregno	1348672	CN1C(=O)N(Cc2cn(nc2c3ccccc3)c4ccccc4)C(=O)C15C(=O)N(CC(=O)O)c6ccc(Cl)cc56	8555	2
1027012	predicted	3.01483040347833	6.16825455776758	enhancer	molregno	1027012	O=C(NCc1occc1)c2ccc(CN3C(=O)N(Cc4ccccc4C#N)c5ccccc5C3=O)cc2	6235	11
325091	predicted	3.01227563525983	5.34435755920379	enhancer	molregno	325091	CC1=NN(Cc2ccccc2)C(=O)c3nc(Cc4ccccc4)n5nc(cc5c13)c6ccccc6	2521	8
497470	predicted	4.54754661630041	2.79004614383183	inhibitor	molregno	497470	OC(=O)C(F)(F)F.OC(=O)[C@]1(C[C@H]1c2ccccc2)N(CCn3cnc4cncnc34)S(=O)(=O)c5ccc(cc5)c6ccc(Cl)cc6	3575	2
682811	predicted	3	5.12130981517163	enhancer	molregno	682811	COc1c(NC(=O)C(=O)c2ccc(c3ccc(F)nc3)c4ccccc24)cc(cc1C#N)C(C)(C)C	4471	2
563428	predicted	4.99025	3.29248789892694	inhibitor	molregno	563428	COc1c2CCc3cc4C5NCCCN5C(=O)c4c(O)c3c2c(O)c6C(=O)c7cc(O)c(C)c(O)c7C(=O)c16	3834	2
1971068	predicted	4.57756807288002	2.65462254793138	inhibitor	molregno	1971068	CC(C)(C)c1ccc(cc1)C(C2=C(O)c3ccccc3OC2=O)C4=C(O)c5ccccc5OC4=O	221	3
2086403	predicted	4.83031179833068	3.64361005410845	inhibitor	molregno	2086403	OC(=O)Cn1cc(C[C@H](NC(=O)[C@H](Cc2cccc(Br)c2)NC(=O)c3ccc(cc3)c4ccccc4)C#N)nn1	11575	5
1171195	predicted	3.30228660774202	5.11707449425583	enhancer	molregno	1171195	Cc1oc(nc1CCCc2oc3ccc(C[C@H](Oc4ccc(F)cc4)C(=O)O)cc3n2)c5ccccc5	7596	3
282291	predicted	3.05484959999419	5.25557167048711	enhancer	molregno	282291	[Br-].[O-][N+](=O)c1ccc(cc1)S(=O)(=O)c2ccc(NC(=O)c3ccccc3SC(=O)CCCC[n+]4ccccc4)cc2	1081	2
319011	predicted	4.39286445829003	2.74183989752456	inhibitor	molregno	319011	[Na+].[O-]C(=O)COc1cccc(C[C@@H]2CCC=C2c3oc(c4ccccc4)c(n3)c5ccccc5)c1	2472	5
1267013	predicted	3.1295860497542	5.86433423874927	enhancer	molregno	1267013	Cc1ccc(cc1)C(=O)\C=C\c2cc3C=C(C(=O)N4CCCCC4)C(=O)Oc3c5ccccc25	7961	2
524187	predicted	4.36546529365335	3.23867591731652	inhibitor	molregno	524187	OCCN1C2=CC(OCCCn3cccc3)C(O)(O)C=C2c4c1cc(c5ccccc5Cl)c6C(=O)NC(=O)c46	3449	2
142163	predicted	3	5.70484509354258	enhancer	molregno	142163	CN(C)C(=O)Cc1cn(nc1c2ccc3c4ccccc4C(C)(C)c3c2)c5cccc(c5)C(F)(F)F	1958	2
1420234	predicted	4.41209270725055	3.05713631416087	inhibitor	molregno	1420234	CC(C(=O)O)c1ccc(C(N2CCC(CC2)C(F)(F)F)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	2
1343560	predicted	4.29247846901999	3.39881782649505	inhibitor	molregno	1343560	F[C@H]1CCN([C@H](CNC(=O)c2cccc3cccnc23)C1)C(=O)c4ccccc4c5ccccc5	8524	3
237222	predicted	3.07988075213042	5.03842343855856	enhancer	molregno	237222	CC(C)N1CCC(CC1)c2cc3N(C(=O)C=Cc3c(c2)c4ccccc4Cl)c5c(Cl)cccc5Cl	2063	6
124073	predicted	3.44274316643913	5.08302400318621	enhancer	molregno	124073	COc1ccc(cc1)\C(=N\O)\CN2CCN(CC2)c3cc4N(C=C(C(=O)O)C(=O)c4cc3F)c5ccc(N)cc5F	1952	4
348247	predicted	3.07964805241165	5.36404323960599	enhancer	molregno	348247	Fc1ccc(CCC2CCN(CC2)S(=O)(=O)c3ccccc3c4cccc5ccccc45)c(F)c1	2687	5
146588	predicted	4.56826298168485	2.63902528465879	inhibitor	molregno	146588	CCCCC(NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F	369	3
310247	predicted	3.08797846622689	5.09885142421683	enhancer	molregno	310247	Cc1ccc(NC(=O)c2cc(F)cc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5cscn5)cc4	2413	4
72662	predicted	3.27884616255885	6.04369293705577	enhancer	molregno	72662	CN1CCC23C4Oc5c(O)ccc(CC1[C@]2(O)CC6(Cc7cc8ccccc8cc7C6)C4=O)c35	280	6
348422	predicted	3.02645369805433	5.00526532252829	enhancer	molregno	348422	COC(=O)c1c(c2ccc(OC)cc2)c(c3ccc(OC)cc3)c4c5cc(OC)c(O)cc5CCn14	2674	4
1420230	predicted	4.423776464948	3.05641080501271	inhibitor	molregno	1420230	CC(C(=O)O)c1ccc(C(N2CCC(C)CC2)c3ccc(F)c(F)c3)c(c1)c4ccc(cc4)C(F)(F)F	7982	2
272163	predicted	4.312658081185	4.27363841749736	inhibitor	molregno	272163	OC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](S)c4ccc5OCOc5c4	2202	4
271688	predicted	4.312658081185	4.27363841749736	both	molregno	271688	OC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@@H](S)c4ccc5OCOc5c4	2202	4
1989036	predicted	3	4.98900694954438	enhancer	molregno	1989036	CN1OC2(N=C1N)c3cc(ccc3CCC24CCc5ccccc5CC4)c6cccc(c6)C#N	11100	2
488822	predicted	3.02055602777845	4.98090649909961	enhancer	molregno	488822	C(CN1CCCCC1)Oc2ccc(cc2)c3cnc4c(ccn4c3)c5ccnc6ccccc56	1461	2
1634265	actual	3	5.06963592814139	enhancer	molregno	1634265	COc1cccc(C(C2=C(C)NN(C2=O)c3ccccc3)C4=C(C)NN(C4=O)c5ccccc5)c1OC	5493	23
1420231	predicted	4.59790728928589	2.65511921587276	inhibitor	molregno	1420231	CC(C(=O)O)c1ccc(C(N2CCC(C)CC2)c3ccc(Cl)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	2
1523480	predicted	3.71329967482661	5.70846600264387	enhancer	molregno	1523480	CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4cccc(F)c4)C(=O)CC(C)(C)C3)c5ccc(F)cc5	5614	2
198954	predicted	4.42925675267414	4.01511892129616	inhibitor	molregno	198954	CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc3ccccc3C(F)(F)F	369	2
199035	predicted	4.42925675267414	3.44526737509115	inhibitor	molregno	199035	CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc3cccc(c3)C(F)(F)F	369	2
1420245	predicted	5.0444905685558	2.32777686382339	inhibitor	molregno	1420245	Cl.C[C@@H](C(=O)O)c1ccc([C@H](N2CCC(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	5
1420215	predicted	5.04636989406097	2.73261542545198	inhibitor	molregno	1420215	CC(C(=O)O)c1ccc(C(N2CCC(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	2
1420244	predicted	5.04735041171584	2.73261542545198	inhibitor	molregno	1420244	C[C@H](C(=O)O)c1ccc([C@@H](N2CCC(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	3
1420243	predicted	5.04571621562439	2.73261542545198	inhibitor	molregno	1420243	C[C@@H](C(=O)O)c1ccc([C@H](N2CCC(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	20
181223	predicted	3	5.22031750971893	enhancer	molregno	181223	COc1ccc(Cn2cnc3CN(CCc23)C(=O)C(c4ccccc4)c5ccccc5)cc1C	928	4
1993988	predicted	3.10232655529497	5.37106933616261	enhancer	molregno	1993988	COCc1cc(ccc1c2ccccc2C)c3onc(n3)c4ccc5CN(CCC(=O)O)CCc5c4	11023	2
1993983	predicted	3.21939839997677	5.37106933616261	enhancer	molregno	1993983	COCc1cc(ccc1c2ccccc2C)c3onc(n3)c4ccc5CCN(CCC(=O)O)Cc5c4	11023	2
219025	predicted	4.91319821989209	3.76568164024324	inhibitor	molregno	219025	COC(=O)c1cccc(N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H](COCc3cccc(c3)C(=O)O)C#N)c1	826	4
1960004	predicted	3.80297488115812	5.58404226351098	enhancer	molregno	1960004	COc1cc2C(CN(C)C3Cc4cc5OCOc5cc4c(c1OCC6CC6)c23)c7ccccc7	10808	7
1960009	predicted	3.80297488115812	5.77810822854583	enhancer	molregno	1960009	COc1cc2C(CN(CC3CC3)C4Cc5cc6OCOc6cc5c(c1OC)c24)c7ccccc7	10808	6
989482	actual	3	5.26884531229258	enhancer	molregno	989482	COc1cc(ccc1OC(C)C(=O)O)C2Nc3ccc4ccccc4c3C5=C2C(=O)CC(C)(C)C5	6741	12
1523468	predicted	3	5.23956890685099	enhancer	molregno	1523468	CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4cccc(O)c4)C(=O)CC(C)(C)C3)c5ccc(Br)cc5	5614	2
1987491	predicted	3.1661316232413	5.20939026816114	enhancer	molregno	1987491	CN(C)C(=O)[C@@H]1CC[C@H](CN1Cc2c(F)cccc2F)NC(=O)c3ccc4[nH]nc(c5ccnc(C)c5)c4c3	11195	2
409359	predicted	3.22563928179479	5.16427756336308	enhancer	molregno	409359	FC(F)(F)Oc1ccc(NC[C@@H](NC(=O)[C@@H](CC(=O)N2CCOCC2)c3ccccc3)c4ccccc4)cc1	3095	4
1998788	predicted	3.21939839997677	5.51680752099364	enhancer	molregno	1998788	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)c(cc1C)c5ccc(F)nc5	11003	2
1149124	predicted	4.53394032748588	3.55166904448829	inhibitor	molregno	1149124	CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(F)c5ccc(CNC6CC6)cc5c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N	47	9
238829	predicted	3	5.08951606194021	enhancer	molregno	238829	COc1ccccc1N2CCN(CC(=O)c3oc4ccccc4c3CCc5ccccc5)CC2	1418	2
1971595	predicted	3.50293702317568	5.13630865829736	enhancer	molregno	1971595	OC(COc1ccccc1C(=O)c2ccccc2)CN3CCC(CC3)N4C(=O)Cc5ccccc45	10876	4
716170	predicted	3.91375	5.4545767885423	enhancer	molregno	716170	[I-].[I-].[I-].C[n+]1cccc2cc(\C=C\3/C[N+](C)(C)C\C(=C/c4ccc5c(ccc[n+]5C)c4)\C3=O)ccc12	4619	2
628876	predicted	3.01044392228222	4.98129674755977	enhancer	molregno	628876	[I-].[I-].C[n+]1ccc2c3ccccc3n(CCCCCn4c5ccccc5c6cc[n+](C)cc46)c2c1	4347	6
1302931	predicted	4.50189170298103	3.20953254917597	inhibitor	molregno	1302931	CN(C)c1ccc(cc1)C2C(=C(C)NC(=C2C(=O)Nc3ccccc3)C)C(=O)Nc4ccccc4	8262	13
169151	predicted	3.34702173378155	5.07230199620602	enhancer	molregno	169151	CN1CCOCCn2cc(C3=C(C(=O)NC3=O)c4cn(CCOCC1)c5ccccc45)c6ccccc26	1459	8
1998729	predicted	3	5.68113539248834	enhancer	molregno	1998729	CCCCn1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)c(Cc5cc(F)c(F)cc5F)n1	10989	2
878987	actual	3	5.19426522798427	enhancer	molregno	878987	Cc1cccc(N2CCN(CC2)C(=O)c3ccc4NC(CSCc5cccc(F)c5)C(=O)Nc4c3)c1C	6681	6
405471	predicted	3.03470231536838	5.2999868467423	enhancer	molregno	405471	O=C1N(CCCCN2CCN(CC2)C(c3ccccc3)c4ccccc4)C(=O)c5ccccc15	3037	3
1240463	actual	3	5.06963592814139	enhancer	molregno	1240463	CN(C(=O)c1ccccc1)c2ccc(OCC(=O)N3C4CCN(C)CC4c5cc(C)ccc35)cc2	7793	5
497719	predicted	3.06906723099202	5.07071621745671	enhancer	molregno	497719	O=C(CN1C=CC(=O)NC1=O)NCCNCCNC(c2ccccc2)(c3ccccc3)c4ccccc4	3560	2
534626	predicted	3.03081533679858	5.37345658928336	enhancer	molregno	534626	Cc1cc(nn1C)c2nc3cncc(c4cccc(CN5CCCC5Cc6cccnc6)c4)c3n2C.OC(=O)C(F)(F)F	3927	2
21742	predicted	4.32201022600963	2.19956650807999	inhibitor	molregno	21742	CC(C)C1=CC(=O)C(=C(C=C1)C(C2=C(O)C(=O)C=C(C=C2)C(C)C)c3ccc(NC(=O)C)cc3)O	889	2
260166	predicted	3.15107526975295	5.78966196004452	enhancer	molregno	260166	Fc1ccc(cc1)N(CCCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5	1967	6
1277397	predicted	3.01683732173719	5.22070378404492	enhancer	molregno	1277397	CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccccn4	8032	4
1277399	predicted	3.04337816307973	5.05565415789936	enhancer	molregno	1277399	CCN(CC)C(=O)c1ccc(cc1)C(=C2CCN(Cc3ccc(F)cc3)CC2)c4ccncc4	8032	3
610726	predicted	3.42933288755818	5.09510905239841	enhancer	molregno	610726	Cc1ccc(cc1)C2NC(C3CCCC2C3=NOCc4ccccc4)c5ccc(C)cc5	4284	4
631085	predicted	3	5.00451761857655	enhancer	molregno	631085	O=C(CCC1CCN(Cc2ccccc2)CC1)c3ccc4N(CCc4c3)c5ccccc5	4404	2
319587	predicted	3	5.36591457011348	enhancer	molregno	319587	COC(=O)\C=C\c1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C(C)C	2460	2
1571102	predicted	4.63398500216801	2.97230382870704	inhibitor	molregno	1571102	CCN(Cc1ccc(cc1)C(=O)N(CC)Cc2ccc(CCC(=O)O)cc2)C(=O)c3ccccc3	9274	2
1275031	predicted	3.0880910403066	5.54269817186896	enhancer	molregno	1275031	CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCN(CC5)C6CCC6	8005	6
889664	actual	3	6.50965047954658	enhancer	molregno	889664	COc1ccc(OC)c(c1)N2C(=Nc3ccccc3C2=O)CNC4CCN(Cc5ccccc5)CC4	7340	5
295531	predicted	3.14356241162414	5.18282783202372	enhancer	molregno	295531	COc1ccc2ccc(cc2c1)S(=O)(=O)NC(Cc3ccc4ccnc(N)c4c3)C(=O)N5CCC(C)CC5	768	3
157616	predicted	3.14356241162414	5.18282783202372	enhancer	molregno	157616	COc1ccc2ccc(cc2c1)S(=O)(=O)NC(Cc3ccc4c(N)nccc4c3)C(=O)N5CCC(C)CC5	768	3
1954657	predicted	4.36895532420874	3.28191626880943	inhibitor	molregno	1954657	CCN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(c3)n4cc(cn4)c5cccnc5)CC1	10783	3
602284	predicted	3.53650402954945	5.07450760966462	enhancer	molregno	602284	[Na+].O[C@H](CNC(=O)c1ccc(Cl)cc1)[C@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(=O)CC3CCC3)(OCc4cccc(F)c4F)C(=O)[O-]	3630	2
1269207	predicted	4.48532526975295	3.10363863994307	inhibitor	molregno	1269207	OC(=O)Cc1ccc(C(CC2CCCCC2)N3CCC(CC3)C(F)(F)F)c(c1)c4ccc(cc4)C(F)(F)F	7981	2
1591222	predicted	4.47521245607028	2.92932913492836	inhibitor	molregno	1591222	Cc1ccc(OC[C@H](O)CN2CCN(CC2)c3ccc(F)cc3)c(c1)C(=O)CCc4ccccc4	2844	2
2009981	predicted	3	5.14901586075684	enhancer	molregno	2009981	O=C(N[C@@H]1CC[C@@H](CCN2CCC(CC2)c3coc4ccccc34)CC1)c5ccc(cc5)C#N	11232	4
1618070	predicted	3.04057219743699	5.23504175776922	enhancer	molregno	1618070	O=C[C@H](Cc1ccccc1)N(Cc2ccccc2)C(=O)N(Cc3ccccc3)N4CCCCC4	9478	4
467113	predicted	3	5.51650005566823	enhancer	molregno	467113	CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C3CCCN(Cc4ccc(cc4)C(=O)O)CC3	3616	2
1207333	actual	3	5.03476210625921	enhancer	molregno	1207333	CN1CCN(CC1)C(=O)C2=C[C@H](C[C@@H](OCc3ccc(CO)cc3)O2)c4cn(C(=O)C)c5ccccc45	7826	2
1149132	predicted	4.39893519343785	3.40790477006345	inhibitor	molregno	1149132	COc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]4(O)C(=C3C(=O)c2c(O)c5cc(CN(C)C)ccc15)O)O	47	9
166766	predicted	3.67093812421339	5.11991809811801	enhancer	molregno	166766	CN(Cc1ccccc1)C(CC(=O)N2CCN(CC2)C(C#N)c3cccnc3C)c4ccccc4	956	2
334168	predicted	3.01707293263598	5.04828301994016	enhancer	molregno	334168	COc1cc(ccc1NC(=O)c2cccc(O)c2)c3nn(C4CCN(CC4)C5CCOCC5)c6ncnc(N)c36	2581	3
715459	predicted	3.28501786547926	5.62257652220846	enhancer	molregno	715459	OC1CN(CCc2cc(OCc3ccccc3)ccc12)[C@@H]4CC[C@@H](CC4)c5ccccc5	4628	4
715460	predicted	3.28501786547926	5.62257652220846	enhancer	molregno	715460	OC1CN(CCc2cc(OCc3ccccc3)ccc12)[C@@H]4CC[C@H](CC4)c5ccccc5	4628	4
181413	predicted	3.22842611609009	5.25537187437373	enhancer	molregno	181413	O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]4Cc5cccc6OC1C2(CCN4CC7CC7)c56	280	4
323745	predicted	3.22842611609009	5.26146825888662	enhancer	molregno	323745	O=C1CC[C@@]2(OCCCc3ccccc3)C4Cc5cccc6OC1C2(CCN4CC7CC7)c56	280	4
588985	predicted	3.08006861903801	5.28832967212885	enhancer	molregno	588985	CCCO\C(=C/1\C(C2=C(CC(CC2=O)c3ccc(OC)c(OC)c3)N=C1C)c4cccc(C)c4)\O	4151	9
2030380	predicted	3.1661316232413	5.93920629870189	enhancer	molregno	2030380	C[C@H](N(C[C@@H]1CC[C@H](CC1)C(=O)O)Cc2ccc(OCCN3C(=O)CCC3=O)c(F)c2)c4ccc(Cl)cc4	11170	2
1364752	predicted	3.06251021056528	5.17753309797381	enhancer	molregno	1364752	CCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c5cc(ccc15)c6ccccc6	8645	3
164122	predicted	3.32543541341135	5.10874843943858	enhancer	molregno	164122	COC(=O)C1(C(=O)N(C)[C@H]2CCCC[C@@H]2N3CCCC3)C(=C1c4ccccc4)c5ccccc5	1977	2
1008345	actual	3	5	enhancer	molregno	1008345	O=C(CCc1ccc(cc1)S(=O)(=O)NC2CCCCC2)N(Cc3ccccc3)Cc4ccccc4	5631	17
632178	predicted	3.08655489214713	5.09642307025543	enhancer	molregno	632178	COc1ccc(CN(CC(=O)Nc2ccc(C)cc2C)Cc3ccc(OC(C)(C)C(=O)O)cc3)cc1	4399	2
1565571	predicted	3.01442581535786	5.47681910488739	enhancer	molregno	1565571	CC(C)(C(=O)O)c1ccc(CN2CCC(COC(=O)c3c4OCCCn4c5ccccc35)CC2)cc1	1257	4
1403725	predicted	3	5.10681533141502	enhancer	molregno	1403725	CCN(Cc1ccccc1)C(=O)CCc2c(C)nc3c(c(C)nn3c4ccc(C)c(C)c4)c2C	8683	3
382000	predicted	4.33679899573048	2.99446050522669	inhibitor	molregno	382000	Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3	2922	2
805618	actual	3	5.38886035082012	enhancer	molregno	805618	Cc1ccc(cc1)N(C(C(=O)NC2CCCCC2)c3cn(C)nc3C)C(=O)C4COc5ccccc5O4	7014	6
732405	actual	3	5.19426522798427	enhancer	molregno	732405	COc1ccc(CCNC(=O)C2=CC3=C(N=C4N(C=CC=C4C)C3=O)N(CCCN5CCOCC5)C2=N)cc1	6669	8
142112	predicted	3.04896213753107	5.16715580619976	enhancer	molregno	142112	C[C@H](Cc1ccccc1)[C@H](OC(=O)C)C(=C)CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](O2)([C@H](OC(=O)C)[C@H]3OC(=O)C)C(=O)O	70	2
367289	predicted	3.08285734453678	5.05612916908451	enhancer	molregno	367289	CC(=O)O[C@H]1C[C@@H](COCc2ccccc2)[C@]3(C)CC[C@H]4C(=O)O[C@@H](C[C@]4(C)[C@H]3C1=O)c5cocc5	2527	2
758111	actual	3	5.6886291709978	enhancer	molregno	758111	CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(=C2C=C1c3ccc(OC)cc3)Br	4735	9
2030386	predicted	3.18296894497848	5.6941798954046	enhancer	molregno	2030386	C[C@H](N(C[C@@H]1CC[C@H](CC1)C(=O)O)Cc2ccc(OCCN3C(=O)CCC3=O)cc2)c4ccc(Cl)cc4	11170	2
2028663	predicted	3.01707293263598	5.01860955255075	enhancer	molregno	2028663	FC(F)(F)c1ccc(cc1)C(=O)N[C@@H]2CC[C@@H](CCN3CCC(CC3)c4cccc5OCCc45)CC2	11246	4
291579	predicted	3.40755891108956	5.9986246991678	enhancer	molregno	291579	CN1CCN(CC1)c2ccccc2Sc3ccc(cc3C(F)(F)F)C4CC4C(=O)NCCCN5CCCC5=O	1500	4
228836	predicted	3.09256714551855	5.381071345014	enhancer	molregno	228836	CN(CC(N1CCN(CC1)C2CCCCC2)c3ccccc3)C(=O)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F	1584	2
1269202	predicted	4.50832593938128	3.90209631899563	inhibitor	molregno	1269202	CC(C)CCC(N1CCC(CC1)C(F)(F)F)c2ccc(cc2c3ccc(cc3)C(F)(F)F)C(C)(C)C(=O)O	7981	2
774629	actual	3	8.99995656838041	enhancer	molregno	774629	CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(C4=C2C(=O)CC(C)(C)C4)c5ccccc5)c(C)n1	5614	5
305031	predicted	3.01037613876783	5.12038586766272	enhancer	molregno	305031	CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N	2381	2
1066650	predicted	4.29060602492206	2.46296990431887	inhibitor	molregno	1066650	C[C@@H](CNc1cc(C)cc2c1cnn2c3cccc(NC4CC4)c3)NS(=O)(=O)c5c(C)cc(C)cc5C	7147	2
340274	predicted	3.10089615984205	5.02029217919144	enhancer	molregno	340274	O[C@@H](CCN1CCC(CCOC(c2ccccc2)c3ccccc3)CC1)c4ccccc4.OC(=O)C(=O)O	2623	4
341025	predicted	3.10089615984205	5.02029217919144	enhancer	molregno	341025	O[C@H](CCN1CCC(CCOC(c2ccccc2)c3ccccc3)CC1)c4ccccc4.OC(=O)C(=O)O	2623	4
1158300	predicted	4.45305927771128	3.26224101564539	inhibitor	molregno	1158300	Nc1ccc(NCC(O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2)cc1.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O	2401	2
624002	predicted	3.13404603848317	5.01561354862494	enhancer	molregno	624002	CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CC[C@H](NC(=O)c4cccc(c4)C(F)(F)F)C3=O	4307	8
310274	predicted	3	5.2096598005875	enhancer	molregno	310274	Cc1cccc(c1)C(O)(CCN2CCCN(Cc3ccc(cc3)S(=O)(=O)C)CC2)c4ccccc4	2412	2
268306	predicted	4.39513091720738	3.3672364235502	inhibitor	molregno	268306	CCCCC(CCCC)C(O\N=C(/C)\C(=O)O)c1ccc(OCc2ccc3ccccc3n2)cc1	1947	3
971696	actual	3	5	enhancer	molregno	971696	CCOC(=O)N1CCC(CC1)N2Cc3cccc(C(=O)N4CCN(CC4)c5cccc(C)c5C)c3C2=O	6413	9
1982844	predicted	3	5.09914963247432	enhancer	molregno	1982844	CCN(C1CCC(CC1)N2C(c3ccc(Cl)cc3)c4cc(OC(C)C)c(OC)cc4CC2=O)C(=O)C	11262	2
307357	predicted	4.4883094734352	2.37608999801514	inhibitor	molregno	307357	Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N4CCN(CC4)C5CCCCC5)cc1	429	5
213486	predicted	3.14427580349403	5.17627042372913	enhancer	molregno	213486	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)c(F)c2)C(=O)O)c3ccc4OCOc4c3	261	3
1561317	predicted	3.01037613876783	5.11401853825636	enhancer	molregno	1561317	CN(C)CC(C)(C)COc1ccc(NC(=O)Nc2cccnc2Oc3ccccc3C(C)(C)C)c(F)c1	9213	2
201051	predicted	4.38375	3.27033401210807	inhibitor	molregno	201051	NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC3c4ccccc4CCc5ccccc35)CC1.OC(=O)C(F)(F)F	1558	3
201051	predicted	4.38375	3.27033401210807	inhibitor	molregno	201051	NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC3c4ccccc4CCc5ccccc35)CC1.OC(=O)C(F)(F)F	1558	3
1265532	predicted	4.32355199096986	2.82460283397237	inhibitor	molregno	1265532	C[C@@](N1CCCCC1)(C(=O)O[C@H]2C[N+]3(CC(=O)Nc4ccccc4)CCC2CC3)c5ccccc5	17	4
281707	predicted	3	5.24340988565852	enhancer	molregno	281707	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)c3ccccc3	2122	2
2073054	predicted	3.25444790705603	5.01740285956716	enhancer	molregno	2073054	CCCCCN1C=C(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)C(=O)n5nc(nc15)c6ccccc6	11446	3
1274593	predicted	3	5.17686397651997	enhancer	molregno	1274593	CCOC(=O)Nc1cccc(c1)[C@H](N2CCN(Cc3cscn3)CC2)c4ccc(cc4)C(=O)N(CC)CC	8008	3
1274592	predicted	3.1661316232413	5.17686397651997	enhancer	molregno	1274592	CCOC(=O)Nc1ccccc1[C@H](N2CCN(Cc3cscn3)CC2)c4ccc(cc4)C(=O)N(CC)CC	8008	3
1274594	predicted	3	5.17686397651997	enhancer	molregno	1274594	CCOC(=O)Nc1ccc(cc1)[C@H](N2CCN(Cc3cscn3)CC2)c4ccc(cc4)C(=O)N(CC)CC	8008	3
954273	predicted	3	7.65158866115108	enhancer	molregno	954273	CCc1ccc(NC(=O)CSC2=Nc3ccccc3C(=O)N2CCCC(=O)NCCCN4CCOCC4)cc1	5046	10
761141	actual	3	8.99995656838041	enhancer	molregno	761141	Cc1ccc(NC(=O)CSC2=Nc3ccccc3C(=O)N2CCCC(=O)NCCCN4CCOCC4)cc1C	5046	7
505036	predicted	3.21495532420874	5.30296458350217	enhancer	molregno	505036	COc1cc(CNC2=CC(=O)C=C(C[C@]3(C)[C@@H](C)CC[C@@]4(C)[C@H]3CCC=C4C)C2=O)ccc1O	3589	2
505049	predicted	3.21495532420874	5.30296458350217	enhancer	molregno	505049	COc1cc(CNC2=CC(=O)C(=CC2=O)C[C@]3(C)[C@@H](C)CC[C@@]4(C)[C@H]3CCC=C4C)ccc1O	3589	2
992072	actual	3	5.19426522798427	enhancer	molregno	992072	COc1cc(cc(OC)c1OC)C(CCN2CCCCC2)c3c(OC)cc(OC)c4C(=CC(=O)Oc34)C	5288	5
1705743	predicted	3.06165209642381	5.12291999372265	enhancer	molregno	1705743	Cl.Cl.Cl.CCCc1nc(C(=O)NCC(O)CN2CCN(CC2)c3cccc(Cl)c3C)c(C)n1c4ccc(OC)cc4	7602	4
1352215	predicted	3.17902538011563	5.95475638262463	enhancer	molregno	1352215	CN(Cc1cccc(O)c1)c2ccc3C[C@@H]4[C@@H]5CCCC[C@]5(CCN4CC6CCC6)c3c2	242	4
352438	predicted	3.09919096886794	5.65318864576123	enhancer	molregno	352438	[Na+].[Na+].CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-]	2695	2
436795	predicted	3.00832329415718	5.13481239640941	enhancer	molregno	436795	CN(C)CCCOc1ccc(\C=C\2/CC\C(=C/c3ccc(OCCCN(C)C)cc3)\C2=O)cc1	3576	6
213671	predicted	3.12113401711439	5.93920629870189	enhancer	molregno	213671	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(C)cc2)C(=O)O)c3ccc4OCOc4c3	261	3
5098	predicted	3.6675332883511	5.32791816706265	enhancer	molregno	5098	COc1ccc(cc1)[C@@H]2[C@H]([C@@H](CN2CC(=O)N(CC(C)C)CC(C)C)c3ccc4OCOc4c3)C(=O)O	261	3
5181	predicted	3.18172357825696	5.92071294051619	enhancer	molregno	5181	CCCCN(CCCC)C(=O)CN1CC(C(C1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3	261	3
5158	predicted	3.15166341518491	5.90684292187692	enhancer	molregno	5158	CCCCN(CCCC)C(=O)CN1C[C@H]([C@@H]([C@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3	261	3
5200	predicted	3.08046443019654	5.65708847997421	enhancer	drug	ATRASENTAN	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3	261	6
5097	predicted	3.06674781130169	5.93920629870189	enhancer	molregno	5097	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3	261	3
1348181	predicted	3.01262799130289	5.02015577094251	enhancer	molregno	1348181	CNc1oc2cc(ccc2n1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](O)[C@@H]45	2445	2
492239	predicted	3.0853646631799	4.9991151966315	enhancer	molregno	492239	CCC(NC(=O)c1nc2ccccc2n1Cc3ccccc3)C(=O)N4CCN(CC4)C5CCN(C)CC5	3641	2
2026632	predicted	4.35243307078454	3.12063307462135	inhibitor	molregno	2026632	CC(C)C(=O)N(C)Cc1cccc(c1)c2ccc3c(nc(nc3n2)N4CCOC[C@@H]4C)N5CCOC[C@@H]5C	11144	2
2022163	predicted	4.35243307078454	3.12063307462135	inhibitor	molregno	2022163	C[C@H]1COCCN1c2nc(N3CCOC[C@@H]3C)c4ccc(nc4n2)c5cccc(c5)C(=O)N(C)C(C)(C)C	11137	2
1783885	predicted	3.12484941235771	4.98858753228095	enhancer	molregno	1783885	NC(=N)NCCC[C@H](NC(=O)OCc1ccccc1)[C@H]2CC[C@@H](O2)C(=O)NC[C@H](NC(=O)OCc3ccccc3)C(=O)O	494	4
90581	predicted	3.00228787452803	5.28862185773691	enhancer	molregno	90581	CCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)O[C@H](CO)[C@@](O)(C(=O)O)[C@@]1(O2)C(=O)O	70	2
473763	predicted	3.02314178637964	5.47302222773297	enhancer	molregno	473763	CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1	216	2
1321549	predicted	3	5.26146249339402	enhancer	molregno	1321549	CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3[C@H](C=C2C1)c5ccc(O)cc5)OC(=O)C	8163	2
628944	predicted	3.00440894967572	5.05231731984596	enhancer	molregno	628944	CO[C@H]1O[C@H](COc2ccc3CCCCc3c2)[C@@H](O)[C@H](O)[C@H]1Oc4ccc(OC5CCCCC5)cc4	4348	4
628945	predicted	3	5.05231731984596	enhancer	molregno	628945	CO[C@@H]1O[C@H](COc2ccc3CCCCc3c2)[C@@H](O)[C@H](O)[C@H]1Oc4ccc(OC5CCCCC5)cc4	4348	2
575606	predicted	3	5.31902072700202	enhancer	drug	HEPTYL PICROPODOPHYLLATE	CCCCCCCOC(=O)[C@@H]1[C@H](CO)[C@@H](O)c2cc3OCOc3cc2[C@H]1c4cc(OC)c(OC)c(OC)c4	602	4
1249880	predicted	3	5.25409287797942	enhancer	molregno	1249880	COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4cccc(Cl)c4)cc(OCCOC)c1	7934	2
2009990	predicted	3.1937576013429	5.07571988338951	enhancer	molregno	2009990	FC(F)(F)C1CCC(CC1)C(=O)N[C@@H]2CC[C@@H](CCN3CCC(CC3)c4coc5ccccc45)CC2	11247	4
182947	predicted	3.03700774106102	5.82001677931525	enhancer	molregno	182947	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCc2ccccn2)C(=O)O)c3ccc4OCOc4c3	261	5
182083	predicted	3.2077480940272	4.9846644256457	enhancer	molregno	182083	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCN2C=CC=CC2=O)C(=O)O)c3ccc4OCOc4c3	261	3
643282	predicted	3.07982259269802	5.02493014397182	enhancer	molregno	643282	CC(C)[C@H](C)C(=O)NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](Oc1ccc(cc1)c2ccccn2)C(=O)NC(=O)[C@@H](C)C(C)C	2471	2
379602	predicted	3.11410622803514	5.96532913852368	enhancer	molregno	379602	CCCCCCCCCCCCNC1=C(Cc2ccccc2C)C(=O)Oc3ccccc13	2886	2
1612279	predicted	4.32216026640342	3.64135634250285	inhibitor	molregno	1612279	CCC(CC)C(=O)Nc1ccc(N2CCC(CC2)C(C(=O)N(CC)CC)c3ccccc3)c(F)c1	9452	2
183405	predicted	3.04360602492206	5.93920629870189	enhancer	molregno	183405	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O)c3ccc(OC)cc3	261	3
875186	predicted	3.04099375240555	5.00845200356985	enhancer	molregno	875186	CC1(C)CCC(C)(C)c2c(Cc3c(O)ccc4c3C(C)(C)CCC4(C)C)c(O)ccc12	6966	4
1137399	predicted	3.03363205328068	5.11388377243592	enhancer	molregno	1137399	COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@]12C)C(=O)[C@H]4CCc5ccccc5	2865	2
151397	predicted	3.14634173802276	5.35528004092737	enhancer	molregno	151397	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@@H]5O[C@H](C)CN(CC(=C)Cl)C[C@H]5F)[C@]13C(=O)O	268	4
525882	predicted	3.15107526975295	5.30345100009338	enhancer	molregno	525882	CCCc1ccc(NC(=O)c2ccc(CN3CCCN(CC4CCCCC4)CC3)cc2)cc1.OC(=O)C(F)(F)F	3898	3
182178	predicted	3.05903388250848	5.93920629870189	enhancer	molregno	182178	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCc2cccn2C)C(=O)O)c3ccc4OCOc4c3	261	3
1061262	predicted	3.07113721931658	5.2308167586055	enhancer	molregno	1061262	CC(C)C(=O)N1CCc2nc(C)n([C@H]3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)C)c5ccccc5)c2C1	7125	2
297212	predicted	3.14482217740073	4.98086204856741	enhancer	molregno	297212	NC(=N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C(=O)c3nc4ccccc4s3	441	4
327932	predicted	3.01984027354075	5.17803310145558	enhancer	molregno	327932	C[C@@]1(CCC[C@@]2(C)[C@H]1CCc3ccc(O)cc23)C(=O)N4C5CCCCC5C6CCCCC46	2536	3
44701	predicted	3.23427970307635	5.33082534046974	enhancer	molregno	44701	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CN(CC(=C)Cl)[C@H](C)[C@@H](C)O5)[C@]13C(=O)O	268	6
151624	predicted	3.42966057093083	5.35528004092737	enhancer	molregno	151624	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CCN(CC(=C)Cl)C[C@@H](C)O5)[C@]13C(=O)O	268	4
1575054	predicted	3	5.10071036391796	enhancer	molregno	1575054	C(COc1ccc(Cc2ccc(OCCCN3CCCCC3)cc2)cc1)CN4CCCCC4	9298	2
1575057	predicted	3	5.10071036391796	enhancer	molregno	1575057	C(CCN1CCCCC1)COc2ccc(cc2)c3ccc(OCCCN4CCCCC4)cc3	9298	2
1279114	predicted	3.13643540705996	5.21979285227401	enhancer	molregno	1279114	CC(C)N(CCOc1ccc2c(c1)C(=O)c3cc(OCCN(C(C)C)C(C)C)ccc23)C(C)C	8057	2
30377	predicted	3.05149429630902	5.05019134528751	enhancer	molregno	30377	Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCC(=O)N	332	3
30103	predicted	3.05149429630902	5.01189982174322	enhancer	molregno	30103	Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCCC(=O)N	332	3
392241	predicted	3.05116327764748	5.10284557057777	enhancer	molregno	392241	CCCCCO[C@@H]1[C@H]2C[C@H](OC(=O)c3occc3)[C@]4(C)[C@@H](OC(=O)C)[C@H](C[C@@](C)(O)[C@@]14OC2(C)C)OC(=O)C	381	2
1422651	predicted	4.3292329415718	2.91544702246927	inhibitor	drug	CEANOTHENIC ACID	CC(=C)[C@@H]1CC[C@@]2(CC[C@@]3([C@H](CC[C@@H]4[C@@]5(C)C=CC(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O)C(=O)O	3329	5
494532	predicted	5.10125	3.1417653879555	inhibitor	molregno	494532	C[C@H]1C[C@H](C)C(=O)C(O)C2=C([C@@H]3O[C@H](CC[C@H](C)\C=C(/C)\C1)[C@H](C)[C@H](O)[C@H]3C)C(=O)C(=C(C)C2=O)O	3380	3
383485	predicted	3.07784270725055	5.15534214094068	enhancer	drug	ESCULENTIN B	CC(C)CC(=O)O[C@@H]1C[C@H]2[C@](C)(C\C=C(\C)/C=C)[C@H](C)[C@@H](O)[C@H](O)[C@]23[C@H](OC(=O)C)O[C@H](OC(=O)C)C3=C1	458	2
741222	actual	3	5.50060235056919	enhancer	molregno	741222	CCCCCCCNC(=O)C1(CC2CC(=NO2)c3cccc(Br)c3)CCN(CC1)C(=O)CCCCCBr	6642	13
214353	predicted	3.59858047029486	5.5145644191827	enhancer	molregno	214353	CC(C)[C@H](N)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N3CCC4(CC3)C=Cc5ccccc45)C2(C)C	1285	5
153894	predicted	3.06928027116164	5.14694815989285	enhancer	molregno	153894	CCCCCCCCCCCC(=O)OC1=C(C)C2(OCCO2)C(=O)C3=C1N4C[C@@H]5N[C@@H]5[C@]4(OC)[C@@H]3COC(=O)N	587	3
84580	predicted	3.03367464347437	5.20217948339667	enhancer	molregno	84580	CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C3Cc4ccccc4N3	1589	2
43946	predicted	3.10142403298621	5.33082534046974	enhancer	molregno	43946	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CN(CC(=C)C)[C@H](C)CO5)[C@]13C(=O)O	268	6
182934	predicted	3.00925671455186	5.79617887543793	enhancer	molregno	182934	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)\C=C/C)C(=O)O)c2ccc3OCOc3c2	261	4
182390	predicted	3.05704432837233	5.93920629870189	enhancer	molregno	182390	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC2CCOCC2)C(=O)O)c3ccc4OCOc4c3	261	2
182217	predicted	3.05704432837233	5.93920629870189	enhancer	molregno	182217	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC2CCCCO2)C(=O)O)c3ccc4OCOc4c3	261	3
44708	predicted	3.21127903344802	5.33082534046974	enhancer	molregno	44708	CC(C)CN1C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C5(CC2C=C(C(C)C)[C@@]35C(=O)O)C=O)OC[C@H]1C	268	3
170596	predicted	3.07995128333341	5.42299328771706	enhancer	molregno	170596	[I-].[I-].CN1CCC[C@H]1c2ccc[n+](CCCCCCCCC[n+]3cccc(c3)[C@@H]4CCCN4C)c2	1071	3
377544	predicted	3.14578148774331	5.69072790732865	enhancer	molregno	377544	CC(C)(C)OC(=O)NC(C1CCCCC1)C(=O)N2C[C@H]3[C@@H](C2C(=O)N[C@@H](CC4CCC4)C(=O)C(=O)N)C3(C)C	507	3
1337717	predicted	3.19684797677964	4.98858753228095	enhancer	molregno	1337717	COc1cc(NC(C)CCCNC(=O)C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O)c2nc(ccc2c1)C(C)(C)C	8497	4
1337723	predicted	3.19684797677964	4.98858753228095	enhancer	molregno	1337723	COc1cc(NC(C)CCCNC(=O)C[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O)c2nc(ccc2c1)C(C)(C)C	8497	2
484097	predicted	4.4153206908473	2.88178470484479	inhibitor	molregno	484097	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O	326	2
345687	predicted	4.35725066962833	3.887291248305	inhibitor	molregno	345687	CCCCCCCCN(C\C=C\C(=C\C(=O)O)\C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C	2659	4
501991	predicted	3.08805411250469	5.44255954193737	enhancer	molregno	501991	CCNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3	3778	2
204480	predicted	3.00381312421339	5.15403613308277	enhancer	molregno	204480	CC(C)CN(CCCN1CCN(CCCNCc2ccc3ccccc3c2)CC1)CC(C)C	929	4
360581	predicted	3.11258201953293	5.38544990690837	enhancer	molregno	360581	CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C3CCCCC3)C2(C)C)C(=O)C(=O)N(C)C	507	2
643383	predicted	3.01090150623051	5.26511616552568	enhancer	molregno	643383	NCCCN(CCCCN(CCCNC(=N)N)CCCc1ccccc1)CCCc2ccccc2	2680	8
300952	predicted	4.31222836592836	2.71460688759409	inhibitor	molregno	300952	CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)N1C=C(N=C(NCc2nonc2C)C1=O)C(C)(C)C	2347	6
2058302	predicted	3.3197145990915	5.00091361714177	enhancer	molregno	2058302	CCCCCCCCNC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H]2CC[C@@H](CN)CC2	11401	6
617322	predicted	3.24433350885482	6.09519581005287	enhancer	drug	DIHOMODEHYDROBATZELLADINE C	[Cl-].CCCCCCCCC[C@@H]1C[C@@H]2CCc3c(C(=O)OCCCCNC(=N)N)c(CCCCC)nc(N1)[n+]23	4293	5
310516	predicted	3.02300066962833	5.40746550988976	enhancer	molregno	310516	CCCCCCCCCCCCCCCCCCNCCN1CCSC1c2ccccc2	2409	4
398839	predicted	3.14482217740073	5.13909981093722	enhancer	molregno	398839	CCCCCCCCCCCCCCOCCCOC(=O)C1=C[C@H](NC(=N)N)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)CO	247	3
626705	predicted	3.68378063169585	5.4922393413724	enhancer	molregno	626705	CCCCCCCC\C=C/CCCCCCCCC(=O)N[C@@H]1C[C@H](C)CC[C@H]1C(C)C	4363	2
1943197	predicted	4.48300487863012	2.75740745364306	inhibitor	molregno	1943197	ClC(Cl)(Cl)S(=O)(=O)C(Cl)(Cl)Cl	10737	2
1211064	predicted	4.36996529365335	2.54393190875257	inhibitor	molregno	1211064	O.O.O.[Na+].CNC(=S)[S-]	7742	3
1475642	predicted	4.36996529365335	2.47188022710951	inhibitor	drug	METAM SODIUM	[Na+].CNC(=S)[S-]	7742	2
837578	predicted	4.36996529365335	2.00043451177402	inhibitor	drug	METAM	CNC(=S)S	7742	3
1610901	predicted	3.06821770352998	5.23052152810323	enhancer	molregno	1610901	Clc1ccc(cc1)\N=C\c2ccc(\C=C\C(=O)c3cccc4C(=O)c5ccccc5C(=O)c34)cc2	9432	4
439520	predicted	4.41245912691168	3.24991608060242	inhibitor	drug	TAIWANIAFLAVONE	Oc1ccc(cc1)C2=C(C(=O)c3c(O)cc(O)cc3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5	1072	2
482170	predicted	4.43174907942843	3.41227786153681	inhibitor	molregno	482170	Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(C4=C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6)c3O2	1072	29
102141	predicted	4.47518543773303	2.43429869239033	inhibitor	drug	HINOKIFLAVONE	Oc1ccc(cc1)C2=CC(=O)c3c(O)c(Oc4ccc(cc4)C5=CC(=O)c6c(O)cc(O)cc6O5)c(O)cc3O2	1072	5
444383	predicted	4.55184253178804	3.73428228406268	inhibitor	drug	VOLKENSIFLAVONE	Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2c4c(O)cc(O)c5C(=O)C=C(Oc45)c6ccc(O)cc6	1383	6
102518	predicted	4.84925	4.30710272477227	inhibitor	molregno	102518	Oc1ccc(cc1)C2Oc3cc(O)cc(O)c3C(=O)C2c4c(O)cc(O)c5C(=O)C=C(Oc45)c6ccc(O)c(O)c6	1383	2
687296	predicted	4.99616176470588	4.30710272477227	inhibitor	drug	MORELLOFLAVONE	Oc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2c4c(O)cc(O)c5C(=O)C=C(Oc45)c6ccc(O)c(O)c6	1383	3
481799	predicted	4.91692857142857	4.30710272477227	inhibitor	drug	GARCINIANIN	OC1=C(Oc2c([C@H]3[C@@H](Oc4cc(O)cc(O)c4C3=O)c5ccc(O)cc5)c(O)cc(O)c2C1=O)c6ccc(O)cc6	1383	2
1744890	predicted	4.3114054756533	2.47987543216835	inhibitor	molregno	1744890	Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)c5ccc(c(F)c5)C(F)(F)F	9732	5
367683	predicted	4.4285594734352	3.0378953260352	inhibitor	molregno	367683	COc1ccc(cc1)c2c(C(=O)NS(=O)(=O)c3ccc(F)cc3)n(Cc4cccc(c4)C(F)(F)F)c5ccccc25	2803	2
1424090	predicted	3	5.24784997485707	enhancer	molregno	1424090	FC1=CN(Cc2cn(CCN3C(=O)C(=O)c4ccccc34)nn2)C(=O)N(Cc5cn(CCN6C(=O)C(=O)c7ccccc67)nn5)C1=O	8753	2
1424086	predicted	3.07372819186387	5.24784997485707	enhancer	molregno	1424086	O=C1C=CN(Cc2cn(CCN3C(=O)C(=O)c4ccccc34)nn2)C(=O)N1Cc5cn(CCN6C(=O)C(=O)c7ccccc67)nn5	8753	3
940815	actual	3	4.98262590393058	enhancer	molregno	940815	O=C1[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C([C@@H]34)c5ccc(OCc6ccccc6)cc5)[C@@H]2C(=O)N1c7ccc8OCOc8c7	4791	5
38939	predicted	3.01727246960381	5.28933625841227	enhancer	molregno	38939	O=C(CCc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N	371	4
913175	actual	3	5.72015930340596	enhancer	molregno	913175	CC(C)c1ccccc1NC(=O)COc2ccc3C(=O)C(=COc3c2)Oc4ccc5ccccc5c4	4955	8
1837234	predicted	3.02005602208156	5.08290796988366	enhancer	molregno	1837234	COc1cccc(NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)Nc4cccc(c4)C5=NCCN5)c1	1631	2
1948362	predicted	3	5.10500092997332	enhancer	molregno	1948362	Fc1cc(ccc1C(=O)NCCN2CCOCC2)c3cc(F)c4ncc(Cc5ccc6ncccc6c5)n4c3	10752	2
1994555	predicted	4.29254217474999	3.5385933321904	inhibitor	molregno	1994555	FC(F)(F)Oc1ccc(cc1C(=O)N2CCC(CC2)c3ccc(cc3)C#N)c4nc5cc(ncc5[nH]4)N6CCCC6	9089	2
2074425	predicted	4.44441171445753	3.49160451958448	inhibitor	molregno	2074425	OC(=O)CCN1CCC2(CC1)C(=O)Nc3cc(\C=C\4/c5ccccc5COc6cc(F)ccc46)ccc23	11454	11
2054091	predicted	3.03367464347437	5.05357362243986	enhancer	molregno	2054091	O=C(NCCCCNC(=O)c1cn(c2ccccc12)S(=O)(=O)c3ccccc3)c4ccc5ccccc5c4	11364	2
754813	actual	3	5.01737409606942	enhancer	molregno	754813	CN1N(C(=O)C(=C1C)NC(=O)CSc2nnc3c4ccccc4n(CCc5ccccc5)c3n2)c6ccccc6	5061	17
1414927	predicted	3	5.11990394908547	enhancer	molregno	1414927	OC(=O)C(F)(F)F.Fc1ccc(CN2CCC[C@]3(N[C@@H]([C@H]4[C@@H]3C(=O)N(Cc5ccccc5)C4=O)c6ccccc6)C2=O)cc1	8705	2
177541	predicted	4.40687298229013	2.97644741368065	inhibitor	molregno	177541	CC1(C)CCOc2cc3c(CCc4c(cn(Cc5cccnc5)c34)c6ccc(cc6)C(=O)O)cc12	892	2
873410	actual	3	5	enhancer	molregno	873410	CC1(OC(=O)C2CCCC2)C(=O)C=C3C=C(N(CCc4c[nH]c5ccccc45)C=C3C1=O)c6ccsc6	4731	16
626294	predicted	4.63625	2.77892408507587	inhibitor	molregno	626294	COc1ccc2NC(=O)\C(=C\c3cc(cc(\C=C/4\C(=O)Nc5ccc(OC)cc45)c3O)C(C)(C)C)\c2c1	3264	2
376845	predicted	3.06227416580044	5.29390343748919	enhancer	molregno	376845	O=C(N\N=C\c1ccnc2ccccc12)c3cc(c4ccccc4n3)C56CC7CC(CC(C7)C5)C6	2873	2
434283	predicted	4.44571519637942	3.51023421559361	inhibitor	molregno	434283	CC(C)Cn1c2ccc(cc2c3c4CNC(=O)c4c5c(CCc6nn(C)cc56)c13)C(=O)c7cc(C)cs7	2787	3
1998693	predicted	3.55913186180179	5.31312125782861	enhancer	molregno	1998693	OC(=O)c1ccc(cc1)N2CC3(CCN(Cc4cn(nc4c5ccccc5)c6ccccc6)CC3)OC2=O	10989	2
1420241	predicted	4.60019516381392	2.73261542545198	inhibitor	molregno	1420241	CC(C(=O)O)c1ccc(C(N2CC3CCC(C3)C2)c4ccc(F)cc4)c(c1)c5ccc(cc5)C(F)(F)F	8737	2
496934	predicted	3.12484941235771	5.24706980129714	enhancer	molregno	496934	Cc1c(CN2N=CC(=C(Cl)C2=O)N3CCNCC3)cccc1NC(=O)C(c4ccccc4)c5ccccc5	3660	2
80187	predicted	3.1661316232413	5.05897570965569	enhancer	molregno	80187	OC(=O)C[C@H](NC(=O)CN1C(=O)C(=NC(=C1C2CC2)Cl)NCc3ccc4CCCNc4n3)c5cnc6ccccc6c5	1920	4
1998794	predicted	3	5.68113539248834	enhancer	molregno	1998794	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)c(cc1C)c5ccc(nc5)C(F)(F)F	11003	2
1523476	predicted	3	5.61642486550512	enhancer	molregno	1523476	CC1(C)CC(=O)C2=C(C1)N(C3=C(C2c4cccc(O)c4)C(=O)CC(C)(C)C3)c5ccc(cc5)C(F)(F)F	5614	2
359367	predicted	3	5.19451952316812	enhancer	molregno	359367	CS(=O)(=O)C1CCN(Cc2cnc3c(CNC(=O)c4ccc(cc4)c5ccc(F)cc5)cccc3c2)CC1	2751	2
892241	predicted	3	5.96202982598969	enhancer	molregno	892241	COc1ccc(cc1C)c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc5ccccc5)c(F)c2	5579	7
151835	predicted	3	5.55199617857051	enhancer	molregno	151835	Fc1ccc(cc1)C(=O)C2CCN(CC3C[C@H]4[C@H](O3)c5ccccc5Cc6ccccc46)CC2	676	4
1945613	predicted	3	5.09767117895693	enhancer	molregno	1945613	NCCCC[C@@H]1N=C(c2ccc3ccccc3c2)c4[nH]c(cc4N(CCc5ccc(O)cc5)C1=O)C(=O)O	10746	2
1945612	predicted	3	5.09767117895693	enhancer	molregno	1945612	NCCCC[C@@H]1N=C(c2cccc3ccccc23)c4[nH]c(cc4N(CCc5ccc(O)cc5)C1=O)C(=O)O	10746	2
1844181	predicted	3.66525	5.09165063330239	enhancer	molregno	1844181	CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4ccc(OCc5ccccc5Cl)cc4)C(=O)CC(C)(C)C3	7075	3
1420238	predicted	4.59790728928589	2.73261542545198	inhibitor	molregno	1420238	CC(C(=O)O)c1ccc(C(N2CCC(C)(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	2
1420227	predicted	4.59790728928589	2.65511921587276	inhibitor	molregno	1420227	CC1CCN(CC1)C(c2ccc(F)cc2)c3ccc(cc3c4ccc(cc4)C(F)(F)F)C(C)(C)C(=O)O	7982	2
1420221	predicted	4.59790728928589	2.75797983564167	inhibitor	molregno	1420221	CCC(C(=O)O)c1ccc(C(N2CCC(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	2
167016	predicted	3	5.64289891414154	enhancer	molregno	167016	COc1cc(ccc1OCCCN2CCC(CC2)C(c3ccc(F)cc3F)c4ccc(F)cc4F)C(=O)C	1243	2
1998752	predicted	3.06166808333535	5.23952858190542	enhancer	molregno	1998752	CCOc1cc(CN2CCC3(C2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)cc(OCC)c1c5ccc(F)cc5	11003	2
1844179	predicted	3.72691808333535	5.130853495962	enhancer	molregno	1844179	CC1(C)CC(=O)C2=C(C1)OC3=C(C2c4ccc(OCc5cccc(F)c5)cc4)C(=O)CC(C)(C)C3	7075	3
739920	predicted	3.0853646631799	5.66241077262367	enhancer	molregno	739920	Cc1cc(C)c(CN2C(=O)N(CCCCC(=O)NCc3ccccc3Cl)C(=O)c4ccccc24)c(C)c1	6258	2
1179990	predicted	3	5.14307705989242	enhancer	molregno	1179990	C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccccc4)S(=O)(=O)c5ccc(F)cc5C1	1515	2
1149133	predicted	4.41500372777704	3.03452660597172	inhibitor	molregno	1149133	COc1c2C[C@H]3C[C@H]4[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]4(O)C(=C3C(=O)c2c(O)c5cc(CN6CC(F)C6)ccc15)O)O	47	10
609174	predicted	4.821	2.93362283039215	inhibitor	molregno	609174	Cc1ccc(\C=C\C(=O)N[C@]23CCC(=O)[C@@H]4Oc5c(O)ccc6C[C@H]2N(CC7CC7)CC[C@@]34c56)cc1	280	2
609173	predicted	4.821	2.93695422370588	inhibitor	molregno	609173	Cc1ccccc1\C=C\C(=O)N[C@]23CCC(=O)[C@@H]4Oc5c(O)ccc6C[C@H]2N(CC7CC7)CC[C@@]34c56	280	5
407778	predicted	3	5.09877348852445	enhancer	molregno	407778	COc1cc2CCN(Cc3ccc(OC)c4oc(cc34)c5cccc(c5)C(=O)NCCO)Cc2cc1OC	3077	4
955704	predicted	4.43453063169585	3.22485318641179	inhibitor	molregno	955704	CC(C)c1ccc(cc1)C(c2c(C)nn(c2N)c3ccccc3)c4c(C)nn(c4N)c5ccccc5	5027	11
63958	predicted	3.16816026640342	5.10585378676847	enhancer	molregno	63958	CCC(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O	991	2
354847	predicted	3.21495532420874	5.04421414007958	enhancer	molregno	354847	C=CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc3ccccc3)[C@H](OCc4ccccc4)C1=O	1564	4
1137329	predicted	3	4.99537643399852	enhancer	molregno	1137329	COc1ccc(cc1)[C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c4cccc(c4)C(F)(F)F	7436	2
1992364	predicted	3	5.33594245136375	enhancer	molregno	1992364	CCC(=O)N(C1CCN(CCC(C#N)(c2ccccc2)c3ccccc3)CC1)c4ccccc4	11266	3
2013396	predicted	4.36895532420874	3.06353666853033	inhibitor	molregno	2013396	C[C@H](NC(=O)c1cccc(NC(=O)C)c1)c2ccc(cc2)C3CN(C3)c4ccc(OCC5CC5)cc4	11062	2
1589754	predicted	3.04095585675239	5.08363414133937	enhancer	molregno	1589754	Cc1cc(CCC(=O)O)cnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5	9380	2
65238	predicted	3	6.05299430824238	enhancer	molregno	65238	COc1ccccc1CN(CC(Cc2c[nH]c3ccccc23)NC(=O)COc4ccccc4OC)C(=O)C	1078	2
1994542	predicted	4.32640970834686	2.99650474373439	inhibitor	molregno	1994542	CNC(=O)C1CCc2nc([nH]c2C1)c3cc(C(=O)N4CCC(CC4)c5ccc(cc5)C#N)c(C)cc3C	10956	2
79225	predicted	3.30256703030126	5.02942792204979	enhancer	molregno	79225	OC(=O)C[C@H](NC(=O)CN1C(=O)C(=CC=C1C2CC2)NCc3ccc4CCCNc4n3)c5ccc6CCOc6c5	1920	4
740961	predicted	4.49436738604677	2.11823118351737	inhibitor	molregno	740961	Cc1ccc(cc1)[C@@H]2CC=C([C@@H](N2S(=O)(=O)c3ccc(C)cc3)c4ccc(cc4)C(C)(C)C)C(=O)O	4654	21
794012	actual	3	5.45425837176016	enhancer	molregno	794012	Clc1ccc(CN2CCC(CC2)C(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5)cc1	5330	19
283884	predicted	3.1661316232413	5.21911945819096	enhancer	molregno	283884	COc1cccc(OC)c1c2ccc(C[C@H](NC(=O)C3(CCN(C)CC3)S(=O)(=O)c4ccccc4)C(=O)O)cc2	1756	4
284006	predicted	3.1661316232413	5.80234103445727	enhancer	molregno	284006	COc1cccc(OC)c1c2ccc(C[C@H](NC(=O)C3(CCCNC3)S(=O)(=O)Cc4ccccc4)C(=O)O)cc2	1756	4
294832	predicted	3	5.18148521801232	enhancer	molregno	294832	Cc1cccc(C)c1NC(=O)CN2CCN(CC(O)COc3ccc4oc(nc4c3)c5ccccc5)CC2	114	3
1145553	predicted	4.05252012361253	5.0777345394565	enhancer	molregno	1145553	CN1C(=O)C=C(N2CCN(CC\C=C/3\c4ccccc4CCc5ccc(CC(=O)O)cc35)CC2)N(C)C1=O	7477	2
1987504	predicted	3	4.99120635328014	enhancer	molregno	1987504	CN(C)C(=O)[C@@H]1CC[C@H](CN1CCc2ccccc2)NC(=O)c3ccc4[nH]nc(c5ccnc(C)c5)c4c3	11195	2
1823455	predicted	3.12879453701383	5.13042762506865	enhancer	molregno	1823455	COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]3C(=O)O[C@@H](C[C@]23C)c4ccoc4c5ccc(C)cc5	2527	2
1823454	predicted	3.12879453701383	5.13042762506865	enhancer	molregno	1823454	COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]3C(=O)O[C@@H](C[C@]23C)c4ccoc4c5cccc(C)c5	2527	2
1823453	predicted	3.12879453701383	5.13042762506865	enhancer	molregno	1823453	COC(=O)[C@@H]1C[C@H](OC(=O)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]3C(=O)O[C@@H](C[C@]23C)c4ccoc4c5ccccc5C	2527	2
73713	predicted	3.20225569768755	5.18747212453182	enhancer	molregno	73713	COc1cc2CC[C@H](OC(=O)C34CCC(C)(C(=O)O3)C4(C)C)C5=CC(=O)C(=CC=C5c2c(OC)c1OC)SC	359	16
290331	predicted	3.29836334451422	5.18747212453182	enhancer	molregno	290331	COc1cc2CC[C@@H](OC(=O)C34CCC(C)(C(=O)O3)C4(C)C)C5=CC(=O)C(=CC=C5c2c(OC)c1OC)SC	359	16
213477	predicted	3	5.31312030504112	enhancer	molregno	213477	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)c3oc4ccc(Cl)cc4n3	514	2
624049	predicted	3.02814550488324	5.08153886001707	enhancer	molregno	624049	CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CC[C@H](NC(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C3=O	4307	4
1417402	predicted	3	5.24918957110095	enhancer	molregno	1417402	OC(C(O)C(=O)O)C(=O)O.OC(C1CCN(CCCCNC(=O)\C=C\c2cccnc2)CC1)(c3ccccc3)c4ccccc4	1503	2
995818	actual	3	6.00479888288177	enhancer	molregno	995818	Cl.CCC(OCC(O)CN1CCN(CCN2C(=O)c3cccc4cccc(C2=O)c34)CC1)c5ccccc5	5083	18
2030430	predicted	3.18296894497848	5.79409624754662	enhancer	molregno	2030430	COc1cc(CN([C@@H](C)c2ccc3OCCc3c2)[C@@H]4C[C@@H](C4)C(=O)O)ccc1OCCN5C(=O)C=CN(C)C5=O	11172	2
2030429	predicted	3.18296894497848	5.79409624754662	enhancer	molregno	2030429	COc1cc(CN([C@H](C)c2ccc3OCCc3c2)[C@@H]4C[C@@H](C4)C(=O)O)ccc1OCCN5C(=O)C=CN(C)C5=O	11172	2
2030428	predicted	3.18296894497848	5.79409624754662	enhancer	molregno	2030428	COc1cc(CN(C(C)c2ccc3OCCc3c2)[C@@H]4C[C@@H](C4)C(=O)O)ccc1OCCN5C(=O)C=CN(C)C5=O	11172	2
2030427	predicted	3.18296894497848	5.79409624754662	enhancer	molregno	2030427	COc1cc(CN(C(C)c2ccc3OCCc3c2)[C@@H]4C[C@H](C4)C(=O)O)ccc1OCCN5C(=O)C=CN(C)C5=O	11172	2
1049807	predicted	3.21857561161476	5.05919390685444	enhancer	molregno	1049807	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CN3c4cccc5ccc(C[N+]67CC[N+](CC(=O)N)(CC6)CC7)c(c45)S3(=O)=O	412	6
1049806	predicted	3.21857561161476	5.05919390685444	enhancer	molregno	1049806	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)CN3c4cccc5cc(C[N+]67CC[N+](CC(=O)N)(CC6)CC7)cc(c45)S3(=O)=O	412	6
571480	predicted	4.31434928694873	2.95893307277878	inhibitor	molregno	571480	CCOC(=O)N1CCC(CC1)n2ncc3c(nc(nc23)c4ccc(NC(=O)Nc5ccncc5)cc4)N6CCOC[C@@H]6C	4026	3
571481	predicted	4.31434928694873	2.95893307277878	inhibitor	molregno	571481	CCOC(=O)N1CCC(CC1)n2ncc3c(nc(nc23)c4ccc(NC(=O)Nc5ccncc5)cc4)N6CCOC[C@H]6C	4026	3
910854	predicted	3.02371288710784	5.06263922382375	enhancer	molregno	910854	COC(=O)CCCC1=CC2=C(C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C(CO)CO)c4ccccc4	4731	8
24292	predicted	3	5.06527218587848	enhancer	molregno	24292	Clc1cc2nc(C3CCNCC3)n(CCCCCCn4c(nc5cc(Cl)c(Cl)cc45)C6CCNCC6)c2cc1Cl	2111	8
1585454	predicted	3	5.16223342894907	enhancer	molregno	1585454	CC(=O)N1N=C(CC1c2ccccc2)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]34C	9359	2
372369	predicted	4.35157464186084	3.28048628004218	inhibitor	molregno	372369	Cc1cccc(N2CCN(CC(O)COc3ccc(cc3)C(=O)CCc4ccccc4)CC2)c1C	2844	2
1591186	predicted	4.33601311585196	2.8293390587897	inhibitor	molregno	1591186	Cc1cccc(N2CCN(C[C@@H](O)COc3ccc(cc3)C(=O)CCc4ccccc4)CC2)c1C	2844	2
538870	predicted	3	5.21119368266747	enhancer	molregno	538870	COc1cccc(CNC(=O)c2cccc(n2)c3cccc(CN4CCC(CC4)N5CCCC5)c3)c1.OC(=O)C(F)(F)F	3909	3
533610	predicted	3	5.21119368266747	enhancer	molregno	533610	COc1cccc(CNC(=O)c2cccc(n2)c3ccc(CN4CCC(CC4)N5CCCC5)cc3)c1.OC(=O)C(F)(F)F	3909	3
154221	predicted	3.27723077257109	5.00880031288132	enhancer	molregno	154221	CCCCC[C@@]1(NCC(=O)N(Cc2ccc(OC)cc2)c3ccccc13)[C@H](Oc4nc(C)cc(C)n4)C(=O)O	1533	3
1354427	predicted	3.02300066962833	5.14609432177523	enhancer	molregno	1354427	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc2cncs2)C(=O)c3ccc4nc(oc4c3)C(C)C	8586	3
2030425	predicted	3.23623572171396	5.6941798954046	enhancer	molregno	2030425	CCC(N(C[C@@H]1[C@@H](C(=O)O)C1(C)C)Cc2ccc(OCCN3C(=O)CCC3=O)c(C)c2)c4ccc(Cl)cc4	11171	2
108816	predicted	3	5.93214731497585	enhancer	molregno	108816	CC(C)(F)CCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c2cnc3ccccc3n2)C(=O)N4CCCC4	33	2
549595	predicted	3.21741891450417	5.03539216538123	enhancer	molregno	549595	Cl.CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(NCC(=O)O)c2)N=C(C3CCCCC3)c4ccccc14	2923	3
181721	predicted	3.22842611609009	5.87914625413881	enhancer	molregno	181721	COc1cccc2C[C@H]3N(CC4CC4)CCC5(CC(=O)CC[C@@]35OCCCc6ccccc6)c12	1190	4
324228	predicted	3.22842611609009	5.87914625413881	enhancer	molregno	324228	COc1cccc2CC3N(CC4CC4)CCC5(CC(=O)CC[C@@]35OCCCc6ccccc6)c12	1190	4
181592	predicted	3.22842611609009	5.87914625413881	enhancer	molregno	181592	CO[C@@]12CCC(=O)CC13CCN(CC4CC4)[C@@H]2Cc5cccc(OCCCc6ccccc6)c35	1190	2
324513	predicted	3.22842611609009	5.87914625413881	enhancer	molregno	324513	CO[C@@]12CCC(=O)CC13CCN(CC4CC4)C2Cc5cccc(OCCCc6ccccc6)c35	1190	4
906341	predicted	3.07089310633405	5.11853317454491	enhancer	molregno	906341	CCCCCC1=CC(=O)Oc2c(C(CCN3CCCC3)c4ccc5OCOc5c4)c(OC)cc(OC)c12	5288	5
2030346	predicted	3.1661316232413	5.93920629870189	enhancer	molregno	2030346	CC(N(C[C@@H]1CC[C@H](CC1)C(=O)O)Cc2ccc(OCCN3C(=O)CN(C)C3=O)c(C)c2)c4ccc(Cl)cc4	11170	2
2030422	predicted	3.01683732173718	5.6941798954046	enhancer	molregno	2030422	CCC(N(C[C@@H]1[C@@H](C(=O)O)C1(C)C)Cc2ccc(OCCN3C(=O)CN(C)C3=O)c(C)c2)c4ccc(Cl)cc4	11171	2
2030423	predicted	3.1661316232413	5.09691821509545	enhancer	molregno	2030423	CCC(N(C[C@H]1[C@H](C(=O)O)C1(C)C)Cc2ccc(OCCN3C(=O)CN(C)C3=O)c(OC)c2)c4ccc(Cl)cc4	11171	2
1267845	predicted	3	5.11614961009819	enhancer	molregno	1267845	COc1ccc(cc1)N(Cc2cccnc2)C3CCN(CC3)[C@H](C)CCNC(=O)c4c(C)cc(Cl)nc4C	7985	7
1267843	predicted	3	5.28526705922721	enhancer	molregno	1267843	COc1ccc(cc1)N(Cc2cnccc2C)C3CCN(CC3)[C@H](C)CCNC(=O)c4cnc(Cl)cc4C	7985	2
1267842	predicted	3	5.71570264245253	enhancer	molregno	1267842	COc1ccc(cc1)N(Cc2cnccc2C)C3CCN(CC3)[C@H](C)CCNC(=O)c4c(C)ccnc4Cl	7985	7
623197	predicted	3.01407275244162	6.55926367359855	enhancer	molregno	623197	CCN(C(C)C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CC[C@H](NC(=O)c4cccc(c4)C(F)(F)F)C3=O	4307	3
1591210	predicted	4.33601311585196	3.74806648799247	inhibitor	molregno	1591210	Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3[C@@H](O)CCc4ccccc4)CC2)c1C	9387	2
1279581	predicted	3	5.25009777003861	enhancer	molregno	1279581	CC1CC(=O)N(C1=O)c2ccccc2C(=O)OCC3CCCN(CCCCCCc4ccccc4)C3	8038	3
183523	predicted	3.06674781130169	5.10708193021626	enhancer	molregno	183523	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O)c3cccc4occc34	261	3
295359	predicted	3.04225417295449	6.70925997751013	enhancer	molregno	295359	O[C@@H]([C@H](CN[C@@H]1[C@H](O)Cc2ccccc12)OCC=C)[C@@H](O)[C@@H](OCC=C)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34	402	5
8511	predicted	3.03367464347437	5.42178598315146	enhancer	molregno	8511	CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSc3ccccn3)NS(=O)(=O)C	267	2
362117	predicted	3.1661316232413	5.51047043748243	enhancer	molregno	362117	CCC[C@@H]1NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NCCOc3ccccc3\C=C\CNC1=O	365	2
503143	predicted	3.03892135362528	6.29351730691546	enhancer	drug	LAUREBIPHENYL	Cc1cc(O)c(cc1c2cc(c(O)cc2C)[C@]3(C)CC[C@@H]4C[C@]34C)[C@]5(C)CC[C@@H]6C[C@]56C	3711	6
544928	predicted	3	5.18804191406672	enhancer	molregno	544928	Cl.CC(C)c1cccc(C(C)C)c1NC(=O)OCC(Nc2ccc(CN(C)C)cc2)c3ccccc3	2139	2
1826122	predicted	3.15286387996372	5.24487464181921	enhancer	molregno	1826122	C\C(=C/C=C/C(=C/C(=O)OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])N2C=C(C)C(=O)NC2=O)/C)\C=C\C3=C(C)CCCC3(C)C	612	3
1323608	predicted	3.06712160159505	5.1951256256167	enhancer	molregno	1323608	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)N5CCCC5)[C@@H]1C\C(=C/c6ccc(cc6)[N+](=O)[O-])\[C@@H]2O	7246	2
183849	predicted	3.04689413662127	5.51535303482813	enhancer	molregno	183849	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCCc4c3	261	5
183794	predicted	3.03660889823032	5.51535303482813	enhancer	molregno	183794	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4CCOc4c3	261	5
185221	predicted	3.24850164425953	5.93920629870189	enhancer	molregno	185221	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCCOc4c3	261	3
5132	predicted	3.1282832883511	5.89605512960193	enhancer	molregno	5132	CCCCN(CCCC)C(=O)C(C)N1CC(C(C1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3	261	3
85602	predicted	3.0853646631799	4.99372142753502	enhancer	drug	PRISTIMERIN	COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C	1779	18
909947	predicted	3.05672869158126	5.11367221213209	enhancer	molregno	909947	COC(=O)[C@]1(C)CC[C@@]2(C)CC[C@@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@@]4(C)CC[C@@]3(C)C2C1)C	1779	13
393596	predicted	3	5.24717405900481	enhancer	molregno	393596	CCCCS(=O)(=O)C[C@@H](NC(=O)C1CC1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc3cccc(CC)c3	2981	3
1249882	predicted	3	5.18530675567921	enhancer	molregno	1249882	COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@]3(O)c4ccc(C)c(F)c4)cc(OCCOC)c1	7934	2
1170262	predicted	3	5.12786347187214	enhancer	molregno	1170262	CCc1cccc(c1)c2c(F)cccc2[C@](O)(CCCCOC)[C@H]3CN(CCO3)C(=O)[C@H]4C[C@@H](N)[C@@H](O)C4	7585	2
690659	predicted	3.9275	4.9893154821918	enhancer	molregno	690659	C(CN1CCCC1)NC2CC3(CC(C2C(C3)c4ccccc4)c5ccccc5)N6CCCC6	2788	3
543407	predicted	4.0174837453751	5.23353546923155	enhancer	molregno	543407	Cl.Cl.C[C@]12CCC(=O)C=C1CCC3C4CC[C@](O)(C(=O)CN5CCN(CC5)c6ccccn6)[C@@]4(C)C[C@@H](O)C23	417	2
1731685	predicted	3	5.19413479834176	enhancer	molregno	1731685	CCS(=O)(=O)C[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](NC(=O)c3cccc(c3)c4ccccc4)C2=O)N(C)C(C)C	4307	3
236921	predicted	3	5.34934881726672	enhancer	molregno	236921	CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c4ccccc24)n(n1)C5CCCCC5	279	2
1033821	actual	3	5.65854134728041	enhancer	molregno	1033821	CCCCCC1=CC(=O)Oc2c(C(CCN(CC)CC)c3ccc(OC)cc3)c(OC)cc(OC)c12	5288	14
350222	predicted	4.71275	3.81334737223964	inhibitor	molregno	350222	CCN(CC)CC(C)N1CCN(CC1)C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]3Cc4ccccc4CN3	429	2
44216	predicted	3.23427970307635	5.33082534046974	enhancer	molregno	44216	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CN(CC(=C)Cl)[C@@H]6CCC[C@H]6O5)[C@]13C(=O)O	268	6
2078661	predicted	3.14703274651525	5.52276581713083	enhancer	molregno	2078661	C[C@@H]1CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6[C@](C)(CO)C=C(C#N)[C@]6(C)[C@H]5C[C@@H](F)[C@]4(OC2=O)[C@@H]3[C@H]1C	147	2
183441	predicted	3.20973764816336	5.93920629870189	enhancer	molregno	183441	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c2ccc(OC)cc2)C(=O)O)c3ccc(OC)cc3OC	261	3
362108	predicted	3.03925270253627	5.33589692911419	enhancer	molregno	362108	CCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NCc3ccccc3CCCCNC1=O)C(C)C	2776	2
319429	predicted	3	5.35142483859952	enhancer	molregno	319429	CC(C)C[C@H](NC(=O)c1ccc2OCOc2c1)C(=O)N[C@H]3CCN(Cc4ccc(OCCCN(C)C)cc4)C3	2467	2
367856	predicted	3.06821770352998	5.01546470186651	enhancer	drug	CASEANIGRESCEN C	CCCC(=O)O[C@@H]1C[C@H]2[C@](C)(CCC(=C)C=C)[C@H](C)[C@@H](O)[C@H](OC(=O)C)[C@]23[C@H](OC(=O)C)O[C@H](OC(=O)C)C3=C1	458	2
69882	predicted	3.02339411922648	6.17991193266473	enhancer	molregno	69882	CO[C@H]1CN(CC=C(Cl)Cl)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C5(CC2C=C(C(C)C)C35C(=O)O)C=O)O[C@@H]1C	268	7
533505	predicted	3.15107526975295	5.30345100009338	enhancer	molregno	533505	CC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCCN(CC4CCCCC4)CC3)c2)cc1.OC(=O)C(F)(F)F	3898	3
531092	predicted	3.15107526975295	5.30345100009338	enhancer	molregno	531092	CC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCN(CC4CCCCC4)CC3)cc2)cc1.OC(=O)C(F)(F)F	3898	3
1284027	predicted	3.28697762954065	5.16824580135206	enhancer	molregno	1284027	COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC[C@H](NS(=O)(=O)C)[C@H]4C3	2445	3
1284026	predicted	3.28697762954065	5.16824580135206	enhancer	molregno	1284026	COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3C[C@H]4OC[C@@H](NS(=O)(=O)C)[C@H]4C3	2445	3
220385	predicted	3	5.09222760203165	enhancer	molregno	220385	CC(C)CNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(C)C	8	2
161538	predicted	3	5.09222760203165	enhancer	molregno	161538	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(=O)NC(C)C	8	2
111188	predicted	3	5.09222760203165	enhancer	molregno	111188	CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(=O)NC(C)C	8	2
161077	predicted	3	5.09222760203165	enhancer	molregno	161077	CCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2	8	2
112283	predicted	3	5.09222760203165	enhancer	molregno	112283	CCCNC(=O)N(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2	8	2
220604	predicted	3	5.09222760203165	enhancer	molregno	220604	CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(=O)NCC(C)C	8	2
246268	predicted	3.20256766309972	4.98000366148813	enhancer	molregno	246268	C[C@H](N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cccc(O)c2)N(C)C)C(=O)O	461	5
62050	predicted	3.49625	5.31189761441872	enhancer	molregno	62050	CCCCCCCC\C=C\CCCCCCCC(=O)Nc1ccccc1c2ccccc2	679	2
98226	predicted	3	5.24464751060573	enhancer	molregno	98226	CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)Nc1c(CC)cccc1CC	1747	2
1575055	predicted	3	5.23104159322089	enhancer	molregno	1575055	C(COc1ccc(CCc2ccc(OCCCN3CCCCC3)cc2)cc1)CN4CCCCC4	9298	2
485535	predicted	4.46612523609695	2.41826274160055	inhibitor	molregno	485535	C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@H](C[C@]34C)N5CCN(CC5)C(=O)c6ccccc6)[C@@H]1CC[C@@H]2O	3330	2
1610420	predicted	3.6845	5.64549576708126	enhancer	molregno	1610420	CC(O)(c1ccc(OCCN2CCCCCC2)cc1)c3ccc(OCCN4CCCCCC4)cc3	9442	6
446294	predicted	4.36802624319036	2.99145361671571	inhibitor	molregno	446294	CC(=C)[C@@H]1CC[C@@]2(CC[C@@]3([C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]12)C(=O)O)C(=O)O	326	2
446295	predicted	4.36802624319036	2.52911649855803	inhibitor	molregno	446295	CC(=C)[C@@H]1CC[C@@]2(CC[C@@]3([C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@@H](O)C[C@@]34C)[C@@H]12)C(=O)O)C(=O)O	326	2
469514	predicted	4.37262637711602	2.91304025653838	inhibitor	drug	DIOSPYRIC ACID A	C[C@]12CC[C@@H](O)[C@@](C)([C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@H]5[C@](C)(O)C(=C)CC[C@@]5(CC[C@@]34C)C(=O)O)C(=O)O	326	2
2013202	predicted	3.17011005053433	5.12758568646594	enhancer	molregno	2013202	C[C@H]1CCCN1C2CCN(CC2)c3ccc(N4CCC5(CCN(CC6CCCC6)CC5)C4=O)c(F)c3	9375	2
569351	predicted	3.06955815247151	5.52870990795306	enhancer	molregno	569351	CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1)C=O	494	2
3890	predicted	3.1811310272021	5.12399880079049	enhancer	molregno	3890	CC(NCCCc1ccccc1)C2CCC3C4CC=C5CC(O)CCC5(C)C4CCC23C	1673	2
1077606	predicted	4.30766808333535	2.62996570940967	inhibitor	molregno	1077606	CC1(C)NC(=O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O	1642	3
44692	predicted	3.21511247838608	5.33082534046974	enhancer	molregno	44692	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CN(CC=C(C)C)[C@H](C)CO5)[C@]13C(=O)O	268	3
182018	predicted	3.05135330680573	5.79617887543793	enhancer	molregno	182018	CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)\C=C/C)C(=O)O)c2cc(OC)c3OCOc3c2	261	5
2013159	predicted	3.17011005053433	5.12758568646594	enhancer	molregno	2013159	CC1CCCN1C2CCN(C2)c3ccc(N4CCC5(CCN(CC6CCCC6)CC5)C4=O)c(C)c3	9375	2
2013157	predicted	3.17011005053433	5.12758568646594	enhancer	molregno	2013157	C[C@H]1CCCN1[C@@H]2CCN(C2)c3ccc(N4CCC5(CCN(CC6CCCC6)CC5)C4=O)c(C)c3	9375	2
2013155	predicted	3.17011005053433	5.12758568646594	enhancer	molregno	2013155	C[C@@H]1CCCN1[C@H]2CCN(C2)c3ccc(N4CCC5(CCN(CC6CCCC6)CC5)C4=O)c(C)c3	9375	2
2013158	predicted	3.17011005053433	5.12758568646594	enhancer	molregno	2013158	C[C@H]1CCCN1[C@H]2CCN(C2)c3ccc(N4CCC5(CCN(CC6CCCC6)CC5)C4=O)c(C)c3	9375	2
2013156	predicted	3.17011005053433	5.12758568646594	enhancer	molregno	2013156	C[C@@H]1CCCN1[C@@H]2CCN(C2)c3ccc(N4CCC5(CCN(CC6CCCC6)CC5)C4=O)c(C)c3	9375	2
570509	predicted	3.31369520670013	5.06306715147674	enhancer	molregno	570509	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(n1)C2CCCCC2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3	4008	3
1148785	predicted	3	5.41309273258605	enhancer	drug	LAMESTICUMIN D	CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@H]1O	41	3
1148784	predicted	3.10941347959293	5.41309273258605	enhancer	drug	LAMESTICUMIN C	CC1=C(CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC1=O	41	6
1793339	predicted	4.32820473988075	2.88523652069134	inhibitor	molregno	1793339	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O	3329	4
446590	predicted	4.36074210876578	3.3555984749876	inhibitor	molregno	446590	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	2
446563	predicted	4.43353063169585	3.28729501156811	inhibitor	molregno	446563	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	2
506324	predicted	4.43353063169585	3.34678347402321	inhibitor	molregno	506324	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)C2=C1C)C(=O)O	326	2
502563	predicted	4.30766808333535	2.89046899116906	inhibitor	molregno	502563	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(=O)O	326	2
1325541	predicted	4.5259554643698	3.31045348686368	inhibitor	molregno	1325541	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4=C5C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@]5(C)CC[C@@]34C)[C@@H]2C1)C(=O)O	326	2
1949423	predicted	4.44743369300393	3.34142350993948	inhibitor	molregno	1949423	CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@@H](O)[C@]5(C)C(=O)O)CC3=CC(=O)[C@@H]12	326	4
1949419	predicted	4.42862815077426	3.74151750048883	inhibitor	molregno	1949419	C[C@@]12CC[C@@H]3[C@](C)(CC[C@H](O)[C@]3(C)C(=O)O)[C@H]1CC[C@H]4C(=CC(=O)[C@H]5[C@@](C)(CO)[C@H](O)CC[C@]45C)C2	326	4
1355355	predicted	3	5.32990331075136	enhancer	molregno	1355355	COC[C@@H]1CCCN1CCCCCCN2[C@@H]3CC[C@H]2C[C@H](C3)NC(=O)c4nn(C(C)C)c5ccccc45	656	2
1337720	predicted	3.00571968632008	4.98858753228095	enhancer	molregno	1337720	COc1cc(NC(C)CCCNC(=O)CC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O)c2nc(ccc2c1)C(C)(C)C	8497	3
443581	predicted	3.04176771353224	5.75692939180381	enhancer	drug	RESINONE	CC(=C)[C@@H]1CC[C@]2(C)[C@@H](O)C[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]12	326	4
260173	predicted	3.23695549708373	5.3309317790072	enhancer	molregno	260173	CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1=O	41	2
484510	predicted	3.07100511300481	6.01963265999807	enhancer	drug	SOYASAPOGENOL E	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1	41	2
462335	predicted	3.0853646631799	5.76171147262985	enhancer	drug	SODWANONE T	CC1=C(CCC2=C(C)CC[C@@H]3OC(C)(C)C(=O)CC[C@@]23C)[C@]4(C)CC[C@@H](O)C(C)(C)O[C@H]4CC1	3712	5
464873	predicted	4.65067174907502	2.78774824090653	inhibitor	molregno	464873	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	3
709891	predicted	4.43353063169585	2.82590228564437	inhibitor	molregno	709891	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	6
405800	predicted	4.43353063169585	2.84726868885712	inhibitor	drug	TOMENTIC ACID	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	14
405797	predicted	4.43353063169585	2.84363946242781	inhibitor	drug	EUSCAPHIC ACID	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	10
560253	predicted	4.70425	2.93309695071278	inhibitor	molregno	560253	C[C@@H]1CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C	326	6
710301	predicted	4.60082946939725	3.2831180645818	inhibitor	drug	ROTUNDIC ACID	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	11
469583	predicted	4.47571428571429	3.44714401334882	inhibitor	drug	ROTUNGENIC ACID	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	7
560265	predicted	4.70425	2.81193168084427	inhibitor	molregno	560265	CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1	326	6
1563718	predicted	4.79667483267395	3.07923696981255	inhibitor	molregno	1563718	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@@]34C)[C@@H]2C1)C(=O)O	326	2
506309	predicted	4.53967868255672	2.81193168084427	inhibitor	drug	ARJUNIC ACID	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O	326	2
1563740	predicted	4.79667483267395	4.51297909863461	inhibitor	molregno	1563740	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O	326	2
1563710	predicted	4.79667483267395	3.06620580742806	inhibitor	molregno	1563710	C[C@@]1(CO)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O	326	2
1794195	predicted	4.43353063169585	3.14439278173498	inhibitor	molregno	1794195	C[C@@]1(CO)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O	326	2
506290	predicted	4.42704286303547	2.5355278164324	inhibitor	molregno	506290	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]12)C(=O)O	3329	2
740109	predicted	4.43092821773709	2.66012675532158	inhibitor	molregno	740109	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]34C)[C@@H]2[C@H]1C)C(=O)O	326	3
450770	predicted	4.34772880770348	2.87382805619909	inhibitor	drug	MADECASSIC ACID	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2[C@H]1C)C(=O)O	326	6
22896	predicted	4.43322828469992	2.90698172523837	inhibitor	molregno	22896	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@@]34C)C2[C@H]1C)C(=O)O	326	3
801076	predicted	4.43322828469992	2.93181677485328	inhibitor	molregno	801076	CC1CC[C@]2(CCC3(C)C(=CCC4[C@]5(C)CC(O)C(O)[C@](C)(CO)C5C(O)C[C@]34C)C2C1C)C(=O)O	326	2
499686	predicted	4.40193540705996	2.99924128955926	inhibitor	molregno	499686	CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)C[C@](O)(C(=O)O)C(C)(C)[C@@H]5C(=O)C[C@@]34C	1516	2
577368	predicted	3.13280363130922	5.35282423061319	enhancer	molregno	577368	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)N	3329	7
548034	predicted	3.02180301246103	5.2638667429868	enhancer	molregno	548034	Cl.Cl.Cl.Cl.C(CCCCNCCCCNCc1ccccc1)CCCNCCCCNCc2ccccc2	338	2
1616051	predicted	3.18207424039506	6.09265405765226	enhancer	molregno	1616051	CC1=CC[C@H]2[C@@H]1CC=C(C)[C@@H](CC[C@@H]3[C@](C)(O)CC[C@@H]4OC(C)(C)[C@@H](O)CC[C@@]34C)C2(C)C	3707	3
1787592	predicted	3.30045771011438	5.04691500204586	enhancer	molregno	1787592	CC(C)CC(CN)NCC(Cc1ccccc1)N(C)CCCCCNCC(N)Cc2ccc(O)cc2	9963	3
560936	predicted	3.01058147922173	5.41845592815306	enhancer	molregno	560936	CCCCCC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O[C@@H]2O[C@@H](C)[C@@H](C[C@H]2OC(=O)CCCC)OC(=O)CCCC	381	6
422206	predicted	3.22690022705178	5.74185683588838	enhancer	molregno	422206	CCCCCCCCCCCCC\C=C/1\CCC[C@@H](NCCCC)[C@@H]1NCCCCCC	3167	4
348800	predicted	3.18541444898682	4.99939487376062	enhancer	molregno	348800	O=C(N(C(=O)c1ccc(cc1)C#N)c2cc(nn2c3ccccc3)c4ccccc4)c5ccc(cc5)C#N	2675	2
420875	predicted	3.12353229336438	4.99713636501257	enhancer	molregno	420875	O=C(N[C@H](c1c[nH]c2ccccc12)c3nnc(CCc4ccccc4)n3c5ccccc5)c6ccccn6	3157	2
470860	predicted	3	5.15010429629693	enhancer	molregno	470860	CN1C\C(=C/c2occc2)\C(=O)[C@]3(C1)[C@H]([C@@H](N[C@@]34C(=O)Nc5ccccc45)c6ccccc6)c7occc7	3433	2
450480	actual	3	5.57540779655652	enhancer	molregno	450480	[I-].CC[n+]1c(\C=C\N(C)c2ccccc2)n(c3ccccc3)c4ccc(cc14)c5nc6ccccc6s5	4638	32
450480	actual	3	5.57540779655652	enhancer	molregno	450480	[I-].CC[n+]1c(\C=C\N(C)c2ccccc2)n(c3ccccc3)c4ccc(cc14)c5nc6ccccc6s5	4638	32
1826190	predicted	3.1886882697309	5.05589050261571	enhancer	molregno	1826190	[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.Clc1ccc2c3NCc4ccc(CNc5cc[n+](CCCCC[n+](cc3)c2c1)c6cc(Cl)ccc56)cc4	9238	2
335975	predicted	4.308	2.17073089808037	inhibitor	molregno	335975	Cc1c(CCOc2ccc(cc2)C(=O)O)c3cc(N)ccc3n1C(c4ccccc4)c5ccccc5	2591	2
781460	predicted	3.00636001583168	5.05207360398801	enhancer	molregno	781460	COc1ccc(CCNC(=O)c2ccc3[S+]([O-])c4ccccc4C(=O)N(Cc5ccccc5)c3c2)cc1OC	4842	6
1565399	predicted	4.3313646631799	3.95648248856713	inhibitor	molregno	1565399	O.Oc1c2CNc3cc[n+](CCCCC[n+]4ccc(NCc1cc(I)c2)c5ccccc45)c6ccccc36.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F	9239	2
1604216	predicted	3.00673492869487	5.14087496081048	enhancer	molregno	1604216	Cl.Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)C(=O)CC[C@@]36OC(=O)c7ccc8ccccc8c7	280	4
96739	predicted	3.15800580367635	5.61235824675843	enhancer	molregno	96739	CC1CN(CCN1C(=O)N(c2ccccc2)c3ccccc3)C(=O)N(c4ccccc4)c5ccccc5	1015	2
363839	predicted	4.33956714551855	2.98389947520228	inhibitor	molregno	363839	CCCn1c2ccc(NC(=O)Nc3ccc(SC)cc3)cc2c4c5CNC(=O)c5c6c(CCc7nn(C)cc67)c14	2787	3
1515428	predicted	3.00561244057906	5.06462388587241	enhancer	molregno	1515428	COc1ccc(cc1)C(CC(=O)CC(c2ccc(OC)cc2)S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccccc4	9073	2
149362	predicted	3.27017417960159	5.04039444035149	enhancer	molregno	149362	OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](Cc3ccc(cc3)c4ccccc4)NCP(=O)(O)O	68	4
340118	predicted	3.023257888264	5.68826857948876	enhancer	molregno	340118	OCCCCn1c(CN2C(=O)N(Cc3ccc(cc3)C(=O)N(CC(=O)O)CC(=O)O)c4ccccc24)nc5ccccc15	2614	2
454053	predicted	3	5.24120408393393	enhancer	molregno	454053	O=C(CCCC(c1ccccc1)(c2ccccc2)c3ccccc3)NCCc4ccccc4	3738	3
132473	predicted	3.02300066962833	5.01237750618409	enhancer	molregno	132473	OC(=O)C1=CC(=O)c2ccc(OCCCN3CCC(CC3)OC(c4ccccc4)c5ccccc5)cc2O1	1918	2
517057	predicted	3.15419196133157	5.89774045081664	enhancer	molregno	517057	Cl.CN(C)C1CCN(C1)c2ccc(C(=O)N3CCC(F)(F)\C(=C/C(=O)NCc4ccccn4)\c5ccccc35)c(Cl)c2	3548	2
1998771	predicted	3.02314178637964	5.23952858190542	enhancer	molregno	1998771	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(C(=O)O)c(F)c4)cc(OCC)c1c5ccc(F)cc5	11003	2
1998774	predicted	3	5.23952858190542	enhancer	molregno	1998774	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4F)C(=O)O)cc(OCC)c1c5ccc(F)cc5	11003	2
2012866	predicted	4.33287815077425	2.93318266484299	inhibitor	molregno	2012866	CC(C)CC(=O)C1C(N(C(=O)C1=O)c2ccc(cc2)c3csc(C)c3)c4ccccc4C(=O)N5CCOCC5	11075	2
702021	predicted	4.56600428625407	3.13263920913063	inhibitor	molregno	702021	CC(C)[C@H](NC(=O)OCC1c2ccccc2c3ccccc13)C(=O)N[C@@H](CC(=O)O)\C=C\S(=O)(=O)c4ccccc4	4541	2
1516508	predicted	3.13693189630133	5.01666565958312	enhancer	molregno	1516508	Cc1cc(C)c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)C#N)c4nc5cc(ncc5[nH]4)N6CCCC6	9089	5
1994633	predicted	3	5.10211409961322	enhancer	molregno	1994633	Cc1cc(C)c(cc1C(=O)N2CCC(CC2)c3ccc(cc3)C#N)c4nc5ccnc(N6CCCC6)c5[nH]4	9089	2
139926	predicted	3	5.15530211006718	enhancer	molregno	139926	O[C@@H](CN1CCN(CC1)C(c2ccccc2)c3ccccc3)Cn4cnc(c5ccccc5)c6ncnc46	1093	3
481358	predicted	3.10319035363035	5.02952907127246	enhancer	molregno	481358	COC(=O)[C@@]1(O)C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](OC(=O)C(C)(O)CC(=O)O)[C@@H](C1)OC(=O)\C=C\c3ccc(O)c(O)c3	3709	3
1420224	predicted	4.44683201953294	3.14360172678762	inhibitor	molregno	1420224	CC(C)CC(C(=O)O)c1ccc(C(N2CCCCC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	2
1998767	predicted	3.06166808333535	5.23952858190542	enhancer	molregno	1998767	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4cccc(c4)C(=O)O)cc(OCC)c1c5ccc(F)cc5	11003	2
1998754	predicted	3	5.23952858190542	enhancer	molregno	1998754	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccc(cc4)C(=O)O)cc(OCC)c1c5ccc(F)cc5	11003	2
1998756	predicted	3.21939839997677	5.23952858190542	enhancer	molregno	1998756	CCOc1cc(CN2CCC3(CC2)CN(C(=O)O3)c4ccccc4C(=O)O)cc(OCC)c1c5ccc(F)cc5	11003	2
1625534	predicted	3.20111171031556	5.08870536498194	enhancer	molregno	1625534	COc1cc2C(NC(=O)CN3CCN(Cc4ccccc4)CC3)c5cnn(c6ccccc6)c5c2cc1OC	9519	2
319305	predicted	3.05690977545327	5.20972204572731	enhancer	molregno	319305	COC(=O)\C=C\c1cccc(c1)N(Cc2ccc(cc2)c3ccc(SC)cc3)C(=O)C4CCCCC4	2461	2
1523474	predicted	3.06996017414851	5.09304401377679	enhancer	molregno	1523474	CC(=O)c1ccc(cc1)N2C3=C(C(C4=C2CC(C)(C)CC4=O)c5cccc(O)c5)C(=O)CC(C)(C)C3	5614	2
792986	actual	3	8.99995656838041	enhancer	molregno	792986	CCCCC1=CC2=C(C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C4CCCC4)c5occc5	4735	5
1072736	predicted	3	5.16129162937222	enhancer	molregno	1072736	CN(Cc1ccccc1)C(=O)[C@]2(C[C@H]2CN3CCC(CC3)(NC(=O)N)c4ccccc4)c5ccc(Cl)c(Cl)c5	7186	2
65040	predicted	3	5.15408310861808	enhancer	molregno	65040	Fc1ccc2C(Cc3cccnc3)C(CCc2c1)NC(=O)[C@@H]4CC[C@@H](CNC(=O)c5ccccc5)CC4	476	2
5058	predicted	3.27723077257109	5.37106933616261	enhancer	molregno	5058	CCCCN(C(=O)CN1C[C@H]([C@@H]([C@H]1c2ccc(OC)cc2)C(=O)O)c3ccc4OCOc4c3)c5ccccc5	261	3
1068437	predicted	3.1661316232413	5.21638786698944	enhancer	molregno	1068437	Cl.COc1ccccc1N2CCN(CC(O)CN3C(=O)N(CC(=O)O)C(=O)C3(c4ccccc4)c5ccccc5)CC2	7139	2
1844177	predicted	3.72691808333535	4.98606234523953	enhancer	molregno	1844177	Cc1ccc(COc2ccc(cc2)C3C4=C(CC(C)(C)CC4=O)OC5=C3C(=O)CC(C)(C)C5)cc1	7075	3
1589649	predicted	3.04357322877336	5.06965940197141	enhancer	molregno	1589649	Cc1cc(CCCC(=O)O)cnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5	9380	2
151764	predicted	3.01870813526354	5.36520794929244	enhancer	molregno	151764	O=C(N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)c2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4	1258	2
696153	predicted	3.22821245607028	5.37998300549332	enhancer	molregno	696153	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccccc3O)S(=O)(=O)c4ccc5OCOc5c4	1515	2
460217	predicted	3.44802364814504	5.26194502309824	enhancer	molregno	460217	Cc1ccc(CNC2(CCC(C)(C)C)C(=O)C(=C(O)c3ccccc23)C4=NS(=O)(=O)c5cc(NS(=O)(=O)C)ccc5N4)cn1	3684	2
494352	predicted	3.01233361666707	5.20648968557161	enhancer	molregno	494352	O=C(OCC1c2ccccc2c3ccccc13)N4CCC5(CC4)COC6(OO5)C7CC8CC(CC6C8)C7	3378	2
532838	predicted	4.28150912698791	2.78427251466241	inhibitor	molregno	532838	CC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCCN(Cc4cccc(c4)C#N)CC3)c2)cc1.OC(=O)C(F)(F)F	3940	3
2009970	predicted	3.04268233158995	5.32281797376882	enhancer	molregno	2009970	O=C(N[C@@H]1CC[C@@H](CCN2CCC(CC2)c3coc4ccccc34)CC1)c5ccc(cc5)n6cccn6	11232	4
259953	predicted	3.1661316232413	5.81335363240001	enhancer	molregno	259953	CC(C)C[C@H](NCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(=O)O)c3ccc4OCOc4c3	2058	3
163758	predicted	3.25166258038063	5.11119946102939	enhancer	molregno	163758	COCCCN(CC(=O)N[C@@H](CC(=O)O)c1ccccc1)C(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2	1527	3
1149117	predicted	4.39893519343785	3.65178254542919	inhibitor	molregno	1149117	CN(C)C1CN(Cc2ccc3cc4C[C@H]5C[C@H]6[C@H](N(C)C)C(=C(C(=O)N)C(=O)[C@@]6(O)C(=C5C(=O)c4c(O)c3c2)O)O)C1	47	9
1149964	predicted	4.39893519343785	3.60727083646901	inhibitor	molregno	1149964	CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(N(C)C)c5ccc(CN6CCC6)cc5c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N	47	9
2091294	predicted	4.37184941235771	2.90050681579357	inhibitor	molregno	2091294	CCCCCN1CCN(CC1)c2ccc3nc([nH]c3c2)c4ccc5nc([nH]c5c4)c6ccc(OCC)cc6	11629	7
617355	predicted	3.09948500216801	5.465263549218	enhancer	molregno	617355	CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(ccc5[C@H]4CC[C@]23C)C(=O)Oc6ccccc6)OC1=O	4302	2
107847	predicted	4.69980927771128	3.26210435543165	inhibitor	molregno	107847	CCC(CC)C(O)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc2c(F)cc(cc2F)C(=O)O)c3ccccc3	1489	2
1591396	predicted	3.99159270725055	5.49738234395296	enhancer	molregno	1591396	[I-].COc1ccc2C[C@@H]3[C@]45C[C@@]6(C)C(=N[C@H]([C@@]6(OC)C=C4)[C@]5(CC[N+]3(C)C)c2c1OC)c7ccccc7	280	4
1789941	predicted	3	5.17832558329348	enhancer	molregno	1789941	O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)c4cc(c5ccccc5n4)C67CC8CC(CC(C8)C6)C7	9899	2
339009	predicted	3.02645369805433	7.50105862763592	enhancer	molregno	339009	C[C@@H]1CN([C@@H](c2cccc(O)c2)c3ccc4CN(CCC(=O)O)Cc4c3)[C@@H](C)CN1Cc5ccccc5	2613	3
2093909	predicted	4.37184941235771	3.24796922999745	inhibitor	molregno	2093909	CCOC(=O)CN1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c3cc(Cc4ccccc4)ccc13	11653	4
236824	predicted	3	5.7324577899236	enhancer	molregno	236824	CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c4ccccc24)n(Cc5ccccc5)n1	319	2
745930	actual	3	5.30756086282294	enhancer	molregno	745930	COC(=O)CCCC1=CC2=C(C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CCCCO)c4ccccc4	4731	11
2030329	predicted	3.1661316232413	5.09691821509545	enhancer	molregno	2030329	CC(N(C[C@@H]1CC[C@H](CC1)C(=O)O)Cc2ccc(OCCN3C(=O)CN(C)C3=O)c(Cl)c2)c4ccc5OCCc5c4	11170	2
2030344	predicted	3.1661316232413	5.09691821509545	enhancer	molregno	2030344	COc1cc(CN(C[C@@H]2CC[C@H](CC2)C(=O)O)[C@@H](C)c3ccc(Cl)cc3)ccc1OCCN4C(=O)C=CN(C)C4=O	11170	2
2030359	predicted	3.1661316232413	5.09691821509545	enhancer	molregno	2030359	COc1cc(CN(C[C@@H]2CC[C@H](CC2)C(=O)O)C3CCc4cc(Cl)ccc34)ccc1OCCN5C(=O)CN(C)C5=O	11170	2
9919	predicted	4.43326034711909	3.63006519961019	inhibitor	molregno	9919	CC(C)Sc1ccc(CC2CCN(CC2)C3CCN(CC3)C(=O)c4cccc5ccccc45)cc1	101	3
9976	predicted	4.50650896275688	3.61845202438155	inhibitor	molregno	9976	CC(C)Sc1ccc(CC2CCN(CC2)C3CCN(CC3)C(=O)c4ccc5ccccc5c4)cc1	101	2
2028674	predicted	3.04268233158995	5.22929685767531	enhancer	molregno	2028674	O=C(N[C@@H]1CC[C@@H](CCN2CCC(CC2)c3cccc4OCCc34)CC1)c5ccc(cc5)n6cccn6	11246	4
1269203	predicted	4.52557644160253	3.21693306510333	inhibitor	molregno	1269203	CC(C)CCC(N1CCC(CC1)C(F)(F)F)c2ccc(cc2c3ccc(cc3)C(F)(F)F)C(CC(C)C)C(=O)O	7981	2
374525	predicted	3.09908518593714	5.63155466118112	enhancer	molregno	374525	CN(CCCNC(=O)CCc1c[nH]c2ccccc12)CCCNc3c4CCCCc4nc5ccccc35	2856	3
1274595	predicted	3	5.18469053212583	enhancer	molregno	1274595	CCOC(=O)Nc1ccccc1[C@H](N2CCN(Cc3ccccn3)CC2)c4ccc(cc4)C(=O)N(CC)CC	8008	3
2030374	predicted	3.1661316232413	5.09691821509545	enhancer	molregno	2030374	CCC(N(C[C@@H]1CC[C@H](CC1)C(=O)O)Cc2ccc(OCCN3C(=O)CN(C)C3=O)c(OC)c2)c4ccc(Cl)cc4	11170	2
1267846	predicted	3	5.28526705922721	enhancer	molregno	1267846	COc1ccc(cc1)N(Cc2cnccc2C)C3CCN(CC3)[C@@H](C)CCNC(=O)c4c(C)cc(Cl)nc4C	7985	2
1267844	predicted	3	5.52918055638823	enhancer	molregno	1267844	COc1ccc(cc1)N(Cc2cnccc2C)C3CCN(CC3)[C@H](C)CCNC(=O)c4c(C)cc(Cl)nc4C	7985	8
623200	predicted	3.02814550488324	5.44630921867796	enhancer	molregno	623200	CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CC(C)(C)[C@H](NC(=O)c4cccc(c4)C(F)(F)F)C3=O	4307	2
623202	predicted	3	5.35497183641385	enhancer	molregno	623202	CC(C)N(C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CCCC[C@H](NC(=O)c4cccc(c4)C(F)(F)F)C3=O	4307	2
623198	predicted	3	5.55108843425851	enhancer	molregno	623198	CCCN(C(C)C)[C@@H]1CC[C@@H]([C@H](CS(=O)(=O)c2ccccc2)C1)N3CC[C@H](NC(=O)c4cccc(c4)C(F)(F)F)C3=O	4307	2
1267847	predicted	3	5.11614961009819	enhancer	molregno	1267847	COc1ccc(cc1)N(Cc2cnccc2C)C3CCN(CC3)[C@H](C)CCNC(=O)c4c(C)cc(F)nc4C	7985	7
1524224	predicted	3.0853646631799	5.02347266385206	enhancer	molregno	1524224	C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C#N	1042	2
2030390	predicted	3.03983799136551	5.36144699225013	enhancer	molregno	2030390	CC(N(C[C@@H]1CC[C@H](CC1)C(=O)O)Cc2ccc(OCCN3C(=O)CCC3=O)c(C)c2)c4ccc(C)cc4	11170	2
388811	predicted	3	6.19445156150567	enhancer	molregno	388811	O=C(NC1(CCCC1)C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN3CCOCC3)\C=C\c4ccccc4	2945	2
290636	predicted	3.08704297510188	6.19202902911518	enhancer	molregno	290636	CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O	255	3
2025085	predicted	3.41975	5.23190271274732	enhancer	molregno	2025085	CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]4CCCN4C(=O)C)[C@H]5Cc6ccc(O)c7O[C@@H]2[C@]3(CCN5CC8CC8)c67	280	2
93018	predicted	4.91920767768805	2.82646851515944	inhibitor	molregno	93018	CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCCc2ccccc2	255	2
5091	predicted	3.06674781130169	5.93920629870189	enhancer	molregno	5091	COc1ccc(cc1)[C@@H]2[C@H]([C@@H](CN2CC(=O)N(CCC(C)C)CCC(C)C)c3ccc4OCOc4c3)C(=O)O	261	3
1348369	predicted	3.04161536227298	4.99136657057923	enhancer	molregno	1348369	CNc1oc2cc(ccc2n1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCOC)[C@@H]45	2445	3
362180	predicted	3	5.09036405461931	enhancer	molregno	362180	CCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NCCc3ccccc3\C=C/CCNC1=O)C(C)C	2776	2
189234	predicted	3.12484941235771	4.98858753228095	enhancer	molregno	189234	CC(Cc1ccccc1)(NC(=O)[C@@H]2CCCN2C(=O)CCCc3ccc(O)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	461	2
46869	predicted	4.45641573910896	2.8292710028942	inhibitor	molregno	46869	CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c2cnccn2)C(C)C)C(C)C)OCc3ccccc3)C(=O)O	275	2
1844003	predicted	3.07220617752338	5.24096326066758	enhancer	molregno	1844003	CNC(=O)CO[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4)[C@H]12	2445	2
315049	predicted	3.40132224036454	5.13425445950364	enhancer	molregno	315049	CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCNS(=O)(=O)C)cc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)c4ccc5OCOc5c4	2445	2
1798599	predicted	3.04766790296247	5.22885944460741	enhancer	molregno	1798599	CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OCc3ccccc3	8	2
1595407	predicted	3.04766790296247	5.22885944460741	enhancer	molregno	1595407	CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OCc3ccccc3	8	2
556275	predicted	3.14482217740073	5.04516922780765	enhancer	molregno	556275	CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N)C(=O)NNC(=O)c1cc(c2ccccc2n1)C34CC5CC(CC(C5)C3)C4	3810	2
44170	predicted	3.23427970307635	5.33082534046974	enhancer	molregno	44170	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CN(CC(=C)Cl)C6(CCCC6)CO5)[C@]13C(=O)O	268	7
911439	predicted	3.65517860715016	5.19381613746124	enhancer	molregno	911439	CCCCCC1=CC(=O)Oc2c(C(CCN(CC)CC)c3ccc(cc3)N(C)C)c(OC)cc(OC)c12	5288	18
175701	predicted	3.17310978429427	5.16689987972977	enhancer	molregno	175701	CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCCC(C3)C(=O)O	49	4
642794	predicted	3.17310978429427	5.16689987972977	enhancer	molregno	642794	CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCC[C@@H](C3)C(=O)O	49	2
175728	predicted	3.17310978429427	5.16689987972977	enhancer	molregno	175728	CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCC(CC3)C(=O)O	49	4
108702	predicted	3	5.06260952173426	enhancer	molregno	108702	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(=O)CCC(=O)NC(C)(C)C	255	2
314958	predicted	3	5.07099938255283	enhancer	molregno	314958	CCC[C@H](C[C@H](O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)OCc2ccccc2)C(=O)NC(C(C)C)C(=O)N	255	2
503065	predicted	3.06344702602457	5.06263686941673	enhancer	drug	CASEARGREWIIN C	CC(C)CC(=O)O[C@@H]1C[C@H]2[C@](C)(C\C=C(\C)/C=C)[C@H](C)[C@@H](OC(=O)C)[C@H](O)[C@]23[C@H](OC(=O)C)O[C@H](OC(=O)C)C3=C1	458	5
219846	predicted	3	5.03771366188185	enhancer	molregno	219846	CC(C)CNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(C)(C)C	8	2
161351	predicted	3	5.03771366188185	enhancer	molregno	161351	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(=O)NC(C)(C)C	8	2
161353	predicted	3	5.00414397116624	enhancer	molregno	161353	CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(=O)NC(C)(C)C	8	2
111836	predicted	3	5.03771366188185	enhancer	molregno	111836	CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(=O)NC(C)(C)C	8	2
179669	predicted	3.13757294763343	5.14610586927615	enhancer	molregno	179669	COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)OC)C(C)C	8	2
44677	predicted	3.4077435355226	5.33082534046974	enhancer	molregno	44677	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(CO[C@H]5CN([C@H](C)CO5)C6CCCC=C6)[C@]13C(=O)O	268	3
568055	predicted	3.02645369805433	5.43652308022495	enhancer	molregno	568055	CC(C)N1C(=O)C(=Cc2ccccc12)C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4CCCCCCCN5CCOCC5	3871	3
122052	predicted	3	5.08296020988846	enhancer	molregno	122052	CON[C@@H](C(C)C)C(=O)NC(=O)N(CC(O)CN(Cc1ccccc1)C(=O)NC(=O)[C@@H](NOC)C(C)C)Cc2ccccc2	1187	2
121867	predicted	3	5.08296020988846	enhancer	molregno	121867	CON[C@H](C(C)C)C(=O)NC(=O)N(CC(O)CN(Cc1ccccc1)C(=O)NC(=O)[C@H](NOC)C(C)C)Cc2ccccc2	1187	2
483972	actual	3	5.06963592814139	enhancer	molregno	483972	CC(C)CCCC(C)CCCC(C)CCC\C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)\C	3242	11
441571	predicted	3	5.06963592814139	enhancer	chemblDrug	PHYTONADIONE	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(=C\CC1=C(C)C(=O)c2ccccc2C1=O)\C	3242	4
482721	predicted	3.06821770352998	5.1490992745001	enhancer	drug	CASEAMEMBRIN C	CCCC(=O)O[C@@H]1O[C@H](OC(=O)C)[C@]23[C@H](O)[C@H](O)[C@H](C)[C@](C)(CCC(=C)C=C)[C@H]2C[C@H](OC(=O)C(C)CC)C=C13	458	2
1797164	predicted	3.01322684902717	5.42362370197594	enhancer	molregno	1797164	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc3ccccc3)NC(=O)C	1589	2
521306	predicted	3.06714456433464	5.12325057176724	enhancer	molregno	521306	CC(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	3563	6
276523	predicted	3	5.25730025237726	enhancer	molregno	276523	CCCCCc1cc(OC(=O)C)c(C2C=C(C)CC[C@H]2C(=C)CN(C(C)C)C(C)C)c(OC(=O)C)c1	955	2
1153625	predicted	3.22397983481256	5.07942070363595	enhancer	molregno	1153625	[I-].[I-].CC[N+](C)(CC)CCCCOc1ccc2c3ccc(OCCCC[N+](C)(CC)CC)cc3C(=O)c2c1	5765	21
327696	predicted	3.14703274651525	5.03791284014258	enhancer	molregno	327696	COC(=O)[C@@]12CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C1=C(C(C)C)C(=O)C2	2535	5
300531	predicted	4.73792464347437	3.47534575200774	inhibitor	molregno	300531	CC(C)(O)[C@H]1CC[C@](C)(O1)C2C(O)C[C@@]3(C)C4CCC5C(C)(C)C(=C(C[C@@]56C[C@@]46CC[C@]23C)C=O)O	2346	5
613087	predicted	3.11410622803514	5.01494025324631	enhancer	molregno	613087	CCCCCCCCCCOc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CC5CCC5)c2c1	242	4
1384592	predicted	3.85461005053433	6.25443043615107	enhancer	molregno	1384592	CC(C)[C@@H]1CC[C@@H](CC1)N2CCC3(CC2)[C@@H]4CN(CCN5CCOCC5)C[C@@H]4CN3c6ccccc6	1924	5
148669	predicted	3.04994851734426	5.60860532959054	enhancer	molregno	148669	CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CCN(C[C@H]3C(=O)NC(C)(C)C)C4CCSC4	8	3
1610814	predicted	3.14703274651525	5.0418575691933	enhancer	molregno	1610814	COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C	2865	2
1793312	predicted	4.29989859298452	2.65959148597411	inhibitor	molregno	1793312	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@H](CO)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O	3329	2
1269343	predicted	3	5.17514915787569	enhancer	drug	KLYSIMPLEXIN SULFOXIDE B	CCCC(=O)O[C@H]1[C@H](C(C)C)[C@H]2[C@H]3O[C@H](C[C@@](C)(CCC[C@@]3(C)OC(=O)CCC)[S+](C)[O-])[C@H]2[C@](C)(O)[C@@H]1OC(=O)C	381	2
20580	predicted	3.06166808333535	4.99103908683341	enhancer	molregno	20580	C(N1CCCNCCNCCCNCC1)c2cc(CN3CCCNCCNCCCNCC3)c4ccccc4n2	187	3
398840	predicted	3.25692902166968	5.13909981093722	enhancer	molregno	398840	CCCCCCCCCCCCCCCCOCCCOC(=O)C1=C[C@H](NC(=N)N)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)CO	247	3
11378	predicted	3.12959400372596	5.3606728283169	enhancer	molregno	11378	N1C2NC3=N\C(=N/C4=N\C(=N/C5=N\C(=N/C1c6ccccc26)\c7ccccc57)\c8ccccc48)\c9ccccc39	482	2
11378	predicted	3.12959400372596	5.3606728283169	enhancer	molregno	11378	N1C2NC3=N\C(=N/C4=N\C(=N/C5=N\C(=N/C1c6ccccc26)\c7ccccc57)\c8ccccc48)\c9ccccc39	482	2
401518	predicted	4.51355920473959	3.53773716332872	inhibitor	molregno	401518	OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc5Cc6ccccc6c5c4)C(=O)Oc7ccccc17	221	2
368102	predicted	3.08655489214713	5.18035612669695	enhancer	molregno	368102	Clc1ccc(cc1)c2nn(cc2C(c3c[nH]c4ccc(Br)cc34)c5c[nH]c6ccc(Br)cc56)c7ccccc7	2814	3
368105	predicted	3.12117684900598	5.18035612669695	enhancer	molregno	368105	Brc1ccc(cc1)c2nn(cc2C(c3c[nH]c4ccc(Br)cc34)c5c[nH]c6ccc(Br)cc56)c7ccccc7	2814	5
796545	predicted	3.14703274651525	5.41562914414338	enhancer	molregno	796545	OP1(=O)Oc2c(c(cc3ccccc23)c4ccccc4)c5c(O1)c6ccccc6cc5c7ccccc7	5214	5
978181	predicted	3.14703274651525	5.42640504611693	enhancer	molregno	978181	OP1(=O)Oc2c(cc3ccccc3c2c4c(O1)c(cc5ccccc45)c6ccccc6)c7ccccc7	5214	5
368472	predicted	3.11318716665394	5.18035612669695	enhancer	molregno	368472	Brc1ccc2[nH]cc(C(c3cn(nc3c4ccccc4)c5ccccc5)c6c[nH]c7ccc(Br)cc67)c2c1	2814	5
705438	predicted	3	5.00830106901564	enhancer	molregno	705438	FC(F)(F)c1cc(ccc1N2CCNCC2)N3C(=O)C=Cc4cnc5ccc(cc5c34)c6cncc7ccccc67	4576	2
81336	predicted	3.07165177473625	5.00067071923351	enhancer	molregno	81336	[Cl-].C1C2c3ccccc3C(C4=[N+]2C=CC4c5cccc6ccccc56)C1(c7cocc7)c8cocc8	2073	8
367373	predicted	4.4285594734352	3.52025168273329	inhibitor	molregno	367373	COC(=O)c1ccccc1S(=O)(=O)NC(=O)c2c(c3ccc(OC)cc3)c4ccccc4n2Cc5cccc(c5)C(F)(F)F	2803	3
147136	predicted	4.73364639847805	3.50613312629582	inhibitor	molregno	147136	OC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)Nc2cccc3ccccc23)C(=O)COc4c(F)c(F)cc(F)c4F	369	3
1350753	predicted	4.42093369300393	3.28597822582018	inhibitor	drug	NEOBOUTOMANNIN	Cc1cc2C(=O)C=C3C(=C(C4=C5C(=CC(=O)c6cc(C)c(O)cc56)C(C)(C)C4=O)C(=O)C3(C)C)c2cc1O	8574	6
146324	predicted	4.64086575887305	3.48273481565449	inhibitor	molregno	146324	CC(C)[C@H](NC(=O)C(=O)Nc1cccc2cc3ccccc3cc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc4c(F)c(F)cc(F)c4F	369	5
147181	predicted	4.64086575887305	3.48273481565449	inhibitor	molregno	147181	CC(C)[C@H](NC(=O)C(=O)Nc1ccc2cc3ccccc3cc2c1)C(=O)N[C@@H](CC(=O)O)C(=O)COc4c(F)c(F)cc(F)c4F	369	5
1945953	predicted	4.3114054756533	3.12747491783249	inhibitor	molregno	1945953	COc1ccc(NC(=O)COc2ccc(\C=C\3/N=C(N(C3=O)c4ccc(OC)cc4)c5ccccc5)cc2)cc1	10743	4
420887	predicted	3	5.10263548095159	enhancer	molregno	420887	O=C(Cc1ccccn1)N[C@H](c2c[nH]c3ccccc23)c4nnc(CCc5ccccc5)n4c6ccccc6	3157	2
1618253	predicted	3.10679024722506	5.11525240268369	enhancer	molregno	1618253	Cc1cccc(CN2CCC3(CC2)C(=O)N(c4ccc(cc4)c5ccccc5)c6ccc(cc36)C(=O)O)n1	2557	2
1605748	predicted	3.1661316232413	5.93920629870189	enhancer	molregno	1605748	COc1ccc(cc1)N(Cc2ccc3OCOc3c2)C(=O)c4ccc(CN(CC(=O)O)Cc5ccccc5)cc4	9401	2
1362495	predicted	3.02257225766805	5.11347509239886	enhancer	drug	ZOSUQUIDAR TRIHYDROCHLORIDE	Cl.Cl.Cl.O[C@@H](COc1cccc2ncccc12)CN3CCN(CC3)[C@H]4c5ccccc5[C@H]6[C@@H](c7ccccc47)C6(F)F	740	6
131496	predicted	3.00632023214705	5.52186187521749	enhancer	molregno	131496	OC(COc1cccc2ncccc12)CN3CCN(CC3)C4c5ccccc5C6C(c7ccccc47)C6(F)F	740	2
517186	predicted	3	5.52186187521749	enhancer	drug	ZOSUQUIDAR	O[C@@H](COc1cccc2ncccc12)CN3CCN(CC3)[C@H]4c5ccccc5[C@H]6[C@@H](c7ccccc47)C6(F)F	740	2
126981	predicted	4.41088827192105	3.35959312496397	inhibitor	molregno	126981	CO[C@]1(NC(=O)Cc2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)NC(c4ccccc4)c5ccccc5)CSc6nnnn6C	1798	2
386570	predicted	3.10238824447325	5.23022005921422	enhancer	molregno	386570	COc1ccc(cc1)C(c2ccc(OCCN(C)C)cc2)c3cc4ccccc4c5ccccc35	2906	2
386569	predicted	3.10238824447325	5.23022005921422	enhancer	molregno	386569	COc1ccc(cc1)C(c2ccc(OCCN(C)C)cc2)c3c4ccccc4cc5ccccc35	2906	2
832040	actual	3	5.19426522798427	enhancer	molregno	832040	CC(C)OCCCN1C=C2C(=CC(=O)C(C)(OC(=O)CCc3ccccc3)C2=O)C=C1c4ccc(cc4)C#N	4735	8
1568104	predicted	3	5.02629608704369	enhancer	molregno	1568104	C\N=C\c1c(O)c(O)c(C(C)C)c2C(=O)C(=C(C(=O)c12)C3=C(C)C(=O)c4c(C(C)C)c(O)c(O)c(\C=N\C)c4C3=O)C	9245	3
1835709	predicted	3.00034361881096	5.04985863541015	enhancer	molregno	1835709	C[C@@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]5C[C@@]56C(=O)Nc7ccccc67)cc2)C[C@H](C)O1	10034	15
705682	predicted	3.06166808333535	5.33855666479937	enhancer	molregno	705682	Cl.CN1CCC2(CC1)COc3cc4CCN(C(=O)c5ccc(cc5C)c6ccc(cc6)c7noc(C)n7)c4cc23	3977	2
1420225	predicted	4.44683201953294	3.13009304014331	inhibitor	molregno	1420225	CC1CCN(CC1)C(c2ccc(F)cc2)c3ccc(cc3c4ccc(cc4)C(F)(F)F)C(CC5CC5)C(=O)O	7982	2
729361	actual	3	5.90799732148669	enhancer	molregno	729361	CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(CN4C(=S)Nc5ccc(cc5C4=O)N6CCOCC6)cc3	5491	6
131466	predicted	3	5.01237750618409	enhancer	molregno	131466	Cc1ccc(cc1)C(OC2CCN(CCCOc3ccc4C(=O)C=C(Oc4c3)C(=O)O)CC2)c5ccccc5	1918	2
201791	predicted	3	5.47317972838066	enhancer	molregno	201791	CN([C@H](Cc1ccccc1)C(=O)N)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)c4cccc(CN)c4	1409	2
1823066	predicted	4.3084148716604	2.84375869821146	inhibitor	molregno	1823066	C[C@H](N1C[C@@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)Oc3c(NS(=O)(=O)CCc4ccccc4)cccc3C1=O)C(=O)O	8730	2
107820	predicted	3.1223461130807	5.24541720409435	enhancer	molregno	107820	COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCCCC(=O)N4CC(C)c5c4cc(O)c6ccccc56	1804	5
728588	actual	3	5.50060235056919	enhancer	molregno	728588	Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)c3ccc(CN4C(=S)Nc5ccc(cc5C4=O)N6CCOCC6)cc3	5491	12
588529	predicted	3.66525	5.48002524788626	enhancer	molregno	588529	Cc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)N(Cc4ccc5OCOc5c4)C6=C2C(=O)CC(C)(C)C6	4128	2
828976	actual	3	5.06963592814139	enhancer	molregno	828976	COc1ccc(cc1)C(CCN2CCCCC2)c3c(OC)cc(OC)c4C(=CC(=O)Oc34)c5ccccc5	5288	17
782127	predicted	3.0671761125894	8.80984242845101	enhancer	molregno	782127	CCCCC1=CC2=C(C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1C4CCCCC4)c5occc5	4735	19
544606	predicted	3.15523740632402	5.30345580201329	enhancer	molregno	544606	Cl.COc1ccc(cc1)c2sc3c(OC)c(OC)c(OC)cc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4	2042	3
2038587	predicted	4.41719254314453	3.21100361577215	inhibitor	molregno	2038587	C[C@]12CCC3C(CNC4=CC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)NC(c5ccccc5)c6ccccc6	1403	3
438457	predicted	3	5.25009777003861	enhancer	molregno	438457	COc1ccc(cc1)C(c2ccc(OCC(O)CN3CCN(Cc4ccccc4)CC3)cc2)c5cccs5	3180	2
447611	predicted	3	5.16989645207835	enhancer	molregno	447611	CC(C)[C@H](N)C(=O)Nc1cc(Cc2ccc(O)cc2)cc(c1)C(=O)N3CCC[C@H]3C(=O)NCc4ccccc4C(=O)O	3608	3
603295	predicted	3	5.62363550748043	enhancer	molregno	603295	CN1CCCN(CC1)C(=S)[C@@H]2CCCN2C(=O)NCc3ccc(C(=O)N4Cc5cccn5Cc6ccccc46)c(Cl)c3	4224	4
107846	predicted	4.69980927771128	3.26210435543165	inhibitor	molregno	107846	O[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](CC(F)F)C(=O)NCCc3c(F)cc(cc3F)C(=O)O)c4ccccc4	1489	2
2030355	predicted	3.1661316232413	5.09691821509545	enhancer	molregno	2030355	COc1cc(CN(C[C@@H]2CC[C@H](CC2)C(=O)O)C3CCc4cc(Cl)ccc34)ccc1OCCN5C(=O)C=CN(C)C5=O	11170	2
1282151	predicted	3.74475	5.20223672619538	enhancer	molregno	1282151	Cl.OC(=O)\C=C\c1ccc(cc1)c2ccc(OC(=O)NCCN3CCOCC3)c(c2)C45CC6CC(CC(C6)C4)C5	8076	4
398845	predicted	3	5.05149583296787	enhancer	molregno	398845	C(COCCOCCNc1c2CCCCc2nc3ccccc13)Nc4c5CCCCc5nc6ccccc46	3058	3
1159110	predicted	3.01292172322026	5.38908753329936	enhancer	molregno	1159110	COCCCc1cc(CN(C2CC2)C(=O)[C@H]3CNCC[C@@H]3C4=CC(=O)N(C)C=C4)cc(c1)c5ccccc5	7530	4
1977298	predicted	3	5.23795637108917	enhancer	molregno	1977298	CC(C)c1cccc(NC(=O)c2cccc(c2)N3CCc4c(C3)cncc4C(=O)NCCCN5CCCC5)c1	11126	2
435689	predicted	3.04548109012383	5.18562841065005	enhancer	molregno	435689	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC(c4ccccc4)c5ccccc5)nc(nc23)C(=O)NCCN6CCCCC6	67	3
1746213	predicted	3	5.17701485397126	enhancer	molregno	1746213	COc1cc(cc(OC)c1OC)[C@@H]2[C@@H](C3CCCC3)[C@H]4[C@@H]2C5=C(CC4(C)C)c6ccccc6N(C)C5=O	9721	2
198431	predicted	3.0425082562296	5.00655200112933	enhancer	molregno	198431	CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N	1330	2
2009924	predicted	3.04268233158995	5.39023822288389	enhancer	molregno	2009924	O=C(N[C@@H]1CC[C@@H](CCN2CCC(CC2)c3coc4ccccc34)CC1)c5ccc(cc5)N6CCOCC6	11232	4
748818	predicted	3.00265523587234	5.17075643267584	enhancer	molregno	748818	CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@]2(O)[C@H]7CCCN7C1=O)C(C)C	754	21
778979	predicted	3	5.20031779635677	enhancer	molregno	778979	CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@H]7CCCN7C1=O)C(C)C	754	4
827165	actual	3	5.23113882538659	enhancer	drug	ERGOCRYPTINE	CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C	754	54
785480	actual	3	5.05217801166507	enhancer	molregno	785480	CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C7CCCN7C1=O)C(C)C	754	27
826783	actual	3	5.15806815492241	enhancer	molregno	826783	CCC(C(=O)NCCC[C@H]1CN2[C@H](CN=C2N1CCc3ccc(Cl)c(Cl)c3)C4CCCCC4)c5ccccc5	6325	21
328236	predicted	3	5.02253876356261	enhancer	molregno	328236	CCCCC1(CCCC)CS(=O)(=O)c2ccc(cc2[C@H]([C@H]1O)c3ccc(OCc4ccncc4)cc3)N(C)C	2539	2
646843	predicted	3	5.40890382045744	enhancer	molregno	646843	C[C@@H](NC(=O)C1=C(C)N(C(=C(C1C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CC3)C)S(=O)(=O)C)c4ccccc4	4413	2
470711	predicted	3	5.08893944276574	enhancer	molregno	470711	CC[C@H](C)[C@H](N)C(=O)NCCC(=O)Nc1ccc2C(=O)c3cc(NC(=O)CCNC(=O)[C@@H](N)[C@@H](C)CC)ccc3C(=O)c2c1	3496	3
470785	predicted	3	5.08893944276574	enhancer	molregno	470785	CC[C@H](C)[C@H](N)C(=O)NCCC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CCNC(=O)[C@@H](N)[C@@H](C)CC)cc3C(=O)c2c1	3496	3
314671	predicted	3	5.13425445950364	enhancer	molregno	314671	CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCNC(=O)C)cc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)c4ccc5OCOc5c4	2445	2
2080437	predicted	3	5.61025666208472	enhancer	molregno	2080437	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N	11523	3
2080436	predicted	3	5.61025666208472	enhancer	molregno	2080436	COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N	11523	3
603754	predicted	4.35470556180297	3.51605289705084	inhibitor	molregno	603754	CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)cc(n2)c4ccccc4	4206	2
1595405	predicted	3.05629100976647	5.03771366188185	enhancer	molregno	1595405	CC(C)(C)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OCc3ccccc3	8	2
2028694	predicted	3.17407593938128	5.11076709097435	enhancer	molregno	2028694	CC(C)(C)Oc1ccc(cc1)C(=O)N[C@@H]2CC[C@@H](CCN3CCC(CC3)c4cccc5OCCc45)CC2	11246	3
251943	predicted	3.23493539353423	6.09755827016482	enhancer	molregno	251943	CC(C)C(N(C)C(=O)[C@@H](C[C@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(C)C)C(=O)O)OCc2ccccc2)C(=O)O	275	2
251086	predicted	3.23493539353423	5.99844643334634	enhancer	molregno	251086	CC(C)C(N(C)C(=O)[C@@H](C[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N(C)C(C(C)C)C(=O)O)OCc2ccccc2)C(=O)O	275	2
1576138	predicted	4.33425	2.86025950137481	inhibitor	molregno	1576138	CN1CCN(CC1)C23CC(NCCC(=O)N4CCCC4)C(C(C2)c5ccccc5)C(C3)c6ccccc6	2587	4
1348368	predicted	3.01224532489977	5.01417598972208	enhancer	molregno	1348368	CNc1oc2cc(ccc2n1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCCOC)[C@@H]45	2445	4
546596	predicted	3.01058147922173	4.98755157173296	enhancer	molregno	546596	Cl.CCCN(CCC)CCC(=O)Nc1ccc(NC(=O)CCN(CCC)CCC)c2C(=O)c3ccccc3C(=O)c12	1708	5
105550	predicted	3.13112350620853	5.15192012229037	enhancer	molregno	105550	COc1ccccc1OCCN2CCN(CC2)C3=NN(CCCCN4CCN(CC4)c5ccccc5OC)C(=O)C=C3	2069	7
156774	predicted	3.02814550488324	5.04170607664536	enhancer	molregno	156774	CC(C)[C@H](NC(=O)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)C#N)NC(=O)[C@@H](NC(=O)C)C(C)C	8	2
603082	predicted	4.35470556180297	3.53015414854754	inhibitor	molregno	603082	CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(cc(n2)c3ccccc3)N4CC(CNC)C4	4206	2
179622	predicted	3.10900235044547	5.26870166562303	enhancer	molregno	179622	COC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc2ccc(cc2)C#N)NC(=O)[C@@H](NC(=O)OC)C(C)C	8	2
847558	predicted	3.0273063678135	5.03456884346724	enhancer	molregno	847558	CCCCCC1=CC(=O)Oc2c(C(CCN(CC)CC)c3cc(OC)c(OC)c(OC)c3)c(OC)cc(OC)c12	5288	13
125960	predicted	3.09204760727079	5.09520556837373	enhancer	molregno	125960	CC(=O)O[C@H]1C[C@H](OC(=O)C)[C@@]2(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C3=C(C)[C@H](C[C@@H]([C@@H](OC(=O)C)[C@@H]2[C@@H]1CO)C3(C)C)OC(=O)C	458	3
1421192	predicted	3.66525	5.26576981748567	enhancer	molregno	1421192	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)n6cnnc6	4166	2
1832109	predicted	3.0776624186642	5.48970811310373	enhancer	molregno	1832109	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C)[C@@](C)([C@@H]5CC[C@@]34C)C(=O)N)[C@@H]2[C@H]1C	4584	3
710450	predicted	3.07304107195479	5.2802271618571	enhancer	molregno	710450	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)N)C1(C)C	4584	4
69883	predicted	3.39778124670067	6.15853941376887	enhancer	molregno	69883	CO[C@H]1CN(CC=C(C)C)C[C@H](OCC23C[C@@H]4[C@H](C)CC[C@H]4C5(CC2C=C(C(C)C)C35C(=O)O)C=O)O[C@@H]1C	268	7
1573096	predicted	3.14014581811055	5.08985204352295	enhancer	molregno	1573096	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](C[C@@H]4CC3=O)NCCc5cnc[nH]5	9278	4
107808	predicted	3	5.17373046582436	enhancer	molregno	107808	CC(C)N(CCC(CC(=O)N(C1CCCCC1)C2CCCCC2)(C(=O)N(C)C)c3ccccc3)C(C)C	917	2
130715	predicted	3.03936959535593	4.98164207501773	enhancer	molregno	130715	C(CCNCCCCNC12CC3CC(CC(C3)C1)C2)CNCCCCNC45CC6CC(CC(C6)C4)C5	1865	2
559147	predicted	3	4.99767140324781	enhancer	molregno	559147	Clc1ccc(cc1)C2CC(=NN2C(=O)Cn3c4ccccc4c5nc6ccccc6nc35)c7oc8ccccc8c7	3890	8
564448	predicted	3	4.99767140324781	enhancer	molregno	564448	Clc1ccccc1C2CC(=NN2C(=O)Cn3c4ccccc4c5nc6ccccc6nc35)c7oc8ccccc8c7	3890	8
368104	predicted	3.18156800767839	5.37377114107074	enhancer	molregno	368104	COc1ccc(cc1)c2nn(cc2C(c3c[nH]c4ccc(Br)cc34)c5c[nH]c6ccc(Br)cc56)c7ccccc7	2814	4
1572945	predicted	3.17310978429427	5.19299522005756	enhancer	molregno	1572945	[Br-].CC(c1ccc2oc3ccccc3c2c1)n4c[n+](CC(=O)c5ccc6ccccc6c5)c7ccccc47	9281	6
753494	predicted	3.00255504962293	7.58990611154164	enhancer	molregno	753494	CCCCC1=CC2=C(C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc4ccccc4)c5occc5	4735	27
411152	predicted	3.20973764816336	4.99859058399276	enhancer	molregno	411152	CN1N(C(=O)C(=C1C)CN(CCc2ccc(Cl)cc2)C3CCN(CC3)C(=O)c4c(F)cccc4F)c5ccc(cc5)C(=O)O	3113	2
1562124	predicted	3	5.2172856948712	enhancer	molregno	1562124	C[C@@H]1CN(Cc2ccc(F)cc2)[C@H](Cc3ccccc3)CN1C(=O)C(c4ccccc4)c5ccccc5	9225	2
472674	predicted	3.05707460986681	5.11283459575612	enhancer	molregno	472674	Cc1cc(nn1c2ccccc2C(=O)N3CCc4ccccc4C3)C(=O)N(C5CCCCC5)c6ccccc6	3401	3
1845024	predicted	3	5.4692131726914	enhancer	molregno	1845024	Clc1ccc(\C=C\C(=O)c2ccc(OCc3cn(nn3)[C@@H]4C[C@@H]5[C@H]6CCCN7CCC[C@@H](CN5C(=O)C4)[C@@H]67)cc2)cc1Cl	10080	4
891879	actual	3	4.98262590393058	enhancer	molregno	891879	CCN(CC)CCCN1C=C2C(=CC(=O)C(C)(OC(=O)CCc3ccccc3)C2=O)C=C1c4ccc(cc4)C#N	4735	11
300774	predicted	3.02300066962833	5.02169196004486	enhancer	molregno	300774	CN(C1CCN(CCOc2ccc(Cl)cc2)C1)C(=O)N3CCC(C3)N(C)C(=O)c4ccc(cc4)c5ccc(cc5)C(F)(F)F	2351	2
630718	predicted	3.29265203295684	5.46796291938864	enhancer	molregno	630718	CC[n+]1ccc(cc1)c2cc[n+](Cc3cc(CO)cc(C[n+]4ccc(cc4)c5cc[n+](CC)cc5)c3)cc2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F	4387	4
189664	predicted	3.04167190315992	5.01244003651443	enhancer	molregno	189664	N[C@H]1CC(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O	1201	2
374255	predicted	3.03125392736994	5.01244003651443	enhancer	molregno	374255	N[C@@H]1CC(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O	1201	2
269432	predicted	3	5.36919766346153	enhancer	molregno	269432	OCCCNCCN(Cc1cccc(F)c1)Cc2cccc(CN(Cc3cccc(F)c3)Cc4cccc(F)c4)n2	1630	6
529392	predicted	3.1143479927463	5.27775332503268	enhancer	molregno	529392	CN(C)CCN(Cc1ccccc1c2ccc(CNCCc3ccccc3)cc2)C(=O)c4ccccc4.OC(=O)C(F)(F)F	2457	3
617084	predicted	4.33956714551855	2.40271663363881	inhibitor	drug	SCUTEHENANINE B	CC1=CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)c3ccccc3)[C@H](O)[C@]4(C)O[C@@]5(COC(=O)C5)C[C@H](OC(=O)c6cccnc6)[C@]24C	1742	3
315215	predicted	3.00460013392567	5.12094388728977	enhancer	molregno	315215	CN(C)CCN(Cc1ccc(cc1)c2ccc(CNCCc3ccccc3)cc2)C(=O)Nc4ccccc4.OC(=O)C(F)(F)F	2450	2
437289	predicted	3.04925463354566	5.13488482307954	enhancer	molregno	437289	CC(=O)N1CCc2c(C1)nc(C)n2[C@@H]3C[C@H]4CC[C@@H](C3)N4CCCN(C(=O)Nc5ccc(cc5)C(F)(F)F)c6ccccc6	3205	4
210440	predicted	3.01409556190522	5.01645500824383	enhancer	molregno	210440	CC1(C)SCC(N1C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](Cc4ccccc4)C(=O)N	778	5
765467	predicted	3.00960078901915	5.08649145428496	enhancer	molregno	765467	CCCCC1=CC2=C(C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCN(CC)CC)c4occc4	4735	12
1356814	predicted	3.34016465523666	5.0333184837601	enhancer	molregno	1356814	OC1=C(Oc2cc(OCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc(O)c2C1=O)c5ccc(O)c(O)c5	8595	5
359273	predicted	3	5.20168634404009	enhancer	molregno	359273	CC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N(C2CCN(CCc3ccccc3)CC2)c4ccccc4	2748	3
1622020	predicted	3.11258201953293	5.38333723356705	enhancer	molregno	1622020	C[C@@H]1C[C@H](OC(=O)\C=C\c2ccccc2)[C@@]34[C@H](OC(=O)C)O[C@H](OC(=O)C)C3=C[C@H](O)C[C@H]4[C@]1(C)CCC5=CCOOC5	458	4
91728	predicted	3.07688611746134	5.34504500163093	enhancer	molregno	91728	Cc1cccc(C)c1C(=O)N2CCC(C)(CC2)N3CCC(CC3)N(Cc4ccccc4)c5ccccc5	217	5
2030345	predicted	3.27436328094191	5.09691821509545	enhancer	molregno	2030345	COc1cc(CN(C[C@@H]2CC[C@H](CC2)C(=O)O)C(C)c3ccc4OCCc4c3)ccc1OCCN5C(=O)CCCC5=O	11170	2
66302	predicted	3.20973764816336	5.17589480500831	enhancer	molregno	66302	CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]3CCCN3C(=O)OCc4ccccc4)P(=O)(O)O	1484	2
1267851	predicted	3.01265627070933	5.17355722813329	enhancer	molregno	1267851	COCCOc1ccc(cc1)N(Cc2cnccc2C)C3CCN(CC3)[C@H](C)CCNC(=O)c4c(C)cc(Cl)nc4C	7985	7
534234	predicted	3	5.31852548829625	enhancer	molregno	534234	CN(C)CCN(Cc1ccccc1c2ccc(CNCCc3ccccc3)cc2)C(=O)NC4CCCCC4.OC(=O)C(F)(F)F	3919	3
2034320	predicted	3.08804575124454	5.08560208653071	enhancer	molregno	2034320	CCN([C@@H]1CC[C@H](CC1)N(C)C)c2cc(cc(C(=O)NCC3=C(C)C=C(C)NC3=O)c2C)c4ccc(cc4)S(=O)(=O)C	11184	2
219974	predicted	3	5.09543788153029	enhancer	molregno	219974	CC(C)CNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)C(C)(C)C	8	2
161352	predicted	3	5.09543788153029	enhancer	molregno	161352	CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)C(=O)NC(C)(C)C	8	2
111656	predicted	3	5.09543788153029	enhancer	molregno	111656	CC(C)CN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)C(=O)NC(C)(C)C	8	2
161518	predicted	3	5.09543788153029	enhancer	molregno	161518	CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2	8	2
112125	predicted	3	5.09543788153029	enhancer	molregno	112125	CCCCNC(=O)N(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2	8	2
220532	predicted	3	5.09543788153029	enhancer	molregno	220532	CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)C	8	2
227959	predicted	3.29754411953194	5.23411194351265	enhancer	molregno	227959	CCC(C)C(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H]4[C@@H](O)[C@]1(OC4(C)C)[C@@](C)(O)C[C@H](OC(=O)C)[C@@H]2OC(=O)C	743	3
314672	predicted	3	5.13425445950364	enhancer	molregno	314672	CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCNC(=O)C)cc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)c4ccc5OCOc5c4	2445	2
2028662	predicted	3.28632474686144	5.07571988338951	enhancer	molregno	2028662	O=C(N[C@@H]1CC[C@@H](CCN2CCC(CC2)c3cccc4OCCc34)CC1)c5ccc(cc5)N6CCCCC6	11246	4
206503	predicted	4.42978867192686	2.65415367709086	inhibitor	molregno	206503	CO[C@H]1C[C@H](C)CC2=C(N3CCC3)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1OC(=O)C)\C)\C)C2=O	1022	3
1843996	predicted	3.03702429641933	5.24227018115051	enhancer	molregno	1843996	CNc1oc2cc(ccc2n1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OC[C@H](OCC(=O)N(C)C)[C@@H]45	2445	2
603755	predicted	4.34703867192686	3.53737458080256	inhibitor	molregno	603755	CCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)cc(n2)c4ccccc4	4206	2
1840528	predicted	3.01770149361059	5.25677733476872	enhancer	molregno	1840528	CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)N6CCOCC6	10057	4
44451	predicted	3.21127903344802	5.01403861399382	enhancer	molregno	44451	COc1ccc(CN2C[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C6(CC3C=C(C(C)C)[C@@]46C(=O)O)C=O)OC[C@H]2C)cc1	268	5
380228	predicted	3.09830425581849	5.07328945224358	enhancer	molregno	380228	CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c3cccc(CN4CC[C@H](O)C4)c3)C(=O)Nc5ccc(F)c(Cl)c5)C(C)C	2900	2
703422	predicted	3	5.07328945224358	enhancer	molregno	703422	CC(C)N(CCN(C1CC[C@@]2(CC2C1)c3cccc(CN4CC[C@H](O)C4)c3)C(=O)Nc5ccc(F)c(Cl)c5)C(C)C	2900	2
595414	predicted	3	5.54652357846931	enhancer	molregno	595414	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)O)[C@@H]12)C(=O)n6ccnc6	4166	4
315046	predicted	3	5.13425445950364	enhancer	molregno	315046	CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCNC(=O)N(C)C)cc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)c4ccc5OCOc5c4	2445	2
1489519	predicted	3.13745671504309	5.05977241744865	enhancer	molregno	1489519	COCCCC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(COC(=O)C)[C@H](CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C)OC(=O)C	743	2
1103538	predicted	3.15107526975295	5.33386121029081	enhancer	molregno	1103538	COc1cc(\C=C\2/C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)N6CCCC6)cc(OC)c1OC	7246	4
1170498	predicted	3.00986689333366	5.47590881524262	enhancer	molregno	1170498	CN(C)CCC1CCN(CC1)c2cc(C(=O)NC[C@@H]3CC[C@@H](CNC(=O)OC4CCOCC4)CC3)c5ccccc5n2	7584	4
117957	predicted	3.09989703468852	5.20823549975646	enhancer	molregno	117957	CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CCN(Cc4cccnc4)C[C@H]3C(=O)NC(C)(C)C	8	2
1336090	predicted	3.26815333510675	5.05440170429407	enhancer	molregno	1336090	OC1CCC(CC1)N[C@@H](CC(=O)N2CCC(CC2)N3Cc4ccccc4NC3=O)C(=O)N5CCC(CC5)N6CCCCC6	8488	2
559102	predicted	3.07654464301344	5.05351132738276	enhancer	molregno	559102	CC(C)N1C(=O)C(=Cc2ccccc12)C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4CCCCCCCCN5CCN(CC5)S(=O)(=O)C	3871	2
205969	predicted	3.0678115834938	5.52989569200441	enhancer	molregno	205969	CCCOC[C@@H]1NC(=O)[C@@H](N)CCCCOc2ccc(C[C@H](NC1=O)[C@H](O)CN(CCC(C)C)S(=O)(=O)c3ccc(N)cc3)cc2	1493	3
1614374	predicted	3.1906366233754	5.28795178844224	enhancer	molregno	1614374	CC(C)c1nnc(C)n1C2CC3CCC(C2)N3CC[C@H](NC(=O)CCCCCCCCCCN=[N+]=[N-])c4ccccc4	7125	2
565661	predicted	3	5.1490992745001	enhancer	drug	SIMPLEXIN E	CCCC(=O)O[C@H]1[C@H](C(C)C)[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(=O)CCC)OC(=O)C=C)[C@H]2[C@](C)(O)[C@@H]1OC(=O)C	381	2
568056	predicted	3.08498766092466	5.40423011192672	enhancer	molregno	568056	CC(C)N1C(=O)C(=Cc2ccccc12)C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4CCCCCCCN(C)CCCN(C)S(=O)(=O)C	3871	3
676739	predicted	3.01542785758642	5.14720129864874	enhancer	molregno	676739	Cl.Cl.Cl.Cl.COc1ccccc1CNCCCCCCNCCCCCNCCCCCCN(N)Cc2ccccc2OC	1024	6
1724842	predicted	3.01143937264017	5.16941600969212	enhancer	molregno	1724842	CCCCCCCCCC[C@H](O)COCCOC[C@@H](O)Cc1cn(CCCCCCCCCC2=C[C@H](C)OC2=O)nn1	9581	11
1567985	predicted	3	5.35145442896632	enhancer	molregno	1567985	CCCCCCCCCN(CC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)[C@@H]2OC(C)(C)OCC2(C)C	9258	2
1565235	predicted	3.29795919665197	5.05589050261571	enhancer	molregno	1565235	O.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.Clc1cc(Cl)c2c3NCc4ccc(CNc5cc[n+](Cc6cccc(C[n+](cc3)c2c1)c6)c7cc(Cl)cc(Cl)c57)cc4	9237	2
1572964	predicted	3.13848782743542	5.19299522005756	enhancer	molregno	1572964	[Br-].O=C(C[n+]1cn(C(c2ccccc2)c3ccc4oc5ccccc5c4c3)c6ccccc16)c7ccccc7	9281	6
1572954	predicted	3.17310978429427	5.19299522005756	enhancer	molregno	1572954	[Br-].O=C(C[n+]1ccn(c1)C(c2ccccc2)c3ccc4oc5ccccc5c4c3)c6ccc7ccccc7c6	9281	6
1524991	predicted	3.14425815357856	5.19299522005756	enhancer	molregno	1524991	[Br-].O=C(C[n+]1cn(C(c2oc3ccccc3c2)c4ccccc4)c5ccccc15)c6ccc7ccccc7c6	9122	6
1573671	predicted	3.17310978429427	5.19299522005756	enhancer	molregno	1573671	[Br-].O=C(C[n+]1cn(Cc2c(oc3ccccc23)c4ccccc4)c5ccccc15)c6ccc7ccccc7c6	9282	6
1565255	predicted	3.1886882697309	5.05589050261571	enhancer	molregno	1565255	O.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.Clc1ccc2c(c1)c3NCc4ccc(CNc5cc[n+](Cc6cccc(C[n+]2cc3)c6)c7ccc(Cl)cc57)cc4	9237	2
1565233	predicted	3.1886882697309	5.05589050261571	enhancer	molregno	1565233	[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.Clc1ccc2c3NCc4ccc(CNc5cc[n+](Cc6cccc(C[n+](cc3)c2c1)c6)c7cc(Cl)ccc57)cc4	9237	2
1178072	predicted	3	5.08003107509774	enhancer	molregno	1178072	COc1ccc2c(c1)c(cn2Cc3ccc(Cl)cc3)c4nsc(n4)c5cn(Cc6ccc(Cl)cc6)c7ccc(OC)cc57	7660	5
466286	predicted	3.06449071885738	5.04746435631423	enhancer	molregno	466286	NC(=S)N\N=C\c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c4ccccc4)[C@H]2OC(=O)c5ccccc5)cc1	3354	2
578907	predicted	3.31124864086665	5.04746435631423	enhancer	molregno	578907	NC(=S)N\N=C/c1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c4ccccc4)[C@H]2OC(=O)c5ccccc5)cc1	3354	2
1275505	predicted	3	5.06716256721969	enhancer	molregno	1275505	O=C(N(Cc1ccccc1c2cccnc2)c3ccc(cc3)N4CCNCC4)c5oc(cc5)c6ccc(cc6)C#N	8016	3
1275377	predicted	3	5.13216481958005	enhancer	molregno	1275377	O=C(N(Cc1ccc(cc1)c2ccncc2)c3ccc(cc3)N4CCNCC4)c5oc(cc5)c6ccc(cc6)C#N	8016	2
1275378	predicted	3	5.13216481958005	enhancer	molregno	1275378	O=C(N(Cc1cccc(c1)c2ccncc2)c3ccc(cc3)N4CCNCC4)c5oc(cc5)c6ccc(cc6)C#N	8016	2
1275379	predicted	3	5.06716256721969	enhancer	molregno	1275379	O=C(N(Cc1ccccc1c2ccncc2)c3ccc(cc3)N4CCNCC4)c5oc(cc5)c6ccc(cc6)C#N	8016	3
1275506	predicted	3	5.06716256721969	enhancer	molregno	1275506	O=C(N(Cc1ccccc1c2ccccn2)c3ccc(cc3)N4CCNCC4)c5oc(cc5)c6ccc(cc6)C#N	8016	3
1565252	predicted	4.80668976494308	3.62545044526357	inhibitor	molregno	1565252	O.Nc1ccc2c(c1)c3NCc4ccc(CNc5cc[n+](Cc6cccc(C[n+]2cc3)c6)c7ccc(N)cc57)cc4.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F	9237	2
1977890	predicted	3	5.90432887700975	enhancer	molregno	1977890	Fc1cc(F)cc(c1)[C@@H]2CCNC3(CCCC3)C(=O)N2Cc4ccc5nc6C[C@]7(Cc6cc5c4)C(=O)Nc8ncccc78	11016	2
1977889	predicted	3	5.70688006912291	enhancer	molregno	1977889	Fc1cc(F)cc(c1)[C@@H]2CCNC3(CCCC3)C(=O)N2Cc4cnc5cc6C[C@]7(Cc6cc5c4)C(=O)Nc8ncccc78	11016	2
146326	predicted	4.67814939718868	3.98239142993552	inhibitor	molregno	146326	CC(C)[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)COc3ccc(cc3)c4ccccc4	369	3
861666	predicted	3.02096828524703	5.28420416576601	enhancer	molregno	861666	CCCCC1=CC2=C(C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1Cc4ccc(OC)cc4)c5occc5	4735	12
434628	predicted	4.39168126488586	3.11378345495758	inhibitor	molregno	434628	CCOc1c2CN(C(=O)c2c(OCC)c3cccnc13)c4ccc(CS(=O)(=O)NC(=O)Cc5c(OC)cccc5C(=O)C)cc4C	3229	2
531545	predicted	3.17793180869844	5.01402905119442	enhancer	molregno	531545	CS(=O)(=O)O.C#CCOc1ccc2ccccc2c1CNCCCCCCNCc3c(OCC#C)ccc4ccccc34	3956	3
469491	predicted	3.02300066962833	5.62260269288247	enhancer	molregno	469491	Clc1ccc(cc1Cl)C2(CCCN3CCC4(CC3)N(CNC4=O)c5ccccc5)CCC(=O)N(Cc6ccccc6)C2	1967	2
469490	predicted	3.04360602492205	5.62260269288247	enhancer	molregno	469490	Clc1ccc(cc1Cl)C2(CCCN3CCC4(CC3)N(CNC4=O)c5ccccc5)CCCN(C2)C(=O)c6ccccc6	1967	2
153602	predicted	3	5.33197716523215	enhancer	molregno	153602	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)S(=O)(=O)N4ONc5ccccc45	1515	2
867984	actual	3	5.03476210625921	enhancer	molregno	867984	COc1cc(cc(OC)c1OC)C(CCN2CCN(CC2)c3ccccc3)c4c(OC)cc(OC)c5C(=CC(=O)Oc45)C	5288	14
457130	predicted	4.36232917619201	3.76189573842745	inhibitor	molregno	457130	COc1ccccc1Cc2nc3ccc(cc3[nH]2)c4nn([C@@H]5CC[C@H](CC5)N6CCN(CC7CC7)CC6)c8ncnc(N)c48	3411	6
184883	predicted	3.11556781514687	5.98554982159757	enhancer	molregno	184883	CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)c2ccccc2)C(=O)O)C(=O)Nc3ccccc3	172	4
161241	predicted	3.08615814915805	5.35734157542185	enhancer	molregno	161241	CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)Cc3ccccc3	8	2
112127	predicted	3.08615814915805	5.35734157542185	enhancer	molregno	112127	CC(C)(C)NC(=O)N(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)Cc3ccccc3	8	2
220950	predicted	3.08615814915805	5.35734157542185	enhancer	molregno	220950	CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)OCc2ccccc2)C(=O)NCc3ccccc3	8	2
727484	predicted	3.01170093753544	5.56140882088689	enhancer	molregno	727484	CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C(=C2C=C1CCCC(=O)OC)c4ccccc4	4731	15
199247	predicted	3.08983030060879	5.62481185659058	enhancer	molregno	199247	CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N	1330	3
198416	predicted	3.08983030060879	5.62481185659058	enhancer	molregno	198416	CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N	1330	3
70973	predicted	3.21275611726627	5.64389817590088	enhancer	molregno	70973	CO[C@H]1CN(Cc2ccc(Cl)cc2)C[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C6(CC3C=C(C(C)C)C46C(=O)O)C=O)O[C@@H]1C	268	7
15837	predicted	3.2522970867426	5.31625603224769	enhancer	molregno	15837	C[C@]12CC=C3C(CCC4=CC(=O)CC[C@]34C)C1CC[C@]2(O)C(=O)CN5CCN(CC5)c6cccc(n6)N7CCCC7.OC(=O)\C=C\C(=O)O	417	2
1830915	predicted	3.01683732173718	5.55333183113654	enhancer	molregno	1830915	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c2cccc(O)c2C)S(=O)(=O)c3ccc(CO)cc3	10025	2
1832304	predicted	3.01683732173718	5.55333183113654	enhancer	molregno	1832304	CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CN(CC(=O)N(C)C)c2cccc(O)c2C)S(=O)(=O)c3ccc(CO)cc3	10025	2
219918	predicted	3.22845224364638	5.35734157542185	enhancer	molregno	219918	CC(C)CCNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)C(C)(C)C	8	2
112033	predicted	3.22845224364638	5.35734157542185	enhancer	molregno	112033	CC(C)CCN(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)C(=O)NC(C)(C)C	8	2
603756	predicted	4.34703867192686	4.05767324970598	inhibitor	molregno	603756	CCCCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC3CCNCC3)cc(n2)c4ccccc4	4206	2
69518	predicted	3.2013167446261	5.08233872050904	enhancer	molregno	69518	CO[C@H]1CN(Cc2ccccc2)C[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C6(CC3C=C(C(C)C)C46C(=O)O)C=O)O[C@@H]1C	268	7
930184	actual	3	5.19426522798427	enhancer	molregno	930184	CCCCCC1=CC(=O)Oc2c(C(CCN3CCCC(C)C3)c4cc(OC)c(OC)c(OC)c4)c(OC)cc(OC)c12	5288	19
415372	predicted	3.05189513816703	5.03913882407453	enhancer	molregno	415372	CC(C)N1C[C@@H]([C@H](C1)c2ccc(Cl)cc2)C(=O)N3CCN(CC3)C4(CNCc5ccc(NC(=O)C)cc5)CCCCC4	2730	2
315047	predicted	3	5.13425445950364	enhancer	molregno	315047	CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCCCNC(=O)N(C)C)cc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)S(=O)(=O)c4ccc5OCOc5c4	2445	2
912632	actual	3	5.47712125471966	enhancer	molregno	912632	Cc1cc(cc(C)c1NC(=O)CN2CCOCC2)C3(CCCCC3)c4cc(C)c(NC(=O)CN5CCOCC5)c(C)c4	6215	2
1063309	predicted	3.14745638372774	5.08090941746666	enhancer	drug	ARGUTIN E	CCCCC\C=C\C=C/C(=O)O[C@@H]1C[C@H]2[C@](C)(C\C=C(/C)\C=C)[C@H](C)[C@@H](O)C[C@]23[C@H](OC(=O)C)O[C@H](OC(=O)C)C3=C1	458	2
1063305	predicted	3.01058147922173	5.05654614245244	enhancer	drug	ARGUTIN A	CCCCC\C=C\C=C/C(=O)O[C@@H]1C[C@H]2[C@](C)(C\C=C(/C)\C=C)[C@H](C)C[C@@H](O)[C@]23[C@H](OC(=O)C)O[C@H](OC(=O)C)C3=C1	458	2
1063306	predicted	3.01058147922173	5.05654614245244	enhancer	drug	ARGUTIN B	CCCCC\C=C\C=C\C(=O)O[C@@H]1C[C@@H](C)[C@@](C)(C\C=C(/C)\C=C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC(=O)C)O[C@@H](OC(=O)C)[C@@]123	458	2
1063307	predicted	3	5.17656565440866	enhancer	drug	ARGUTIN C	CCCCC\C=C\C=C/C(=O)O[C@@H]1C[C@H]2[C@](C)(C\C=C(/C)\C=C)[C@H](C)[C@@H](O)[C@@H](O)[C@]23[C@H](OC(=O)C)O[C@H](OC(=O)C)C3=C1	458	2
1145464	predicted	3	5.17656565440866	enhancer	drug	CASEARUPESTRIN A	CCCCC\C=C\C=C/C(=O)O[C@H]1[C@H](O)[C@@H](C)[C@@](C)(CCC(=C)C=C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC(=O)C)O[C@H](OC(=O)C)[C@@]123	458	5
1063308	predicted	3	5.46369258876456	enhancer	drug	ARGUTIN D	CCCCC\C=C\C=C\C(=O)O[C@@H]1[C@H](O)[C@@H](C)[C@@](C)(C\C=C(/C)\C=C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC(=O)C)O[C@@H](OC(=O)C)[C@@]123	458	2
80563	predicted	3	5.02787020945188	enhancer	molregno	80563	CCOC(=O)C.CCOC(=O)N1CCN(CCCCCC(=O)NC(CNC(=O)Nc2c(cccc2C(C)C)C(C)C)c3ccccc3)CC1	2178	2
566197	predicted	3.12241460796643	5.15637194715168	enhancer	molregno	566197	CCOC(=O)N1CCN(CCCCCCCN2[C@@H]3CC[C@H]2C[C@H](C3)NC(=O)C4=Cc5ccccc5N(C(C)C)C4=O)CC1	3871	3
118100	predicted	3.04994851734426	5.13718266356462	enhancer	molregno	118100	CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CCN(Cc4ccc(C)nc4)C[C@H]3C(=O)NC(C)(C)C	8	3
69909	predicted	3.21275611726627	6.15853941376887	enhancer	molregno	69909	CO[C@H]1CN(CC2=CCCCC2)C[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C6(CC3C=C(C(C)C)C46C(=O)O)C=O)O[C@@H]1C	268	7
198865	predicted	4.35880069357654	4.21213118947956	inhibitor	molregno	198865	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)Cc1ccccc1)C(C)C)C(C)C)C(=O)O	255	4
198441	predicted	4.35880069357654	4.21213118947956	inhibitor	molregno	198441	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)Cc1ccccc1)C(C)C)C(C)C)C(=O)O	255	4
148450	predicted	3	5.19194616874964	enhancer	molregno	148450	CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)N(C)CCN(C)C)C(=O)N(c2ccccc2)c3ccccc3	972	2
484065	predicted	4.34525580367635	2.84195840886544	inhibitor	molregno	484065	[K+].[K+].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CCC3=C2CC[C@@]4(C)[C@@H]5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)[O-])OC(=O)CCC(=O)[O-]	147	2
442541	predicted	4.34525580367635	3.33986914201623	inhibitor	molregno	442541	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O	147	4
453797	predicted	4.35718014225803	3.3369229246603	inhibitor	drug	OLEANOLIC ACID 3-O-SUCCINATE	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O	147	10
349649	predicted	4.36705881613738	3.37816996764321	inhibitor	molregno	349649	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)C5CC[C@@]34C)[C@@H]2C1)C(=O)O	147	2
563368	predicted	3.08569257232527	5.08357508839446	enhancer	drug	TAUTOMYCETIN	CC\C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](C)C1=C(C)C(=O)OC1=O)\C=C	3821	2
1945544	predicted	3	5.12128360075438	enhancer	molregno	1945544	CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(C)C)[C@@H](C)O	255	2
314872	predicted	4.34473339015527	3.39970079986716	inhibitor	molregno	314872	CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(=O)NS(=O)(=O)C	2098	2
78625	predicted	3.01143937264017	5.10256666254985	enhancer	drug	6-DEMETHYL-6-N-NONADECYLMITOMYCIN A	CCCCCCCCCCCCCCCCCCCC1=C(OC)C(=O)C2=C(N3C[C@@H]4N[C@@H]4[C@]3(OC)[C@@H]2COC(=O)N)C1=O	587	2
567465	predicted	3	5.1490992745001	enhancer	drug	SIMPLEXIN D	CCCC(=O)O[C@H]1[C@H](C(C)C)[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(=O)CCC)OC(=O)CCC)[C@H]2[C@](C)(O)[C@@H]1OC(=O)C	381	2
1726962	predicted	3	5.22466464348593	enhancer	molregno	1726962	CCCCCCCCCCCCCCc1cn(C[C@H]2O[C@H](O[C@H]3[C@H](N)C[C@H](N)[C@@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H]3O)[C@H](O)[C@@H](N)[C@@H]2O)nn1	4241	7
1625373	predicted	3.13071968632009	5.02426665317869	enhancer	molregno	1625373	Cc1nc2c3ccccc3ccc2c4nc5c(ccc6ccccc56)c(c7cccc8ccccc78)c14	9517	5
564455	predicted	3.01154065228628	4.99767140324781	enhancer	molregno	564455	O=C(Cn1c2ccccc2c3nc4ccccc4nc13)N5N=C(CC5\C=C\c6ccccc6)c7oc8ccccc8c7	3890	8
317184	predicted	3.22737488918953	5.31234300529334	enhancer	molregno	317184	OC(=O)[C@H](Oc1ccc(cc1)c2ccc(cc2)c3c(Cc4ccccc4)oc5ccccc35)c6ccccc6	1554	2
230774	predicted	4.43999884607537	2.7950521855334	inhibitor	molregno	230774	CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccc(cc5Cl)C(=O)OCC	1179	3
1346764	predicted	3.3745130384502	5.02896392463036	enhancer	molregno	1346764	CN1CCN(CC1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(Nc4ccc5\C(=C\c6[nH]c(C)c(C(=O)O)c6C)\C(=O)Nc5c4)c3	8545	2
1049774	predicted	3.21283655862917	5.08322083369127	enhancer	molregno	1049774	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc4C(=O)c5cc(C[N+]67CC[N+](CC(=O)Nc8nccs8)(CC6)CC7)ccc5c4c3	412	4
1838520	predicted	4.32849895739768	3.12269777394696	inhibitor	molregno	1838520	BrC12CC3CC(C1)CC(C3)(C2)C(=O)N4CCC(CC4)N5C(Cc6ccc(OS(=O)(=O)c7cccc8cnccc78)cc6)C(=O)NC5=O	10051	2
1817271	predicted	4.3114054756533	3.19260398494742	inhibitor	molregno	1817271	COc1cccc(c1)c2cc(ccc2OC)C(=O)Nc3ccc(cc3NC(=O)C)c4ccc(OC5CCN(C)CC5)cc4	9844	2
315432	predicted	3	5.88566162797591	enhancer	molregno	315432	CN(C)CCN(Cc1ccc(cc1)c2ccc(CNCCc3ccccc3)cc2)C(=O)\C=C\c4ccccc4.OC(=O)C(F)(F)F	2457	16
40674	predicted	3	5.44823271206546	enhancer	molregno	40674	CC(C)(C)NC(=O)c1ccccc1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)c3ccc4ccccc4n3	267	2
291400	predicted	3.05629100976647	5.36170090354382	enhancer	molregno	291400	CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)c3ccc4ccccc4n3	267	2
269742	predicted	3	5.36170090354382	enhancer	molregno	269742	CC(C)(C)NC(=O)c1ccccc1[S+]([O-])C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)c3ccc4ccccc4n3	267	2
269975	predicted	3	5.36170090354382	enhancer	molregno	269975	CC(C)(C)NC(=O)c1ccccc1S(=O)(=O)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)c3ccc4ccccc4n3	267	2
1049836	predicted	3.20433490738325	5.25261350544071	enhancer	molregno	1049836	[Cl-].[Cl-].CCCNC(=O)C[N+]12CC[N+](Cc3ccc4c(c3)C(=O)c5ccc(cc45)C6=C(N7[C@H]([C@H]6C)[C@@H]([C@@H](C)O)C7=O)C(=O)O)(CC1)CC2	412	4
290823	predicted	3.22845224364638	5.33197716523215	enhancer	molregno	290823	CC(C)(C)NC(=O)c1ccccc1NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)c3ccc4ccccc4n3	267	2
251087	predicted	3.2129971207226	5.11889616881775	enhancer	molregno	251087	CC(C)(C)NC(=O)c1ccccc1NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)c3ccc4ccccc4n3	267	2
541015	predicted	4.3521466389899	3.64833352369225	inhibitor	molregno	541015	Cl.CN1CCC2(CC1)COc3cc4CCN(C(=O)c5ccc(cc5)c6ccc(cc6C)C7CCCCN7C)c4cc23	3977	3
352555	predicted	3.01143937264017	5.1053314556311	enhancer	molregno	352555	CN1CCC(CC1)(N2CCN(CC2)C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC4NCc5ccccc45)c6ccccc6.OC(=O)C(F)(F)F	2708	2
1491634	predicted	4.35984139298841	3.09314237256076	inhibitor	molregno	1491634	CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c5ccccc5)[C@@]3(C)CC[C@@H]2[C@@]6(C)C=CC(=O)C=C16	1403	2
122966	predicted	4.32216026640342	3.60688933483548	inhibitor	molregno	122966	CCCN1CC2C3CC[C@H](C(=O)NC(c4ccccc4)c5ccccc5)[C@@]3(C)CCC2[C@@]6(C)C=CC(=O)C=C16	1403	3
1967825	predicted	3.05923887427093	5.46064793977881	enhancer	molregno	1967825	CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c2cccc(c2)C(=O)N(C)Cc3occ(C)n3)S(=O)(=O)c4ccc(CO)cc4	10864	2
528381	predicted	3.00374162705271	5.30203675481649	enhancer	molregno	528381	CN1CCN(CCCN(Cc2ccc(cc2)c3ccc(CNCCc4ccccc4)cc3)C(=O)c5cccs5)CC1.OC(=O)C(F)(F)F	3960	3
184882	predicted	3.11556781514687	5.98554982159757	enhancer	molregno	184882	CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCNC(=O)Cc2ccccc2)C(=O)O)C(=O)Nc3ccccc3	172	4
184595	predicted	3.11556781514687	5.03166284177767	enhancer	molregno	184595	CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)c2ccccc2)C(=O)O)C(=O)Nc3ccccc3	172	4
151672	predicted	3.22845224364638	5.19616317472449	enhancer	molregno	151672	CC(C)(C)NC(=O)[C@@H]1CCCC[C@H]1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)c3ccc4ccccc4n3	255	3
1169427	predicted	5.11097485130261	3.53090290621784	inhibitor	drug	CHAXAMYCIN A	C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(C(=O)\C(=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)\C)c(O)c(C)c(O)c3C2=O	7568	2
1169428	predicted	4.54935300207687	3.24991608060242	inhibitor	drug	CHAXAMYCIN B	C[C@H]1\C=C\C=C/C(=O)NC2=C(C)C(=O)c3c(cc(C)c(O)c3C(=O)\C(=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)\C)C2=O	7568	2
111394	predicted	3.19347215657213	5.35734157542185	enhancer	molregno	111394	CC(C)(C)NC(=O)N(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)C4CCCCC4	8	2
228089	predicted	3.29754411953194	5.35588575515757	enhancer	molregno	228089	CCC(C)C(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]1(OC4(C)C)[C@@](C)(O)C[C@H](OC(=O)C)[C@@H]2OC(=O)C	743	3
1830910	predicted	3	5.08816918760896	enhancer	molregno	1830910	COc1ccc(cc1)N(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)CC(=O)N4CCOCC4	10025	2
1830934	predicted	3	5.08816918760896	enhancer	molregno	1830934	COc1ccc(cc1)N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)CC(=O)N4CCOCC4	10025	2
153968	predicted	3	5.24221523693657	enhancer	molregno	153968	CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)OC1=C(C)C2(OCCO2)C(=O)C3=C1N4C[C@@H]5N[C@@H]5[C@]4(OC)[C@@H]3COC(=O)N	587	3
69863	predicted	3.21275611726627	5.37496673812724	enhancer	molregno	69863	CO[C@H]1CN(Cc2ccc(C)cc2)C[C@H](OCC34C[C@@H]5[C@H](C)CC[C@H]5C6(CC3C=C(C(C)C)C46C(=O)O)C=O)O[C@@H]1C	268	7
1384054	predicted	3.01150033481416	5.53086251602863	enhancer	molregno	1384054	O.CC(C)(C)NC(=O)[C@@H]1CCCN1CC(O)CNC(=O)[C@@H]2N[C@H](SC2(C)C)C(NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4	778	2
202109	predicted	3.02300066962833	5.75146063672585	enhancer	molregno	202109	CC(C)(C)NC(=O)[C@@H]1CCCN1CC(O)CNC(=O)[C@@H]2N[C@H](SC2(C)C)C(NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4	778	2
290765	predicted	3.1275472325928	5.16299831441269	enhancer	molregno	290765	COCCOCCOc1cccnc1C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@H](O)[C@@H](C(C)C)C(=O)N[C@@H]3C(O)Cc4ccccc34	402	2
2030902	predicted	3.17310978429427	5.18859050699891	enhancer	molregno	2030902	CC(C)c1nnc(C)n1C2CC3CCC(C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)c5ccc(NC(=O)COC(C)(C)C)cc5	11139	2
148760	predicted	3.05940463885564	5.13492400022675	enhancer	molregno	148760	CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)NCCN(CC)CC)C(=O)N(c2ccccc2)c3ccccc3	972	2
417943	predicted	4.34525580367635	3.30667509313951	inhibitor	molregno	417943	C[C@H](CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)O)C(=C)C)C1(C)C)C(=O)O	147	4
417944	predicted	4.34525580367635	3.30667509313951	inhibitor	molregno	417944	C[C@@H](CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)O)C(=C)C)C1(C)C)C(=O)O	147	4
417958	predicted	4.34525580367635	3.19943278138395	inhibitor	molregno	417958	CC(CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)O)C(=C)C)C1(C)C)C(=O)O	147	3
417945	predicted	4.34525580367635	3.11006418825433	inhibitor	molregno	417945	C[C@H](CC(=O)O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)O)C(=C)C)C1(C)C	147	2
417946	predicted	4.34525580367635	3.19943278138395	inhibitor	molregno	417946	C[C@@H](CC(=O)O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)O)C(=C)C)C1(C)C	147	3
714805	predicted	4.34525580367635	3.19939169432847	inhibitor	molregno	714805	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(=O)O	381	3
483597	predicted	4.42234543532448	2.83525038210156	inhibitor	drug	BREVICUSPISAPONIN 1	C[C@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	147	3
621588	predicted	3	5.06453809641536	enhancer	molregno	621588	C[C@@H]1C[C@@]1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(C)(C)C)C3(C)C)C(=O)C(=O)NC5CC5	507	2
621591	predicted	3	5.06453809641536	enhancer	molregno	621591	CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC4(CCC4)C(=O)C(=O)NC5CC5)C3(C)C	507	2
1226652	predicted	3.02522134213327	5.03865835314991	enhancer	molregno	1226652	CC(C)C[C@@H](CN1CCC[C@@H]1CN2[C@@H](Cc3ccc(O)cc3)CNC2=S)N4C[C@H](CC(C)C)N(CC5CCCCC5)C4=S	7221	6
1115061	predicted	3.0232565466251	5.03865835314991	enhancer	molregno	1115061	CC(C)C[C@@H](CN1CCCC1CN2[C@@H](Cc3ccc(O)cc3)CNC2=S)N4C[C@H](CC(C)C)N(CC5CCCCC5)C4=S	7221	6
1632085	predicted	3.01322684902717	5.2063492264078	enhancer	molregno	1632085	CCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC	433	2
1407218	predicted	3.03270451869155	5.03865835314991	enhancer	molregno	1407218	CCOc1ccc(CCN2[C@@H](CC(C)C)CN([C@@H](CC(C)C)CN3CCC[C@@H]3CN4[C@@H](CC(C)C)CNC4=S)C2=S)cc1	7221	2
1108191	predicted	3.01453534164069	5.03865835314991	enhancer	molregno	1108191	CCOc1ccc(CCN2[C@@H](CC(C)C)CN([C@@H](CC(C)C)CN3CCCC3CN4[C@@H](CC(C)C)CNC4=S)C2=S)cc1	7221	5
858334	actual	3	5.06963592814139	enhancer	molregno	858334	CC(C)(C)OC(=O)NCCCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)C(=O)OC(C)(C)C	6006	17
1469803	predicted	3.13601483051692	5.20007993096624	enhancer	molregno	1469803	ClC1C(N(C1=O)c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c7ccccc7Cl	8912	5
1469804	predicted	3.13601483051692	5.20007993096624	enhancer	molregno	1469804	ClC1C(N(C1=O)c2ccc(cc2)N3C(=Nc4ccc(Br)cc4C3=O)Cc5ccccc5Nc6c(Cl)cccc6Cl)c7ccc(Cl)cc7	8912	5
715292	predicted	3.06398895543793	5.08003107509774	enhancer	molregno	715292	Brc1cc2OCOc2cc1C(c3c([nH]c4ccccc34)c5ccccc5)c6c([nH]c7ccccc67)c8ccccc8	4631	2
1581903	predicted	3	5.03272937269069	enhancer	molregno	1581903	COc1ccc(cc1)C(=O)c2oc3c(C)cc(cc3c2)C(c4c[nH]c5ccc(OC)cc45)c6c[nH]c7ccc(OC)cc67	9334	2
1565256	predicted	3.1886882697309	5.05589050261571	enhancer	molregno	1565256	Cc1ccc2c(c1)c3NCc4ccc(CNc5cc[n+](Cc6cccc(C[n+]2cc3)c6)c7ccc(C)cc57)cc4.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F	9237	2
230099	predicted	4.35669517631652	2.7950521855334	inhibitor	molregno	230099	CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)OCCC)ccc5Cl	1179	3
176643	predicted	3.11540652286285	5.14959654197118	enhancer	molregno	176643	[I-].CCN1C(=O)\C(=C\C=C\2/Sc3ccc4ccccc4c3N2CC)\N(CC)/C/1=C\c5sc6c7ccccc7ccc6[n+]5CC	636	3
1528564	predicted	3.00490258827436	5.37698442115801	enhancer	drug	STREBLUSLIGNANOL F	C[C@H]1O[C@H](C)[C@H](O[C@@H]1c2ccc(O)c(c2)c3cc(CC=C)ccc3O)c4ccc(O)c(c4)c5cc(CC=C)ccc5O	9142	2
1146951	predicted	3.04915212790925	5.47978912627638	enhancer	molregno	1146951	Cn1c(c2ccccn2)c(C3CCCCC3)c4ccc(cc14)C(=O)N[C@]5(CCCNC5)C(=O)Nc6ccc(\C=C\C(=O)O)cc6	7488	4
1146950	predicted	3.1105922877958	5.46437007453133	enhancer	molregno	1146950	Cn1c(c2ccccn2)c(C3CCCCC3)c4ccc(cc14)C(=O)N[C@@]5(CCCNC5)C(=O)Nc6ccc(\C=C\C(=O)O)cc6	7488	2
705480	predicted	3.075786141389	5.0169058470972	enhancer	molregno	705480	CC(=O)NCCCc1ccccc1c2ccc(C(CN)Cc3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)c(C)c2	4558	2
532038	predicted	3.00374162705271	5.88566162797591	enhancer	molregno	532038	CC(=O)N(Cc1ccccc1c2ccc(CNCCc3ccccc3)cc2)C4CCN(Cc5ccccc5)CC4.OC(=O)C(F)(F)F	3910	3
315544	predicted	3.0853646631799	5.43701877882614	enhancer	molregno	315544	CN(C)CCN(Cc1ccc(cc1)c2ccc(CNCCc3ccccc3)cc2)C(=O)C4CC4c5ccccc5.OC(=O)C(F)(F)F	2451	2
1955595	predicted	4.3114054756533	3.68468567321001	inhibitor	molregno	1955595	COc1ccc(CC2N(CC(=O)NCc3ccccc3)CCc4cc(NCCCc5ccccc5)ccc24)cc1OC	10791	3
1049826	predicted	3.21283655862917	5.85188622487926	enhancer	molregno	1049826	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc4C(=O)c5cc(C[N+]67CC[N+](CC(=O)NC(C)(C)C)(CC6)CC7)ccc5c4c3	412	4
184828	predicted	3.09256714551855	6.12473246860237	enhancer	molregno	184828	CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCN2C(=O)c3ccccc3C2=O)C(=O)O)C(=O)Nc4ccccc4	172	5
111811	predicted	3	5.36170090354382	enhancer	molregno	111811	CC(C)(C)NC(=O)N(CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)Cc4ccccc4	8	2
220249	predicted	3	5.36170090354382	enhancer	molregno	220249	CC(C)(C)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)C(=O)NCc4ccccc4	8	2
185121	predicted	3.22381616237	5.03166284177767	enhancer	molregno	185121	CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCN2Cc3ccccc3C2=O)C(=O)O)C(=O)Nc4ccccc4	172	4
676384	predicted	3.17188179064838	5.34888253514511	enhancer	molregno	676384	Cl.CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)N\N=C/2\CC[C@@]3(O)C4Cc5ccc(O)c6O[C@@H]2C3(CCN4CC7CC7)c56)C(=O)O	280	4
184560	predicted	3.11556781514687	5.03166284177767	enhancer	molregno	184560	CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCNC(=O)Cc2ccccc2)C(=O)O)C(=O)Nc3ccccc3	172	4
184884	predicted	3.11556781514687	5.03166284177767	enhancer	molregno	184884	CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCNC(=O)CCCc2ccccc2)C(=O)O)C(=O)Nc3ccccc3	172	4
185013	predicted	3.11556781514687	6.19628732069287	enhancer	molregno	185013	CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)c2ccccc2)C(=O)O)C(=O)Nc3ccccc3	172	4
417910	predicted	4.32264190719762	4.02145741378447	inhibitor	molregno	417910	Cc1cc(C)cc(c1)c2[nH]c3sc(cc3c2CCN4CCC(CC4)C(=O)N5CCOCC5)C(C)(C)C(=O)N6C7CCC6CC7	3143	2
2030726	predicted	3	5.75737860506766	enhancer	molregno	2030726	CCCCN(C1CCOCC1)c2cc(cc(C(=O)NCC3=C(C)C=C(C)NC3=O)c2C)c4ccc(CN5CCOCC5)cc4	11183	2
2034345	predicted	3	5.75737860506766	enhancer	molregno	2034345	CCCC1=C(CNC(=O)c2cc(cc(N(CC)C3CCOCC3)c2C)c4ccc(CN5CCOCC5)cc4)C(=O)NC(=C1)C	11183	2
1076584	predicted	3.01703997324056	5.43289851844848	enhancer	molregno	1076584	CCCCCc1ccc(cc1)C2=CC3=CN([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)CC(=O)N)C(C)C)O4)C(=O)N=C3O2	300	4
1837796	predicted	3	5.49108269690007	enhancer	molregno	1837796	CCC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C)C(=C)[C@H](OC(=O)C)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)\C=C\C(C)(C)C1=O	1742	3
23422	predicted	3.73957582852834	5.33710682481281	enhancer	molregno	23422	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)C)C(C)C)C(=O)O	255	4
1145467	predicted	3	6.36365150507375	enhancer	drug	CASEARUPESTRIN D	CCCCC\C=C\C=C/C(=O)O[C@@H]1[C@@H](C)[C@@](C)(CCC(=C)C=C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC(=O)C)O[C@H](OC(=O)C)[C@@]23[C@H]1OC(=O)C	458	5
1153695	predicted	4.33328901934997	2.87948564469132	inhibitor	molregno	1153695	CC[C@@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)O)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c2ccccn2	1007	2
336978	predicted	3	5.01263909336061	enhancer	molregno	336978	CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](N)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccc2	1758	3
336997	predicted	3	5.01263909336061	enhancer	molregno	336997	CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@H](N)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccc2	1758	3
467877	predicted	3.11210684426895	5.38235028539063	enhancer	molregno	467877	CCCCCCCCNC(=O)CS(=O)(=O)[C@@H]1O[C@H](COC(=O)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C	3606	2
1557290	predicted	5.20278787452803	3.88707541391796	inhibitor	molregno	1557290	CC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)[C@H](CC[C@]6(C)[C@H]5C[C@H](O)[C@]4(OC2=O)[C@@H]3C1)O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O	147	2
469351	predicted	3	5.17279701726566	enhancer	drug	GAGUNIN P	CCCC(=O)O[C@@H]1[C@H](C(C)C)[C@@H]2[C@H]3C=C(C)[C@H](O)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@]3(C)C[C@H](OC(=O)CCC)[C@]2(C)[C@H]1OC(=O)CCC	458	2
1326000	predicted	3.53517135362528	5.64058540392518	enhancer	molregno	1326000	COc1cc(ccc1O)C2SCCCCCCCCCCSC(SCCCCCCCCCCS2)c3ccc(O)c(OC)c3	6100	2
860989	predicted	3.53517135362528	5.7421689886266	enhancer	molregno	860989	COc1cc(ccc1O)[C@@H]2SCCCCCCCCCCS[C@@H](SCCCCCCCCCCS2)c3ccc(O)c(OC)c3	6100	2
2308	predicted	4.34525580367635	3.24411707794877	inhibitor	molregno	2308	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O	147	3
442539	predicted	4.34525580367635	3.11006418825433	inhibitor	molregno	442539	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O	147	2
503621	predicted	4.34525580367635	3.11006418825433	inhibitor	molregno	503621	CC(C)(CC(=O)O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)O)C1(C)C	147	2
1622018	predicted	3.02743864173639	5.46369258876456	enhancer	molregno	1622018	CCCCCCCCCC(O)CC(=O)O[C@H]1C[C@@H](C)[C@@](C)(CCC(=C)C=C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC(=O)C)O[C@@H](OC(=O)C)[C@@]123	458	4
446560	predicted	3.00381312421339	5.16616185636807	enhancer	drug	DRAGONAMIDE	CC(C)[C@H](N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CCCCC#C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N	3337	5
220591	predicted	3	5.11655850727916	enhancer	molregno	220591	COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)C(C)C	8	2
1798825	predicted	3	5.11655850727916	enhancer	molregno	1798825	COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)C(C)C	8	2
1798164	predicted	3	5.11655850727916	enhancer	molregno	1798164	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC	8	2
1798165	predicted	3	5.11655850727916	enhancer	molregno	1798165	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC	8	2
1798114	predicted	3	5.11655850727916	enhancer	molregno	1798114	CC[C@H](C)[C@H](NC(=O)C1CCCN1C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC	8	2
1883	predicted	4.34525580367635	3.24411707794877	inhibitor	molregno	1883	CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O	147	3
621589	predicted	3	5.06453809641536	enhancer	molregno	621589	CC[C@@H]1C[C@@]1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(C)(C)C)C3(C)C)C(=O)C(=O)NC5CC5	507	2
1594628	predicted	3	5.06453809641536	enhancer	molregno	1594628	CC1CC(C1)(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(C)(C)C)C3(C)C)C(=O)C(=O)NC5CC5	507	2
1211984	predicted	3.11996761857553	5.03865835314991	enhancer	molregno	1211984	CC(C)C[C@@H](CN1CCC[C@@H]1CN2[C@@H](CC(C)C)CNC2=S)N3C[C@H](Cc4ccc(O)cc4)N(CC5CCCCCC5)C3=S	7221	8
1096462	predicted	3.0978988030712	5.03865835314991	enhancer	molregno	1096462	CC(C)C[C@@H](CN1CCCC1CN2[C@@H](CC(C)C)CNC2=S)N3C[C@H](Cc4ccc(O)cc4)N(CC5CCCCCC5)C3=S	7221	7
1239832	predicted	3.12895553712816	5.03865835314991	enhancer	molregno	1239832	CC(C)C[C@H]1CNC(=S)N1C[C@H]2CCCN2C[C@H](Cc3ccc(O)cc3)N4C[C@H](CC(C)C)N(CC5CCCCCC5)C4=S	7221	6
1970368	predicted	3	5.09239401780014	enhancer	molregno	1970368	Cl.COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)CC2CCCCC2)C(C)C)ccc1OC	10877	2
1787441	predicted	3	5.13983918389152	enhancer	molregno	1787441	CCCCCCCCCCCCCC(=O)Nc1cccc(c1)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)N	2578	9
1571580	predicted	3.19684797677964	5.0428958014979	enhancer	molregno	1571580	N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[n+](CCCC2CCCCC2)cn1CCCC3CCCCC3)C(=O)N	546	5
1571576	predicted	3.19684797677964	5.0428958014979	enhancer	molregno	1571576	N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[n+](CCCC2CCCCC2)cn1CCCC3CCCCC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N	546	5
1571579	predicted	3.19684797677964	5.0428958014979	enhancer	molregno	1571579	N[C@@H](Cc1c[n+](CCCC2CCCCC2)cn1CCCC3CCCCC3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N	546	5
1726963	predicted	3	5.20446810548726	enhancer	molregno	1726963	CCCCCCCCCCCCCCCCc1cn(C[C@H]2O[C@H](O[C@H]3[C@H](N)C[C@H](N)[C@@H](O[C@H]4O[C@H](CN)[C@@H](O)C[C@H]4N)[C@@H]3O)[C@H](O)[C@@H](N)[C@@H]2O)nn1	4241	6
715203	predicted	3.06166808333535	5.37480601482447	enhancer	molregno	715203	Clc1ccc(S\C=C(/c2ccc3ccccc3c2)\n4cc(Sc5ccc(Cl)cc5)c(n4)c6ccc7ccccc7c6)cc1	4625	2
715204	predicted	3.06166808333535	5.37480601482447	enhancer	molregno	715204	Clc1ccc(S\C=C(\c2ccc3ccccc3c2)/n4cc(Sc5ccc(Cl)cc5)c(n4)c6ccc7ccccc7c6)cc1	4625	2
355703	predicted	3	5.33855666479937	enhancer	molregno	355703	O=C1N(CCCNCCN2C(=O)c3ccccc3C4=C2c5ccccc5C4=O)C6=C(C(=O)c7ccccc67)c8ccccc18	2724	9
715286	predicted	3.11120071479091	5.08003107509774	enhancer	molregno	715286	COc1cc(Br)c(cc1OC)C(c2c([nH]c3ccccc23)c4ccccc4)c5c([nH]c6ccccc56)c7ccccc7	4631	2
1049838	predicted	3.21283655862917	5.85188622487926	enhancer	molregno	1049838	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)c3ccc4C(=O)c5cc(C[N+]67CC[N+](CC(=O)Nc8ccccc8)(CC6)CC7)ccc5c4c3	412	4
1282235	predicted	4.34525580367635	3.37098983962632	inhibitor	molregno	1282235	CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C(c2ccc(cc2)c3ccccc3)c4c(O)c(C=O)c(O)c(C(=O)CC(C)C)c4O)c1O	1269	2
153206	predicted	4.35669517631652	2.80875698649078	inhibitor	molregno	153206	CCCCC(=O)Nc1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O	1179	4
230671	predicted	4.35669517631652	2.68521014928641	inhibitor	molregno	230671	CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC(C)C)ccc5Cl	1179	3
230670	predicted	4.35669517631652	2.68521014928641	inhibitor	molregno	230670	CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)C(C)(C)C)ccc5Cl	1179	3
1445837	predicted	3.55441496562109	5.10740739895968	enhancer	molregno	1445837	COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C(=C(Oc4c3)c5ccc(O)cc5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc1O	8864	2
1445830	predicted	3.55441496562109	5.10740739895968	enhancer	drug	ALLIVICTOSIDE B	COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC3=C(Oc4cc(O)cc(O)c4C3=O)c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)ccc1O	8864	2
120335	predicted	3.01876366992216	5.61612634916924	enhancer	molregno	120335	CN(C(=O)c1ccc(NC(=O)c2ccoc2C)cc1)c3ccccc3c4ccc(cc4)C(=O)N5CCC(CC5)N6CCCCC6	1821	3
1049810	predicted	3.21283655862917	5.12484986211336	enhancer	molregno	1049810	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc4C(=O)c5cc(C[N+]67CC[N+](CC(=O)NC8CCCC8)(CC6)CC7)ccc5c4c3	412	4
525859	predicted	3.0853646631799	5.30203675481649	enhancer	molregno	525859	COCC(=O)N(Cc1ccccc1c2ccc(CNCCc3ccccc3)cc2)C4CCN(Cc5ccccc5)CC4.OC(=O)C(F)(F)F	3910	3
120883	predicted	4.68648264528062	2.87030202507136	inhibitor	molregno	120883	COC1\C=C\OC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C	1568	2
398459	predicted	4.67057923739889	2.46883442238034	inhibitor	drug	RIFAMYCIN S	CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C	1568	9
2061959	predicted	3.02314178637964	5.23385076948789	enhancer	molregno	2061959	N[C@@H](Cc1ccc(O)cc1)C(=O)N2Cc3ccccc3CC2CN[C@@H](Cc4ccccc4)C(=O)NC(CC5CCCCC5)C(=O)O	414	3
220534	predicted	3	5.35734157542185	enhancer	molregno	220534	CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34	402	2
1828696	predicted	3.1779837453751	5.40102215527805	enhancer	molregno	1828696	C\C=C(/C)\C(=O)OCC1(C)O[C@]23[C@H](OC(=O)C)[C@H]1C[C@H](OC(=O)\C=C\c4ccccc4)[C@]2(COC(=O)C)[C@H](CC[C@]3(C)O)OC(=O)COC(=O)C	381	2
647114	predicted	4.36713598258473	3.55020740752047	inhibitor	drug	JASPLAKINOLIDEP	COC1(C[C@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(=C\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC2=O)c3ccc(O)cc3)\C)OC(=O)Nc4ccccc14	4417	3
164042	predicted	3.15752505961313	5.09938835048085	enhancer	molregno	164042	CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N	1201	4
189010	predicted	3	5.27602612085826	enhancer	molregno	189010	CC(C)CO[C@@H]1[C@H]2[C@@H](O)[C@@](C)(C[C@]2(O)C(=O)[C@@H](C)\C=C\C(C)(C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)C1=C)OC(=O)C	1742	2
189043	predicted	3	5.27602612085826	enhancer	molregno	189043	CC(C)CO[C@@H]1[C@H]2[C@@H](OC(=O)C)[C@](C)(O)C[C@]2(O)C(=O)[C@@H](C)\C=C\C(C)(C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)C1=C	1742	2
555659	predicted	3.05476613430865	5.45731249582828	enhancer	molregno	555659	CC(C)N1C(=O)C(=Cc2ccccc12)C(=O)N[C@H]3C[C@H]4CC[C@@H](C3)N4CCCCCCCN5CCN(CC5)c6ccccc6	3871	3
1076580	predicted	3	5.16801442658446	enhancer	molregno	1076580	CCCCCc1ccc(cc1)C2=CC3=CN([C@H]4C[C@H](OC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](CO)O4)C(=O)N=C3O2	300	4
1076578	predicted	3	5.1851193966437	enhancer	molregno	1076578	CCCCCc1ccc(cc1)C2=CC3=CN([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)C(C)C)O4)C(=O)N=C3O2	300	4
1724560	predicted	3.02244976231624	5.02357717880466	enhancer	molregno	1724560	[Na+].[Na+].CC(C)C[C@H](NC(=O)NC[C@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(=O)O)C(=O)N	461	2
1724558	predicted	3.02244976231624	5.02357717880466	enhancer	molregno	1724558	[Na+].[Na+].CC(C)C[C@H](NC(=O)NC[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(=O)O)C(=O)N	461	2
195173	predicted	3.04153290581033	5.285200282508	enhancer	molregno	195173	CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CCN(Cc4cncs4)C[C@H]3C(=O)NC(C)(C)C	1164	3
1832122	predicted	3.2834533951053	5.16292986251381	enhancer	molregno	1832122	C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C)[C@@](C)([C@@H]5CC[C@@]34C)C(=O)N6CCCNCC6)[C@@H]2[C@H]1C	2737	2
621590	predicted	3.23695549708373	5.06453809641536	enhancer	molregno	621590	CCC[C@@H]1C[C@@]1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(C)(C)C)C3(C)C)C(=O)C(=O)NC5CC5	507	2
1594629	predicted	3.23695549708373	5.06453809641536	enhancer	molregno	1594629	CCC1CC(C1)(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(C)(C)C)C3(C)C)C(=O)C(=O)NC5CC5	507	2
621602	predicted	3.11847774854187	5.06453809641536	enhancer	molregno	621602	CC[C@@H]1C[C@@]1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC4(CCCCC4)[C@@H](C)S(=O)(=O)C(C)(C)C)C5(C)CCCCC5)C3(C)C)C(=O)C(=O)N	507	2
315488	predicted	3	5.17815575378957	enhancer	molregno	315488	CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2[C@@H](C)C=CC2=O	275	3
315128	predicted	3	5.1905672979686	enhancer	molregno	315128	CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2[C@H](C)C=CC2=O	275	3
315127	predicted	3	5.1905672979686	enhancer	molregno	315127	CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2[C@@H](C)C=CC2=O	275	6
1576746	predicted	3.02251640390659	5.34691924329653	enhancer	molregno	1576746	CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC([C@@H](C)SCCOCCSSCCOCCSCC(=O)N[C@@H](CO)[C@H](O)c2ccc(cc2)[N+](=O)[O-])[C@H]3O[C@H](SC)[C@H](O)[C@@H](O)[C@H]3O	1493	10
2054596	predicted	3.14486722132134	5.46825359680329	enhancer	molregno	2054596	CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4[C@]5(C)COC[C@@]4(C[C@H]([C@@H]5OC[C@](C)(N)C(C)C)n6nnnc6N)C3=CC[C@@]2(C)[C@@H]1C(=O)O	11368	3
715288	predicted	3.16628110070272	5.20061004139651	enhancer	molregno	715288	Clc1nc2ccccc2cc1C(c3c([nH]c4ccccc34)c5ccccc5)c6c([nH]c7ccccc67)c8ccccc8	4632	2
1479115	predicted	3.06491616911035	5.15070962028247	enhancer	molregno	1479115	Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccccc6Cl)c7ccccc7	8942	4
1478906	predicted	3	5.15070962028247	enhancer	molregno	1478906	Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(Cl)cc6)c7ccccc7	8942	2
715285	predicted	3.04825170232027	5.08003107509774	enhancer	molregno	715285	Cn1c(cc2ccccc12)C(c3c([nH]c4ccccc34)c5ccccc5)c6c([nH]c7ccccc67)c8ccccc8	4630	2
356085	predicted	3	5.6857998111488	enhancer	molregno	356085	O=C1N(CCCNCCCN2C(=O)c3ccccc3C4=C2c5ccccc5C4=O)C6=C(C(=O)c7ccccc67)c8ccccc18	2724	9
1355861	predicted	3.06200257527843	5.16485732384471	enhancer	molregno	1355861	CN1CCC(CC1)N(Cc2ccc(nc2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=CC(=O)c5ccccc45)CCc6cccc(F)c6F.OC(C(O)C(=O)O)C(=O)O	3934	3
1282229	predicted	4.34525580367635	3.37098983962632	inhibitor	molregno	1282229	CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C(c2ccc3c(Cc4ccccc34)c2)c5c(O)c(C=O)c(O)c(C(=O)CC(C)C)c5O)c1O	1269	7
1049840	predicted	3.30267400034432	5.05202514583229	enhancer	molregno	1049840	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc4C(=O)c5cc(C[N+]67CC[N+](CC(=O)c8ccccc8)(CC6)CC7)ccc5c4c3	412	4
1049773	predicted	3.21283655862917	5.79699698667007	enhancer	molregno	1049773	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc4C(=O)c5cc(C[N+]67CC[N+](CC(=O)Nc8ccccc8)(CC6)CC7)ccc5c4c3	412	4
230730	predicted	4.35669517631652	2.68521014928641	inhibitor	molregno	230730	CCCCCNC(=O)c1ccc(N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O)c(Cl)c1	1179	3
230615	predicted	4.43999884607537	2.68521014928641	inhibitor	molregno	230615	CCCCN(C)C(=O)c1ccc(Cl)c(c1)N2N=C(CCCC)N(Cc3ccc(cc3)c4ccccc4S(=O)(=O)NC(=O)c5ccccc5Cl)C2=O	1179	3
230669	predicted	4.35669517631652	2.68521014928641	inhibitor	molregno	230669	CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CC(C)(C)C)ccc5Cl	1179	3
1545469	predicted	3	5.08964062108893	enhancer	molregno	1545469	C[C@@H]([C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c5ccccc5	414	6
1545478	predicted	3	5.08964062108893	enhancer	molregno	1545478	C[C@H]([C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc3ccc(O)cc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c5ccccc5	414	6
139202	predicted	3.1271558865342	5.93608113582977	enhancer	molregno	139202	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC(=O)O)c(c1)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)N	506	2
514198	predicted	3.17442447095788	5.87250663889008	enhancer	molregno	514198	COc1ccc(O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O3)[C@H](O)[C@H](O)CNCc4ccc(cc4)c5cccc(c5)C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]2O)cc1	3630	2
1405274	predicted	3.15665665157907	5.25781340583128	enhancer	molregno	1405274	C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O	8730	3
276272	predicted	3.08655489214713	4.99321620701238	enhancer	molregno	276272	[Na+].[Na+].[Na+].Cc1ccc2c(ccn2C[C@H]3CNC(=O)[C@H](CC(=O)N)NC(=O)C4(CCCCC4)NC(=O)[C@@H](CC(=O)[O-])[C@H](\C=C\C3)c5ccc(CP(=O)([O-])[O-])cc5)c1	1940	2
295782	predicted	3.37491686299666	5.03235698246516	enhancer	molregno	295782	CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c2cnccn2)C(C)C)C(C)C)OC(=O)N3CCc4ccccc4C3)C(=O)C(=O)NCc5nn[nH]n5	300	3
140404	predicted	3.19869213590169	6.16153755194557	enhancer	molregno	140404	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C)[C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O	1253	3
140462	predicted	3.19869213590169	6.16153755194557	enhancer	molregno	140462	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O	1253	3
1545760	predicted	3.18208919956095	6.05782838336809	enhancer	molregno	1545760	CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)O	172	2
1796414	predicted	3.01912174127878	5.03714185340451	enhancer	molregno	1796414	COc1cccc(NC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N3CCN(CC3)c4nsc5ccccc45)c1	9984	2
1796416	predicted	3.03048680577694	5.03714185340451	enhancer	molregno	1796416	COc1ccc(NC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N3CCN(CC3)c4nsc5ccccc45)cc1	9984	2
189011	predicted	3	5.43440567230635	enhancer	molregno	189011	CCC(C)CO[C@@H]1[C@H]2[C@@H](O)[C@@](C)(C[C@]2(O)C(=O)[C@@H](C)\C=C\C(C)(C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)C1=C)OC(=O)C	1742	2
1076585	predicted	3.19684797677964	5.36658814344022	enhancer	molregno	1076585	CCCCCc1ccc(cc1)C2=CC3=CN([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)CCCCN)C(C)C)O4)C(=O)N=C3O2	300	4
1406893	predicted	3.1954717815788	5.03865835314991	enhancer	molregno	1406893	CC(C)C[C@H]1CNC(=S)N1CC2CCCN2C[C@H](Cc3ccccc3)N4C[C@H](Cc5ccccc5)N(CC6CCCCC6)C4=S	7221	3
1405820	predicted	3.15456972079698	5.03865835314991	enhancer	molregno	1405820	CC(C)C[C@H]1CN([C@H](CN2CCCC2CN3[C@@H](Cc4ccccc4)CNC3=S)Cc5ccccc5)C(=S)N1CC6CCCCC6	7221	2
117160	predicted	4.3401332562296	3.63155498602758	inhibitor	molregno	117160	CCC[C@H](NC(=O)[C@@H]1C[C@@H](Cc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)[C@@H](C)CC)C(C)C)C(=O)O	275	2
1409299	predicted	3.10854895560607	5.03865835314991	enhancer	molregno	1409299	CCOc1ccc(CCN2[C@@H](CC(C)C)CN([C@@H](CC(C)C)CN3CCCC3CN4[C@@H](Cc5ccccc5)CNC4=S)C2=S)cc1	7221	3
1089900	predicted	3.1168159656432	5.03865835314991	enhancer	molregno	1089900	CCOc1ccc(CCN2[C@@H](Cc3ccccc3)CN([C@@H](CC(C)C)CN4CCCC4CN5[C@@H](CC(C)C)CNC5=S)C2=S)cc1	7221	2
341584	predicted	3	5.11276464595574	enhancer	molregno	341584	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)\C(=N\OCc3ccccc3)\C=C\C(=C\C1CO)\C	1658	5
341535	predicted	3	5.11276464595574	enhancer	molregno	341535	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)\C(=N/OCc3ccccc3)\C=C\C(=C\C1CO)\C	1658	5
235688	predicted	4.34525580367635	3.28543228869213	inhibitor	molregno	235688	CC(=C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	147	3
148369	predicted	3	5.89655700532146	enhancer	molregno	148369	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(c2)[N+](=O)[O-])[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	4
1595383	predicted	3	5.89655700532146	enhancer	molregno	1595383	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(cc2)[N+](=O)[O-])[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	6
148808	predicted	3	5.89655700532146	enhancer	molregno	148808	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	3
621601	predicted	3.2310597680748	5.06453809641536	enhancer	molregno	621601	CC[C@@H]1C[C@@]1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)N[C@H](CN4C(=O)CC(C)(C)CC4=O)C(C)(C)C)C5(C)CCCCC5)C3(C)C)C(=O)C(=O)N	507	2
621595	predicted	3.11847774854187	5.06453809641536	enhancer	molregno	621595	CC[C@@H]1C[C@@]1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)N[C@H](CN4C(=O)CC(C)(C)CC4=O)C(C)(C)C)C(C)(C)C)C3(C)C)C(=O)C(=O)NC5CC5	507	2
236134	predicted	4.34525580367635	3.19939169432847	inhibitor	molregno	236134	CC(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	381	2
621599	predicted	3.23695549708373	5.06453809641536	enhancer	molregno	621599	CC[C@@H]1C[C@@]1(NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)NC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C5CCCCC5)C3(C)C)C(=O)C(=O)NC6CC6	507	2
1838184	predicted	3.15639105518037	5.18237641676375	enhancer	molregno	1838184	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCCCCN6CCCC6	8422	5
1273197	predicted	3	5.37114598097413	enhancer	molregno	1273197	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
1273192	predicted	3	5.37114598097413	enhancer	molregno	1273192	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
781819	actual	3	5.12240640009291	enhancer	molregno	781819	C[C@H](O)[C@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCOCC3)n4cc(C)nn4	6764	6
1838183	predicted	3.15639105518037	5.18237641676375	enhancer	molregno	1838183	CCN(CC)CCCCOC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C	8422	5
1787442	predicted	3	5.0428958014979	enhancer	molregno	1787442	CCCCCCCCCCCCCCCC(=O)Nc1cccc(c1)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)N	2578	9
1249558	predicted	3	5.05414322753075	enhancer	molregno	1249558	CS(=O)(=O)[O-].CS(=O)(=O)[O-].FC(F)(F)C(F)(F)c1oc(nc1c2cc[n+](CCCl)cc2)c3ccc(cc3)C(c4ccc(cc4)c5oc(c(n5)c6cc[n+](CCCl)cc6)C(F)(F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	7929	3
715290	predicted	3.11120071479091	5.08003107509774	enhancer	molregno	715290	c1ccc(cc1)c2[nH]c3ccccc3c2C(c4cccc5ccccc45)c6c([nH]c7ccccc67)c8ccccc8	4632	2
604138	predicted	3.09280921546138	5.04647736585545	enhancer	molregno	604138	[Br-].[Br-].O=C(c1ccc(C[P+](c2occc2)(c3occc3)c4occc4)cc1)c5ccc(C[P+](c6occc6)(c7occc7)c8occc8)cc5	4244	5
1582278	predicted	3	5.08003107509774	enhancer	molregno	1582278	COc1ccc(Cn2cc(C(c3ccc(F)cc3)c4cn(Cc5ccc(OC)cc5)c6ccc(Br)cc46)c7cc(Br)ccc27)cc1	9339	4
356086	predicted	3.05629100976647	5.33855666479937	enhancer	molregno	356086	CN(CCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O)CCCN5C(=O)c6ccccc6C7=C5c8ccccc8C7=O	2724	6
355704	predicted	3.05629100976647	5.42983020175362	enhancer	molregno	355704	O=C1N(CCCCNCCCN2C(=O)c3ccccc3C4=C2c5ccccc5C4=O)C6=C(C(=O)c7ccccc67)c8ccccc18	2724	8
630717	predicted	3.31129705403392	5.20390097606816	enhancer	molregno	630717	C[n+]1ccc(cc1)c2cc[n+](cc2)c3cc(cc(c3)[n+]4ccc(cc4)c5cc[n+](C)cc5)[n+]6ccc(cc6)c7cc[n+](C)cc7.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F	4386	2
1049832	predicted	3.21283655862917	5.64314099844858	enhancer	molregno	1049832	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc4C(=O)c5cc(C[N+]67CC[N+](CC(=O)Nc8ccc(cc8)C#N)(CC6)CC7)ccc5c4c3	412	4
1049805	predicted	3.21283655862917	5.64314099844858	enhancer	molregno	1049805	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc4C(=O)c5cc(C[N+]67CC[N+](CC(=O)Nc8cccc(c8)C#N)(CC6)CC7)ccc5c4c3	412	4
452880	predicted	3.25095249154482	5.19299522005756	enhancer	molregno	452880	[Br-].CCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(\C=C\c5ccc(cc5)[N+](=O)[O-])c3n(CCCc6ccccc6)c2c1	3741	10
1049809	predicted	3.21283655862917	5.56155109679092	enhancer	molregno	1049809	[Cl-].[Cl-].C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)c3ccc4C(=O)c5cc(C[N+]67CC[N+](CC(=O)NCc8ccccc8)(CC6)CC7)ccc5c4c3	412	4
1049844	predicted	3.21283655862917	5.39215842504147	enhancer	molregno	1049844	[Cl-].[Cl-].COc1ccc(NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c6ccc(cc56)C7=C(N8[C@H]([C@H]7C)[C@@H]([C@@H](C)O)C8=O)C(=O)O)(CC2)CC3)cc1	412	4
1049804	predicted	3.21283655862917	5.39215842504147	enhancer	molregno	1049804	[Cl-].[Cl-].COc1ccccc1NC(=O)C[N+]23CC[N+](Cc4ccc5c(c4)C(=O)c6ccc(cc56)C7=C(N8[C@H]([C@H]7C)[C@@H]([C@@H](C)O)C8=O)C(=O)O)(CC2)CC3	412	4
290820	predicted	3.01683732173718	5.00709349329023	enhancer	molregno	290820	CC(C)(C)NC(=O)c1ccccc1OC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)c3ccc4C(=O)c5ccccc5S(=O)(=O)c4c3	267	2
215611	predicted	3	5.58927890716318	enhancer	molregno	215611	O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)CN4CCN(Cc5ccn(c5)c6ccccc6C#N)C[C@H]4C(=O)NCC(F)(F)F	754	3
214915	predicted	3	5.58927890716318	enhancer	molregno	214915	O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)CN4CCN(Cc5ccn(c5)c6cccc(c6)C#N)C[C@H]4C(=O)NCC(F)(F)F	754	3
214982	predicted	3	5.58927890716318	enhancer	molregno	214982	O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)CN4CCN(Cc5ccn(c5)c6ccc(cc6)C#N)C[C@H]4C(=O)NCC(F)(F)F	754	3
1420881	predicted	3	5.45040124997307	enhancer	molregno	1420881	CNC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)C	1979	2
267538	predicted	3.06250785473988	5.02247287267921	enhancer	molregno	267538	CN(C)CCNC(=O)C[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc4ccccc4)C(=O)N[C@H](Cc5ccccc5)CNC1=O	1201	2
604464	predicted	4.35097548999643	3.07811970944131	inhibitor	molregno	604464	CC(C)CC(=O)c1c(O)c(C(c2ccc(O)cc2)c3c(O)c(C(=O)CC(C)C)c(O)c(C(=O)CC(C)C)c3O)c(O)c(C(=O)CC(C)C)c1O	1269	2
395107	predicted	3.33931871472647	5.08993907861578	enhancer	molregno	395107	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(N)cc(c1)C(=O)O)C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)Nc3cccc(c3)C(=O)O	255	2
1250891	predicted	4.3009837453751	3.31761774082526	inhibitor	molregno	1250891	CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(N(C)C)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C	1568	4
425744	predicted	3.23763827192105	5.15978021088574	enhancer	molregno	425744	[I-].[I-].C[N+](C)(CCCC(O)(c1ccccc1)c2ccccc2)CCC[N+](C)(C)CCCC(O)(c3ccccc3)c4ccccc4	3295	3
174941	predicted	4.35880069357654	3.59512688203462	inhibitor	molregno	174941	CC(C)CO[C@@H]1C[C@H](OCC(=O)O)[C@H](O[C@H]1CNC(=O)[C@H](Cc2ccccc2)NC(=O)C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O	433	4
47236	predicted	4.3401332562296	4.11431433625972	inhibitor	molregno	47236	CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c2cnccn2)C(C)C)C(C)C)OC(=O)N3CCc4ccccc4C3)C(=O)C(=O)N(C)CC(=O)O	300	2
1546225	predicted	3.25775329903022	5.38604926583655	enhancer	molregno	1546225	CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn2cnnn2)C(C)C)C(C)C)OC(=O)N3CCc4ccccc4C3)C(=O)C(=O)NC(=O)CN	300	3
1206223	predicted	3.09300386291764	5.03865835314991	enhancer	molregno	1206223	CC(C)C[C@@H](CN1CCC[C@@H]1CN2[C@@H](Cc3ccccc3)CNC2=S)N4C[C@H](Cc5ccc(O)cc5)N(CC6CCCCCC6)C4=S	7221	5
1244063	predicted	3.12400515055685	5.03865835314991	enhancer	molregno	1244063	CC(C)C[C@@H](CN1CCCC1CN2[C@@H](Cc3ccc(O)cc3)CNC2=S)N4C[C@H](Cc5ccccc5)N(CC6CCCCCC6)C4=S	7221	4
1228748	predicted	3.14467267564966	5.03865835314991	enhancer	molregno	1228748	CC(C)C[C@H]1CN([C@H](CN2CCC[C@@H]2CN3[C@@H](Cc4ccccc4)CNC3=S)Cc5ccc(O)cc5)C(=S)N1CC6CCCCCC6	7221	5
117307	predicted	3.37208301854585	5.26423933622781	enhancer	molregno	117307	CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)[C@@H](C)CC)C(C)C)OCc2ccc(C)cc2)C(=O)O	275	2
117057	predicted	3.37208301854585	5.26423933622781	enhancer	molregno	117057	CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)[C@@H](C)CC)C(C)C)OCc2cccc(C)c2)C(=O)O	275	2
117058	predicted	3.37208301854585	5.26423933622781	enhancer	molregno	117058	CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)[C@@H](C)CC)C(C)C)OCc2ccccc2C)C(=O)O	275	2
186558	predicted	3.07313279999226	5.25632502821695	enhancer	molregno	186558	CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(=O)OC)O2)O[C@H]1\C=C\C(=C\C(=O)OC)\C)OC(=O)CCC(=O)OC	884	3
465314	predicted	3	5.58307653411689	enhancer	molregno	465314	C[C@@H](C\C(=C/[C@H](C)[C@@H](OC(=O)C)[C@@H](C)\C=C/[C@H](C[C@@H]1OC(=O)C(=C[C@H]1C)C)OC(=O)C)\C)[C@@H](OC(=O)C)[C@H](C)[C@@H](OC(=O)N)[C@@H](C)\C=C/C=C	3336	3
64550	predicted	3	5.58484698008468	enhancer	molregno	64550	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3ccc(OC(=O)C)cc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO)\C	1658	7
1273202	predicted	3	5.37114598097413	enhancer	molregno	1273202	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C4CC4)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
1273195	predicted	3	5.37114598097413	enhancer	molregno	1273195	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C4CC4)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
1273198	predicted	3	5.8875562923367	enhancer	molregno	1273198	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC=C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
1273201	predicted	3	5.8875562923367	enhancer	molregno	1273201	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC=C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
1273193	predicted	3	5.8875562923367	enhancer	molregno	1273193	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC=C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
1624476	predicted	3.05945837739313	5.04462302273412	enhancer	molregno	1624476	Cl.CC(C)[C@H](N)C(=O)OCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CO[N+](=O)[O-])C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2	9506	5
64511	predicted	3	5.0428958014979	enhancer	molregno	64511	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCNCCc3ccccc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO)\C	1658	7
1547475	predicted	4.64193651538843	4.08418509752378	inhibitor	molregno	1547475	CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc3c[nH]cn3)NC(=O)CCC4CCCCC4)[C@@H](C)O	649	2
1470672	predicted	4.34525580367635	3.41449318023761	inhibitor	molregno	1470672	CC(C)[C@@H]1CC[C@]2(COC(=O)CCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	381	2
613967	predicted	3	5.81633519757254	enhancer	molregno	613967	CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCc2ccc(F)cc2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	4
1544874	predicted	3	5.60835872560786	enhancer	molregno	1544874	CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1CC(=O)C[C@H]1C(=O)N2C(C)C=CC2=O	275	3
148500	predicted	3	5.37114598097413	enhancer	molregno	148500	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2OC)[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	3
148426	predicted	3	5.37114598097413	enhancer	molregno	148426	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc(OC)c2)[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	4
148425	predicted	3	5.37114598097413	enhancer	molregno	148425	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(OC)cc2)[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	3
613969	predicted	3	5.81633519757254	enhancer	molregno	613969	CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCc2ccccc2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	4
484606	predicted	3.2659341322696	5.1905672979686	enhancer	drug	MICROCOLIN A	CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2[C@@H](C)C=CC2=O	275	2
1096843	predicted	3.20808980489577	5.24534002632172	enhancer	molregno	1096843	CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2[C@@H](C)C=CC2=O	275	11
177633	predicted	3.38441188081147	5.1905672979686	enhancer	molregno	177633	CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2C(C)C=CC2=O	275	3
1307871	predicted	3.04808441771454	4.98666052493904	enhancer	molregno	1307871	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc2ccccc2)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C	275	59
177950	predicted	3.19221529365335	5.1905672979686	enhancer	molregno	177950	CCCCC(C)CC(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)OC(=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N2C(C)CCC2=O	275	3
1787445	predicted	3	5.13983918389152	enhancer	molregno	1787445	CCCCCCCCCCCC(=O)Nc1cccc(c1)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)N	2578	9
255205	predicted	4.4468584376355	3.04153673851871	inhibitor	drug	MERCAPTOPROPIONIC ACID	OC(=O)CCS	1611	3
1560140	predicted	4.36245585061758	3.69497975022703	inhibitor	molregno	1560140	[K+].CCOC(=S)[S-]	9218	8
1678266	predicted	4.35999969677898	3.76085822258807	inhibitor	molregno	1678266	[Na+].CCOC(=S)[S-]	9218	5
582945	predicted	4.32317754037123	2.81399208537949	inhibitor	drug	SODIUM DIMETHYLCARBAMODITHIOATE	[Na+].CN(C)C(=S)[S-]	4054	17
2072449	predicted	3.43270722701163	5.37480601482447	enhancer	molregno	2072449	CCOC(=O)N1C\C(=C/c2cn(Cc3cccc(Cl)c3)c4ccccc24)\C(=O)\C(=C\c5cn(Cc6cccc(Cl)c6)c7ccccc57)\C1	11436	3
2072448	predicted	3.40385559629592	5.37480601482447	enhancer	molregno	2072448	CCOC(=O)N1C\C(=C/c2cn(Cc3ccccc3Cl)c4ccccc24)\C(=O)\C(=C\c5cn(Cc6ccccc6Cl)c7ccccc57)\C1	11436	2
2083079	predicted	3.41828141165378	5.15070962028247	enhancer	molregno	2083079	O=C1N(N=C(c2ccc(OCCCC[P+](c3ccccc3)(c4ccccc4)c5ccccc5)cc2)c6ccccc16)c7cccs7	11555	2
231038	predicted	4.47508814189705	2.68521014928641	inhibitor	molregno	231038	CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)Cc6ccccc6)ccc5Cl	1179	3
231243	predicted	4.47508814189705	2.68521014928641	inhibitor	molregno	231243	CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5ccc(NCc6ccccc6)cc5C(F)(F)F	1179	3
297547	predicted	3.13283846490641	4.99321620701238	enhancer	molregno	297547	C[C@@]1(Cc2ccc(cc2)P(=O)(O)O)NC(=O)CC(\C=C\C[C@@H](Cc3cccc4ccccc34)CNC(=O)[C@H](CC(=O)N)NC1=O)c5ccc(CP(=O)(O)O)cc5	2325	2
609903	predicted	3.94785885176499	4.98407488439906	enhancer	drug	DIMETHYLCARACURIE V	[Cl-].[Cl-].C[N+]12CC[C@@]34[C@@H]1C[C@@H]5[C@H]6[C@@H](OCC=C5C2)N7[C@H]8[C@H]9[C@H]%10C[C@H]%11[C@@]8(CC[N+]%11(C)CC%10=CCO[C@H]9N([C@H]36)c%12ccccc4%12)c%13ccccc7%13	1186	6
136356	predicted	3.94785885176499	4.98407488439906	both	molregno	136356	[Cl-].[Cl-].C[N+]12CCC34[C@@H]1C[C@@H]5[C@H]6[C@@H](OCC=C5C2)N7[C@H]8[C@H]9[C@H]%10C[C@H]%11C8(CC[N+]%11(C)CC%10=CCO[C@H]9N([C@H]36)c%12ccccc4%12)c%13ccccc7%13	1186	2
1421813	predicted	3.04036214959476	5.18403488811374	enhancer	molregno	1421813	CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc4ccccc4)NC(=O)C5=CN(C6CCCC6)C(=O)C(=C5)c7ccccn7)c2c1	8747	3
1420876	predicted	3.14745638372774	6.05782838336809	enhancer	molregno	1420876	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]4CCC[C@H]4C(=O)O	1979	2
374320	predicted	3	5.66317546099402	enhancer	molregno	374320	OC[C@@H]1CCCN1CC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@H](Cc6ccccc6)CNC2=O	1201	2
81544	predicted	3.08336602739076	5.48144062442764	enhancer	molregno	81544	Cn1c(c(CCCCCC(=O)N(CCO)CCCC[C@H](N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O)C(=O)O)c4cc(Cl)ccc14)c5cccnc5	1182	4
388366	predicted	3.98417615319938	4.98407488439906	inhibitor	molregno	388366	[I-].[I-].C[N+]12CC[C@H]3[C@@H]1C[C@@H]4[C@H]5[C@@H](OCC=C4C2)N6[C@H]7[C@H]8[C@H]9C[C@H]%10[C@@]7(CC[N+]%10(C)CC9=CCO[C@H]8N([C@H]35)c%11ccccc%11)c%12ccccc6%12	1186	5
300147	predicted	3.08323294157181	5.0285434031082	enhancer	molregno	300147	COc1cccc(CCC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C)c1	2350	2
300168	predicted	3.12484941235771	5.0285434031082	enhancer	molregno	300168	COc1ccc(CCC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C)cc1	2350	2
300141	predicted	3.08323294157181	5.0285434031082	enhancer	molregno	300141	COc1ccccc1CCC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C	2350	2
148512	predicted	3.13643540705996	5.39199537213007	enhancer	molregno	148512	CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)N(C)CCN(C)Cc2ccccc2)C(=O)N(c3ccccc3)c4ccccc4	972	2
396704	predicted	3.39733020867521	5.52166023549458	enhancer	molregno	396704	CN1C=C(C=CC1=O)c2ccc(OCC(=O)NC\C=C\CCC(=O)OCCNC(=O)CCCCCCCCCCCCCCCSC(=O)C)cc2	3009	2
195428	predicted	3	5.285200282508	enhancer	molregno	195428	CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CCN(Cc4ccccc4)C[C@H]3C(=O)NC(C)(C)C	1164	3
116800	predicted	3.41940692102161	5.26423933622781	enhancer	molregno	116800	CCC[C@H](NC(=O)[C@@H]1C[C@@H](CCCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)[C@@H](C)CC)C(C)C)C(=O)O	275	2
1270667	predicted	3	5.78546894938863	enhancer	molregno	1270667	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc(cc2)[N+](=O)[O-])[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C4CC4)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
688975	predicted	4.34525580367635	3.34279268493456	inhibitor	molregno	688975	CC(=C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	147	3
467880	predicted	3.19221529365335	5.38235028539063	enhancer	molregno	467880	CCCCCCCCCCCCNC(=O)CS(=O)(=O)[C@@H]1O[C@H](COC(=O)C)[C@@H](O[C@@H]2O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C	3606	2
1273196	predicted	3	5.37114598097413	enhancer	molregno	1273196	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC4CC4)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
1273203	predicted	3	5.37114598097413	enhancer	molregno	1273203	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccncc2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)CC4CC4)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	2
1624478	predicted	3.0344400422685	5.0705329770786	enhancer	molregno	1624478	Cl.CC[C@H](C)[C@H](N)C(=O)OCCOC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CO[N+](=O)[O-])C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2	9506	3
628199	predicted	3.01579703313892	5.40576757953002	enhancer	drug	ALMIRAMIDE B	CC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CCCCC#C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N	3337	6
613968	predicted	3	5.77938479268059	enhancer	molregno	613968	CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCCc2ccccc2Cl)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	4
613970	predicted	3	5.77938479268059	enhancer	molregno	613970	CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCCc2ccccc2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	4
613966	predicted	3	5.24565469427058	enhancer	molregno	613966	CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCc2ccc(OC)cc2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	4
628200	predicted	3	5.23239961269678	enhancer	drug	ALMIRAMIDE C	CC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CCCCC=C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N	3337	4
1082358	actual	3	5.90799732148669	enhancer	molregno	1082358	CSCC[C@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCOCC3)n4cc(CCO)nn4	6764	5
864018	actual	3	5.05217801166507	enhancer	molregno	864018	NCCCCCc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCOCC4)nn1	6743	6
628201	predicted	3	5.23239961269678	enhancer	drug	TETRAHYDROALMIRAMIDE B	CCCCCC[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N	3337	2
1152015	predicted	4.4196146631799	3.52873330012955	inhibitor	molregno	1152015	O.O.O.O.O.O.O.O.Br.Br.Br.Br.Br.Br.Br.Br.CCN1CCCN(CC)CCN(Cc2ccc(CN3CCCN(CC)CCN(CC)CCCN(CC)CC3)cc2)CCCN(CC)CC1	187	3
1726487	predicted	3.17310978429427	5.05414322753075	enhancer	molregno	1726487	Cc1ccc(cc1C)N2C(=S)N(C(=O)\C(=C\c3cc(c4ccccc4)n(c5ccc(Cl)cc5)c3c6ccccc6)\C2=O)c7ccccc7	9590	2
715294	predicted	3.60745071479091	5.08003107509774	enhancer	molregno	715294	c1ccc(cc1)c2ccc(cc2)C(c3c([nH]c4ccccc34)c5ccccc5)c6c([nH]c7ccccc67)c8ccccc8	4632	2
231037	predicted	4.47508814189705	2.68521014928641	inhibitor	molregno	231037	CCCCC1=NN(C(=O)N1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)c4ccccc4Cl)c5cc(NC(=O)CCc6ccccc6)ccc5Cl	1179	3
1757417	predicted	3.18454915693443	5.16960709628701	enhancer	molregno	1757417	Cc1cccc(Cn2c(nc3ccccc23)c4ccc(OCC(C5CCNCC5)n6c(nc7ccccc67)c8ccccc8)cc4)c1	9815	2
1757418	predicted	3.18454915693443	5.16960709628701	enhancer	molregno	1757418	Cc1ccccc1Cn2c(nc3ccccc23)c4ccc(OCC(C5CCNCC5)n6c(nc7ccccc67)c8ccccc8)cc4	9815	2
526317	predicted	3.16578957429274	5.52817543612904	enhancer	molregno	526317	OC(=O)C(F)(F)F.O=C(N(Cc1ccccc1c2ccc(CNCCc3ccccc3)cc2)C4CCN(Cc5ccccc5)CC4)c6ccccc6	3910	5
1560357	predicted	3.0734419479186	5.29178546913129	enhancer	molregno	1560357	CN(CCN1CCCCC1)Cc2cnc(CN3C4=C(CCC4)C(=O)N=C3SCc5ccc(F)cc5)n2Cc6ccc(cc6)c7ccc(cc7)C(F)(F)F	9212	2
388367	predicted	4.6295	3.21064335401228	inhibitor	molregno	388367	[Br-].C=CC[N+]12CC[C@H]3[C@@H]1C[C@@H]4[C@H]5[C@@H](OCC=C4C2)N6[C@H]7[C@H]8[C@H]9C[C@@H]%10N(CC[C@]7%10c%11ccccc6%11)CC9=CCO[C@H]8N([C@H]35)c%12ccccc%12	1186	5
79242	predicted	3.19373995648701	6.05782838336809	enhancer	molregno	79242	CC(C)CC(NC(=O)c1ccc2ccccc2c1)[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)O	255	2
299910	predicted	3.04547846901999	5.0158988061262	enhancer	molregno	299910	CSc1ccccc1C(=C)CC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C	2350	2
300055	predicted	3.12060163648048	5.0285434031082	enhancer	molregno	300055	COc1ccccc1C(=C)CC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C	2350	2
299912	predicted	3	5.29832212164054	enhancer	molregno	299912	C[C@@H](OC(=O)C)[C@]12COCC=CC1[C@]3(C)CCC4[C@](C)([C@H](OC(=O)C)C=C(C)C4(O)CC(=C)c5ccccc5[S+](C)[O-])C3[C@H](OC(=O)C)[C@@H]2OC(=O)C	2350	2
299941	predicted	3.14415022402271	5.42889297501001	enhancer	molregno	299941	COS(=O)c1ccccc1C(=C)CC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C	2350	2
300102	predicted	3.06821770352998	5.05469344350199	enhancer	molregno	300102	C[C@@H](OC(=O)C)[C@]12COCC=CC1[C@]3(C)CCC4C(O)(CCCCc5ccccc5)C(=C[C@@H](OC(=O)C)[C@]4(C)C3[C@H](OC(=O)C)[C@@H]2OC(=O)C)C	2350	2
300142	predicted	3.25139320797522	5.0285434031082	enhancer	molregno	300142	CCOc1ccccc1CCC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C	2350	2
299942	predicted	3.08323294157181	5.0285434031082	enhancer	molregno	299942	COc1ccccc1[C@H](C)C[C@@]2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C	2350	2
298181	predicted	3.37208301854585	5.04925212535065	enhancer	molregno	298181	CC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)C(=O)N2C[C@H](C[C@H]2C(=O)NC3(CC3)C(=O)O)OCc4ccccc4	275	2
1623077	predicted	4.34525580367635	2.73034654940689	inhibitor	molregno	1623077	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCc6ccccc6	147	2
1153862	predicted	3	5.01604245512477	enhancer	molregno	1153862	CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C)C(C)C	255	2
446465	predicted	3.19221529365335	5.4995485231656	enhancer	molregno	446465	C[C@@H](C\C(=C/[C@H](C)[C@@H](OC(=O)C)[C@@H](C)\C=C/[C@H](C[C@@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C)[C@H]1C)OC(=O)C)\C)[C@@H](OC(=O)C)[C@H](C)[C@@H](OC(=O)N)[C@@H](C)\C=C/C=C	3336	2
613971	predicted	3	5.22809759716362	enhancer	molregno	613971	CC[C@H]1OC(=O)[C@H](C)[C@@H](OCC(=O)NCCc2cccc3OCOc23)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	4
1787446	predicted	3	5.0428958014979	enhancer	molregno	1787446	CCCCCCCCCCCCCC(=O)Nc1cccc(c1)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)N	2578	11
715291	predicted	3.60745071479091	5.08003107509774	enhancer	molregno	715291	C1c2ccccc2c3cc(ccc13)C(c4c([nH]c5ccccc45)c6ccccc6)c7c([nH]c8ccccc78)c9ccccc9	4631	2
585566	predicted	3.07597032437384	5.08003107509774	enhancer	molregno	585566	Cc1cccc(c1)N2C(=O)c3cc(ccc3N=C2c4ccccc4)c5ccc6N=C(N(C(=O)c6c5)c7cccc(C)c7)c8ccccc8	4108	3
282823	predicted	3.01683732173718	5.07840760478815	enhancer	molregno	282823	CC(=O)Nc1cccc(c1)S(=O)(=O)c2cccc(NC(=O)c3ccccc3SSc4ccccc4C(=O)Nc5cccc(c5)S(=O)(=O)c6cccc(NC(=O)C)c6)c2	1076	2
246240	predicted	3.29004826639051	5.07142125184161	enhancer	molregno	246240	OC(=O)c1ccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2ccc(C(=O)O)c(O)c2O)C(=O)c3ccc(C(=O)O)c(O)c3O)C(=O)c4ccc(C(=O)O)c(O)c4O)c(O)c1O	878	3
1288073	predicted	3.090207691843	5.37480601482447	enhancer	molregno	1288073	C(CP(CCP(c1ccccc1)c2ccccc2)c3ccccc3)P(CCP(c4ccccc4)c5ccccc5)c6ccccc6	1690	8
109171	predicted	3.08345514782961	5.37480601482447	enhancer	molregno	109171	C(CP(c1ccccc1)c2ccccc2)P(CCP(c3ccccc3)c4ccccc4)CCP(c5ccccc5)c6ccccc6	1690	2
1547509	predicted	4.32479188964472	4.05594846310391	inhibitor	molregno	1547509	C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](COCc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc4c[nH]cn4)NC(=O)OCc5ccccc5)C(=O)N	1201	3
1420736	predicted	3.14745638372774	6.43765460432195	enhancer	molregno	1420736	CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]5CCC[C@H]5C(=O)O	1253	2
79155	predicted	3.04628357275927	6.4044982130033	enhancer	molregno	79155	CC(C)CC(NC(=O)Cc1cccc2ccccc12)[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)O	255	2
64537	predicted	3.4382679604307	5.01511644221972	enhancer	molregno	64537	CC(C)C[C@H](NC(=O)C(O)c1cccc2ccccc12)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O	255	3
79308	predicted	3.03463281583321	5.01511644221972	enhancer	molregno	79308	CC(C)CC(NC(=O)C(O)c1cccc2ccccc12)[C@@H](O)CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)O	255	2
299911	predicted	3.04547846901999	5.62120480123434	enhancer	molregno	299911	CCSc1ccccc1C(=C)CC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C	2350	2
116867	predicted	4.3401332562296	5.14310521505811	enhancer	molregno	116867	CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)[C@@H](C)CC)C(C)C)OCc2ccc3ccccc3c2)C(=O)O	275	2
116866	predicted	4.3401332562296	5.14310521505811	enhancer	molregno	116866	CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)[C@@H](C)CC)C(C)C)OCc2cccc3ccccc23)C(=O)O	275	2
299972	predicted	3.08323294157181	5.0285434031082	enhancer	molregno	299972	CC[C@H](CC1(O)C2CC[C@@]3(C)C4C=CCOC[C@]4([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C3[C@@]2(C)[C@H](OC(=O)C)C=C1C)c5ccccc5OC	2350	2
299944	predicted	3.08323294157181	5.0285434031082	enhancer	molregno	299944	CCOc1ccccc1[C@H](C)CC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C	2350	2
148511	predicted	3.14787477970013	5.79877344354622	enhancer	molregno	148511	CCCCCN(CCCCC)C(=O)N1CCN([C@@H](C1)C(=O)N(C)CCN(C)Cc2cc(C)cc(C)c2)C(=O)N(c3ccccc3)c4ccccc4	972	2
1978366	predicted	4.43310846877376	3.85822197926328	inhibitor	molregno	1978366	CC1(C)C2(CCC2)[C@@]13C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c4cnccn4)C5CCCCC5)C6CCOCC6)C(=O)N[C@@]7(C[C@H]7C=C)C(=O)NS(=O)(=O)N8CCCC8	507	3
1543216	predicted	3.45190062078711	5.54038452243238	enhancer	molregno	1543216	C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC(=O)OC[C@H]3O[C@H](C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]3O[C@@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)O[C@@H]5O[C@@]6(C)CC[C@@H]1[C@@]25OO6	381	2
396705	predicted	3.31196554549532	5.52166023549458	enhancer	molregno	396705	CN1C=C(C=CC1=O)c2ccc(OCC(=O)NC\C=C\CCC(=O)OCCOCCNC(=O)CCCCCCCCCCCCCCCSC(=O)C)cc2	3009	2
82798	predicted	4.34525580367635	3.19939169432847	inhibitor	molregno	82798	CC(=C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12	147	2
1595291	predicted	3	5.39432238662233	enhancer	molregno	1595291	CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@@H](C)O3)[C@H]([C@H]2O)N(C)C)OC(=O)C	50	2
8766	predicted	4.35669517631652	3.45849746559462	inhibitor	molregno	8766	CC(CNC(=O)CCCCCCCNC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C)C(=O)O	1642	2
1949474	predicted	3.08077436600871	5.48351726384675	enhancer	molregno	1949474	CCCCCCCCCCCCOC[C@H]1O[C@@H](C[C@@H](OCCCCCCCCCCCC)[C@H]1OCCCCCCCCCCCC)OO	639	2
1491235	predicted	3	5.08003107509774	enhancer	molregno	1491235	O=C1N(Cc2ccccc2)c3ccccc3/C/1=N/c4ccc(Cc5ccc(cc5)\N=C\6/C(=O)N(Cc7ccccc7)c8ccccc68)cc4	4379	13
1491127	predicted	3	5.08003107509774	enhancer	molregno	1491127	O=C1N(Cc2ccccc2)c3ccccc3/C/1=N\c4cccc(Cc5cccc(c5)\N=C/6\C(=O)N(Cc7ccccc7)c8ccccc68)c4	4379	11
715293	predicted	3.60745071479091	5.08003107509774	enhancer	molregno	715293	CCn1c2ccccc2c3cc(ccc13)C(c4c([nH]c5ccccc45)c6ccccc6)c7c([nH]c8ccccc78)c9ccccc9	4631	2
1836327	predicted	3.08655489214714	5.10980875961852	enhancer	molregno	1836327	[I-].C(CN1\C(=C\C=C\c2sc3c4ccccc4ccc3[n+]2CCCc5ccccc5)\Sc6c1ccc7ccccc67)Cc8ccccc8	10030	5
410382	predicted	3.09451209070073	5.06610937739131	enhancer	molregno	410382	COc1cc(O)c2C(=O)C=C(Oc2c1)c3ccc(OC)c(c3)c4c(O[C@@]5(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O5)[C@H](O)[C@H](O)CO)C(=O)O)cc(O)c6C(=O)C=C(Oc46)c7ccc(O)cc7	3068	2
55	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	55	C1CCCCCNc2cc[n+](Cc3ccc4c(Cc5cc(C[n+]6ccc(NCCCC1)c7ccccc67)ccc45)c3)c8ccccc28	497	2
51	predicted	3.36353054701796	5.11066830681422	enhancer	drug	UCL-1530	C1CCCCCNc2cc[n+](Cc3ccc(Cc4ccc(C[n+]5ccc(NCCCC1)c6ccccc56)cc4)cc3)c7ccccc27	445	4
349512	predicted	3.1661316232413	5.34566173519486	enhancer	molregno	349512	CN(C)c1ccc2cc3C(=O)N(CC(NC(=O)[C@H](CCC(=O)O)NC(=O)C4Cc5ccccc5C(N4)C(=O)[C@@H](N)Cc6c(C)cc(O)cc6C)C(=O)N)C(=O)c3cc2c1	2678	3
1420880	predicted	3	5.27543636510463	enhancer	molregno	1420880	CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(=O)O)NC(=O)C	1979	2
419591	predicted	3	5.13764765388808	enhancer	molregno	419591	NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)c4cccc(n4)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC1=O)C(=O)N	1201	5
1594232	predicted	4.3401332562296	3.58357859000131	inhibitor	molregno	1594232	CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc3cccc(OCCCO2)c3)[C@@H]4CC[C@@H](CC4)C(=O)O)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c5ccccc5	275	2
1594925	predicted	4.3401332562296	3.58357859000131	inhibitor	molregno	1594925	CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc3cccc(OCCCO2)c3)[C@@H]4CC[C@H](CC4)C(=O)O)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c5ccccc5	275	2
299974	predicted	3.08323294157181	5.0285434031082	enhancer	molregno	299974	COc1ccccc1[C@H](CC=C)CC2(O)C3CC[C@@]4(C)C5C=CCOC[C@]5([C@@H](C)OC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)C4[C@@]3(C)[C@H](OC(=O)C)C=C2C	2350	2
263769	predicted	4.297625	4.39708792574765	inhibitor	molregno	263769	CCCC[C@H](NC(=O)[C@H](Cc1ccsc1)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(C)(C)C)C(=O)C(=O)N	1253	2
341639	predicted	3	5.26650748338054	enhancer	molregno	341639	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)\C(=N\OCC(=O)N3CCN(CC3)c4ccccc4)\C=C\C(=C\C1CO)\C	2627	5
1725768	predicted	3.09256714551855	5.53420140435789	enhancer	molregno	1725768	CCCCNC(=O)CN([C@H](C[C@@H](OC(=O)C)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(=O)O)Cc2ccccc2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC	300	3
1744542	predicted	3.09497621502603	5.33037368392084	enhancer	molregno	1744542	CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@@H]3OC)[C@H](O)[C@H]2N(C)C	50	3
1744541	predicted	3.08749096521029	5.33037368392084	enhancer	molregno	1744541	CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@@H]3OC)[C@H](OC(=O)C)[C@H]2N(C)C	50	3
1744543	predicted	3.00529073961087	5.33037368392084	enhancer	molregno	1744543	CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)[C@H](OC(=O)C)[C@H]2N(C)C	50	3
466078	predicted	3.10131079809562	5.28215407838558	enhancer	molregno	466078	CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC(=O)C)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@H]1OC	50	6
1221207	actual	3	5.12240640009291	enhancer	molregno	1221207	NCCCCCc1cn(nn1)[C@H](CCC(=O)O)C(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCOCC4	6764	3
342747	predicted	3	5.2095645578473	enhancer	molregno	342747	CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)N	2635	4
1024342	actual	3	5.45425837176016	enhancer	molregno	1024342	CC[C@H](C)[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C)n2cc(CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn2	6006	4
1787447	predicted	3	4.98975852563022	enhancer	molregno	1787447	CCCCCCCCCCCCCCCC(=O)Nc1cccc(c1)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)N	2578	9
563324	predicted	4.52170377786726	4.37612159825095	both	molregno	563324	CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(=O)([O-])OC1CC[N+](C)(C)CC1	3819	2
46449	predicted	3.78368482009697	5.37480601482447	enhancer	molregno	46449	Fc1cccc(F)c1c2c3C=Cc(n3)c(c4c(F)cccc4F)c5ccc([nH]5)c(c6C=Cc([nH]6)c(c7c(F)cccc7F)c8ccc2n8)c9c(F)cccc9F		2
47167	predicted	3.69712992794983	5.37480601482447	enhancer	molregno	47167	Fc1ccccc1c2c3C=Cc(n3)c(c4ccccc4F)c5ccc([nH]5)c(c6C=Cc([nH]6)c(c7ccccc7F)c8ccc2n8)c9ccccc9F		2
1547619	predicted	3.78368482009697	5.08003107509774	enhancer	molregno	1547619	[Zn+2].C1=Cc2nc1c(c3C=Cc([n-]3)c(c4ccccc4)c5ccc(n5)c(c6ccccc6)c7ccc([n-]7)c2c8ccccc8)c9ccccc9		2
232235	predicted	3.67437745920135	5.08003107509774	enhancer	drug	TETRAPHENYLPORPHYRIN	C1=Cc2nc1c(c3C=Cc([nH]3)c(c4ccccc4)c5ccc([nH]5)c(c6ccccc6)c7ccc(n7)c2c8ccccc8)c9ccccc9		3
715289	predicted	3.11120071479091	5.08003107509774	enhancer	molregno	715289	Clc1ccc(cc1)c2nn(cc2C(c3c([nH]c4ccccc34)c5ccccc5)c6c([nH]c7ccccc67)c8ccccc8)c9ccccc9	2815	2
232011	predicted	3.2596646764414	5.18035612669695	enhancer	molregno	232011	C[n+]1ccc(cc1)c2c3C=Cc([nH]3)c(c4C=Cc(n4)c(c5ccccc5)c6ccc(n6)c(c7ccccc7)c8ccc2[nH]8)c9ccccc9		2
138543	predicted	3.46451889840086	5.18035612669695	enhancer	molregno	138543	[I-].[I-].C[n+]1ccc(cc1)c2c3C=Cc([nH]3)c(c4ccccc4)c5ccc([nH]5)c(c6C=Cc(n6)c(c7ccccc7)c8ccc2n8)c9cc[n+](C)cc9		2
232479	predicted	3.2596646764414	5.18035612669695	enhancer	molregno	232479	C[n+]1ccc(cc1)c2c3C=Cc([nH]3)c(c4ccccc4)c5ccc([nH]5)c(c6C=Cc(n6)c(c7ccccc7)c8ccc2n8)c9cc[n+](C)cc9		2
232012	predicted	3.2596646764414	5.18035612669695	enhancer	molregno	232012	C[n+]1ccc(cc1)c2c3C=Cc([nH]3)c(c4C=Cc(n4)c(c5ccccc5)c6ccc([nH]6)c(c7cc[n+](C)cc7)c8ccc2n8)c9ccccc9		2
109558	predicted	3.08626136811914	5.37480601482447	enhancer	molregno	109558	CC(CCP(c1ccccc1)c2ccccc2)(CCP(c3ccccc3)c4ccccc4)CCP(c5ccccc5)c6ccccc6	1687	2
49	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	49	C1CCCCCNc2cc[n+](Cc3ccc(\C=C/c4ccc(C[n+]5ccc(NCCCC1)c6ccccc56)cc4)cc3)c7ccccc27	445	4
136355	predicted	3.91375	5.50443941558712	enhancer	molregno	136355	[Br-].[Br-].C#CC[N+]12CCC34[C@@H]1C[C@@H]5[C@H]6[C@@H](OCC=C5C2)N7[C@H]8[C@H]9[C@H]%10C[C@H]%11C8(CC[N+]%11(CC#C)CC%10=CCO[C@H]9N([C@H]36)c%12ccccc4%12)c%13ccccc7%13	1186	2
50	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	50	C1CCCCCNc2cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(NCCCC1)c6ccccc56)cc4)cc3)c7ccccc27	445	4
225130	predicted	3.17310978429427	5.15070962028247	enhancer	molregno	225130	Cc1ccc2c(Cc3cc(C[n+]4ccc(NCCCCCCCCCCNc5cc[n+](C)c6ccccc56)c7ccccc47)ccc23)c1	497	4
138544	predicted	3.33750738369195	5.08300533735497	enhancer	molregno	138544	[I-].[I-].CCC1=C(C)c2nc1cc3[nH]c(C(=C3CC)C)c(c4cc[n+](C)cc4)c5[nH]c(cc6nc(c(C)c6CC)c2c7cc[n+](C)cc7)c(CC)c5C		2
201724	predicted	3.17310978429427	5.15070962028247	enhancer	molregno	201724	Cc1cc(NCCCCCCCCCCNc2cc(C)[n+](Cc3ccccc3)c4ccccc24)c5ccccc5[n+]1Cc6ccccc6	445	4
609902	predicted	3.98206360033722	5.49765548635623	enhancer	drug	DIALLYLCARACURIE V	[Br-].[Br-].C=CC[N+]12CC[C@@]34[C@@H]1C[C@@H]5[C@H]6[C@@H](OCC=C5C2)N7[C@H]8[C@H]9[C@H]%10C[C@H]%11[C@@]8(CC[N+]%11(CC=C)CC%10=CCO[C@H]9N([C@H]36)c%12ccccc4%12)c%13ccccc7%13	1186	6
136095	predicted	3.91375	5.57840479854055	enhancer	molregno	136095	[Br-].[Br-].C=CC[N+]12CCC34[C@@H]1C[C@@H]5[C@H]6[C@@H](OCC=C5C2)N7[C@H]8[C@H]9[C@H]%10C[C@H]%11C8(CC[N+]%11(CC=C)CC%10=CCO[C@H]9N([C@H]36)c%12ccccc4%12)c%13ccccc7%13	1186	2
1420755	predicted	3.19373995648701	5.01359053004996	enhancer	molregno	1420755	CNC(=O)[C@@H](Cc1c[nH]c2cc(Cl)ccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccc(cc4)C(O)P(=O)(O)O)NC(=O)[C@H]5CCCC[C@@H]5C(=O)O	1253	2
388368	predicted	3.19645451880027	5.35842503313536	enhancer	molregno	388368	[Br-].[Br-].C=CC[N+]12CC[C@H]3[C@@H]1C[C@@H]4[C@H]5[C@@H](OCC=C4C2)N6[C@H]7[C@H]8[C@H]9C[C@H]%10[C@@]7(CC[N+]%10(CC=C)CC9=CCO[C@H]8N([C@H]35)c%11ccccc%11)c%12ccccc6%12	1186	2
136096	predicted	4.01989805086087	5.57840479854055	enhancer	molregno	136096	[Cl-].[Cl-].CCC[N+]12CCC34[C@@H]1C[C@@H]5[C@H]6[C@@H](OCC=C5C2)N7[C@H]8[C@H]9[C@H]%10C[C@H]%11C8(CC[N+]%11(CCC)CC%10=CCO[C@H]9N([C@H]36)c%12ccccc4%12)c%13ccccc7%13	1186	2
116780	predicted	4.3401332562296	5.14310521505811	enhancer	molregno	116780	CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3)C(=O)O)OCc4cccc5ccccc45	275	2
1521851	predicted	3.49625	6.07792961938426	enhancer	drug	ALBATRELIN F	CC(=CCC\C(=C\CC\C(=C\CC12C(=O)C=C(C)C(=O)C1(O)Oc3c4C=C[C@@](C)(CC\C=C(/C)\CCC=C(C)C)Oc4c(O)c(C)c23)\C)\C)C	9104	4
263755	predicted	4.297625	4.39708792574765	both	molregno	263755	CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)c2ccccc2)C(=O)C(=O)N	1966	2
409506	predicted	3.21939839997677	5.00475479172703	enhancer	molregno	409506	CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C(N5CCOCC5)C(=O)c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)NCCN(C)C)[C@@H]1C)\C	1568	4
349616	predicted	3.25186286435296	5.15136128956982	enhancer	molregno	349616	CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O	1979	2
609315	predicted	3.01421214316686	5.12787543312672	enhancer	molregno	609315	CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(=O)O[C@@H](C(C)C)C(=O)N2[C@@H](Cc3ccccc3)C(=CC2=O)OC)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C	300	7
64136	predicted	3	5.16641050636095	enhancer	molregno	64136	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3ccccc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@H]4OC)\C	1658	7
64047	predicted	3	5.41929566859909	enhancer	molregno	64047	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3cccnc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
1744529	predicted	3.00529073961087	5.33037368392084	enhancer	molregno	1744529	CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@@H]3OC)[C@H](OC(=O)CC)[C@H]2N(C)C	50	4
1744526	predicted	3.09497621502603	5.33037368392084	enhancer	molregno	1744526	CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2OC(=O)C)N(C)C)OC(=O)C	50	4
1145335	predicted	3	5.12818097345197	enhancer	molregno	1145335	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCc4ccccc4)\[C@H](C)[C@@H](O)[C@]1(C)O	305	4
348719	predicted	3.74720249154482	5.08003107509774	enhancer	molregno	348719	COc1cccc(c1)c2c3C=Cc([nH]3)c(c4C=Cc(n4)c(c5ccccc5)c6ccc([nH]6)c(c7ccccc7)c8ccc2n8)c9ccccc9		2
348718	predicted	3.74720249154482	5.08003107509774	enhancer	molregno	348718	COc1ccc(cc1)c2c3C=Cc([nH]3)c(c4C=Cc(n4)c(c5ccccc5)c6ccc([nH]6)c(c7ccccc7)c8ccc2n8)c9ccccc9		2
630720	predicted	3.31129705403392	5.20390097606816	enhancer	molregno	630720	F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.C=C[n+]1ccc(cc1)c2cc[n+](Cc3cc(C[n+]4ccc(cc4)c5cc[n+](C=C)cc5)cc(C[n+]6ccc(cc6)c7cc[n+](C=C)cc7)c3)cc2	4387	4
162472	predicted	3.22661254530838	4.98284159111871	enhancer	molregno	162472	CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN3CC[C@H](NC(=O)CCc4ccc(OS(=O)(=O)O)cc4)C3=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N	1330	3
447610	predicted	3.9905	5.00338039161616	enhancer	molregno	447610	CC[C@H](C)[C@H](NC(=O)c1cc(Cc2ccc(O)cc2)cc(NC(=O)[C@@H](N)C(C)C)c1)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N4CCC[C@H]4C(=O)N[C@@H](Cc5ccccc5)C(=O)O	3609	3
1154096	predicted	3	5.28149584998012	enhancer	molregno	1154096	CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)c3ccc(cc3)c4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)O	414	2
1623078	predicted	4.35669517631652	3.83082848701567	inhibitor	molregno	1623078	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)OCc6ccccc6	147	2
1326321	predicted	3	5.05354156428325	enhancer	molregno	1326321	COC1=CC(=O)N(C1Cc2ccccc2)C(=O)C(OC(=O)C3CCCN3C(=O)C4CCCN4C(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C)C(C)C	300	74
1798757	predicted	3	5.05354156428325	enhancer	molregno	1798757	COC1=CC(=O)N([C@@H]1Cc2ccccc2)C(=O)[C@H](OC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C	300	5
1798756	predicted	3	5.05354156428325	enhancer	molregno	1798756	COC1=CC(=O)N([C@H]1Cc2ccccc2)C(=O)[C@H](OC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C	300	5
55671	predicted	3	5.05630591514083	enhancer	drug	DOLASTATIN 15	COC1=CC(=O)N([C@H]1Cc2ccccc2)C(=O)[C@@H](OC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C	300	14
64582	predicted	3	5.45996729780843	enhancer	molregno	64582	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3ccc(cc3)[N+](=O)[O-])C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
63660	predicted	3	5.57754815770006	enhancer	molregno	63660	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCSc3ccccc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
64299	predicted	3	5.34048512126253	enhancer	molregno	64299	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3ccccc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	26
63759	predicted	3	5.41929566859909	enhancer	molregno	63759	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOS(=O)c3ccccc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	6
1737190	predicted	3.00529073961087	5.24581304226005	enhancer	molregno	1737190	CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](OC(=O)C)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@@H]3OC)[C@H](OC(=O)C)[C@H]2N(C)C	50	3
621723	predicted	3.01298190737852	5.20464006402829	enhancer	drug	MIOCAMYCIN	CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC(=O)C)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)C)[C@@H](OC(=O)CC)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@H]1OC	50	6
279389	predicted	3	5.64963004877259	enhancer	molregno	279389	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC\C=N\Oc4ccccc4	305	5
1787448	predicted	3	4.98975852563022	enhancer	molregno	1787448	CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(c1)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)NC(CCCN)C(=O)N	2578	9
224376	predicted	4.34525580367635	4.25821314202714	inhibitor	molregno	224376	CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)NC(CCC(=O)O)C(=O)OC	340	3
225801	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	225801	C1Nc2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5ccc(NCc6ccc(cc6)c7ccc1cc7)c8ccccc58)cc4)c9ccccc29	619	4
321818	predicted	3.14595953100277	5.15070962028247	enhancer	molregno	321818	[Br-].[Br-].C(Cc1ccc(C[n+]2ccc(Nc3ccccc3)c4ccccc24)cc1)c5ccc(C[n+]6ccc(Nc7ccccc7)c8ccccc68)cc5	2501	3
201723	predicted	3.17310978429427	5.15070962028247	enhancer	molregno	201723	Cc1cc(NCCCCCCCCCCCCNc2cc(C)[n+](Cc3ccccc3)c4ccccc24)c5ccccc5[n+]1Cc6ccccc6	445	4
59481	predicted	3.1661316232413	5.20870673060076	enhancer	molregno	59481	CN(Cc1ccccn1)C(=O)[C@H]2[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](O)[C@H](Cc4ccccc4)NC(=O)[C@H]5[C@H](C(=O)N(C)Cc6ccccn6)C5(C)C)C2(C)C	8	2
1763592	predicted	4.34473339015527	4.19348062934692	inhibitor	molregno	1763592	CCCN(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)[C@@H](C)CC)C(C)C)OCc2ccccc2)C(=O)NCc3ccc4OCOc4c3	275	2
65840	predicted	3.5104783072648	5.05500265277794	enhancer	molregno	65840	CC[C@H](C)[C@H](NC(=O)[C@H](CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)C(C)C)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N	1484	2
360578	predicted	4.34525580367635	3.32786569192115	inhibitor	molregno	360578	CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(OCCCCCCN(c2ccc(cc2)C(=O)O)c3ccc(cc3)C(=O)O)c1	2769	7
64461	predicted	3.11258201953293	5.10536641903111	enhancer	molregno	64461	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN4C(=O)c5ccccc5C4=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO)\C	1658	3
64100	predicted	3	5.43685276570605	enhancer	molregno	64100	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3ccc(C=O)cc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
64491	predicted	3	5.23409387293337	enhancer	molregno	64491	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3ccc(CO)cc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	6
64167	predicted	3	5.43685276570605	enhancer	molregno	64167	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3ccc(OC)cc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
63758	predicted	3	5.43685276570605	enhancer	molregno	63758	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCS(=O)(=O)c3ccc(C)cc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
63760	predicted	3	5.23564020517784	enhancer	molregno	63760	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOS(=O)(=O)c3ccc(C)cc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
1744539	predicted	3.00529073961087	5.24581304226005	enhancer	molregno	1744539	CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC(=O)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2OC(=O)C)N(C)C)OC(=O)C	50	3
1012425	actual	3	5.01737409606942	enhancer	molregno	1012425	Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H]([C@@H](C)CC)n4cc(nn4)[C@@H](N)CC(C)C)n5cc(nn5)[C@@H](N)CC(C)C	6334	9
510301	predicted	3	5.35041079239122	enhancer	drug	VIRIDAMIDE A	CC[C@H](C)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CCCC(CCCC#C)OC)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)OC	139	4
226492	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	226492	C1Nc2cc[n+](Cc3ccc4c(Cc5cc(C[n+]6ccc(NCc7ccc(cc7)c8ccc1cc8)c9ccccc69)ccc45)c3)c%10ccccc2%10	910	4
564800	predicted	3.0247299691849	5.55375569155475	enhancer	molregno	564800	Cc1ccc(cc1)N2N=C(C(c3ccc(F)cc3)C24CCC5(C(C(=NN5c6ccc(C)cc6)c7ccccc7)c8ccc(F)cc8)C4=O)c9ccccc9	3798	7
226388	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	226388	C1Nc2cc[n+](Cc3ccc(Cc4ccc(C[n+]5ccc(NCc6ccc(cc6)c7ccc1cc7)c8ccccc58)cc4)cc3)c9ccccc29	619	5
225152	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	225152	C1Nc2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5ccc(NCc6ccc(Cc7ccc1cc7)cc6)c8ccccc58)cc4)c9ccccc29	619	5
225152	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	225152	C1Nc2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5ccc(NCc6ccc(Cc7ccc1cc7)cc6)c8ccccc58)cc4)c9ccccc29	619	5
559489	predicted	3.12364984592448	5.55375569155475	enhancer	molregno	559489	Cc1ccc(cc1)N2N=C(C(c3ccccc3)C24CCC5(C(C(=NN5c6ccc(C)cc6)c7ccccc7)c8ccccc8)C4=O)c9ccccc9	3798	7
2036112	predicted	3.18600772583528	5.04798962695685	enhancer	molregno	2036112	Cn1cc(C(=O)Nc2ccc(NCCN3CCCCC3)nc2)c4cccc(CN5CC6N(N(CC=C)CC(=O)N6C(Cc7ccc(O)cc7)C5=O)C(=O)NCc8ccccc8)c14	1157	2
642681	predicted	3.38266765691081	5.14566871611136	enhancer	molregno	642681	N.CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N	1330	3
162474	predicted	3.39840800493663	5.13440082353371	enhancer	molregno	162474	CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CCc3ccc(OS(=O)(=O)O)cc3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N	1330	3
163216	predicted	3.38281357577192	5.1020334357445	enhancer	molregno	163216	CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N	1330	3
225472	predicted	3.37299551948793	5.58968178271102	enhancer	molregno	225472	CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc4ccccc4)C(=O)N	1330	3
225434	predicted	3.37729424723143	5.1591551276902	enhancer	molregno	225434	CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N	1330	3
122439	predicted	3.37299551948793	5.16994425695327	enhancer	molregno	122439	CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N	1330	3
1154633	predicted	3.37299551948793	5.16994425695327	enhancer	molregno	1154633	CC[C@H](C)[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N	1330	3
1569622	predicted	3	5.04690132809048	enhancer	molregno	1569622	COC(=O)CNC(=O)C(CC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)N(CCC[C@H]5O[C@@H]6O[C@@]7(C)CC[C@H]8[C@H](C)CC[C@@H]([C@H]5C)[C@@]68OO7)C(=O)c9ccccc9	9273	4
62840	predicted	3	5.23564020517784	enhancer	molregno	62840	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN3C(=O)c4ccccc4C3=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)\C	1658	9
63937	predicted	3	5.43685276570605	enhancer	molregno	63937	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2OC(=O)C)N(C)C)[C@@H](CCOc3ccccc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	2
64344	predicted	3.01322684902717	5.21858761473874	enhancer	molregno	64344	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3ccc(OC(=O)C)cc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
8873	predicted	4.31583403087875	3.58454996850172	inhibitor	chemblDrug	AMPHOTERICIN B	C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O	50	200
8873	predicted	4.31583403087875	3.58454996850172	inhibitor	chemblDrug	AMPHOTERICIN B	C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O	50	200
472060	predicted	4.30708690346971	3.32312609542076	inhibitor	molregno	472060	C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@H]3O[C@@H](C)[C@H](O)[C@@H](N)[C@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O	50	6
64161	predicted	3.01322684902717	5.05043840951212	enhancer	molregno	64161	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCNc3ccc(OC(=O)C)cc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
64250	predicted	3.01322684902717	5.34048512126253	enhancer	molregno	64250	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOCCc3ccccc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
1614518	predicted	4.45033013320171	3.72930646560109	inhibitor	molregno	1614518	O.C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O	50	3
444572	predicted	4.2947573331453	3.4081884340381	inhibitor	molregno	444572	C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O	50	10
444572	predicted	4.2947573331453	3.4081884340381	inhibitor	molregno	444572	C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O	50	10
64168	predicted	3	5.43685276570605	enhancer	molregno	64168	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3cccc(c3)N(C)C)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	7
357082	predicted	4.34525580367635	3.51813797620463	inhibitor	molregno	357082	CC(C)(CC(=O)O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]4C5=CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)NCCCCCCCCCCC(=O)O)C1(C)C	2737	2
1513159	predicted	3.01683732173718	5.20039000713562	enhancer	drug	MANZAMENONE N	CCCCCCCCCCCCCCCC[C@@H]1[C@@H](C(=O)OC)C(=O)C2=C1C(=C(CCCCCCCCCCCCCCCC)CC2C(=O)OC)C(=O)OC	9061	9
248590	predicted	3.10027871695993	6.10087781647544	enhancer	molregno	248590	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)c1ccc(cc1)C(=O)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	1410	2
248090	predicted	3.10027871695993	6.10087781647544	enhancer	molregno	248090	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)c1ccc(cc1)C(=O)C(C)(C)C	1410	2
248858	predicted	3.09934560229789	6.06175499546906	enhancer	molregno	248858	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCc1ccc(cc1)C(=O)C(C)(C)C	1410	2
458999	predicted	3.25007828932839	5.37480601482447	enhancer	molregno	458999	C(CCCOc1ccc(cc1)C#Cc2ccccc2C#Cc3ccccn3)CCOc4ccc(cc4)C#Cc5ccccc5C#Cc6ccccn6	3431	49
368108	predicted	3.01683732173718	5.08003107509774	enhancer	molregno	368108	CCn1c(c2ccccc2)c(C(c3cn(nc3c4ccc(Br)cc4)c5ccccc5)c6c(c7ccccc7)n(CC)c8ccccc68)c9ccccc19	2815	3
368107	predicted	3.01731097842943	5.08003107509774	enhancer	molregno	368107	CCn1c(c2ccccc2)c(C(c3cn(nc3c4ccc(Cl)cc4)c5ccccc5)c6c(c7ccccc7)n(CC)c8ccccc68)c9ccccc19	2815	5
226387	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	226387	C1Nc2cc[n+](Cc3ccc(Cc4ccc(C[n+]5ccc(NCc6ccc(Cc7ccc1cc7)cc6)c8ccccc58)cc4)cc3)c9ccccc29	619	5
1425037	predicted	3.04628357275927	5.26092752477786	enhancer	molregno	1425037	COc1cc(ccc1OC(=O)c2cccs2)[C@@H]3[C@](NC(=O)c4ccc(NC(=O)CO)cc4)([C@H](c5ccc(OC(=O)c6cccs6)c(OC)c5)[C@@]3(NC(=O)c7ccc(NC(=O)CO)cc7)C(=O)O)C(=O)O	8779	2
322174	predicted	3.21680354249858	4.98178999716974	enhancer	molregno	322174	[Br-].[Br-].CN(c1ccc(Cl)cc1)c2cc[n+](Cc3cccc(c3)c4cccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c7ccc(N)c(C)c57)c4)c8c(C)c(N)ccc28	2502	2
322176	predicted	3.21680354249858	4.98178999716974	enhancer	molregno	322176	[Br-].[Br-].CN(c1ccc(Cl)cc1)c2cc[n+](Cc3ccc(cc3)c4ccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c7ccc(N)c(C)c57)cc4)c8c(C)c(N)ccc28	2502	3
2036000	predicted	3.18600772583528	5.05669060585576	enhancer	molregno	2036000	CC(=O)CCNCCCC(=O)Nc1ccc(cc1)c2cn(C)c3c(CN4C[C@@H]5N(N(CC=C)CC(=O)N5[C@@H](Cc6ccc(O)cc6)C4=O)C(=O)NCc7ccccc7)cccc23	1157	2
571806	predicted	3	4.99348871660685	enhancer	molregno	571806	CCC(=O)OCOC(=O)[C@H]1CCC(=O)N\C(=C\C)\C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](\C=C\C(=C\[C@H](C)[C@H](Cc2ccccc2)OC)\C)[C@H](C)C(=O)N1)C(=O)OCOC(=O)CC	3999	3
512767	predicted	3	5.43303522011332	enhancer	molregno	512767	CCOC(=O)[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)CN(C)CCC[C@H](C\C=C\c4cccnc4)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)[C@H](O)[C@H]2N(C)C	50	6
1744540	predicted	3	5.18873210249644	enhancer	molregno	1744540	CCC(=O)O[C@H]1\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(=O)C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@@H](CC=O)C[C@H]1C	50	3
632101	predicted	3	5.01282396532099	enhancer	molregno	632101	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@@H](C)c3ccc(cc3)[N+](=O)[O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O	305	5
632102	predicted	3	5.01282396532099	enhancer	molregno	632102	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@H](C)c3ccc(cc3)[N+](=O)[O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O	305	5
632115	predicted	3	5.33460520852224	enhancer	molregno	632115	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cncc(c3)[N+](=O)[O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	5
2078644	predicted	4.04436374987447	5.15070962028247	enhancer	molregno	2078644	OC(Cn1cc(\C=C\2/C(=O)N(c3ccccc23)c4c(Cl)cccc4Cl)c5ccccc15)Cn6cc(\C=C\7/C(=O)N(c8ccccc78)c9c(Cl)cccc9Cl)c%10ccccc6%10	11499	2
225837	predicted	3.34621956858853	5.10649148960294	enhancer	molregno	225837	C1Nc2cc[n+](Cc3ccc(\C=C/c4ccc(C[n+]5ccc(NCc6ccc(Cc7ccc1cc7)cc6)c8ccccc58)cc4)cc3)c9ccccc29	619	4
140472	predicted	3.26930876491535	6.18879774044891	enhancer	molregno	140472	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](NC(=O)C)C(c1ccccc1)c2ccccc2)[C@@H](C)CC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O	1253	4
154737	predicted	3.23089114148377	6.18879774044891	enhancer	molregno	154737	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)C)C(c1ccccc1)c2ccccc2)[C@@H](C)CC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O	1253	3
155709	predicted	3.23089114148377	6.18879774044891	enhancer	molregno	155709	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C)C(c1ccccc1)c2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O	1253	3
156021	predicted	3.23089114148377	6.18879774044891	enhancer	molregno	156021	CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C)C(c1ccccc1)c2ccccc2)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O	1253	3
492446	predicted	3.15297664606195	5.35681411633115	enhancer	molregno	492446	CC(C)C[C@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)OCC1c2ccccc2c3ccccc13)C(=O)N[C@@H](Cc4ccc(O)c(CCC(=O)O)c4)C(=O)N[C@@](C)(CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N	506	3
63936	predicted	3	5.35769052391959	enhancer	molregno	63936	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](OC(=O)C)[C@@H]([C@H]2OC(=O)C)N(C)C)[C@@H](CCOc3ccccc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)\C	1658	2
431112	predicted	4.6345	3.32312609542076	inhibitor	molregno	431112	C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C/[C@H](C)[C@@H](O)[C@H]1C)O2)C(=O)O	50	2
961524	actual	3	5	enhancer	molregno	961524	Cl.CCC(C)[C@H](N)c1cn(nn1)[C@@H](Cc2ccc(O)cc2)C(=O)N3CCN(CC3)c4nc(NCCOCCOCCOCC#C)nc(n4)N5CCN(CC5)C(=O)[C@H]([C@@H](C)CC)n6cc(nn6)[C@@H](N)CC(C)C	6334	7
632098	predicted	3	5.33460520852224	enhancer	molregno	632098	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN3CCN(CC3)C(=O)c4occc4)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@](C)(O)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O	275	5
632108	predicted	3	5.01282396532099	enhancer	molregno	632108	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@@H](C)c3ccc(cc3)[N+](=O)[O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	5
632109	predicted	3	5.01282396532099	enhancer	molregno	632109	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCN[C@H](C)c3ccc(cc3)[N+](=O)[O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	5
248115	predicted	3.10027871695993	7.25007605422881	enhancer	molregno	248115	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCc1ccc(cc1)C(=O)C(C)(C)C	1410	2
22394	predicted	3	6.14754329586145	enhancer	molregno	22394	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl	1910	2
644831	predicted	4.28662615270786	3.53209496165446	inhibitor	drug	ACS 5	OC(=O)C1=CSC(=S)S1	4412	12
753923	predicted	3.02342203035559	5.41642798376191	enhancer	molregno	753923	Cn1nc(nc1S(=O)(=O)C)[N+](=O)[O-]	5657	26
1738417	predicted	3	5.15070962028247	enhancer	molregno	1738417	O.[Br-].[Br-].O=C1N(CC[P+](c2ccccc2)(c3ccccc3)c4ccccc4)C(=O)c5cc6C(=O)N(CC[P+](c7ccccc7)(c8ccccc8)c9ccccc9)C(=O)c6cc15	9666	2
322178	predicted	3.15739890364294	4.98178999716974	enhancer	molregno	322178	[Br-].[Br-].CN(c1ccc(Cl)cc1)c2cc[n+](Cc3ccc(CCc4ccc(C[n+]5ccc(N(C)c6ccc(Cl)cc6)c7ccc(N)c(C)c57)cc4)cc3)c8c(C)c(N)ccc28	2503	3
1525645	predicted	3.08655489214714	5.12841044941308	enhancer	molregno	1525645	C(CCCCn1c(nc(c2ccccc2)c1c3ccccc3)c4ccccc4)CCCn5c(nc(c6ccccc6)c5c7ccccc7)c8ccccc8	1679	2
388371	predicted	4.8275	4.01455534011576	inhibitor	molregno	388371	[Br-].[Br-].C1CC=CC(C1)[N+]23CC[C@H]4[C@@H]2C[C@@H]5[C@H]6[C@@H](OCC=C5C3)N7[C@H]8[C@H]9[C@H]%10C[C@H]%11[C@@]8(CC[N+]%11(CC%10=CCO[C@H]9N([C@H]46)c%12ccccc%12)C%13CCCC=C%13)c%14ccccc7%14	1186	5
98604	predicted	3.04628357275927	6.22953332813486	enhancer	molregno	98604	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)C)C1c2ccccc2CCc3ccccc13)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O	1253	2
99022	predicted	3.19373995648701	6.22953332813486	enhancer	molregno	99022	CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C)C1c2ccccc2CCc3ccccc13)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O	1253	2
237663	predicted	3	5.02609603007006	enhancer	molregno	237663	CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](OC(=O)[C@@H](N)CC(C)C)[C@]8(CC)C=CCN9CCC67C89)C(=O)OC)C1.OC(=O)C(F)(F)F	958	3
63419	predicted	3	5.2531973022848	enhancer	molregno	63419	CCCO[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)\C=C(/C)\C=C\C(=O)[C@H](C)C[C@@H]2CCN4C(=O)c5ccccc5C4=O)O[C@H](C)[C@@H](O)[C@@H]1N(C)C	1658	2
507357	predicted	3.00571968632008	5.32654513308542	enhancer	drug	HYDROPEROXYCADIFORIN	CC(C)[C@H]1CC[C@@](C)(OO)[C@H]2CCC(=C[C@H]12)C[C@]3(CC=C(C)C)C(=O)[C@]4(CC=C(C)C)C[C@H](CC=C(C)C)[C@@](C)(CCC=C(C)C)[C@](C(=O)C(C)C)(C3=O)C4=O	1787	4
341403	predicted	3	5.46597458535134	enhancer	molregno	341403	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@@H]2O)N(C)C)[C@@H](CCN3CC(C)CC(C)C3)C[C@@H](C)\C(=N/OCC(=O)N4CCN(CC4)c5ccccc5)\C=C\C(=C\C1CO)\C	2627	5
1167826	predicted	3.08064892754008	6.313218708213	enhancer	molregno	1167826	CCCCCCCCCCCCCCCc1ccc2OCCOCCOc3ccc(CCCCCCCCCCCCCCC)cc3OCCOCCOc2c1	7577	4
98531	predicted	3.09919096886794	6.22953332813486	enhancer	molregno	98531	CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](NC(=O)C)C1c2ccccc2CCc3ccccc13)C(C)(C)C)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O	1253	2
1971974	predicted	3.24417312908294	6.66459589570052	enhancer	molregno	1971974	CCCCCCCCCCCCCC#CC(=O)Oc1ccc(\C=C\C(=O)\C=C\c2ccc(OC(=O)C#CCCCCCCCCCCCCC)c(OC)c2)cc1OC	10875	2
1833713	predicted	3.30112431968375	6.81454188266043	enhancer	molregno	1833713	CCCCCCCCCCCCCCCC(=O)Oc1ccc(\C=C\C(=O)\C=C\c2ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c2)cc1OC	10019	2
64627	predicted	3	5.05043840951212	enhancer	molregno	64627	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc4ccccc4)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@H]5OC)\C	1658	5
248415	predicted	3.12654963949498	7.25007605422881	enhancer	molregno	248415	CCCCCCCC\C=C\CCCCCCCC(=O)OCC(COCc1ccc(cc1)C(=O)C(C)(C)C)OC(=O)CCCCCCC\C=C\CCCCCCCC	1410	2
447446	predicted	3.25095249154482	5.20007993096624	enhancer	molregno	447446	[I-].[I-].Cc1ccc(cc1)c2c3C=Cc(n3)c(c4ccc(cc4)[N+](C)(C)C)c5ccc([nH]5)c(c6ccc(cc6)[N+](C)(C)C)c7ccc(n7)c(c8C=Cc2[nH]8)c9ccc(C)cc9		2
1510449	predicted	4.8275	5.57840479854055	both	molregno	1510449	[Br-].[Br-].C(c1ccccc1)[N@@+]23CC[C@@]45[C@@H]2C[C@@H]6[C@H]7[C@@H](OCC=C6C3)N8[C@H]9[C@H]%10[C@H]%11C[C@H]%12[C@@]9(CC[N@@+]%12(Cc%13ccccc%13)CC%11=CCO[C@H]%10N([C@H]47)c%14ccccc5%14)c%15ccccc8%15	1186	2
1076579	predicted	3	5.58357125450856	enhancer	molregno	1076579	CCCCCc1ccc(cc1)C2=CC3=CN([C@H]4C[C@H](OC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](N)C(C)C)C(C)C)O4)C(=O)N=C3O2	300	4
1833718	predicted	3.098398735029	6.19333707954079	enhancer	molregno	1833718	CCCCCCCCCCCCCCCC(=O)Oc1cccc(\C=C\2/CCC\C(=C/c3cccc(OC(=O)CCCCCCCCCCCCCCC)c3)\C2=O)c1	10020	2
482581	predicted	3.01715905896025	5.75401453362061	enhancer	molregno	482581	CCCCCCCCCCCCCCCCCC(=O)O[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(=O)c4ccc(OC)c(OC)c4)[C@@]56[C@H](C[C@@H](O)[C@@]7(COC)CN(CC)C5[C@@H]2[C@H](OC)[C@@H]67)OC	3456	2
64624	predicted	3.01322684902717	5.05043840951212	enhancer	molregno	64624	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc4ccccc4)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)\C	1658	7
64346	predicted	3	5.46597458535134	enhancer	molregno	64346	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCOc3ccc(CN4CCCCCC4)cc3)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1CO[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)\C	1658	7
482582	predicted	3.10810793079334	5.75401453362061	enhancer	molregno	482582	CC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)O[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3OC(=O)c4ccc(OC)c(OC)c4)[C@@]56[C@H](C[C@@H](O)[C@@]7(COC)CN(CC)C5[C@@H]2[C@H](OC)[C@@H]67)OC	3456	2
62925	predicted	3	5.08413830605098	enhancer	molregno	62925	CCCO[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O)CC(=O)O[C@H](CC)[C@@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)\C=C(/C)\C=C\C(=O)[C@H](C)C[C@@H]2CCN4C(=O)c5ccccc5C4=O)[C@H](OCCC)[C@H]1N(C)C	1658	2
354636	predicted	3.00571968632008	5.48351726384675	enhancer	molregno	354636	CCCCCCCCCCCCCCCOC[C@H]1O[C@@H](CCC)[C@H](O)[C@@H](OCCCCCCCCCCCCCCC)[C@@H]1OCCCCCCCCCCCCCCC	639	3
354830	predicted	3.00571968632008	5.48351726384675	enhancer	molregno	354830	CCCCCCCCCCCCCCCOC[C@H]1O[C@H](CCC)[C@H](O)[C@@H](OCCCCCCCCCCCCCCC)[C@@H]1OCCCCCCCCCCCCCCC	639	3
1431194	predicted	3.03846884095428	5.20007993096624	enhancer	molregno	1431194	C[N+](C)(C)c1ccc(cc1)c2c3C=Cc(n3)c(c4ccc(cc4)[N+](C)(C)C)c5ccc([nH]5)c(c6ccc(cc6)[N+](C)(C)C)c7ccc(n7)c(c8C=Cc2[nH]8)c9ccc(cc9)C(F)(F)F		3
1510807	predicted	3	5.08978730153852	enhancer	molregno	1510807	O=C(CCCCCCCCCCC(=O)N1CCCN(CC1)C2(C(=O)NC(=O)NC2=O)c3ccc(Oc4ccccc4)cc3)N5CCCN(CC5)C6(C(=O)NC(=O)NC6=O)c7ccc(Oc8ccccc8)cc7	8596	5
349878	predicted	3.49625	7.25007605422881	enhancer	molregno	349878	CCCCCCCCCCCCCCCCC1=C[C@@H]([C@@H]2[C@H]([C@H]1C(=O)OC)C(=C(C(=O)OC)C2=O)CCCCCCCCCCCCCCCC)C(=O)NCCc3ccccc3	2679	4
440398	predicted	3.10614805086087	5.40557844689586	enhancer	molregno	440398	CCCCCCCN(CCCCCCC)CCCN1CCN(CCCNC(=O)[C@]23CC[C@@H](C)[C@H](C)[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](OC(=O)C)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)CC1	2737	2
1825826	predicted	3.5029080686267	5.11186744717919	enhancer	molregno	1825826	CC[S+](C)c1ccc(cc1)c2c3C=Cc(n3)c(c4ccc(cc4)[S+](C)CC)c5ccc([nH]5)c(c6ccc(cc6)[S+](C)CC)c7ccc(n7)c(c8C=Cc2[nH]8)c9ccc(cc9)[S+](C)CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O		3
1562212	predicted	3.55395653914368	5.34780004094675	enhancer	molregno	1562212	COc1ccc2c3cc(C)c4OC(C)(C\C=C(/C)\CCC=C(C)C)C=Cc4c3[nH]c2c1c5cc6c7cc(C)c8OC(C)(C\C=C(/C)\CCC=C(C)C)C=Cc8c7n(C)c6cc5OC	9223	5
43405	predicted	3.50747488115812	5.87267429224707	enhancer	molregno	43405	CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	579	2
257932	predicted	3.09468002898773	7.25007605422881	enhancer	molregno	257932	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)\C(=C\c1ccc(OCCCCCCCCCCCCCC)cc1)\C)OC(=O)CCCCCCCCCCCCCCC	336	2
139754	predicted	4.48703491229497	3.43930425352129	inhibitor	molregno	139754	CN(N=NCCCl)C(=O)C	2221	29
1312462	predicted	4.33385233460448	3.1952842075583	inhibitor	molregno	1312462	O=C1CSC2=C(S1)SC(=S)S2	8400	2
1079430	predicted	4.71770220273222	3.12041901034769	inhibitor	molregno	1079430	Sc1nc2c[nH]c(Cl)nc2n1	6982	6
521968	predicted	3.28896719063322	7.50105862763592	enhancer	molregno	521968	Nc1nnc(Sc2ncc(s2)[N+](=O)[O-])s1	2617	3
786134	actual	3	5.57540779655652	enhancer	molregno	786134	Oc1ccc(Br)cn1	1225	2
1290233	predicted	3	5.90503410170581	enhancer	molregno	1290233	[O-][N+](=O)C(F)(COC(=S)OCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	8092	2
1311915	predicted	3.27055089089364	6.76849006670235	enhancer	molregno	1311915	[O-][N+](=O)C(F)(COC(=O)OCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	8092	7
1581348	predicted	3.11880927771128	5.29424396668352	enhancer	molregno	1581348	Nc1cccc(Br)n1	431	2
570639	predicted	4.33425	2.95711030274985	inhibitor	molregno	570639	CCN1SC(=C(Cl)C1=O)Cl	3996	3
1540433	predicted	5.019	4.16366725117317	inhibitor	drug	PYRITHIONE SODIUM	[Na+].[O-][n+]1ccccc1[S-]	5997	7
1062512	actual	6.365	2.00043451177402	inhibitor	molregno	1062512	ON1C=CC=CC1=S	7135	9
780122	predicted	5.03068402777778	4.14291217114688	inhibitor	drug	PYRITHIONE	[O-][n+]1ccccc1S	5997	39
1308898	predicted	3.15963643032227	5.09771608340202	enhancer	molregno	1308898	[O-][N+](=O)C(F)(CCNCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	8356	11
1103080	actual	4.953	2.00043451177402	inhibitor	molregno	1103080	Sc1nnc2NCCCn12	7223	4
1949475	predicted	3.08077436600871	5.48351726384675	enhancer	molregno	1949475	CCCCCCCCCCCCCCCCCCOC[C@H]1O[C@@H](C[C@@H](OCCCCCCCCCCCCCCCCCC)[C@H]1OCCCCCCCCCCCCCCCCCC)OO	639	2
201922	predicted	3.17310978429427	5.15070962028247	enhancer	molregno	201922	Cc1cc(NCCCCCCCCCCNc2cc(C)[n+](CCC(c3ccccc3)c4ccccc4)c5ccccc25)c6ccccc6[n+]1CCC(c7ccccc7)c8ccccc8	460	4
2060913	predicted	3.45284667283076	6.0853131840299	enhancer	molregno	2060913	COc1cc(\C=C\C(=O)C(C\C=C(/C)\CCC=C(C)C)(C\C=C(/C)\CCC=C(C)C)C(=O)\C=C\c2ccc(OC\C=C(/C)\CCC=C(C)C)c(OC)c2)ccc1OC\C=C(/C)\CCC=C(C)C	11411	2
1558362	predicted	3.19671566397076	5.20007993096624	enhancer	molregno	1558362	[Br-].[Br-].[Br-].COCc1ccc(cc1)c2cc3nc2ccc4[nH]c(cc4c5ccc(C[n+]6ccccc6)cc5)c7C=C(c8ccc(C[n+]9ccccc9)cc8)c(ccc%10[nH]c3C=C%10c%11ccc(C[n+]%12ccccc%12)cc%11)n7		2
549522	predicted	3.01211227691312	5.69712268649089	enhancer	molregno	549522	Cl.COc1ccc(CNCCN(C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)Cc2ccc(OC)c(OC)c2)cc1OC	480	2
1521001	predicted	3.13079744135805	5.15070962028247	enhancer	molregno	1521001	[Br-].C(COc1ccc(cc1)c2c3C=Cc(n3)c(c4ccccc4)c5ccc(s5)c(c6ccccc6)c7ccc(n7)c(c8C=Cc2s8)c9ccccc9)C[P+](c%10ccccc%10)(c%11ccccc%11)c%12ccccc%12		2
1510384	predicted	3.94785885176499	5.31141723644843	enhancer	molregno	1510384	CC12C[N+](C)(C)CC34C5c6cc7C1C8C9=C%10c7c%11C%12C%13c%14c(c5c%15C%16c%17c%18C%19=C%20CC%21(c%22c%19c%23c%18c%24c%25c%26c%27c%28c%29c%25c%23c%30c%29c(c8c(c%22%30)C23%21)c9c%28C%31(C[N+](C)(C)CC%10%12%31)c%27c%13c%32c%14c%15c%17c%24c%26%32)C4%16%20)c6%11	920	4
315715	predicted	3.99054118335494	5.45312002932064	enhancer	molregno	315715	[I-].[I-].CC1C2C3C4=C5c6c2cc7c8c6C9C%10c%11c8c%12c%13C%14c%15c%16C%17=C%18CC%19(C1c%20c3c%21c4c%22c%23c%24c(c%10c%25c%11c%13c%15c%26c%27c%16c%28C%17=C%19c%20c%29c%28c(c%23c%21%29)c%27c%24c%25%26)C%22%30C[N+](C)(C)CC59%30)C%14%18C%31C[N+](C)(C)CC7%12%31	920	4
227717	predicted	4.1242329612694	5.45312002932064	enhancer	molregno	227717	[I-].[I-].C[N+]1(C)CC23C4C5c6c7c8C9C%10c%11c%12c8c%13c6c%14c5c%15c%16c%17c%18c%19c%20c%16c%14c%21c%20c%22c(c%12c%13%21)c%23c%11c%24c%25C%26=C%27C%28C%29C(=C2c%30c4c7c9c(c%28%30)C%27%31C[N+](C)(C)CC%10%24%31)c(c%17C3%15C1)c%32c%29c%26c%33c%25c%23c%22c%19c%33c%18%32	920	6
316011	predicted	3.94785885176499	5.31141723644843	enhancer	molregno	316011	[I-].[I-].C[N+]1(C)CC23C4C5C6C7C8=C4c9c2c%10c%11c%12c%13C%14=C%15C%16=C(C5C%14C3%12C1)C6=C%17C%18C%19C%20c%21c(C%16%18)c%15c%22c%13c%23c%11c%24c%10c%25c%26C%27C%28c%29c(c%20c%30c%21c%22c%23c%31c%30c%29c%26c%24%31)c%32c%19c%17c7c(c%28%32)C8%33C[N+](C)(C)CC%27%33c9%25	920	3
1604800	predicted	3.01876366992216	5.07939000901928	enhancer	molregno	1604800	Cc1ncc([N+](=O)[O-])n1CCOS(=O)(=O)N	1	5
1676796	predicted	3.41883626387665	5.1083041648247	enhancer	molregno	1676796	CCn1cc[n+](C)c1.[O-][N+](=O)[O-]	9548	3
326541	predicted	3	5.00016297148393	enhancer	molregno	326541	OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	639	2
286024	predicted	4.30792470617885	3.52352864320766	inhibitor	molregno	286024	CCCNC(CS)C(=O)O	2293	2
115772	predicted	3.13269230724474	5.31176394035274	enhancer	molregno	115772	CS(=O)(=O)OCCN(N(S(=O)(=O)C)S(=O)(=O)C)S(=O)(=O)C	1736	2
504937	predicted	5.03084001313382	2.43729085911168	inhibitor	drug	TETRABROMOCATECHOL	Oc1c(O)c(Br)c(Br)c(Br)c1Br	1536	7
235711	predicted	4.56253063169585	3.22339585642572	inhibitor	molregno	235711	ClCC(=O)c1c(Cl)c(Cl)sc1Br	1548	4
1293345	predicted	4.34669166666667	2.84591987986102	inhibitor	molregno	1293345	[Cl-].Clc1cc2ns[s+]c2cc1Cl	1738	2
1030434	predicted	4.33593540705996	2.36247065187325	inhibitor	molregno	1030434	Oc1c(Cl)c(Cl)cc(Cl)c1Cl	1536	16
179139	predicted	4.86975	2.53754790401723	inhibitor	molregno	179139	Oc1c(Cl)cc(Cl)c(Cl)c1Cl	1536	17
235308	predicted	4.33425	3.32024929084261	inhibitor	molregno	235308	ClCC(=O)c1cc(Cl)sc1Cl	1548	4
235339	predicted	4.33425	3.014001843366	inhibitor	molregno	235339	ClCC(=O)c1ccc(Br)s1	1557	3
235710	predicted	4.33425	3.0669214856295	inhibitor	molregno	235710	ClCC(=O)c1cscc1Cl	1548	4
235911	predicted	4.33425	3.0669214856295	inhibitor	molregno	235911	ClCC(=O)c1ccc(Cl)s1	1557	2
1787252	predicted	4.52646529365335	3.70868698670587	inhibitor	molregno	1787252	ON1C=CC(=CC1=S)C(F)(F)F	9918	2
1675293	predicted	3	5.13401074274902	enhancer	molregno	1675293	O.O.OS(=O)(=O)c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]	9550	2
830090	predicted	3.02905226294678	5.75279644863394	enhancer	molregno	830090	Nc1cc(Cl)ccc1Cl	6095	3
952704	predicted	3.24801774506765	5.81383016537287	enhancer	molregno	952704	Nc1ccc(Cl)cc1Cl	6095	7
1230294	predicted	3.19703166771279	6.13957722978361	enhancer	molregno	1230294	Nc1cccc(Cl)c1Cl	6525	3
743697	predicted	3.22251515758584	5.5942357047474	enhancer	molregno	743697	Nc1ccc(Cl)c(Cl)c1	6095	8
699564	predicted	4.33425	3.75523268848951	inhibitor	molregno	699564	[Na+].[O-]S(=O)c1ccc(Cl)cc1	4506	2
235987	predicted	4.34966702083384	3.0446689121998	inhibitor	molregno	235987	ClCC(=O)c1cccs1	1557	2
164586	predicted	3.02244976231624	5.82753789212658	enhancer	molregno	164586	O=S1(=O)N=CNc2ccncc12	318	2
886783	predicted	4.13354204594728	5.03136479747593	enhancer	molregno	886783	Nc1cc(Br)c(N)c(Br)c1	6274	7
110249	predicted	4.4797325534911	3.61593125321247	inhibitor	molregno	110249	Nc1c(Br)cc(cc1I)S(=O)(=O)N	852	5
1293982	predicted	3.07490964741462	6.23237645375518	enhancer	molregno	1293982	[O-][N+](=O)C(F)(CCOC(=O)OCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	8092	10
1299948	predicted	5.387	3.40623666811213	inhibitor	molregno	1299948	[O-]c1on[n+](CC[n+]2cc([O-])on2)c1	7424	2
815210	predicted	4.38930050132554	3.37245541371962	inhibitor	molregno	815210	Nc1ccc(N)c(Cl)c1.OS(=O)(=O)O	5121	23
815210	predicted	4.38930050132554	3.37245541371962	inhibitor	molregno	815210	Nc1ccc(N)c(Cl)c1.OS(=O)(=O)O	5121	23
1834582	predicted	3.14533298829806	5.39131618112937	enhancer	molregno	1834582	Cl.NC(=N)Nc1ccc(Cl)nc1	10037	4
275285	predicted	3.30773201186867	5.14908170480581	enhancer	molregno	275285	CSc1nc2c(C)nsc2[nH]1	1550	6
1083073	predicted	4.325	2.4806804872206	inhibitor	molregno	1083073	Cn1c(N)nc2ncnc2c1S	7250	3
905236	predicted	3	5.65702477552698	enhancer	molregno	905236	CCOC(=O)Cn1cnc(n1)[N+](=O)[O-]	6644	2
589313	predicted	4.745	2.12592579847757	inhibitor	molregno	589313	CCOC(=O)c1c(N)n[nH]c1O	4155	2
1368775	predicted	3.02645369805434	5.41418898902977	enhancer	molregno	1368775	[O-][n+]1onc2cc(Cl)c3nonc3c12	8654	3
295745	predicted	3	5.311346679296	enhancer	molregno	295745	COC1CC(=O)CC23C4=C5Cc6c7C8=C9CC12C%10C%11c%12c3c%13C4C%14c%15c5c6c%16c%17c%15c%18c%14c%19c%13c%20c%12c%21c%11c%22c%23c%24c(c8c%25c7c%16c%26c%17c%27c%18c%28c%19c%20c%29c%21c%23c%30c%31c%24c%25c%26c%31c%27c%28c%29%30)C%22%32C(CC(=O)CC9%10%32)OC	1097	2
316012	predicted	3.94785885176499	5.45312002932064	enhancer	molregno	316012	[I-].[I-].CC[N+]1(CC)CC23C4C5C6C7=C8C9=C5c%10c4c%11C%12C2c%13c%14C3=C6C%15%16C[N+](C)(C)CC%15%17C%18C%19C(=C7%16)C%20c%21c%19c%22c%23c%18c(c%14%17)c%24c%13c%25c%12c%26c%11c%27c%10C%28C9C(C%29c%21c%30c%22c%31c%23c%24c%25c%32c%31c%33c%30c%29c%28c%27c%33c%26%32)C8%20C1	920	4
871173	actual	3	5	enhancer	molregno	871173	CSCC(=O)Nc1cc(C)on1	6883	5
1010652	actual	3	5.03476210625921	enhancer	molregno	1010652	Cc1onc(C)c1S(=O)(=O)NCC(=O)O	6826	6
652747	predicted	3.07372819186387	6.1766178463477	enhancer	molregno	652747	Nc1nc2CCCCc2s1	9203	2
907517	actual	3	5.26884531229258	enhancer	molregno	907517	Cn1nc(nc1N2CCOCC2)[N+](=O)[O-]	7863	3
1213714	predicted	3	5.21459241459842	enhancer	molregno	1213714	Cc1nnc(SCCOC(=O)N)n1C	7763	3
126688	predicted	3.00762624842678	6.16489243478435	enhancer	molregno	126688	Nc1nnn(n1)[C@H]2CN3CC[C@H]2C3	1712	6
1487712	predicted	3.13191514881922	5.19097506742749	enhancer	drug	CARTAP HYDROCHLORIDE	Cl.CN(C)C(CSC(=O)N)CSC(=O)N	8956	8
1487712	predicted	3.13191514881922	5.19097506742749	enhancer	drug	CARTAP HYDROCHLORIDE	Cl.CN(C)C(CSC(=O)N)CSC(=O)N	8956	8
1487712	predicted	3.13191514881922	5.19097506742749	enhancer	drug	CARTAP HYDROCHLORIDE	Cl.CN(C)C(CSC(=O)N)CSC(=O)N	8956	8
1487712	predicted	3.13191514881922	5.19097506742749	enhancer	drug	CARTAP HYDROCHLORIDE	Cl.CN(C)C(CSC(=O)N)CSC(=O)N	8956	8
531615	predicted	4.28135213061303	2.97459357723428	inhibitor	molregno	531615	Cc1ccc(cc1)S(=O)(=O)O.NC(=O)CNC(=O)CCCNC(=N)N	3948	3
289154	predicted	4.37788488032736	3.47456752261117	inhibitor	molregno	289154	CC(C)CNC(CS)C(=O)O	2293	2
594613	predicted	4.35705749899703	3.0870566613557	inhibitor	molregno	594613	Brc1c(Br)c(Br)c2NC(=S)Nc2c1Br	4163	2
1347003	predicted	4.32511103814565	2.85782601038616	inhibitor	molregno	1347003	OC(=O)c1sc2c(Br)csc2c1Cl	8538	2
984425	actual	3	5	enhancer	molregno	984425	Clc1ccc(c(Cl)c1)C(Cl)(Cl)Cl	6094	9
749969	actual	3	5.03476210625921	enhancer	molregno	749969	OC1=N[S+]([O-])c2cc(cc(c12)[N+](=O)[O-])[N+](=O)[O-]	5612	12
1302029	predicted	4.42948520512812	4.103821324864	inhibitor	molregno	1302029	ClC1CC(=O)c2csc(Br)c12	8341	2
764198	predicted	4.60934309298459	2.56925074420597	inhibitor	molregno	764198	Nc1nc2c(Cl)ccc(Cl)c2s1	1469	5
53128	predicted	3.52432699285434	5.14995182168009	enhancer	molregno	53128	[O-]c1on[n+](n1)c2ccc(Cl)cc2	1174	2
182364	predicted	3.7185	5.14734031262022	enhancer	molregno	182364	Clc1c[nH]c(n1)c2nc(c[nH]2)C#N	2303	2
1004861	actual	5.622	2.00043451177402	inhibitor	molregno	1004861	Sc1nc2ccc(Cl)cc2s1	1469	16
880214	predicted	5.622	2.09954665999785	inhibitor	molregno	880214	Sc1nc2cc(Cl)ccc2s1	5458	18
2079538	predicted	4.60925	3.21574328752477	inhibitor	molregno	2079538	IC1=C(I)C(=C(I)C2NC(=S)NC12)I	11514	4
586974	predicted	4.91367040922797	2.68724500131134	inhibitor	molregno	586974	Sc1nc2ccc3nsnc3c2[nH]1	4122	3
157055	predicted	4.38505909363951	3.19617618176466	inhibitor	molregno	157055	Nc1nc2ccc(Br)cc2s1	1469	2
1462195	predicted	5.044	2.78167193473704	inhibitor	molregno	1462195	Cc1nnsc1C2=NNC3SC(=NN23)C(Cl)(Cl)Cl	8875	14
157056	actual	5.694	2.00043451177402	inhibitor	molregno	157056	Nc1nc2ccc(F)cc2s1	1469	4
52816	predicted	3.381	5.21041734284436	enhancer	molregno	52816	[O-]c1on[n+](n1)c2ccccc2	1174	2
1106999	predicted	4.78850033481416	2.46801871675439	inhibitor	molregno	1106999	[O-][N+](=O)c1ccc2[nH]c(S)nc2c1	4723	4
831293	actual	3	8.99995656838041	enhancer	molregno	831293	Nc1nnc(Sc2ncccc2[N+](=O)[O-])s1	6330	6
79509	predicted	3.0192345902131	5.27789542483335	enhancer	molregno	79509	Nc1n[n+]([O-])c2cc(ccc2[n+]1[O-])[N+](=O)[O-]	1900	5
700589	actual	5.306	2.00043451177402	inhibitor	molregno	700589	NNc1nc2ccc(F)cc2s1	4532	26
995670	actual	3	8.99995656838041	enhancer	molregno	995670	Nc1nc(cs1)c2occc2	5236	9
1099525	predicted	5.15838141935468	3.12765049571533	inhibitor	molregno	1099525	Nc1ccc2nc(S)sc2c1	1469	14
1757129	predicted	4.69560602492206	2.49912616311007	inhibitor	molregno	1757129	NNC(=S)Nc1ccc(cc1Cl)[N+](=O)[O-]	9811	2
482617	predicted	3.21939839997677	5.22197133129963	enhancer	molregno	482617	Cc1cc(O)cc(O)c1Cl	1070	2
482616	predicted	3.35671652346749	5.22197133129963	enhancer	molregno	482616	Cc1cc(O)c(Cl)c(O)c1	1070	2
90127	predicted	3.10350344411549	4.98396309697468	enhancer	molregno	90127	OP(=O)(O)C(F)(F)c1ccccc1	706	2
867390	predicted	4.78273611111111	3.11014905263176	inhibitor	molregno	867390	Cl.NNc1ccccc1C(F)(F)F	6124	11
867390	predicted	4.78273611111111	3.11014905263176	inhibitor	molregno	867390	Cl.NNc1ccccc1C(F)(F)F	6124	11
208522	predicted	4.655	2.73823929475817	inhibitor	molregno	208522	Nc1nc2cc(O)ccc2[nH]1	2047	2
1423992	predicted	3.00228787452803	5.80331280506691	enhancer	molregno	1423992	COC(=O)\C=C\n1ccnc1[N+](=O)[O-]	8751	2
1684765	actual	3	5.06963592814139	enhancer	molregno	1684765	COC(=O)N\N=C\c1ccc(s1)[N+](=O)[O-]	4832	16
898666	actual	3	6.06069784035361	enhancer	molregno	898666	COC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-]	4832	9
1206026	predicted	3.0883985984064	5.01936250221414	enhancer	molregno	1206026	CSc1[nH]cnc2nccc12	7815	3
1270765	predicted	4.46733178424289	2.48429428313635	inhibitor	molregno	1270765	NNc1nc2ccccc2s1	3950	2
2070049	predicted	4.6638650351969	3.30713292711925	inhibitor	molregno	2070049	Cl.NOCc1cccc(Br)c1	11418	2
2068921	predicted	4.6638650351969	3.30713292711925	inhibitor	molregno	2068921	Cl.NOCc1ccc(Br)cc1	11416	2
2068922	predicted	4.6638650351969	3.08161680267569	inhibitor	molregno	2068922	Cl.NOCc1ccccc1Br	11417	2
798221	predicted	3.00602939407079	5.38512259222026	enhancer	molregno	798221	Cc1ccc(N)cc1Cl	6095	7
993953	predicted	3	5.37376119467337	enhancer	molregno	993953	Cc1c(N)cccc1Cl	6525	2
1730281	predicted	4.6005	2.29421790946427	inhibitor	molregno	1730281	Nc1cccc(c1)C(=O)NO	9609	2
375111	predicted	4.745	2.77646631856356	inhibitor	molregno	375111	NC(=O)Nc1ccccc1O	2857	2
204079	actual	5.368	2.00043451177402	inhibitor	molregno	204079	NNC(=O)c1ccc(O)cc1	9	15
763090	actual	4.797	2.00043451177402	inhibitor	molregno	763090	NNC(=O)c1ccc(O)cc1O	5966	9
1739526	predicted	5.16678491229497	3.66837279306005	inhibitor	molregno	1739526	CSc1cc(N)nc2[nH]cnc12	9681	2
577192	predicted	3	5.08635650586151	enhancer	molregno	577192	CN1CC=NC2=C1N=C(N)NC2=O	4053	2
1062517	predicted	4.54022718523608	3.40505476043352	inhibitor	molregno	1062517	CN1C=CC(=S)C(=C1C)O	7137	9
275857	predicted	3	5.21608166528297	enhancer	molregno	275857	OC(COc1ccc(Cl)cc1Cl)(P(=O)(O)O)P(=O)(O)O	2292	2
1757128	predicted	4.32091028821808	2.40527307340261	inhibitor	molregno	1757128	COc1ccc(Cl)cc1NC(=S)NN	9810	2
1052754	predicted	4.41975	3.62320622714367	inhibitor	molregno	1052754	Cc1ccc(cc1)\C(=N\O)\N	7084	3
1052754	predicted	4.41975	3.62320622714367	inhibitor	molregno	1052754	Cc1ccc(cc1)\C(=N\O)\N	7084	3
1052754	predicted	4.41975	3.62320622714367	inhibitor	molregno	1052754	Cc1ccc(cc1)\C(=N\O)\N	7084	3
166307	predicted	4.33425	3.45649728084404	inhibitor	molregno	166307	Cc1ccc(N\C=N\O)cc1	1472	3
372174	predicted	4.35669976231624	3.13045858781153	inhibitor	molregno	372174	CN\N=C\c1ccc(O)cc1	2842	2
1021971	actual	3	8.99995656838041	enhancer	molregno	1021971	CCNC(=O)Oc1cccnc1O	4719	18
59387	predicted	4.85275	3.51411426186428	inhibitor	molregno	59387	CNn1c(N)nc2ccccc12	135	2
50889	predicted	4.30266357992188	2.39596287797369	inhibitor	drug	DIHYDRALAZINE	NNc1nnc(NN)c2ccccc12	163	6
483539	actual	3	5.23113882538659	enhancer	drug	PENICILLIC ACID	COC1=CC(=O)OC1(O)C(=C)C	3594	21
1116544	actual	3	5.14017870316504	enhancer	molregno	1116544	Nc1nc(Cl)cc(n1)N2CCCC2	5147	4
911982	actual	6.172	2.00043451177402	inhibitor	molregno	911982	CCc1nn(C)c(c1Cl)c2nnc(S)n2N	4351	8
20506	predicted	3.01483197878126	5.50019554007722	enhancer	molregno	20506	NC[C@H]1CN(C(=O)O1)n2cccc2	1933	3
19671	predicted	3.01483197878126	5.50019554007722	enhancer	molregno	19671	NC[C@@H]1CN(C(=O)O1)n2cccc2	1933	3
545039	predicted	4.32185	3.19036494806388	inhibitor	molregno	545039	I.CCSC(=N)Nc1ccccn1	2208	4
1377812	predicted	3	5.49268429816339	enhancer	drug	SATRANIDAZOLE	Cn1c(ncc1[N+](=O)[O-])N2CCN(C2=O)S(=O)(=O)C	8888	4
444077	predicted	5.847	2.00043451177402	inhibitor	chemblDrug	DOPAMINE HYDROCHLORIDE	Cl.NCCc1ccc(O)c(O)c1	3467	34
444077	predicted	5.847	2.00043451177402	inhibitor	chemblDrug	DOPAMINE HYDROCHLORIDE	Cl.NCCc1ccc(O)c(O)c1	3467	34
444077	predicted	5.847	2.00043451177402	inhibitor	chemblDrug	DOPAMINE HYDROCHLORIDE	Cl.NCCc1ccc(O)c(O)c1	3467	34
674846	actual	5.125	2.00043451177402	inhibitor	chemblDrug	PHENELZINE SULFATE	NNCCc1ccccc1.OS(=O)(=O)O	769	25
674846	actual	5.125	2.00043451177402	inhibitor	chemblDrug	PHENELZINE SULFATE	NNCCc1ccccc1.OS(=O)(=O)O	769	25
148018	predicted	4.59149546129782	3.40545377037256	inhibitor	drug	PHENELZINE	NNCCc1ccccc1	769	29
19441	predicted	4.36085355445116	4.33318738847692	inhibitor	molregno	19441	N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O	5	3
283230	predicted	3.11379570086962	5.50019554007722	enhancer	molregno	283230	Nc1ccc([C@@H]2CS[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1	495	2
127344	predicted	3	5.50019554007722	enhancer	molregno	127344	Cn1nnc(n1)[C@@H]2CN3CC[C@H]2C3	1662	6
127089	predicted	3	5.50019554007722	enhancer	molregno	127089	Cn1nnc(n1)[C@H]2CN3CC[C@H]2C3	1662	6
456870	predicted	4.51838938062843	3.66366141631578	inhibitor	molregno	456870	CCCCCN1SC=CC1=O	3534	6
1240437	predicted	3.14745638372774	5.04352916094903	enhancer	molregno	1240437	COC(=O)CCSCCC(=O)OC	7747	3
533865	predicted	4.28135213061303	2.89799594941459	inhibitor	molregno	533865	Cl.NC(=N)NCCCC(=O)NCC=C	3978	2
96990	predicted	4.34526536724058	2.53831431226253	inhibitor	molregno	96990	OP(=O)(N(CCCl)CCCl)N(CCCl)CCCl	924	2
1342179	predicted	3.49443879076616	5.00350457510937	enhancer	molregno	1342179	CCC(C)OSSOC(C)CC	8517	2
1342188	predicted	4.40525511300482	3.35949317490794	inhibitor	molregno	1342188	CCCCNSSNCCCC	8518	2
685043	predicted	3.11641546447098	5.39764514841831	enhancer	molregno	685043	NCCO[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O	1751	2
518720	predicted	4.38091082129247	3.04533127200154	inhibitor	molregno	518720	Brc1c(Br)c(Br)c2C(=O)NNC(=O)c2c1Br	3761	2
1384183	predicted	4.42523227202046	2.71995094456301	inhibitor	molregno	1384183	Oc1nc2c(F)c(Cl)c(F)c(c2nc1O)[N+](=O)[O-]	969	6
1084042	predicted	4.32226504293534	3.2868667051863	inhibitor	molregno	1084042	[O-][N+](=O)c1ccc(\N=C/2\SSN=C2Cl)c(c1)[N+](=O)[O-]	7373	3
1750173	predicted	4.39948258420646	2.54393190875257	inhibitor	molregno	1750173	[O-][N+](=O)c1cccc(c1)C2=NSC(=O)O2	9726	2
1376946	predicted	3.05373883105218	5.3040317511602	enhancer	drug	BITOSCANATE	S=C=Nc1ccc(cc1)N=C=S	9532	2
2059215	predicted	3	5.3040317511602	enhancer	molregno	2059215	S=C=Nc1cccc(c1)N=C=S	11399	2
989508	actual	3	5.2498774732166	enhancer	molregno	989508	[O-][N+](=O)c1cc2C(=O)NC(=O)Nc2c(c1)[N+](=O)[O-]	6402	9
227895	predicted	3	5.05034306564965	enhancer	molregno	227895	Nc1c(Br)c(Br)cc2nc(O)c(O)nc12	1010	6
373068	predicted	4.83125	2.25141708518113	inhibitor	molregno	373068	CNc1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1	2848	4
888756	actual	3	5.54967192186827	enhancer	molregno	888756	Sc1n[nH]c(n1)c2cc(Cl)ccc2Cl	5298	20
1021145	actual	5.764	2.00043451177402	inhibitor	molregno	1021145	Sc1n[nH]c(n1)c2cc(Cl)cc(Cl)c2	5298	10
1022261	actual	3	5.30756086282294	enhancer	molregno	1022261	Clc1ccc(s1)C(=O)Nc2nccs2	4943	15
1211458	actual	3	5.30756086282294	enhancer	molregno	1211458	[O-][N+](=O)c1ccc2C(=O)NNC(=O)c2c1	3761	5
1761206	predicted	4.98026230666774	3.66732389152516	inhibitor	molregno	1761206	CCN1C2=C(SSC2=O)SC3=C1C(=S)SS3	9799	2
758652	predicted	4.79825	2.23786427230074	inhibitor	molregno	758652	Sc1n[nH]c(n1)c2cccc(Br)c2	5298	21
871354	predicted	5.6527421875	2.08279166670967	inhibitor	molregno	871354	Sc1n[nH]c(n1)c2ccccc2Br	5298	21
947299	predicted	3.1705043620225	5.57444021958957	enhancer	molregno	947299	NC(=S)Nc1ccc(cc1Cl)C(F)(F)F	7760	5
776714	actual	7.015	2.00043451177402	inhibitor	molregno	776714	Sc1n[nH]c(n1)c2cccc(Cl)c2	5298	15
28580	predicted	6.3895	2.45818632965746	inhibitor	molregno	28580	Sc1n[nH]c(n1)c2ccc(Cl)cc2	2172	12
871947	predicted	7.015	2.12535516340467	inhibitor	molregno	871947	Sc1n[nH]c(n1)c2ccccc2Cl	5298	14
727963	predicted	4.85738801242895	3.46476761913729	inhibitor	molregno	727963	Sc1nnc(Nc2cccc(Cl)c2)s1	827	15
906505	predicted	4.85793339707675	2.83014173544406	inhibitor	molregno	906505	Sc1nnc(Nc2ccccc2Cl)s1	827	22
182728	predicted	4.4955	3.9456359625651	inhibitor	molregno	182728	Cn1c(Cl)cnc1c2nc(c[nH]2)C#N	2272	2
1003548	predicted	4.53938443640522	2.8937298823952	inhibitor	molregno	1003548	Cl.Nc1cccc2[nH]c(nc12)C(F)(F)F	5820	25
792965	actual	3	5	enhancer	molregno	792965	Fc1ccccc1n2cnnc2S	5824	10
1001757	predicted	6.178	2.00043451177402	inhibitor	molregno	1001757	Sc1nccc(n1)c2cccs2	2335	8
1565192	predicted	3.10988676116123	5.23038896030273	enhancer	molregno	1565192	Nc1n[nH]c2cccc(C#N)c12	2833	2
394797	predicted	3.21495532420874	5.32719549497628	enhancer	molregno	394797	NS(=O)(=O)c1ccc2nc3C=S=Nn3c2c1	2991	3
299294	predicted	4.67266808333535	3.9616327977823	inhibitor	molregno	299294	OC(=O)Nc1scnc1C(=O)Nc2nccs2	2344	2
1122860	predicted	3.415125	5.15143898217779	enhancer	molregno	1122860	OC(=O)\C=C\C(=O)O.Brc1cscc1Cc2c[nH]cn2	2064	4
1122861	predicted	3.5535	5.29039265640468	enhancer	molregno	1122861	OC(=O)\C=C\C(=O)O.Brc1sccc1Cc2c[nH]cn2	2064	2
229205	predicted	4.58327335268317	3.34689420137731	inhibitor	molregno	229205	Nc1nc(N)c2c(Br)cccc2n1	431	3
2068935	predicted	4.66644476574779	2.80941675153644	inhibitor	molregno	2068935	Cl.NOCc1ccc(Cl)c(c1)C(F)(F)F	11419	2
1409	predicted	4.71219932293239	4.2365200140928	inhibitor	molregno	1409	Nc1nc(N)c2cc(Cl)ccc2n1	161	2
1519	predicted	5.56620369805433	3.3498678581125	inhibitor	molregno	1519	Nc1nc(N)c2c(Cl)cccc2n1	161	2
912640	predicted	5.358	2.00043451177402	inhibitor	molregno	912640	ONC(=O)c1ccc(OC(F)F)cc1	6816	7
810288	predicted	3.00661342451358	5.35194841037332	enhancer	molregno	810288	Cc1ccc(cc1)C#N	6461	3
785724	actual	3	5.50060235056919	enhancer	molregno	785724	Cc1ccccc1C#N	6115	5
908532	actual	3	5	enhancer	molregno	908532	Cn1cc2cc(ccc2n1)[N+](=O)[O-]	7761	2
53242	predicted	3.52432699285434	5.14995182168009	enhancer	molregno	53242	Cc1ccc(cc1)[n+]2noc([O-])n2	1174	2
772215	predicted	3.0680562505196	5.49596742635215	enhancer	molregno	772215	NC(=S)\C(=C/c1cc[nH]c1)\C#N	6310	6
537401	predicted	4.74498301937791	3.61765668285675	inhibitor	molregno	537401	NC(=N)c1nc2ccccc2s1	3906	2
56506	actual	5.718	2.00043451177402	inhibitor	molregno	56506	Sc1nnc(Nc2ccccc2)s1	827	19
291153	predicted	3	5.6440883416257	enhancer	molregno	291153	Nc1nc(O)c2ncn(\C=C\C=O)c2n1	1906	2
893500	actual	3	5.03476210625921	enhancer	molregno	893500	Cn1cc(c(n1)C(=O)Nc2nccs2)[N+](=O)[O-]	4180	9
847510	predicted	3.22205861915926	5.48545461540947	enhancer	molregno	847510	Oc1nnc(Sc2ncc(s2)[N+](=O)[O-])n1CC=C	5678	29
1703832	actual	5.514	2.00043451177402	inhibitor	molregno	1703832	Sc1nncn1\N=C\c2ccccn2	6454	7
904920	actual	3	5.01737409606942	enhancer	molregno	904920	Cc1cccc(C(=O)O)c1[N+](=O)[O-]	6651	2
816905	actual	5.414	2.00043451177402	inhibitor	molregno	816905	Cc1cc(C2=NSC(=O)O2)c(s1)S(=O)(=O)C	5420	20
1208378	predicted	4.311	2.53029418906654	inhibitor	molregno	1208378	Cc1cccc2sc(S)nc12	7899	7
11257	predicted	4.981	2.26316719226332	inhibitor	molregno	11257	Cc1ccc(cc1)S(=O)(=O)O.N\C(=N/O)\N\N=C\c2cc(Br)cc(Br)c2O	167	12
652038	predicted	6.6485	2.34583142387158	inhibitor	molregno	652038	N\C(=N/O)\N\N=C\c1cc(Br)cc(Br)c1O	167	2
538998	predicted	4.73257791512503	2.55327382563915	inhibitor	molregno	538998	NC(=N)NC(=O)Nc1ccc(Cl)c(Cl)c1	3902	3
550052	predicted	5.54942830409832	2.00043451177402	inhibitor	molregno	550052	Br.NC1=Nc2ccc(Cl)cc2CN1	3181	2
550268	predicted	4.8840767040751	3.05559330792722	inhibitor	molregno	550268	Br.NC1=Nc2cccc(Cl)c2CN1	3181	2
1585706	predicted	4.5775343529624	2.53896025991169	inhibitor	molregno	1585706	Cl.NC1=Nc2ccc(Cl)cc2CN1	3181	46
553391	predicted	4.8840767040751	2.37291326394387	inhibitor	molregno	553391	I.NC1=Nc2cc(Cl)ccc2CN1	3181	2
1005479	actual	5.374	2.00043451177402	inhibitor	molregno	1005479	Nc1n[nH]c(Nc2ccc(Cl)cc2)n1	6906	5
2070051	predicted	4.3495	2.30868691916282	inhibitor	molregno	2070051	Cl.NOCc1cccc(c1)C(F)(F)F	11415	2
2070051	predicted	4.3495	2.30868691916282	inhibitor	molregno	2070051	Cl.NOCc1cccc(c1)C(F)(F)F	11415	2
846090	actual	3	5.26884531229258	enhancer	molregno	846090	COc1ccc(N)cc1C#N	4653	6
2095912	predicted	4.77610984316004	4.19989835758173	inhibitor	molregno	2095912	Oc1cc(O)nc(SCCC#C)n1	11681	2
933523	actual	6.236	2.00043451177402	inhibitor	molregno	933523	COc1ccc2[nH]c(S)nc2c1	2047	7
974335	actual	6.136	2.00043451177402	inhibitor	molregno	974335	Cc1ccc(s1)c2csc(N)n2	4851	17
1112675	predicted	6.024	2.93615977272216	inhibitor	molregno	1112675	Cc1sc(N)nc1c2cccs2	4851	5
1292396	predicted	3.19405490016763	6.42527933927277	enhancer	molregno	1292396	CN1C(=N)N=[N+]([O-])c2ccccc12	8275	4
1334359	predicted	4.93961243346532	2.40161103668267	inhibitor	molregno	1334359	Nn1c(S)nnc1c2ccccc2	5560	3
1227821	predicted	4.38256191383207	2.91414332233888	inhibitor	molregno	1227821	O.CC(=O)c1c(O)cc(O)cc1O	2965	3
391872	predicted	4.38256191383207	2.73848886942216	inhibitor	drug	GALLACETOPHENONE	CC(=O)c1ccc(O)c(O)c1O	2965	2
459126	predicted	4.38256191383207	2.66571719972294	inhibitor	drug	2,4,6-TRIHYDROXYACETOPHENONE	CC(=O)c1c(O)cc(O)cc1O	2965	8
99174	actual	5.306	2.00043451177402	inhibitor	drug	GALLIC ACID METHYL ESTER	COC(=O)c1cc(O)c(O)c(O)c1	1101	21
938387	predicted	4.33425	2.4515817330265	inhibitor	molregno	938387	CC(=C)C(=O)c1cccs1	7422	3
172644	predicted	4.53109797677964	3.34864838630531	inhibitor	molregno	172644	CC(=O)\C=C\c1cccs1	2306	2
1560156	predicted	4.97575	2.92072644178075	inhibitor	molregno	1560156	[K+].[S-]C(=S)SCc1ccccc1	9217	5
691450	predicted	4.62396666666667	2.8642500298386	inhibitor	molregno	691450	NC(=N)SCc1ccc(Br)cc1	9207	2
1052757	predicted	4.40425	3.65642549229571	inhibitor	molregno	1052757	N\C(=N/O)\Cc1ccc(Cl)cc1	7083	4
1052757	predicted	4.40425	3.65642549229571	inhibitor	molregno	1052757	N\C(=N/O)\Cc1ccc(Cl)cc1	7083	4
1052757	predicted	4.40425	3.65642549229571	inhibitor	molregno	1052757	N\C(=N/O)\Cc1ccc(Cl)cc1	7083	4
80367	predicted	3.07980476003218	5.46584351580144	enhancer	molregno	80367	CN(C)S(=O)(=O)c1ccc(Cl)c(c1)[N+](=O)[O-]	20	2
80368	predicted	3.14453282817166	5.20511469934614	enhancer	molregno	80368	CCNS(=O)(=O)c1ccc(Cl)c(c1)[N+](=O)[O-]	84	2
1487609	predicted	4.4605	4.32016657213062	inhibitor	molregno	1487609	CCc1nn(C)c(c1Cl)c2oc(S)nn2	8965	2
157865	predicted	4.32533777311092	4.76119301047158	inhibitor	molregno	157865	Cc1csc2nc(Cl)c(\C=N\N=C(N)N)n12	73	3
700638	predicted	4.54781319876777	2.25718781914772	inhibitor	molregno	700638	COc1ccc2nc(NN)sc2c1	4532	2
957686	predicted	4.42959027619166	2.17338416379101	inhibitor	molregno	957686	COc1cccc2sc(NN)nc12	4532	16
1620897	predicted	5.00663416342788	3.29568488345799	inhibitor	molregno	1620897	Cc1cc(C)n2nc(S)nc2c1	982	2
952559	predicted	4.46601185554226	3.30297774608031	inhibitor	molregno	952559	Cc1nc(C)c(s1)c2csc(N)n2	4851	4
873051	actual	5.748	2.00043451177402	inhibitor	molregno	873051	Nc1n[nH]c(Nc2ccccc2)n1	6906	2
1495154	predicted	4.38708333333333	3.64287985589173	inhibitor	molregno	1495154	Cc1cc(C)n(n1)c2nc(O)nc(O)n2	9025	2
1679463	predicted	4.4268641863788	3.13557625769168	inhibitor	molregno	1679463	N\C(=N/[N+](=O)[O-])\N\N=C\c1ccc(O)cc1	5702	3
73914	predicted	3.6735	5.13374264044207	enhancer	molregno	73914	Cc1c(C)c(C=O)[nH]c1C=O	8919	2
1315158	predicted	4.33425	3.08173710793313	inhibitor	molregno	1315158	SCC(=O)Nc1ccccc1	8317	5
110136	predicted	3	5.16709057722077	enhancer	molregno	110136	CC(C)Oc1c(Br)c(Br)[nH]c1C(=O)Nc2nn[nH]n2	2029	2
503882	predicted	3.08652826578322	5.22177413241131	enhancer	drug	ETHYL LANOSOL	CCOCc1cc(O)c(O)c(Br)c1Br	2937	3
502873	predicted	3.2343756109818	4.98867092176632	enhancer	drug	HYDROXYFIMBROLIDE	CCC[C@@H](O)C1=C(Br)\C(=C/Br)\OC1=O	3595	2
502872	predicted	3.2343756109818	4.98920181214887	enhancer	molregno	502872	CCC[C@@H](O)C1=C(Br)\C(=C\Br)\OC1=O	3595	2
458474	predicted	5.18516844844612	4.11644086853968	inhibitor	molregno	458474	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C(=O)NC(=O)C(=C2I)Br	612	5
13060	predicted	3.26073652284789	5.10366261414638	enhancer	molregno	13060	NC(=N)C1COc2ccccc2O1	212	2
2095913	predicted	4.83777792649539	4.19989835758173	inhibitor	molregno	2095913	Oc1cc(O)nc(SCCCC#C)n1	11681	2
812028	actual	3	5.23113882538659	enhancer	molregno	812028	COc1ccc2N(C)C(=N)Sc2c1	6063	7
836507	predicted	4.5473091115572	3.6535060118704	inhibitor	molregno	836507	CCOc1ccc2[nH]c(S)nc2c1	2047	8
1233	predicted	4.91623927662701	3.78593402431715	inhibitor	molregno	1233	Cc1ccc2nc(N)nc(N)c2c1	943	2
1321	predicted	4.87921087723564	3.70355709460914	inhibitor	molregno	1321	Cc1cccc2nc(N)nc(N)c12	470	4
1226491	predicted	3.01600464532639	5.02269495615383	enhancer	molregno	1226491	CCOC(=O)c1cnn2c(SC)ncnc12	150	2
887166	actual	3	5.6886291709978	enhancer	molregno	887166	CC(O)C(Nc1ncc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O	6649	5
1521673	predicted	3	5.07145074090587	enhancer	molregno	1521673	CCNc1ncnc2cc(sc12)C(=O)N	9129	4
1034928	predicted	4.67731538238357	3.13123064849728	inhibitor	molregno	1034928	Cl.Nc1ncnc2sc3CNCCc3c12	6847	3
1078764	actual	6.872	2.00043451177402	inhibitor	molregno	1078764	Nn1c(S)nnc1Cc2ccccc2	5465	4
1527311	predicted	4.30371968632009	2.50670961912644	inhibitor	molregno	1527311	CCC(=O)c1cc(O)c(O)c(O)c1	2966	2
509661	predicted	4.739	3.36308556796054	inhibitor	molregno	509661	CCSC(=N)Nc1ccccc1Br	2236	2
1140157	predicted	4.38532059889998	2.75301226261515	inhibitor	molregno	1140157	O[C@H](CCl)CNc1cccc(Cl)c1	607	2
690943	predicted	4.7278	2.65884421574925	inhibitor	molregno	690943	Br.NC(=N)SCCc1cccc(Cl)c1	4504	2
690944	predicted	4.7278	2.65884421574925	inhibitor	molregno	690944	Br.NC(=N)SCCc1ccc(Cl)cc1	4504	2
690942	predicted	4.7278	2.65884421574925	inhibitor	molregno	690942	Br.NC(=N)SCCc1ccccc1Cl	4503	2
545049	predicted	4.59459567419571	3.76728835961213	inhibitor	molregno	545049	Cl.CCSC(=N)Nc1cccc(Cl)c1	2208	4
551194	predicted	4.83240804382538	3.03984723185945	inhibitor	molregno	551194	Cl.CCSC(=N)Nc1ccccc1Cl	2236	4
509663	predicted	4.87965173693169	3.59967357448451	inhibitor	molregno	509663	CCSC(=N)Nc1cccc(Cl)c1	2208	2
509662	predicted	4.739	3.02526383456407	inhibitor	molregno	509662	CCSC(=N)Nc1ccccc1Cl	2236	2
691010	predicted	3.19932079501903	5.20814206952896	enhancer	molregno	691010	NC(=S)NCCc1ccc(Cl)cc1	4505	2
524421	predicted	4.49454350748184	2.65539519535979	inhibitor	molregno	524421	CCS(=O)(=O)O.Cc1cc(NC(=O)NC(=N)N)ccc1Cl	3902	3
546218	predicted	4.52041295844347	3.38914440478826	inhibitor	molregno	546218	Br.Br.N\C(=N/c1cccc(CO)c1)\CF	815	4
546218	predicted	4.52041295844347	3.38914440478826	inhibitor	molregno	546218	Br.Br.N\C(=N/c1cccc(CO)c1)\CF	815	4
544916	predicted	4.43304359051521	2.95006456963759	inhibitor	molregno	544916	Cl.NS(=O)(=O)c1cc2cc(CNCCF)sc2s1	164	3
287898	predicted	3	5.58544447739634	enhancer	molregno	287898	CCCC1=NS(=O)(=O)c2cnccc2N1	256	2
287897	predicted	3	5.58544447739634	enhancer	molregno	287897	CC(C)C1=NS(=O)(=O)c2cnccc2N1	278	2
1688369	actual	3	5.47712125471966	enhancer	molregno	1688369	[O-][N+](=O)c1cc(\C=N\N2CCOCC2)cs1	6834	7
944184	actual	3	5.30756086282294	enhancer	molregno	944184	Nc1ccc(CNc2nc[nH]n2)cc1	5656	4
792120	predicted	4.33147148125505	3.5662120210744	inhibitor	molregno	792120	CCc1nnc(NC(=O)CSC2=NN=CC(=O)N2N)s1	5774	10
1673201	predicted	3.50825	6.10512158276375	enhancer	molregno	1673201	CC1COc2ccccc2N1	9536	2
1142586	predicted	3.00269397147795	5.13718571723644	enhancer	molregno	1142586	O=C1CC2(CO1)CSC(=S)N2C3CC3	7465	2
795982	actual	4.666	2.00043451177402	inhibitor	molregno	795982	COC(=O)Cc1ccc(O)c(N)c1	6452	10
1416592	predicted	4.42510278877673	4.22799762415143	inhibitor	molregno	1416592	CN(C)c1ccc(Cl)c(NC(=S)N)c1	8727	3
101369	predicted	4.68875	3.24589550385774	inhibitor	molregno	101369	NCCOCc1cccc(Cl)c1	1998	2
183773	predicted	4.97360602492206	2.6261319971848	inhibitor	molregno	183773	COc1ccc(I)cc1CCN	1963	3
456823	predicted	3.53125	5.11702035686216	enhancer	molregno	456823	Br.CC(=N)NCc1ccccc1	3540	2
549385	predicted	4.80318540705996	3.67348045347628	inhibitor	molregno	549385	Cl.NNCC(=C)c1ccccc1	2638	4
166169	predicted	4.33425	3.45649728084404	inhibitor	molregno	166169	CCc1ccc(N\C=N\O)cc1	1472	3
770637	predicted	5.85	2.00043451177402	inhibitor	molregno	770637	CCNc1ccc(cc1N)C(=O)O	5144	18
2095916	predicted	4.89391808333535	2.82668777140773	inhibitor	molregno	2095916	Oc1cc(O)nc(SCC2CCC2)n1	11680	2
1146900	predicted	4.77378414041463	3.43674861888944	inhibitor	molregno	1146900	NS(=O)(=O)c1ccc(OCCCO[N+](=O)[O-])cc1	7487	6
966622	actual	5.304	2.00043451177402	inhibitor	molregno	966622	O=C(NCC1CC1)Nc2cccs2	4761	7
238245	predicted	3	5.50019554007722	enhancer	molregno	238245	CN1CCN=C1Nc2cccnc2	1508	12
43978	predicted	3	5.50019554007722	enhancer	molregno	43978	C1CN2C[C@H]1[C@H](C2)c3cnncn3	522	6
386317	predicted	3	5.50019554007722	enhancer	molregno	386317	C1NC2CC1N(C2)c3cccnn3	2933	3
386320	predicted	3	5.50019554007722	enhancer	molregno	386320	C1NC2CC1N(C2)c3cncnc3	2933	3
164827	predicted	3.018320720534	5.37298111515509	enhancer	molregno	164827	CCCNC1=NS(=O)(=O)c2cnccc2N1	256	2
1739882	predicted	3.39521641113141	5.22159195252756	enhancer	molregno	1739882	C\C(=[N+](/C)\[O-])\C=C\c1cnc([N+](=O)[O-])n1C	8904	2
11235	predicted	3.31572631060815	5.40422368517969	enhancer	molregno	11235	Cc1ccc(cc1)S(=O)(=O)O.CS(=O)(=O)Oc2cccc(\C=N\N=C(/N)\NO)c2	110	3
1236085	predicted	5.2009514032688	3.17392864621764	inhibitor	molregno	1236085	CCCCSc1[nH]nc(S)c2ncnc12	1550	8
847102	predicted	4.46732190185	2.89177320025332	inhibitor	molregno	847102	COC(=O)c1nnn(c1CSCCO)c2nonc2N	6018	3
69986	predicted	3.01867424090287	5.08988321103531	enhancer	molregno	69986	COC1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]12	147	2
700122	predicted	4.68875	2.36576137779104	inhibitor	molregno	700122	CN(N)CCc1cccc(Cl)c1	4521	2
700123	predicted	4.68875	2.36576137779104	inhibitor	molregno	700123	CN(N)CCc1ccc(Cl)cc1	4520	2
700121	predicted	4.68875	2.70664854092215	inhibitor	molregno	700121	CN(N)CCc1ccccc1Cl	4522	2
700091	predicted	4.61575	2.47339759845722	inhibitor	molregno	700091	CN(N)CCc1ccc(F)cc1	4520	2
700090	predicted	4.61575	2.91199836972398	inhibitor	molregno	700090	CN(N)CCc1ccccc1F	4522	2
557941	predicted	5.9715	3.40223764634219	inhibitor	molregno	557941	Nc1nc(I)nc2c1ncn2CCCCOP(=O)(O)O	3816	2
150785	predicted	3.01533377975222	5.56766863368198	enhancer	molregno	150785	CN1CC[C@H]1COc2cncnc2	223	4
150652	predicted	3	5.50019554007722	enhancer	molregno	150652	CN1CCC(C1)Oc2cncnc2	250	3
154692	predicted	3	5.04567802188993	enhancer	molregno	154692	Nc1cncc(OC[C@@H]2CCN2)c1	2179	3
195590	predicted	4.46518849709005	3.47296390864608	inhibitor	molregno	195590	NC1=NC(=S)N(C=C1)C2CCC(CO)O2	528	2
763837	actual	3	5.52476288915489	enhancer	molregno	763837	CCCNC(=O)Cn1nc(c(c1C)[N+](=O)[O-])[N+](=O)[O-]	6023	7
105898	predicted	3.1556854145011	5.07720225236016	enhancer	molregno	105898	Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]	957	2
1543114	predicted	3.82275	5.4257897580022	enhancer	molregno	1543114	Nc1nc(N)c2nnn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	67	4
705471	actual	5.386	2.00043451177402	inhibitor	molregno	705471	Cl.CNCCc1ccc(O)c(O)c1	1840	20
705471	actual	5.386	2.00043451177402	inhibitor	molregno	705471	Cl.CNCCc1ccc(O)c(O)c1	1840	20
44253	predicted	4.7895	2.08349463097409	inhibitor	drug	DEOXIEPINEPHRINE	CNCCc1ccc(O)c(O)c1	1840	27
700647	predicted	4.59375	2.96748960807986	inhibitor	molregno	700647	CC(CNN)c1ccccc1	4524	2
230024	predicted	3.1779837453751	5.87267429224707	enhancer	molregno	230024	CN1CCC[C@@H]1c2onc(CO)c2	471	12
1758374	predicted	3.0021905399646	5.17089607111429	enhancer	molregno	1758374	CN1OC(=CC1=O)C2CCNCC2	9824	2
83659	predicted	3	5.03269722330514	enhancer	molregno	83659	O=C1NCC2(CN3CCC2CC3)O1	829	4
320311	predicted	3	4.98855291508084	enhancer	molregno	320311	O=C1NC[C@@]2(CN3CCC2CC3)O1	829	5
215748	predicted	3	5.07655583498514	enhancer	molregno	215748	O=C1NC2(CO1)CN3CCC2CC3	829	2
961357	predicted	4.31589022135774	3.48326517085716	inhibitor	molregno	961357	CC(C)OC(=O)NC1=C(C)N(C)C(=S)S1	6736	7
167515	predicted	4.35925	4.33889035263304	inhibitor	molregno	167515	N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	5	2
1283633	predicted	5.22746245607027	2.42006091668911	inhibitor	molregno	1283633	CCCCC\C=C\1/NC(=S)NC1=O	8072	2
127398	predicted	3	5.50019554007722	enhancer	molregno	127398	Cn1ncc(n1)[C@@H]2CN3CC[C@H]2C3	1662	6
126830	predicted	3	5.50019554007722	enhancer	molregno	126830	Cn1ncc(n1)[C@H]2CN3CC[C@H]2C3	1662	6
127343	predicted	3	5.50019554007722	enhancer	molregno	127343	Cn1ncc(n1)C23CCN(CC2)C3	1672	6
127306	predicted	3	5.50019554007722	enhancer	molregno	127306	Cc1ncn(n1)C23CCN(CC2)C3	1712	6
1517280	predicted	4.29096174829796	3.75852919626094	inhibitor	molregno	1517280	Cl.NC(=N)NCCc1ccc(cc1)S(=O)(=O)N	9096	5
933556	actual	3	6.38021124171161	enhancer	molregno	933556	Cc1nc(sc1C(=O)NN)N2CCOCC2	1907	11
99368	predicted	3.0541276616123	5.01355289718019	enhancer	chemblDrug	NIMORAZOLE	[O-][N+](=O)c1cncn1CCN2CCOCC2	1	6
127581	predicted	3.05051196521155	5.48204081398875	enhancer	molregno	127581	NC[C@H]1O[C@@H](Nc2ncnc(N)c2[N+](=O)[O-])[C@H](O)[C@@H]1O	957	2
49735	predicted	3.11880927771128	5.05293092777141	enhancer	molregno	49735	NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CNCC(=O)O)s1	2192	4
1678125	predicted	3.43910973694962	5.11742353553671	enhancer	molregno	1678125	C=CCN(CC=C)CC=C	9556	2
522319	actual	5.341	2.00043451177402	inhibitor	molregno	522319	CNc1nc(N)c(s1)C(=O)C(C)(C)C	3443	5
191951	predicted	5.0435	3.42333213744933	inhibitor	molregno	191951	Cl.Cl.NC(=N)NCc1cccc(CNC(=N)N)n1	843	8
202029	predicted	3.11880927771128	5.44892000434557	enhancer	molregno	202029	NCC(=O)NCC(=O)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N	2192	4
948294	predicted	5.637	2.00043451177402	inhibitor	molregno	948294	CC1CCCC(C)N1c2nnc(N)s2	6532	4
556089	predicted	3.03367464347437	5.23632439895982	enhancer	molregno	556089	NC1=NC2=C(NCN2CC(CO)OCP(=O)(O)O)C(=O)N1	3801	2
556097	predicted	3.07330980601912	5.12116604852386	enhancer	molregno	556097	NC1=NC2=C(NCN2C[C@@H](CO)OCP(=O)(O)O)C(=O)N1	3801	2
202116	predicted	3.11880927771128	5.25654961987453	enhancer	molregno	202116	CN(CC(=O)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N)C(=N)N	773	4
1673330	predicted	4.33425	2.04942134150466	inhibitor	molregno	1673330	CCOCCOCCOC(=O)C=C	9540	3
1673093	predicted	3	5.28300622521177	enhancer	molregno	1673093	[Cl-].CCCCn1cc[n+](C)c1C	9560	3
1172820	predicted	3.02853272859161	5.13228076825665	enhancer	molregno	1172820	CO[C@@H]1CN(CC(=O)OC)C[C@@H](CO)O1	7623	2
1169640	predicted	3.37510892085227	5.25009777003861	enhancer	molregno	1169640	CCCC(N=C=S)P(=O)(OCC)OCC	7571	5
70829	predicted	3.11833218694001	5.40919073772483	enhancer	molregno	70829	NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O	1751	3
245277	predicted	4.7755	2.49960969985668	inhibitor	molregno	245277	Oc1nc2cc(Cl)cc(Cl)c2c(Cl)c1O	2056	12
682694	predicted	4.62449479540184	2.82485208193691	inhibitor	molregno	682694	Nc1nc(N)c2c(F)c(C#N)c(F)c(Cl)c2n1	4462	7
682695	predicted	4.60008475619185	2.81306199125996	inhibitor	molregno	682695	Nc1nc(N)c2c(F)c(C#N)c(F)c(F)c2n1	4462	4
456014	predicted	4.33425	2.69249539058417	inhibitor	molregno	456014	Fc1cc(cc(F)c1F)N2SC=CC2=O	3545	2
281804	predicted	4.35741536252916	2.87391321043289	inhibitor	molregno	281804	[Na+].[O-]C(=O)c1cc2c(Cl)cc(Cl)cc2[nH]1	1540	2
2089178	predicted	4.36016033481416	3.15041400326903	inhibitor	molregno	2089178	FC(F)(F)c1cc(NC(=O)C(Cl)Cl)ccc1Cl	11606	4
394909	predicted	4.538	3.15928109767456	inhibitor	molregno	394909	CN1C2C(n3c(Br)c(Br)cc3C1=O)C2(Cl)Cl	2993	2
983309	predicted	4.2849674907502	2.65378469994941	inhibitor	molregno	983309	NC(=S)N=Nc1c(O)[nH]c2c(Br)cc(Br)cc12	4926	11
61794	predicted	4.30475010335922	3.43165473045171	inhibitor	molregno	61794	COc1c(Cl)cc2nc(O)c(O)nc2c1[N+](=O)[O-]	804	8
573410	predicted	4.33425	3.08264255122945	inhibitor	molregno	573410	Clc1ccc(cc1)N2SC=CC2=O	3545	6
573465	predicted	4.33425	3.08264255122945	inhibitor	molregno	573465	Clc1cccc(c1)N2SC=CC2=O	3545	3
783581	actual	3	5.30756086282294	enhancer	molregno	783581	Oc1nc(cs1)c2ccc(Cl)cc2	6419	3
747688	actual	6.605	2.00043451177402	inhibitor	molregno	747688	FC(F)(F)c1ccc(cc1)c2n[nH]c(S)n2	6620	9
573522	predicted	4.73044100130081	3.00297751466195	inhibitor	molregno	573522	Fc1ccc(cc1)N2SC=CC2=O	3545	4
573536	predicted	4.73044100130081	3.00297751466195	inhibitor	molregno	573536	Fc1cccc(c1)N2SC=CC2=O	3545	3
754442	actual	3	5.14017870316504	enhancer	molregno	754442	Oc1cc(cc2cccnc12)[N+](=O)[O-]	5312	33
1512355	predicted	3.06887831589376	5.16521909532116	enhancer	molregno	1512355	[O-][N+](=O)c1oc(cc1)C(=O)Nc2cccs2	6308	3
2059216	predicted	3	6.95856362958853	enhancer	molregno	2059216	Cc1ccc(cc1N=C=S)N=C=S	11400	2
903294	predicted	5.629	2.00043451177402	inhibitor	molregno	903294	Sc1nc2ccccc2n3c(S)nnc13	6758	19
751258	actual	3	5.62973141792582	enhancer	molregno	751258	[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nn2cnnc2	6933	4
282421	predicted	3.09948500216801	6.27896922111331	enhancer	molregno	282421	[O-][S+]1C=CC(=O)c2ccccc12	795	2
754216	predicted	4.6030804935449	2.675119722795	inhibitor	molregno	754216	Nc1nc(cs1)c2cccc(Br)c2	1268	16
890996	predicted	4.37592614224266	2.73499103298322	inhibitor	molregno	890996	Nc1nc(cs1)c2ccccc2Br	1281	7
1678463	predicted	5.626	2.00043451177402	inhibitor	molregno	1678463	NNC(=O)\C(=N\Nc1c(Cl)cccc1Cl)\C#N	5042	12
37826	predicted	4.6145	3.73589203490647	inhibitor	molregno	37826	Nc1ccc2cnccc2c1Cl	24	2
731600	actual	5.763	2.00043451177402	inhibitor	molregno	731600	Cl.Nc1scc(c1Cl)c2ccncc2	5945	16
1061805	predicted	4.71649565606834	2.89771132310301	inhibitor	molregno	1061805	Nc1nc(cs1)c2ccc(Cl)cc2	1268	3
1083849	predicted	4.79907229923032	3.27862555837693	inhibitor	molregno	1083849	Nc1nc(cs1)c2ccccc2Cl	1281	5
1298667	actual	5.105	2.00043451177402	inhibitor	molregno	1298667	NC(=S)\C(=N\Nc1ccc(Cl)cc1)\C#N	4777	23
1742608	predicted	5.1351875	3.25079571912368	inhibitor	molregno	1742608	Cl.CC(N)C(=O)Nc1c(F)c(F)c(F)c(F)c1F	735	2
2068947	predicted	4.36302169779922	4.26021032098765	both	molregno	2068947	Cl.NOCc1cc(cc(c1)C(F)(F)F)C(F)(F)F	11415	2
428051	predicted	4.49075867514948	2.51176525647068	inhibitor	molregno	428051	Nc1nc(cs1)c2ccccc2F	1281	2
828902	predicted	3.30795333346647	6.04300576315293	enhancer	molregno	828902	Cn1nc(nc1Oc2ccccc2F)[N+](=O)[O-]	6400	6
845284	actual	5.7	2.00043451177402	inhibitor	molregno	845284	[O-][N+](=O)c1ccc(cc1)c2c[nH]c(S)n2	5554	23
873233	actual	3	5.12240640009291	enhancer	molregno	873233	[O-][N+](=O)c1nonc1NC(=O)CSc2ccccn2	4779	21
1675317	predicted	3.00386921185598	5.0418086696661	enhancer	molregno	1675317	OC(=O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12	9530	6
1685259	predicted	4.45786982111331	2.44875786857126	inhibitor	molregno	1685259	Cl.Nn1cnnc1N\N=C\c2cc(Br)cc(Br)c2O	4858	15
737924	predicted	3.35348449240353	4.99804923304514	enhancer	molregno	737924	Nc1nonc1C(=Nc2ccc(Br)cc2)NO	6878	5
1682221	actual	3	5.10473535052001	enhancer	molregno	1682221	ClCc1csc(N\N=C\c2cccs2)n1	5350	8
232421	predicted	3	5.05209489098368	enhancer	molregno	232421	NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)s1	913	4
1061109	predicted	4.86089839997677	3.13903338250011	inhibitor	molregno	1061109	Nc1ncc([nH]1)c2ccc(F)cc2	7133	2
814536	predicted	3.26960340664525	5.04267165387154	enhancer	molregno	814536	Nc1nc(SCc2ccc(F)cc2)ns1	5656	11
470099	predicted	4.87785	3.31174759146605	inhibitor	molregno	470099	Nc1nc(cs1)c2ccc(O)c(O)c2	3504	4
787784	actual	5.633	2.00043451177402	inhibitor	molregno	787784	Br.C1CN2C(=N1)SC=C2c3occc3	4845	5
787784	actual	5.633	2.00043451177402	inhibitor	molregno	787784	Br.C1CN2C(=N1)SC=C2c3occc3	4845	5
955287	actual	6.044	2.00043451177402	inhibitor	molregno	955287	Sc1nc(c[nH]1)c2ccccc2	5508	7
1737323	predicted	4.3165	2.43482633347915	inhibitor	molregno	1737323	OC(=O)C(=O)O.C1C(N=C2SC=CN12)c3cccs3	9658	2
394796	predicted	3.21724319873677	5.45060886762975	enhancer	molregno	394796	CSC1=S=Nn2c1nc3ccc(cc23)S(=O)(=O)N	2990	3
394798	predicted	3.45626479764394	5.1380887560833	enhancer	molregno	394798	CS(=O)(=O)C1=S=Nn2c1nc3ccc(cc23)S(=O)(=O)N	2990	3
972474	actual	3	5.0871501757189	enhancer	molregno	972474	CN(C)C(=O)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	5642	15
1965607	predicted	3	5.49708841468416	enhancer	molregno	1965607	Cn1nnc(SCc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])n1	10845	3
1965611	predicted	3	5.46593108972344	enhancer	molregno	1965611	Cn1nnc(SCc2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])n1	10846	3
1965596	predicted	3.58542117861065	5.49708841468416	enhancer	molregno	1965596	Cn1nnnc1SCc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]	10844	2
1762817	predicted	3.38752348400005	5.49708841468416	enhancer	molregno	1762817	Cn1nnnc1SCc2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-]	9887	3
157732	predicted	4.56152504716612	2.77014480705099	inhibitor	molregno	157732	[O-][N+](=O)Nc1nccn1Cc2cncc(c2)N=[N+]=[N-]	2008	3
1476036	predicted	4.33425	3.79386450553999	inhibitor	drug	METHYL 3,4-METHYLENEDIOXYBENZOATE	COC(=O)c1ccc2OCOc2c1	8924	2
1543608	predicted	4.78145549708373	3.14984560888914	inhibitor	molregno	1543608	CSC(=N)N\N=C\c1cc(Br)cc(Br)c1O	5605	11
1611483	predicted	4.3758664707859	3.14638169882848	inhibitor	molregno	1611483	CCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	9455	3
376637	predicted	4.316	3.40058700025995	inhibitor	molregno	376637	CSc1nc2cc(Cl)ccc2n1C	2871	4
376648	predicted	4.316	3.50314614561259	inhibitor	molregno	376648	CSc1nc2ccc(Cl)cc2n1C	2871	4
690849	predicted	4.40705	3.21286203845929	inhibitor	molregno	690849	Cl.NC(=N)SCc1ccc(cc1)C(F)(F)F	4502	2
690849	predicted	4.40705	3.21286203845929	inhibitor	molregno	690849	Cl.NC(=N)SCc1ccc(cc1)C(F)(F)F	4502	2
2059078	predicted	4.57162815077426	3.42786265292009	inhibitor	molregno	2059078	NC1=NC(NC(=O)N1)c2ccc(F)cc2	11398	2
1001452	predicted	5.01845119871651	2.65078359605751	inhibitor	molregno	1001452	Nn1c(S)nnc1Cc2ccc(F)cc2	5465	6
760878	predicted	5.00470933226376	2.48607848731362	inhibitor	molregno	760878	Nn1c(S)nnc1Cc2ccccc2F	5465	8
299573	predicted	3.14724103265129	5.02505106553168	enhancer	molregno	299573	Cc1nccn1c2cccnc2	2338	3
1061092	predicted	4.86624046824882	3.54564232890009	inhibitor	molregno	1061092	Nc1ncc([nH]1)c2ccccc2	7133	3
879047	actual	3	5.21260809288144	enhancer	molregno	879047	Cl.NC(Cc1ccc2nonc2c1)C(=O)O	6360	6
879047	actual	3	5.21260809288144	enhancer	molregno	879047	Cl.NC(Cc1ccc2nonc2c1)C(=O)O	6360	6
1000215	predicted	3.05584588292174	5.13262847584639	enhancer	molregno	1000215	CCC(=O)Nc1oc(nn1)c2occc2	5547	5
236745	predicted	4.4272761803651	3.11037275172883	inhibitor	molregno	236745	Cc1cnc(O)c(c1SC2=NCCS2)[N+](=O)[O-]	1769	3
1824713	predicted	4.55105869300393	3.70195774554229	inhibitor	molregno	1824713	OCC(O)CSc1ccc(c2nonc12)[N+](=O)[O-]	9848	4
758412	predicted	8.111	2.00043451177402	inhibitor	molregno	758412	COc1ccc(cc1)c2n[nH]c(S)n2	5554	19
950750	actual	5.298	2.00043451177402	inhibitor	molregno	950750	Cl.NNc1nc(cs1)c2ccccc2	5160	18
134650	predicted	4.72487142857143	2.71987541940728	inhibitor	molregno	134650	NNc1nc(cs1)c2ccccc2	5160	8
543364	predicted	4.40160602492206	4.42777267972074	inhibitor	molregno	543364	Cl.NC(c1cc(cc2nc(O)c(O)nc12)[N+](=O)[O-])P(=O)(O)O	1111	8
956134	predicted	4.51	2.00043451177402	inhibitor	molregno	956134	Cc1cc2c(cc(C(=O)O)n2C)s1	5280	3
69181	predicted	4.745	3.05189146733638	inhibitor	molregno	69181	Oc1ccc(\C=C\NC=O)cc1O	1322	2
485062	predicted	4.745	2.95251764823759	inhibitor	molregno	485062	Oc1cccc(\C=C\NC=O)c1O	1322	2
563260	predicted	5.31840647598265	3.56754768225615	inhibitor	molregno	563260	NCc1ccc(s1)c2cccs2	3795	2
521364	predicted	5.019	2.85214784945196	inhibitor	drug	SODIUM CARBONOTRITHIOATE	[Na+].[Na+].[S-]C(=S)[S-]	3566	4
521364	predicted	5.019	2.85214784945196	inhibitor	drug	SODIUM CARBONOTRITHIOATE	[Na+].[Na+].[S-]C(=S)[S-]	3566	4
681942	predicted	5.019	2.85763017591196	inhibitor	drug	CARBONOTRITHIOIC ACID	SC(=S)S	3566	3
1057676	predicted	3.06535984316004	8.99995656838041	enhancer	drug	ASPERGILONE B	C[C@@H]1OC=C2C(=O)[C@@](Cc3ccccc3)(C[C@@]4(Cc5ccccc5)C(=O)C(=C6[C@@H](C)[C@H](C)OC=C6C4=O)C)C(=O)C(=C2[C@H]1C)C	7101	1
1228807	actual	3	8.99995656838041	enhancer	molregno	1228807	Cc1cc(C)c(NC(=O)CNC(=O)c2ccc(c(c2)[N+](=O)[O-])n3cncn3)c(C)c1	7776	1
1086762	actual	3	8.99995656838041	enhancer	molregno	1086762	COc1ccc(CN2CCNC(=O)C2CC(=O)N3CCCCO3)c(OC)c1	5747	1
1221707	actual	3	8.99995656838041	enhancer	molregno	1221707	CCOC(=O)Cc1csc(NC(=O)CSc2nc(O)nc3CCCc23)n1	7906	1
1212655	predicted	3	8.99995656838042	enhancer	molregno	1212655	CCOCCCNC(=O)\C(=C/c1oc(cc1)[N+](=O)[O-])\C#N	5073	1
1221497	actual	3	8.99995656838041	enhancer	molregno	1221497	Cc1nn(C)cc1NC(=O)CC23CC4CC(CC(C4)C2)C3	7800	1
1403556	actual	3	8.99995656838041	enhancer	molregno	1403556	[O-][N+](=O)c1ncn(Cc2ccccc2Cl)n1	8721	1
1231475	predicted	4.14425	8.99995656838041	enhancer	molregno	1231475	Cc1ccnc2c(N)cccc12	7401	1
1199491	predicted	3.10614805086087	7.99996742628531	enhancer	molregno	1199491	COc1ccc(CN\C(=N/O)\c2ccc(Oc3ccc4ccccc4c3)nc2)cc1	7685	1
1887111	predicted	3.982	7.68027902604711	enhancer	molregno	1887111	CCN1Cc2c(ncn2c3ccccc3S1(=O)=O)C(=O)NC	10616	1
483822	predicted	3	7.65491461585741	enhancer	molregno	483822	COc1c(OC)c(OC)c2C(=O)C=C(Oc2c1OC)c3ccc(OCC=C)cc3	1072	1
226716	predicted	3	7.63946289474686	enhancer	molregno	226716	COc1ccc(C)c(c1)[N+](C)(C)C	1183	1
226963	predicted	3	7.63946289474686	enhancer	molregno	226963	COc1cc(ccc1C)[N+](C)(C)C	1183	1
226847	predicted	3	7.63946289474686	enhancer	molregno	226847	COc1cccc(c1C)[N+](C)(C)C	1235	1
381538	predicted	3.5102420348297	7.60229655639349	enhancer	drug	MILICIFOLINE D	COC(=O)[C@@]1(C)CC[C@@](C)(CC[C@@]2(C)[C@@H](C)CC[C@H](C)C2\C=C/c3ccc4O[C@@]5(C)C6=CC=C7[C@@](C)(CC[C@@]8(C)C9C[C@@H](C)C(=O)C[C@]9(C)CC[C@]78C)C6=CC(=O)[C@@]5(O)Oc4c3C)CC1	2899	1
1268930	predicted	3	7.57741840627818	enhancer	molregno	1268930	Fc1cccc(NC(=O)N2C(Cn3nccc23)c4ccccc4)c1	7994	1
1852846	predicted	3	7.57741840627818	enhancer	molregno	1852846	CCNC(=O)N1CCC(C1)c2ccccc2	10298	1
1623075	predicted	3.09468002898773	7.25007605422881	enhancer	molregno	1623075	CCCCCCCCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]34C)C(=O)OCc6ccccc6)C(C)(C)[C@H]1OC(=O)CCCCCCCCCCC	147	1
375384	predicted	3	7.25007605422881	enhancer	molregno	375384	COC(=O)c1ccc(\C=C\C(=O)c2c(O)cccc2OCC3CCCCC3)cc1	2863	1
1737529	predicted	3.00571968632008	7.25007605422881	enhancer	molregno	1737529	COc1cc(cc(OC)c1OC)[C@@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24	102	1
1202702	predicted	3.12796207579729	7.25007605422881	enhancer	molregno	1202702	CC(C)N\C(=N/O)\c1cccnc1Oc2ccccc2OCc3ccccc3	7709	1
58095	predicted	3.15800580367635	7.25007605422881	enhancer	molregno	58095	CCN(CC)CC(=O)N1c2ccccc2Sc3ccc(Cl)cc13	1353	1
1819443	predicted	3.05605342213448	7.17880756653376	enhancer	molregno	1819443	COC(=O)C1(Cc2cc(OC)c(OC)c(OC)c2)CC(=O)OC1c3ccccc3	9852	1
1415706	predicted	3.10614805086087	7.0300062938926	enhancer	molregno	1415706	Cc1cc2nccnc2cc1C	8679	1
424985	predicted	3.04288656613033	7.00059457083064	enhancer	drug	ISOPICRODEOXYPODOPHYLLOTOXIN	COc1cc(cc(OC)c1OC)[C@@H]2[C@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24	102	1
1111860	actual	3	6.99563519459755	enhancer	molregno	1111860	COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CCC3CCOCC3)c1	5747	1
194802	predicted	3.8497283697468	6.98614054576215	enhancer	molregno	194802	OC(=O)c1cccc(c1)C(=O)Nc2ccccc2Oc3ccc(C(=O)O)c(c3)C(=O)O	426	1
388270	predicted	3.45642491214055	6.88097301466112	enhancer	molregno	388270	COC(=O)c1ccc2C3=C(C(=O)c2c1)c4cc(OC)c(OC)cc4C(=O)N3CCCN=[N+]=[N-]	2944	1
505339	predicted	3.00673492869487	6.83427358189853	enhancer	drug	ISODEOXYPODOPHYLLOTOXIN	COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@@H](COC3=O)Cc4cc5OCOc5cc24	102	1
258747	predicted	3.00571968632008	6.76712989229682	enhancer	molregno	258747	CCCCCCCCCCCCCCOc1ccc(\C=C(/C)\C(=O)OCC(O)COC(=O)\C(=C\c2ccc(OCCCCCCCCCCCCCC)cc2)\C)cc1	336	1
1324768	predicted	3.09528332658701	6.76534521601811	enhancer	molregno	1324768	N#CC1(NC(c2cccnc2)C(NC1c3cccnc3)(C#N)C#N)C#N	8309	1
467383	predicted	3.00546520529267	6.75234470937415	enhancer	molregno	467383	CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(nn2)C#CCOC(=O)Nc3cccc(C)c3)O1	3611	1
642472	predicted	3	6.73438449012799	enhancer	molregno	642472	CC(C)OC(=O)CNC(=O)C(CSCc1ccc(Br)cc1)NC(=O)CCC(N)C(=O)OC(C)C	1381	1
241870	predicted	3.33352808726828	6.72260449953463	enhancer	molregno	241870	C[C@@H](\N=C(/S)\Nc1ccccn1)c2cccc3ccccc23	1089	1
241909	predicted	3.33352808726828	6.72260449953463	enhancer	molregno	241909	C[C@H](\N=C(/S)\Nc1ccccn1)c2cccc3ccccc23	1089	1
1166534	predicted	3.17980881613738	6.70257985182538	enhancer	molregno	1166534	Oc1ccc(Br)cc1CNc2ccccc2Br	4775	1
1200705	predicted	3	6.70123413338619	enhancer	molregno	1200705	CN(\C(=N/O)\c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)c5ccccc5	7720	1
482155	predicted	3.11491114791164	6.6938663675268	enhancer	molregno	482155	CO[C@H]1OC[C@@]2(C)[C@H](O)C(C)(C)c3ccc(C)c1c23	3719	1
856446	actual	3	6.69019608002852	enhancer	molregno	856446	CCCC(=O)NCCc1cc(OC)c(OC)cc1Br	6075	1
1423522	predicted	3.49458517414851	6.68433644624847	enhancer	molregno	1423522	COc1ccc(NC(=O)[N-]c2c([N+]#N)c(C)nn2C)c(c1)[N+](=O)[O-]	8749	1
1825903	predicted	3.49625	6.67989616710933	enhancer	molregno	1825903	COC(=O)c1cc(cc(Cl)c1O)C(=CCC[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]34)C2)c6cc(Cl)c(O)c(c6)C(=O)OC	8382	1
466854	predicted	3.02602123307112	6.67263648620117	enhancer	molregno	466854	CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(nn2)C#CCOC(=O)Nc3cccc(C)c3)O1	3611	1
1312251	predicted	3	6.6542135130441	enhancer	molregno	1312251	COc1ccc(cc1)C(=O)OC2C=COC(C)C2OC(=O)c3ccc(OC)cc3	8134	1
1328490	predicted	3.07784270725055	6.65045027534964	enhancer	molregno	1328490	O=C(OCCOC(=O)c1ccc2c3ccccc3C4(SCCS4)c2c1)c5ccc6c7ccccc7C8(SCCS8)c6c5	8453	1
258748	predicted	3.00571968632008	6.6394890747761	enhancer	molregno	258748	CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)\C(=C\c1ccc(OCCCCCCCCCCCCCC)cc1)\C	336	1
502668	predicted	3	6.63015372048676	enhancer	drug	PROTOPRIMULAGENIN A	CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1	639	1
1319228	predicted	3.04360602492206	6.62468307276413	enhancer	molregno	1319228	Cc1cc2c(cc1C)[n+]([O-])c(C(=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-])c(C)[n+]2[O-]	4456	1
1325973	predicted	3.805162279659	6.61756570769125	enhancer	molregno	1325973	Cc1cc2CN3CN(Cc4cc(C)c(CO)cc34)c2cc1CO	8424	1
1227622	predicted	3.72691808333535	6.60515668226821	enhancer	molregno	1227622	CCn1cc(C2C3=C(CC(C)(C)CC3=O)N(C4=C2C(=O)CC(C)(C)C4)c5ccc(C)cc5)c(C)n1	5614	1
1919448	predicted	3.22017571579971	6.59910316873862	enhancer	molregno	1919448	CCc1oc(CN2CCC3(CC2)CN(C(=O)CO3)c4cnn(C)c4)cc1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10366	1
57651	predicted	3.43675602492206	6.59335309757701	enhancer	molregno	57651	OC(=O)COc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)cc(c1)C(=O)O	465	1
1883699	predicted	3	6.58526480058922	enhancer	molregno	1883699	CN(Cc1cscn1)c2ncccc2c3onc(C)n3	10507	1
1889539	predicted	3	6.58526480058922	enhancer	molregno	1889539	CN(Cc1nccs1)c2ccc(cn2)c3onc(C)n3	10620	1
1854671	predicted	3.35758338441868	6.58448514913653	enhancer	molregno	1854671	Fc1ccc(Cl)cc1C2Nc3nonc3NC4=C2C(=O)CCC4	10596	1
1472310	predicted	3.49625	6.58239580345151	enhancer	drug	7,4'-DI-O-PALMITOYL-8-PRENYLNARINGENIN	CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)C2CC(=O)c3c(O)cc(OC(=O)CCCCCCCCCCCCCCC)c(CC=C(C)C)c3O2	8889	1
1879992	predicted	3	6.57489630522617	enhancer	molregno	1879992	CCC1CN(CC(=O)NCCC#N)CCO1	10537	1
1310085	predicted	3.58881714551855	6.5483140830376	enhancer	molregno	1310085	CCCCCCCCCCCCCCCCOC(=O)c1cc(O)cc(c1)C(=O)OCCCCCCCCCCCCCCCC	8296	1
1953935	predicted	3.27242890610128	6.53909223120379	enhancer	molregno	1953935	COC(=O)c1c(O)c(CC=C(C)C)c(OC)cc1\C=C\c2cccc(c2)C#N	10782	1
252584	predicted	3.06368883051652	6.5318671784667	enhancer	molregno	252584	COC(=O)C(C)NC(=O)c1ncn2C(=O)N(CCCl)N=Nc12	1669	1
1328886	predicted	3	6.52977488612002	enhancer	molregno	1328886	COc1ccc(cc1)N2C(=Nc3ccc(NC4OC(CO)C(O)C(O)C4O)cc3C2=O)C	8080	1
1914551	predicted	3	6.52040159634261	enhancer	molregno	1914551	Cl.Cl.Cc1onc(C)c1CN2CCO[C@H]3CNC[C@@H]23	10404	1
1605727	predicted	3.02335281217516	6.51545205912924	enhancer	molregno	1605727	FC(F)(F)Sc1ccc(cc1)C(=O)Oc2ccc3OC(=O)c4cccc2c34	9400	1
1274314	predicted	3	6.50956744443045	enhancer	molregno	1274314	O=C(C1CCCCC1)N2CC3N(CCc4c3n(Cc5ccccc5)c6ccccc46)C(=O)C2=O	4289	1
1243949	predicted	3	6.49389515255541	enhancer	molregno	1243949	Cc1ccnc2ccc(N)cc12	309	1
1515153	predicted	3.246625	6.48864753949354	enhancer	molregno	1515153	OCCNC(=O)Nc1nc2ccc(cc2[nH]1)S(=O)(=O)NCc3ccccc3F	9051	1
1961154	predicted	3.10160456279281	6.47557569511907	enhancer	molregno	1961154	CCOC(=O)c1cn(CC2CC(=O)N2OS(=O)(=O)c3ccc(C)cc3)nn1	10812	1
591449	predicted	3.75967779960083	6.4748635644048	enhancer	molregno	591449	COc1cc(\C=C\C(=C\C(=O)\C=C\c2ccc(OC\C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C)cc2)\O)ccc1OC\C=C(/C)\CCCC(C)CCCC(C)CCCC(C)C	4189	1
1386555	predicted	3	6.47318182587235	enhancer	molregno	1386555	CC(=O)OC[C@H]1O[C@@H](C=C[C@@H]1OC(=O)C)n2ccnc2[N+](=O)[O-]	1994	1
1387137	predicted	3	6.47318182587235	enhancer	molregno	1387137	CC(=O)OC[C@H]1O[C@H](C=C[C@@H]1OC(=O)C)n2ccnc2[N+](=O)[O-]	1994	1
1299496	predicted	3.21495532420874	6.47112160709177	enhancer	molregno	1299496	CSC(=S)c1ccc(cc1)C(=S)SC	8395	1
2029461	predicted	3.12568808115136	6.46504561912959	enhancer	molregno	2029461	COc1ccc(cc1OC)C2CC3=C(C(Nc4ccccc4N3)c5cccnc5)C(=O)C2	5304	1
2078104	predicted	3.82275	6.46009865293701	enhancer	molregno	2078104	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@](O)(C#C)[C@H]3O)c2n1	67	1
54414	predicted	3.38427865748782	6.45120445446153	enhancer	molregno	54414	[K+].[K+].[K+].[K+].[K+].Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc3cc(oc3cc2N(CC(=O)[O-])CC(=O)[O-])c4oc(cn4)C(=O)[O-])c1	1788	1
54414	predicted	3.38427865748782	6.45120445446153	enhancer	molregno	54414	[K+].[K+].[K+].[K+].[K+].Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc3cc(oc3cc2N(CC(=O)[O-])CC(=O)[O-])c4oc(cn4)C(=O)[O-])c1	1788	1
2076952	predicted	4.8465	6.44717951602504	both	molregno	2076952	C(Cc1c[nH]c2ccccc12)NCc3cccc4ccccc34	2166	1
1730743	predicted	3	6.44349322125761	enhancer	molregno	1730743	CCCCN(CCCC)CC(O)c1cccc2cc3c(Cl)cccc3cc12	9601	1
1420735	predicted	3.14745638372774	6.43765460432195	enhancer	molregno	1420735	CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H]5CCC[C@@H]5C(=O)O	1253	1
1309062	predicted	3.30159794963813	6.43605967329779	enhancer	molregno	1309062	NNC(=S)N\N=C(\C1C(=O)NC(=S)NC1=O)/C(=O)Nc2cccc(O)c2	8205	1
223934	predicted	3.07378939884649	6.43357731504395	enhancer	molregno	223934	CN(C)C1(CCC2(CC1)OCCO2)c3ccc(cc3)C(C)(C)C	2085	1
498124	predicted	3.77878337797522	6.42922455763987	enhancer	molregno	498124	O=C1Nc2ccccc2/C/1=C\c3ccc4ccccc4c3	734	1
83286	predicted	3.15907662755439	6.42038790625127	enhancer	molregno	83286	COc1cccc(c1)C(=O)N(C)C2CCCC[C@H]2N(C)C.Cc3ccc(cc3)S(=O)(=O)O	1412	1
1203028	predicted	3.09154209394262	6.42038790625127	enhancer	molregno	1203028	CC(C)c1ccc(N\C(=N/O)\c2ccc(Oc3cccc4CC(C)(C)Oc34)nc2)cc1	7724	1
91372	predicted	3	6.41211385372666	enhancer	molregno	91372	COc1cc(cc(OC)c1OC)C(=O)\C=C\c2ccc(SC)cc2	294	1
1480010	predicted	3	6.4119988685989	enhancer	molregno	1480010	COc1ccc2cc(ccc2c1)[C@H](C)C(=O)N3CC(O)CC3C(=O)NCCS	8927	1
1199894	predicted	3.17310978429427	6.40944151501515	enhancer	molregno	1199894	CC(C)c1cc(C)cc(Oc2ccc(cn2)\C(=N\O)\N3CCSCC3)c1	7719	1
1316520	predicted	3.22645393859016	6.40833817194817	enhancer	molregno	1316520	CC1=Nc2ccccc2/C/1=C\c3c(C)[nH]c4ccccc34	7236	1
1198807	predicted	3.22379341211643	6.39738943833159	enhancer	molregno	1198807	CSc1ccc(Oc2ccc(cn2)\C(=N\O)\NCc3ccccc3C)cc1	7685	1
1582527	predicted	3	6.38752230095149	enhancer	molregno	1582527	Nc1nc(cc(c2ccccc2Cl)c1C#N)c3nc4ccccc4[nH]3	5430	1
1219961	predicted	3.03527159740578	6.38520187729892	enhancer	molregno	1219961	CC(=O)Nc1cccc(c1)c2cccc3nccn23	7894	1
1177206	predicted	3.09256714551855	6.38220746388006	enhancer	molregno	1177206	COc1ccc2C=CC(=O)Oc2c1C(=O)\C=C\c3ccc(SC)cc3	634	1
706083	predicted	3.97487880821516	6.38127763442243	enhancer	molregno	706083	NC1=NC(=O)c2ncn(COCCOP3(=O)OCc4ccccc4O3)c2N1	4557	1
1752558	predicted	3.27116638377115	6.37795013355536	enhancer	molregno	1752558	Cc1cc(C)cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)c1	1602	1
416614	predicted	3	6.37725867305817	enhancer	molregno	416614	COc1ccc(cc1)c2nc3ccc(cc3n2O)[N+](=O)[O-]	2991	1
1916269	predicted	3.21563593065426	6.37398050082288	enhancer	molregno	1916269	Cc1ccc2CN(CCN(CC3CC3)c2n1)C(=O)NC4CC4.OC(=O)C(F)(F)F	10453	1
443281	predicted	3.16938610993678	6.36685759682101	enhancer	drug	MICROFOKIENOXANE A	C[C@@H]1CC[C@]23CO[C@@]4(C=C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@@H]2O)[C@@H]3[C@H]1C	3707	1
1310847	predicted	3	6.36685759682101	enhancer	molregno	1310847	C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(C)C[C@H]6O[C@@]16C	639	1
1283262	predicted	3.58483201953293	6.36060148371379	enhancer	molregno	1283262	CN1CC2=C(C(=O)c3ccccc3C2=O)C14C(=O)Nc5ccc(C)cc45	8069	1
1582832	predicted	3	6.35854205494043	enhancer	molregno	1582832	COC(=O)\C(=C\c1ccccc1)\CN2C(=O)C(=O)c3ccccc23	9343	1
1915515	predicted	3	6.35739120421516	enhancer	molregno	1915515	OC(=O)C(F)(F)F.C(NC1CCOCC1)C2OCCc3cn(CC4CC4)nc23	10657	1
1289415	predicted	3.33770010582979	6.34099110586397	enhancer	molregno	1289415	Cc1ccc(NC(=O)SCCC(=O)O)cc1NC(=O)SCCC(=O)O	8126	1
1914581	predicted	3	6.32382151349955	enhancer	molregno	1914581	COc1cc(CNC(C)c2ccc(F)c(F)c2)cc3OCCOc13.OC(=O)C(=O)O	10265	1
329172	predicted	3.19643149804945	6.30696922925653	enhancer	molregno	329172	OC(Cc1cccc(c1)c2cc(F)cc(F)c2)(P(=O)(O)O)P(=O)(O)O	2545	1
329207	predicted	3.19643149804945	6.30696922925653	enhancer	molregno	329207	OC(Cc1cccc(c1)c2ccc(F)cc2F)(P(=O)(O)O)P(=O)(O)O	2545	1
329252	predicted	3.28073942745683	6.30696922925653	enhancer	molregno	329252	OC(Cc1cccc(c1)c2cc(F)ccc2F)(P(=O)(O)O)P(=O)(O)O	2545	1
1515661	predicted	3.19684797677964	6.29658303704816	enhancer	molregno	1515661	CCOC(=O)Cn1c(SCCOc2cc(C)cc(C)c2)nc3ccccc13	8567	1
260025	predicted	3.23695549708373	6.29264608459809	enhancer	molregno	260025	CO[C@@H]1[C@H](OC)C(C)(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]12C	1787	1
265049	predicted	3.21366200074588	6.28987501028427	enhancer	molregno	265049	COc1ccc(cc1)c2nc(NCCN3CCOCC3)nc(O)c2C#N	1233	1
482075	predicted	3.20597718523608	6.28513158792497	enhancer	molregno	482075	NC1=Cc2nccc3cn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c(C1=O)c23	364	1
47858	predicted	3.56658353967302	6.28498939819215	enhancer	molregno	47858	[Na+].[Na+].CCCc1c2OC(=CC(=O)c2cc3c(cc(nc13)C(=O)[O-])C#N)C(=O)[O-]	137	1
1423274	predicted	4.2055	6.28353609981556	enhancer	molregno	1423274	CC(=O)Nc1ccc(Nc2ccccc2C(=O)N)cc1	8762	1
961004	predicted	3.24264793823797	6.28284556183857	enhancer	molregno	961004	CC1(C)N(C(=O)CN2CCOCC2)c3ccccc3C4=C1SSC4=S	7317	1
1300323	predicted	4.7911146631799	6.28068851215694	both	molregno	1300323	C\C(=C(\C)/CC1SCCCS1)\CC2SCCCS2	8251	1
499352	predicted	3	6.27773176449479	enhancer	molregno	499352	Cc1nc(C)c(CN2CCN(CC2)C(=O)c3cc(cc(c3)[N+](=O)[O-])[N+](=O)[O-])nc1C	409	1
1377857	predicted	3	6.26778254911177	enhancer	drug	DIFENAMIZOLE	CC(N(C)C)C(=O)Nc1cc(nn1c2ccccc2)c3ccccc3	9524	1
1863800	predicted	3	6.26739921104267	enhancer	molregno	1863800	Nc1nc(N)c2CC3(CCCN(Cc4nccs4)CC3)Oc2n1	10310	1
560662	predicted	3	6.26624167678455	enhancer	molregno	560662	OCC1CC1(CO)Cn2cnc3C(=O)N4C=C(NC4=Nc23)c5ccccc5	3884	1
1887776	predicted	3.15377223492268	6.25774086394487	enhancer	molregno	1887776	CC(C)NC(=O)N1CCC2(COCc3cnc(nc23)c4cccnc4)C1	10177	1
343264	predicted	3.62467464347437	6.25774086394487	enhancer	molregno	343264	C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCc1ccc(I)cc1	1959	1
1864167	predicted	3.02300066962833	6.25492540216462	enhancer	molregno	1864167	Cc1cc(C)n(CC(=O)N2CCCC2c3cc4cccnc4[nH]3)n1	10388	1
1430060	predicted	3.28241011616539	6.25443043615107	enhancer	molregno	1430060	Cc1cc(OC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])n(n1)c2ccccc2	8811	1
1321952	predicted	3.0924908822029	6.24139638556891	enhancer	molregno	1321952	Clc1cc(Cl)c2c(Cl)cc(Cl)c3NS(=O)Nc1c23	8376	1
497570	predicted	3	6.23267793009836	enhancer	molregno	497570	CC(=O)Cn1c(C)nc(N2CCOCC2)c1[N+](=O)[O-]	3558	1
1290271	predicted	3.02300066962833	6.22390307450371	enhancer	molregno	1290271	Cl.CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N	47	1
1202290	predicted	3	6.22390307450371	enhancer	molregno	1202290	Cc1ccc(\C(=N\O)\N2CCSCC2)c(Oc3cccc4ccccc34)n1	7700	1
265332	predicted	3.09388249968461	6.21351523164201	enhancer	molregno	265332	Oc1nc(NCCCN2CCOCC2)nc(c3cccnc3)c1C#N	1194	1
1752315	predicted	3.16878162053404	6.19708927237826	enhancer	molregno	1752315	CC(CCCc1ccc(C)cc1)c2cc(O)c3C4=C(CCNC4)C(C)(C)Oc3c2	1526	1
1905194	predicted	3	6.1958883423394	enhancer	molregno	1905194	O=C(N1CCCC1Cn2cccn2)c3cc4COCCc4s3	10089	1
1315616	predicted	3.07784270725055	6.19333707954079	enhancer	molregno	1315616	CCCCCCCCCCCOc1ccc(cc1OCCCCCCCCCCC)C(=O)C(=O)c2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2	8244	1
149142	predicted	3.08986936563425	6.19333707954079	enhancer	molregno	149142	CCCCCCCCCCCCCCCCCC(=O)OC1=Cc2c3C=C(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)c4cccc(c5cccc(C1=O)c25)c34	1426	1
1833717	predicted	3.25095249154482	6.19333707954079	enhancer	molregno	1833717	CCCCCCCCCCCCCCCC(=O)Oc1cc(\C=C\2/CCC\C(=C/c3ccc(OC)c(OC(=O)CCCCCCCCCCCCCCC)c3)\C2=O)ccc1OC	10019	1
1833716	predicted	3.25095249154482	6.19333707954079	enhancer	molregno	1833716	CCCCCCCCCCCCCCCC(=O)Oc1ccc(\C=C\2/CCC\C(=C/c3ccc(OC(=O)CCCCCCCCCCCCCCC)c(OC)c3)\C2=O)cc1OC	10019	1
1472305	predicted	3.10867674891822	6.19333707954079	enhancer	drug	7,4'-DI-O-PALMITOYLISOXANTHOHUMOL	CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[C@@H]2CC(=O)c3c(OC)cc(OC(=O)CCCCCCCCCCCCCCC)c(CC=C(C)C)c3O2	8889	1
258250	predicted	3.09468002898773	6.19333707954079	enhancer	molregno	258250	CCCCCCCCCCCCCCCCOc1ccc(\C=C\C(=O)OCCCOC(=O)\C=C\c2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1	389	1
1833714	predicted	3.10867674891822	6.19333707954079	enhancer	molregno	1833714	CCCCCCCCCCCCCCCC(=O)Oc1cc(\C=C\C(=O)\C=C\c2ccc(OC)c(OC(=O)CCCCCCCCCCCCCCC)c2)ccc1OC	10019	1
258251	predicted	3.09468002898773	6.19333707954079	enhancer	molregno	258251	CCCCCCCCCCCCCCCCOc1ccc(\C=C\C(=O)OCCOC(=O)\C=C\c2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1	389	1
258363	predicted	3.09468002898773	6.19333707954079	enhancer	molregno	258363	CCCCCCCCCCCCCCOc1ccc(\C=C(/C)\C(=O)OCCOC(=O)\C(=C\c2ccc(OCCCCCCCCCCCCCC)cc2)\C)cc1	389	1
1833715	predicted	3.10867674891822	6.19333707954079	enhancer	molregno	1833715	CCCCCCCCCCCCCCCC(=O)Oc1cccc(\C=C\C(=O)\C=C\c2cccc(OC(=O)CCCCCCCCCCCCCCC)c2)c1	10020	1
120294	predicted	3.5104783072648	6.19072804660924	enhancer	molregno	120294	N.N.N.N.NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)[C@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)NC(=O)[C@H](CCC(=O)O)NCc3cc(Br)cc(c3)C4(N=N4)C(F)(F)F	86	1
35653	predicted	3.11352517591993	6.18549583266632	enhancer	molregno	35653	COc1ccccc1S(=O)(=O)c2ccc(cc2)N3N=CC(=O)NC3=O	2163	1
704506	predicted	3	6.1783427869722	enhancer	molregno	704506	Cc1ccc(cc1)S(=O)(=O)N2C\C(=C/c3ccccc3F)\C(=O)\C(=C\c4ccccc4F)\C2	4546	1
1303054	predicted	3.01143937264017	6.17707169005974	enhancer	molregno	1303054	Nc1nc(cc(c2ccc(Cl)cc2)c1C#N)c3nc4ccccc4[nH]3	5430	1
199021	predicted	4.1142485158702	6.17678280019508	enhancer	molregno	199021	[O-][N+](=O)c1ccc(SSc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]	1313	1
1817425	predicted	3.02338596610997	6.17163341719173	enhancer	molregno	1817425	O=C1Nc2ccccc2C=C1c3cccc4ccccc34	734	1
855040	predicted	3	6.16824717853713	enhancer	molregno	855040	COc1ccc(cc1OC)C2CC3=C(C(Nc4ccccc4N3)c5ccncc5)C(=O)C2	5304	1
604139	predicted	3.01763579870289	6.16591386105222	enhancer	molregno	604139	OC1(c2ccccc2)c3ccccc3Oc4ccccc14	4245	1
1295392	predicted	3.11629550898233	6.16321506290797	enhancer	molregno	1295392	CCOC(=O)C1=Cc2cc(CSc3ccccc3)ccc2OC1=O	8361	1
93036	predicted	3.29365201259971	6.15140874142946	enhancer	molregno	93036	COCC(N1CCCCC1)C(=O)Oc2c(OC)cccc2OC	747	1
1157498	predicted	3.10614805086087	6.14754329586145	enhancer	molregno	1157498	CCCCCCCC\C=C/CCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4[C@H](CC[C@H]4[C@@H]3CC=C2C1)C(C)CCCOC(=O)CCCc5ccc(cc5)N(CCCl)CCCl	63	1
1157501	predicted	3.10614805086087	6.14754329586145	enhancer	molregno	1157501	CCCCCCCC\C=C/CCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CCC4[C@H](CC[C@H]4[C@@H]3CC=C2C1)C(C)COC(=O)CCCc5ccc(cc5)N(CCCl)CCCl	63	1
1404263	predicted	3	6.13690104564201	enhancer	molregno	1404263	COc1ccc(CNC(=O)C2CCN(CC2)S(=O)(=O)c3ccc(cc3)N4CCCC4=O)cc1	1730	1
629258	predicted	3.13071968632009	6.13584610135557	enhancer	molregno	629258	OC(=O)C1C(C(C1c2ccccc2)C(=O)O)c3ccccc3	4344	1
1886553	predicted	3.04093174960919	6.13492454378219	enhancer	molregno	1886553	O=C(N1CCO[C@@H]2CNC[C@H]12)c3occc3	10140	1
416632	predicted	3.03367464347437	6.12606989592066	enhancer	molregno	416632	CN(C)c1ccc(cc1)c2nc3ccc(cc3n2O)[N+](=O)[O-]	2991	1
1548391	predicted	3	6.1164293673366	enhancer	molregno	1548391	CC(C)CCCC(C)[C@H]1CCC2[C@@H]3CCC4Cc5nc6C[C@@]7(C)C(CC[C@@H]8C7C[C@@H](OC(=O)C)[C@@]9(C)C8C[C@@H]%10OC%11(CCC(C)CO%11)[C@H](C)[C@H]9%10)Cc6nc5C[C@]4(C)C3CC[C@]12C	8102	1
1897087	predicted	3.10614805086087	6.10623496299458	enhancer	molregno	1897087	COc1cc(ccc1NC(=O)C)n2ccnc2c3ccc(s3)C(=O)O	10626	1
1594577	predicted	3.01245886426345	6.10623496299458	enhancer	molregno	1594577	OC[C@]1(O)C[C@H]2CC[C@@H](C1)N2c3ccc(C#N)c4ccccc34	4032	1
312532	predicted	3.0411120555569	6.1019260668062	enhancer	molregno	312532	COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccc(cc4)[N+](=O)[O-]	1048	1
1730037	predicted	3	6.09421165126217	enhancer	molregno	1730037	CCCCN(CCCC)CC(O)c1cc2ccccc2c3ccc(Cl)cc13	9601	1
1730768	predicted	3	6.09421165126217	enhancer	molregno	1730768	CCCCN(CCCC)CC(O)c1cccc2c3ccccc3c(Cl)cc12	9601	1
274463	predicted	3.71575	6.09403737499123	enhancer	molregno	274463	C[N+]1(C)CCOC(O)(C1)c2ccc(Cc3ccc(cc3)C4(O)C[N+](C)(C)CCO4)cc2	2052	1
1317626	predicted	3	6.09265405765226	enhancer	molregno	1317626	O=Cc1ccc2ccocc12	8410	1
360687	predicted	3.09047069855343	6.09206467749933	enhancer	molregno	360687	CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(OCCCCCCON=C(c2ccc(Cl)cc2)c3ccc(Cl)cc3)c1	2768	1
67066	predicted	3	6.09059014878605	enhancer	molregno	67066	COc1c2OC(C)CC(=O)c2c(OC)c3ccoc13	1916	1
518556	predicted	4.036	6.08640519381996	enhancer	molregno	518556	COc1ccc(NC(=O)CC(CC(=O)O)c2ccccc2)cc1	3763	1
1575030	predicted	3.6695	6.08618164955226	enhancer	molregno	1575030	O=C(NCc1nc2ccccc2[nH]1)NCc3nc4ccccc4[nH]3	8669	1
258136	predicted	3.14442253007174	6.08545157531361	enhancer	molregno	258136	CCCCCCCCCCCCCC(=O)OCC(COC(=O)\C=C\c1ccc(OCCCCCCCC)cc1)OCCCCCCCCCCCCCC=O	336	1
1753253	predicted	3.19684797677964	6.08545157531361	enhancer	molregno	1753253	NC1=NC(=O)C2=C(NCC(=N2)COc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1	21	1
76367	predicted	3.19684797677964	6.08545157531361	enhancer	molregno	76367	N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O	461	1
409825	predicted	3.19684797677964	6.08545157531361	enhancer	molregno	409825	NC(=N)NCCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc2ccccc2	139	1
1971258	predicted	3.23695549708373	6.07792961938426	enhancer	molregno	1971258	[O-][N+](=O)c1ccc(Nc2c3ccccc3nc4c5ccccc5[nH]c24)cc1	10882	1
1200135	predicted	3.38359274556366	6.07004708628222	enhancer	molregno	1200135	O\N=C(/NCc1ccccc1)\c2ccc(Oc3ccc4ccccc4c3)nc2	7685	1
1854653	predicted	3.63920638372774	6.07004708628222	enhancer	molregno	1854653	Fc1cccc(C2Nc3nonc3NC4=C2C(=O)CCC4)c1F	10596	1
1854651	predicted	3.63920638372774	6.07004708628222	enhancer	molregno	1854651	Fc1ccc(C2Nc3nonc3NC4=C2C(=O)CCC4)c(F)c1	10596	1
1904188	predicted	3	6.06961784900363	enhancer	molregno	1904188	Cc1noc(NC(=O)c2ccc(F)cc2)n1	203	1
248118	predicted	3.10167838895297	6.06175499546906	enhancer	molregno	248118	CCCCCCCCCCCCCCCC(=O)OCC(COCc1ccc(cc1)C(=O)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	1410	1
1032955	actual	3	6.06069784035361	enhancer	molregno	1032955	COC\C=C\C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCc5ccccn5	6508	1
1207442	actual	3	6.06069784035361	enhancer	molregno	1207442	CSc1ccccc1NC(=O)COC(=O)CCc2ccccc2	7785	1
1420875	predicted	3.14745638372774	6.05782838336809	enhancer	molregno	1420875	CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]4CCC[C@@H]4C(=O)O	1979	1
162866	predicted	3.0853646631799	6.05299430824238	enhancer	molregno	162866	CN(C)Cc1ccc2[C@@H](OC(=O)C)[C@H](Sc3ccc(C)cc3n12)c4ccccc4	825	1
1307608	predicted	3.21495532420874	6.05227248832526	enhancer	molregno	1307608	CN1C(=O)n2c(c3ccccc3)c(c4ccccc4)n2C1=O	8404	1
1148195	predicted	4.14177130440411	6.05141946475521	enhancer	molregno	1148195	[Cl-].CC(C)(CCS(=O)(=O)CC[N+](C)(C)C)N(Cl)Cl	7486	1
1917313	predicted	3	6.04372159057179	enhancer	molregno	1917313	CNC(=O)COC1COC2(CCN(Cc3cccnc3)CC2)C1.OC(=O)C(F)(F)F	10401	1
431042	predicted	3.07784270725055	6.04369293705577	enhancer	molregno	431042	CCOc1ccc2c(c1)n3ncc(C(=O)c4cccnc4)c3n[n+]2[O-]	813	1
1854628	predicted	3.54465739610867	6.04369293705577	enhancer	molregno	1854628	Clc1ccccc1C2Nc3nonc3NC4=C2C(=O)CCC4	10596	1
1314606	predicted	3.04360602492206	6.04369293705577	enhancer	molregno	1314606	C1CSCc2ccc(CSCCS1)s2	3795	1
1148999	predicted	3.26139471051487	6.04155237960731	enhancer	molregno	1148999	Cc1nc(sc1C(=O)N2N=C(CC2c3ccccc3O)c4cccnc4)c5cnccn5	7514	1
1431023	predicted	3.29956355783422	6.03376155560808	enhancer	molregno	1431023	Nc1ccc2[nH]c3cnc(NCc4ccccc4)cc3c2c1	7558	1
1202009	predicted	3.34798303127762	6.02308758176204	enhancer	molregno	1202009	Cc1ccc(Oc2ncccc2\C(=N\O)\NCc3ccncc3)c4CCCc14	7703	1
1752030	predicted	3	6.01796950094454	enhancer	molregno	1752030	Cl.CN(C)CCCNc1c2ccccc2nc3c1c(C)nn3C	9761	1
1114988	predicted	3.12942516141377	5.99888719141327	enhancer	molregno	1114988	CCN(CC)CCCN1C(=O)c2ccccc2N=C1SCC(=O)NCC3CCCO3	7393	1
2080301	predicted	3.96632571985777	5.99758543908383	enhancer	molregno	2080301	NC(=O)c1sccc1c2ccccc2	11522	1
1731215	predicted	3.13643540705996	5.99564859086236	enhancer	molregno	1731215	OC(=O)C1CCc2c(C1)c(nn2c3cccc(c3)C(F)(F)F)C(=O)O	9607	1
457710	predicted	3.37738252891845	5.99041220673419	enhancer	drug	17-DIHYDROPSEUROTIN A	CC\C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)[C@@H](O)[C@](NC2=O)(OC)C(O)c3ccccc3	3406	1
829834	predicted	3.16816026640342	5.99037779932069	enhancer	molregno	829834	CCCN(CCC)CCCNC(=O)Cn1cc2CCc3oc(C(=O)N4CCCC4)c(C)c3c2n1	4904	1
56396	predicted	3.00460013392567	5.98491245204531	enhancer	molregno	56396	C=CCSC(=S)OCCOc1ccc(Oc2ccccc2)cc1	1983	1
1899672	predicted	3.53938481993764	5.98177809863601	enhancer	molregno	1899672	CC(=O)NCc1cccc(c1)n2ccnc2c3cccc(c3)C(=O)O	10446	1
1199092	predicted	3.10614805086087	5.96924068499879	enhancer	molregno	1199092	CC(C)(C)CN\C(=N/O)\c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1	7711	1
313858	predicted	3.08655489214713	5.96844094528851	enhancer	molregno	313858	OC(=O)c1cc(NS(=O)(=O)c2ccc(cc2)c3ccc(cc3)S(=O)(=O)Nc4cc(cc(c4)C(=O)O)C(=O)O)cc(c1)C(=O)O	2442	1
255704	predicted	3	5.96436251333273	enhancer	molregno	255704	C1CC2NC1CC2c3ccnnc3	344	1
1631457	predicted	3.0849184406887	5.95888213879021	enhancer	molregno	1631457	Cc1ccc(cc1)S(=O)(=O)O[C@H]2[C@@H](CO)O[C@H]([C@@H]2O)N3C=CC(=NC3=O)N	364	1
309864	predicted	3	5.95702816429318	enhancer	molregno	309864	CCN(CC)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC	2414	1
1841962	predicted	3	5.95496982459128	enhancer	molregno	1841962	CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N	140	1
544641	predicted	3.86853491229497	5.95362568264905	enhancer	molregno	544641	Cl.Cl.CC1(C)N=C(N)N=C(N)N1c2cc(cc(c2)C(=O)O)N3C(=NC(=NC3(C)C)N)N	711	1
1297525	predicted	3.03316166738934	5.9513427613297	enhancer	molregno	1297525	COC(=O)C1(CCCC1)NC(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	8144	1
1678369	predicted	4.59134362315004	5.95093030679482	both	molregno	1678369	CC(=O)Nc1sc2CNCc2c1c3nc4ccccc4s3.OC(=O)C(F)(F)F	8588	1
1678369	predicted	4.59134362315004	5.95093030679482	both	molregno	1678369	CC(=O)Nc1sc2CNCc2c1c3nc4ccccc4s3.OC(=O)C(F)(F)F	8588	1
614379	predicted	3.26377805801624	5.94664304824334	enhancer	molregno	614379	CN1C(=O)N(C)C(=O)C(=CNc2cc(ccc2C(=O)O)C(=O)O)C1=O	4278	1
2086582	predicted	3.10103767869128	5.94208102940492	enhancer	molregno	2086582	CCN1CCC[C@@H]2[C@@H](C[C@@H]3CC[C@@H]4[C@@H]5C[C@@H]6[C@@H](C[C@@H](C)C[C@@H]6N(C)C5)C[C@@H]4N3)C[C@H](C)C[C@H]12	361	1
2086580	predicted	3.10103767869128	5.94208102940492	enhancer	molregno	2086580	C[C@H]1C[C@H](C[C@@H]2CC[C@@H]3[C@@H]4C[C@@H]5[C@@H](C[C@@H](C)C[C@@H]5N(C)C4)C[C@@H]3N2)[C@@H]6CCCN(C)[C@@H]6C1	361	1
442454	predicted	3.06996017414851	5.9408706366126	enhancer	drug	SUBEROSENOL B	C[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C(=C)[C@@]13CC2(C)C	3326	1
442453	predicted	3.06996017414851	5.9408706366126	enhancer	drug	SUBEROSENOL A	C[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C(=C)[C@@]13CC2(C)C	3326	1
121215	predicted	3.04360602492206	5.93920629870189	enhancer	molregno	121215	COc1ccc(cc1)C(OCCN2CCC=C(C2)C(=O)O)(c3ccc(OC)cc3)c4ccc(OC)cc4	1592	1
1594523	predicted	3.03141933049692	5.93737992837357	enhancer	molregno	1594523	Fc1ccc(cc1)C(O[C@H]2C[C@H]3CC[C@@H](C2)N3)c4ccc(F)cc4	716	1
97015	predicted	3.43780478176328	5.93387131377002	enhancer	molregno	97015	CC1(C)CC2(CC(C)(C)c3ccc(O)c(NC(=O)N)c23)c4cc(O)c(NC(=O)N)cc14	2211	1
1300519	predicted	3.12487503846245	5.9334960995575	enhancer	molregno	1300519	O=C1Oc2ccccc2C(=O)/C/1=C/3\SSC(=C3)c4ccccc4	8254	1
1154162	predicted	3.1938375	5.9333976004965	enhancer	molregno	1154162	Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)C(=C)[C@H]3O)c2n1	2223	1
132581	predicted	3.68952655700878	5.93310870194123	enhancer	molregno	132581	CCOC(=O)CCCN1[C@H]2[C@H](C(=O)c3cc4OCOc4cc23)c5cc(OC)c(OC)cc5C1=O	320	1
2076949	predicted	4.9835	5.9303985118955	both	molregno	2076949	C(Cc1c[nH]c2ccccc12)NCc3cccc4ncccc34	2166	1
2076950	predicted	5.4195	5.9303985118955	both	molregno	2076950	C(Cc1c[nH]c2ccccc12)NCc3cccc4cnccc34	2166	1
1678394	predicted	4.20323696808444	5.9277828082614	enhancer	molregno	1678394	CCC(C)SSC(C)CC	9533	1
2087712	predicted	3.21495532420874	5.9236820353629	enhancer	molregno	2087712	OC(=O)Cc1cc(CC(=O)O)cc(c1)c2ccccc2	11589	1
1148196	predicted	3.24145295724699	5.9215461354653	enhancer	molregno	1148196	[Cl-].CC(C)(CCS(=O)(=O)CCC[N+](C)(C)C)N(Cl)Cl	7486	1
48603	predicted	3.16138391033941	5.9189400755939	enhancer	molregno	48603	[Na+].[Na+].[Na+].CCCc1c2OC(=CC(=O)c2cc3c(cc(nc13)C(=O)[O-])C(=O)[O-])C(=O)[O-]	137	1
1893913	predicted	3	5.91189369208001	enhancer	molregno	1893913	COCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]12)S(=O)(=O)c3cccs3	10140	1
1309266	predicted	3.07076536724058	5.90678722530566	enhancer	molregno	1309266	C=CCOC(=O)CC[N+]1=CCC(O1)(c2ccccc2)c3ccccc3	8339	1
1860393	predicted	3.09547285558708	5.90503410170581	enhancer	molregno	1860393	OC(=O)c1ccc(cc1)C2CC(=O)Nc3c2ncn3c4cccc(F)c4	10236	1
1863071	predicted	3.76225	5.90503410170581	enhancer	molregno	1863071	Cc1nc2cc(nn2c(O)c1C)C3CCN(CC3)C(=O)c4ccccn4	10161	1
1302211	predicted	3	5.90503410170581	enhancer	molregno	1302211	CC12CC(C(C(=O)Nc3ccc(F)cc3)C(=O)N1)c4ccccc4O2	8402	1
1854621	predicted	3.1811310272021	5.90503410170581	enhancer	molregno	1854621	Fc1ccccc1C2Nc3nonc3NC4=C2C(=O)CCC4	10596	1
1877755	predicted	3.02907068328137	5.90275695015006	enhancer	molregno	1877755	CN(CCc1ccncc1)C(=O)C2CSCN2C(=O)CC(C)(C)C	10169	1
1496583	predicted	3.31145105069715	5.90270230194946	enhancer	molregno	1496583	CC=Cc1cccnc1	9022	1
148971	predicted	3.95075066962833	5.90109030828588	enhancer	molregno	148971	C(c1c[nH]cn1)c2nc(cs2)c3cccc4cccnc34	696	1
93338	predicted	3.66706714551855	5.89952110207469	enhancer	molregno	93338	COc1cc(cc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12)[N+](=O)[O-]	1181	1
1175089	predicted	3.22529909097829	5.8941572073434	enhancer	molregno	1175089	COc1ccc(C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)O)c(OC)c1	7615	1
458793	predicted	3.10609477557531	5.88211753234398	enhancer	molregno	458793	Cc1ccc(cc1)C2=NOC(CO)CC2	3432	1
1548766	predicted	3	5.87477215641732	enhancer	molregno	1548766	Cc1csc(N)c1c2nc3ccccc3s2	3832	1
1200761	predicted	3.24565647598264	5.87305517130981	enhancer	molregno	1200761	Cc1cccc(c1)c2occ(Cn3cnc(C)c3)n2	7677	1
1340361	predicted	3	5.87267429224707	enhancer	molregno	1340361	Cl.CCc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(n2)N4CCCC4)cc1	8457	1
1340361	predicted	3	5.87267429224707	enhancer	molregno	1340361	Cl.CCc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(n2)N4CCCC4)cc1	8457	1
1745607	predicted	3.42989914621521	5.87267429224707	enhancer	molregno	1745607	COc1ccc(cc1)C(=O)\C=C\c2cc(\C=N\c3nccs3)c(O)c(c2)C(C)(C)C	9746	1
1328025	predicted	3.01556854145011	5.87267429224707	enhancer	molregno	1328025	COC(=O)C1CCC(=O)N1C(c2ccccc2)c3cc(OC)c(OC)c(OC)c3	8103	1
645879	predicted	3	5.87267429224707	enhancer	molregno	645879	OCCSC1=C(SCCO)C(=O)N(C1=O)c2ccc(OC(F)(F)F)cc2	4414	1
1893064	predicted	3.13466201221873	5.87267429224707	enhancer	molregno	1893064	C(N1CCC(C1)Nc2ncnc3CCNCCc23)c4ccccc4	10591	1
389788	predicted	3.14201022600963	5.87267429224707	enhancer	molregno	389788	COc1ccc2OC(=O)Sc2c1C(=O)\C=C\c3ccc(Br)cc3	2952	1
1875960	predicted	3.55260842325098	5.87267429224707	enhancer	molregno	1875960	COc1ccc(CCNC(=O)Nc2cc(C)nn2C)cc1	10501	1
98597	predicted	3	5.87267429224707	enhancer	molregno	98597	C1CC2NC1CCc3cnncc23	2049	1
1538357	predicted	3.6189692819979	5.87065837909178	enhancer	molregno	1538357	COc1ccc2[nH]cc(C(=O)CNc3nccs3)c2c1	9162	1
1762699	predicted	3.06561599225988	5.87038068796568	enhancer	molregno	1762699	CCCCCCCCNc1c2ccccc2nc3ccccc13	2376	1
978052	actual	3	5.86530142610254	enhancer	molregno	978052	COc1ccc(OC)c(NC(=O)c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)c1	6637	1
1244504	actual	3	5.86530142610254	enhancer	molregno	1244504	Cc1ccccc1C(=O)Nc2c(C)nc(O)nc2O	7805	1
172158	predicted	3.39369595355928	5.86068789333487	enhancer	molregno	172158	CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N	332	1
1853120	predicted	3.1248494123577	5.86015556510443	enhancer	molregno	1853120	Cc1cccc2c1nc3COC[C@H](CNC(=O)CCC(=O)O)n23	10337	1
1199555	predicted	3.03083404166767	5.85864549291578	enhancer	molregno	1199555	Cc1cc(C)cc(Oc2ccc(cn2)\C(=N\O)\N3CCCc4ccccc34)c1	7710	1
1200907	predicted	3.2104829612694	5.85864549291578	enhancer	molregno	1200907	O\N=C(/NC1CCc2ccccc12)\c3ccc(Oc4ccc(Cl)cc4)nc3	7686	1
1301561	predicted	3.00857952948013	5.85480003493601	enhancer	molregno	1301561	COc1cc(CN(C)N2C(=O)c3cccc4cc(cc(C2=O)c34)[N+](=O)[O-])cc(OC)c1OC	8147	1
1898550	predicted	3.00872120498441	5.84374084838188	enhancer	molregno	1898550	OC(=O)C1(CCN(CC1)C(=O)c2ccc3sccc3c2)n4cccn4	10259	1
690355	predicted	3	5.84089540681862	enhancer	molregno	690355	CN1C(=O)Oc2cc(ccc12)C3=C(C(=O)OC3)c4ccc(cc4)S(=O)(=O)C	4510	1
1884561	predicted	3	5.83826853367776	enhancer	molregno	1884561	Cc1cc(CCC(=O)N2CC[C@H](O)C2)ccc1Br	10638	1
1227263	predicted	3.05838203043791	5.83653569759426	enhancer	molregno	1227263	CCOC(=O)Cc1csc(NC(NC(=O)OCC)(C(=O)OCC)C(F)(F)F)n1	7908	1
2009911	predicted	3.1661316232413	5.83563640583506	enhancer	molregno	2009911	OC(=O)CCNC(=O)c1nc(c2cccnn2)c3N(Cc4ccccc4)C(=O)C(=Cc3c1O)c5ccccc5	11029	1
2071584	predicted	3.0853646631799	5.83483897128669	enhancer	molregno	2071584	Cc1nc(N)sc1Br	11441	1
196704	predicted	3.91375	5.83118134416059	enhancer	molregno	196704	[Br-].[Br-].C1CC=CC(C1)[N@@+]23CCC45C2CC6C7C(OCC=C6C3)N8C9C%10C%11CC%12C9(CC[N@+]%12(CC%11=CCOC%10N(C47)c%13ccccc5%13)C%14CCCC=C%14)c%15ccccc8%15	1186	1
281457	predicted	3.10634389630321	5.82805570577274	enhancer	molregno	281457	CO[C@@H]1C2N(C1=O)C(=C(COC(=O)c3ccccc3OC(=O)C)CS2(=O)=O)C(=O)OC(C)(C)C	1684	1
1622473	predicted	3.01683732173718	5.82753789212658	enhancer	molregno	1622473	COc1cccc(Cc2cnc(NC(=O)c3occc3)s2)c1	9502	1
164349	predicted	3.02244976231624	5.82753789212658	enhancer	molregno	164349	O=S1(=O)N=CNc2cccnc12	318	1
1242320	actual	3	5.82557590031178	enhancer	molregno	1242320	COc1ccc(CN2CCNC(=O)C2CC(=O)N3CCCN(CC3)C(=O)C)cc1OC	5747	1
896641	actual	3	5.82557590031178	enhancer	molregno	896641	COc1ccccc1NC(=O)CSC2=NC(=O)N(CCN3CCOCC3)C4=C2CCC4	6632	1
1084993	predicted	3.08288661230522	5.8238438087901	enhancer	molregno	1084993	O=C(NCc1cccs1)C2CCCN(C2)S(=O)(=O)c3c[nH]cn3	4645	1
1586373	predicted	3	5.82336804979196	enhancer	molregno	1586373	CCOC(=O)c1oc2c(C#N)c(OC)cc(OC)c2c1C	9354	1
194293	predicted	3.21939839997677	5.81852572951522	enhancer	molregno	194293	CC(C)n1c2ccccc2c3cc(N)c(Cl)cc13	2137	1
1582528	predicted	3.01143937264017	5.81530482949596	enhancer	molregno	1582528	Nc1nc(cc(c2cccc(Cl)c2)c1C#N)c3nc4ccccc4[nH]3	5430	1
1701565	predicted	3.01250911328144	5.80633718008482	enhancer	molregno	1701565	C\C(=N/NC(=O)COc1ccc(cc1)[N+](=O)[O-])\c2occc2	7775	1
559914	predicted	3	5.80111712294651	enhancer	molregno	559914	OP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=CC(=O)NC2=O)Oc3ccncc3	581	1
556425	predicted	3	5.80111712294651	enhancer	molregno	556425	OP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=CC(=O)NC2=O)Oc3cccnc3	581	1
1355869	predicted	3.03367464347437	5.7929724844057	enhancer	molregno	1355869	CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(Oc5ccccc5)cc34.OC(C(O)C(=O)O)C(=O)O	1220	1
2089683	predicted	3.03367464347437	5.79019877745663	enhancer	molregno	2089683	CN1N=C2C(C(Oc3ccccc23)c4ccccc4)C1c5ccc(C)cc5	11608	1
2089682	predicted	3.03367464347437	5.79019877745663	enhancer	molregno	2089682	CN1N=C2C(C(Oc3ccccc23)c4ccccc4)C1c5cccc(C)c5	11608	1
452658	predicted	4.40330962708969	5.78885397053833	enhancer	molregno	452658	Cc1nccc2c3ccccc3n(CCCc4ccccc4)c12	3743	1
724751	actual	3	5.78837041556533	enhancer	molregno	724751	CCOC(=O)C1=C(C)NC(=O)NC1c2c(O)ccc3ccccc23	6541	1
1486565	predicted	3.3796366487065	5.78755958268235	enhancer	molregno	1486565	COC(=O)N(C)\C(=N/[N+](=O)[O-])\N(CC1CCOC1)C(=O)OC	8970	1
1316459	predicted	3	5.77998895298291	enhancer	molregno	1316459	C1CCC\N=C\2/C=CC=CC=C2NCCc3cccc(CC\N=C\4/C=CC=CC=C4NCC1)c3	8136	1
99388	predicted	3.10679024722506	5.77991346037372	enhancer	molregno	99388	CCOC(=O)N1CCCC(OC(=O)C)(C1=O)c2ccccc2	1713	1
197342	predicted	3.06166808333535	5.77680174293172	enhancer	molregno	197342	OC(=O)CC(O)(CSCCCCCCc1ccc(cc1)C(=O)O)C(=O)O	1722	1
1914239	predicted	3.19555573813659	5.77452553210019	enhancer	molregno	1914239	Cl.Cc1n[nH]c2ncc(CNC3CCCN(C3)c4ncccn4)cc12	10582	1
1893257	predicted	3.31524611646109	5.77304830736857	enhancer	molregno	1893257	CCCn1cc(C(=O)NC(CC(=O)O)c2ccccc2F)c(C)n1	10623	1
785691	predicted	3.24657900603427	5.76697854784265	enhancer	molregno	785691	CN1CCc2nc(N)nc(c2C1)c3nc(N)nc4CCN(C)Cc34	6261	1
1311006	predicted	3.62214839997677	5.76364646301221	enhancer	molregno	1311006	Cl.Cc1cccc2CC(Nc12)c3c(C)[nH]c4ccccc34	4197	1
1318478	predicted	3	5.76256021559016	enhancer	molregno	1318478	COc1ccc2c(c1)c3CCc4ccccc4c3n2CCN(C)C	8115	1
1308251	predicted	3.11796510698219	5.76198203936254	enhancer	molregno	1308251	Brc1cc2OCOc2cc1C3SCCS3	8332	1
1200555	predicted	3.28221263995954	5.76164156091963	enhancer	molregno	1200555	CN(Cc1occc1)\C(=N/O)\c2ccc(C)nc2Oc3cccc4CCCCc34	7687	1
515187	predicted	3.15786222095205	5.75891815220602	enhancer	molregno	515187	C=CC1CC(=O)c2ccccc2O1	3547	1
177875	predicted	3.19684797677964	5.75782727356595	enhancer	molregno	177875	CC(O)[C@H](NC(=O)[C@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)CCCN=C(N)N)C(=O)N	52	1
1753543	predicted	3	5.75345722425348	enhancer	molregno	1753543	COc1ccc2CC3[C@H](C)[C@](C)(CCN3CCc4ccccc4)c2c1	242	1
1409361	actual	3	5.75332766665861	enhancer	molregno	1409361	CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c3oc4ccccc4c3C	4397	1
1068171	predicted	3.04245922034435	5.75313642392211	enhancer	molregno	1068171	CCCCCCCCNc1cc(NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C)C(=O)NC3=O)ncn1	612	1
1318550	predicted	3.97542464347437	5.75212714354866	enhancer	molregno	1318550	Cl.CCCCCC\C=C\1/CCC(CN2CCCC2)C1=O	7886	1
1225408	predicted	3.66525	5.75123073479747	enhancer	molregno	1225408	CC(C)CC1COc2cc(Br)ccc2[S+](=O)([O-])N1Cc3ccc(Cl)cc3	7911	1
196376	predicted	3.71575	5.75117811348432	enhancer	molregno	196376	Nc1nc(O)c2N(CCN3CCCCC3)C(=O)N(C4OC(CO)[C@@H](O)[C@H]4O)c2n1	541	1
1887696	predicted	3	5.75117811348432	enhancer	molregno	1887696	Cn1cc(cn1)c2nnn3CC(CNCc4ccccn4)OCc23	10291	1
1067530	predicted	3.64925	5.75117811348432	enhancer	molregno	1067530	C(CNc1cc2c(cn1)[nH]c3ccccc23)Cc4ccccc4	7144	1
97122	predicted	3.17851906747757	5.74814755726761	enhancer	molregno	97122	CC1(C)CC2(CC(C)(C)c3cc(NC(=O)N)c(O)cc23)c4cc(O)c(NC(=O)N)cc14	2211	1
1308116	predicted	3.17310978429427	5.74255399606126	enhancer	molregno	1308116	COC(=O)C1=C(OC(C1)c2ccc(OC)c(OC)c2)c3ccc(OC)c(OC)c3	8439	1
1855802	predicted	3	5.73423880496375	enhancer	molregno	1855802	Clc1ccccc1CS(=O)(=O)N2CCC3(CC2)OCCS3	10198	1
23834	predicted	3	5.73388207345113	enhancer	molregno	23834	NC[C@H]1O[C@@H](O[C@@H](CNC(=O)c2ccccc2)[C@@H]3C[C@@H](O)[C@@H](O3)N4C=CC(=O)NC4=O)[C@H](O)[C@@H]1O	271	1
1830094	predicted	3.18981850622388	5.73088675136065	enhancer	molregno	1830094	CCCC1=CC(=O)Oc2c1c(OCCN3CCOCC3)cc4oc(cc24)c5noc(n5)C(F)(F)F	10002	1
214672	predicted	3.72174250108401	5.72776027323488	enhancer	molregno	214672	NCCc1nnc2CN=C(c3ccccc3)c4ccccc4n12	1419	1
1356366	predicted	3.06002752783575	5.72633463728347	enhancer	drug	PURPUREALIDIN E	CN(C)CCCOc1c(Br)cc(CCN)cc1Br	2609	1
1115016	predicted	3.09256714551855	5.71957107882481	enhancer	molregno	1115016	Fc1ccccc1C(=O)Nc2c3CS(=O)(=O)Cc3nn2c4ccc(Cl)cc4	7364	1
1738612	predicted	3.77345369805433	5.71878806022244	enhancer	molregno	1738612	Cl.OCN1CCN(CCCN2C(=O)\C(=C\c3ccccc3)\Oc4ccccc24)CC1	9712	1
1287813	predicted	3	5.71850880662161	enhancer	molregno	1287813	ClCCOCCO[C@@H]1[C@@H](CN=[N+]=[N-])OCO[C@H](CN=[N+]=[N-])[C@H]1OCCOCCCl	1599	1
1853870	predicted	3.6815	5.7182620597273	enhancer	molregno	1853870	CN1CCN(CC1)c2ncc(C(=O)Nc3cccc(c3)C(=O)C)c(C)n2	10448	1
1879766	predicted	3	5.71793517038698	enhancer	molregno	1879766	Fc1ccc(cc1)C2CN(CCO2)c3ncnc4[nH]ncc34	10263	1
1542572	predicted	3.06866120787676	5.71703834208716	enhancer	molregno	1542572	CC1=CN([C@@H]2O[C@H](CO)[C@](O)(C#C)[C@H]2O)C(=O)NC1=O	612	1
14036	predicted	3.10634389630321	5.71689135812635	enhancer	molregno	14036	CO[C@@H]1[C@@H]2N(C1=O)C(=C(C)C(SC3=NC(=O)C(=O)NN3C)S2(=O)=O)C(=O)c4ccccc4	1911	1
144903	predicted	3.02453404760355	5.71686788031816	enhancer	molregno	144903	OC(=O)CCC[C@H](NC(=O)Oc1cc(F)c(N(CCCl)CCCl)c(F)c1)C(=O)O	2088	1
169064	predicted	3.22346722877321	5.71380755069719	enhancer	molregno	169064	C[C@H]1CCCC(O)C(O)C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c2csc(C)n2)\C	877	1
2087719	predicted	3.21495532420874	5.71052909888097	enhancer	molregno	2087719	Cc1ccc(s1)c2cc(CC(=O)O)cc(CC(=O)O)c2	11590	1
1859390	predicted	3.07487860680884	5.70969232051729	enhancer	molregno	1859390	O=C(NC1CCCC1)C2=CC3=C(CC(CC3=O)c4cccs4)NC2=O	5265	1
1081709	predicted	3	5.70871517340655	enhancer	molregno	1081709	COc1ccc(OC)c(NC(=O)CSC2=NC(=O)N(CCN(C)C)C3=C2CCC3)c1	6632	1
492246	predicted	3.04721843660471	5.70596148102603	enhancer	molregno	492246	CC[C@@H]1OC(=O)c2c(OC)c(OC)c(OC)cc12	352	1
1916504	predicted	3.27323084968623	5.69785969213108	enhancer	molregno	1916504	COCCNC(=O)c1cc(c2cc[nH]n2)n3ccccc13.OC(=O)C(F)(F)F	10527	1
1744782	predicted	3	5.69693550649875	enhancer	molregno	1744782	Cc1cc2ccccc2n1CCC(=O)N	9696	1
1742435	predicted	3.01150033481416	5.69528088515602	enhancer	molregno	1742435	C\C(=N/c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)\N=C(/C)\N)\N	9665	1
1871355	predicted	3.15211796568684	5.69413416737375	enhancer	molregno	1871355	Cc1oc(CNC(=O)Cc2cccc(OC(F)F)c2)cc1C(=O)O	10391	1
559690	predicted	3.13758330990419	5.69240945630801	enhancer	molregno	559690	NC1=NC2=C(NC(O)N2CCOCP(=O)(O)O)C(=O)N1	3801	1
1856614	predicted	3.0832329415718	5.69082972445117	enhancer	molregno	1856614	CC(C)NC(=O)N1CCOC2(CCCNC2)C1	10343	1
600077	predicted	3.17310978429427	5.68757480815243	enhancer	molregno	600077	OC1(CCN(CCCN2Cc3ccccc3CCc4ccccc24)CC1)c5ccc(Cl)cc5	4225	1
1420436	predicted	3	5.68733736253103	enhancer	molregno	1420436	COc1c2OCOc2cc3[C@H]([C@H]([C@@H]4COC(=O)[C@@H]4c13)C(=O)n5ccnc5)c6ccc7OCOc7c6	8738	1
170158	predicted	3	5.68713178348247	enhancer	molregno	170158	C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](CO)CCCc2ccccc2	210	1
2078100	predicted	3.14477487687017	5.68613064784892	enhancer	molregno	2078100	Nc1nc(Cl)nc2c1ncn2[C@@H]3O[C@H](CO)[C@](O)(C#C)[C@H]3O	67	1
708570	predicted	3	5.6857998111488	enhancer	molregno	708570	C[S+]([O-])c1ccc(cc1)C(=O)N[C@@H](CCN2[C@@H]3CC[C@H]2CC(C3)n4c(C)nc5ccncc45)c6cccc(F)c6	4583	1
1762698	predicted	3.4345077506077	5.68253852965566	enhancer	molregno	1762698	CCCCCCCNc1c2ccccc2nc3ccccc13	2376	1
1147781	predicted	3.07105594170326	5.68043584127415	enhancer	molregno	1147781	Cc1nn(C)c(C)c1[N+](=NC#N)[O-]	7479	1
546808	predicted	3.47826497051893	5.67971201023069	enhancer	molregno	546808	Cl.Cl.NC(=N)c1nn(C2OC(CO)[C@H](O)C2O)c(N)c1C(=N)N	364	1
605551	predicted	3.82275	5.67787580102117	enhancer	molregno	605551	Nc1nc(N)c2nn(nc2n1)C3O[C@H](CO)[C@@H](O)[C@H]3O	766	1
1289839	predicted	3	5.67767142086137	enhancer	molregno	1289839	OCC(=O)CC(=O)C(=O)Nc1cccc(c1)C(F)(F)F	8236	1
212922	predicted	3.04360602492206	5.67489169456911	enhancer	molregno	212922	CN1CCN(CC1)c2cc(nc3ccccc23)c4ccc5cc(C)ccc5c4	788	1
1917412	predicted	3.06996017414851	5.6744772371513	enhancer	molregno	1917412	OC(=O)C(F)(F)F.O=C(N1CC[C@@H]2[C@@H]1CCN2C3CCOCC3)c4cscn4	10403	1
157585	predicted	3.516	5.67278850383071	enhancer	molregno	157585	CC1(C)N=C(N)N=C(N)N1c2cccc(c2)C(=O)CCl	711	1
155463	predicted	3.516	5.67278850383071	enhancer	molregno	155463	CC1(C)N=C(N)N=C(N)N1c2ccc(cc2)C(=O)CCl	711	1
547251	predicted	3.0853646631799	5.67027737833791	enhancer	molregno	547251	Cl.Cl.Cl.NCCCNC(CCCN)C(=O)NCCc1ccc(O)c(O)c1	1580	1
253861	predicted	3.02491273919936	5.66936293256351	enhancer	molregno	253861	[I-].C[S+](C)CC1OC(C(O)C1O)n2cnc3c(N)ncnc23	67	1
164420	predicted	3.35306186842798	5.66548575161582	enhancer	molregno	164420	CCCCN(CCCC)CCCN1CCC2(CCC(CCC)(CCC)CC2)C1	1052	1
183871	predicted	3.16377098398843	5.66548575161582	enhancer	molregno	183871	CCCCC1(CCCC)C2CN(CC3CCCCC3)CC1CN(C2)C(C)C	361	1
1268036	predicted	3.10116929079571	5.66213096472866	enhancer	molregno	1268036	C(N1C2CCCCC2C3=C(C(ON3)c4ccccn4)C1c5ccccc5)c6ccccc6	7984	1
547946	predicted	3.0128801113994	5.66115667857099	enhancer	molregno	547946	Cl.COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCN	961	1
2092793	predicted	3	5.66000051505395	enhancer	molregno	2092793	Cn1cc(NC(=O)c2ccc(\C=C\c3cnc4ccccc4c3)cc2)cc1C(=O)NCCN5CCOCC5	11648	1
643157	predicted	3.2413094734352	5.65997247935107	enhancer	molregno	643157	CN1C2CCC1CC(C2)OC(=O)CCOc3ccccc3.OC(=O)\C=C/C(=O)O	2112	1
1799313	predicted	3.05035842325098	5.65078508412148	enhancer	molregno	1799313	CC[n+]1cn([C@@H]2O[C@H](C[O-])[C@@H](OC(C)C)[C@H]2OC(C)C)c3N=C(N)NC(=O)c13	364	1
226738	predicted	3.03083404166768	5.64980370233936	enhancer	molregno	226738	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl	461	1
492479	predicted	3.09908518593714	5.64694067864529	enhancer	molregno	492479	CN1N(C(=O)C(=C1C)N2C=Nc3[nH]nc(Nc4ccccc4)c3C2=O)c5ccccc5	3507	1
1150971	predicted	3.06166808333535	5.64081599267909	enhancer	molregno	1150971	COc1ccc(cc1)c2ccc3c(c2)n4ncc(I)c4n[n+]3[O-]	813	1
1174521	predicted	3.03976868144552	5.64053464263619	enhancer	molregno	1174521	CCOC(=O)c1cnn(C2=NC(=C(C#N)C(=O)N2C)c3ccc(OC)cc3)c1N	7603	1
1015980	predicted	3.06575758145497	5.64001446457022	enhancer	molregno	1015980	Cc1ccccc1Cn2c(C(=O)O)c(CNCc3cccc(F)c3)c4ccccc24	4634	1
1299153	predicted	3.12091965544793	5.6395849798254	enhancer	molregno	1299153	COC(=O)c1ccccc1CC2Cc3ccc4CCCc4c3C2=O	8374	1
448886	predicted	3.02942531217658	5.63886718015796	enhancer	molregno	448886	CCN(CC)CC.CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)O	3623	1
1751504	predicted	3	5.63707378922573	enhancer	molregno	1751504	OC(=O)C(=O)O.Clc1ccc(C(CCOc2ccccc2)Cn3ccnc3)c(Cl)c1	9788	1
1514075	predicted	3.11540652286284	5.63537748256562	enhancer	molregno	1514075	COc1cccc(OC)c1C2=CC(=O)c3c(OC)c(OC)c(OC)c(OC)c3O2	1072	1
1210074	predicted	4.28988080575045	5.63482658499738	enhancer	molregno	1210074	COC1=C(OC)C2=C(CC1)CC3=[N+](CCC4=C3CC5=C(C4)OCO5)C2	7913	1
1519652	predicted	3.82778780981081	5.63430276728267	enhancer	molregno	1519652	CN(CC1=CC(=O)NN1)c2ccc(Cl)cc2	9091	1
1605579	predicted	3.07784270725055	5.63313857585186	enhancer	molregno	1605579	CCOP(=O)(CCn1cc(Cn2cnc3N(C)C(=O)N(C)C(=O)c23)nn1)OCC	8272	1
138094	predicted	3	5.63288099421251	enhancer	molregno	138094	OC(=O)CCCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1	912	1
1201818	predicted	3.10614805086087	5.6313831013722	enhancer	molregno	1201818	COc1ccccc1CN\C(=N/O)\c2ccc(Oc3ccc4ccccc4c3)nc2	7680	1
1201204	predicted	3.10614805086087	5.6313831013722	enhancer	molregno	1201204	CCOc1ccccc1CN\C(=N/O)\c2ccc(Oc3ccc(Cl)cc3)nc2	7680	1
1200840	predicted	3.3299414629773	5.6313831013722	enhancer	molregno	1200840	COc1ccccc1CN\C(=N/O)\c2ccc(C)nc2Oc3ccc(Cl)cc3	7680	1
1730008	predicted	3	5.63113248089696	enhancer	molregno	1730008	CCCCN(CCCC)CC(O)c1cc2cc(Cl)ccc2c3ccccc13	9601	1
1730740	predicted	3	5.63113248089696	enhancer	molregno	1730740	CCCCN(CCCC)CC(O)c1cccc2cc3cccc(Cl)c3cc12	9601	1
1964782	predicted	3.04360602492206	5.63057442680329	enhancer	molregno	1964782	CCOC(=O)CCC[C@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)c4ccc(cc4)N(CCCl)CCCl)[C@@H]23	10833	1
551432	predicted	3.23695549708373	5.62998387343483	enhancer	molregno	551432	Cl.CC(NCc1ccc2ccc3cccc4ccc1c2c34)C(O)c5ccccc5	1352	1
1060185	predicted	3	5.62927689807179	enhancer	molregno	1060185	CN(C1CC(C)(C)NC(C)(C)C1)C(=O)C(=O)Nc2ccc(Cl)c(F)c2	7113	1
1886933	predicted	3	5.6254115036477	enhancer	molregno	1886933	CCN1C(=O)C=CC2=C1CCC(C2)NCc3cnn(C)c3	10584	1
1897612	predicted	3	5.62464039048537	enhancer	molregno	1897612	Cc1nc(cs1)C(=O)N2CCC(CC2)c3nnc(Cn4ccnc4)n3C	10100	1
191165	predicted	3.78648500216801	5.62294534388412	enhancer	molregno	191165	CC1(C)N=C(N)N=C(N)N1c2ccc(cc2)C(=O)O	711	1
1705131	predicted	3.16501089563796	5.62276967938532	enhancer	molregno	1705131	Cl.Cl.C1CCC(CC1)N[C@@H]2CN(C[C@H]2c3ccccc3)C4CCCCC4	2788	1
222978	predicted	3.50825	5.62257652220846	enhancer	molregno	222978	Cc1nccc2c(O)cccc12	293	1
116070	predicted	3.11999204251797	5.62213384112776	enhancer	molregno	116070	CCN(CC)CCNc1c(O)cc(C)c2Sc3ccccc3C(=O)c12	1343	1
488449	predicted	3.22393255661256	5.62017616494789	enhancer	molregno	488449	[Cl-].Oc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1	2626	1
1439525	predicted	3.18421716278488	5.61892824981002	enhancer	molregno	1439525	CC(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N.OC(=O)C(F)(F)F	1574	1
1856618	predicted	3	5.61847259828563	enhancer	molregno	1856618	CC(C)NC(=O)N1CCC2(CC1)[C@@H]3CN(C[C@@H]3C(=O)N2C)C(=O)N(C)C	507	1
573334	predicted	3.39052634217052	5.61538622527713	enhancer	molregno	573334	COc1cc(cc(OC)c1OC)C2=COc3cc(O)ccc3C2=O	2967	1
230073	predicted	3.01322684902717	5.61364985638619	enhancer	molregno	230073	O=C1C[C@@H]2OCC=C3C[N+]4(CC#N)CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67	1186	1
75208	predicted	3.11042436030332	5.60819912147335	enhancer	molregno	75208	CC1(C)Cc2c(Oc3ccccc3)cc(cc2O1)c4nn[nH]n4	1394	1
2083968	predicted	4.97146020461399	5.60769995845114	both	molregno	2083968	Cc1nnc(SCc2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])s1	11542	1
283216	predicted	3.46399242158002	5.60162841432291	enhancer	molregno	283216	Ic1ccc(NC(=O)Nc2ccncc2)cc1	143	1
1877988	predicted	3.03702685820742	5.60098096343916	enhancer	molregno	1877988	Fc1cccc2N(CC3(CCCC3)c12)C(=O)CNC(=O)C4CC4	10217	1
1874159	predicted	3.01683732173718	5.60058856944006	enhancer	molregno	1874159	CCOC(=O)CNC(=O)c1scnc1C	10211	1
1916372	predicted	3	5.60043696155366	enhancer	molregno	1916372	CC1N(Cc2csc(C)n2)C(=O)COC13CCN(C)CC3.OC(=O)C(F)(F)F	10366	1
1916495	predicted	3	5.60043696155366	enhancer	molregno	1916495	Cc1nc(CN2[C@@H]3CCN(C4CCOC4)[C@H]3CC2=O)cs1.OC(=O)C(F)(F)F	10403	1
1826404	predicted	3.06821770352998	5.59979771558663	enhancer	molregno	1826404	OC(=O)[C@@H](Cc1ccc(cc1)C(F)(F)F)NS(=O)(=O)c2ccc(cc2)C(=O)O	347	1
1737510	predicted	3.07856535601184	5.59574964545076	enhancer	molregno	1737510	Cl.CCC(=O)N1[C@@H]2CCN(CCc3ccccc3)C[C@@H]2c4ccccc14	9700	1
1737511	predicted	3.07856535601184	5.59574964545076	enhancer	molregno	1737511	Cl.CCC(=O)N1[C@@H]2CCN(CCc3ccccc3)C[C@H]2c4ccccc14	9700	1
1150973	predicted	3.2104829612694	5.58973300842111	enhancer	molregno	1150973	[O-][n+]1nc2c(I)cnn2c3cc(ccc13)c4cccs4	813	1
1900394	predicted	3.08777828384874	5.58588049081567	enhancer	molregno	1900394	COCc1ncc(CN2CC[C@@H](NC(=O)c3cccnc3)[C@H](O)C2)cn1	10552	1
1238699	predicted	3	5.58490786216144	enhancer	molregno	1238699	Cc1ccccc1OC2(C)CCN(Cc3ccc4ccccc4c3)C2	7854	1
1266642	predicted	3.01715905896025	5.58307653411689	enhancer	molregno	1266642	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(=O)C)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]3[C@H]2[C@@H](C(C)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]34CO4	381	1
1894979	predicted	3	5.58282776198246	enhancer	molregno	1894979	O=C(C1CCCC1)N2CCC(CC2)Nc3ccncn3	10296	1
1310925	predicted	3.02300066962833	5.58265597042419	enhancer	molregno	1310925	COC(=O)C1C2C=CC(C=C1C(=O)OC)C3(OC)C2C(=C(C(=O)OC)C(=C3C(=O)OC)C(=O)OC)C(=O)OC	8238	1
11676	predicted	3.18278867192686	5.58261424785393	enhancer	molregno	11676	CN(C)[C@H]1[C@@H]2C(=O)C3C(=C(O)[C@]2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4[C@]3(C)O	47	1
1970313	predicted	3	5.58255617918317	enhancer	molregno	1970313	CO[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@]15CC(=NO5)c6ccc(Cl)cc6)[C@@]24OO3	10871	1
1970312	predicted	3	5.58255617918317	enhancer	molregno	1970312	CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@]15CC(=NO5)c6ccc(Cl)cc6)[C@@]24OO3	10871	1
1863070	predicted	3.96822718523608	5.58116325240293	enhancer	molregno	1863070	Cc1cc(O)n2nc(cc2n1)C3CCN(CC3)C(=O)c4ccccn4	10161	1
1500085	predicted	3.00900656156263	5.58116325240293	enhancer	molregno	1500085	CCOC(=O)CN1N=C(C)N(\N=C\c2ccncc2)C1=O	9033	1
1741514	predicted	3.06996017414851	5.57995712537425	enhancer	molregno	1741514	Nc1nc(N=[N+]=[N-])nc2c1nnn2[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O	67	1
1317235	predicted	3.09842398838982	5.57988027179635	enhancer	molregno	1317235	COc1ccc(C2C3C(=O)OCC3(OC)Oc4cc5OCOc5cc24)c(OC)c1	8081	1
2004971	predicted	3	5.57857655302494	enhancer	molregno	2004971	OC(=O)CCNC(=O)c1nc(C#N)c2C=CC(=O)N(Cc3ccccc3)c2c1O	11029	1
274665	predicted	3.8781768926763	5.57843295916667	enhancer	molregno	274665	C[N+]1(CCOP(=O)([O-])OCCOc2ccc3ccccc3c2)CCOCC1	201	1
196658	predicted	4.83893937264017	5.57840479854055	both	molregno	196658	[Br-].[Br-].C(c1ccccc1)[N@@+]23CCC45C2CC6C7C(OCC=C6C3)N8C9C%10C%11CC%12C9(CC[N@@+]%12(Cc%13ccccc%13)CC%11=CCOC%10N(C47)c%14ccccc5%14)c%15ccccc8%15	1186	1
196576	predicted	4.01989805086087	5.57840479854055	enhancer	molregno	196576	[Br-].[Br-].C(C1CC1)[N@@+]23CCC45C2CC6C7C(OCC=C6C3)N8C9C%10C%11CC%12C9(CC[N@@+]%12(CC%13CC%13)CC%11=CCOC%10N(C47)c%14ccccc5%14)c%15ccccc8%15	1186	1
196705	predicted	3.91375	5.57840479854055	enhancer	molregno	196705	[Br-].[Br-].C\C=C\C[N@@+]12CCC34C1CC5C6C(OCC=C5C2)N7C8C9C%10CC%11C8(CC[N@@+]%11(C\C=C\C)CC%10=CCOC9N(C36)c%12ccccc4%12)c%13ccccc7%13	1186	1
193519	predicted	3.19684797677964	5.57647237191971	enhancer	molregno	193519	C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O	5	1
194081	predicted	3.19684797677964	5.57647237191971	enhancer	molregno	194081	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O	5	1
2069258	predicted	3.39369595355928	5.57647237191971	enhancer	molregno	2069258	N[C@@H](CCCNC(=N)N)C(=O)NCCCOCCCCOCCCNC(=O)[C@@H](N)CCCNC(=N)N	11425	1
554742	predicted	4.06749112663636	5.57609647392939	enhancer	molregno	554742	[Cl-].CN(CC[N+](C)(C)C)C(=O)CC(C)(C)N(Cl)Cl	3833	1
551338	predicted	3.06942535913891	5.57588856964379	enhancer	molregno	551338	Cl.Cc1nc2cnc(cn2c1O)c3ccccc3	1062	1
1326724	predicted	3	5.57561962788307	enhancer	molregno	1326724	[O-][N+](=O)c1ccc(\C=N\N2C(=O)NN=C2Cc3ccccc3)cc1	8232	1
1306533	predicted	3.72046968632008	5.57421110972538	enhancer	molregno	1306533	OC1N2C(=O)c3ccccc3C2=Cc4ccccc14	8193	1
1271393	predicted	3.06227416580044	5.57099437450628	enhancer	molregno	1271393	CCOC(=O)c1c2CC(C)(C)CNC(=O)c2sc1Nc3ccc(I)cc3F	7999	1
1852793	predicted	3.672	5.56902870005634	enhancer	molregno	1852793	Fc1ccc(cc1)C2CN(CCO2)c3ncnc4nc[nH]c34	10263	1
1240980	predicted	3.04547846901999	5.56893881860941	enhancer	molregno	1240980	COc1cccc(OCC(=O)NCCS(=O)(=O)N2CCN(CC2)c3ccccc3)c1	7865	1
215541	predicted	3.02055602777845	5.56890229176557	enhancer	molregno	215541	C1CN(CCO1)C2=NC(Cc3ccccc3N2)c4ccccc4	1718	1
156466	predicted	3.22381616237	5.5683236781386	enhancer	molregno	156466	CCCN(CCC)C(=O)CCc1ccc(cc1)N2C(=NC(=NC2(C)C)N)N	949	1
1522270	predicted	3	5.56498181682938	enhancer	molregno	1522270	CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COC(=O)\C(=C\c1ccccc1)\N)OC(=O)CCCCCCC\C=C\CCCCCCCC	9130	1
1924430	predicted	3.00575016740708	5.56488637721746	enhancer	molregno	1924430	N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSCC(=O)N1CC(C1)[N+](=O)[O-])C(=O)NCC(=O)O	1356	1
170598	predicted	3.15618804445499	5.56360238365992	enhancer	molregno	170598	OC(=O)CCC1=CC2=C(c3cc(CCC(=O)O)c(O)cc3OC2=CC1=O)c4cccc(C(=O)O)c4C(=O)O	1859	1
249721	predicted	3.1359078679952	5.56360238365992	enhancer	molregno	249721	OC(=O)CC[C@H](NC(=O)Nc1ccc(COC(=O)Nc2ccc(cc2)N(CCF)CCF)cc1)C(=O)O	1293	1
1354955	predicted	3.00571968632008	5.56214348177866	enhancer	molregno	1354955	Cl.CCc1cc2cc(oc2cn1)c3c(C)nc(NC)nc3N[C@@H]4C[C@H](CO)[C@@H](O)[C@H]4O	8483	1
621151	predicted	3.20183490987778	5.56204541267173	enhancer	molregno	621151	COC(=O)[C@]1(CO)NC(=O)C(C)(C)[C@@]1(O)C#CCNC(=O)C(C)(C)C(O)c2ccccc2	4334	1
1748526	predicted	3.15797033138916	5.56128400483925	enhancer	molregno	1748526	O=C1NC(=NC(=C1)c2ccccc2)NN=C3CCCC3	9750	1
1319091	predicted	3.05290739610867	5.55850728443948	enhancer	molregno	1319091	[I-].CN(C)C(=O)Oc1ccc(\C=N\O)[n+](C)c1	8213	1
1584328	predicted	3	5.55831184043931	enhancer	molregno	1584328	CCN(CC)CCOc1ccc(cc1)C2=NN(C)C3=NC(=O)N(C)C(=O)C3=N2	9361	1
1281480	predicted	3.05290739610867	5.55754640242502	enhancer	molregno	1281480	CC(O)(CS(=O)(=O)c1ccc(Cl)cc1)c2onc(n2)c3ccc(Cl)cc3	8074	1
505369	predicted	3.01478614476107	5.55529105349125	enhancer	molregno	505369	COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCN[C@@H]4Cc5ccccc5c1c34	3588	1
1107155	predicted	3.00575016740708	5.55460699187657	enhancer	molregno	1107155	CCN(CC)CCCN1C=C2C(=CC(=O)C(C)(OC(=O)c3cccs3)C2=O)C=C1CCCC(=O)OC	4735	1
1828083	predicted	3	5.55338380304651	enhancer	molregno	1828083	CC(C)(C)NC(=O)OC1CCN(CCc2cccc3NC(=O)Cc23)CC1	9998	1
1633142	predicted	3.27181848099233	5.55186416950084	enhancer	molregno	1633142	CC(=O)OC[C@H]1O[C@@H](Cn2cnc3c(ncnc23)c4ccccc4)[C@H](OC(=O)C)[C@@H]1OC(=O)C	2012	1
1831632	predicted	3	5.54979072400556	enhancer	molregno	1831632	COc1ccc2C(=O)CC(Oc2c1)c3ccc(OC(=O)c4ccccc4)c(OC(=O)c5ccccc5)c3	1306	1
115169	predicted	3	5.54973240676408	enhancer	molregno	115169	CCN(CC)C(=O)c1ccccc1c2ccc(CN3C(=O)[C@@H](CCc4ccccc34)NC(=O)CC(C)(C)N)cc2	1805	1
1318893	predicted	3.03550255650241	5.54811995122336	enhancer	molregno	1318893	COc1ccc(C2SCC(=O)N2NC(=O)c3ccc(NC(=O)C)cc3)c(OC)c1	8158	1
522117	predicted	3.11258201953293	5.54567750626971	enhancer	molregno	522117	COCC(=O)O[C@@H](C[C@@H](C)[C@]12CC[C@]3(C)[C@@]4(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4[C@H](C[C@]13O2)OC(=O)COC)[C@@H](OC(=O)COC)C(C)(C)O	147	1
381013	predicted	3.11880927771128	5.54447827233809	enhancer	molregno	381013	CN(C)CCCCCCCCc1ccc(CCCCN(C)C)s1	2881	1
1159833	predicted	3.27266151875925	5.54362682880108	enhancer	molregno	1159833	CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2[C@@H](C[C@@]3(CC=C(C)C)[C@@H]2Nc4ccccc34)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O	754	1
1289435	predicted	3	5.54247783342478	enhancer	molregno	1289435	Cc1cc(C)c(C(=O)c2no[n+]([O-])c2C(=O)c3c(C)cc(C)c(Br)c3C)c(C)c1Br	8128	1
2060112	predicted	3.12484941235771	5.5420259689784	enhancer	molregno	2060112	I.ICC1CN=C(Nc2ccc3c(oc4ccccc34)c2)S1	11389	1
90948	predicted	3.02953038391335	5.54126191565146	enhancer	molregno	90948	[O-][N+](=O)c1nccn1CCCNC(=O)C(=O)NCCCn2ccnc2[N+](=O)[O-]	615	1
1425900	predicted	4.03547251983481	5.54102063853447	enhancer	molregno	1425900	OC(COC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)Cn2ccnc2[N+](=O)[O-]	8783	1
1387124	predicted	3	5.53676723077753	enhancer	molregno	1387124	COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC(=CC(Cc2ccccc2)C1=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C	1626	1
1321298	predicted	3.08422771863988	5.53635612150217	enhancer	molregno	1321298	CO.COc1cc2CC(C(=O)c2cc1OC)C3=C(SC(=N)N)C(=O)c4cc(OC)c(OC)cc34	8421	1
493123	predicted	3.00228787452803	5.53624963263432	enhancer	molregno	493123	Cc1cccc(c1)C2=CC(=O)c3ccccc3O2	230	1
1889164	predicted	3.0159351965462	5.53609158806271	enhancer	molregno	1889164	CCOCc1nc(c2ccc(F)cc2Cl)n(n1)C3CCN(C)CC3	10586	1
1855177	predicted	3.15435171584759	5.53530120240866	enhancer	molregno	1855177	CN1C(=CC(=O)C(=C1CN2CCOCC2)O)CN3CCOCC3	10600	1
1894376	predicted	3	5.53476898213318	enhancer	molregno	1894376	CC(=O)NC1CCN(C1)C(=O)c2cnc(COc3ccccc3)nc2O	10226	1
1059175	predicted	3.16816026640342	5.53355688004747	enhancer	drug	COMPLANADINE B	C[C@@H]1C[C@H]2Cc3ncc(cc3[C@]4(C1)NCCC[C@H]24)c5ccc6c(n5)C(=O)[C@@H]7C[C@@H](C)C[C@]68NCCC[C@H]78	7116	1
1319891	predicted	3.13868877625058	5.53332078284895	enhancer	molregno	1319891	C\C=C\C=C\C1=NN(c2cccc(c2)S(=O)(=O)O)C3(C1)C(Cl)C(=O)N3c4nc5ccccc5s4	8166	1
468217	predicted	3.12109946039149	5.53144407230578	enhancer	molregno	468217	[O-][N+](=O)c1oc(\C=N\NC(=O)c2ccc(Cl)c(c2)[N+](=O)[O-])cc1	3612	1
1866144	predicted	3.01683732173718	5.53020593505597	enhancer	molregno	1866144	Cn1ccc(n1)C(=O)N2CCCC(Cc3cnc4ccccc4c3)C2	10123	1
1753615	predicted	3	5.52834179761515	enhancer	molregno	1753615	CC(C)(C)C1CCN2C[C@H]3c4ccccc4CCc5cccc([C@H]2C1)c35	9767	1
1246845	predicted	3	5.5282483055447	enhancer	molregno	1246845	Cc1cc2ccccc2c[n+]1C	1801	1
1314103	predicted	3.02300066962833	5.52818105250441	enhancer	molregno	1314103	CC1=NN(c2nc(N)nc(n2)c3sccc3N)C(C)(C)C1	8174	1
1290530	predicted	3.49142464347437	5.52775826615296	enhancer	molregno	1290530	COC1=NC2=C(N[C@@H]3[C@@H](O)[C@H](O)CO[C@@H]3N2)C(=O)N1C	364	1
1309755	predicted	3	5.52773111150242	enhancer	molregno	1309755	COC(=O)c1cc2CCCc2c3C(=O)C(Cc4ccccc4)Cc13	8374	1
1518034	predicted	3	5.52770718880467	enhancer	molregno	1518034	CN1C(N(C(=O)c2ccccc12)c3ccccc3)c4ccc(s4)c5csc6ccccc56	9083	1
821789	predicted	3	5.52739341230977	enhancer	molregno	821789	CCOc1ccc(CCNC(=O)C2=C(C)C(=O)OC23CCCCC3)cc1	6923	1
1122332	predicted	3.19684797677964	5.52540162803965	enhancer	drug	BLASTICIDIN S HCL	Cl.CN(CC[C@H](N)CC(=O)N[C@@H]1C=C[C@H](O[C@H]1C(=O)O)N2C=CC(=NC2=O)N)C(=N)N	3461	1
524042	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	524042	NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N	5	1
172356	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	172356	C[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	5	1
1321120	predicted	3.11258201953293	5.52540162803965	enhancer	molregno	1321120	CN(O)C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O.CC(=O)O	1356	1
1924502	predicted	3.00575016740708	5.52540162803965	enhancer	molregno	1924502	N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSCC(=O)N1CC(=NO)C1)C(=O)NCC(=O)O	1356	1
642821	predicted	3.19684797677964	5.52540162803965	enhancer	molregno	642821	C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCP(=O)(O)CCCCNCCCCN	1356	1
524097	predicted	3.20371160036374	5.52540162803965	enhancer	molregno	524097	NCCCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N	5	1
172319	predicted	3.20371160036374	5.52540162803965	enhancer	molregno	172319	NCC(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O	5	1
710937	predicted	3	5.52540162803965	enhancer	molregno	710937	C[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	5	1
1142160	predicted	3.09376531584793	5.52540162803965	enhancer	molregno	1142160	N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl	7452	1
476273	predicted	3.25517000734377	5.52364854350596	enhancer	molregno	476273	COC(=O)[C@]1(C)C[C@H](C#N)[C@@H](N1)c2ccccc2C	3417	1
476346	predicted	3.25517000734377	5.52364854350596	enhancer	molregno	476346	COC(=O)[C@]1(C)C[C@@H](C#N)[C@@H](N1)c2ccccc2C	3417	1
1610821	predicted	3.14703274651525	5.52306678503182	enhancer	molregno	1610821	COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1	2535	1
1315353	predicted	3	5.52260237131797	enhancer	molregno	1315353	COC(=O)c1c(C)cccc1\C=C\2/Cc3cc(C)cc(C)c3C2=O	8111	1
1473634	predicted	3	5.52247244698001	enhancer	molregno	1473634	COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)C=C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)[C@@H]3[C@@H](C)[C@H](C[C@H]13)OC(=O)C	3347	1
132908	predicted	3.04487201941876	5.52213179221375	enhancer	molregno	132908	CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CCCCOc1ccc(cc1)C(=N)N)C(=O)O	178	1
132987	predicted	3.04487201941876	5.52213179221375	enhancer	molregno	132987	CCCCC(NC(=O)C(CC(=O)O)NC(=O)CCCOc1ccc(cc1)C(=N)N)C(=O)O	178	1
133030	predicted	3.14317627523725	5.52213179221375	enhancer	molregno	133030	CC(C)CC(NC(=O)C(CC(=O)O)NC(=O)CCCOc1ccc(cc1)C(=N)N)C(=O)O	178	1
132869	predicted	3	5.52213179221375	enhancer	molregno	132869	CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CCCOc1ccc(cc1)C(=N)N)C(=O)O	178	1
196801	predicted	3.91375	5.52028698908644	enhancer	molregno	196801	[Br-].[Br-].CC#CC[N@@+]12CCC34C1CC5C6C(OCC=C5C2)N7C8C9C%10CC%11C8(CC[N@@+]%11(CC#CC)CC%10=CCOC9N(C36)c%12ccccc4%12)c%13ccccc7%13	1186	1
259183	predicted	3	5.51879679080647	enhancer	molregno	259183	Cc1cccc2OCCOCCOCCOCCOc12	1145	1
110089	predicted	3.00374162705271	5.51871713545613	enhancer	molregno	110089	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[N+]4(C)CCCCC4)cc3	412	1
109896	predicted	3	5.51871713545613	enhancer	molregno	109896	C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])c3ccc(C[N+]4(C)CCCC4)cc3	412	1
1573620	predicted	3	5.51823028816402	enhancer	molregno	1573620	Cc1c(csc1C#N)[C@@H]2CN3CCN(C[C@H]3CO2)C(=O)C4CCc5nc(ccc45)n6cnnn6	9276	1
14104	predicted	3.27461282071039	5.51695733914358	enhancer	molregno	14104	CC1(C)Oc2ccc(N)cc2C([C@@H]1O)N3CCCC3.CS(=O)(=O)O	162	1
1293971	predicted	3	5.51486726558034	enhancer	molregno	1293971	CC1C(Oc2cc3OCOc3cc2C1c4ccccc4O)N5CCCC5	8091	1
1825882	predicted	3	5.51125179500251	enhancer	molregno	1825882	CC1(C)CCC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C	639	1
2218	predicted	3	5.5112129547285	enhancer	molregno	2218	O=C1C(CCN2CCC(CC2)c3ccccc3)CCc4cc(Oc5ccccc5)ccc14	681	1
1744615	predicted	3	5.50993270469013	enhancer	molregno	1744615	CN(Cc1ccccc1)[C@@H]2CCN3CCc4c([nH]c5ccccc45)[C@@H]3C2	7634	1
1477417	predicted	3.13643540705996	5.50818754395256	enhancer	drug	DEC-D-DIBOA	CCCCCCCCCC(=O)ON1C(=O)COc2ccccc12	8918	1
1918287	predicted	3	5.50808678582759	enhancer	molregno	1918287	CN(C)CCO[C@H]1CN([C@@H]2COC[C@H]12)C(=O)c3cccs3.OC(=O)C(F)(F)F	10251	1
471328	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	471328	C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O	1574	1
687948	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	687948	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O	1574	1
132911	predicted	3.19684797677964	5.50801145322564	enhancer	molregno	132911	NC(=N)c1ccc(OCCCCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)cc1	178	1
582900	predicted	3.26130023935179	5.50696807436668	enhancer	molregno	582900	CC(=O)Oc1ccccc1C(=O)O[C@H]2CO[C@@H]3[C@@H](CO[C@H]23)OC(=O)CO[N+](=O)[O-]	4073	1
2075102	predicted	3	5.50608313163479	enhancer	molregno	2075102	C[C@@H](O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]2Oc3ccc(cc3)[N+](=O)[O-])[C@H](O)CO)[C@H](O)[C@H]1O	11464	1
4684	predicted	3.28097944277818	5.50515955876421	enhancer	molregno	4684	[I-].COCCOCCOCC[N+]1(C)CCCC1	211	1
4928	predicted	3.24852217570695	5.50515955876421	enhancer	molregno	4928	[I-].COCCOCCOCC1CCC[N+]1(C)C	225	1
99083	predicted	3.82228063169585	5.50481112389462	enhancer	molregno	99083	CCN(CC)\C(=N\c1ccc2nc(N3CCN(C)CC3)c(nc2c1)N4CCN(C)CC4)\CC	59	1
196802	predicted	3.91375	5.50443941558712	enhancer	molregno	196802	[Br-].[Br-].C#CC[N@@+]12CCC34C1CC5C6C(OCC=C5C2)N7C8C9C%10CC%11C8(CC[N@@+]%11(CC#C)CC%10=CCOC9N(C36)c%12ccccc4%12)c%13ccccc7%13	1186	1
608565	predicted	3.04974250108401	5.50438517534746	enhancer	molregno	608565	O=C1C=C(CN2CCNCC2)N=C3C=CC=CN13	2897	1
599234	predicted	3.17271236633351	5.50398875850844	enhancer	molregno	599234	CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO	650	1
163876	predicted	3.14350781693193	5.50316336697945	enhancer	molregno	163876	C[N+](C)(C)CCOP(=O)([O-])OCCNC(=O)Cc1ccc2ccccc2c1	45	1
224703	predicted	3	5.50214964133397	enhancer	molregno	224703	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCCN3)C(C)C	1565	1
1949095	predicted	4.11518369300393	5.50185071518773	enhancer	molregno	1949095	[Br-].[Br-].[Br-].CCCCCCCC[N+](C)(C)Cc1cc(C[N+](C)(C)C)cc(C[N+](C)(C)CCCCCCCC)c1	10758	1
279186	predicted	3.8395	5.50019554007722	enhancer	molregno	279186	COc1ccc2[nH]c3c(cc4cc[n+](CCN5CCC(CC5)C6CCN(CC[n+]7ccc8cc(C(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)cc4c3c2c1)C(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)[O-].CS(=O)(=O)[O-]	1270	1
1500192	predicted	3.00948496257554	5.50019554007722	enhancer	molregno	1500192	[O-][N+](=O)c1ccc(cc1Cl)c2oc(CN3CCC(CC3)n4nc5ccccc5n4)nn2	9034	1
1740714	predicted	3	5.50019554007722	enhancer	molregno	1740714	CC(C)NCC(O)COc1c(C)cc(\C=C\c2ccccc2)cc1C(C)(C)C	9694	1
2041396	predicted	3.13643540705996	5.50019554007722	enhancer	molregno	2041396	CN(CC(=O)O)C(=O)c1ccc2N(CCCc2c1)C(=O)c3ccc(O)cc3O	11292	1
710014	predicted	3.20912446706309	5.50019554007722	enhancer	molregno	710014	CSc1nnc(Cc2onc(n2)c3ccccc3)n1CCCn4ccnc4	4579	1
1741009	predicted	3	5.50019554007722	enhancer	molregno	1741009	C1CC(=C2c3ccccc3C4=C(C5OC4C=C5)c6ccccc26)CCN1	9656	1
1857878	predicted	3.00228787452803	5.50019554007722	enhancer	molregno	1857878	Cc1ccc(CN2CCC3(CCN(Cc4ccncc4)CC3)CC2)cc1	10157	1
633874	predicted	3.10101616635709	5.50019554007722	enhancer	molregno	633874	OC1C[C@@H]2[C@H](Nc3ccc(cc3[C@@H]2C1O)C(=O)O)c4ccc(Cl)cc4Cl	4389	1
1877844	predicted	3.12484941235771	5.50019554007722	enhancer	molregno	1877844	CCCC1SCCN1C(=O)c2ccc(cc2)n3ncc(C#N)c3N	10213	1
1874467	predicted	3	5.50019554007722	enhancer	molregno	1874467	CN(C)CCN1CCC(CC1)NC2CSCCc3ccccc23	10246	1
1619647	predicted	3.19194207770354	5.50019554007722	enhancer	molregno	1619647	Oc1cccc(\C=N\NC(=O)C2=Cc3ccccc3OC2=O)c1	583	1
389798	predicted	3.24601674416835	5.50019554007722	enhancer	molregno	389798	COc1ccc2OC(=O)Sc2c1C(=O)\C=C\c3ccccc3Cl	2952	1
389794	predicted	3.24601674416835	5.50019554007722	enhancer	molregno	389794	COc1ccc2OC(=O)Sc2c1C(=O)\C=C\c3cccc(Cl)c3	2952	1
31344	predicted	3.17039993649403	5.50019554007722	enhancer	molregno	31344	NCCc1c[nH]c(n1)c2cc3ccccc3c4ccccc24	383	1
1137447	predicted	3.02946531304007	5.50019554007722	enhancer	molregno	1137447	Cc1nc2ccc(NC(=O)Nc3ccccc3)cc2nc1C	87	1
1796400	predicted	3.09256714551854	5.50019554007722	enhancer	molregno	1796400	Cc1cccnc1Nc2nc(c(Br)s2)c3ccc(Br)cc3	9983	1
337100	predicted	3.16816026640342	5.50019554007722	enhancer	molregno	337100	Cc1onc(c2ccc(OCC(=O)O)cc2)c3cccc13	2599	1
1954815	predicted	3.12100068040152	5.50019554007722	enhancer	molregno	1954815	CSc1cccc(Nc2nc(cs2)c3cccc(I)c3)c1	3667	1
544918	predicted	3.677	5.50019554007722	enhancer	molregno	544918	Cl.CCN1C=C(C(=O)N=C(N)N)C(=O)c2ccc(C)nc12	4	1
544918	predicted	3.677	5.50019554007722	enhancer	molregno	544918	Cl.CCN1C=C(C(=O)N=C(N)N)C(=O)c2ccc(C)nc12	4	1
460247	predicted	3.07434439606609	5.50019554007722	enhancer	molregno	460247	Cc1ccc(Cc2oc3ccc(cc3n2)[N+](=O)[O-])cc1	3690	1
67658	predicted	3.99494353823348	5.50019554007722	enhancer	molregno	67658	CC(=O)c1ccc(cc1)N2CC(CN=[N+]=[N-])OC2=O	1847	1
1292009	predicted	3	5.50019554007722	enhancer	molregno	1292009	CS(=O)(=O)Nc1ccc2ccccc2c1	8239	1
544910	predicted	3.18753063169585	5.49896433061406	enhancer	molregno	544910	Cl.Clc1ccc(cc1Cl)C2CC(NCc3ccccc3)c4ccccc24	206	1
503534	predicted	3.03622751865549	5.49840604462677	enhancer	molregno	503534	C=C1[C@@H]2CC[C@]3(CO3)[C@@H]4CC[C@@]5(CO5)[C@@H]4[C@H]2OC1=O	3347	1
503535	predicted	3.03622751865549	5.49840604462677	enhancer	molregno	503535	C=C1[C@@H]2CC[C@]3(CO3)[C@@H]4CC[C@]5(CO5)[C@@H]4[C@H]2OC1=O	3347	1
503551	predicted	3.03622751865549	5.49840604462677	enhancer	molregno	503551	C=C1[C@@H]2CC[C@@]3(CO3)[C@@H]4CC[C@]5(CO5)[C@@H]4[C@H]2OC1=O	3347	1
1231352	predicted	3	5.49741265648403	enhancer	molregno	1231352	CCOc1ccc(cc1)c2oc(C)c(CSCC(=O)NCc3cccs3)n2	4766	1
1079470	predicted	3	5.4967792294612	enhancer	molregno	1079470	Cl.N(c1ccccc1)c2ncnc3ccccc23	6814	1
1865212	predicted	3	5.49573080727041	enhancer	molregno	1865212	Cc1nc2ccccn2c1CC(=O)N[C@@H]3CC[C@H]([C@@H]3O)N4CCOCC4	10564	1
64393	predicted	3.09948500216801	5.49472492236506	enhancer	molregno	64393	CN(C)CCC1CCN(CC(=O)N2c3ccccc3NC(=O)c4ccccc24)CC1	1441	1
52798	predicted	3.22379341211643	5.4946069704498	enhancer	molregno	52798	COC(C)(C)CCCC(C)C\C=C\C(=C\C(=O)SCC#C)\C	2191	1
12525	predicted	3.03367464347437	5.49250615116942	enhancer	molregno	12525	CCN1C(=O)c2nc(C=O)cn2c3ccccc13	842	1
144557	predicted	3.19684797677964	5.49094161490263	enhancer	molregno	144557	NC(=N)CCNC(=O)[C@@H]1C[C@H](CN1)NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@@H]3C[C@H](CN3)NC=O	1032	1
145088	predicted	3.19684797677964	5.49094161490263	enhancer	molregno	145088	NC(=N)CCNC(=O)[C@H]1C[C@@H](CN1)NC(=O)[C@H]2C[C@@H](CN2)NC(=O)[C@H]3C[C@@H](CN3)NC=O	1032	1
76209	predicted	3.19684797677964	5.49094161490263	enhancer	molregno	76209	N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O	139	1
645636	predicted	3	5.49094161490263	enhancer	molregno	645636	CC(=O)N[C@@H]1[C@@H](NC(=N)NCCCCN)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O	247	1
642107	predicted	3.00575016740708	5.49094161490263	enhancer	molregno	642107	CC(C)(C)OC(=O)N[C@@H](CCCNCP(=O)(O)CP(=O)(O)O)C(=O)O	1615	1
18381	predicted	4.19828319999806	5.49080867723314	enhancer	molregno	18381	C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc2ccc3c(ccc[n+]3C)c2	1152	1
1463478	predicted	3.24297803523729	5.49078057254094	enhancer	drug	GUADIPYR	CCCC\C=N\N(Cc1ccc(Cl)nc1)\C(=N\[N+](=O)[O-])\N	8874	1
300592	predicted	3.11880927771128	5.49039382034739	enhancer	molregno	300592	CC(C)N(CCCNS(=O)(=O)N1CCC(CC1)c2cc(nn2C)c3cccc(Cl)c3Cl)C(=N)N	2348	1
300687	predicted	3.11880927771128	5.49039382034739	enhancer	molregno	300687	CCCN(CCCNS(=O)(=O)N1CCC(CC1)c2cc(nn2C)c3cccc(Cl)c3Cl)C(=N)N	2348	1
241504	predicted	3.24824264374458	5.48723452246794	enhancer	molregno	241504	C[C@H](\N=C(/S)\Nc1ccc(C)cn1)c2cccc3ccccc23	1089	1
598413	predicted	3.00762624842678	5.48569080852107	enhancer	molregno	598413	[Cl-].COc1ccc2c3C[n+]4ccc(C)cc4NC(=O)c3oc2c1	4252	1
1298237	predicted	3	5.48498638706867	enhancer	molregno	1298237	COC(=O)C1=C(C(=O)OC)C23CC1C4C(=C(C(=O)OC)C24C5C=CC3C6C5C(=O)OC6=O)C(=O)OC	8350	1
1283424	predicted	3.11100437463988	5.48446613260867	enhancer	molregno	1283424	COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1O[C@H]5C[C@H](O)C(=O)[C@H](C)O5	8070	1
17300	predicted	3.06996017414851	5.48442295474902	enhancer	molregno	17300	NCCO.OC(=O)C(=O)Nc1nc(cs1)c2cccc(O)c2	1614	1
17402	predicted	3.06996017414851	5.48442295474902	enhancer	molregno	17402	OC(=O)C(=O)Nc1nc(cs1)c2ccc(O)cc2	1614	1
290298	predicted	3.10138898030135	5.4839176868585	enhancer	molregno	290298	CO\C(=C/1\C(C(=C(C)N=C1C)C(=O)OC)c2c(C)onc2c3ccc(F)cc3)\O	1291	1
1826187	predicted	3.01707293263598	5.48205373508757	enhancer	molregno	1826187	C[n+]1csc2ccccc12.[O-]S(=O)(=O)C(F)(F)F	895	1
615351	predicted	3.02645369805433	5.48193148451009	enhancer	molregno	615351	NS(=O)(=O)C1C=CC(NC(=O)CCCN2CCOCC2)C=C1	4301	1
1611998	predicted	3.05290739610867	5.48181050642455	enhancer	molregno	1611998	CN1C(=O)C(\C=N\NC(=O)c2ccccc2)C(=O)N(C)C1=O	9444	1
1742527	predicted	3.6985	5.4814343064523	enhancer	molregno	1742527	CS(=O)(=O)O.C(Cc1ccccc1)N2CCC3(CC2Cc4ccccc34)c5ccccc5	1448	1
1742524	predicted	3	5.4814343064523	enhancer	molregno	1742524	Cl.C(Cc1ccccc1)N2CCC3(CC2Cc4ccccc34)c5ccccc5	1448	1
1291949	predicted	3.14739388558959	5.48143430645229	enhancer	molregno	1291949	Cl.CCC12CCCN(Cc3ccccc3)C1c4c(CC2)n(C)c5ccccc45	8182	1
441523	predicted	3.02645369805433	5.48101617053402	enhancer	molregno	441523	[I-].CN1c2ccccc2c3c4c1cccc4c5cc(NC(=O)C)ccc5[n+]3C	2855	1
1612073	predicted	3.02180301246103	5.48050725608612	enhancer	molregno	1612073	COC(=O)N\N=C(\C1C(=O)N(C)C(=O)N(C)C1=O)/c2ccc(O)cc2	9445	1
601502	predicted	4.92592398838982	5.48033705369721	both	molregno	601502	[Br-].[Br-].CC[N+](CC)(CC)CCCCCCCCCCCC[n+]1cccc(C)c1	1177	1
316380	predicted	3.22243478584681	5.48033236996892	enhancer	molregno	316380	Cl.COc1ccc(CC2N(C)CCc3cc(C)sc23)cc1OC	2470	1
316380	predicted	3.22243478584681	5.48033236996892	enhancer	molregno	316380	Cl.COc1ccc(CC2N(C)CCc3cc(C)sc23)cc1OC	2470	1
1143640	predicted	3.01150033481416	5.48005380563676	enhancer	molregno	1143640	CCCCCCCN1CCc2c(C1)c3cc(I)ccc3n2C	4199	1
259204	predicted	3	5.47995461770318	enhancer	molregno	259204	C1COCCOc2ccccc2OCCOCCO1	1145	1
443856	predicted	3.00571968632008	5.47957599729573	enhancer	molregno	443856	CCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(CCCCCCCCCCCCC)O[C@]3(C[C@@H](C)[C@]2(O4)[C@@H]5C=C(C)C(=O)[C@@]5(O)C1)C(=C)C	458	1
1355873	predicted	3.03367464347437	5.4788051558537	enhancer	molregno	1355873	O.CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(Oc5cccc(F)c5)cc34.OC(C(O)C(=O)O)C(=O)O	1220	1
1122749	predicted	3	5.4788051558537	enhancer	molregno	1122749	CN1CC[C@]23CCCC[C@H]2[C@H]1Cc4ccc(Oc5ccccc5F)cc34.OC(=O)C(=O)O	1220	1
372399	predicted	3	5.47851627174291	enhancer	molregno	372399	O[C@H]1C[C@@H](CN2C=C(Br)C(=O)NC2=O)c3ccccc13	2845	1
132852	predicted	3.52004601060566	5.4782455536944	enhancer	molregno	132852	OC(=O)c1ccc(cc1c2c(cccc2[N+](=O)[O-])C(=O)O)[N+](=O)[O-]	1786	1
1916951	predicted	3	5.47759565007264	enhancer	molregno	1916951	CN(C)CCN1C[C@@H]2CN(C[C@@H]2C1=O)C(=O)c3ccsc3.OC(=O)C(F)(F)F	10304	1
1240835	predicted	3	5.47641570403873	enhancer	molregno	1240835	CCCCC(=O)N(C)c1c(C)nc2ccc(cn12)C(=O)N3CCNC(=O)C3	7891	1
1634003	predicted	3.22923987271031	5.47621792754669	enhancer	molregno	1634003	CC1=C(\C=C\2/C=Nc3ccccc23)C(=O)N(N1)c4ccc(cc4)S(=O)(=O)N	2721	1
101368	predicted	3.96926559060055	5.47543963416141	enhancer	molregno	101368	Oc1ccccc1c2nc3cc(ccc3[nH]2)C(F)(F)F	1335	1
171271	predicted	3.39652639605719	5.47469777127231	enhancer	molregno	171271	[I-].[I-].C(CC[n+]1ccccc1)CC[n+]2ccccc2	1449	1
314173	predicted	3.12010863319572	5.47400117573856	enhancer	molregno	314173	CC(=O)Nc1ccc2ccccc2n1	2444	1
1543159	predicted	3	5.47189144684384	enhancer	molregno	1543159	COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@]6(OC)C=C[C@@]35C[C@@H]6c7oc(nn7)c8ccccc8	902	1
1798833	predicted	4.33965	5.47032990051898	enhancer	molregno	1798833	N\C(=N/O)\c1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c3N=CNC(=O)c13	364	1
1798833	predicted	4.33965	5.47032990051898	enhancer	molregno	1798833	N\C(=N/O)\c1cn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c3N=CNC(=O)c13	364	1
1368083	predicted	4.33965	5.47032990051898	enhancer	molregno	1368083	N\C(=N/O)\c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c3N=CNC(=O)c13	364	1
1368083	predicted	4.33965	5.47032990051898	enhancer	molregno	1368083	N\C(=N/O)\c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c3N=CNC(=O)c13	364	1
1367963	predicted	4.33965	5.47032990051898	enhancer	molregno	1367963	N\C(=N/O)\c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3N=CNC(=O)c13	364	1
1367963	predicted	4.33965	5.47032990051898	enhancer	molregno	1367963	N\C(=N/O)\c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3N=CNC(=O)c13	364	1
1328068	predicted	3	5.4697711082007	enhancer	molregno	1328068	O=C1C2NC(=NC2C(=O)c3ccccc13)CCCCCSSCCCCCC4=NC5C(N4)C(=O)c6ccccc6C5=O	8117	1
645025	predicted	3.17310978429427	5.46904788371245	enhancer	molregno	645025	NCc1cn(C[C@H]2O[C@@H](OC[C@H]3O[C@@H](CN4C=CC(=O)NC4=O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)nn1	2979	1
178534	predicted	3.5335	5.46879609079699	enhancer	molregno	178534	CCC(C)(C)C(=O)C(=O)N1CCCC[C@@H]1C(=O)OC(CCc2ccc(OC)c(OC)c2)c3ccccc3	1218	1
170412	predicted	3.80518369300393	5.46788513007907	enhancer	molregno	170412	Br.[Br-].C[n+]1cccc(COc2ccc(\C=N\NC3=NCCCN3)cc2)c1	2220	1
170412	predicted	3.80518369300393	5.46788513007907	enhancer	molregno	170412	Br.[Br-].C[n+]1cccc(COc2ccc(\C=N\NC3=NCCCN3)cc2)c1	2220	1
170469	predicted	3.80518369300393	5.46788513007907	enhancer	molregno	170469	Br.[Br-].C[n+]1ccccc1COc2ccc(\C=N\NC3=NCCCN3)cc2	2220	1
170469	predicted	3.80518369300393	5.46788513007907	enhancer	molregno	170469	Br.[Br-].C[n+]1ccccc1COc2ccc(\C=N\NC3=NCCCN3)cc2	2220	1
1671201	predicted	3.00947476211124	5.46688088271583	enhancer	molregno	1671201	Cc1cc(Cl)ccc1N	9541	1
430312	predicted	3.9635	5.46662582791318	enhancer	drug	AZURE C	[Cl-].CNc1ccc2nc3ccc(N)cc3[s+]c2c1	3247	1
1874417	predicted	3.33051015793032	5.46620597925091	enhancer	molregno	1874417	COCCCN1CCC(CC1)NC2CSCCc3ccccc23	10246	1
607020	predicted	3.0849184406887	5.46561304280601	enhancer	molregno	607020	OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(NCC4CC5CC4C=C5)ncnc23	67	1
359102	predicted	3.0981148149192	5.46366238098757	enhancer	molregno	359102	CN(C)c1ccc2C(C3=CN([C@H]4C[C@H](O)[C@@H](CO)O4)C(=O)NC3=O)C(=C(N)Oc2c1)C#N	2755	1
1353966	predicted	3.71575	5.46261552886585	enhancer	molregno	1353966	OC[C@H]1O[C@H](Oc2ccc(cc2)c3cccc(c3)C(=O)N4CCNCC4)[C@@H](O)[C@@H](O)[C@@H]1O	8587	1
692878	predicted	3	5.46176215549841	enhancer	molregno	692878	OCc1cn2ccsc2n1	9427	1
1201454	predicted	3.26879826236228	5.46035067204732	enhancer	molregno	1201454	Cc1nccn1Cc2coc(n2)c3ccc(F)cc3	7688	1
1315892	predicted	3.18753063169585	5.46026696893909	enhancer	molregno	1315892	CCCCCCCCCCCCOP(=O)(N)OCCCCCCCCCCCC	8444	1
492570	predicted	3.11458868422123	5.46016581881083	enhancer	molregno	492570	COC1=CC(=O)OC(C1)c2ccc(OC)c(OC)c2	3520	1
1880375	predicted	3.1051070377688	5.45964130765853	enhancer	molregno	1880375	CC(C)C1CCCN1Cc2csc(n2)N(C(=O)C)c3ccc(F)cc3	10581	1
645696	predicted	3	5.4593751974481	enhancer	molregno	645696	CC(=O)N[C@H]1C(OC(=C[C@@H]1N(CCCCN)C(=N)N)C(=O)O)[C@H](O)[C@H](O)CO	247	1
1379819	predicted	3.66145665331562	5.45889904169031	enhancer	chemblDrug	BINDARIT	CC(C)(OCc1nn(Cc2ccccc2)c3ccccc13)C(=O)O	9529	1
1209000	actual	3	5.45425837176016	enhancer	molregno	1209000	Cc1ccccc1NC(=O)c2c(cnn2C)[N+](=O)[O-]	3071	1
1797918	predicted	3.19685982600383	5.45331022220747	enhancer	molregno	1797918	[I-].CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)c3ccc[n+](C)c3)O2)C(=O)NC1=O	612	1
1317408	predicted	3	5.45304657798279	enhancer	molregno	1317408	COC(=O)CC1C2C3CC1C(=O)C23	8326	1
1286396	predicted	3	5.45155972136522	enhancer	molregno	1286396	CC1=Cc2cc3ccccc3cc2C(=O)N1	8321	1
1251456	predicted	4.43913500216801	5.45153049122302	enhancer	molregno	1251456	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2cnc(C(=O)NN)c2\C(=N\N)\N	364	1
115517	predicted	3.13071968632008	5.45089903150668	enhancer	molregno	115517	Clc1c[nH]c2cc(ccc12)C(=O)NC(C(=O)NCC3CCN(CC3)C4CCCC4)c5ccc6ccccc6c5	1320	1
23524	predicted	3.05189513816703	5.45040124997307	enhancer	molregno	23524	CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(Cc1ccc(O)cc1)Cc2ccc(O)cc2)C(C)C)C(C)C)C(=O)O	255	1
401595	predicted	3	5.4502720922571	enhancer	molregno	401595	OC(=O)[C@H](CNC(=O)Nc1ccccc1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccccc3	186	1
1149669	predicted	3.0233200580495	5.45006356848654	enhancer	molregno	1149669	OC(=O)[C@H](CCCCNC(=O)Nc1cccc(F)c1)NC(=O)CCC2=Nc3ccccc3C(=O)N2	7516	1
1249217	predicted	3.18753063169585	5.4489187357405	enhancer	molregno	1249217	Clc1ccc(CC2Cc3ccccc3C2N4CCCCC4)c(Cl)c1	4227	1
1539766	predicted	3.11847774854187	5.44872921505715	enhancer	molregno	1539766	C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O	8730	1
1539118	predicted	3.11847774854187	5.44872921505715	enhancer	molregno	1539118	C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O	8730	1
109506	predicted	3.19684797677964	5.4478750963306	enhancer	molregno	109506	NC(=N)NCC(=O)NCC1OC(OC2OC(CNC(=O)CNC(=N)N)C(O)C(O)C2O)C(O)C(O)C1O	992	1
598063	predicted	3.19684797677964	5.4478750963306	enhancer	molregno	598063	C[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N	650	1
1755573	predicted	3.19684797677964	5.4478750963306	enhancer	molregno	1755573	NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N	139	1
468581	predicted	3.39369595355928	5.4478750963306	enhancer	molregno	468581	CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C=O	650	1
173495	predicted	3.19684797677964	5.4478750963306	enhancer	molregno	173495	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N	5	1
468417	predicted	3.19684797677964	5.4478750963306	enhancer	molregno	468417	CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C=O	650	1
144042	predicted	3.24897559431391	5.4478750963306	enhancer	molregno	144042	NC(=N)CCNC(=O)[C@@H]1C[C@H](CO1)NC(=O)[C@@H]2C[C@H](CO2)NC(=O)[C@@H]3C[C@H](CO3)NC=O	1032	1
144915	predicted	3.24897559431391	5.4478750963306	enhancer	molregno	144915	NC(=N)CCNC(=O)[C@H]1C[C@@H](CO1)NC(=O)[C@H]2C[C@@H](CO2)NC(=O)[C@H]3C[C@@H](CO3)NC=O	1032	1
1580462	predicted	3.20371160036374	5.4478750963306	enhancer	molregno	1580462	CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCNC(=N)N	650	1
1755574	predicted	3	5.4478750963306	enhancer	molregno	1755574	NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N	139	1
1199210	predicted	3	5.44749852656515	enhancer	molregno	1199210	CCN(CC)CCN(CC)Cc1coc(n1)c2cccs2	7674	1
286521	predicted	3	5.44688022037432	enhancer	molregno	286521	COc1ccc(cc1)C(=C(c2ccccc2)C(F)(F)F)c3ccc(OC)cc3	246	1
576666	predicted	3.15605367780219	5.44648697204333	enhancer	molregno	576666	CC(C)C12CCC(C)(C=C1)C3C2C(=O)N(NC(=S)Nc4ccc(I)cc4)C3=O	4085	1
1671512	predicted	3	5.44276731952286	enhancer	molregno	1671512	OC(=O)CCC(=O)N1CCc2ccccc2C1CN3C(=O)c4ccccc4C3=O	9570	1
1277604	predicted	3.06617504210652	5.44251177196961	enhancer	molregno	1277604	COc1ccc2cccc(CCNC(=O)CF)c2c1	8037	1
1730721	predicted	3.14201022600963	5.44139433834343	enhancer	molregno	1730721	CCCN(CCC)CC(O)c1cc2ccc(cc2c3ccsc13)C(F)(F)F	9614	1
219351	predicted	3.18047736104663	5.44078243224974	enhancer	molregno	219351	CCCO\N=C\1/CCCC2=C1CCC(C2)N(CCC)CCC	1772	1
1427555	predicted	3	5.44060402356188	enhancer	molregno	1427555	COc1ccc(CN([C@H](CC(C)C)C(=O)NN)S(=O)(=O)c2ccc(Cl)cc2)cc1	8787	1
1311770	predicted	3	5.43657911308367	enhancer	molregno	1311770	Cc1cc2Sc3cc(C)cc(C(=O)NCC(=O)O)c3Oc2c(c1)C(=O)NCC(=O)O	8130	1
441204	predicted	3.82197548999644	5.43646888915266	enhancer	molregno	441204	O=C1CC(c2cccnc2)c3c(N1)ccc4ccccc34	3220	1
1916153	predicted	3.56175	5.43642651060511	enhancer	molregno	1916153	CN1CCOCC2(CCCN(C2)C(=O)c3cn(C)cn3)C1.OC(=O)C(F)(F)F	10192	1
548836	predicted	3	5.43557856246571	enhancer	molregno	548836	Cl.C(Cn1ccnc1)Oc2ccc(cc2)c3ccccc3	1245	1
335203	predicted	3.17039993649403	5.43522726446017	enhancer	molregno	335203	Cc1c2C(NCCn2c3ccccc13)c4ccc(Br)cc4	2586	1
1676034	predicted	3.05940463885564	5.43520416370917	enhancer	molregno	1676034	COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCO	224	1
185835	predicted	3	5.4350084013192	enhancer	molregno	185835	CC(=O)n1nc(nc1C)c2ccccc2	2001	1
1823593	predicted	3	5.43499339210115	enhancer	molregno	1823593	CC1(C)Oc2ccc(C(=O)\C=C\c3ccc(cc3)C(F)(F)F)c(O)c2C=C1	9867	1
1823596	predicted	3	5.43499339210115	enhancer	molregno	1823596	CC1(C)Oc2ccc(C(=O)\C=C\c3cccc(c3)C(F)(F)F)c(O)c2C=C1	9867	1
1199696	predicted	3.24565647598264	5.43365792833302	enhancer	molregno	1199696	Cc1cn(Cc2coc(n2)c3ccccc3C)cn1	7677	1
1310105	predicted	3	5.43201598060428	enhancer	molregno	1310105	[O-][S+]1CC(=O)N2CCCC3CCn4c(cc5ccccc45)C123	8322	1
1245221	actual	3	5.43195909596147	enhancer	molregno	1245221	[O-][N+](=O)c1cccc2C(=O)N(CCC(=O)NC3CCCCCC3)C(=O)c12	7833	1
1341509	predicted	3.19684797677964	5.43048492151658	enhancer	molregno	1341509	N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N	546	1
1305707	predicted	3.05290739610867	5.42704638861397	enhancer	molregno	1305707	COC(=O)C1(Cc2ccc3CCCc3c2)Cc4ccccc4C1=O	8327	1
191232	predicted	3	5.4255699302352	enhancer	molregno	191232	NC(CS)c1cccc(c1)C(=O)N	1858	1
1920933	predicted	3	5.42485640779888	enhancer	molregno	1920933	Br.Cc1cc(C)nc(NCCC(=O)NCCn2ccnc2C)n1	10270	1
513026	predicted	4.02834575834515	5.42478915276233	enhancer	molregno	513026	[Cl-].COc1ccc2c(c[n+](C)c3ccc(CO)cc23)c1OC	3639	1
1420742	predicted	3.12035096348015	5.42431836601191	enhancer	molregno	1420742	CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CC(=O)O)NC(=O)C	1979	1
1342435	predicted	3.06434676874884	5.42365865567269	enhancer	molregno	1342435	COc1c(Br)ccc2oc3C(=O)NC(=Nc3c12)CN4CC[C@H](O)C4	8520	1
1617796	predicted	3.23113665661791	5.42308966677395	enhancer	molregno	1617796	CC\C=C/C\C=C/C\C=C/CCCCCCCCN[C@H](CO)Cc1ccc(O)cc1	9488	1
609492	predicted	3.01143937264017	5.42109714549228	enhancer	molregno	609492	COc1ccc2C[C@@H]3C4[C@@H](C)C(C)CC[C@]4(CCN3CC5CC5)c2c1	242	1
1199872	predicted	3	5.42039876415617	enhancer	molregno	1199872	O\N=C(/N1CCCCCC1)\c2cccnc2Oc3ccc4oc5ccccc5c4c3	7704	1
58083	predicted	3.13348780903132	5.41728119227554	enhancer	molregno	58083	CN(C)CCCN1c2cc(Cl)ccc2Sc3ccc(cc13)\C(=N\OC(=O)c4ccccc4)\C	1397	1
1096468	predicted	3.00915149811213	5.41720176819145	enhancer	molregno	1096468	C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3.[O-][N+](=O)[O-]	1008	1
170388	predicted	3.14787996099265	5.41683562350846	enhancer	molregno	170388	[I-].[I-].C(CCC[n+]1ccccc1)CC[n+]2ccccc2	1401	1
11359	predicted	3.121704395235	5.41601992950092	enhancer	molregno	11359	CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(=O)N)c1cccc(c1)C(F)(F)F)C(C)C	2185	1
80663	predicted	3	5.41576971043388	enhancer	molregno	80663	[Br-].[Br-].C[n+]1ccc(NCCCC[N+](C)(C)C)c2ccccc12	536	1
483564	predicted	3.12538891410158	5.41525503601736	enhancer	drug	INGENAMINE G	OC1CC23CN4CC\C=C/CCCCCCCCCCC5=CC(CN(CC\C=C/C=C\1)C25)C3CC4	3591	1
1233987	predicted	3	5.41520626273155	enhancer	molregno	1233987	Cc1sc2ccccc2[n+]1C	7817	1
1535831	predicted	3.09139433596343	5.41511075461502	enhancer	molregno	1535831	CC(C)N(C)c1ncnc2c1ncn2[C@H]3CN(Cc4ccc5OCOc5c4)C[C@@H](CO)O3	9163	1
4878	predicted	3	5.41441388892869	enhancer	drug	CARBOMYCIN B	CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(C2O)N(C)C)OC(=O)C	50	1
54241	predicted	3.82275	5.41420279623119	enhancer	molregno	54241	Nc1ncnc2c1ncn2C3OC(CO)C(O)C(O)C3O	67	1
831039	predicted	3.03132786695566	5.41416639936726	enhancer	molregno	831039	CN(C1CCS(=O)(=O)C1)C(=O)CSc2nnc(Cc3ccccc3F)n2N	6694	1
1425427	predicted	3	5.41397838589228	enhancer	molregno	1425427	ClC1=CN2C(=O)C(=CN=C2C=C1)NC(=O)NCCN3CCOCC3	8772	1
161312	predicted	3.19684797677964	5.41341508319357	enhancer	molregno	161312	NCCCNCCCCNC(=O)C(CO)(CO)C(=O)NCCCCCCN=C(N)N	994	1
148727	predicted	3.37573220229002	5.41315424332525	enhancer	molregno	148727	Oc1cc(c2c3C(=CC(=O)c4c(O)cc(c(c5C(=CC(=O)c1c25)S(=O)(=O)O)c34)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O	1430	1
1304463	predicted	3	5.41314228711649	enhancer	molregno	1304463	Clc1ccccc1CN2NC(=O)c3ccccc23	8099	1
545793	predicted	3.23259101796465	5.41287275063887	enhancer	molregno	545793	Cl.OC(CNCc1ccc2ccc3cccc4ccc1c2c34)c5ccccc5	1348	1
1826169	predicted	3.01143937264017	5.41176818169271	enhancer	molregno	1826169	NC(CCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C#N	67	1
1324335	predicted	3.48030138126898	5.4109890036183	enhancer	molregno	1324335	COc1ccc(NC(=O)\C(=N\NC(=S)N)\C2C(=O)NC(=S)NC2=O)c(OC)c1	8205	1
1219278	actual	3	5.41017446508905	enhancer	molregno	1219278	Cc1cc(C)c(NC(=O)C2CCN(CC2)C(=O)c3occc3)c(C)c1	7847	1
1882377	predicted	3.02300066962833	5.40945712252289	enhancer	molregno	1882377	CCN(CC1CCOC1)C(=O)c2ccn(n2)c3ccc(OC)cc3	10323	1
1915957	predicted	3.02300066962833	5.40937487839229	enhancer	molregno	1915957	CC(C)N1CCC2(CC1)CC(NC(=O)N(C)C)c3cc(C)ccc23.OC(=O)C(F)(F)F	10306	1
239673	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	239673	NCCCC[C@H](NC(=O)[C@@]1(N)C[C@@H](CO)C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	139	1
194398	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	194398	C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)O	5	1
147490	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	147490	NC(CCCN=C(N)N)C(=O)N1C2CCC1C(=CC2)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O	649	1
1590492	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	1590492	C[C@@H](O)[C@H](N)C(=O)NC1(CC(CCN)C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	139	1
1503604	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	1503604	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@]2(C[C@@H](CN=C(N)N)C2)C(=O)O	139	1
1798940	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	1798940	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@]1(CC[C@H]1C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	1056	1
173676	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173676	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N	139	1
240554	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	240554	C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	139	1
173552	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173552	CCNC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C	5	1
147395	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	147395	NC(CCCN=C(N)N)C(=O)N1C2CCC1C(C2)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O	139	1
1545394	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	1545394	C[C@@H](O)[C@H](N)C(=O)N[C@@]1(C[C@@H](CN)C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	139	1
173496	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173496	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N	5	1
173540	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173540	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N	5	1
173677	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173677	C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N	5	1
173675	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173675	CN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N)C(=O)[C@H](CCCN=C(N)N)NC(=O)C	139	1
174014	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	174014	CC(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N	5	1
1383923	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	1383923	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N	5	1
173542	predicted	3.19684797677964	5.40919073772483	enhancer	molregno	173542	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)N[C@@H](CO)C(=O)N)C(=O)O	5	1
132563	predicted	3.17317539209682	5.40888913030974	enhancer	molregno	132563	CCOC(=O)c1[nH]c2ccccc2c1Sc3cc(Cl)ccc3N	712	1
38212	predicted	3.11629550898233	5.40778823795385	enhancer	molregno	38212	CN(C)CC(=O)N1c2ccccc2S(=O)(=O)N(C)c3ccc(C)cc13	2205	1
210493	predicted	3.78425	5.40588214115925	enhancer	molregno	210493	OC(=O)Cc1cccc2C(=O)C3=C(Oc12)c4ccccc4NC(=O)N3	398	1
1875257	predicted	4.45075	5.40523583264263	enhancer	molregno	1875257	C(C1CCCN1c2ncnc3sccc23)n4cncn4	10125	1
1904863	predicted	3.15800580367635	5.40523583264263	enhancer	molregno	1904863	C(C1CCCN1c2ncnc3ccsc23)n4cncn4	10125	1
1342439	predicted	3.06434676874884	5.40503875087374	enhancer	molregno	1342439	COc1cc2oc3C(=O)NC(=Nc3c2cc1Br)CN4CC[C@H](O)C4	8520	1
1292119	predicted	3.15800580367635	5.40446984630634	enhancer	molregno	1292119	Cl.Cc1c(C2Cc3ccccc3N2)c4ccccc4n1C	4197	1
1339809	predicted	3.17726792434504	5.40413188072977	enhancer	molregno	1339809	CCOC(=O)N1[C@@H]2CC[C@H]1C[C@@H](C2)NCCNC(=O)c3ccccc3C(F)(F)F	8505	1
598414	predicted	3	5.40396856481311	enhancer	molregno	598414	[Cl-].COc1ccc2c3C[n+]4c(C)cccc4NC(=O)c3oc2c1	4252	1
180344	predicted	3.30280839837778	5.40369207189462	enhancer	molregno	180344	CC(=O)N(O)CCCNC(=O)CN(CC(=O)NCCCN(O)C(=O)C)CC(=O)NCCCN(O)C(=O)C	890	1
1078465	predicted	3.40580100895502	5.40136678114775	enhancer	molregno	1078465	Cl.Nc1cc(Cl)cc(Cl)c1	7916	1
416349	predicted	3.06996017414851	5.4010517325948	enhancer	molregno	416349	NC(=O)CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23	67	1
1864261	predicted	3.42988136124617	5.39939481684038	enhancer	molregno	1864261	O=S(=O)(N1C[C@@H]2CCCCN(Cc3cccs3)[C@@H]2C1)c4ccccc4	10389	1
1900241	predicted	3.11690758504617	5.39884913908392	enhancer	molregno	1900241	COCC1(CNC(=O)[C@@]23CNC[C@@H]2CN(C3)C4CCCC4)CC1	10519	1
243104	predicted	3.40922320083314	5.39869801216315	enhancer	molregno	243104	O=C(C1CCN(CC1)c2ccncc2)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C#N	1730	1
1310976	predicted	3.982	5.39850588515174	enhancer	molregno	1310976	Cl.CN(C)CCNC(=O)c1cc(ccn1)[N+](=O)[O-]	8271	1
1609356	predicted	3.58025016740708	5.39760168517587	enhancer	molregno	1609356	CN1CCN(CC(=O)N2CCN(CC2)c3cc4N(C=C(C(=O)O)C(=O)c4cc3F)C5CC5)CC1	9439	1
32189	predicted	3.12484941235771	5.39714716074228	enhancer	molregno	32189	CCCCCCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1	562	1
1901421	predicted	3.5845	5.39658516337978	enhancer	molregno	1901421	OCCN1CCc2[nH]nc(C(c3ccccc3)c4ccccc4)c2C1	10102	1
56198	predicted	3	5.39567984549569	enhancer	molregno	56198	[Br-].CC(=C)CN1CC[N+]2(CCCC2)CC1	968	1
1744781	predicted	3.09256714551855	5.39500153117114	enhancer	molregno	1744781	Cc1cn(CCC(=O)N)c2ccccc12	9695	1
1324550	predicted	3	5.39452508858178	enhancer	molregno	1324550	COc1ccc2CCc3c(c2c1)n(CCN4CCCCC4)c5ccccc35	8115	1
1633347	predicted	3.82275	5.3935197779738	enhancer	molregno	1633347	Nc1nc(N)c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2n1	64	1
449648	predicted	3.06996017414851	5.39338562611169	enhancer	molregno	449648	C(N1CCC2(CC1)OCc3ccccc23)c4cn(nc4Cc5ccccc5)c6ccccc6	3596	1
1239400	predicted	3	5.39132191625233	enhancer	molregno	1239400	Cc1cc2nnc(SCc3ccc4OCOc4c3)n2c5ccccc15	4937	1
1321970	predicted	3.16312815077426	5.39104391875867	enhancer	molregno	1321970	CC1C2CCC3C(O)C2(CC(O)C4(O)C1CC(O)C4(C)C)CC3(C)O	308	1
1120412	predicted	3.19858031334023	5.38953301548413	enhancer	molregno	1120412	[O-][N+]1(CC[N+]2([O-])CCCCC2)CCCCC1	7425	1
1172171	predicted	3.05994000289235	5.38890194247049	enhancer	molregno	1172171	CCNS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F	7607	1
838304	actual	3	5.38886035082012	enhancer	molregno	838304	CCOc1ccc(cc1OC)C2N3CCCC3C(=O)N2c4ccc(OC)cc4	6480	1
928320	actual	3	5.38886035082012	enhancer	molregno	928320	COc1cccc(c1)c2nn(Cc3ccccc3)cc2C(=O)O	5801	1
10685	predicted	3	5.38886035082012	enhancer	molregno	10685	CN\C(=C/[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1	28	1
11460	predicted	3	5.38886035082012	enhancer	molregno	11460	CN\C(=C\[N+](=O)[O-])\NCCSCc1oc(CN(C)C)cc1	28	1
583121	predicted	3	5.38846469345261	enhancer	molregno	583121	CCN(CC)CCCNC(=O)[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C)[C@@](C)(COC(=O)C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=C)C	2737	1
1743552	predicted	4.490625	5.38784968987695	both	molregno	1743552	NCCn1cnc2c(N)ncnc12	2912	1
1633167	predicted	3	5.38734627436437	enhancer	molregno	1633167	O[C@H]1C[C@@H](O[C@@H]1COCc2ccccc2)N3C=C(C(=O)N(C(=O)c4ccccc4)C3=O)C(F)(F)F	655	1
1143507	predicted	3.18449289912013	5.38717567395082	enhancer	molregno	1143507	[Cl-].CC1(C)N(Cl)C(C)(C)C(=O)N1CCCCC[N+](C)(C)C	7459	1
1143486	predicted	3.11372753187955	5.38717567395082	enhancer	molregno	1143486	[Cl-].CC1(C)N(Cl)C(=O)N(CCCCC[N+](C)(C)C)C1=O	7459	1
1887094	predicted	3.10214710200626	5.38703491755321	enhancer	molregno	1887094	O=C(N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1)c4cccnc4	10350	1
1752563	predicted	3.16246605116277	5.38665151802506	enhancer	molregno	1752563	COc1c(C)cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)cc1C	1602	1
1591065	predicted	3.03702685820742	5.38647952469519	enhancer	molregno	1591065	CC1(C)Oc2ccc(cc2[C@@H]3NC(Cc4ccccc4)C(=O)O[C@@H]13)C#N	9386	1
277711	predicted	3.10754701946685	5.38598971734356	enhancer	molregno	277711	[O-][N+](=O)c1ccc2Oc3ccccc3Oc2c1	867	1
1177774	predicted	3.01683732173718	5.38588777889868	enhancer	molregno	1177774	CN1C(=O)N(C)c2c(C1=O)c(c3ccccc3)n4c2C(Nc5ccccc45)c6oc(CO)cc6	7640	1
1314443	predicted	3	5.38523415261576	enhancer	molregno	1314443	CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)N5CCCC5)N6CCCCC6	8242	1
1294057	predicted	3.03217114034357	5.38452995264184	enhancer	molregno	1294057	CC1CCC2CC1NC(=O)CCOCCC(=O)NC2(C)C	8137	1
1826166	predicted	3.23795599383707	5.38437537996845	enhancer	molregno	1826166	[Na+].NC1=Nc2c(ncn2[C@@H]3O[C@H](COP(=O)[O-])[C@@H](O)[C@H]3O)C(=O)N1	364	1
1915127	predicted	3.14745638372774	5.38428191662448	enhancer	molregno	1915127	OC(=O)C(F)(F)F.O=C(N1CCS(=O)(=O)[C@@H]2CCNCC[C@H]12)c3ccccc3	10525	1
1886080	predicted	3	5.38405140565084	enhancer	molregno	1886080	CC(Cn1cc(C)cn1)NCc2onc(n2)c3occc3	10289	1
1861305	predicted	3	5.38279298997093	enhancer	molregno	1861305	COC(=O)c1ccc(OC)c(Cn2cc(Br)cn2)c1	10492	1
1292876	predicted	3.00381312421339	5.38229333892667	enhancer	molregno	1292876	CCCCOCOc1ccccc1P2(=O)COc3ccccc3OC2	8203	1
641834	predicted	3.09376531584792	5.38159898400229	enhancer	molregno	641834	NCC(O)c1cc(SCC(N)C(=O)O)c(O)c2NC(CSc12)C(=O)O	591	1
1828089	predicted	3.12768615812376	5.38106750523217	enhancer	molregno	1828089	[O-]C(=O)C(F)(F)F.O=C1Cc2c(CCN3CCC[NH2+]CC3)cccc2N1	9997	1
57295	predicted	3.07262609419709	5.38096376732955	enhancer	molregno	57295	CC1=CN(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)N(Cc3cocc3)C1=O	612	1
624306	predicted	3.48818982519562	5.38085024261863	enhancer	molregno	624306	Nc1n[nH]c2N=C3SC=C(N3C(=O)c12)c4ccc(Br)cc4	4341	1
464187	predicted	3.0853646631799	5.38013111560045	enhancer	drug	20-EPI-OCHRACEOLIDE B	C[C@@]12CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]1[C@H]6[C@@H](C2)OC(=O)[C@]67CO7	147	1
75912	predicted	3.1661316232413	5.38008160597723	enhancer	molregno	75912	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)C(=O)OC	8	1
1885816	predicted	3	5.37983160133689	enhancer	molregno	1885816	COC(=O)CCNC(=O)c1ccoc1CN2C(C)Cc3ccccc23	10250	1
1327562	predicted	3	5.37846916389992	enhancer	molregno	1327562	CC(=O)Nc1cccc2Nc3ccccc3C(=O)c12	8157	1
1746790	predicted	3.00294155296461	5.3779138536963	enhancer	molregno	1746790	COc1c(Br)cc(\C=C\C(=O)NCCCN2CCCC2)cc1Br	9741	1
1302611	predicted	3.06738776965543	5.37781455923973	enhancer	molregno	1302611	OCCCCN1C(=O)COc2cccnc12	8199	1
364573	predicted	3.02300066962833	5.37742619084945	enhancer	molregno	364573	BrC1=NOC(CNC(=O)C2Cc3ccccc3N2C(=O)OCc4ccccc4)C1	2792	1
1327233	predicted	3.46404849294365	5.37687573883568	enhancer	molregno	1327233	CC1C2(C)OC(c3cccc(c3)[N+](=O)[O-])C(C#N)(C(=N)O2)C1(C#N)C#N	8386	1
193652	predicted	3.2162134019313	5.37549509415937	enhancer	molregno	193652	CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NOC(=O)OC(C)(C)C	624	1
1289324	predicted	3.07784270725055	5.37480601482447	enhancer	molregno	1289324	BrC1=C(C2=CC(=P(c3ccccc3)(c4ccccc4)c5ccccc5)C=C2)C(=O)C(=C(C6=CC(=P(c7ccccc7)(c8ccccc8)c9ccccc9)C=C6)C1=O)Br	8086	1
1307689	predicted	3.07784270725055	5.37480601482447	enhancer	molregno	1307689	CC1(C)O[C@@H](CP(c2cccc3ccccc23)c4cccc5ccccc45)[C@H](CP(c6cccc7ccccc67)c8cccc9ccccc89)O1	8120	1
1296613	predicted	3.07784270725055	5.37480601482447	enhancer	molregno	1296613	CC1(C)O[C@@H](CP(c2ccc3ccccc3c2)c4ccc5ccccc5c4)[C@H](CP(c6ccc7ccccc7c6)c8ccc9ccccc9c8)O1	8120	1
1309283	predicted	3.07784270725055	5.37480601482447	enhancer	molregno	1309283	O=C1C=CC(=O)c2c1ccc3c4ccccc4n(CCCCCCCCCCCCn5c6ccccc6c7ccc8C(=O)C=CC(=O)c8c57)c23	8380	1
2072450	predicted	3.37500396558021	5.37480601482447	enhancer	molregno	2072450	CCOC(=O)N1C\C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c4ccccc24)\C(=O)\C(=C\c5cn(Cc6ccc(Cl)cc6Cl)c7ccccc57)\C1	11436	1
1320673	predicted	3.07784270725055	5.37480601482447	enhancer	molregno	1320673	O=C(c1ccccc1)c2c(C(=O)c3ccccc3)c(c4ccccc4)c5c(sc(c6ccccc6)c5c2c7ccccc7)c8ccccc8	8445	1
2072451	predicted	3.37500396558021	5.37480601482447	enhancer	molregno	2072451	CCOC(=O)N1C\C(=C/c2cn(Cc3ccc(Br)cc3)c4ccccc24)\C(=O)\C(=C\c5cn(Cc6ccc(Br)cc6)c7ccccc57)\C1	11436	1
711952	predicted	3.1395107905859	5.37480601482447	enhancer	molregno	711952	c1ccc(cc1)P(c2ccccc2)c3ccc4ccccc4c3c5c(ccc6ccccc56)P(c7ccccc7)c8ccccc8	4607	1
109302	predicted	3.08626136811914	5.37480601482447	enhancer	molregno	109302	C(CP(c1ccccc1)c2ccccc2)P(CP(CCP(c3ccccc3)c4ccccc4)c5ccccc5)c6ccccc6	1660	1
145120	predicted	3.19684797677964	5.37473072458781	enhancer	molregno	145120	CN1C[C@H](C[C@@H]1C(=O)NCCC(=N)N)NC(=O)[C@H]2C[C@@H](CN2C)NC(=O)[C@H]3C[C@@H](CN3C)NC=O	1032	1
471399	predicted	3.19684797677964	5.37473072458781	enhancer	molregno	471399	CC(C)[C@H](NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O	1056	1
219268	predicted	3.11880927771128	5.37472697697611	enhancer	molregno	219268	CCCCCC(=O)SC[C@H](COP(=O)(OC)OC)SC(=O)CCCCC	390	1
1472872	predicted	3.0853646631799	5.3744289302406	enhancer	molregno	1472872	CCCCN1C(=O)N(CCN(CC)CC)c2ccccc2C1=O	8898	1
1297275	predicted	3	5.37404661343684	enhancer	molregno	1297275	CC(C)O\C=C/1\[C@@H]2CCCC[C@@H]2C3(SCCS3)C1=O	8333	1
1883387	predicted	3.82496245607028	5.37369182106934	enhancer	molregno	1883387	Clc1ccccc1N2CCCC(C2)NC(=O)CCCn3ccnc3	10471	1
294149	predicted	3.09376531584793	5.37356163819404	enhancer	molregno	294149	NCCCC[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)O	5	1
97402	predicted	3	5.37356163819404	enhancer	molregno	97402	NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]1CCCN1)C(=O)O	5	1
1886876	predicted	3	5.37305482831018	enhancer	molregno	1886876	O=C([C@H]1COC[C@H]2CN(C[C@@H]12)C3CCCC3)N4CCOCC4	10519	1
1914597	predicted	3.21135392542627	5.37250791679244	enhancer	molregno	1914597	OC(=O)C(=O)O.C(N1CC(C1)c2onc(n2)c3ncccn3)c4ccc5OCCc5c4	10197	1
474362	predicted	3.96378201849248	5.37234027150898	enhancer	molregno	474362	OC(=O)CN(Cc1ccccn1)C(=O)c2ccc(cc2)c3ccccc3	3658	1
1299151	predicted	3.15648420816023	5.3718324571601	enhancer	molregno	1299151	CCC(=O)OCN(C)c1nc(nc(n1)N(C)COC(=O)CC)N(C)COC(=O)CC	8373	1
1368082	predicted	3.62782437480818	5.37165214088352	enhancer	molregno	1368082	NNC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c3N=CNC(=O)c13	364	1
1368082	predicted	3.62782437480818	5.37165214088352	enhancer	molregno	1368082	NNC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c3N=CNC(=O)c13	364	1
1367967	predicted	3.62782437480818	5.37165214088352	enhancer	molregno	1367967	NNC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3N=CNC(=O)c13	364	1
1367967	predicted	3.62782437480818	5.37165214088352	enhancer	molregno	1367967	NNC(=N)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c3N=CNC(=O)c13	364	1
1050082	predicted	3.10992432320398	5.37116334225032	enhancer	molregno	1050082	C[S+](=N)([O-])c1ccc2ccc3nc(cn3c2c1)C(=O)O	844	1
1050129	predicted	3.10992432320398	5.37116334225032	enhancer	molregno	1050129	C[S+](=N)([O-])c1cc2nc(cn2c3ccccc13)C(=O)O	844	1
2043780	predicted	3.3252277499811	5.36886590081058	enhancer	molregno	2043780	COc1ccc(Br)cc1c2nnc(SCC(=O)O)[nH]2	11310	1
745514	predicted	3.09652378937408	5.36836854028781	enhancer	molregno	745514	COc1cccc(c1)c2nc(SCC(=O)N3CCc4ccccc34)c5C(=O)N(C)C(=O)N(C)c5n2	6937	1
415443	predicted	3.07119349815004	5.36806343025501	enhancer	molregno	415443	COc1cc2cc(OC)c1OCCOCCOc3ccc(cc3)[C@H](OC(=O)C)[C@H]2OC(=O)C	3135	1
415440	predicted	3.07119349815004	5.36806343025501	enhancer	molregno	415440	COc1cc2cc(OC)c1OCCOCCOc3ccc(cc3)[C@@H](OC(=O)C)[C@H]2OC(=O)C	3135	1
876952	actual	3	5.36797678529459	enhancer	molregno	876952	Cc1oc2cc(NC(=O)C(F)(F)F)ccc2n1	6017	1
2059145	predicted	3.27531045867902	5.36773672102971	enhancer	molregno	2059145	Cc1nc(sc1C(=O)O)c2cc3cc(CNS(=O)(=O)C)cc(c3[nH]2)[N+](=O)[O-]	11392	1
1293374	predicted	3	5.36755095765026	enhancer	molregno	1293374	COC(=O)c1cc(C)ccc1\C=C\2/Cc3c(C)cc(C)cc3C2=O	8111	1
1309994	predicted	3	5.36755095765026	enhancer	molregno	1309994	COC(=O)c1c(C)cccc1\C=C\2/Cc3ccc(C)c(C)c3C2=O	8111	1
1745865	predicted	3.02180301246103	5.36738468177346	enhancer	molregno	1745865	Fc1ccc(cc1)C(OC2CCNCC2)c3ccc(F)cc3	9737	1
1297122	predicted	3	5.36656266413462	enhancer	molregno	1297122	Cl.O=C(Nc1ccc(cc1)C2=NCCN2)c3cncc(c3)C(=O)Nc4ccc(cc4)C5=NCCN5	1631	1
1320236	predicted	3.03316166738934	5.36613221742286	enhancer	molregno	1320236	CCOP(=O)(OCC)C(NC(=O)OCC(Cl)(Cl)Cl)n1nnc(C(=O)OC)c1C(=O)OC	8185	1
1063714	predicted	3	5.36518445328988	enhancer	drug	HESPERETIN 3',7-O-DISULFATE	COc1ccc(cc1OS(=O)(=O)O)[C@@H]2CC(=O)c3c(O)cc(OS(=O)(=O)O)cc3O2	1306	1
1264541	predicted	3.95659184841598	5.36478829841688	enhancer	molregno	1264541	Cc1ccc(c(C)c1)S2=NS(=O)(=O)c3ccc(cc23)S(=O)(=O)N	7952	1
1264539	predicted	3.66525	5.36478829841688	enhancer	molregno	1264539	NS(=O)(=O)c1ccc2c(c1)S(=NS2(=O)=O)c3ccc(F)cc3F	7952	1
1264533	predicted	3.66525	5.36478829841688	enhancer	molregno	1264533	Cc1ccc(cc1)S2=NS(=O)(=O)c3ccc(cc23)S(=O)(=O)N	7952	1
1264531	predicted	3.66525	5.36478829841688	enhancer	molregno	1264531	NS(=O)(=O)c1ccc2c(c1)S(=NS2(=O)=O)c3ccc(F)cc3	7952	1
1724215	predicted	3.15038782991352	5.36466283902143	enhancer	molregno	1724215	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCN	9599	1
1174225	predicted	3	5.36460507890641	enhancer	molregno	1174225	CC(C)CN(Cc1ccc2OC(C)(C)C=Cc2c1)S(=O)(=O)c3cccc4ccccc34	7610	1
555250	predicted	4.13815659777542	5.36452125675901	enhancer	molregno	555250	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2oc(nn2)c3ccc(cc3)[N+](=O)[O-]	3847	1
1313984	predicted	3	5.3630813603158	enhancer	molregno	1313984	Clc1ccc(cc1)C(C#N)C(=O)C(=O)Nc2ccc(Cl)c(Cl)c2	8190	1
607912	predicted	4.6745	5.36288608624602	both	molregno	607912	CN1C(=O)Nc2c(nc(N)n2C3O[C@H](CO)[C@@H](O)[C@H]3O)C1=N	364	1
1324775	predicted	3.12740472978075	5.3622634000623	enhancer	molregno	1324775	C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC3=CC(=O)C4SCCSC4C3=O	8323	1
503017	predicted	3.1346029385875	5.36176541377935	enhancer	drug	PUQIENINE B	C[C@H]([C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C)[C@@H]5[C@H](O)C[C@@H](C)CN5C	3716	1
599516	predicted	3.02875083703541	5.36163370722289	enhancer	molregno	599516	ONC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2	139	1
2072379	predicted	3.0233200580495	5.36124601012764	enhancer	molregno	2072379	COC(=O)C[C@@H]1N=C(c2ccc(cc2)c3ccccc3C#N)c4c(C)c(C)sc4n5c(C)nnc15	11432	1
2072377	predicted	3.0233200580495	5.36124601012764	enhancer	molregno	2072377	COC(=O)C[C@@H]1N=C(c2ccc(cc2)c3ccc(cc3)C#N)c4c(C)c(C)sc4n5c(C)nnc15	11432	1
1073529	predicted	3.18753063169585	5.36088262445216	enhancer	molregno	1073529	CN(C1CNC(=NC1=O)NC(=O)N)C(=O)C[C@@H](N)CCCNC(=N)NC(=O)C	138	1
1617793	predicted	3.23113665661791	5.3602831294411	enhancer	molregno	1617793	CCCCCCCCCCCCCCCCN[C@H](CO)Cc1ccc(O)cc1	9488	1
1264212	predicted	3.02180301246103	5.3596835079542	enhancer	molregno	1264212	COC(=O)CN1C(=O)N(CC(O)CNC(C)C)C(C1=O)(c2ccccc2)c3ccccc3	7139	1
602735	predicted	3.60528491229497	5.35922111604278	enhancer	molregno	602735	[Na+].[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)CC(=O)NC(P(=O)(O)[O-])P(=O)(O)[O-])ccc34)[C@@H]1CC[C@@H]2O	4212	1
196577	predicted	3.23763827192105	5.35842503313536	enhancer	molregno	196577	[Cl-].[Cl-].CCCC[N@@+]12CCC34C1CC5C6C(OCC=C5C2)N7C8C9C%10CC%11C8(CC[N@@+]%11(CCCC)CC%10=CCOC9N(C36)c%12ccccc4%12)c%13ccccc7%13	1186	1
357197	predicted	3	5.35800726567543	enhancer	molregno	357197	COc1cc2CCN(C(c3ccc(Br)cc3)c2cc1OC)C(=O)CN4CCCCC4	2739	1
1301314	predicted	3.83775	5.35749905130579	enhancer	molregno	1301314	CN(C)CC(=O)NC1c2ccc(Cl)cc2Oc3c(C)cccc13	8150	1
2073243	predicted	3	5.35689480929937	enhancer	molregno	2073243	CN1CCC(C(=O)c2cncc(c2)c3ccccc3C)C1=O	11447	1
2073195	predicted	3	5.35689480929937	enhancer	molregno	2073195	CN1CCC(C(=O)c2cncc(c2)c3ccc(C)cc3)C1=O	11447	1
2073190	predicted	3.03844305873067	5.35689480929937	enhancer	molregno	2073190	CN1CCC(C(=O)c2cncc(c2)c3cccc(C)c3)C1=O	11447	1
318977	predicted	3.03838862273919	5.35677124154498	enhancer	molregno	318977	O=C(C[C@@H]1COCCO1)C[C@@H]2COCCO2	2464	1
1881562	predicted	3.0139920348297	5.35632415745036	enhancer	molregno	1881562	COCc1noc(n1)c2cc(Cl)c3OCOc3c2	10173	1
1960760	predicted	3.1779837453751	5.35588575515757	enhancer	molregno	1960760	CCC(C)C(=O)C[C@@]12[C@@H](OC(=O)C)[C@H](C[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)c4ccccc4)[C@H]3OC(=O)C)OC(=O)C	743	1
15933	predicted	3.29056576490803	5.35503164799429	enhancer	molregno	15933	C[C@]12CCC(=O)C=C1CCC3C4CC[C@](O)(C(=O)CN5CCN(CC5)c6ccccn6)[C@@]4(C)CC(=O)C23	417	1
1327436	predicted	3.19680279424862	5.35461988388376	enhancer	molregno	1327436	CN1C(=O)N(C)c2nc3N(CC(=O)N)C(=O)N(C)C(=O)c3nc2C1=O	8221	1
308041	predicted	3	5.3545348217524	enhancer	molregno	308041	COC1=CC(=O)C(=O)C=C1C	2400	1
610031	predicted	3.16816026640342	5.35321144401294	enhancer	molregno	610031	COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)[C@@H]4CC(C)(C)N([O])C4(C)C	2294	1
610032	predicted	3.16816026640342	5.35321144401294	enhancer	molregno	610032	COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)[C@H]4CC(C)(C)N([O])C4(C)C	2294	1
1677595	predicted	3	5.35230256060256	enhancer	molregno	1677595	Cl.CCOc1cc(CNC2CCCCC2)cc(Cl)c1OCc3ccc(F)cc3	5386	1
1677595	predicted	3	5.35230256060256	enhancer	molregno	1677595	Cl.CCOc1cc(CNC2CCCCC2)cc(Cl)c1OCc3ccc(F)cc3	5386	1
1338440	predicted	3.1206547367176	5.35193343890177	enhancer	molregno	1338440	N[C@@H]1CCCN(C1)C2=Nc3[nH]c(cc3C(=O)N2Cc4ccccc4C#N)c5ccc(F)cc5	8500	1
1909383	predicted	3	5.35084608747288	enhancer	molregno	1909383	OCC1CCCN(C1)C(=O)NCCc2ccn(n2)c3ccccc3	10699	1
1917990	predicted	3.02300066962833	5.35073989928215	enhancer	molregno	1917990	OC(=O)C(F)(F)F.O=C(N1C[C@@H]2CCN(C[C@@H]2C1)c3cccnc3)c4ccsc4	5266	1
1909657	predicted	3.05121879790794	5.35058500166803	enhancer	molregno	1909657	Cc1nc(C)n(n1)C2CCCN(C2)C(=O)c3cn4c(C)cccc4n3	10317	1
88571	predicted	3	5.3503109362079	enhancer	molregno	88571	CCOP(=O)(OCC)C(F)(F)c1ccc(C[C@H](NC(=O)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N(C)CCCC2CCCCC2)cc1	298	1
510339	predicted	3.33243951563216	5.34938794784961	enhancer	molregno	510339	CN(C)c1ccc(cc1)C2CC(=CC=C2C=O)c3ccc4ccccc4c3	3359	1
1288745	predicted	3.1779837453751	5.34832270939135	enhancer	molregno	1288745	Cn1c2c(CC(=O)N3CCCCC3C24OCCO4)c5ccccc15	754	1
409538	predicted	3.18608150968186	5.34811360306214	enhancer	molregno	409538	NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1C3N=C(N)NC(=N3)N	364	1
1863755	predicted	3.05217520746265	5.347513587826	enhancer	molregno	1863755	CNc1nccc(n1)C2CCCCN2Cc3cnn4cccnc34	10309	1
327612	predicted	3.19684797677964	5.34751336823477	enhancer	molregno	327612	NC(CCC\N=C\1/C(=C(O)C1=N)O)COC(=O)NC(CCCN=C(N)N)COC(=O)N	2533	1
479444	predicted	3.2485836197825	5.34751336823477	enhancer	molregno	479444	CCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(=C[C@H](NC(=N)N)[C@H]1NC(=O)C)C(=O)O	247	1
1672105	actual	3	5.34748739690298	enhancer	molregno	1672105	CCOC(=O)c1cc(NC(=O)N(C(C)C)C2CCCCC2)c(C)nc1C	9555	1
1923868	predicted	3.67454921171976	5.34748739690298	enhancer	molregno	1923868	CC(C)NCC[C@H](c1ccccc1)c2cc(C)ccc2O	10731	1
982116	actual	3	5.34748739690298	enhancer	molregno	982116	CC(CNS(=O)(=O)c1ccc(C)cc1)n2nc(C)nc2C	6612	1
1222813	actual	3	5.34748739690298	enhancer	molregno	1222813	NNC(=O)CC1NCCN(Cc2ccccc2)C1=O	7837	1
511814	predicted	3.11258201953293	5.34744674212406	enhancer	molregno	511814	Clc1cccc(c1)C(=O)N2CCN(CC(=O)Nc3ccc4c(CCc5nnc(Cc6ccccc6)n45)c3)CC2	3727	1
621445	predicted	3.19636647811237	5.34734931147333	enhancer	molregno	621445	Oc1c(F)cccc1\C=N\NC(=O)c2cccc(c2)C(F)(F)F	4329	1
411519	predicted	3.22378974534968	5.3470199567803	enhancer	molregno	411519	COC(=O)CC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	1356	1
1310940	predicted	3.09229245907356	5.34602231509619	enhancer	molregno	1310940	CCOC(=O)c1cn2c3ccc(OC)cc3sc2n1	8297	1
1493240	predicted	3.12886265631561	5.34534261589784	enhancer	molregno	1493240	CCC(N(C)C(=O)n1ccnc1)C(=O)OCCCC=C	9027	1
1920807	predicted	3.26782943196672	5.34429543109624	enhancer	molregno	1920807	COc1ccc(CN(CC2CCCO2)Cc3c[nH]cn3)c(OC)c1.OC(=O)CC(O)(CC(=O)O)C(=O)O	10630	1
1292298	predicted	3.3075817438648	5.34346596434411	enhancer	molregno	1292298	Cc1oc(nc1)c2ccccc2	5688	1
1857736	predicted	3.2257351965462	5.34330608208984	enhancer	molregno	1857736	CN1C2(CCN(Cc3ccc(F)cc3)C2)c4ccccc4S1(=O)=O	10110	1
324772	predicted	3	5.34179051830654	enhancer	molregno	324772	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)[N+](=O)[O-]	1282	1
2052049	predicted	3.12887917071485	5.3411647384226	enhancer	molregno	2052049	[O-][N+](=O)c1ccc(COc2nc3cc4cccnc4c(Cl)c3nc2c5ccccc5)cc1	11350	1
643138	predicted	3.2413094734352	5.34111452682538	enhancer	molregno	643138	CN1C2CCC1CC(C2)OC(=O)COc3ccccc3.OC(=O)\C=C/C(=O)O	2112	1
1914404	predicted	3	5.34024010119177	enhancer	molregno	1914404	Cl.Cl.O[C@@H]1C[C@@](CNCC2CCCC2)(COc3cccnc3)C[C@@H]1O	10341	1
1292301	predicted	3.01693375059274	5.33931940942057	enhancer	molregno	1292301	CCc1cccc(C)c1NC(=O)CCC2=NNC(=S)O2	8274	1
1737045	predicted	3.6506875	5.33931358888191	enhancer	molregno	1737045	Cc1cc(Br)cc(C)c1N\N=C\2/C(=O)c3c([NH3+])cc(cc3C=C2S(=O)(=O)O)S(=O)(=O)[O-]	9642	1
1737045	predicted	3.6506875	5.33931358888191	enhancer	molregno	1737045	Cc1cc(Br)cc(C)c1N\N=C\2/C(=O)c3c([NH3+])cc(cc3C=C2S(=O)(=O)O)S(=O)(=O)[O-]	9642	1
133447	predicted	3	5.33917402623253	enhancer	molregno	133447	CCCNc1ncnc2cc(nn12)c3ccccc3	1944	1
1866386	predicted	3	5.33891449830785	enhancer	molregno	1866386	Cn1cc(cn1)C(=O)N2CCCC(Cc3cccc4ncccc34)C2	10123	1
1526495	predicted	3.24095727231034	5.33855666479937	enhancer	molregno	1526495	CN(C)CCOc1ccc(cc1)c2nc(c3ccc4c(csc4c3)[S+](C)[O-])c([nH]2)c5ccncc5	9136	1
1741509	predicted	3.82275	5.33813463738618	enhancer	molregno	1741509	NNc1nc(N)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	67	1
1741513	predicted	3.82275	5.33813463738618	enhancer	molregno	1741513	NNc1nc(N)c2nnn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	67	1
1632448	predicted	3.10065268120085	5.33747156628401	enhancer	molregno	1632448	O[C@H]1C[C@@H](O[C@@H]1COP2(=O)OCC(F)(F)CO2)N3C=C(F)C(=O)NC3=O	612	1
21712	predicted	3.12035096348015	5.33710682481281	enhancer	molregno	21712	C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)O	506	1
22494	predicted	3.16395698840221	5.33710682481281	enhancer	molregno	22494	C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)O	506	1
1202844	predicted	3.10614805086087	5.33685065638998	enhancer	molregno	1202844	CC1CCC(C)N1\C(=N/O)\c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2	7721	1
295727	predicted	3.53011640390659	5.33682937795495	enhancer	molregno	295727	CN(C1CCC(O1)N=[N+]=[N-])C(=O)NC(=O)C	2156	1
743951	predicted	3.13163903998606	5.33611093368366	enhancer	molregno	743951	CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)Nc1cccc2ccccc12.OC=O	7334	1
1056365	predicted	3.71918662103674	5.33560696020356	enhancer	molregno	1056365	[I-].C[n+]1c2ccccc2cc3[nH]c4c(Cl)cccc4c13	284	1
1406256	predicted	3	5.33526265898708	enhancer	molregno	1406256	O=C(CN1CCNCC1)N2CCOCC2	8717	1
709691	predicted	3	5.33512820433456	enhancer	molregno	709691	O[C@H]1[C@@H]2NCCc3cc4OCOc4c(c5ccccc15)c23.OC(=O)C(F)(F)F	3281	1
468985	predicted	3.05290739610867	5.33263883056551	enhancer	molregno	468985	CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C(O)C(O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6cocc6	458	1
688686	predicted	3	5.33212923024416	enhancer	molregno	688686	OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCc3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O	4513	1
609460	predicted	3.02300066962833	5.33200226813589	enhancer	molregno	609460	COc1ccc2C[C@@H]3C4CCCC[C@]4(CCN3CC5CCC5)c2c1	242	1
1893628	predicted	3	5.33191329633323	enhancer	molregno	1893628	COc1cccc2C(=O)N(Cc3ccnc(C)c3)C=Nc12	6864	1
1478291	predicted	3	5.33132377015509	enhancer	molregno	1478291	COc1cc(CNc2ccc(cc2)C3=NNC(=O)CC3)cc(OC)c1OC	8931	1
1863853	predicted	3	5.3307404770098	enhancer	molregno	1863853	O=C(N1CC[C@@H]2NC(=O)CO[C@H]2CC1)c3ccc4CCCCc4c3	10311	1
1856578	predicted	3.20499202632723	5.33060532982749	enhancer	molregno	1856578	O=C(CC1CC1)N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2	10304	1
20059	predicted	3.29756482328161	5.32967002031498	enhancer	molregno	20059	C(N1CCCNCCNCCCNCC1)c2cccc(CN3CCCNCCNCCCNCC3)n2	187	1
20184	predicted	3.29756482328161	5.32967002031498	enhancer	molregno	20184	C(N1CCCNCCNCCCNCC1)c2cncc(CN3CCCNCCNCCCNCC3)c2	187	1
1323298	predicted	3	5.32924764225405	enhancer	molregno	1323298	O1[C@@H]2[C@H]1c3cccc4[C@@H]5O[C@@H]5c6cccc2c6c34	8146	1
1581901	predicted	3.0139920348297	5.32901223114513	enhancer	molregno	1581901	COc1ccc(cc1)C(=O)c2oc3c(cc(cc3c2)C(c4c[nH]c5ccccc45)c6c[nH]c7ccccc67)C(C)(C)C	9334	1
1486389	predicted	3	5.32791006025003	enhancer	drug	COMMUNESIN A	CN1[C@H]2Nc3ccccc3[C@@]45CCN([C@@H]4N6CC[C@]25c7c(cccc17)[C@H]6[C@H]8OC8(C)C)C(=O)C	8984	1
1797605	predicted	3	5.32735893438633	enhancer	molregno	1797605	CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)C	2434	1
1298651	predicted	3	5.32726227828003	enhancer	molregno	1298651	CC(=O)N(C(=O)C)n1nc2C(=O)c3ccccc3C(=O)c2n1	8336	1
1323895	predicted	3	5.32667378902455	enhancer	molregno	1323895	COc1ccc2CCC(CCC(=O)O)c3c(oc1c23)C(=O)O	8085	1
1789379	predicted	3.00460013392566	5.32655814028333	enhancer	molregno	1789379	Cc1ccc(C)c(c1)N2C(C(=O)NC3CCCCC3)c4c(CCC2=O)c5ccccc5n4C	4289	1
711148	predicted	3	5.32612494206737	enhancer	molregno	711148	CC(=CCOc1ccc(C2=NN(C(C2)c3ccc(C)cc3)C(=O)C)c(O)c1)C	3039	1
1918789	predicted	3.3537693272984	5.32450018792601	enhancer	molregno	1918789	CN(C)CCN1CCO[C@H]2CN(C[C@@H]12)C(=O)N(C)C.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10490	1
1882386	predicted	3.12484941235771	5.32423990633573	enhancer	molregno	1882386	CC(C)C(Sc1nnc(NC2CC2)s1)C(=O)NCc3cccnc3	10324	1
1548607	predicted	3.28162793319955	5.32343697114152	enhancer	molregno	1548607	CN1C(=O)N2[C@@H]3CN(N2C1=O)C4=C(C)[C@@H]5CC[C@]34N6N5C(=O)N(C)C6=O	8217	1
1056362	predicted	3.77098956577175	5.32318365621637	enhancer	molregno	1056362	[I-].C[n+]1c2ccccc2cc3[nH]c4cccc(Cl)c4c13	284	1
1872989	predicted	3	5.32311189914912	enhancer	molregno	1872989	CC(N(C)Cc1ccccc1C(F)(F)F)C(=O)N	10610	1
354328	predicted	3.19684797677964	5.322882922354	enhancer	molregno	354328	NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N2	5	1
354780	predicted	3.19684797677964	5.322882922354	enhancer	molregno	354780	NC(=N)NCCC[C@@H]1NC(=O)[C@H]2CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N2	5	1
354805	predicted	3.19684797677964	5.322882922354	enhancer	molregno	354805	NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2C\C=C/C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N2	5	1
354779	predicted	3.19684797677964	5.322882922354	enhancer	molregno	354779	NC(=N)NCCC[C@@H]1NC(=O)[C@H]2C\C=C/C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)C(=O)N2	5	1
1840059	predicted	3.19684797677964	5.322882922354	enhancer	molregno	1840059	NC(=O)C[C@@H]1NC(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O)C(=O)N	650	1
1840060	predicted	3.19684797677964	5.322882922354	enhancer	molregno	1840060	NC(=O)C[C@@H]1NC(=O)CSCC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O)C(=O)N	650	1
1840056	predicted	3.19684797677964	5.322882922354	enhancer	molregno	1840056	NC(=O)C[C@@H]1NC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O)C(=O)N	650	1
172418	predicted	3.20371160036374	5.322882922354	enhancer	molregno	172418	C[C@@H]1NC(=O)[C@@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O	650	1
140492	predicted	3.19684797677964	5.322882922354	enhancer	molregno	140492	NC(=N)NCC1OC(OC2OC(CNC(=N)N)C(O)C(O)C2O)C(O)C(O)C1O	992	1
1327273	predicted	3.13451108132389	5.32287731574882	enhancer	molregno	1327273	COC(=O)C1OC(Oc2cc(O)c3C(=O)C=C(Oc3c2)c4ccc(O)cc4)C(O)C(O)C1O	7612	1
1116488	predicted	3.1327535192625	5.32144666171511	enhancer	molregno	1116488	CN(C)CCCN1C(=O)N=C(SCC(=O)Nc2ccc3OCCOc3c2)C4=C1CCC4	6542	1
1605586	predicted	3	5.32140791306338	enhancer	molregno	1605586	CCOP(=O)(CCCn1cc(CN2C(=O)N(C)c3ncn(C)c3C2=O)nn1)OCC	8272	1
1605587	predicted	3	5.32140791306338	enhancer	molregno	1605587	CCOP(=O)(CCCn1cc(Cn2cnc3N(C)C(=O)N(C)C(=O)c23)nn1)OCC	8272	1
1351295	predicted	3.12897319452524	5.32130641679117	enhancer	molregno	1351295	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NCCO)ncn2)c1F	8580	1
210942	predicted	3	5.32011861670926	enhancer	molregno	210942	N[C@@H]1C[C@H](N)[C@@H](O)[C@H](OCC(O)CNCCCCNCC(O)CO[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O)[C@H]1O	349	1
507406	predicted	3.07728066839642	5.31998629183906	enhancer	molregno	507406	COC(=O)CSc1oc(CSc2nc3nc(C)cc(C)n3n2)nn1	3339	1
1567257	predicted	3	5.31990177315174	enhancer	molregno	1567257	Clc1ccc2N(C(C(=O)NC3CCCCC3)c4ccc(Cl)c(Cl)c4)C(=O)Nc2c1	9243	1
622712	predicted	3.0233200580495	5.31986888264256	enhancer	molregno	622712	OC(CCCCOc1nonc1c2ccccc2)(P(=O)(O)O)P(=O)(O)O	4328	1
1870797	predicted	3.2413094734352	5.3192957956144	enhancer	molregno	1870797	CCc1ccsc1C(=O)NC(Cc2ccccc2)C(=O)N	10275	1
1415327	predicted	3.02949127674555	5.31927537129947	enhancer	molregno	1415327	CS(=O)CC(O)(C1CC1)c2ccc(F)cc2	8723	1
410829	predicted	3	5.3192244453583	enhancer	molregno	410829	Fc1ccc2CCc3ccc(F)cc3N(CCCN4CCCCC4)c2c1	3103	1
394106	predicted	3.10969919998839	5.31910326792152	enhancer	molregno	394106	CC(C)(O)c1[nH]c2cc(c(cc2c1C=C)[N+](=O)[O-])C(F)(F)F	2988	1
1410635	predicted	3.26503603577057	5.31723904941118	enhancer	molregno	1410635	O.CN[C@@H]1CCc2[nH]c3ccc(cc3c2C1)C(=O)N.OC(=O)CCC(=O)O	8693	1
567831	predicted	3.20812318837821	5.31709616188224	enhancer	molregno	567831	[Br-].[Br-].Cc1ccc[n+](CCCCCCC[n+]2cccc(C)c2)c1	1401	1
1294315	predicted	3.20417394089117	5.31675475610847	enhancer	molregno	1294315	CN1C(=O)c2sc3cc4c5c6ccccc6N(C)C(=O)c5sc4cc3c2c7ccccc17	8079	1
761233	predicted	3.19684797677964	5.31655047440471	enhancer	molregno	761233	NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O	5	1
1726239	predicted	3.37623941040242	5.31651941857319	enhancer	molregno	1726239	[O-][N+](=O)C1C2CSCN2[C@]3(C1c4cccc(c4)[N+](=O)[O-])C(=O)Nc5ccccc35	9572	1
1915059	predicted	3.01143937264017	5.3164739122975	enhancer	molregno	1915059	CN(C)CCN1C[C@@H]2CN(C[C@@H]2C1=O)C(=O)C3CCOC3.OC(=O)C(F)(F)F	10304	1
232357	predicted	3	5.31513680327091	enhancer	molregno	232357	OC(COc1[nH]cnc2ncnc12)CN3CCN(CC3)C(c4ccccc4)c5ccccc5	1093	1
1891473	predicted	3.08899187268755	5.31442569551671	enhancer	molregno	1891473	CC(C)n1ccnc1C2CCCN(Cc3ccc(F)c(F)c3)C2	4357	1
1916355	predicted	3.90551654231001	5.31379331859132	enhancer	molregno	1916355	CN(C)c1nccc(n1)N2CCO[C@H]3CN(Cc4nccn4C)C[C@@H]23.OC(=O)C(F)(F)F	10178	1
85623	predicted	3	5.31264578228358	enhancer	molregno	85623	Fc1ccc2NC(=O)C(c3ccccc3)(c4ccccc4)c2c1	906	1
360503	predicted	3.19684797677964	5.31262434497311	enhancer	molregno	360503	N[C@@H]1CSSC[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)N)NC1=O)C(=O)O	5	1
1316050	predicted	3.10982210039056	5.31238363152695	enhancer	molregno	1316050	ClC(Cl)\S(=N/S(=O)(=O)c1ccccc1)\Nc2ccccc2	8183	1
1316050	predicted	3.10982210039056	5.31238363152695	enhancer	molregno	1316050	ClC(Cl)\S(=N/S(=O)(=O)c1ccccc1)\Nc2ccccc2	8183	1
503531	predicted	3	5.31166172734659	enhancer	molregno	503531	C=C1CC[C@@H]2[C@H](OC(=O)C2=C)[C@@H]3[C@H]1CC[C@]34CO4	3347	1
503533	predicted	3	5.31166172734659	enhancer	drug	DEHYDROCOSTUS LACTONE,10ALPHA(14)EPOXIDE	C=C1CC[C@@H]2[C@H]1[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]24CO4	3347	1
503532	predicted	3	5.31166172734659	enhancer	drug	DEHYDROCOSTUS LACTONE,10BETA(14)EPOXIDE	C=C1CC[C@@H]2[C@H]1[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]24CO4	3347	1
1868041	predicted	3	5.31141172580419	enhancer	molregno	1868041	O=C(NS(=O)(=O)Cc1ccc(cc1)C#N)c2ccc3COCc3c2	10460	1
1286008	predicted	3.25699539080959	5.31130097008506	enhancer	molregno	1286008	C1CSCCCSCCCSCCCSCCCSC1	1275	1
1880200	predicted	3	5.31087983253977	enhancer	molregno	1880200	NC(=O)CN1CCC(CC1)NC(=O)N2CCCC2c3ccncc3	10576	1
1745624	predicted	3.16903272078202	5.30995337805639	enhancer	molregno	1745624	COC(=O)\C=C\CNC(=O)c1ccc(s1)C2CCCO2	9747	1
1864652	predicted	3	5.30990118368871	enhancer	molregno	1864652	CN1C(=O)NC(=CC1=O)C(=O)NC(Cc2ccsc2)c3cccnc3	10415	1
1143041	predicted	3	5.30917156052109	enhancer	molregno	1143041	NCc1ccc(cc1)c2c[nH]cn2	3372	1
218941	predicted	3.06448534405098	5.30816644585791	enhancer	molregno	218941	CCN1C(=O)N(Cc2ccccc2)S(=O)(=O)c3nn(C)cc13	1074	1
57994	predicted	3.11258201953293	5.30792269541756	enhancer	molregno	57994	CC1CCN(CC1)c2ccc(cc2C(=O)c3ccc(Cl)cc3)[N+](=O)[O-]	432	1
1752104	predicted	3.25819839883496	5.30766532907192	enhancer	molregno	1752104	Cl.CCc1n[nH]c2nc3ccccc3c(NCCCN(C)C)c12	9766	1
891659	actual	3	5.30756086282294	enhancer	molregno	891659	CCCC(=O)Nc1cc2CCCN3C(=O)C(C)c(c1)c23	6683	1
1230164	predicted	3	5.30756086282294	enhancer	molregno	1230164	Cc1cc(N)ccc1NC(=O)CN2CCOCC2	6815	1
830802	actual	3	5.30756086282294	enhancer	molregno	830802	CC(C)CC(C)NCc1ccc(cc1)C(F)(F)F	6500	1
645695	predicted	3.09376531584793	5.3075352076025	enhancer	molregno	645695	CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCN)C(=N)N)C(=O)O)[C@H](O)[C@H](O)CO	247	1
645635	predicted	3.09376531584793	5.3075352076025	enhancer	molregno	645635	CC(=O)N[C@@H]1[C@@H](NC(=N)NCCCN)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O	247	1
139535	predicted	3.09376531584793	5.3075352076025	enhancer	molregno	139535	CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(N)CP(=O)(O)O	104	1
213424	predicted	3	5.3075352076025	enhancer	molregno	213424	N[C@@H](CCC(=O)N[C@@H](CSC(=O)NO)C(=O)NCC(=O)O)C(=O)O	1356	1
1896024	predicted	3	5.30753325403369	enhancer	molregno	1896024	Nc1nc2CCCCc2c(NCc3nc(n[nH]3)c4ccncc4)n1	10444	1
1899637	predicted	3.33011407663296	5.30604675239502	enhancer	molregno	1899637	CC(=O)NCCc1cn(cn1)c2cc(F)ccc2C	10445	1
606583	predicted	3.05752456540617	5.30579245807291	enhancer	molregno	606583	CC(CNc1nc(N)nc2c1ncn2C3O[C@H](CO)[C@@H](O)[C@H]3O)c4ccccc4	67	1
606607	predicted	3.05752456540617	5.30579245807291	enhancer	molregno	606607	Cc1ccc(CCNc2nc(N)nc3c2ncn3C4O[C@H](CO)[C@@H](O)[C@H]4O)cc1	67	1
1298213	predicted	3.36910533601034	5.30488784643071	enhancer	molregno	1298213	Cc1cc(c2no[n+]([O-])c2c3cc(C)sc3S(=O)(=O)C)c(s1)S(=O)(=O)C	8393	1
1315554	predicted	3.14142977848451	5.30487980891397	enhancer	molregno	1315554	COC(=O)C(=C1c2ccccc2Oc3ccccc13)C#N	8315	1
561430	predicted	3	5.30438171755464	enhancer	molregno	561430	COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)NCCc3ccc(O)cc3	3803	1
554353	predicted	3	5.30438171755464	enhancer	molregno	554353	COc1ccc2cc(ccc2c1)[C@H](C)C(=O)NCCc3ccc(O)cc3	3803	1
480143	predicted	3	5.30373201782386	enhancer	molregno	480143	Cc1c(nnn1Nc2ccccc2)C(=O)N\N=C\c3ccncc3	3787	1
1346475	predicted	4.15512815077426	5.3035564472768	enhancer	molregno	1346475	[I-].CCCCCCCCCCn1cc(C[N+](C)(C)C)c2ccccc12	8530	1
1328150	predicted	3	5.30172998099713	enhancer	molregno	1328150	OC(=O)CC(CCc1ccccc1)NC(=O)c2occc2	8466	1
610487	predicted	3.31358800696904	5.30169893319427	enhancer	molregno	610487	OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)OCc4ccc(cc4)[N+](=O)[O-]	4277	1
1950076	predicted	3.01715905896025	5.30156168882845	enhancer	molregno	1950076	CCCCCCCC(=O)O[C@@H]1[C@H](OC[C@@H](O)CO)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC	381	1
329231	predicted	3.3495	5.30124930179736	enhancer	molregno	329231	COc1ccc(cc1)c2cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c2	2545	1
512836	predicted	3.05820893717971	5.30051646371577	enhancer	molregno	512836	CCOC(=O)CSC(=S)c1ccc(C)cc1	3637	1
677111	predicted	3.09378332404849	5.30041087329441	enhancer	molregno	677111	Cl.CCN(CC)C(=O)[C@H]1Cc2c(CN1)sc3ccccc23	2053	1
1526488	predicted	3.02466723333414	5.29909364478881	enhancer	molregno	1526488	CCC(O)c1csc2cc(ccc12)c3nc([nH]c3c4ccncc4)c5ccc(OCCN(C)C)cc5	9137	1
1314458	predicted	3	5.29891615586399	enhancer	molregno	1314458	COCCN(C1CCC2(SCCS2)c3[nH]c4ccccc4c13)C(=O)c5ccccc5	8302	1
2049988	predicted	3	5.29836210413176	enhancer	molregno	2049988	CN(C)C(=O)c1ccc(cc1)c2cnc3cnc(cn23)c4ccc(nc4)N5CCN(C)CC5	11344	1
1200709	predicted	3.02845488772663	5.29818331349506	enhancer	molregno	1200709	CC(C)(C)c1ccc(CNCc2coc(n2)c3ccccc3Br)cc1	7727	1
561543	predicted	4.09791808333535	5.29805412380954	enhancer	molregno	561543	[O-][n+]1nc2c(I)cnn2c3cc(\C=C\c4ccccc4)ccc13	813	1
675838	predicted	3.1779837453751	5.29686461829642	enhancer	drug	ETHOHEPTAZINE CITRATE	CCOC(=O)C1(CCCN(C)CC1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O	1417	1
1751488	predicted	3.00569097754533	5.29638888391063	enhancer	molregno	1751488	O[N+](=O)[O-].Clc1ccc(C(Cc2ccccc2)Cn3ccnc3)c(Cl)c1	9786	1
1751480	predicted	3.00569097754533	5.29638888391063	enhancer	molregno	1751480	O[N+](=O)[O-].Clc1ccc(cc1)C(Cc2ccccc2Cl)Cn3ccnc3	9786	1
1751475	predicted	3.00609747594142	5.29638888391063	enhancer	molregno	1751475	O[N+](=O)[O-].Clc1ccc(CC(Cn2ccnc2)c3ccccc3Cl)cc1	9786	1
1751474	predicted	3.00569097754533	5.29638888391063	enhancer	molregno	1751474	O[N+](=O)[O-].Clc1ccccc1CC(Cn2ccnc2)c3ccccc3Cl	9786	1
194292	predicted	3.13771922642129	5.2956336878304	enhancer	molregno	194292	CC(C)n1c2ccccc2c3c(F)c(N)c(F)cc13	2137	1
1674161	predicted	3.12898143771475	5.29554983765985	enhancer	molregno	1674161	CN(C)CC#Cc1cccc(c1)c2nc(cc3CN([C@@H](CCO)c23)S(=O)C(C)(C)C)C(=O)NCCCN4CCOCC4	9526	1
1920341	predicted	3.15278491229497	5.29524817651388	enhancer	molregno	1920341	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.C(C1CC1)N2CCC3(CC2)CCN(CC3)c4ncccn4	10405	1
1286291	predicted	3.62921120689655	5.29492818054006	enhancer	molregno	1286291	CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC	3786	1
1305650	predicted	3	5.29464857748107	enhancer	molregno	1305650	CC(Br)CN(CC(C)Br)c1ccc2c(Cc3ccccc23)c1	5267	1
512791	predicted	3.34360602492206	5.29451048694628	enhancer	drug	CHLORANTENE E	C\C\1=C/CCC(=C)CC(=O)c2c(C)coc2C1=O	3749	1
101893	predicted	3.30273224694217	5.2943229827498	enhancer	molregno	101893	COc1cc(OC)c(c(OC)c1)c2ccnc(N)n2	176	1
1549147	predicted	3	5.29367285789806	enhancer	molregno	1549147	C[C@H]1C(=O)CC[C@]2(C)CC[C@@H](C[C@]12O)C(C)(C)O	8215	1
233817	predicted	3.03109341073268	5.29290869767842	enhancer	molregno	233817	CN1C(=O)c2ccccc2C3=C1c4cc(OCc5ccccc5)c(OCc6ccccc6)cc4C3=O	2263	1
1569124	predicted	3	5.29266568791898	enhancer	molregno	1569124	OC[C@H]1O[C@H](Nc2ncc(s2)C(=O)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]1O	7533	1
1569129	predicted	3	5.29266568791898	enhancer	molregno	1569129	OC[C@H]1O[C@H](Nc2ncc(s2)C(=O)c3ccsc3)[C@@H](O)[C@@H](O)[C@@H]1O	7533	1
1569130	predicted	3	5.29266568791898	enhancer	molregno	1569130	OC[C@H]1O[C@H](Nc2ncc(s2)C(=O)c3cccs3)[C@@H](O)[C@@H](O)[C@@H]1O	7533	1
1296668	predicted	3.14634047828713	5.29121889323891	enhancer	molregno	1296668	COC1=Nc2ncc(nc2C(=O)N1)[C@@H](OC(=O)C)[C@@H](COC(=O)C)OC(=O)C	8192	1
1365415	predicted	3.05305584342607	5.29102469865451	enhancer	molregno	1365415	[N-]=[N+]=NCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@@H]2CS[C@H](COC(=O)CCCCCCCCCCCN=[N+]=[N-])O2	8641	1
1174702	predicted	3.02300066962833	5.29094940046925	enhancer	molregno	1174702	CN(C)C(=O)c1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4)c1	7614	1
1918988	predicted	3.13731812349072	5.29083968364849	enhancer	molregno	1918988	Cc1ccc(CN2CCC3(CCN(Cc4cocc4)CC3)CC2)cc1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10155	1
1881363	predicted	3.11690758504617	5.28969049985568	enhancer	molregno	1881363	CC(O)CN1CCC(CN(C)C(=O)NC2CC2)CC1	10170	1
1613388	predicted	3.01143937264017	5.28957793894382	enhancer	molregno	1613388	CN(CC1CC2c3ccccc3C1c4ccccc24)C5CCCCC5	391	1
77186	predicted	3.01143937264017	5.28957793894382	enhancer	molregno	77186	CC(C)(C)C12CCN(CCc3ccccc3)C(Cc4ccccc14)C2	1448	1
1903879	predicted	3	5.28922115151644	enhancer	molregno	1903879	Cc1nnc2ccc(nn12)N3CCN(CCc4ccccn4)CC3	10485	1
1903862	predicted	3	5.28922115151644	enhancer	molregno	1903862	CC1CN(CCc2ccccn2)CCN1c3ccc4nncn4n3	10485	1
1289188	predicted	3.15800580367635	5.28907921521458	enhancer	molregno	1289188	CC1(C)CC(=O)C(Cc2ccccc2)(Cc3ccccc3)C(=O)C1	8441	1
1889139	predicted	3.4202829612694	5.28888406383556	enhancer	molregno	1889139	Cc1onc(C)c1CN2[C@@H]3CC[C@@H](CN(Cc4ccc(Cl)cc4)C3)C2=O	10410	1
1963576	predicted	3.31238004405356	5.28868796268978	enhancer	molregno	1963576	CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)[C@@H](C)c4ccccc4)CCC[C@]23C)c1	10827	1
1963579	predicted	3.18753063169585	5.28868796268978	enhancer	molregno	1963579	COc1cccc(c1)C(=O)NC[C@]2(C)CCC[C@@]3(C)[C@H]2CCc4cc(ccc34)C(C)C	8662	1
1963578	predicted	3.18753063169585	5.28868796268978	enhancer	molregno	1963578	COc1ccc(cc1)C(=O)NC[C@]2(C)CCC[C@@]3(C)[C@H]2CCc4cc(ccc34)C(C)C	8662	1
215153	predicted	3.00228787452803	5.28862185773691	enhancer	molregno	215153	CCCOC1(C(OC2(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)OC1([C@H](O)[C@H]2O)C(=O)O)C(=O)O)C(=O)O	70	1
278927	predicted	3.38490394807588	5.28830643380073	enhancer	molregno	278927	[I-].C[n+]1ccc(NC(=O)Nc2cccc3ccccc23)cc1	1884	1
487757	predicted	3.12034310950258	5.28827167704831	enhancer	molregno	487757	CC(C)COc1c(O)c(c(O)cc1c2ccccc2)c3ccccc3	3352	1
90571	predicted	3.16489029478659	5.28820850808903	enhancer	molregno	90571	ClC(Cl)(Cl)c1nc(NCCCN2CCCC2)nc(n1)C(Cl)(Cl)Cl	1686	1
1891483	predicted	3.00285984316004	5.28756776753942	enhancer	molregno	1891483	CCN(Cc1cccc(c1)C(=O)Nc2c(C)cnn2C)[C@H]3COC[C@@H]3O	10374	1
1408671	predicted	3.07128556662677	5.2866177392742	enhancer	molregno	1408671	COc1ccc(cc1)C2=Nc3ccccc3NC(=O)C2N(C(=O)c4cc5ccccc5[nH]4)c6ccccc6	8689	1
1844665	predicted	3.10875210051617	5.28584081122362	enhancer	molregno	1844665	OCCNC(=O)CCc1c(CN2C(=O)N(C3CC3)c4ccncc24)nc5cc(Cl)ccn15	10077	1
1616174	predicted	3.15072787541916	5.28543811644224	enhancer	molregno	1616174	NCC[C@H](O)C(=O)N[C@H]1C[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(CO)nn2	9473	1
1882233	predicted	3	5.28495620135794	enhancer	molregno	1882233	COCCN1CCC(CC1)NCc2c(C)nn(C)c2N(C)C	10286	1
1172174	predicted	3	5.28488120060056	enhancer	molregno	1172174	COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)N(C)C)c3F)cc12	7607	1
1068135	predicted	3	5.28470017601122	enhancer	molregno	1068135	CC1=C(C(C(=C(C)N1)C(=O)NNC(=S)N)c2ccc(cc2)[N+](=O)[O-])C(=O)NNC(=S)N	7153	1
708335	predicted	3.43416491018514	5.28455468077348	enhancer	molregno	708335	Cl.CC(=N)NCc1ccc2OCOc2c1	4595	1
1485900	predicted	3.07335441235912	5.28245757949735	enhancer	molregno	1485900	Oc1c(Cl)cc(Nc2ncc(cc2Cl)C(F)(F)F)cc1Cl	8955	1
1333796	predicted	3.04360602492206	5.28188299674981	enhancer	molregno	1333796	Cc1cc(CN)ccc1n2c(CCC(=O)O)ccc2c3ccc(cc3)n4ccnc4	5934	1
1882619	predicted	3	5.28185182688768	enhancer	molregno	1882619	CC(C)N(C)CCNC(=O)N(C)CC1CCOCC1	10363	1
1884919	predicted	3	5.28185182688768	enhancer	molregno	1884919	CCCN1CCC(C1)N(Cc2oc(C)cn2)C(=O)C	10677	1
1867258	predicted	3	5.28185182688768	enhancer	molregno	1867258	CC(C)(C)NCC(=O)N1CCCC(C1)n2ccnc2	10312	1
1357224	predicted	3.01683732173718	5.28178758069805	enhancer	molregno	1357224	CCc1ccc(cc1)C2C(=C(C)NC(=C2C(=O)OC)C)C(=O)OC	4124	1
175386	predicted	3.16241530263333	5.28165083562864	enhancer	molregno	175386	NCCCCCc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	2184	1
164774	predicted	3.71625	5.28161406297915	enhancer	molregno	164774	CC(C)CC1(CC(C)C)CCC2(CCN(CCCN(C)C)C2)CC1	1052	1
164640	predicted	3.14064797377189	5.28161406297915	enhancer	molregno	164640	CCCC1(CCC)CCC2(CCN(CCCN3CCCC3)C2)CC1	1052	1
395434	predicted	3.00575016740708	5.2814342581035	enhancer	molregno	395434	NC1=NC=NC2C1N=CN2[C@H]3CO[C@@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H]3O	364	1
1291101	predicted	3.00618423483553	5.28140885227883	enhancer	molregno	1291101	CC(=O)Oc1ccc(cc1)C2COc3cc(OC(=O)C)c(OC(=O)C)cc3C2	3457	1
519490	predicted	3.3740481273889	5.28105919607018	enhancer	molregno	519490	O[C@@H]1CO[C@H]([C@H](O)[C@@H]1O)n2c(Br)nc3cc(Cl)c(Cl)cc23	2441	1
2763	predicted	3.02300066962833	5.2808907826224	enhancer	molregno	2763	COC(=O)C(C)(C)CCCOc1ccccc1OCCCC(C)(C)C(=O)OC	1649	1
1173511	predicted	3.53855058066252	5.28037839285101	enhancer	molregno	1173511	CCN(CC)C(=O)COC(=O)[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c(O)c2O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O	7612	1
703914	predicted	3.71575	5.27962721575992	enhancer	molregno	703914	CN[C@H]1CCc2cc(OC)c(OP(=O)(O)O)c(OC)c2C3=CC=C(SC)C(=O)C=C13	4544	1
377265	predicted	3	5.27962259805811	enhancer	molregno	377265	CC(C)(C)OC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)NC(C(=O)C(=O)N)C(C)(C)C)C2(C)C)C(C)(C)C	507	1
1304745	predicted	3.29119245298879	5.27960050916632	enhancer	molregno	1304745	[Cl-].CCCCOc1ccc(\C=C\C2=[N+](CCO)CCO2)cc1	8175	1
21489	predicted	3.12035096348015	5.27938260516437	enhancer	molregno	21489	C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)O	506	1
22449	predicted	3.12035096348015	5.27938260516437	enhancer	molregno	22449	C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)O	506	1
1885717	predicted	3	5.27931919361904	enhancer	molregno	1885717	COc1ccc(NC(=O)CNc2ccc(Br)cc2F)cc1	10247	1
2045233	predicted	3.16816026640342	5.27873591715035	enhancer	molregno	2045233	Cc1nc(N[C@@H]2CCCc3ccccc23)cc(n1)c4ccc5cc[nH]c5c4	11337	1
2045237	predicted	3.16816026640342	5.27873591715035	enhancer	molregno	2045237	Cc1nc(N[C@@H]2CCCc3ccccc23)cc(n1)c4ccc5[nH]ccc5c4	11337	1
462491	predicted	3.05690977545327	5.27869597128396	enhancer	drug	LOPHODIENONE	C[C@H]1CC[C@@H]2O[C@@]2(C)CC[C@H](CC(=O)\C(=C/C=C/1)\C)C(=C)C	3714	1
1420322	predicted	3	5.278387083556	enhancer	molregno	1420322	COc1ccc(cc1)C2=NN(C(C2)c3ccccc3F)C(=O)c4ccc5OCCOc5c4	3039	1
1420319	predicted	3	5.278387083556	enhancer	molregno	1420319	COc1ccc(cc1)C2=NN(C(C2)c3cccc(F)c3)C(=O)c4ccc5OCCOc5c4	3039	1
1420316	predicted	3.08227439999129	5.278387083556	enhancer	molregno	1420316	COc1ccc(cc1)C2=NN(C(C2)c3ccc(F)cc3)C(=O)c4ccc5OCCOc5c4	3039	1
54004	predicted	3.48257062450817	5.2776430042235	enhancer	molregno	54004	COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCC(=O)N1	1246	1
1872055	predicted	3.17205340373697	5.27681416288762	enhancer	molregno	1872055	Cc1cc(C)n(CC2CCN(CC(O)CN3CCOCC3)CC2)n1	10496	1
1590623	predicted	3.21495532420874	5.27575805769687	enhancer	molregno	1590623	[Na].CC(=O)C1C(=O)N(C(=O)C1=O)c2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]	8176	1
373500	predicted	3.01150033481416	5.27564346866661	enhancer	molregno	373500	CCCCCCCCCC1(NC(=O)N(Cc2ccccc2)C1=O)c3ccccc3	1603	1
1751491	predicted	3.03202173092933	5.27555586803932	enhancer	molregno	1751491	O[N+](=O)[O-].Clc1ccc(CCC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1	9787	1
1751494	predicted	3.03430899742428	5.27555586803932	enhancer	molregno	1751494	O[N+](=O)[O-].Clc1ccc(C(CCc2ccccc2Cl)Cn3ccnc3)c(Cl)c1	9787	1
1967865	predicted	3.11258201953293	5.27529221393942	enhancer	molregno	1967865	[O-][N+](=O)c1ccc(COC(=O)CC(=O)NOCC=C)cc1	10863	1
595284	predicted	3.0299206952751	5.27510234021224	enhancer	molregno	595284	COc1ccc(Cl)cc1Nc2nc(ccc2C(=O)N\N=C\c3ccc(cc3)N(C)C)C(F)(F)F	4170	1
1342961	predicted	3.00841866086859	5.27432170067504	enhancer	molregno	1342961	OC(=O)[C@H](CSSc1ccccc1Br)NC(=O)C(=O)O	8509	1
1491907	predicted	3.0803138232367	5.27404874900497	enhancer	molregno	1491907	Cc1ccc2cccc(OCc3nc4ccccc4nc3COc5cccc6ccc(C)nc56)c2n1	8993	1
1673340	predicted	3	5.27395115756564	enhancer	molregno	1673340	OC(=O)CCCC(=O)N1CCc2ccccc2C1CN3C(=O)c4ccccc4C3=O	9570	1
1573621	predicted	3.17425010286828	5.273821975757	enhancer	molregno	1573621	Fc1ccc([C@@H]2CN3CCN(C[C@H]3CO2)C(=O)C4CCc5cc(ncc45)n6cnnn6)c(F)c1C#N	9276	1
1205847	predicted	3.15529519456789	5.27259130295723	enhancer	molregno	1205847	CCOc1ccc(OCCC(=O)N(CC)CC(=O)NCc2cccs2)cc1	7882	1
1546689	predicted	3.15551410610705	5.27249921598959	enhancer	molregno	1546689	COC(=O)C1CC=CCOc2ccc(C[C@H](NC(=O)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)cc2	3785	1
977887	predicted	3.01337666810899	5.27231788042318	enhancer	molregno	977887	Cc1nc2ncnn2c(C)c1CCC(=O)N3CCN(CC3)c4cccc(Cl)c4	5039	1
1529866	predicted	3.29979865798443	5.27195223847182	enhancer	molregno	1529866	C[C@H]1CN2C(=S)Nc3ccc(OCCOCCOCCOCCOCCOCCOC(=O)CCC4=CN([C@@H]5O[C@H](CO)C=C5)C(=O)NC4=O)c(CN1CC=C(C)C)c23	9149	1
1298728	predicted	3	5.27190446301118	enhancer	molregno	1298728	CC(=O)OC[C@@H]1[C@H]2CC[C@]3(C)[C@H](CC[C@H]3[C@@H]2CC[C@H]1C4(C)SCCS4)OC(=O)C	3713	1
257860	predicted	3.01143937264017	5.27143519438259	enhancer	molregno	257860	CNC(=O)[C@H](Cc1ccccc1)NCc2ccc(OCc3ccccc3)cc2	761	1
257549	predicted	3.01143937264017	5.27143519438259	enhancer	molregno	257549	CNC(=O)[C@@H](Cc1ccccc1)NCc2ccc(OCc3ccccc3)cc2	761	1
1833673	predicted	3.15848255848082	5.27108446238293	enhancer	molregno	1833673	OC[C@H]1C[C@@H](Nc2nc(NC3CCOCC3)ncc2c4nc5ccccc5s4)[C@H](O)[C@@H]1O	8483	1
1677410	predicted	3.15278491229497	5.27074073022045	enhancer	molregno	1677410	CCN(CC)CCOC(=O)c1cccnc1.OC(=O)CC(O)(CC(=O)O)C(=O)O	7772	1
289934	predicted	3	5.27065241239194	enhancer	molregno	289934	CC(C)C1=CC2CC3(C=O)[C@@H]4CC[C@@H](C)[C@H]4CC2(C5=NOC6C5CCN6Cc7ccccc7)[C@]13C(=O)O	436	1
479574	predicted	3.19684797677964	5.26998683652572	enhancer	molregno	479574	CCOC(=O)OC(C)OC(=O)C1=C[C@H](NC(=N)N)[C@@H](NC(=O)C)[C@@H](O1)[C@H](OC)[C@H](O)CO	247	1
108486	predicted	3.05940463885564	5.26998683652572	enhancer	molregno	108486	C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)C)C(=O)N	733	1
160823	predicted	3.19684797677964	5.26998683652572	enhancer	molregno	160823	CC(=O)NC(C(=O)NCCCCCCN=C(N)N)C(=O)NCCCCNCCCN	1000	1
1536400	predicted	3	5.2695956963427	enhancer	molregno	1536400	CC(C)CNC(=O)C1(C)CCCCCN1C(=O)c2ccc(nc2C)C(F)(F)F	9173	1
277474	predicted	3.17577431137049	5.2692547242752	enhancer	molregno	277474	CCOC(=O)CC(=O)c1c(O)cc(OCc2ccccc2)cc1OCc3ccccc3	1206	1
1317954	predicted	3	5.26921679566692	enhancer	molregno	1317954	CN1C(=O)N(C)c2ncn(CCCCn3ccnc3[N+](=O)[O-])c2C1=O	362	1
1100616	actual	3	5.26884531229258	enhancer	molregno	1100616	COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(C2)C3CCCCCC3)cc1	7229	1
886427	actual	3	5.26884531229258	enhancer	molregno	886427	CN1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H]4ON=C([C@@H]34)c5ccc(Cl)cc5)[C@@H]2C1=O	4791	1
798120	actual	3	5.26884531229258	enhancer	molregno	798120	[O-][N+](=O)c1ccccc1C(=O)OCC(=O)Nc2cccnc2Cl	6030	1
1322347	predicted	3.17310978429427	5.26813335936199	enhancer	molregno	1322347	OCCNCNc1nc(NCNCCO)nc(n1)N(CNCCO)CNCCO	8110	1
212240	predicted	3	5.26780413727856	enhancer	molregno	212240	CC(CC1OC(C)C(=O)C=C1)C=O	962	1
1470287	predicted	3.38519325402815	5.2672972331771	enhancer	molregno	1470287	CN1C(=O)C(C(=O)N(C)C1=O)C2=NC(=O)NC(C2)C3=COc4ccccc4C3=O	8899	1
1675836	predicted	3	5.26708788489685	enhancer	molregno	1675836	FC(F)(F)c1ccc(NC(=O)N2[C@@H]3CNC[C@H]2[C@H]3c4ccc(cc4)c5ccncc5)cc1	9567	1
442855	predicted	3.05149429630902	5.26691406947611	enhancer	molregno	442855	C[C@@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]23[C@@H](O)O[C@H](C[C@@H]2[C@@]1(C)CC[C@@H](CCOC(=O)C)COC(=O)C)C[C@]34CO4	3713	1
24605	predicted	3.20925436137042	5.26640815413384	enhancer	molregno	24605	CC1=NCCN1CCNC2c3ccccc3Oc4ccccc24	1086	1
1073246	predicted	3.05805567165269	5.26607392676629	enhancer	molregno	1073246	OCC1=C(C(=O)c2ccccc2O1)c3ccccc3	7176	1
1869360	predicted	3.02457351405144	5.26597286868829	enhancer	molregno	1869360	CN(CC(=O)N1CCCC1)C(=O)c2ccccc2F	5372	1
475569	predicted	3.10968909837226	5.26587796583697	enhancer	molregno	475569	Cc1ccc(NC(=O)c2cccc(F)c2)cc1C(=O)Nc3cccnc3	3672	1
1290632	predicted	3.032611434311	5.26586070647539	enhancer	molregno	1290632	COc1ccc2c(c1)[n+]([O-])c(c[n+]2[O-])\C(=N\NC(=O)CC#N)\C	8363	1
1870589	predicted	3.64168527839396	5.26529553561127	enhancer	molregno	1870589	Oc1c(F)cc(CNc2cccc(c2)c3nnc[nH]3)cc1F	10242	1
1493990	predicted	3.09948500216801	5.26529299579402	enhancer	molregno	1493990	C\N=C(\N=C\1/SSC(=S)N1c2ccc(Cl)cc2)/c3ccccc3	5724	1
256616	predicted	3.22821245607028	5.26510030785102	enhancer	molregno	256616	Cc1nc2c(COc3c(Cl)cccc3Cl)cccn2c1Br	345	1
1889892	predicted	3	5.2643235662428	enhancer	molregno	1889892	COC(=O)c1oc(CNC(=O)CN2C[C@@H](NC(=O)C)[C@@H](C2)C(C)C)cc1	10096	1
1841292	predicted	3.11847774854186	5.26407250940657	enhancer	molregno	1841292	Clc1ccc2c(NCCNCc3cn(nn3)c4ccnc5cc(Cl)ccc45)ccnc2c1	10067	1
361976	predicted	3	5.26305637301966	enhancer	molregno	361976	COc1cc2CCN(C)C(Cc3ccc4ccccc4c3)c2c(OC)c1OC	2652	1
1620095	predicted	3	5.2627577714124	enhancer	molregno	1620095	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@]1(C#C)c2ccc3c(N)ncnn23	64	1
566710	predicted	3.10614805086087	5.26275578266242	enhancer	molregno	566710	Clc1ccc(cc1Cl)c2oc(\C=N\NC(=O)CNC(=O)COc3ccc4ccccc4c3)cc2	3814	1
164660	predicted	3.06166808333535	5.26228978743588	enhancer	molregno	164660	CCCC1(CCC)CCC2(CCN(CCCN3CCCCC3)C2)CC1	1052	1
1887514	predicted	3.10673478927459	5.26202990658458	enhancer	molregno	1887514	O=C(N1C[C@H]2CCC[C@@]2(COCC3CCOCC3)C1)c4cccs4	10223	1
1856552	predicted	3.09256714551854	5.26202990658458	enhancer	molregno	1856552	O=C1CCC2(CCN(CC2)S(=O)(=O)c3ccccc3)N1CC4CC4	10303	1
1362707	predicted	3.02293970745433	5.26172885230738	enhancer	drug	1-ethylquinolonium	CC[n+]1cccc2ccccc12	8627	1
431272	predicted	3.38997390890343	5.26088139615812	enhancer	molregno	431272	CCOc1ccc2c(c1)n3ncc(C(=O)c4cccn4C)c3n[n+]2[O-]	3272	1
1743562	predicted	3.58625066962833	5.26086252322791	enhancer	molregno	1743562	Nc1ncnc2c1ncn2CC(CN=[N+]=[N-])N=[N+]=[N-]	9679	1
1443415	predicted	3	5.26083140492038	enhancer	molregno	1443415	CCOC(=O)C1C(C2=C(OC1(O)C(F)(F)F)c3ccccc3OC2=O)c4ccc(cc4)C(C)C	8852	1
1605578	predicted	3.07784270725055	5.26065982368201	enhancer	molregno	1605578	CCOP(=O)(CCn1cc(CN2C(=O)N(C)c3ncn(C)c3C2=O)nn1)OCC	8272	1
333456	predicted	3.11507419026304	5.26039412053579	enhancer	molregno	333456	CCOC(=O)[C@H]1N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)OCc2ccccc2	1565	1
1520826	predicted	3.18612882040258	5.2603400272201	enhancer	molregno	1520826	Cc1ccc(C)n1c2ccc(CCC(=O)O)c(c2)C(=O)O	4188	1
1899915	predicted	3	5.26000703109001	enhancer	molregno	1899915	COc1ccccc1OC2CN(C2)C(=O)c3ccccc3C(=O)C	10481	1
505196	predicted	3.13427814272547	5.25965181423407	enhancer	drug	STEGONATE A	CO[C@@H]1Cc2cc3OCOc3cc2c4c(C[C@@H]1C(=O)OC)ccc(OC)c4OC	3593	1
1177371	predicted	3.44775	5.25954115979508	enhancer	molregno	1177371	Cl.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)NO	1966	1
100350	predicted	3.18085438766721	5.25947636064666	enhancer	molregno	100350	CCCN1C(=O)CC2(C1=O)C(=O)N(Cc3ccc(Br)cc3F)C(=O)c4ccccc24	69	1
1970320	predicted	3	5.25901320874598	enhancer	molregno	1970320	COc1ccc2[C@H]3C[C@]4(ON3CCc2c1)[C@@H](F)O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6	8638	1
1970321	predicted	3	5.25901320874598	enhancer	molregno	1970321	COc1ccc2[C@H]3C[C@]4(ON3CCc2c1)[C@H](F)O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6	8638	1
1750420	predicted	3.09429671717695	5.25892374679652	enhancer	molregno	1750420	Nc1n[nH]c2C3=C(OC(=O)c12)c4cc(Cl)ccc4SC3	9743	1
480997	predicted	3.06996017414851	5.25857114929008	enhancer	molregno	480997	Cc1ccc(cc1)S(=O)(=O)N[C@H](CO)Cc2ccccc2	3772	1
607977	predicted	4.33965	5.25835771572326	enhancer	molregno	607977	CN1C(=O)Nc2c(nc(NN)n2C3O[C@H](CO)[C@@H](O)[C@H]3O)C1=N	364	1
1672151	predicted	3.17045705335607	5.25781340583128	enhancer	molregno	1672151	C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O	8730	1
1676383	predicted	3.11556781514687	5.25781340583128	enhancer	molregno	1676383	C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)O)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3C1=O	8730	1
1854184	predicted	3	5.25765997206635	enhancer	molregno	1854184	CCOC(=O)[C@H]1[C@@H](O)C(=O)N(C)C12CCN(CC2)C(=O)CC3CCCC3	275	1
1730729	predicted	3.30536161781424	5.25763962119518	enhancer	molregno	1730729	CCCCN(CCCC)CC(O)c1cc2ccccc2c3ccsc13	9614	1
1904019	predicted	3	5.25696089837734	enhancer	molregno	1904019	Cc1nnc(NC(=O)NCc2ccc(F)cc2)s1	2002	1
464861	predicted	3	5.25632502821695	enhancer	molregno	464861	CCCCCCCCCC(=O)O[C@H]1[C@H](C)[C@](C)(C\C=C(/C)\C=C)[C@@]2(C)C[C@@H](O)C=C3[C@@H](OC(=O)C)O[C@H](OC(=O)C)[C@]23[C@@H]1OC(=O)C	458	1
832605	predicted	3.01763579870289	5.25560958191396	enhancer	molregno	832605	NS(=O)(=O)c1ccc2[nH]c3CCCCc3c2c1	4765	1
1737836	predicted	3.30011265122878	5.25448133693104	enhancer	molregno	1737836	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)\C=N/O)[C@@H]2O)OC[C@]1(C)O.CC(=O)O	9669	1
1574435	predicted	3.15647659419221	5.25434853299761	enhancer	molregno	1574435	COc1ccc(CC(=O)OCCOC2=C(C(=O)OC2)c3ccccc3)cc1OC	9306	1
329253	predicted	3.611625	5.25339170617312	enhancer	molregno	329253	COc1ccc(cc1)c2ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc2	2545	1
1353747	predicted	3	5.25326971976577	enhancer	molregno	1353747	CCOC(=O)C1=NN(C(=O)c2c(N)scc12)c3ccccc3Cl	3500	1
1409384	predicted	3	5.25291070197152	enhancer	molregno	1409384	Cc1cc(c(C)s1)S(=O)(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N	364	1
15728	predicted	3.1779837453751	5.25262541389211	enhancer	molregno	15728	C[C@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C1CC[C@]2(O)C(=O)CN5CCN(CC5)c6ccccn6.OC(=O)\C=C\C(=O)O	417	1
554176	predicted	3.22897785486441	5.25176583333012	enhancer	molregno	554176	CN1C2=C(C(C3=C(N2)c4ccccc4C3=O)c5cc(F)cc(c5)C(F)(F)F)C(=O)N(C)C1=O	3809	1
1855305	predicted	3.23259101796465	5.25150104716136	enhancer	molregno	1855305	COc1ccc(cc1)N2CCN(CC2)C(=O)c3nc(Cl)sc3C(C)C	10653	1
1067505	predicted	3	5.25149433482878	enhancer	molregno	1067505	COc1cc2N=C(C)N(NC(=O)CN3CCN(CC3)c4ccccc4OC)C(=O)c2cc1OC	7143	1
1264481	predicted	3.26024317506977	5.25123659856549	enhancer	molregno	1264481	O=C1NC(=S)S/C/1=C\c2oc(cc2)c3ccccn3	7956	1
1884396	predicted	3	5.2510102471583	enhancer	molregno	1884396	OC1(CCN(C1)C(=O)C2(CC2)c3ccc(Cl)cc3)C(F)(F)F	10614	1
1884376	predicted	3	5.2510102471583	enhancer	molregno	1884376	OC1(CCN(C1)C(=O)C2(CC2)c3cccc(Cl)c3)C(F)(F)F	10614	1
155377	predicted	3.05290739610867	5.25022960864646	enhancer	molregno	155377	CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]3(C)C4=C(C(=O)C[C@@]23C)[C@@]5(C)CC[C@H](O)C(C)(C)C5CC4=O	41	1
1332323	predicted	3	5.25009777003861	enhancer	molregno	1332323	Cc1cc(N)nc2ccccc12	8477	1
472226	predicted	3.18707514595872	5.25003096627003	enhancer	molregno	472226	FC(F)(F)c1ccc(cc1)\C(=C/c2cnn(c2)c3ccccc3)\C(=O)N\N=C\c4ccc(cc4)C#N	3398	1
1209106	actual	3	5.2498774732166	enhancer	molregno	1209106	[O-][N+](=O)c1ccc(NC(=O)CSC2=NC(=O)N(CCN3CCOCC3)C4=C2CCCC4)cc1	6632	1
1105151	actual	3	5.2498774732166	enhancer	molregno	1105151	CCOc1ccc(OCC)c(NC(=O)C2CCN(CC2)S(=O)(=O)c3c[nH]cn3)c1	5053	1
1101629	actual	3	5.2498774732166	enhancer	molregno	1101629	Cl.CC(CN1C(C)CCCC1C)OC(=O)c2cccc(C)c2	7382	1
151625	predicted	3	5.24973773060614	enhancer	molregno	151625	CCOC1(CCN(C)C)c2ccccc2C=Cc3ccccc13	93	1
1532755	predicted	3	5.24958470632423	enhancer	molregno	1532755	Fc1cccc(CN2C(c3ccccc3C2=O)c4nnnn4c5ccc6OCCOc6c5)c1	8684	1
28417	predicted	3.22454330282704	5.24944509490799	enhancer	molregno	28417	CCN(CC)C(=O)[C@H]1CN(C(C)C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34	833	1
412307	predicted	3.1240213921731	5.24941500490017	enhancer	molregno	412307	CN(CCN(C)c1nc2ccc(Cl)cc2s1)c3nc4ccc(Cl)cc4s3	3116	1
1201390	predicted	3.43427637338583	5.24846807117419	enhancer	molregno	1201390	CN(C1CCCCC1)\C(=N/O)\c2cccnc2Oc3ccc(F)cc3Cl	7725	1
1421594	predicted	3.05437605025809	5.24749247254289	enhancer	molregno	1421594	Cn1ncc(n1)c2ccccc2	8736	1
258573	predicted	3	5.2474913574623	enhancer	molregno	258573	CCCCCCCCCCCCCCCC\N=C\1/C=C(O)c2ncccc2C1=O	2055	1
1271329	predicted	3.08178612926168	5.24645826130652	enhancer	molregno	1271329	Ic1cccc(\C=C(/C#N)\c2nc3ccccc3[nH]2)c1	5944	1
1411002	predicted	3.01371239999855	5.24643995593185	enhancer	molregno	1411002	CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c2ccccc2	1381	1
1322562	predicted	3.17889348062454	5.24615454760123	enhancer	molregno	1322562	[O-][N+](=O)c1cc2N=C(NC(=O)c2cc1\C(=C\c3ccccc3)\Cl)c4ccccc4	4597	1
507360	predicted	3.19639093721703	5.24608379453793	enhancer	drug	ADXANTHROMYCIN B	Cc1ccc2c(C(=O)c3c(C)c(C(=O)O)c(O)cc3[C@]2(C)OO[C@]4(C)c5ccc(C)c(O)c5C(=O)c6c(C)c(C(=O)O)c(O[C@H]7O[C@@H](CO)[C@@H](O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@@H]7O)cc46)c1O	3338	1
1177370	predicted	3.44775	5.24590033192895	enhancer	molregno	1177370	Cl.CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@@H](Cc3ccccc3)C(=O)NO	1966	1
1441870	predicted	3	5.2458359984014	enhancer	drug	EUPHOMELLIFERENE B	C[C@H]1C[C@]2(O)[C@@H](OC(=O)C)[C@@H](C)\C=C\C(C)(C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)\C(=C/[C@H]2[C@H]1OC(=O)c3ccccc3)\C	1742	1
91262	predicted	3.14745638372774	5.24551205381432	enhancer	molregno	91262	COc1nc(N)nc2c1ncn2OCC(CO)CO	1818	1
1306274	predicted	3	5.24548646258465	enhancer	molregno	1306274	[Br-].COc1ccc(cc1[I+]c2cc(ccc2OC)[N+](=O)[O-])[N+](=O)[O-]	867	1
1898385	predicted	3.06236767673849	5.24464751060573	enhancer	molregno	1898385	OC1Cc2ccccc2C13CCN(CC3)C(=O)CCN4CCNCC4	10230	1
1778805	predicted	3	5.24448890985125	enhancer	molregno	1778805	O=C(N1CCc2c(C1)[nH]c3ccccc23)c4cnccn4	840	1
183862	predicted	3.04664011609901	5.24436849239303	enhancer	molregno	183862	Fc1cc2c(ccnc2nc1N3CCCC3)N4CCNCC4	1002	1
1289447	predicted	3	5.24332433180367	enhancer	molregno	1289447	Clc1ccc(c(Cl)c1)c2nnc3c4nnc(c5ccc(Cl)cc5Cl)n4c6ccccc6n23	8179	1
1308551	predicted	3.34223620578469	5.2429201770884	enhancer	molregno	1308551	COc1ccc(\C=C\2/CC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]3(C)[C@H]2O)N6CCCC6)cc1OC	7246	1
1273649	predicted	3.05932791512503	5.24289528769996	enhancer	molregno	1273649	CCCc1nn(C)c2C(=O)N(N=Nc12)c3cccc(Cl)c3	8023	1
431036	predicted	3.13643540705996	5.2428337103745	enhancer	molregno	431036	[Cl-].C[N+](=C1C=CC2=Nc3c(OC2=C1)cc(N)c4ccccc34)C	3267	1
1233906	predicted	3.05605342213448	5.24221393646096	enhancer	molregno	1233906	COC(=O)C1(C2C3C(C(=O)C12)C3(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC	7856	1
1200512	predicted	3.18399075811142	5.2419171192851	enhancer	molregno	1200512	CSCCN\C(=N/O)\c1cccnc1Oc2ccccc2OCc3ccccc3	7706	1
600161	predicted	3	5.24161582886272	enhancer	molregno	600161	OC1(CCN(CCCN(Cc2ccccc2)c3ccccc3)CC1)c4ccc(Cl)cc4	4225	1
1916591	predicted	3.13643540705996	5.24144076102507	enhancer	molregno	1916591	OC(=O)C(F)(F)F.O=C(NCc1cccs1)[C@H]2CC[C@@H]3[C@@H](CCN3C4CCC4)O2	10557	1
497878	predicted	3.06996017414851	5.24125475066201	enhancer	molregno	497878	CN(C)C(=O)C(=O)c1cn(C)c2cc(Cl)c(cc12)C(=O)N3CCC(Cc4ccc(F)cc4)CC3	3562	1
1160124	predicted	3	5.24109046227701	enhancer	molregno	1160124	C\C(=N/NC(=O)c1oc(cc1)c2ccc(cc2)[N+](=O)[O-])\c3ccc(F)cc3	7522	1
619721	predicted	3	5.24035893830468	enhancer	molregno	619721	CC[C@@H](Cc1ccccc1)NC(=O)c2cc3ccccc3s2.OC=O	4317	1
1866411	predicted	3.2104829612694	5.23999699416371	enhancer	molregno	1866411	COc1cccc(CN2CC[C@H]3[C@@H](C2)[C@@H](CN3C(=O)C)c4ccsc4)c1	10203	1
1874852	predicted	3.03515499327317	5.23935901583715	enhancer	molregno	1874852	COc1cc(CN(C)C(=O)NCCC(=O)NC2CCCC2)ccc1SC	10318	1
426506	predicted	3.10621759514547	5.2387838624254	enhancer	molregno	426506	CC(COc1ccccc1F)(NC(=O)c2ccc(cc2)C(F)(F)F)C#N	3298	1
1539513	predicted	3.56325	5.23874323587188	enhancer	molregno	1539513	CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)NC(C)C)cc2OC[C@@H](C)NC[C@H]1C	8722	1
1737039	predicted	3.29767250216801	5.23830701839568	enhancer	molregno	1737039	[NH3+]c1cc(cc2C=C(\C(=N\Nc3ccc(Br)cc3)\C(=O)c12)S(=O)(=O)O)S(=O)(=O)[O-]	9642	1
1737039	predicted	3.29767250216801	5.23830701839568	enhancer	molregno	1737039	[NH3+]c1cc(cc2C=C(\C(=N\Nc3ccc(Br)cc3)\C(=O)c12)S(=O)(=O)O)S(=O)(=O)[O-]	9642	1
1613390	predicted	3	5.23736819561238	enhancer	molregno	1613390	CN(CC1=CC2c3ccccc3C1c4ccccc24)C5CCCCC5	9457	1
1753742	predicted	3	5.23733409313598	enhancer	molregno	1753742	CC1(C)CCc2c3CCc4cc(OCCN5CCCC5)ccc4c3ccc12	9755	1
1313419	predicted	3	5.23725623851395	enhancer	molregno	1313419	CC1=NN(c2cccc(Cl)c2)C3(SCC(=O)N3c4nc5ccccc5s4)/C/1=C\c6ccccc6	8166	1
114442	predicted	3.013800401777	5.23706117476772	enhancer	molregno	114442	[O-][N+](=O)C1=Cc2ccccc2OC1Nc3ccc(cc3)[N+](=O)[O-]	538	1
119121	predicted	3.17703312947181	5.23697605495959	enhancer	molregno	119121	COc1cc(CC(=O)c2occc2)cc(OC)c1OC	1776	1
620205	predicted	3.18753063169585	5.23673083567743	enhancer	molregno	620205	Cl.CCCCCCCCCCCCCCc1ccc(NC(=O)C2(CC2)C(=N)N)cc1	4332	1
620120	predicted	3.18753063169585	5.23673083567743	enhancer	molregno	620120	Cl.CCCCCCCCCCCCCCc1ccc(cc1)C(=O)NC2(CC2)C(=N)N	4331	1
620204	predicted	3.13643540705996	5.23673083567743	enhancer	molregno	620204	Cl.CCCCCCCCCCCCc1ccc(NC(=O)C2(CC2)C(=N)N)cc1	4332	1
1539461	predicted	3.03498008707426	5.23661150510895	enhancer	molregno	1539461	CCOC(=O)C1(C)CCN1C(=O)c2ccc(cc2)C(=O)OC	9190	1
1877385	predicted	3.02594756908352	5.23657099083133	enhancer	molregno	1877385	COc1cccc2[nH]cc(CCNC(=O)N3CCCC3CO)c12	10133	1
1877384	predicted	3.02594756908352	5.23657099083133	enhancer	molregno	1877384	COc1cccc2[nH]cc(CCNC(=O)N3CCC[C@H]3CO)c12	10133	1
1293946	predicted	3.0637118409538	5.23626003161055	enhancer	molregno	1293946	Cc1ccc(cc1)S(=O)(=O)NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O	6817	1
1304887	predicted	3.21609248323011	5.23626003161055	enhancer	molregno	1304887	OC(=O)CCc1cccc2c1oc3c(CCC(=O)O)cccc23	8307	1
409142	predicted	3.14201022600963	5.23626003161055	enhancer	molregno	409142	Cc1c(OCC(=O)O)c(sc1c2ccccc2)c3nn[nH]n3	3084	1
1512673	predicted	3.09253834172169	5.23596570526059	enhancer	molregno	1512673	COC(=O)CC[C@H](NSc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)OC	9064	1
1893841	predicted	3	5.23567320556288	enhancer	molregno	1893841	CCc1[nH]c2c(CNC(=O)C3CCC(=O)NC3)cc(C)cc2c1C	10098	1
1319823	predicted	3	5.23496177941459	enhancer	molregno	1319823	[O-][N+](=O)c1ncn(F)c1[N+](=O)[O-]	5657	1
1538571	predicted	3.075908065737	5.23440935530212	enhancer	molregno	1538571	COCCN1C[C@@H](CO)O[C@H](C1)n2cnc3c(NCc4ccncc4)ncnc23	9163	1
622643	predicted	3	5.23347930836832	enhancer	molregno	622643	NC(CO)(CO)CCc1ccc(cc1)c2ccc(OCc3ccccc3)cc2F	4313	1
1291227	predicted	3.16241530263333	5.23321063146477	enhancer	molregno	1291227	O=C1OC(=O)C2=C1Oc3ccccc3O2	8419	1
1857751	predicted	3.4202829612694	5.23312288497457	enhancer	molregno	1857751	CCCN1CCC2(C1)N(Cc3ccc(F)cc3)S(=O)(=O)c4ccccc24	10110	1
1535003	predicted	3.09256714551855	5.2328560771512	enhancer	molregno	1535003	CN(C)S(=O)(=O)c1cccc(c1)C(=O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3	6144	1
1235670	actual	3	5.23113882538659	enhancer	molregno	1235670	Cc1ccc(OCC(=O)NNC(=O)CCc2ccccc2)c(Br)c1	7787	1
1529869	predicted	3	5.2311018350132	enhancer	molregno	1529869	CN1C(=O)c2c(nc(c3ccccc3Cl)n2C(=O)OC(C)(C)C)c4ccc(Br)cc14	9150	1
1306564	predicted	3	5.23096743313084	enhancer	molregno	1306564	Cl.CN1CCCC2C1CC(C(C2c3ccccc3)C4=NCCCC4)c5ccccc5	8233	1
1306564	predicted	3	5.23096743313084	enhancer	molregno	1306564	Cl.CN1CCCC2C1CC(C(C2c3ccccc3)C4=NCCCC4)c5ccccc5	8233	1
2075336	predicted	3.23695549708373	5.23069312090073	enhancer	molregno	2075336	Cc1ccccc1c2ccc3OC(=O)C4=C(N(C(=O)N4)c5ccccc5)c3c2	11482	1
1892047	predicted	3.18918259966837	5.2306463562115	enhancer	molregno	1892047	C(N1CCC(CC1)c2nnc3CCCCCn23)c4cccc5OCOc45	10442	1
1517591	predicted	3.13348769701128	5.23043502916927	enhancer	molregno	1517591	[Cl-].[Cl-].C[n+]1ccn(CCCCCCn2cc[n+](C)c2)c1	7962	1
131862	predicted	3.11410622803514	5.23022005921422	enhancer	molregno	131862	CCCCc1ccc(cc1)\C(=C(/CC)\c2ccccc2)\c3ccc(OCCN(C)C)cc3	2269	1
1907843	predicted	3.06996017414851	5.22952780817606	enhancer	molregno	1907843	OC(=O)CC(NC(=O)c1ccccc1OC(F)F)c2cccs2	10722	1
553275	predicted	3.14739388558959	5.22952317912765	enhancer	molregno	553275	Cl.Fc1ccc2CCc3ccc(F)cc3N(CCCN4CCCCC4)c2c1	3103	1
1173329	predicted	3.11210684426895	5.22941599711297	enhancer	molregno	1173329	CCOC(=O)CN(COC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc3ccccc3)C2=O)C(=O)c4ccccc4	2096	1
242755	predicted	3.03462195685885	5.22897901728032	enhancer	molregno	242755	COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)C3CCN(CC3)c4ccncc4	1730	1
2070544	predicted	3.10969919998839	5.22853114411114	enhancer	molregno	2070544	[K+].COc1c(N2C[C@@H]3CCCN([C@@H]3C2)C(=O)C)c(F)cc4C(=O)C(=CN(C5CC5)c14)C(=O)[O-]	2915	1
1474025	predicted	3	5.22748837293603	enhancer	molregno	1474025	CC1=C(C(NC(=O)N1)c2ccc(Cl)cc2)C(=O)c3ccccc3	8894	1
1474026	predicted	3	5.22748837293603	enhancer	molregno	1474026	CC1=C(C(NC(=O)N1)c2cccc(Cl)c2)C(=O)c3ccccc3	8894	1
195554	predicted	3.09948500216801	5.22736308193235	enhancer	molregno	195554	NC(=O)[C@H](Cc1ccc(OC[C@@H]2CO2)cc1)NC(=O)OCc3ccccc3	1573	1
196116	predicted	3.09948500216801	5.22736308193235	enhancer	molregno	196116	NC(=O)[C@H](Cc1ccc(OC[C@H]2CO2)cc1)NC(=O)OCc3ccccc3	1573	1
1875353	predicted	3.00228787452803	5.2272447938746	enhancer	molregno	1875353	COCCCNC1CCCN(C1)c2ccc(C)nn2	10396	1
423362	predicted	3	5.22658012199053	enhancer	molregno	423362	BrCC1=CC(=C(Br)Br)OC1=O	3175	1
1087867	predicted	3	5.2265185154505	enhancer	molregno	1087867	COc1ccc(O)c(c1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4	6864	1
1963580	predicted	3.24921880472971	5.22632396913821	enhancer	molregno	1963580	CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)c4ccc(cc4)C#N)CCC[C@]23C)c1	8662	1
1898081	predicted	3.85303313935165	5.22571163230627	enhancer	molregno	1898081	Cc1cc(C(=O)N2CCNC(C2)c3ccccc3)c4ccc(F)cc4n1	10189	1
179907	predicted	3.05551427910492	5.22555357207748	enhancer	molregno	179907	Oc1ccc(cc1)C2Oc3cc(O)ccc3C=C2c4ccc(O)cc4	1238	1
1778553	predicted	3.21154852554244	5.2238385353622	enhancer	molregno	1778553	Oc1cc(Cl)ccc1N2C(SCC2=O)c3cccc(F)c3	285	1
700957	predicted	3.00673492869487	5.2235929779895	enhancer	molregno	700957	COc1ccc(cc1\N=C\C2=COc3ccccc3C2=O)[N+](=O)[O-]	3584	1
469879	predicted	3.14745638372774	5.22330544777296	enhancer	molregno	469879	CN(Cc1ccccc1)c2cc(nc(N)n2)N3CCN(C)CC3	3519	1
1894262	predicted	3.01143937264017	5.22322174641348	enhancer	molregno	1894262	CC(C)CN1CCn2nc(CNc3ncnc4[nH]ccc34)cc2C1	10184	1
206157	predicted	3.0233200580495	5.22234330161684	enhancer	molregno	206157	CCCCCCNc1cc(O)nc(O)n1	1466	1
610843	predicted	3.15879073910896	5.22146186593617	enhancer	molregno	610843	CON(C)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)[C@@H](C)O	4276	1
1070350	predicted	3	5.22138957313214	enhancer	molregno	1070350	COc1ccc(cc1)c2cc3cc(ccc3[nH]2)[N+](=O)[O-]	7159	1
577644	predicted	3.1265005256237	5.22070532666409	enhancer	molregno	577644	Cc1nc(C)c(s1)C(=O)NNC(=O)c2csc(n2)C3CCN(CC3)C(=O)Cc4c[nH]c5ccccc45	4033	1
326540	predicted	3.19221529365335	5.2205637237185	enhancer	molregno	326540	CO[C@H]1OC(CSSC[C@H]2OC(OC)[C@@H](O)[C@H](O)C2O)[C@@H](O)[C@H](O)C1O	639	1
1062339	predicted	4.052	5.2205093906589	enhancer	molregno	1062339	NC(=N)c1ccc(cc1)c2oc(cc2)c3ccc4ccc(cc4c3)C(=N)N	1096	1
1743066	predicted	3.09610764682668	5.22012276599294	enhancer	molregno	1743066	[O-]Cl(=O)(=O)=O.c1cc[n+]2ccsc2c1	9654	1
11037	predicted	3.14201022600963	5.22011536103851	enhancer	molregno	11037	CN(C1CCCCC1)C(=O)N(CC\C=N\C(=O)N(CCCl)N=O)N=O	233	1
1469784	predicted	3.16781613419622	5.21962612698913	enhancer	molregno	1469784	COc1ccc(\C=N\n2c(SCc3ccccc3)nnc2c4ccccc4N)cc1	5362	1
1825591	predicted	3.08408013320171	5.21946345681836	enhancer	molregno	1825591	CN([C@@H](Cc1ccccc1)C(=O)NCC(=O)O)C(=O)[C@@H](N)Cc2ccccc2	3337	1
1586986	predicted	3.02450398945248	5.2189363248534	enhancer	molregno	1586986	Clc1cccc(CN2C(=O)N(Cc3ccc(Cl)cc3Cl)c4cccn4S2(=O)=O)c1	9378	1
259453	predicted	3.26689114033011	5.21877420039612	enhancer	molregno	259453	CCCCCCOC(=O)CCc1ccc(C#CC2(O)CN3CCC2CC3)c(CC=C)c1	1670	1
1414598	predicted	3.03270451869155	5.21860655333648	enhancer	molregno	1414598	CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C	8722	1
1673513	predicted	3.04360602492206	5.21860655333648	enhancer	molregno	1673513	CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C	8722	1
1674309	predicted	3.04360602492206	5.21860655333648	enhancer	molregno	1674309	CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C	8722	1
1415499	predicted	3.03737659279034	5.21860655333648	enhancer	molregno	1415499	CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C	8722	1
1673245	predicted	3.04360602492206	5.21860655333648	enhancer	molregno	1673245	CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C	8722	1
1676210	predicted	3.04360602492206	5.21860655333648	enhancer	molregno	1676210	CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@@H](C)NC[C@H]1C	8722	1
1404018	predicted	3.03270451869155	5.21860655333648	enhancer	molregno	1404018	CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C	8722	1
1353271	predicted	3	5.21856752232549	enhancer	molregno	1353271	CC(C)(O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc2cncs2)C(=O)c3ccc4nc(oc4c3)N5CCCC5	8586	1
1868573	predicted	3.03083404166767	5.21852681052201	enhancer	molregno	1868573	CN(C)C(=O)c1cccc(Nc2cnn(C)c2)c1	4681	1
1753044	predicted	3.71952060249863	5.21842949759107	enhancer	molregno	1753044	Cl.Brc1cc(Br)c(N=C2NCCN2)c(Br)c1	9772	1
1905974	predicted	3.03083404166767	5.21842843860472	enhancer	molregno	1905974	CC(C)Cn1cc(NC(=O)N2CCCC2)cn1	10232	1
1889259	predicted	3.2892625009047	5.21803367787716	enhancer	molregno	1889259	Clc1cccc2c3CN(Cc4cc5CNCCn5n4)CCc3[nH]c12	10588	1
1787060	predicted	3.30011265122878	5.21773796057987	enhancer	molregno	1787060	C[C@@H]1C[C@H](O)[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@@H]4[C@@H](OC(=O)C)[C@]12OC4(C)C	743	1
1792066	predicted	3.663	5.21768930558444	enhancer	molregno	1792066	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c2cc(C#C)c3c(N)ncnn23	64	1
2023310	predicted	3	5.21719024437025	enhancer	molregno	2023310	CCCNC(=O)c1ccc(s1)n2ccnc2	11287	1
68278	predicted	3.07076536724058	5.21696847689296	enhancer	molregno	68278	CC1CN(C(=O)O1)c2ccc(cc2)C(=O)C	1846	1
1175423	predicted	3	5.21688701765056	enhancer	molregno	1175423	CCC(C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc3cccc(F)c3	7644	1
1175414	predicted	3	5.21688701765056	enhancer	molregno	1175414	CCC(C)[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc3cccc(C)c3	7644	1
1175413	predicted	3	5.21688701765056	enhancer	molregno	1175413	CC(C)C[C@H](N)c1nc2cc(Cl)c(Cl)cc2n1Cc3cccc(C)c3	7644	1
1671663	predicted	3.22005217949152	5.216851450129	enhancer	molregno	1671663	O.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)C(CO)c6ccccc6.OS(=O)(=O)O	1008	1
1675085	predicted	3.22953714206706	5.216851450129	enhancer	molregno	1675085	CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3.CN4[C@@H]5CC[C@H]4C[C@H](C5)OC(=O)C(CO)c6ccccc6.OS(=O)(=O)O	1008	1
10398	predicted	3	5.21676312572243	enhancer	molregno	10398	FC(F)(F)Oc1ccc(SCSC(F)(F)F)cc1	1107	1
1859777	predicted	3.14745638372774	5.21626929021854	enhancer	molregno	1859777	COc1cccc(C(c2c(C)n[nH]c2O)c3c(C)n[nH]c3O)c1OC	4818	1
1318625	predicted	3.21939839997677	5.21608166528296	enhancer	molregno	1318625	CCN1\C(=N\C(P(=O)(O)O)P(=O)(O)O)\SC=C1c2ccccc2	8355	1
1835584	predicted	3.16312815077426	5.21581938660637	enhancer	molregno	1835584	CCCCn1c2CCNCc2c3cc(ccc13)c4cccc(C)c4	4199	1
517844	predicted	3.15372035594841	5.2155057198738	enhancer	molregno	517844	Cc1csc2c(NCCN)c3C(=O)c4ccccc4C(=O)c3c(NCCN)c12	1378	1
1516454	predicted	3	5.21500733457378	enhancer	molregno	1516454	CN1C(N(C(=O)c2ccccc12)c3ccccc3)c4ccc(CO)s4	9083	1
407093	predicted	3.13643540705996	5.2146046948062	enhancer	molregno	407093	CC(C)C1=C(O)C(=O)c2ccccc2O1	3132	1
1078603	predicted	3.1135976903638	5.21459759511166	enhancer	drug	TRIMETOZINE	COc1cc(cc(OC)c1OC)C(=O)N2CCOCC2	9569	1
1893235	predicted	3.03367464347437	5.2142007415081	enhancer	molregno	1893235	CCN(CC)C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c2cocc2	10622	1
582880	predicted	3.3496669265278	5.21377056523022	enhancer	molregno	582880	CC(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)C)N2C=C(C3SCC(=O)N3c4cccc(c4)[N+](=O)[O-])C(=O)NC2=O	655	1
1869991	predicted	3.81122360325222	5.21353495910454	enhancer	molregno	1869991	C(C1CCN(CC1)c2ccnc3ccsc23)N4CCOCC4	10164	1
1336922	predicted	3.04092720058594	5.21331134584447	enhancer	molregno	1336922	CCCCN(CCCC)C(=O)[C@]1(CC1CN)c2ccccc2.OC(=O)C(=O)O	863	1
607199	predicted	3	5.21298892215259	enhancer	molregno	607199	CN(C)c1ncnc2c(NC3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc12	533	1
148959	predicted	3.39337969629952	5.21277565330798	enhancer	molregno	148959	[Na+].[Na+].[Na+].[Na+].Oc1cc(c2c3C(=CC(=O)c4c(O)cc(c(c5C(=CC(=O)c1c25)S(=O)(=O)[O-])c34)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]	1430	1
1575290	predicted	3	5.21277566461082	enhancer	molregno	1575290	Cl.CC1=Cc2c(N)cccc2C(=O)N1	8321	1
54766	predicted	3.31358800696904	5.21265468500659	enhancer	molregno	54766	[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC(=O)[O-])c1ccc(Cl)cc1OCCOc2cc3cc(oc3cc2N(CC(=O)[O-])CC(=O)[O-])c4oc(cn4)C(=O)[O-]	1788	1
1091246	actual	3	5.21260809288144	enhancer	molregno	1091246	Cn1ccnc1C(=O)c2cc(SCC(=O)N3CCOCC3)nc4ccccc24	7357	1
867321	actual	3	5.21260809288144	enhancer	molregno	867321	CCOC(=O)N1CCN(CC1)C(=O)CN(c2cccc(OC)c2)S(=O)(=O)C	6656	1
1205030	actual	3	5.21260809288144	enhancer	molregno	1205030	Brc1cccc(CNn2cnnc2)c1	7909	1
1622574	predicted	3.10850644955953	5.21250872686691	enhancer	molregno	1622574	CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c3ccccc3C#N	7151	1
1351150	predicted	3.01138195509065	5.21161164476989	enhancer	molregno	1351150	O=C(N[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]12)C(C4CCCCC4)c5ccccc5	8582	1
1411461	predicted	3.10399400022228	5.21144653005277	enhancer	molregno	1411461	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2nc3c(NC(=O)Nc4cccc(Cc5ccccc5)c4)cccc3[nH]2	8696	1
1821948	predicted	3.10363481762287	5.21112259805732	enhancer	molregno	1821948	Nc1nccc2ccc(O)cc12	9861	1
1752557	predicted	3.16246605116277	5.2109380430161	enhancer	molregno	1752557	COc1ccc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)cc1C	1602	1
191909	predicted	3	5.21008656753075	enhancer	molregno	191909	CC(=O)N1CCN(CC1)C(=O)\C=C\c2cccc(c2)[N+](=O)[O-]	409	1
1896638	predicted	3.31357711925017	5.20991034827962	enhancer	molregno	1896638	O=C(Cn1cc(C(=O)C2CC2)c3ccccc13)N4CCc5[nH]cnc5C4	10549	1
1855351	predicted	3	5.20972204572731	enhancer	molregno	1855351	CC1=CC(=O)NC(=N1)n2nc(cc2N)c3cccs3	3650	1
353286	predicted	3.13646985372717	5.20965188105044	enhancer	molregno	353286	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CF)c6oc(I)cc6	458	1
353343	predicted	3.13646985372717	5.20965188105044	enhancer	molregno	353343	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C[C@H]5O[C@@H](O[C@@]25C(=O)CF)c6oc(I)cc6	458	1
1780350	predicted	3.12887782228735	5.20961672398867	enhancer	molregno	1780350	Cc1ccnc2c(NCc3ccc(O)cc3)cc(O)c(Oc4cccc(c4)C(F)(F)F)c12	9895	1
1431126	predicted	3	5.20948414720221	enhancer	molregno	1431126	COc1cc(\C=C/2\C(=NN(C2=O)c3cccc(c3)C(=O)O)C)ccc1O	6897	1
1523111	predicted	3	5.20932777746194	enhancer	molregno	1523111	Cn1cc(cn1)c2ccc(CN3C(=O)C4(CCN(C4)c5ccccc5)c6ccccc36)c(F)c2	9133	1
1404778	predicted	3	5.20918132016854	enhancer	molregno	1404778	CN(CC1COCCO1)C(=O)c2cnn(c2C3CC3)c4nccc(n4)c5ccccc5C(F)(F)F	8702	1
1858926	predicted	3	5.20893461296283	enhancer	molregno	1858926	Cn1cc(cn1)C(=O)NCc2cn3CCN(Cc4ccncc4)Cc3n2	10528	1
1266832	predicted	3.27828679500613	5.2088636301019	enhancer	molregno	1266832	NC(=O)c1c(c2cccs2)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c4ncnc(N)c14	967	1
1201022	predicted	3.10614805086087	5.20883408136507	enhancer	molregno	1201022	COc1cccc(CN\C(=N/O)\c2cccnc2Oc3cccc4ccccc34)c1	7680	1
1200629	predicted	3.10614805086087	5.20883408136507	enhancer	molregno	1200629	COc1ccccc1CN\C(=N/O)\c2cccnc2Oc3cccc4ccccc34	7680	1
188281	predicted	3.23695549708373	5.20881766262668	enhancer	molregno	188281	CC(C)\N=C/1\C=C(O)c2ccccc2C1=O	297	1
1952091	predicted	3.16274876907787	5.20837250579659	enhancer	molregno	1952091	Cc1cc(C)n(n1)c2ccc(cc2)S(=O)(=O)O	10770	1
339535	predicted	3.10486882408168	5.2080430848751	enhancer	molregno	339535	COc1cccc(c1)[C@H](N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c4ccc5CCN(Cc5c4)C(=O)CC(=O)O	2613	1
1288393	predicted	3.09139433596343	5.20796416149859	enhancer	molregno	1288393	COc1ccc(\C=C\2/CC3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]3(C)C2=O)cc1OC	8379	1
278949	predicted	3.38898404145892	5.20774688619227	enhancer	molregno	278949	[I-].C[n+]1cccc(NC(=O)Nc2cccc3ccccc23)c1	1884	1
1899590	predicted	3	5.20765443719512	enhancer	molregno	1899590	Nc1cc(O)nc(CCNC(=O)CC[C@@H]2CCCN3CCCC[C@H]23)n1	10413	1
1354732	predicted	4.09371358715174	5.20658884257717	enhancer	molregno	1354732	Cl.Nc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3oc4cnccc4c3	8483	1
509042	predicted	3	5.20651566916939	enhancer	molregno	509042	OC(=O)CCCc1ccc(CN2C=CC(=O)NC2=O)cc1	3477	1
1148998	predicted	3.2499553378747	5.20644607247941	enhancer	molregno	1148998	Cc1nc(sc1C(=O)N2N=C(CC2c3ccccc3O)c4cccnc4)c5cccnc5	7514	1
77916	predicted	3.9081146631799	5.20641081018993	enhancer	molregno	77916	NC(=N)Nc1onc(CSCCC(=N)NS(=O)(=O)N)n1	27	1
1220452	predicted	3.14256111576178	5.20616109253919	enhancer	molregno	1220452	CCCCN1C(=C(N(CCOC)C(=O)CCS(=O)(=O)c2ccc(C)cc2)C(=O)NC1=O)N	7872	1
1735236	predicted	3	5.20556067874072	enhancer	molregno	1735236	CN(c1ccc(F)cc1)S(=O)(=O)c2cccc(c2)C(=O)Nc3ccc(Cl)nn3	9643	1
1211576	predicted	3.0384972316203	5.2054286433432	enhancer	molregno	1211576	Cc1nc(cn1CC(=O)c2ccc3OCCOc3c2)[N+](=O)[O-]	7915	1
1871611	predicted	3.16816026640342	5.20501339988431	enhancer	molregno	1871611	COC(=O)CN(C(=O)c1ccc(Cl)cn1)c2cccc(F)c2	10426	1
1903142	predicted	3	5.20488233002195	enhancer	molregno	1903142	CS(=O)(=O)N1CCCC(C1)C(=O)Nc2cnn(Cc3ccc(F)cc3)c2	10381	1
1304326	predicted	3.00940458153677	5.20467398589519	enhancer	molregno	1304326	COc1cc(OC)c(cc1OC)C2(SCCCS2)C3=C(OC(C)C)C(=O)C3=O	8167	1
1880708	predicted	3.1779837453751	5.2042421232649	enhancer	molregno	1880708	CC(NC(=O)c1cccnc1N(C)C)c2ccccc2Cl	10636	1
630719	predicted	3.31129705403392	5.20390097606816	enhancer	molregno	630719	CC[n+]1ccc(cc1)c2cc[n+](Cc3cc(C[n+]4ccc(cc4)c5cc[n+](CC)cc5)cc(C[n+]6ccc(cc6)c7cc[n+](CC)cc7)c3)cc2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F	4387	1
1353563	predicted	3.11410622803514	5.20351595156858	enhancer	molregno	1353563	CCCCCCCC\C=C/c1c(C)nc(C)c(\C=C/CCCCCCCC)c1C	1336	1
271473	predicted	3	5.20341438626692	enhancer	molregno	271473	Cc1ccc2C(=O)C=CC(=O)c2c1	623	1
1739387	predicted	3.05260234424405	5.20331336231714	enhancer	molregno	1739387	CC(C)NCC(O)COc1cccc2CC(=O)CCc12	9664	1
1918477	predicted	3.16906256115592	5.20305149483691	enhancer	molregno	1918477	OC(=O)C(F)(F)F.Fc1ccc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@@H]23)cc1	10328	1
1891652	predicted	3.13466201221873	5.20226886633803	enhancer	molregno	1891652	COCCN1CCC(CN(Cc2ccncc2)C3CCC3)CC1	10375	1
2092382	predicted	3	5.20085169902709	enhancer	molregno	2092382	Cc1ccnc2c(NCN3C(=O)C4CC=C(Cl)CC4C3=O)cccc12	11669	1
99029	predicted	3.08719041284936	5.20007993096624	enhancer	molregno	99029	[Cl-].[Cl-].Cc1ccc(cc1)c2c3C=Cc(n3)c(c4C=Cc([nH]4)c(c5ccc(C)cc5)c6ccc([nH]6)c(c7ccc(C[N+](C)(C)C)cc7)c8ccc2n8)c9ccc(C[N+](C)(C)C)cc9		1
10631	predicted	3.10054692697683	5.20007993096624	enhancer	molregno	10631	[I-].COc1ccc(cc1C[N+](C)(C)C)c2c3C=Cc([nH]3)c(c4C=Cc(n4)c(c5ccccc5)c6ccc([nH]6)c(c7ccccc7)c8ccc2n8)c9ccccc9		1
602057	predicted	3.08655489214713	5.20007993096624	enhancer	molregno	602057	[Br-].[Br-].[Br-].[Br-].C(c1ccc(cc1)c2c3C=Cc(n3)c(c4ccc(C[n+]5ccccc5)cc4)c6ccc(n6)c(c7ccc(C[n+]8ccccc8)cc7)c9ccc([nH]9)c(c%10C=Cc2[nH]%10)c%11ccc(C[n+]%12ccccc%12)cc%11)[n+]%13ccccc%13		1
364219	predicted	3.5169	5.19986905934343	enhancer	molregno	364219	NNc1nc(nc(n1)N2C[C@H](N)C[C@H](N)C2)N3C[C@H](N)C[C@H](N)C3	2790	1
1939	predicted	3.18956439766699	5.1997617041213	enhancer	molregno	1939	[O-][N+](=O)c1oc2c(cc(Cl)c3ccccc23)c1	1290	1
213559	predicted	3.25050974128653	5.19944245086387	enhancer	molregno	213559	Fc1ccc(Sc2ccc(\C=N\NC(=N)S)cc2)cc1	1535	1
1326704	predicted	3	5.19817084126769	enhancer	molregno	1326704	COC1=NC2=C(N=C(CC(N2)c3ccccc3)c4ccc(OC)cc4)C(=O)N1	8279	1
678049	predicted	3.11619870484757	5.1977300947786	enhancer	molregno	678049	Cl.C[C@@]1(CCc2ccccc2)CC3C4Cc5ccc(O)c6OC(C1=O)C3(CCN4CC7CCC7)c56	280	1
1317986	predicted	3.07639245614749	5.19763228749276	enhancer	molregno	1317986	CN(CCN(C)C(=O)CCOS(=O)(=O)C)C(=O)CCOS(=O)(=O)C	8347	1
262341	predicted	3.16377098398843	5.19744880788684	enhancer	molregno	262341	CCCCCCN(C)C(C)Cc1cc(OC)ccc1C#Cc2ccccc2	697	1
1346479	predicted	3.16377098398843	5.19744880788684	enhancer	molregno	1346479	CCCCCCCCCCCCn1cc(CCCN(C)C)c2ccccc12	8531	1
1881422	predicted	3	5.19717883840415	enhancer	molregno	1881422	Cc1ocnc1CNC(=O)c2ccc(O)nc2C	10172	1
1543164	predicted	3	5.19702244322946	enhancer	molregno	1543164	COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@@]6(OC)C=C[C@@]35C[C@@H]6c7oc(nn7)c8ccc(C)cc8	902	1
617142	predicted	3.16816026640342	5.19636362086467	enhancer	molregno	617142	NC(=N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CS)C(=O)N	650	1
52797	predicted	3.04112650456035	5.19516124809554	enhancer	molregno	52797	COC(C)(C)CCCC(C)C\C=C\C(=C\C(=O)SCC=C)\C	2191	1
52677	predicted	3.05256587720051	5.19516124809554	enhancer	molregno	52677	CCSC(=O)\C=C(/C)\C=C\CC(C)CCCC(C)(C)OC	2191	1
368904	predicted	3.05484959999419	5.19512644273266	enhancer	drug	GALACTOSYLATEDPIPERAZINE	OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)N2CCNCC2	2176	1
460343	predicted	3	5.19497652824953	enhancer	molregno	460343	COc1cc2CCN(C(c3ccc(F)cc3)c2cc1OC)C(=O)NC(C)C	3688	1
1912916	predicted	3.14526297576561	5.19496973155591	enhancer	molregno	1912916	Brc1cc(CNC(=O)c2ccncc2)cs1	10695	1
242416	predicted	3	5.19467515355737	enhancer	molregno	242416	NCC1OC(OC2C(CC(N)C(O)C2O)NC(=O)OCc3ccccc3)C4NC4C1O	370	1
901792	actual	3	5.19426522798427	enhancer	molregno	901792	COc1cc(N=C(S)N2CCN(CCO)CC2)c(OC)cc1Cl	7035	1
1249480	predicted	3.1047881351568	5.19411799234669	enhancer	molregno	1249480	Cc1ccc(cc1)C(O)CNC(=O)Cc2cccnc2	7919	1
1320368	predicted	3.22811875997229	5.19409933588188	enhancer	molregno	1320368	O=C1N(C(c2ccccc2)c3n[nH]cc13)c4ccccc4	8141	1
12322	predicted	3	5.19384702360765	enhancer	molregno	12322	CCN1C(=O)c2cc(CO)cn2c3ccccc13	842	1
569747	predicted	3.13072287969197	5.19356897243188	enhancer	molregno	569747	CO[C@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@@]2(OC(=O)C)[C@H](CO[C@@H]12)OC(=O)C	3713	1
443299	predicted	3.23887833079892	5.19331529320557	enhancer	molregno	443299	CO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(CO)CC[C@@]2(C)[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]14	1787	1
1428642	predicted	3.80775	5.1931451446503	enhancer	molregno	1428642	Cn1c(ccc1c2cc(O)cc(O)c2)c3ccc(O)cc3	8798	1
1829849	predicted	3	5.19284093647774	enhancer	molregno	1829849	C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C#N)N2C=CC(=O)NC2=O	612	1
1895924	predicted	3.24044645684125	5.1928013913895	enhancer	molregno	1895924	CC(C)C1CN(CCCN1CC2CC2)C(=O)c3cn4cc(Cl)cnc4n3	10443	1
1499580	predicted	4.07140964564238	5.19276672529995	enhancer	molregno	1499580	Oc1ccccc1\C=C\C(=C2C(=O)NC(=O)NC2=O)c3nc4ccccc4[nH]3	7974	1
418560	predicted	3.1206547367176	5.19254426626837	enhancer	molregno	418560	Oc1ccc(cc1C(F)(F)F)c2oc3ccccc3n2	3155	1
425637	predicted	3.05484959999419	5.19248842166923	enhancer	molregno	425637	CC(C)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O/C/1=N\OC(=O)Nc2ccccc2	3275	1
1871098	predicted	3	5.19193018051677	enhancer	molregno	1871098	COCCN(CCOC)C(=O)c1ccn(n1)c2ccccc2Cl	10358	1
1606922	predicted	3.32300691065704	5.19181966315387	enhancer	molregno	1606922	[O-][N+](=O)c1ccc(CNC(=O)CCC2=Nc3ccccc3C(=O)N2)cc1	9424	1
1964613	predicted	3	5.1915896604892	enhancer	molregno	1964613	Cc1nn2c(COCc3cn(Cc4ccccc4F)nn3)c(nc2s1)c5ccc(Cl)cc5	10829	1
2093085	predicted	3	5.19147655947423	enhancer	molregno	2093085	OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CN(CCc1ccccc1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	11652	1
1856648	predicted	3.01143937264017	5.19142268282269	enhancer	molregno	1856648	CN(C)C1COC2(CCN(CC2)C(=O)c3cccnc3)C1	10345	1
1869583	predicted	3	5.19142268282269	enhancer	molregno	1869583	CCN1CCCCC1C(=O)N2CCN(CC2)C(=O)OC	10666	1
1739102	predicted	3	5.19140264037953	enhancer	molregno	1739102	Cl.Cc1ccc(CC(N2CCN(CC2)C3CCCCCCC3)c4ccccc4)cc1	1031	1
1844235	predicted	3.00840919399412	5.19139598228986	enhancer	molregno	1844235	OC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1S(=O)(=O)c4cccc(c4)C#N)[C@@H]23	7590	1
1160132	predicted	4.13815659777542	5.19139598228986	enhancer	molregno	1160132	OC[C@@H]1OC(O)[C@@H](Nc2ccc(c3nonc23)[N+](=O)[O-])[C@H](O)[C@H]1O	7533	1
1752082	predicted	3.06942535913891	5.19139598228986	enhancer	molregno	1752082	Cl.CNCc1c2ccccc2nc3c1c(C)nn3C	9763	1
1208092	predicted	3	5.19131012921817	enhancer	molregno	1208092	CC1C(Oc2c(Cl)cccc2[S+](=O)([O-])N1Cc3ccc(C)cc3)c4ccccc4	7902	1
1317052	predicted	3	5.1906395164758	enhancer	molregno	1317052	O=C1OC(=O)C23CSCC12C4OC3C=C4	8140	1
416234	predicted	3	5.19054039377662	enhancer	molregno	416234	C[C@@H]1NCc2ccccc2NC1=O	3070	1
416253	predicted	3	5.19054039377662	enhancer	molregno	416253	C[C@H]1NCc2ccccc2NC1=O	3070	1
1780498	predicted	3.04600133925666	5.19017888999488	enhancer	molregno	1780498	Br.CCCCCCCCCCCCNc1ccc(O)c(O)c1	9931	1
416548	predicted	3.37934155270556	5.19001353561729	enhancer	molregno	416548	CCOC(=O)COn1c(nc2ccc(cc12)[N+](=O)[O-])c3ccccc3	3129	1
140033	predicted	3.03511500531276	5.18990878519549	enhancer	molregno	140033	Oc1c2COCc2nn1c3ccc(Cl)cc3	577	1
1313969	predicted	3	5.18968155013875	enhancer	molregno	1313969	O=C(NC1=NC(=O)N(CCCNCc2ccc3OCOc3c2)C=C1)OCc4ccccc4	8455	1
227463	predicted	3.10614805086087	5.18890881630438	enhancer	molregno	227463	COc1ccc2[C@@H]3[C@@H](CCCN3C)[C@H](c4ccc(C)cc4)c2c1	978	1
227337	predicted	3.10614805086087	5.18890881630438	enhancer	molregno	227337	COc1ccc2[C@@H]3[C@@H](CCCN3C)[C@@H](c4ccc(C)cc4)c2c1	978	1
422498	predicted	3	5.18860412096269	enhancer	molregno	422498	C[C@H]1C[C@H]2O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)[C@H](C)[C@@H]2N(Cc7cn(nn7)[C@@H]8O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]8NC(=O)C)C1	587	1
422497	predicted	3	5.18860412096269	enhancer	molregno	422497	C[C@H]1C[C@H]2O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4=C3C)[C@H](C)[C@@H]2N(Cc7cn(nn7)[C@@H]8O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]8NC(=O)C)C1	587	1
1853214	predicted	3.60685	5.18836366858772	enhancer	molregno	1853214	CC(C)NC(=O)NC[C@H]1COCc2nc3c(C)cccc3n12	10337	1
1480188	predicted	3	5.18800800630869	enhancer	molregno	1480188	O=C1OC(=O)C2=C1SCCS2	3361	1
1891954	predicted	3	5.18789238049113	enhancer	molregno	1891954	CN(C)S(=O)(=O)NCc1nc(c2ccc(C)cc2)c([nH]1)c3ccccn3	10408	1
1298240	predicted	3	5.18746387443873	enhancer	molregno	1298240	COc1ccc(cc1)N2C(=O)C3C4CC(CCC4c5c([nH]c6c(C)cccc56)C3C2=O)C(C)C	8088	1
1070156	predicted	3.07556322520324	5.18714760234714	enhancer	molregno	1070156	Oc1c(Br)cc(CCc2cccc(c2)C(F)(F)F)cc1Br	7164	1
1924268	predicted	3.00575016740708	5.18711507435728	enhancer	molregno	1924268	N[C@@H](CCC(=O)O)C(=O)N[C@@H](CSCC(=O)N1CC(=O)C1)C(=O)NCC(=O)O	1356	1
194212	predicted	4.05634941235771	5.18708955090993	enhancer	molregno	194212	CC(C)n1c2ccc(N)cc2c3cc(F)ccc13	2137	1
1887200	predicted	3.01851342910371	5.18692329095729	enhancer	molregno	1887200	CN(CC1CNCc2nccn2C1)Cc3cccnc3	10639	1
514821	predicted	3	5.18691659430116	enhancer	molregno	514821	CC1(C)OC2=C([C@@H]3[C@H]1COc4c(Br)cc(Br)cc34)C(=O)c5ccccc5C2=O	3627	1
609126	predicted	3.06829173054392	5.18681988863825	enhancer	molregno	609126	CC[C@@H]1C2[C@H]3Cc4ccc(OC)c5O[C@@H](C(=O)C1(C)C)[C@]2(CCN3CC6CC6)c45	280	1
1742102	predicted	3.1206547367176	5.18633565855799	enhancer	molregno	1742102	CC1C2Cc3ccc(OC(=O)c4ccc(cc4)[N+](=O)[O-])cc3C1(CCN2C)c5ccccc5	9698	1
243793	predicted	3.02300066962833	5.18582207366155	enhancer	molregno	243793	CCNCCN(CC)S(=O)(=O)c1cccc2cnccc12	651	1
1874902	predicted	3.0139920348297	5.18565322334868	enhancer	molregno	1874902	CC(C)n1nccc1NC(=O)C(C)N2CCN(Cc3ccon3)CC2	10320	1
759075	predicted	3.0844955157892	5.18548223346611	enhancer	molregno	759075	CCOC(=O)CS(=O)(=O)c1nc2c(CCc3ccccc23)c(n1)C(F)(F)F	6151	1
1778480	predicted	3.07784270725055	5.18524476937061	enhancer	molregno	1778480	C[C@H](O)CNc1nccc(n1)n2ccnc2Cc3cccc(NC(=O)C4CCN(CC4)C(=O)C)c3	9893	1
1877739	predicted	3.13709150394514	5.18509299214491	enhancer	molregno	1877739	O=C(N1CCCC1CCc2ccccc2)C3=NNC(=O)C=C3	10168	1
1534882	predicted	3	5.18495770430609	enhancer	molregno	1534882	COC(=O)[C@]12CCCCC=C1N(Cc3occc3)C(=O)[C@H](CC(=O)NCc4oc(C)cc4)C2	6678	1
1920700	predicted	3.07639245614749	5.18470295723814	enhancer	molregno	1920700	COc1ccc(CN(Cc2occc2)Cc3[nH]cnc3C)c(OC)c1.OC(=O)CC(O)(CC(=O)O)C(=O)O	10660	1
1920703	predicted	3.07639245614749	5.18470295723814	enhancer	molregno	1920703	COc1ccc(OC)c(CN(Cc2occc2)Cc3[nH]cnc3C)c1.OC(=O)CC(O)(CC(=O)O)C(=O)O	10660	1
230042	predicted	3.01322684902717	5.18463472493654	enhancer	molregno	230042	CC[N+]12CC[C@@]34[C@@H]1C[C@@H]5[C@H]6[C@H](CC(=O)N([C@H]36)c7ccccc47)OCC=C5C2	1186	1
229875	predicted	3.06015289983977	5.18463472493654	enhancer	molregno	229875	C[N+]12CC[C@@]34[C@@H]1C[C@@H]5[C@H]6[C@H](CC(=O)N([C@H]36)c7ccccc47)OCC=C5C2	1186	1
1735337	predicted	3.06996017414851	5.18427051006386	enhancer	molregno	1735337	CCCC(=O)N1CC(=O)\C(=C(/CCCCc2ccccc2)\NC3CC(C)(C)N(C)C(C)(C)C3)\C1=O	9640	1
273608	predicted	3.86343467492886	5.1842144077097	enhancer	molregno	273608	C[N+]1(C)CCOC(O)(C1)c2ccc(CCc3ccc(cc3)C4(O)C[N+](C)(C)CCO4)cc2	2052	1
665715	predicted	3.07784270725055	5.18336789650085	enhancer	molregno	665715	Cc1nc2cc3nc4ccccc4c(O)c3cc2s1	8135	1
1865154	predicted	3.03011665219235	5.18336458532496	enhancer	molregno	1865154	Cc1cnc(cn1)c2onc(n2)C3CCN(CC3)C(=O)Cc4ccsc4	10563	1
1915718	predicted	3	5.18333241546894	enhancer	molregno	1915718	CN1CCc2onc(Cn3cccc3)c2C1.OC(=O)C(F)(F)F	10201	1
1310228	predicted	3.24551230666773	5.18297668472284	enhancer	molregno	1310228	Cc1ccc2SSSSSc2c1	8260	1
325842	predicted	3.00575016740708	5.18273188874296	enhancer	molregno	325842	CN(CC1=NC2C(N)N=C(N)N=C2C=C1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O	2518	1
1760803	predicted	3.02300066962833	5.18261772404189	enhancer	molregno	1760803	CCOC(=O)C1C(N=C(NC(=O)C)NC1=O)c2ccc(cc2)[N+](=O)[O-]	9823	1
252939	predicted	3	5.18241791275866	enhancer	molregno	252939	CC(C)C[C@](C)(NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C#N	113	1
1869742	predicted	3	5.18232611660701	enhancer	molregno	1869742	Clc1ccc(C#N)c(NCC2CCOC2)c1	10126	1
1911998	predicted	3.18299332656256	5.18232078023426	enhancer	molregno	1911998	NC(=O)NC(=O)CCN1CCCN(CC1)c2nccs2	3434	1
58212	predicted	3.00457574905607	5.18200069187466	enhancer	molregno	58212	CC1(C)N=C(N)N=C(N)N1c2cccc(c2)C3CCCCC3	939	1
1354699	predicted	3	5.18178504275455	enhancer	molregno	1354699	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2cc(c3ncccn3)c4c(N)ncnc24	67	1
1896680	predicted	3.00285984316004	5.18145667132915	enhancer	molregno	1896680	CCN(Cc1nccn1C)C(=O)c2ccc(NCCc3c[nH]cn3)nc2	10550	1
546371	predicted	3.12484941235771	5.18139194320751	enhancer	molregno	546371	Cl.CCCCCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	1724	1
546371	predicted	3.12484941235771	5.18139194320751	enhancer	molregno	546371	Cl.CCCCCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	1724	1
523874	predicted	3	5.18119095101723	enhancer	molregno	523874	COc1ccc(\C=C\2/CC[C@@H](CN3CCCCC3)[C@@H]2O)cc1	3437	1
1896512	predicted	3	5.1805725157672	enhancer	molregno	1896512	Cn1ccnc1CN2C[C@@H](CN3CCCCC3)[C@@H](CO)C2	10548	1
703458	predicted	3.05290739610867	5.18051070635664	enhancer	molregno	703458	COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc2ccc(OC)c(OC)c2	8212	1
136616	predicted	3.24666699654132	5.17992189393751	enhancer	molregno	136616	CCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1	1278	1
1500985	predicted	3.16670043357184	5.17927910649536	enhancer	molregno	1500985	COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4ccc(cc4s3)C#N	9032	1
711416	predicted	3	5.17926501480142	enhancer	molregno	711416	Cc1nc2ccccc2n1C3C[C@H]4CC[C@@H](C3)N4CC[C@H](NC(=O)c5ccc[n+]([O-])c5)c6cccc(F)c6	4583	1
1174637	predicted	3.11537106381125	5.17921695753628	enhancer	molregno	1174637	Cl.Cc1ccc(CN2C(=NC(=NC23CCCCCC3)N)N)cc1	7630	1
220826	predicted	3.03367464347437	5.17854291794811	enhancer	molregno	220826	NCCCCCCCCCCCCNc1cccc2C(=O)c3ccccc3C(=O)c12	245	1
1917608	predicted	3	5.17850470901701	enhancer	molregno	1917608	CN(C)C(=O)COC[C@]12COC[C@H]1CN(C2)C3CCCC3.OC(=O)C(F)(F)F	10509	1
487690	predicted	3.34752706858067	5.17823995827161	enhancer	molregno	487690	CC(C)CCOc1c(O)c(c(O)cc1c2ccccc2)c3ccccc3	3351	1
1170017	predicted	3.22821245607027	5.17820018455756	enhancer	molregno	1170017	Cl.O=C1CN(Cc2ccccc2)CCC1C(c3ccccc3)c4ccccc4	7583	1
1786477	predicted	3.01471369944105	5.17809920561667	enhancer	molregno	1786477	C1CCN2CCC[C@@H]([C@H]2C1)n3c(nc4ccccc34)c5ccccc5	4366	1
1908228	predicted	3	5.17797363820518	enhancer	molregno	1908228	CCc1ccccc1C(=O)N2CCCC2CC(=O)c3cnn(C)c3	10680	1
214338	predicted	3	5.17782984700877	enhancer	molregno	214338	COc1ccc2c(c1)c(\C=C\3/CN(Cc4ccccc4)CCC3=O)cn2C(=O)c5ccccc5	736	1
214620	predicted	3	5.17782984700877	enhancer	molregno	214620	COc1ccc(cc1)C(=O)n2cc(\C=C\3/CN(Cc4ccccc4)CCC3=O)c5ccccc25	736	1
299989	predicted	3	5.17768840189419	enhancer	molregno	299989	COc1ccccc1N2CCN(Cc3ccn(c3)c4ccccc4OC)CC2	2343	1
1232905	predicted	3	5.17762191977068	enhancer	molregno	1232905	CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)\N=C\2/Sc3cccc(OC)c3N2C	8732	1
555948	predicted	3.02300066962833	5.17731358127314	enhancer	molregno	555948	CN1C2=C(C(C3=C(N2)c4ccccc4C3=O)c5cccc(c5F)C(F)(F)F)C(=O)N(C)C1=O	3809	1
1874646	predicted	3	5.17716855710871	enhancer	molregno	1874646	COc1c(C(=O)NCC(C)Sc2ccccc2)c(C)nn1C	10280	1
1327829	predicted	3.14201022600963	5.17689354764124	enhancer	molregno	1327829	NC(=O)CNC(=O)C1CC(O)CN1C(=O)C2CCCN2C(=O)OCc3ccccc3	1209	1
1303998	predicted	3	5.17656565440866	enhancer	molregno	1303998	NC1=C(NC(=O)N1c2ccc(cc2)[N+](=O)[O-])C#N	8414	1
1917263	predicted	3.20997031885084	5.17656500663639	enhancer	molregno	1917263	CC1N(C(=O)COC12CCN(Cc3occc3)CC2)c4cnn(C)c4.OC(=O)C(F)(F)F	10366	1
86813	predicted	3	5.17650217445753	enhancer	molregno	86813	NC(=O)Nc1ccc(NC(=O)CCN2CCN(CC2)c3ccccn3)cc1	811	1
1515156	predicted	3.246625	5.17646366478281	enhancer	molregno	1515156	OCCNC(=O)Nc1nc2ccc(cc2[nH]1)S(=O)(=O)NCc3cc(F)cc(F)c3	9051	1
512451	predicted	3.23457737152818	5.17568141204976	enhancer	molregno	512451	CSc1oc(nn1)c2cc3c4ccccc4[nH]c3c(n2)c5ccc(cc5)[N+](=O)[O-]	3632	1
1169465	predicted	3	5.17504445522509	enhancer	molregno	1169465	CCCCCCOc1ccc(cc1)c2cc(C(=O)OC)c3cc(OC)ccc3n2	7569	1
1890620	predicted	3	5.17501532346307	enhancer	molregno	1890620	Cc1ccc(C)c2c(CC(=O)NC3CCCNC3=O)c(C)[nH]c12	10225	1
1161141	predicted	3.401300283459	5.17492063758985	enhancer	molregno	1161141	Cc1cc(C)nc(OC(C(=O)O)C(COC(=O)CCC(=O)O)(c2ccccc2)c3ccccc3)n1	7521	1
614697	predicted	3.07936489860934	5.17449591910636	enhancer	molregno	614697	[O-][N+](=O)c1ccc2NC(=O)C3(Nc4ccccc4S3)c2c1	4274	1
1291496	predicted	3.0853646631799	5.17413128813814	enhancer	molregno	1291496	OS(=O)(=O)c1cccc(c1)N2N=C(CC23C(Cl)C(=O)N3c4nc5ccccc5s4)\C=C\c6ccccc6Cl	8166	1
1308953	predicted	3.13868877625058	5.17413128813814	enhancer	molregno	1308953	OS(=O)(=O)c1cccc(c1)N2N=C(CC23C(Cl)C(=O)N3c4nc5ccccc5s4)\C=C\c6ccccc6	8166	1
1302868	predicted	3.23125592176913	5.17413128813814	enhancer	molregno	1302868	OS(=O)(=O)c1cccc(c1)N2N=C(CC23C(Cl)C(=O)N3c4nc5ccccc5s4)\C=C\c6cccs6	8166	1
1318688	predicted	3.49610602492206	5.17413128813814	enhancer	molregno	1318688	CC1=NN(c2cc(Cl)c(cc2Cl)S(=O)(=O)O)C3(C1)C(Cl)C(=O)N3c4nc5ccccc5s4	8166	1
1532875	predicted	3.03527159740578	5.17298639211825	enhancer	molregno	1532875	OC[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H](O1)n3cnc4c(NC5CC5)ncnc34	9163	1
1864109	predicted	3.00673492869487	5.1727853746685	enhancer	molregno	1864109	CNc1ncc(CN(C)CCN2CCCCC2)cn1	10354	1
455116	predicted	3.13701234201232	5.1727421949096	enhancer	molregno	455116	CSc1ccc(cc1)C2=NCCCN=C2c3ccccc3Cl	3673	1
1291965	predicted	3	5.17257464344599	enhancer	molregno	1291965	COC(=O)OCC1OC(CC1OC(=O)OC)N2C(N=[N+]=[N-])C(I)C(=O)NC2=O	2176	1
482274	predicted	3	5.17228853897485	enhancer	drug	FUKANEDONE B	C[C@@H]1[C@@H](C(=O)c2ccc(O)cc2O)C(=O)O[C@@]1(C)CC\C=C(/C)\CCC=C(C)C	3718	1
1704584	predicted	3.82275	5.17144330731076	enhancer	molregno	1704584	Cl.Cl.NCC(CON)OC(=O)CCCNc1nc(N)nc(N)n1	4468	1
283657	predicted	3.10046649574443	5.1713715331282	enhancer	molregno	283657	COc1ccc(NC(=O)c2ccc(NC(=O)CCC(=O)O)cc2NC(=O)c3ccc(cc3)N(C)C)cc1	1753	1
283689	predicted	3.10046649574443	5.1713715331282	enhancer	molregno	283689	COc1ccc(NC(=O)c2cc(NC(=O)CCC(=O)O)ccc2NC(=O)c3ccc(cc3)N(C)C)cc1	1753	1
88884	predicted	3.09376531584793	5.17104293250839	enhancer	molregno	88884	C[C@@H](N)C(=O)N[C@@H](CCC(=O)N)C(=O)NOC1OC(O)C(O)C(O)C1O	340	1
88985	predicted	3.09376531584793	5.17104293250839	enhancer	molregno	88985	C[C@@H](N)C(=O)N[C@@H](CCC(=O)N)C(=O)NOC1OC(C)C(O)C(O)C1O	340	1
1588781	predicted	3	5.17104293250839	enhancer	molregno	1588781	CN1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	3331	1
293190	predicted	3	5.17104293250839	enhancer	molregno	293190	CC(=O)NC1[C@@H](OC(=CC1N=C(N)N)C(=O)O)C(O)C(O)CO	247	1
1345965	predicted	3.03990206005441	5.17093354392309	enhancer	molregno	1345965	CN(C)c1ccc(cc1)N=Nc2nc3ccc([125I])cc3s2	8539	1
1857977	predicted	3.77153353666843	5.17022716631787	enhancer	molregno	1857977	Cn1c2CCN(Cc3ccccc3)Cc2nc1C(=O)NC4CCCC4	10200	1
836574	predicted	3.00285984316004	5.17016006334812	enhancer	molregno	836574	CCCCOc1ccc(cc1)S(=O)(=O)n2nc(C)c(c2C)S(=O)(=O)N3CCC(C)CC3	6991	1
1884558	predicted	3.11258201953293	5.17011993959184	enhancer	molregno	1884558	Cc1cc(CCC(=O)N2CCC(O)CC2)ccc1Br	10638	1
443282	predicted	3.16938610993678	5.16977585083458	enhancer	drug	MICROFOKIENOXANE B	C[C@@H]1CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6[C@](C)(CO)[C@@H](O)CC[C@]6(C)[C@H]5C=C[C@]4(OC2)[C@@H]3[C@H]1C	3707	1
1171456	predicted	3.01297378454176	5.16968021239122	enhancer	molregno	1171456	COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3ccc(NC(=O)CN(C)C)cc3	7600	1
1948762	predicted	3.30682475767817	5.1694259021781	enhancer	molregno	1948762	Cc1cc(Cl)cc(C)c1NC(=O)NC(=S)Nc2ccc(cc2)S(=O)(=O)N	1856	1
600307	predicted	3.22703208261494	5.16900341292604	enhancer	molregno	600307	NC(CCc1ccc(Cl)c(Cl)c1)c2ccc(Cl)c(Cl)c2	4226	1
221906	predicted	3	5.16867623325044	enhancer	molregno	221906	CO\N=C\1/C[C@]2(C)CCC3C4=C[C@@H]5OC6(CC(C)(C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)[C@H](O)C[C@]3(C)[C@@]2(C)C[C@H]1N	980	1
1910681	predicted	3.9832337453751	5.16844051642895	both	molregno	1910681	CC1CCCN(Cc2csc(n2)c3ncccn3)CC1	10715	1
1752041	predicted	3	5.16798287580762	enhancer	molregno	1752041	Cl.CN(C)CCCOc1c2ccccc2nc3c1c(C)nn3C	9761	1
1548973	predicted	3.13804561453853	5.16788386773766	enhancer	molregno	1548973	COC(=O)[C@H]1[C@@H](c2cc(OC)c(OC)cc2OC)c3c(OC)c(OC)cc(OC)c3C=C1C(=O)OC	3464	1
1300791	predicted	3	5.16765078738575	enhancer	molregno	1300791	CCOC(=O)C(Cc1cn(C(=O)C)c2ccccc12)P(=O)(OCC)OCC	8250	1
303733	predicted	3.19480470828065	5.16707349991727	enhancer	molregno	303733	CCCCCCNc1ncnc2nc(c3ccccc3)c(nc12)c4ccccc4	2376	1
1311166	predicted	3.10173262377142	5.16686202112645	enhancer	molregno	1311166	NC(=O)C1CCN(CC1)c2nc(nc3ccccc23)c4cccnc4	4495	1
60117	predicted	3.07639245614749	5.16674879348574	enhancer	molregno	60117	CCNCc1cc(OC)c2C(=O)c3c(OC)cccc3C(=O)c2c1	2082	1
1486556	predicted	3.15888964102365	5.16656234198457	enhancer	molregno	1486556	CN\C(=C/[N+](=O)[O-])\N(C)CC1CCOC1	8971	1
1486558	predicted	3.15888964102365	5.16656234198457	enhancer	molregno	1486558	CN(C)\C(=C/[N+](=O)[O-])\NCC1CCOC1	8971	1
1704082	predicted	3.12906314837673	5.16637541139122	enhancer	molregno	1704082	[Na+].[Na+].[Na+].CO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NC2CCCCC2)Cc3ccccc3)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-]	2141	1
114070	predicted	3.08655489214713	5.16637541139122	enhancer	molregno	114070	[Na+].[Na+].[Na+].OC1C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])OC1C(=O)N(CC(=O)NC2CCCCC2)Cc3ccccc3	275	1
1365569	predicted	3.09328982084201	5.16637541139122	enhancer	molregno	1365569	[Na+].[Na+].[Na+].CCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCc2ccccc2	2141	1
1365557	predicted	3.09328982084201	5.16637541139122	enhancer	molregno	1365557	[Na+].[Na+].[Na+].CO[C@H]1O[C@H](CNC(=O)CN(CCc2ccccc2)C(=O)C)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-]	2141	1
1290166	predicted	3.32756766309973	5.16614731502843	enhancer	molregno	1290166	CCc1ccccc1N2C(=O)C(=O)C(C(=O)C2=O)c3nc4ccccc4s3	8298	1
207516	predicted	3.02055602777845	5.1658318127919	enhancer	molregno	207516	CC(=O)NCCc1cccc2CC(=O)c3occc3c12	1094	1
1914751	predicted	3	5.16563809621553	enhancer	molregno	1914751	CN(C)C(=O)CN1CCC2(CCN(CC3CC3)CC2)C1=O.OC(=O)C(F)(F)F	10346	1
23491	predicted	3	5.16550975522505	enhancer	molregno	23491	COCN1OC(=O)c2ccccc12	237	1
1943665	predicted	3.04360602492206	5.16530155864792	enhancer	molregno	1943665	C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCCN(C)C)OCc2cnnn2CCCC1=O	10251	1
1898971	predicted	3.13466201221873	5.1652863442136	enhancer	molregno	1898971	COCCN(C)C[C@H]1CC[C@@H](Cc2ccc3c(cnn3C)c2)O1	10332	1
1266699	predicted	3.28978712982028	5.16514129332635	enhancer	molregno	1266699	Cc1ccc(cc1)c2c(C(=O)N)c3c(N)ncnc3n2[C@H]4O[C@@H](CO)[C@@H](O)[C@@H]4O	967	1
1291878	predicted	3.0344400422685	5.16513137834392	enhancer	molregno	1291878	Cl.O=C(NCCCCCN1CCC2(CCCCC2)CC1)C(C3CCCCC3)C4CCCCC4	8181	1
1949873	predicted	3	5.16509271455076	enhancer	molregno	1949873	o1nc(nc1c2ccc3ccccc3c2)c4ccc5nc[nH]c5c4	10760	1
1752213	predicted	3.02708935941345	5.16403052724613	enhancer	molregno	1752213	NC1=NC2=C(N3CN(CC3CN2)c4ccc(cc4)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)N1	356	1
248130	predicted	3.01143937264017	5.16386640115321	enhancer	molregno	248130	COc1c(Br)cc(Br)cc1Oc2c(Br)c(Br)c(Br)c(Br)c2OC	1134	1
1895607	predicted	3	5.16374884769548	enhancer	molregno	1895607	Cc1cccc(CN2C[C@H]3CC[C@@H](C2)C(=O)N3Cc4c(C)onc4C)n1	10410	1
1120649	predicted	3.50825	5.16366290897407	enhancer	molregno	1120649	OCCCN=C1CCCCC1	7423	1
1883279	predicted	3.11690758504617	5.16351973772736	enhancer	molregno	1883279	COCCC1(CNC(=O)NC2CCCN(C)C2)CC1	10469	1
99257	predicted	3	5.16328078614287	enhancer	molregno	99257	C[C@H](\N=C(/S)\Nc1ccc(Cl)cn1)c2ccccc2	1089	1
543956	predicted	3.06111396491799	5.16324067371433	enhancer	molregno	543956	Cl.CC(NC(C)(C)C)C(O)COc1ccccc1C#N	1476	1
1478541	predicted	3.11758742350104	5.16318476228967	enhancer	molregno	1478541	CC(C)CCOC(=O)c1ccccc1O	8935	1
1494266	predicted	3.15786222095205	5.16260385138639	enhancer	molregno	1494266	CCCCCOC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C	9011	1
387620	predicted	3	5.16244940996415	enhancer	molregno	387620	CN(C)c1ccc(cc1)c2cn3cc(O)ccc3n2	121	1
1727310	predicted	3.04915212790925	5.16186757259613	enhancer	molregno	1727310	COc1ccc(SSCC(CO[N+](=O)[O-])O[N+](=O)[O-])cc1	9575	1
2060809	predicted	3.44491755950444	5.16172529367279	enhancer	molregno	2060809	COc1ccc(cc1)C2=CC3=CC(=O)O[C@@]34C[C@@H]2N5CCCC[C@H]45	11413	1
1912264	predicted	3.29499923289728	5.16162872563821	enhancer	molregno	1912264	CN(C)CC1CN(CCO1)c2ncnc3[nH]ccc23	10685	1
1263253	predicted	3.0298455006504	5.16150967590674	enhancer	molregno	1263253	Cn1nnnc1NC(=O)N2CCC3(CC2)CC(C3)c4cccc(c4)C(F)(F)F	7946	1
1543879	predicted	3.11258201953293	5.16147995590369	enhancer	molregno	1543879	NCCN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N3CCC[C@H]3C(=O)N	649	1
1543864	predicted	3.11258201953293	5.16147995590369	enhancer	molregno	1543864	NCCN1C(=O)CC(NC1=O)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N3CCC[C@H]3C(=O)N	649	1
411517	predicted	3.01150033481416	5.16134432525781	enhancer	molregno	411517	FC(F)(F)c1cccc(NC(=O)C2(CC2)C#N)c1	3111	1
411514	predicted	3.01150033481416	5.16134432525781	enhancer	molregno	411514	FC(F)(F)c1ccc(NC(=O)C2(CC2)C#N)cc1	3111	1
1176645	predicted	3	5.16129564343747	enhancer	molregno	1176645	Clc1ccc(cc1)c2onc(c3ccc(Cl)cc3)c2S(=O)(=O)CC4=NCCS4	7633	1
510386	predicted	3	5.16109643248315	enhancer	molregno	510386	Cc1nc(NC(=O)c2ccccc2)sc1C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O	3356	1
499358	predicted	3.00673492869487	5.16099504617508	enhancer	molregno	499358	COc1cc(ccc1\N=C\C2=COc3ccccc3C2=O)[N+](=O)[O-]	3584	1
1675817	predicted	3.02300066962833	5.1609442578189	enhancer	molregno	1675817	CCC(C)C1SC(C)C(=N1)C	9546	1
1268943	predicted	3	5.16059282382091	enhancer	molregno	1268943	Fc1cccc(NC(=O)N2C(Cn3ncc(C(=O)NC4CC4)c23)c5ccccc5)c1	7994	1
1491694	predicted	3.03367464347437	5.16051812043096	enhancer	molregno	1491694	Brc1ccc2OC(=O)C(=Cc2c1)c3nn(cc3C=C4C(=O)NC(=O)NC4=O)c5ccccc5	5549	1
1251566	predicted	3.05228111676577	5.16040938093816	enhancer	molregno	1251566	CCCCN(C)C(=O)C1CCOC1=O	7931	1
14048	predicted	4.11828787452803	5.160326504444	enhancer	molregno	14048	Cc1nccc2c3cc(OC(=O)c4ccccc4)ccc3[nH]c12	2182	1
1312793	predicted	3.12484941235771	5.16021447167856	enhancer	molregno	1312793	COc1cc(c(OC)c2nc(CO)n(C)c12)c3nc4ccc(nc4[nH]3)N5CCN(C)CC5	8289	1
1414984	predicted	3.08655489214713	5.16000606936863	enhancer	molregno	1414984	C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)Oc3ncc(Br)cc3C1=O	8673	1
1754072	predicted	3.23988711647419	5.15963760439959	enhancer	molregno	1754072	FCCN(N=O)C(=O)N[C@@H]1CC[C@H](CC1)NC(=O)N(CCCl)N=O	9759	1
1869178	predicted	3.03367464347437	5.15960439927778	enhancer	molregno	1869178	OC1(CNC(=O)NCC2CCCN2Cc3ccccc3)CCC1	10605	1
555817	predicted	3.29030411915694	5.15959191738994	enhancer	molregno	555817	NNc1ccc(cn1)C(=O)NC2=NC(=O)N(C=C2)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O	364	1
1885468	predicted	3	5.1592560305408	enhancer	molregno	1885468	CC(=O)N1CCC(CC1)C(=O)NCCN2CCCCC2	10004	1
1867934	predicted	3.50225	5.15893670812813	enhancer	molregno	1867934	CCc1ccccc1CNC(=O)NCc2cnn(C)c2	10424	1
1915302	predicted	3.23791182908048	5.15884410705424	enhancer	molregno	1915302	CN1CCCC2(C1)CN(CCO2)c3ncc(C)cn3.OC(=O)C(F)(F)F	10597	1
545476	predicted	3	5.15839639464673	enhancer	molregno	545476	Cl.[O-][S+](Cc1ccccn1)c2ccc(Br)cc2	1709	1
1752555	predicted	3.3058790633406	5.15837753216086	enhancer	molregno	1752555	NC(Cc1cc(I)c(Oc2cccc(Cl)c2)c(I)c1)C(=O)O	1602	1
644994	predicted	3.19684797677964	5.15836391876651	enhancer	molregno	644994	NC(=N)NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](CN3C=CC(=O)NC3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	2979	1
1316657	predicted	3	5.15807030971363	enhancer	molregno	1316657	O=C1Nc2ccsc2C(=O)N1COCc3ccccc3	8184	1
1122885	predicted	3.56125	5.15787770652023	enhancer	molregno	1122885	CN1CCC2(CC1)CN(c3ccccc3C(F)(F)F)c4cc(Cl)ccc24.OC(=O)\C=C/C(=O)O	2213	1
14892	predicted	3	5.15774332979216	enhancer	molregno	14892	CCN1CCCC1CNC(=O)c2cc(N(C)S(=O)(=O)N(C)C)c(Cl)cc2OC	2119	1
1730230	predicted	3	5.1575575533489	enhancer	molregno	1730230	CCCCN(CCCC)CC(O)c1cc(nc2ccc(OC)cc12)c3ccccc3	9601	1
1295142	predicted	3.11880927771128	5.15681685254249	enhancer	molregno	1295142	OC(=O)C1=CC(=O)c2[nH]c3ccccc3c2S1	8348	1
1583492	predicted	3.09256714551855	5.15640518077412	enhancer	molregno	1583492	Brc1ccc(cc1)\N=C\c2c(nc3sc(nn23)c4ccc5OCOc5c4)c6ccccc6	5362	1
151585	predicted	3.03367464347437	5.15639147675974	enhancer	molregno	151585	O=C(N[C@@H](CCc1ccccc1)\C=C\S(=O)(=O)Cc2ccccc2)[C@H](Cc3ccccc3)NC(=O)N4CCOCC4	1258	1
1732947	predicted	4.04079909097829	5.15638876263651	both	molregno	1732947	C[C@H](NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)O	506	1
1888908	predicted	3.05290739610867	5.15624187064171	enhancer	molregno	1888908	Cn1ccnc1C2CCN(CC2)S(=O)(=O)c3ccc4NC(=O)Nc4c3	10544	1
1885722	predicted	3.11880927771128	5.15609782110059	enhancer	molregno	1885722	Fc1ccccc1CC(=O)N2CCN(CC2)C(=O)c3cocc3	5832	1
1758373	predicted	3	5.15522430406777	enhancer	molregno	1758373	CN1CCC(CC1)C2=CC(=O)NO2	9824	1
1583853	predicted	3.13319660691813	5.15520810557751	enhancer	molregno	1583853	CCN(CC)[N+](=NOCOC(=O)c1ccccc1O)[O-]	9345	1
330878	predicted	3.18753063169585	5.1551448146426	enhancer	molregno	330878	CN(C)c1ccc(cc1)C2CC(=NN2c3ccccc3)c4ccc(C)cc4	2558	1
417302	predicted	3	5.15499835655926	enhancer	molregno	417302	Cn1cnc(c1\C=C\2/Oc3ccccc3C2=O)[N+](=O)[O-]	3140	1
258321	predicted	3	5.15489898062127	enhancer	molregno	258321	CCCC(C)O[C@@H]1C2C[C@H](OC(=O)c3occc3)[C@]4(C)[C@@H](OC(=O)C)[C@H](C[C@](C)(O)C14OC2(C)C)OC(=O)C	381	1
1420551	predicted	3	5.15455726068121	enhancer	molregno	1420551	COc1c2OCOc2cc3[C@H]([C@H]([C@@H]4COC(=O)[C@@H]4c13)C(=O)N5CCCCC5)c6ccc7OCOc7c6	8738	1
1855752	predicted	3	5.15416326887151	enhancer	molregno	1855752	OC(CN1CCN(CC1)S(=O)(=O)c2cccnc2)c3cccs3	10152	1
1610106	predicted	3	5.15386351461331	enhancer	molregno	1610106	CCOc1ccccc1\C=N\NC(=O)Cn2nnnc2c3ccc4OCOc4c3	9438	1
1610102	predicted	3	5.15386351461331	enhancer	molregno	1610102	CCOc1ccc(\C=N\NC(=O)Cn2nnnc2c3ccc4OCOc4c3)cc1	9438	1
1491916	predicted	3.05290739610867	5.1537600496976	enhancer	molregno	1491916	Brc1ccc2cc3c4ccccc4[nH]c3nc2c1	284	1
1324018	predicted	3.01143937264017	5.15371197539617	enhancer	molregno	1324018	COc1cc2C(N3C(CCC3=O)C(=O)c2c(O)c1O)c4cccc5ccccc45	8151	1
1291178	predicted	3.24565647598264	5.15369267289503	enhancer	molregno	1291178	Br.CC1CCCCN1CC(=O)c2ccc3Oc4ccccc4Sc3c2	8201	1
1288386	predicted	3.1438146239842	5.15317567008609	enhancer	molregno	1288386	CCOC(=O)NNC(=O)NCc1ccccc1CNC(=O)NNC(=O)OCC	8324	1
1326264	predicted	3.1438146239842	5.15317567008609	enhancer	molregno	1326264	CCOC(=O)NNC(=O)NCc1cccc(CNC(=O)NNC(=O)OCC)c1	8324	1
1237023	predicted	3	5.15232684963684	enhancer	molregno	1237023	Cc1cc[n+](C)c2ccccc12	1801	1
1907439	predicted	3.32240788726601	5.15229749180015	enhancer	molregno	1907439	CCc1[nH]ncc1C(=O)N2CCCC(C2)n3ccnc3C	10317	1
1251454	predicted	4.40232464347437	5.15208112710459	both	molregno	1251454	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n2cnc3C(=N)N(N)NC(=O)c23	364	1
380776	predicted	3	5.1512492877379	enhancer	molregno	380776	CN1C2=NC(=NC(=O)C2=Cc3ccccc13)N4CCOCC4	2903	1
1887095	predicted	3.1191460076283	5.15083753263251	enhancer	molregno	1887095	Cc1cccc(n1)C(=O)N2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2	10350	1
1858439	predicted	3.05092830409832	5.15083753263251	enhancer	molregno	1858439	CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c3ccc(C)nc3	10350	1
1858207	predicted	3.05092830409832	5.15083753263251	enhancer	molregno	1858207	COCCN1CCC2(CC1)CN(Cc3cccc(C)n3)C(=O)CO2	10267	1
1295276	predicted	3.09256714551854	5.15075067476886	enhancer	molregno	1295276	CCCN1C(=O)N2N=C3N(N=C2C1=O)C(=O)N(CCC)C3=O	8342	1
1478907	predicted	3	5.15070962028247	enhancer	molregno	1478907	Cc1nn(c(Cl)c1\C=C\C2=Cc3c(C#N)c(sc3C(C)(C)C2)N4[C@@H]([C@H](Oc5ccc(Cl)cc5Cl)C4=O)c6ccc(Cl)c(Cl)c6)c7ccccc7	8942	1
1167684	predicted	3	5.15068499027678	enhancer	molregno	1167684	C(Cc1c[nH]c2ccccc12)Sc3ccc[nH]3	5114	1
1747199	predicted	3.30010054327356	5.15056377171544	enhancer	molregno	1747199	CC(C)Nc1nc(NC(C)(C)C)c2ccccc2n1	1782	1
1862620	predicted	3	5.15017531585099	enhancer	molregno	1862620	CN(CC1(O)CCCN(C1)c2cc(C)nc3ccncc23)C(=O)CCN	10663	1
1826162	predicted	3	5.1500691591877	enhancer	molregno	1826162	NC(CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C#N	67	1
1866210	predicted	3.04360602492206	5.15006469369321	enhancer	molregno	1866210	Cn1ccc(n1)C(=O)N2CCC(Cc3cccc4ncccc34)CC2	10116	1
1862791	predicted	3.01683732173718	5.15006469369321	enhancer	molregno	1862791	Cn1ccc(n1)C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2	10116	1
570370	predicted	3	5.14998223593624	enhancer	molregno	570370	COc1cc(OC)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccnc2c1	3991	1
1529966	predicted	3	5.14954044968792	enhancer	molregno	1529966	[I-].C[N+](C)(C)c1ccc(cc1)c2ccc3c(cccc3c2)c4ccc(cc4)c5ccccc5	9152	1
1529964	predicted	3	5.14954044968792	enhancer	molregno	1529964	[I-].C[N+](C)(C)c1ccc(cc1)c2ccc3c(cccc3c2)c4cccc(c4)c5ccccc5	9152	1
1529971	predicted	3	5.14954044968792	enhancer	molregno	1529971	[I-].C[N+](C)(C)c1cccc(c1)c2ccc3c(cccc3c2)c4ccc(cc4)c5ccccc5	9152	1
1529968	predicted	3	5.14954044968792	enhancer	molregno	1529968	[I-].C[N+](C)(C)c1cccc(c1)c2ccc3c(cccc3c2)c4cccc(c4)c5ccccc5	9152	1
113484	predicted	3	5.14943470582608	enhancer	molregno	113484	C[N+]1(C)CCC(CC1)c2ccccc2	1828	1
369597	predicted	3.11497822506325	5.14926925620083	enhancer	molregno	369597	CCCCOc1ccc(CC(C)(C)C)cc1S(=O)(=O)NCCCNCCCCNCCCN	2812	1
260278	predicted	3.02300066962833	5.14916903581473	enhancer	molregno	260278	CC(C)CC[C@@H]1S[C@H](CCC(C)C)S[C@H](CCC(C)C)S1	2151	1
1525497	predicted	3.19684797677964	5.14916870559302	enhancer	molregno	1525497	NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCNC(=N)N	650	1
468579	predicted	3.19684797677964	5.14916870559302	enhancer	molregno	468579	NCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C=O	2578	1
1525494	predicted	3	5.14916870559302	enhancer	molregno	1525494	NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1)C(=O)NCCCCNC(=N)N	2578	1
558537	predicted	3.11258201953293	5.1490992745001	enhancer	drug	SIMPLEXIN C	CCCC(=O)O[C@H]1[C@H](C(C)C)[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(=O)CCC)OC(=O)C)[C@H]2[C@](C)(O)[C@@H]1OC(=O)C	381	1
1162518	predicted	3.14745638372774	5.1490992745001	enhancer	molregno	1162518	C[C@@H](CCCCC(=O)OCCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)O[C@@H]5O[C@@H](C)[C@H](O)C[C@H]5O	381	1
1162524	predicted	3.23695549708373	5.1490992745001	enhancer	molregno	1162524	C[C@H](CCCCCOC(=O)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)O[C@@H]5O[C@@H](C)[C@H](O)C[C@H]5O	381	1
1162517	predicted	3	5.1490992745001	enhancer	molregno	1162517	C[C@@H](CCCCC(=O)OCC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)O[C@@H]5O[C@@H](C)[C@H](O)C[C@H]5O	381	1
1162525	predicted	3.14745638372774	5.1490992745001	enhancer	molregno	1162525	C[C@H](CCCCCO)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1OC(=O)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4	381	1
559689	predicted	3.14024853127335	5.14903412231121	enhancer	molregno	559689	NC1=NC2=C(NNN2CCOCP(=O)(O)O)C(=O)N1	3801	1
1480878	predicted	3.27196134647051	5.14861957457521	enhancer	molregno	1480878	NC(=O)Nc1ccc2c(cc(nc2c1)c3ccccc3)C(=O)O	8943	1
1537446	predicted	3.15072690614089	5.14821786168589	enhancer	molregno	1537446	CC1(CN(CC(=O)N1CCCn2ccnc2)S(=O)(=O)C)C(=O)NCc3ccccc3	9191	1
1319211	predicted	3.0068636235841	5.14817080789309	enhancer	molregno	1319211	COc1ccc(cc1)C2C3=C(COC3=O)OC(C)(C)Oc4cc5OCOc5cc24	8107	1
381683	predicted	3.09256714551855	5.14758130955688	enhancer	molregno	381683	CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N	2889	1
1605512	predicted	3.07639245614749	5.14757165894682	enhancer	molregno	1605512	CCOP(=O)(OCC)C(O)CCn1cc(CN2C=CC=CC2=O)nn1	9405	1
510442	predicted	3.0344400422685	5.1471926997212	enhancer	molregno	510442	COc1ccc(cc1)C(=O)Nc2nc(C)c(C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)s2	3356	1
1423141	predicted	3	5.14673472632604	enhancer	drug	DIAPOROL G	CC1=C(CO)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1=O	8748	1
617444	predicted	3	5.14673472632604	enhancer	drug	DEOXYUVIDIN B	CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO	4305	1
1207356	predicted	3	5.14615359998073	enhancer	molregno	1207356	COc1ccc(cc1C)c2ccc(C3C4C=CCC(C)C4C(=O)N3Cc5ccccc5)c(F)c2	5579	1
1539469	predicted	3	5.14575074398297	enhancer	molregno	1539469	CCc1nc2ccc(cn2c1N(C)Cc3cccs3)C(=O)NCCc4ccccn4	9170	1
131631	predicted	3.19674980129347	5.14562266941886	enhancer	molregno	131631	COc1ccc2C(=C(C(=O)Oc2c1)S(=O)(=O)c3ccc(Cl)cc3)O	2268	1
2077639	predicted	3	5.14546428309839	enhancer	molregno	2077639	C[C@]12CC[C@H](O)[C@](C)([C@@H]1C[C@H](O)c3cc4[nH]c5ccccc5c4cc23)C(=O)O	11501	1
1919136	predicted	3.07784270725055	5.14537689062011	enhancer	molregno	1919136	CN1CC(=O)N(CC12CCN(C2)C(=O)c3cc(C)n[nH]3)c4cccnc4.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10292	1
818666	predicted	3.05260393077616	5.14451473463967	enhancer	molregno	818666	CCOC(=O)c1ccccc1NC(=O)c2c3CN(C4CCCCC4)C(=O)c3nc5ccccc25	6988	1
88775	predicted	3.19221529365335	5.14418712890973	enhancer	molregno	88775	CC[C@H](NC(=O)[C@H](Cc1ccc(cc1)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)NC(=O)C)C(=O)N(C)CCCC2CCCCC2	323	1
365939	predicted	3.67944980411923	5.14376192559949	enhancer	molregno	365939	[K+].OC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NC(=O)CCC=C)[C@@H](OS(=O)(=O)[O-])[C@@H]1O	2800	1
366071	predicted	3.67944980411923	5.14376192559949	enhancer	molregno	366071	[K+].O[C@H]1[C@H](O)[C@@H](NC(=O)CCC=C)[C@@H](OCCc2ccccc2)O[C@@H]1COS(=O)(=O)[O-]	2800	1
1275435	predicted	3	5.14363142247101	enhancer	molregno	1275435	CCc1ccc(cc1)C2N(CCc3c[nH]c4ccccc34)C(=O)C(=C2C(=O)c5cccc6ccccc56)O	6442	1
1549302	predicted	3	5.14352022839322	enhancer	molregno	1549302	CC1(C)C[C@H](O)C(C)(C)[C@@H](O)C1	8235	1
687988	predicted	3.20259814418672	5.14324713956515	enhancer	molregno	687988	CN1C(CNc2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNC3=C1C(=O)N=C(N)N3	356	1
1753254	predicted	3.19684797677964	5.14324713956515	enhancer	molregno	1753254	NC1=NC(=O)C2=C(NCC(=N2)CCNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N1	21	1
41551	predicted	3.35462370694166	5.14324713956515	enhancer	molregno	41551	Nc1nc(O)c2NC(CCN[C@@H]3CC[C@@H](CC3)C(=O)NC(CCC(=O)O)C(=O)O)CNc2n1	732	1
41991	predicted	3.19684797677964	5.14324713956515	enhancer	molregno	41991	Nc1nc(O)c2N=C(CCN[C@@H]3CC[C@@H](CC3)C(=O)NC(CCC(=O)O)C(=O)O)CNc2n1	732	1
1968946	predicted	3.04569716798171	5.14323940240597	enhancer	molregno	1968946	CC(C)(C)\N=C(/NCc1nc(Cl)cnc1N)\Nc2ccccc2	10861	1
1761358	predicted	3.05290739610867	5.14296008476049	enhancer	molregno	1761358	Nc1nc2cccnc2c3ccccc13	8477	1
218517	predicted	3	5.14248810161587	enhancer	molregno	218517	COc1cc(cc(OC)c1OC)C2(O)N3CCN=C3c4ccccc24	25	1
1559719	predicted	3.11547542314769	5.14195383540008	enhancer	molregno	1559719	Cl.CCN(CCNC(=O)c1cnc2cc([125I])ccc2n1)Cc3cn(CCF)nn3	9194	1
1863131	predicted	3.14214667725663	5.1415361614459	enhancer	molregno	1863131	CN1CCN(CC1)C(=O)[C@@H]2CN(C)C[C@]23COc4ccc(F)cc4C3=O	10202	1
1897346	predicted	3	5.14113553729128	enhancer	molregno	1897346	Cc1nc(C)n(CCCNc2ncnc3onc(C)c23)n1	10646	1
1288575	predicted	3.2413094734352	5.14108890970863	enhancer	molregno	1288575	CC1(C)OP(=O)(O)C=C1Sc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]	8381	1
1445528	predicted	3.07639245614749	5.1408015306449	enhancer	molregno	1445528	Cc1ccc(cc1)S(=O)(=O)Nc2cccc3[nH]ncc23	1200	1
949654	predicted	3.03819622807374	5.13998440088611	enhancer	molregno	949654	CCOc1cccc(CNCCCSc2nnnn2C)c1	6266	1
1913543	predicted	3.58091257799169	5.13992422244387	enhancer	molregno	1913543	Cl.CNC(=O)N1CCC2(CC1)CNc3ccc(F)cc23	10655	1
1725547	predicted	3	5.13976686173076	enhancer	molregno	1725547	Fc1ccc(CN(CCBr)CCn2cnc3ccccc23)c(F)c1	9574	1
372394	predicted	3	5.13976524840157	enhancer	molregno	372394	O[C@H]1C[C@@H](Cn2cnc3c(Cl)ncnc23)c4ccccc14	2846	1
1532841	predicted	3.22770719772587	5.13976182497104	enhancer	molregno	1532841	Cc1nnc(SCC2=CC(=O)c3ccccc3N2)s1	9183	1
29977	predicted	3	5.13955253702125	enhancer	molregno	29977	CCc1ccc(cc1)[C@H]2[C@H]3CN(C)CC[C@H]3c4ccc(CC)cc24	2278	1
545796	predicted	4.00845940992923	5.13955253702125	both	molregno	545796	Cl.NCc1ccc2ccc3cccc4ccc1c2c34	1349	1
545796	predicted	4.00845940992923	5.13955253702125	both	molregno	545796	Cl.NCc1ccc2ccc3cccc4ccc1c2c34	1349	1
1890484	predicted	3.11880927771128	5.13924418301164	enhancer	molregno	1890484	CC(C)c1ccn(n1)C2(CCN(CC2)c3ccc(C)nn3)C(=O)O	10181	1
305442	predicted	3	5.13909816144574	enhancer	molregno	305442	COC1=CC(=O)c2c(OC)cc(OC)cc2C1=O	2380	1
116005	predicted	3.19899494607668	5.13904260610027	enhancer	molregno	116005	Cn1c(COP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)ncc1[N+](=O)[O-]	1999	1
1919568	predicted	3.1757855819233	5.13899972042693	enhancer	molregno	1919568	COCC(=O)N1CCC2(CC1)COCCN2CCN(C)C.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10308	1
1104013	predicted	3.06313906293257	5.13896338066484	enhancer	molregno	1104013	CN(C)c1ccc(cc1)C2N=C(Nc3oc4ccccc4n3)NC5=C2C(=O)CCC5	7336	1
509688	predicted	3.05145927859604	5.13880711380621	enhancer	molregno	509688	COc1ccccc1N2CCN(CCN3C(=O)C4Oc5ccccc5C4N(C)C3=O)CC2	3484	1
175836	predicted	3.03083404166768	5.13856215085836	enhancer	molregno	175836	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc3c4ccccc4nc5ccccc35	789	1
1323324	predicted	3	5.13833254017862	enhancer	molregno	1323324	CCC(=C(C#N)C#N)c1cc(OC)c(OC)c(OC)c1	7444	1
26341	predicted	3.39055330409832	5.13830951174098	enhancer	molregno	26341	CC(=O)NC[C@@H]1OC(=O)N2[C@H]1Cc3cc(ccc23)S(=O)(=O)NCc4ccccc4	1067	1
1299798	predicted	3	5.13825278515015	enhancer	molregno	1299798	COc1ccc(cc1)C2=NC3=C(NC(C2)c4ccccc4)N=C(NC3=O)SC	8279	1
1297681	predicted	3.075908065737	5.13815532753767	enhancer	molregno	1297681	FC(F)(F)C(=O)c1cc2C(=NCCNc2c3ccccc13)C(F)(F)F	8225	1
401648	predicted	3.05932791512503	5.13815532753766	enhancer	molregno	401648	Ic1ccc(cc1)C(=O)\C=C\c2nccs2	3027	1
91626	predicted	3.0853646631799	5.13767124539225	enhancer	molregno	91626	CC(=O)OCC(COC(=O)C)COn1cnc2cnc(N)nc12	1818	1
599235	predicted	3.17271236633351	5.13766715394331	enhancer	molregno	599235	CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO	650	1
229074	predicted	3.21939839997677	5.13740918566698	enhancer	molregno	229074	CN(Cc1cccc(c1)[N+](=O)[O-])N=O	1350	1
173781	predicted	3.05747245462028	5.13740918566698	enhancer	molregno	173781	CN(Cc1ccc(cc1)[N+](=O)[O-])N=O	618	1
243378	predicted	3.13083085062301	5.13709597408265	enhancer	molregno	243378	C(CN1CCOCC1)SC2Cc3ccccc3Oc4ccccc24	2161	1
1856526	predicted	3.03367464347437	5.13684003498168	enhancer	molregno	1856526	Cc1cncc(Oc2ccc(CO)cc2)n1	10301	1
1538802	predicted	3	5.13659505749692	enhancer	molregno	1538802	OC[C@H]1O[C@H](CC(=O)NCc2ccc(F)cc2)CC[C@@H]1NC(=O)c3ccc4OCOc4c3	9160	1
1172895	predicted	3.07393998049632	5.13561087517179	enhancer	molregno	1172895	CC(=O)N(Cc1ccc(OC(F)(F)F)cc1)[C@@H]2COc3nc(cn3C2)[N+](=O)[O-]	7619	1
1304930	predicted	3.13643540705996	5.13558376677773	enhancer	molregno	1304930	Cc1cn2c(\C=C/3\C(=O)Nc4ccccc34)c(nc2s1)c5ccccc5	8269	1
124878	predicted	3.14975407578292	5.13552947717245	enhancer	molregno	124878	CCCCCCCCCNC(=O)OC(C[N+](C)(C)C)CP(=O)(O)[O-]	1723	1
1626417	predicted	3.2381	5.13552947717245	enhancer	molregno	1626417	Fc1ccc(cc1)c2csc(Nc3ccc(Cl)cc3)n2	5505	1
973930	predicted	3.2593495389705	5.13552162268627	enhancer	molregno	973930	Oc1ccccc1c2nsnc2C(=O)N3CCCCC3	6728	1
1539866	predicted	3	5.13550045473979	enhancer	molregno	1539866	CC(C)c1ccc(Nc2nc(Nc3ccc(Cl)cc3)nc(n2)N4CCOCC4)cc1	7249	1
1595281	predicted	3.05149429630902	5.1351798474964	enhancer	molregno	1595281	COC1=CC(=CC(=O)C1=O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26	160	1
1309155	predicted	3	5.1350824896384	enhancer	molregno	1309155	CCOC(=O)C1(C[C@]23OCCC(=O)[C@H]2[C@H]4C(=O)OC(C)(C)O[C@@]34C1)C(=O)OCC	147	1
1891219	predicted	3.10914832564797	5.13467147402532	enhancer	molregno	1891219	CCCn1ncc(c1C)c2ccnc(NC3CC(C)(C)NC(C)(C)C3)n2	10294	1
515947	predicted	3.18753063169585	5.13463157919229	enhancer	molregno	515947	CC(C)(C)c1ccc(CN2CCn3nc(cc3C2=O)c4ccc(Cl)cc4)cc1	3526	1
1314893	predicted	3	5.13461235533813	enhancer	molregno	1314893	COc1ccc(CNC(=O)[C@H](Cc2ccc(O)cn2)NC(=O)C)cc1OC	8113	1
262768	predicted	3	5.13435043055861	enhancer	molregno	262768	CC(CCNS(=O)(=O)c1ccc(C)cc1)NCC(O)c2ccc(O)c(O)c2	379	1
310369	predicted	3.0215338845184	5.13418933007509	enhancer	molregno	310369	Clc1ccc2[nH]c(cc2c1)C(=O)N3CCOCC3	2415	1
1279161	predicted	3.00285984316004	5.13409285563456	enhancer	molregno	1279161	COc1ccc(CSCC=CSSCc2ccc(OC)cc2)cc1	8062	1
1293992	predicted	3.01683732173718	5.13346936835709	enhancer	molregno	1293992	CN(C1C(\C=C\c2ccccc2)N(C1=O)c3ccccc3)c4ccccc4	8093	1
1752480	predicted	3	5.13281617412818	enhancer	molregno	1752480	Cl.CN(C)CCCNc1ccnc2c1c(C)nn2C	9761	1
1486373	predicted	3.00047664052667	5.13278746414065	enhancer	drug	2-ETHYLFURAN	CCc1occc1	8980	1
1169464	predicted	3	5.13189108466677	enhancer	molregno	1169464	CCCCCOc1ccc(cc1)c2cc(C(=O)OC)c3cc(OC)ccc3n2	7569	1
1732945	predicted	3.15278491229497	5.13094680982724	enhancer	molregno	1732945	C[C@H](NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(=O)(O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)O	506	1
1462919	predicted	3	5.13045668131203	enhancer	molregno	1462919	COC(=O)c1cccc2nc3cc(ccc3nc12)C(=O)c4ccc(Cl)cc4Cl	8881	1
1790748	predicted	3.23259101796465	5.13035865215517	enhancer	molregno	1790748	Cn1cc(cn1)C2C=NN3C2N=C([C@@H]4CCCNC4)C(=C3N)Br	9882	1
1301042	predicted	3	5.13021183906005	enhancer	molregno	1301042	Cl.CCCCN[C@H]1C2C3CC4C5CC(C24)C1(C)C35	4435	1
1305087	predicted	3	5.13020027087311	enhancer	molregno	1305087	CC1C(N(C)C(C(C)C1(O)c2ccccc2)c3ccccc3)c4ccccc4	8154	1
1304161	predicted	3.33331612291398	5.13009311609533	enhancer	molregno	1304161	Cc1ccc2nc(NC(=O)\C(=N\NC(=O)N)\c3cc(C)cc(C)n3)sc2c1	8283	1
1500146	predicted	3.30689464017497	5.12943849443957	enhancer	molregno	1500146	CC1=CC(=O)Nc2cc(Nc3cnc(cn3)C(=O)O)ccc12	9036	1
642691	predicted	3.11799843127172	5.1291477974762	enhancer	molregno	642691	C1CNC(=NC1)c2ccc(cc2)c3cn4ccccc4n3	1914	1
1617795	predicted	3.23113665661791	5.12889282800025	enhancer	molregno	1617795	CCCCC\C=C/C\C=C/CCCCCCCCN[C@H](CO)Cc1ccc(O)cc1	9488	1
1736246	predicted	3	5.12883743106524	enhancer	molregno	1736246	COP(=O)(O)C(O)(c1ccc(Br)cc1)P(=O)(O)OC	9619	1
1897938	predicted	3	5.12877525908934	enhancer	molregno	1897938	Clc1ccc(CN2CCC(C2)C3CCN(Cc4cccnc4)CC3)cc1	10145	1
1837981	predicted	3.05290739610867	5.12861669467235	enhancer	molregno	1837981	OC(=O)[C@H](Cc1ccccc1)NC(=O)Nc2ccsc2C(=O)O	10047	1
1525643	predicted	3	5.12841044941308	enhancer	molregno	1525643	C(CCCCCn1c(nc(c2ccccc2)c1c3ccccc3)c4ccccc4)CCCCn5c(nc(c6ccccc6)c5c7ccccc7)c8ccccc8	1679	1
1525644	predicted	3	5.12841044941308	enhancer	molregno	1525644	C(CCCCn1c(nc(c2ccccc2)c1c3ccccc3)c4ccccc4)CCCCn5c(nc(c6ccccc6)c5c7ccccc7)c8ccccc8	1679	1
1525646	predicted	3	5.12841044941308	enhancer	molregno	1525646	C(CCCn1c(nc(c2ccccc2)c1c3ccccc3)c4ccccc4)CCCn5c(nc(c6ccccc6)c5c7ccccc7)c8ccccc8	1679	1
1525647	predicted	3	5.12841044941308	enhancer	molregno	1525647	C(CCCn1c(nc(c2ccccc2)c1c3ccccc3)c4ccccc4)CCn5c(nc(c6ccccc6)c5c7ccccc7)c8ccccc8	1679	1
1620615	predicted	3	5.12841044941308	enhancer	molregno	1620615	O(c1ccc(cc1)\N=C\c2c3ccccc3cc4ccccc24)c5ccc(cc5)\N=C\c6c7ccccc7cc8ccccc68	9489	1
1620612	predicted	3	5.12841044941308	enhancer	molregno	1620612	O(c1ccc(cc1)\N=C\c2cc3ccccc3c4ccccc24)c5ccc(cc5)\N=C\c6cc7ccccc7c8ccccc68	9489	1
191725	predicted	3.64025	5.12834986264954	enhancer	molregno	191725	Brc1ccc(cc1)C(=O)NNC(=O)c2ccccc2	2030	1
1890238	predicted	3.09303257442881	5.12793075370136	enhancer	molregno	1890238	COCCn1cnnc1CCn2ccnc2c3ccccc3Cl	10139	1
504670	predicted	3.18948770081176	5.12764038177399	enhancer	drug	CAUCANOLIDE B	CO[C@]1(OC(=O)C(=C1)C)[C@@H]([C@H]2OC(=O)C(=C2)CCC(=C(C)C)C(=O)\N=C\N(C)C)C(=C)C	3463	1
276663	predicted	3.2145132946795	5.12763381229959	enhancer	molregno	276663	OC(=O)Cc1ccc2C(=O)c3ccccc3Oc2c1CC(=O)O	572	1
551392	predicted	3.50778616042031	5.12750197369173	enhancer	molregno	551392	Cl.CCCNCc1ccc2ccc3cccc4ccc1c2c34	1361	1
545734	predicted	3.386181739391	5.12750197369173	enhancer	molregno	545734	Cl.C=CCNCc1ccc2ccc3cccc4ccc1c2c34	1338	1
546483	predicted	3.2413094734352	5.12741722957006	enhancer	molregno	546483	Cl.Cl.Cc1ccnc2CC(C\C(=N/N=C(N)N)\c12)c3ccncc3	823	1
551662	predicted	3.2413094734352	5.12741722957006	enhancer	molregno	551662	Cl.Cl.Cc1ccnc2CC(C\C(=N/N=C(N)N)\c12)c3ccccn3	823	1
1324862	predicted	3.08438806261562	5.12739796502964	enhancer	molregno	1324862	Cc1c(C(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-])[n+]([O-])c4cc(Cl)c(Cl)cc4[n+]1[O-]	4456	1
227209	predicted	3.82275	5.12725177275104	enhancer	molregno	227209	NC1C(O)C(O)C(O)OC1OC2C(O)C(O)C(O)C(O)C2O	349	1
244636	predicted	3	5.12711017763276	enhancer	drug	MOFAROTENE	C\C(=C/c1ccc(OCCN2CCOCC2)cc1)\c3ccc4c(c3)C(C)(C)CCC4(C)C	1716	1
1853411	predicted	3	5.12689143989248	enhancer	molregno	1853411	CN(C)[C@@H]1CO[C@H](CNC(=O)c2ccccc2)[C@H]1O	10384	1
1894099	predicted	3.04357322877336	5.12654172499986	enhancer	molregno	1894099	CCn1c(C)nnc1SCCNc2cc(ncn2)N3CCOCC3	10143	1
1917119	predicted	3	5.12645897723961	enhancer	molregno	1917119	CN1CCC2(COCc3cnc(nc23)N4CCOCC4)C1.OC(=O)C(F)(F)F	10420	1
1742877	predicted	3	5.12637267527335	enhancer	molregno	1742877	COc1ccc2CC3C(C)C(CCN3CC=C(C)C)(c4ccccc4)c2c1	242	1
360242	predicted	3.03936959535593	5.12620538463797	enhancer	molregno	360242	COC(=O)CCCCNC[C@@H](C)[C@H]1CC[C@H]2C3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C	2765	1
159776	predicted	3	5.12611052178757	enhancer	molregno	159776	CCc1nc(c2cc(OCC3CC3)cc(OCC4CC4)c2)c5cc(OCCO)c(OCCO)cc5n1	1661	1
1910675	predicted	3	5.12576660983662	enhancer	molregno	1910675	C(NC1CCc2ncnn2C1)c3onc(n3)c4ccccn4	10714	1
456078	predicted	3.35741357558768	5.12562907775936	enhancer	molregno	456078	COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](C)CC\C=C\c2c1	3543	1
1122889	predicted	3	5.12551789706149	enhancer	molregno	1122889	CN1CCC2(CC1)CN(c3ccccc3Cl)c4cc(Cl)ccc24.OC(=O)\C=C/C(=O)O	2213	1
218199	predicted	3.14839651154319	5.12534607623527	enhancer	molregno	218199	CN1CN=C(NCc2ccccc2)c3[nH]cnc13	609	1
29617	predicted	3	5.12529777342554	enhancer	molregno	29617	COc1ccc(cc1)[C@@H]2[C@@H](CCOc3ccc(I)cc3)C(=O)N2c4ccccc4	2270	1
290217	predicted	3.09680403582007	5.12516161984196	enhancer	molregno	290217	CC(C)(C)NC(=O)c1ccccc1SC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)N)NC(=O)c3ccccn3	267	1
1202416	predicted	3.23907968169332	5.12469159527158	enhancer	molregno	1202416	Cc1ccccc1c2occ(CN3CCC=CC3)n2	7730	1
6819	predicted	4.45305927771128	5.12435829500187	both	molregno	6819	CCOc1ccccc1NC(=O)C(CN(C)CC)N(C)CC	1646	1
213344	predicted	3.12484941235771	5.12424804726292	enhancer	molregno	213344	CCC12CCC3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C#C	1029	1
1748508	predicted	3.11258201953293	5.12388621336032	enhancer	molregno	1748508	CC1CC\C(=N\Nc2nc(cs2)c3ccc(F)cc3)\C1	8527	1
1165837	predicted	3.09842398838982	5.12380413982191	enhancer	molregno	1165837	COc1cc(ccc1O)C2Oc3cc(ccc3OC2CN)[C@H]4Oc5cccc(O)c5C(=O)[C@@H]4O	7562	1
33464	predicted	3.03287886595889	5.12375226217437	enhancer	molregno	33464	CN(C)C1=CC(=O)C=C/C/1=N/n2cccc2	1011	1
1272568	predicted	3	5.12371706645487	enhancer	molregno	1272568	CN1CCN(CC1)C(=O)c2nccnc2C(=O)O	7996	1
1272568	predicted	3	5.12371706645487	enhancer	molregno	1272568	CN1CCN(CC1)C(=O)c2nccnc2C(=O)O	7996	1
546252	predicted	3.35598606897561	5.12366772355907	enhancer	molregno	546252	Cl.CCCCCCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	1724	1
546252	predicted	3.35598606897561	5.12366772355907	enhancer	molregno	546252	Cl.CCCCCCCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1	1724	1
327608	predicted	3.09376531584793	5.12351649282537	enhancer	molregno	327608	NCCCC[C@H](COC(=O)N)NC(=O)CN(CCCCN)C(=O)OCCN	2532	1
608888	predicted	3.06632333477867	5.12312881655144	enhancer	molregno	608888	CC(C)N1CC2CN(CC(C1)C23SCCS3)C(C)C	361	1
646002	predicted	3	5.12308791448796	enhancer	molregno	646002	OCCSC1=C(SCCO)C(=O)N(C1=O)c2ccc(cc2)c3ccc(cc3)[N+](=O)[O-]	4414	1
476235	predicted	3	5.12303768987102	enhancer	molregno	476235	CCOC(=O)C[C@@H]1CC2=C([C@@H](COCc3ccccc3)O1)C(=O)c4ccccc4C2=O	3577	1
27482	predicted	3.66617714032792	5.12302395252627	enhancer	molregno	27482	NC(=O)NNC(=NCC(=O)O)NNC(=O)N	115	1
1908835	predicted	3.21939839997677	5.12271613242871	enhancer	molregno	1908835	C(C1CCCN1Cc2ccc(cc2)n3cccn3)n4cccn4	10690	1
1279165	predicted	3	5.12254801170487	enhancer	molregno	1279165	COc1ccc(CSCCCSSCc2ccc(OC)cc2)cc1	8061	1
1226998	actual	3	5.12240640009291	enhancer	molregno	1226998	COCCc1oc2cc(ccc2n1)C(=O)N3CCCCC3COC	7895	1
1204951	actual	3	5.12240640009291	enhancer	molregno	1204951	COc1ccc(NC(=O)CCc2ccc(OC)c(OC)c2)cn1	8699	1
1309653	predicted	3.11796510698219	5.12240640009291	enhancer	molregno	1309653	COc1ccc(cc1)P2(=S)OC(C)(C)C(C)(C)O2	8388	1
1858102	predicted	3.15435171584759	5.1220007007771	enhancer	molregno	1858102	Cc1nc(C)n(CC2CN(Cc3nccn3C2)S(=O)(=O)C)n1	10233	1
1920873	predicted	3	5.12197542280829	enhancer	molregno	1920873	COc1cccc(C(=O)N2CCOCC2CN(C)C)c1OC.OC=O	10199	1
1705703	predicted	3.82275	5.1217347107622	enhancer	molregno	1705703	Cl.Cl.NCC(CON)OC(=O)CCNc1nc(N)nc(N)n1	4468	1
1866807	predicted	3.60685	5.12156990637132	enhancer	molregno	1866807	CC(C)NC(=O)N1CCC(CC1)c2nnc3CNCCn23	10241	1
1410798	predicted	3.23918747942809	5.12147379263667	enhancer	molregno	1410798	Nc1ncnc2c1ncn2[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N[C@@H]4[C@@H](Cc5ccccc45)OC=O	97	1
218817	predicted	3	5.12137031613634	enhancer	molregno	218817	CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCC(=CC3)c4oncc4C(F)(F)F)c(F)c2	667	1
2061957	predicted	3.95735602492206	5.12137031613634	enhancer	molregno	2061957	COc1c(O)cc2cc3c4cc(O)c(O)cc4CC[n+]3cc2c1OC	2626	1
930109	predicted	3.00726767082034	5.12038749595609	enhancer	molregno	930109	C[N+]1(C)[C@@H]2C[C@H](C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4.[O-][N+](=O)[O-]	1008	1
1098787	predicted	3.04709186374682	5.12038749595609	enhancer	molregno	1098787	C[N+]1(C)C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4.[O-][N+](=O)[O-]	1008	1
1902459	predicted	3.90932711925017	5.12023241661433	enhancer	molregno	1902459	O[C@@H]1CN(CC[C@H]1c2ccc3ccccc3c2)C(=O)CCc4c[nH]cn4	10262	1
1207493	predicted	3	5.1200908572991	enhancer	molregno	1207493	CCOc1ccc(CNC(=O)c2ccc3nc(oc3c2)C(C)C)cc1	7824	1
1325109	predicted	3	5.11996994598166	enhancer	molregno	1325109	OC(=O)CSc1nnc(Cc2ccccc2)[nH]1	8413	1
877347	predicted	3.8339640755376	5.11988608241985	enhancer	molregno	877347	OC(=O)C(=Cc1ccc(cc1)c2ccccc2)C(=O)O	7029	1
1900	predicted	3.11880927771128	5.11984642628959	enhancer	molregno	1900	Cc1ccc2c(ccc3oc(cc23)[N+](=O)[O-])c1	1290	1
390727	predicted	3	5.11967555550842	enhancer	molregno	390727	OC(=O)C(Cc1ccc(O)cc1)NC(=O)\C=C\c2ccc(O)c(O)c2	2958	1
1306231	predicted	3	5.11963588179984	enhancer	molregno	1306231	O=C1C(=C(C(=C1c2ccccc2)c3ccc(Sc4ccc(cc4)C5=C(C(=O)C(=C5c6ccccc6)c7ccccc7)c8ccccc8)cc3)c9ccccc9)c%10ccccc%10	8345	1
1291403	predicted	3	5.11963588179984	enhancer	molregno	1291403	O=C1C(=C(C(=C1c2ccccc2)c3ccc(Cc4ccc(cc4)C5=C(C(=O)C(=C5c6ccccc6)c7ccccc7)c8ccccc8)cc3)c9ccccc9)c%10ccccc%10	8345	1
1290469	predicted	3	5.11963588179984	enhancer	molregno	1290469	O=C1C(=C(C(=C1c2ccccc2)c3ccc(cc3)c4ccc(cc4)C5=C(C(=O)C(=C5c6ccccc6)c7ccccc7)c8ccccc8)c9ccccc9)c%10ccccc%10	8345	1
1300437	predicted	3	5.11963588179984	enhancer	molregno	1300437	O=C1c2ccccc2\C(=N/c3ccc4ccccc4c3)\C1(C5=C(\C(=N\c6ccc7ccccc7c6)\c8ccccc58)c9ccccc9)c%10ccccc%10	8305	1
1314787	predicted	3.11880927771128	5.11963588179984	enhancer	molregno	1314787	CN1C2(C(=C(C(=O)c3ccccc3)C1(c4ccccc4)c5c(sc(c6ccccc6)c25)c7ccccc7)C(=O)c8ccccc8)c9ccccc9	8300	1
1301039	predicted	3.06166808333535	5.11963588179984	enhancer	molregno	1301039	O=C1\C(=C\2/C(C(=C(C2=O)c3ccccc3)c4ccccc4)c5ccccc5)\C(C(=C1c6ccccc6)c7ccccc7)c8ccccc8	8149	1
1319627	predicted	3.07784270725055	5.11963588179984	enhancer	molregno	1319627	O=C(CC(=S)CC(=O)C=P(c1ccccc1)(c2ccccc2)c3ccccc3)C=P(c4ccccc4)(c5ccccc5)c6ccccc6	8143	1
1303042	predicted	3.19221529365335	5.11953623644186	enhancer	molregno	1303042	O[C@]1(CCC[C@H]1NCc2ccccc2)C#Cc3ccc4OCOc4c3	8311	1
1488724	predicted	3	5.11948308193794	enhancer	drug	DIHYDROACTINIDIOLIDE	CC1(C)CCCC2(C)OC(=O)C=C12	8946	1
605569	predicted	3.03414586527196	5.11923735131182	enhancer	molregno	605569	OCCNc1ncnc2c1ncn2C3O[C@H](CO)[C@@H](O)[C@H]3O	67	1
1120566	predicted	3.0853646631799	5.11923735131182	enhancer	molregno	1120566	OCCNc1ncnc2c1ncn2[C@@H]3O[C@@H](CO)[C@H](O)[C@@H]3O	67	1
1236946	predicted	3.02390767767817	5.11909106685023	enhancer	molregno	1236946	CSc1ccc(\C=C\2/C=C(C(O)c3ccc(SC)cc3)c4ccccc24)cc1	7858	1
1314718	predicted	3	5.11897195945434	enhancer	molregno	1314718	CCN(CC)CCCNc1nc2ccccc2[n+]([O-])n1	8240	1
550629	predicted	3.06996017414851	5.11892257490336	enhancer	molregno	550629	Cl.CN(C)CCC(=O)N1C(C2CCCCC2)c3cccc4CCN(c5ccccc15)c34	454	1
252655	predicted	3.29142149002157	5.1186489064635	enhancer	molregno	252655	Nc1nc(cs1)c2c[nH]c(C=O)c2	1301	1
1051891	predicted	3.18651749569305	5.11864215427149	enhancer	molregno	1051891	COP1(=O)OC[C@H]2O[C@@H](n3cnc4c(NC5CCC5)nc(N)nc34)[C@](C)(F)[C@@H]2O1	3527	1
1875947	predicted	3.43075	5.11820655069129	enhancer	molregno	1875947	CCc1noc(CNc2c(F)cccc2n3cccn3)n1	10500	1
622376	predicted	3.18753063169585	5.11799034842143	enhancer	molregno	622376	CCCCN1C(=O)c2cc3c(cc2c4ccccc14)C(C)(C)CCC3(C)C	4320	1
1472980	predicted	3.01143937264017	5.11794959499507	enhancer	molregno	1472980	[Cl-].COc1ccc(NC(=O)C[n+]2cccc(c2)C(=O)Nc3ccccc3)cc1	8901	1
677697	predicted	3.1233361666707	5.11763155350336	enhancer	molregno	677697	Cl.C(CC(C1CCCCC1)C2CCCCC2)NC3CCCCC3	2106	1
1218131	predicted	3	5.11716189238207	enhancer	molregno	1218131	Cc1c2ccccc2cc[n+]1C	1801	1
190064	predicted	3.06996017414851	5.11697627839138	enhancer	molregno	190064	CN(C)CCN=C1c2ccccc2C3C(c4ccccc14)C3(F)F	705	1
1901774	predicted	3.71201768763827	5.1166255696774	enhancer	molregno	1901774	O=C(NCCN1CCNC1=O)c2cnc(nc2)c3cccnc3	10147	1
222272	predicted	3	5.11638213096448	enhancer	molregno	222272	OC1=C(O)C(=CC(=C(O)C1=O)c2ccc(O)cc2)c3ccc(O)cc3	496	1
1502185	predicted	3	5.11594155986677	enhancer	molregno	1502185	CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	1334	1
163765	predicted	3.88189805086087	5.11592415841824	enhancer	molregno	163765	CCCCCCCCCCCC(=O)NCCOP(=O)([O-])OCC[N+](C)(C)C	72	1
1868422	predicted	3.02314178637964	5.11589264387047	enhancer	molregno	1868422	CN1CCC(CC1)N(Cc2occc2)S(=O)(=O)c3ccc(Cl)cc3	10495	1
1892398	predicted	3.18421831509436	5.11586830573874	enhancer	molregno	1892398	COc1ccccc1OCCCc2cccc(n2)C#N	10477	1
276846	predicted	3.19911642898291	5.11571227934377	enhancer	molregno	276846	C[C@H]1CN2C(=O)Nc3ccc(N)c(CN1CC4CC4)c23	1147	1
551024	predicted	3.22821245607028	5.11553120333407	enhancer	molregno	551024	Cl.CCN(CC)CCOC(=O)c1ccc2N=C3C=CC(=CN3C(=O)c2c1)C(C)C	659	1
522121	predicted	3	5.11547453445143	enhancer	molregno	522121	C[C@H](C[C@H](OC(=O)COC(=O)C)[C@@H](OC(=O)COC(=O)C)C(C)(C)O)[C@]12CC[C@]3(C)[C@@]4(C)CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4[C@H](C[C@]13O2)OC(=O)COC(=O)C	147	1
454241	predicted	3.09948500216801	5.11472139594438	enhancer	drug	ASTRAHYGRONE	C[C@H]([C@@H]1CC[C@H](C)C(=O)O1)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC4	147	1
975559	predicted	3	5.11408075895104	enhancer	molregno	975559	CC(=O)c1nn(nc1Nc2ccc(C)cc2)c3ccc(OC(F)(F)F)cc3	6838	1
338589	predicted	3.29367868255672	5.11381973551952	enhancer	molregno	338589	CC1(C)CCC[C@@]2(C)[C@H]1CCc3cc(OCc4ccccc4F)c(O)cc23	2606	1
1786507	predicted	3.4222915785116	5.11369411553383	enhancer	molregno	1786507	Cc1nn(c2CC(C)(C)CC(=O)c12)c3ccccc3	9880	1
1874328	predicted	3	5.11318043668267	enhancer	molregno	1874328	COc1cccc(c1)C(=O)NCc2ccccc2S(=O)(=O)N(C)CCO	10245	1
1320635	predicted	3.18207424039506	5.11270253204288	enhancer	molregno	1320635	CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC[C@]4(C)Oc5c(C)cc(O)cc5C[C@H]34)C1(C)C	8097	1
1969583	predicted	3.2672148041041	5.11262659967357	enhancer	molregno	1969583	CC(C)C[C@H]1N=C(C)c2ccc(cc2N(Cc3ccncc3)C1=O)C(=O)O	10859	1
1962950	predicted	3.71575	5.11258816422071	enhancer	molregno	1962950	[Na+].[Na+].[Na+].[O-]C(=O)CN(Cc1ccc(C(=O)[O-])c(c1)C(=O)[O-])Cc2ccccc2C(F)(F)F	10838	1
90904	predicted	3	5.1125862648529	enhancer	molregno	90904	OC1C(O)C(Cn2ccnc2[N+](=O)[O-])OC(C1O)n3ccnc3[N+](=O)[O-]	364	1
1523363	predicted	3.32297892993878	5.11228599040822	enhancer	molregno	1523363	CCCCCCCCOCC#CCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]3OCO[C@@H]13	639	1
1318537	predicted	3	5.11188016435647	enhancer	molregno	1318537	O=S(=O)(N(CCC#N)c1ccc(\C=N\c2nc(cs2)c3ccccc3)cc1)c4ccccc4	8370	1
445326	predicted	3.09494746270952	5.11148118784148	enhancer	molregno	445326	COc1cc(O)c2C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(C)cc3C(=O)c2c1	2631	1
1920735	predicted	3.14745638372774	5.1112457775118	enhancer	molregno	1920735	Cc1nc[nH]c1CN(Cc2ccccc2)C3CC(C)(C)NC(C)(C)C3.OC(=O)CC(O)(CC(=O)O)C(=O)O	10238	1
522313	predicted	3.2247962341096	5.11098585092771	enhancer	molregno	522313	COc1ccc(Cc2nn3c(nnc3s2)c4ccccc4Cl)cc1	3442	1
1915920	predicted	3.06568300121828	5.11080616875433	enhancer	molregno	1915920	CC(C)NC(=O)N1CC(COc2cccnc2)Cn3ccnc3C1.OC(=O)C(F)(F)F	10269	1
320478	predicted	3	5.11070026361884	enhancer	molregno	320478	Clc1nc(c2occc2)c3ncn(c4ccccc4)c3n1	2494	1
703395	predicted	3.25851606011499	5.11048434698726	enhancer	molregno	703395	NC(=O)CN1CC(Cc2ccc(O)cc2)NC(=O)CCCCCC(=O)NC(CCCNC(=N)N)C1=O	1529	1
610513	predicted	3.0698964704194	5.11033805724204	enhancer	drug	Swietmanin H	COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C)[C@]2(O)C=C3[C@H](CC[C@@]4(C)[C@@H](OC(=O)C=C34)c5cocc5)[C@@]1(C)C2=O	458	1
1891719	predicted	3.0853646631799	5.11014948013301	enhancer	molregno	1891719	N[C@@H]1CCN(Cc2onc(c2)c3ccccc3OC(F)(F)F)C[C@H]1O	10407	1
258526	predicted	3	5.11006350734122	enhancer	molregno	258526	CC1(Cn2cnc3c(S)ncnc23)CC(=C)C(=O)O1	932	1
1068012	predicted	3	5.10998437640126	enhancer	molregno	1068012	CCOC(=O)C1=C(N)Oc2cc(ccc2C1c3ccc(Br)cc3)N(CC)CC	7151	1
1118376	predicted	3.12459871743097	5.10989651062067	enhancer	molregno	1118376	COc1ccccc1N2CCN(CC(O)CN3C(=O)N(CC(=O)O)C(=O)C3(c4ccccc4)c5ccccc5)CC2	7139	1
1308780	predicted	3.16519626150268	5.10957498291772	enhancer	molregno	1308780	CCOC(=O)C1C2CCC(C2)C1(CCl)C(=O)OCC	7856	1
1357427	predicted	3	5.10947541551848	enhancer	molregno	1357427	Cl.CNCc1cc(c2ccccc2)n(c1)S(=O)(=O)c3cccc(OC)c3	8603	1
1225386	predicted	3.09989703468853	5.10941262089825	enhancer	molregno	1225386	CCN1C[C@@H]2[C@H]3[C@H](C(=O)N(Cc4ccccc4)C3=O)[C@@](CC)(N2/C/1=N/C5CCCCC5)C(=O)OC.OC(=O)C(F)(F)F	2096	1
1290856	predicted	3.07784270725055	5.10941262089825	enhancer	molregno	1290856	COC1OC(CO)C(O)C(NC(=O)N(C)N=O)C1O	8364	1
1883390	predicted	3.70225	5.10931486398323	enhancer	molregno	1883390	Cc1cc(F)ccc1N2CCCC(C2)NC(=O)CCCn3ccnc3	10471	1
1317364	predicted	3.66525	5.1092644779842	enhancer	molregno	1317364	Brc1cccc(c1)C2ON=C(N2C34CC5CC(CC(C5)C3)C4)c6ccccc6	8328	1
1943458	predicted	3.0853646631799	5.10913836807101	enhancer	molregno	1943458	COC(=O)c1ccc(CN2C[C@@H]3[C@@H]([C@@H](CO)N3C(=O)C2)c4ccc(cc4)c5ccccc5F)cc1	10739	1
1628201	predicted	3.0068636235841	5.10913292346181	enhancer	molregno	1628201	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O	364	1
1173393	predicted	3.25871424292373	5.10874579920564	enhancer	molregno	1173393	[O-][N+](=O)c1ccc(cc1)n2cc(C=O)nn2	7624	1
1262012	predicted	3	5.10870722231773	enhancer	molregno	1262012	CCN(CC)P(=O)(CCl)OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])N2C=C(C)C(=O)NC2=O	612	1
936450	predicted	3	5.10851436975173	enhancer	molregno	936450	COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3NC(=O)CCCc3c2)cc1Cl	5701	1
197998	predicted	3.27396430081965	5.10848013859996	enhancer	molregno	197998	CCOC(=O)CP(=O)(OCC1OC(CC1N=[N+]=[N-])N2C=C(C)C(=O)NC2=O)OC3CCCCC3	612	1
6842	predicted	3.90934101796465	5.1080099887263	enhancer	molregno	6842	COC1(COc2ccccc2O1)C3=NC(C)CN3	933	1
1885954	predicted	3.25087075352123	5.1078683836888	enhancer	molregno	1885954	CCOc1nnc(CN(C)CC2CCCN2c3cccnn3)s1	10288	1
287240	predicted	3.12359046082969	5.10777951490047	enhancer	molregno	287240	CS(=O)(=O)c1ccc(cc1)c2ccccc2c3cncnc3	1506	1
1305004	predicted	3.13425576851787	5.10774592185475	enhancer	molregno	1305004	COc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@H]3COc2c1	8449	1
125738	predicted	3.01150033481416	5.10741771025818	enhancer	molregno	125738	CC(=O)OC[C@@H]1[C@H](C[C@H](OC(=O)C)[C@@]2(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C3=C(C)[C@H](C[C@@H]([C@@H](O)[C@H]12)C3(C)C)OC(=O)C)OC(=O)C	458	1
509992	predicted	3.4205	5.10723672401778	enhancer	molregno	509992	COc1ccccc1N2CCN(CCN3C(=NC4C(Nc5ccccc45)C3=O)C)CC2	3484	1
1070338	predicted	3.04119543704722	5.10716927978011	enhancer	molregno	1070338	COc1ccc(cc1)c2nc3cc(CO)ccc3[nH]2	1422	1
460076	predicted	3.07686017797421	5.10716719415331	enhancer	molregno	460076	CNc1nc(nc(N(C)C)c1[N+](=O)[O-])C#N	3686	1
523433	predicted	3.30696462025247	5.10688852620553	enhancer	molregno	523433	COc1cc(ccc1OCCN2CCOCC2)c3nc4N(C)C(=O)N(C)C(=O)c4[nH]3	3268	1
1295500	predicted	3.15278491229497	5.1066255298511	enhancer	molregno	1295500	COC1OC(C=C1)C(=O)[N+]2=Cc3[nH]c4ccccc4c3CC2	8409	1
1424469	predicted	3	5.10662248909439	enhancer	molregno	1424469	Fc1ccccc1c2oc(CNCc3occc3)cc2	7726	1
1729483	predicted	3.00457574905607	5.10653867853451	enhancer	molregno	1729483	CCCNC(=S)NS(=O)(=O)c1ccc(cc1)n2nc(cc2C)C(=O)O	9602	1
507523	predicted	3.12653526778196	5.10653867853451	enhancer	molregno	507523	CCOC(=O)CSc1oc(CSc2nc3nc(C)ccn3n2)nn1	3339	1
1296002	predicted	4.39389129724421	5.1063422404629	both	molregno	1296002	Oc1cc(cn2c3ccccc3nc12)c4ccc(cc4)[N+](=O)[O-]	8433	1
2056936	predicted	3.18278867192686	5.10575862683981	enhancer	molregno	2056936	CC(=CCC\C(=C\CNC(=O)CNC(c1ccc[nH]1)C(F)(F)F)\C)C	11376	1
28323	predicted	3.05533455335748	5.10560203234796	enhancer	molregno	28323	CN1C(=O)C2=C(OC(C2)C(C)(C)O)c3cc(ccc13)[N+](=O)[O-]	2171	1
1292797	predicted	3.24565647598264	5.10544188549886	enhancer	molregno	1292797	CC(=O)N1CCN(CCCCN2c3ccccc3Sc4cc(ccc24)N=[N+]=[N-])CC1	8171	1
142407	predicted	4.32972222222222	5.10510244606187	enhancer	molregno	142407	C[N+]1(CCOP(=O)([O-])OCCCCCCCCCCCCCCOC=C)CCOCC1	1959	1
1120862	predicted	3.32635633381258	5.10501650191685	enhancer	molregno	1120862	C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](N)C[C@@H]1\N=C(/N)\C(=O)O	2316	1
269415	predicted	3.14745638372774	5.10501650191685	enhancer	molregno	269415	NC(CCC\N=C(/N)\N[N+](=O)[O-])C(=O)N1CC(N)CC1C(=O)N	822	1
175809	predicted	3.11880927771128	5.10499246014275	enhancer	molregno	175809	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc3c4ccccc4nc5c(C)cccc35	789	1
1213649	actual	3	5.10473535052001	enhancer	molregno	1213649	Cc1ccc(cc1)S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCC3CCCO3	6605	1
732685	actual	3	5.10473535052001	enhancer	molregno	732685	Fc1cccc(Cl)c1C(N(C2CC2)C(=O)c3csnn3)C(=O)NC4CCCCC4	4912	1
1236598	actual	3	5.10473535052001	enhancer	molregno	1236598	O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)N2CCCCC2	7759	1
108280	predicted	4.21158327158588	5.10473535052001	enhancer	molregno	108280	CCC1=C(Cc2ccccc12)c3ccc(O)cc3	979	1
1917549	predicted	3.05629100976647	5.10435522644092	enhancer	molregno	1917549	Cc1nc(C)c2CCN(Cc3nccn3C)CCc2n1.OC(=O)C(F)(F)F	10474	1
709284	predicted	3.23259101796465	5.10417336686144	enhancer	molregno	709284	COc1cccc2c1oc3c(OC)c(OC)c4OCOc4c23	4581	1
607309	predicted	3.11880927771128	5.10356698900267	enhancer	molregno	607309	CC(CNc1nc(N)c2ncn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)c4ccccc4	67	1
606497	predicted	3.11880927771128	5.10356698900267	enhancer	molregno	606497	Cc1ccc(CCNc2nc(N)c3ncn(C4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cc1	67	1
1889100	predicted	3.05290739610867	5.10313434210816	enhancer	molregno	1889100	O=C(CN1CCOCC1)N2CCC3(CCCN(C4CCOCC4)C3=O)C2	10519	1
1470286	predicted	3.26597818646073	5.10307841332951	enhancer	molregno	1470286	CN1C(=O)C(C2=NN(C(C2)C3=COc4ccccc4C3=O)c5nc6ccccc6s5)C(=O)N(C)C1=O	8899	1
1863661	predicted	3.02300066962833	5.10307219248607	enhancer	molregno	1863661	CCCn1nc(C)c(CN(CCN(C)C)Cc2ccccn2)c1C	10271	1
617293	predicted	3	5.10294966988751	enhancer	molregno	617293	CN(C(=O)c1cnn2ccccc12)c3ccccc3Cl	4288	1
2076222	predicted	3.2023751428129	5.10290295674072	enhancer	molregno	2076222	CCCc1ccc(\C=N\NC(=N)N\N=C\c2ccc(CCC)cc2)cc1	11462	1
1536616	predicted	3	5.10281409931728	enhancer	molregno	1536616	COC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCc2ccc(OC)c(OC)c2)c1C	9180	1
603319	predicted	3	5.10272000652164	enhancer	molregno	603319	OC(=O)[C@@H]1CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C(=O)N4CCCC4	858	1
289627	predicted	3	5.10256666254985	enhancer	molregno	289627	O=S(=O)(Nc1ccccc1)NS(=O)(=O)Nc2ccccc2	1657	1
1291734	predicted	3.18433784007858	5.10225610133987	enhancer	molregno	1291734	CC(=O)O.CC(=O)OC(=C(C#N)C#N)c1nccnc1C(=O)C	8133	1
198079	predicted	3.22821245607028	5.10151140121973	enhancer	molregno	198079	CCOC(=O)CP(=O)(OCC)OCC1OC(CC1N=[N+]=[N-])N2C=C(C)C(=O)NC2=O	612	1
277631	predicted	3	5.10119658937135	enhancer	molregno	277631	CCCc1cc(c2cccccc12)S(=O)(=O)NCCc3ccc(OCC(=O)O)cc3	1176	1
1304482	predicted	3	5.1009493064376	enhancer	molregno	1304482	Cc1nn(C(=O)c2ccncc2)c3NC(=N)SC(c4ccc(cc4)[N+](=O)[O-])c13	8292	1
1734998	predicted	3.113303141453	5.1009491427594	enhancer	molregno	1734998	CCCS(=O)(=O)Nc1ccc(C)c(Nc2ccc3N=CN(C)C(=O)c3c2)c1	9629	1
1752552	predicted	3.23203252705299	5.10090504857927	enhancer	molregno	1752552	CC(C)c1cccc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)c1	1602	1
2077715	predicted	3.14180994733961	5.10065954421035	enhancer	molregno	2077715	Cl.Cl.CCOC(=O)N[C@@H](CN)C(=O)Nc1ccc2N=C(NC(=O)c2c1)N3CCNCC3	11491	1
402357	predicted	3.19684797677964	5.10041878083194	enhancer	molregno	402357	[O-][n+]1c(C(=O)c2ccc3ccccc3c2)c([n+]([O-])c4ccc(cc14)C(F)(F)F)C(F)(F)F	3041	1
402375	predicted	3.19684797677964	5.10041878083194	enhancer	molregno	402375	[O-][n+]1c(C(=O)c2ccc3ccccc3c2)c([n+]([O-])c4cc(ccc14)C(F)(F)F)C(F)(F)F	3041	1
1151691	predicted	3	5.10031886736831	enhancer	molregno	1151691	CCOC(=O)c1c(OC)cccc1C=CCCCCCCCCOC2CCCCO2	7505	1
1857101	predicted	3.06448534405098	5.09967657916909	enhancer	molregno	1857101	Cc1oc(C[C@@H]2COC[C@H]3CN(C[C@@H]23)C(=O)c4occc4)nn1	10223	1
1876896	predicted	3	5.09936562489328	enhancer	molregno	1876896	O=C(NCc1cocc1)NC2CCN(CC2)c3ncccn3	10633	1
1520060	predicted	3.22688614677246	5.09924693852726	enhancer	molregno	1520060	COC(=O)C1=CN(Cc2ccccc2)C=CC1c3ccc(C)cc3	9082	1
677589	predicted	3	5.09905993987972	enhancer	molregno	677589	Cl.CCOC1CCCN(CCCCOc2ccccc2\C=C\c3ccccc3)C1	2274	1
1893303	predicted	3.1135976903638	5.09888203194653	enhancer	molregno	1893303	Cc1oc(C)c(c1)C(=O)N2CCC(CCn3cccn3)CC2	10624	1
2029320	predicted	3.61425	5.0987737138602	enhancer	molregno	2029320	OC(=O)c1nc(oc1Cc2ccc(OP(=O)(O)O)cc2)c3ccccc3	10994	1
1527681	predicted	3.73563610407638	5.0987695798614	enhancer	molregno	1527681	CCc1[nH]c2nc(Sc3ccc4NC=C(C(=O)O)C(=O)c4c3)nc(N5CCC(N)C5)c2c1Cl	698	1
1756970	predicted	3.85175	5.09850693613477	enhancer	molregno	1756970	NC1=Nc2c(ncn2[C@@H]3O[C@@]4(CO)CCO[C@@H]3[C@@H]4O)C(=O)N1	364	1
1729763	predicted	3.14201022600963	5.0984512687346	enhancer	molregno	1729763	CCCN(CCC)CC(O)c1cc2cc(Cl)ccc2c3cc(Cl)ccc13	9601	1
1559227	predicted	3.09139433596343	5.09843848484194	enhancer	molregno	1559227	Fc1c(Cl)c(Nc2ccc(Cl)cc2)c(C#N)c(F)c1C#N	1498	1
1624882	predicted	3.24565647598264	5.09792896442515	enhancer	molregno	1624882	CCN(CC)CC(O)CN1C=Nc2sc(cc2C1=O)c3ccccc3	9511	1
1856655	predicted	3.03367464347437	5.09763938905097	enhancer	molregno	1856655	CC(C)NC(=O)N1CCC2(CC1)NC(=O)[C@H]3CN(C[C@@H]23)C(=O)N(C)C	507	1
1907708	predicted	3.14205249557857	5.09735953935197	enhancer	molregno	1907708	COc1ccc(cc1)c2noc(CN3CCCC3Cn4cccn4)n2	10131	1
1912131	predicted	3.14205249557857	5.09735953935197	enhancer	molregno	1912131	COc1ccccc1c2noc(CN3CCCC3Cn4cccn4)n2	10131	1
1897328	predicted	3.3195917939221	5.09716044192863	enhancer	molregno	1897328	CN(C)C(=O)N1CCC(CC1)C(=O)N2CCOC(CC3CCCCC3)C2	9505	1
1751486	predicted	3.00609747594142	5.09712284466372	enhancer	molregno	1751486	O[N+](=O)[O-].Clc1ccc(C(Cc2c(Cl)cccc2Cl)Cn3ccnc3)c(Cl)c1	9786	1
1307748	predicted	3.20183490987778	5.09710639573419	enhancer	molregno	1307748	CCN(CC)C1=C(C(=O)N2C=CSC2=C1OC(=O)C)C3=C(N(CC)CC)C(=C4SC=CN4C3=O)OC(=O)C	6087	1
1901523	predicted	3.07392897372665	5.09685581818102	enhancer	molregno	1901523	OC1CCN(CC1)C2CCN(Cc3cccc(Cn4cccn4)c3)CC2	10106	1
658001	predicted	3.13163903998606	5.09681052916522	enhancer	molregno	658001	C[N+]1(CCC(=O)Nc2ccc3c4ccc(NC(=O)CC[N+]5(C)CCOCC5)cc4C(=O)c3c2)CCOCC1	8939	1
782806	predicted	3.07489493236251	5.0965651243192	enhancer	molregno	782806	COc1cccc2C3C=CCC3C(Nc12)c4cccc5ccccc45	7316	1
1890374	predicted	3	5.09649414689231	enhancer	molregno	1890374	COCCN1CCCC(O)(CN2CCN(CC2)c3ccncc3C)C1=O	10179	1
1862924	predicted	3	5.09638937946171	enhancer	molregno	1862924	OC1(CN2CCOCC2)CCN(C1)S(=O)(=O)c3cn[nH]c3	10159	1
2070244	predicted	3.16121649315656	5.09624178181712	enhancer	molregno	2070244	COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)c(CNCCCN4CCOCC4)c(O)cc3O2	11431	1
1615978	predicted	3.22274508644348	5.09606157531493	enhancer	molregno	1615978	Oc1cccc(c1)N2CCN(CC2)c3nc4ccccc4c5ccccc35	788	1
317697	predicted	3	5.09597873215288	enhancer	molregno	317697	[O-][N+](=O)c1ccc(cc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc3ccc(cc3Cl)[N+](=O)[O-]	2477	1
1897213	predicted	3.0853646631799	5.09560704008113	enhancer	molregno	1897213	CN(C)CCNc1cc(c2ccccc2C(=O)N)c3cc[nH]c3n1	10484	1
592738	predicted	3.27511269984297	5.09535789726971	enhancer	molregno	592738	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c2cccc3c(cccc23)N(C)C)C(=O)O	4198	1
1364535	predicted	3.11250379696227	5.094969331193	enhancer	molregno	1364535	OS(=O)(=O)c1ccccc1\C=N\N=C\c2ccccc2S(=O)(=O)O	8642	1
613864	predicted	3.14787996099265	5.09421783512497	enhancer	molregno	613864	[Br-].[Br-].C(CCC[n+]1ccccc1)CCC[n+]2ccccc2	1401	1
1880229	predicted	3.88309270725055	5.09399449886562	enhancer	molregno	1880229	Cc1oc(nc1C(=O)NC2=NCCS2)c3ccccc3	2456	1
1751489	predicted	3.15308486313492	5.09357639224718	enhancer	molregno	1751489	COc1ccc(CC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1.O[N+](=O)[O-]	9786	1
2049247	predicted	3.08309114737641	5.09355816471366	enhancer	molregno	2049247	Oc1cccc(c1)c2cnc3ccc(nn23)c4ccc(F)cc4	11343	1
544941	predicted	3	5.09342006431394	enhancer	molregno	544941	Cl.Cl.CCCCCN1CCN(CC1)C(Cc2cccc(O)c2)c3ccccc3	1031	1
1753806	predicted	3.23259101796465	5.09315744318144	enhancer	molregno	1753806	Cl.C(NC1CC2CC3CC(C2)C1C3)c4ccccc4	9760	1
445794	predicted	3.00762624842678	5.09309515027129	enhancer	drug	VERRUCOSIDIN	COC1=C(C)C(=O)OC(=C1C)[C@]2(C)O[C@H]2\C(=C\C(=C\[C@]3(C)O[C@H](C)[C@@]4(C)O[C@@H]34)\C)\C	3318	1
1854298	predicted	3.0853646631799	5.09260716050066	enhancer	molregno	1854298	CO[C@@H]1CN(c2ccccc2)S(=O)(=O)[C@@]13CCN(Cc4ccccc4)C3	10522	1
1854308	predicted	3	5.09260716050066	enhancer	molregno	1854308	CO[C@H]1CN(c2ccccc2)S(=O)(=O)[C@@]13CCN(Cc4ccccc4)C3	10522	1
424654	predicted	3.04805382341334	5.09217389323464	enhancer	molregno	424654	C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc5ccccn5)c3)c12)C(=O)N6CCCC6	3178	1
466719	predicted	3.23358993733692	5.09141610745043	enhancer	molregno	466719	CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(nn2)C#Cc3ccccc3[N+](=O)[O-])O1	3611	1
1918527	predicted	3.12233275524758	5.09125891789592	enhancer	molregno	1918527	OC(=O)C(F)(F)F.C(N1CCc2ncc(Cn3cncn3)n2CC1)c4ccsc4	10370	1
1675541	predicted	4.33425	5.09115960776635	enhancer	molregno	1675541	CCCCC(CC)COP(=O)OCC(CC)CCCC	9545	1
1167045	predicted	3.03073415236973	5.09090275042321	enhancer	molregno	1167045	COC(=O)[C@]1(O)[C@H](O)CCC2=C1C(=O)c3c(O)cc(C)cc3O2	7575	1
1915286	predicted	3.1927615258096	5.09086524510882	enhancer	molregno	1915286	CN(C)Cc1nnc2CCN(CCn12)c3cnccn3.OC(=O)C(F)(F)F	10349	1
1622522	predicted	3.19794668271283	5.09038936799476	enhancer	molregno	1622522	C[C@@H]1OC2=C(C(=O)C3(O)C(C2)N4C(=O)[C@@]56SS[C@]4([C@@H]3O)C(=O)N5[C@H]7Nc8ccccc8C7(O)[C@H]6O)C1(C)C	754	1
1290596	predicted	3	5.0898889627959	enhancer	molregno	1290596	Cn1c2CN(CCCCN3CCc4c(C3=O)n(C)c5ccccc45)CCc2c6ccccc16	1727	1
582432	predicted	3.26807144641145	5.08978674477333	enhancer	drug	LYSOPHOSPHATIDYLCHOLINE	CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C	3786	1
1911715	predicted	3.03193052644141	5.08942725931076	enhancer	molregno	1911715	CCc1onc(CN(C2CCN(Cc3cnc(C)cn3)C2)C(=O)C)n1	10724	1
1324117	predicted	3.13447720819438	5.08873300182724	enhancer	molregno	1324117	CC1=NN(c2cccc(c2)S(=O)(=O)O)C3(C1)C(Cl)C(=O)N3c4nc5ccccc5s4	8166	1
1314728	predicted	3.13447720819438	5.08873300182724	enhancer	molregno	1314728	CC1=NN(c2ccc(cc2)S(=O)(=O)O)C3(C1)C(Cl)C(=O)N3c4nc5ccccc5s4	8166	1
206158	predicted	3.0601283415287	5.08862758432442	enhancer	molregno	206158	CC(C)CCNc1cc(O)nc(O)n1	1523	1
206159	predicted	3.1154386431685	5.08862758432442	enhancer	molregno	206159	CCCCCNc1cc(O)nc(O)n1	1466	1
1892017	predicted	3	5.08852106025391	enhancer	molregno	1892017	Cc1onc(c1)C(=O)N2CCC3=C(C2)N=C(NC3=O)c4ccncc4	10441	1
928	predicted	3.0734030379716	5.08791514455655	enhancer	molregno	928	[Br-].C[N+](C)(C)CCCOc1c2OC(=O)C=Cc2cc3ccoc13	1212	1
644740	predicted	3.15397448473306	5.08753318692138	enhancer	molregno	644740	Oc1ccc(cc1)n2cc(C=O)c(n2)c3cc(O)ccc3O	4425	1
1004491	actual	3	5.0871501757189	enhancer	molregno	1004491	COc1ccc(cc1OC)C(=O)NCCN2CCN(CC2)C(=O)c3ccc(OC)c(OC)c3	5328	1
786838	actual	3	5.0871501757189	enhancer	molregno	786838	CC(C)Cc1cc([nH]n1)C(=O)N2CCC(CC2)N3CCC(CC3)C(=O)N4CCCC4	5994	1
952573	actual	3	5.0871501757189	enhancer	molregno	952573	COc1ccc(NC(=O)NC(C)c2ccncc2)cc1OC	6623	1
1227547	actual	3	5.0871501757189	enhancer	molregno	1227547	O=C1C2C3CC(C=C3)C2C(=O)N1c4cccc5ccccc45	1991	1
329269	predicted	3	5.08683471292252	enhancer	molregno	329269	Nc1[nH]nc2nnc(c3ccc(cc3)[N+](=O)[O-])c(c4ccc(cc4)[N+](=O)[O-])c12	2547	1
89510	predicted	3.05484959999419	5.08682887088795	enhancer	molregno	89510	C[C@@H](N)C(=O)N[C@@H](CCC(=O)N)C(=O)Nc1ccc(CCOC2OC(C)C(O)C(O)C2O)cc1	819	1
600618	predicted	3	5.08656276544462	enhancer	molregno	600618	CCc1coc2C=C(OC(=O)c12)c3cc(OC)cc(OC)c3	4231	1
1325608	predicted	3.00285984316004	5.08636060639213	enhancer	molregno	1325608	Cc1cc(C)c(C(=O)c2nnc3ccccc3c2N)c(C)c1	8384	1
1887542	predicted	3.605	5.08601559679476	enhancer	molregno	1887542	CCC1=N[C@@]2(CC[C@@H]3CN(C[C@H]23)C(=O)NCC4CCCCC4)C(=O)N1	10224	1
1888871	predicted	3.16312815077426	5.08537916744733	enhancer	molregno	1888871	CC(C)CCN1CCNC(=O)C1CC(=O)NCCc2ncccc2C	5740	1
1122477	predicted	3	5.08487823989442	enhancer	molregno	1122477	Cl.COC(=O)COc1ccc(OCCNCC(O)COc2ccc(Cl)cc2)cc1	1333	1
1122480	predicted	3	5.08487823989442	enhancer	molregno	1122480	Cl.COC(=O)COc1ccc(OCCNCC(O)COc2ccccc2Cl)cc1	1333	1
644992	predicted	3.09376531584793	5.08478362567859	enhancer	molregno	644992	NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](CN3C=CC(=O)NC3=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O	2979	1
90487	predicted	3.04628357275927	5.08472096703217	enhancer	molregno	90487	C[C@H](N1CC[C@H](NC(=O)OCc2ccccc2)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)COc3cc(nn3c4ccccc4)C(F)(F)F	153	1
2085599	predicted	3.16816026640342	5.08439052647758	enhancer	molregno	2085599	CCOC(=O)[C@H]1[C@@H]([C@@H](CN(Cc2ccccc2)C1=O)ON3C(C)(C)CCCC3(C)C)c4ccc(C)cc4	11571	1
1890382	predicted	3.21692275454958	5.08429942268038	enhancer	molregno	1890382	O=C1CC(CN1c2ccccc2)NCc3cnc(nc3)c4cccs4	10180	1
1751477	predicted	3.02364436708304	5.0842725995413	enhancer	molregno	1751477	O[N+](=O)[O-].Clc1ccc(CC(Cn2ccnc2)c3ccccc3Br)cc1	9786	1
101323	predicted	3.03367464347437	5.08411382722462	enhancer	molregno	101323	CCCCCCC(=O)c1ccc(O)c(c1)c2nc3cc(C)ccc3[nH]2	1385	1
1853450	predicted	3	5.08396028405441	enhancer	molregno	1853450	CN(C)[C@@H]1CO[C@H](CNC(=O)C2CCCC2)[C@H]1O	10385	1
1170625	predicted	3	5.08360512195794	enhancer	molregno	1170625	CN1CCN(CC1)c2ccc(\C=C\C(=O)CC(=O)\C=C\c3ccc(cc3)N4CCN(C)CC4)cc2	7594	1
1962764	predicted	3.01725050222125	5.08322083369127	enhancer	molregno	1962764	CC1=C2N(CCc3cc4OCOc4cc23)Cc5c6OCOc6ccc15	2240	1
1535610	predicted	3	5.08171766110716	enhancer	molregno	1535610	Clc1cccc(c1)C(=O)N2[C@H]3CCCC[C@H]3C4(CCCCC4)n5nc(nc25)c6occc6	9181	1
69896	predicted	3	5.08165867314794	enhancer	molregno	69896	CC(C)c1ccc2c(CCCC(=O)NS(=O)(=O)c3ccccc3)cc(C(=O)O)c2cc1	855	1
1964607	predicted	3	5.08159096279632	enhancer	molregno	1964607	Cc1ccc(cc1)c2nc3sc(C)nn3c2COCc4cn(Cc5ccc(F)cc5)nn4	10829	1
1964606	predicted	3	5.08159096279632	enhancer	molregno	1964606	Cc1ccc(cc1)c2nc3sc(C)nn3c2COCc4cn(Cc5ccccc5F)nn4	10829	1
1751631	predicted	3.03367464347437	5.08129327926821	enhancer	molregno	1751631	Cl.CN(C)CCCNc1c2ccccc2nc3c(C)cccc13	9762	1
451491	predicted	3.00861001056713	5.08121335800923	enhancer	molregno	451491	[Br-].O\N=C\c1ccc[n+](CCc2ccccc2)c1	3370	1
1918399	predicted	3.23259101796465	5.08117030732713	enhancer	molregno	1918399	CN1CC(=O)N(CC12CCN(C2)C(=O)c3cc(C)n[nH]3)c4ccsc4.OC(=O)C(F)(F)F	10292	1
1891979	predicted	3.00766688987611	5.08063367002924	enhancer	molregno	1891979	CCc1cc(nc(n1)N(C)C)N2CCC(CC2)N[C@@H]3CS(=O)(=O)C[C@H]3O	10440	1
156252	predicted	3.11999204251797	5.08050739933979	enhancer	molregno	156252	[O-][N+](=O)c1ccc(CCN2CCC(CC2)c3ccc(cc3)[N+](=O)[O-])cc1	2235	1
1865435	predicted	3.08239087409443	5.08026853842742	enhancer	molregno	1865435	Cc1ccc2OC3(CCN(CC3)C(=O)c4cnccn4)CNC(=O)c2c1	10602	1
1318578	predicted	3.16816026640342	5.08003107509774	enhancer	molregno	1318578	CCCCc1c2CCC\C(=C/c3ccccc3)\c2nc4c1CCc5cc6cc7CCc8c(CCCC)c9CCC\C(=C/c%10ccccc%10)\c9nc8c7nc6nc45	8349	1
1582279	predicted	3	5.08003107509774	enhancer	molregno	1582279	Fc1ccc(cc1)C(c2cn(c3ccc(Br)cc23)S(=O)(=O)c4ccc(F)cc4)c5cn(c6ccc(Br)cc56)S(=O)(=O)c7ccc(F)cc7	9339	1
1304885	predicted	3.06166808333535	5.08003107509774	enhancer	molregno	1304885	c1ccc(cc1)C2c3c(C(c4ccccc4)c5c2c(sc5c6ccccc6)c7ccccc7)c(sc3c8ccccc8)c9ccccc9	8285	1
1149835	predicted	3.54048072712691	5.08003107509774	enhancer	molregno	1149835	CCc1ccc2[nH]c3C(N(CCc3c2c1)C(=O)OCc4ccccc4)c5ccc(OCc6ccccc6)c(OCc7ccccc7)c5	4789	1
614346	predicted	3.17310978429427	5.08003107509774	enhancer	molregno	614346	O(c1ccc(cc1)c2nc3ccccc3c4cc5ccccc5n24)c6ccc(cc6)c7nc8ccccc8c9cc%10ccccc%10n79	4282	1
1158766	predicted	3	5.08003107509774	enhancer	molregno	1158766	O=C1Nc2ccccc2C1(c3cn(C\C=C\c4ccccc4)c5ccccc35)c6cn(C\C=C\c7ccccc7)c8ccccc68	7527	1
1444483	predicted	3	5.08003107509774	enhancer	molregno	1444483	CCCCc1nc(Cl)c(c2cc(nc3c4ccccc4C(=O)c23)c5ccc6sc7ccccc7c6c5)n1Cc8ccccc8	8861	1
1444482	predicted	3	5.08003107509774	enhancer	molregno	1444482	CCCCc1nc(Cl)c(c2cc(nc3c4ccccc4C(=O)c23)c5ccc6oc7ccccc7c6c5)n1Cc8ccccc8	8861	1
1574805	predicted	3.04360602492206	5.08003107509774	enhancer	molregno	1574805	C(c1ccc(cc1)c2ccccc2)n3cc(nn3)c4ccc(cc4)c5cn(Cc6ccc(cc6)c7ccccc7)nn5	9296	1
1178067	predicted	3	5.08003107509774	enhancer	molregno	1178067	Clc1ccc(Cn2cc(c3nsc(n3)c4cn(Cc5ccc(Cl)cc5)c6ccccc46)c7ccccc27)cc1	7660	1
592161	predicted	3.66935978429427	5.08003107509774	enhancer	drug	Ar4TBP	c1ccc(cc1)c2c3nc(c4ccccc34)c(c5ccccc5)c6[nH]c(c(c7ccccc7)c8nc(c(c9ccccc9)c%10[nH]c2c%11ccccc%10%11)c%12ccccc8%12)c%13ccccc6%13		1
1301265	predicted	3.66935978429427	5.08003107509774	enhancer	molregno	1301265	Clc1ccc(cc1)c2c3C=Cc(n3)c(c4ccc(Cl)cc4)c5ccc([nH]5)c(c6ccc(Cl)cc6)c7ccc(n7)c(c8C=Cc2[nH]8)c9ccc(Cl)cc9		1
1321709	predicted	3.57409270725055	5.08003107509774	enhancer	molregno	1321709	COc1ccc(cc1)c2cc3nc2c(c4C=Cc([nH]4)c(c5C=Cc(n5)c(c6ccccc6)c7ccc([nH]7)c3c8ccccc8)c9ccccc9)c%10ccccc%10		1
1317603	predicted	3.49625	5.08003107509774	enhancer	molregno	1317603	Clc1ccc(cc1)c2cc3nc2c(c4C=Cc([nH]4)c(c5C=Cc(n5)c(c6ccccc6)c7ccc([nH]7)c3c8ccccc8)c9ccccc9)c%10ccccc%10		1
1547554	predicted	3.66935978429427	5.08003107509774	enhancer	molregno	1547554	[Zn+2].C1=Cc2nc1c(c3C=Cc([n-]3)c(c4ccccc4)c5ccc(n5)c(c6ccccc6)c7ccc([n-]7)c2c8ccccc8)c9ccccc9		1
368964	predicted	3.67395991821993	5.08003107509774	enhancer	molregno	368964	C1=Cc2nc1c(c3C=Cc([nH]3)c(c4ccccc4)c5ccc(n5)c(c6ccccc6)c7ccc([nH]7)c2c8ccccc8)c9ccccc9		1
2073191	predicted	3.24104456941172	5.07974897193142	enhancer	molregno	2073191	CN1CCC(C(=O)c2cncc(c2)c3ccc(Cl)cc3)C1=O	11447	1
1150284	predicted	3.16816026640342	5.07962097633721	enhancer	molregno	1150284	Cc1nccn1c2nccc(n2)N3CCC(CCNS(=O)(=O)N)CC3	7509	1
455196	predicted	3.663	5.07897232874674	enhancer	molregno	455196	[O-][S+]1CCN(CC1)c2nnc(s2)c3oc(cc3)[N+](=O)[O-]	2517	1
1296683	predicted	3.02300066962833	5.07860633356839	enhancer	molregno	1296683	C\C(=N\NC(=O)N)\CC(=O)Nc1ccc(NC(=O)C\C(=N/NC(=O)N)\C)cc1	8246	1
1293851	predicted	3	5.07825576748689	enhancer	molregno	1293851	OC(=O)CSc1nnc([nH]1)c2ccccc2	8090	1
1920699	predicted	3.13731812349072	5.07787389958466	enhancer	molregno	1920699	COc1ccc(cc1)[C@@H]2CN(Cc3ccncc3)C[C@H]2c4cc[nH]n4.OC(=O)CC(O)(CC(=O)O)C(=O)O	10659	1
1494443	predicted	3.11258201953293	5.07776033817549	enhancer	molregno	1494443	COCCCC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@]3(OC(=O)C)[C@@H](O)CC[C@](C)(O)[C@]34OC(C)(C)[C@H]1[C@H]4OC(=O)C	743	1
91345	predicted	3.09468002898773	5.07740666220019	enhancer	molregno	91345	CC(C)CCCCCc1c(I)c(CCCCCC(C)C)c(I)c(CCCCCC(C)C)c1I	1938	1
81654	predicted	3	5.07726720144969	enhancer	molregno	81654	Cn1cc(C2=C(C(=O)NC2=O)c3ccc(Cl)cc3)c4ccccc14	2248	1
1201051	predicted	3.04688265792396	5.07703157155034	enhancer	molregno	1201051	CCOCCNCc1coc(n1)c2ccc(C)cc2	7695	1
648111	predicted	3.23084729233781	5.07691750627385	enhancer	molregno	648111	CCC1CCC2(N1)C3CC4CC(CC2C4)C3	4435	1
1198663	predicted	3.1704098527691	5.07650420687689	enhancer	molregno	1198663	CSc1ccc(Oc2nc(C)ccc2\C(=N\O)\N3CCCc4ccccc34)cc1C	7710	1
676184	predicted	3.03622751865549	5.07626384011838	enhancer	molregno	676184	[Br-].O=C1C[C@@H]2OCC=C3C[N+]4(CC#C)CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c7ccccc67	1186	1
1963590	predicted	3.06714456433464	5.0762504628873	enhancer	molregno	1963590	CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)c4cccs4)CCC[C@]23C)c1	8662	1
165064	predicted	3.12484941235771	5.07571310093758	enhancer	molregno	165064	Oc1c(CN2CCCC2)cc(cc1CN3CCCC3)C(=O)c4ccc(Cl)cc4	1720	1
165067	predicted	3.26567692981281	5.07534595372827	enhancer	molregno	165067	COc1cccc2C(CN3CCCC3)N(CCc12)C(=O)Cc4ccc(Cl)c(Cl)c4	1462	1
330929	predicted	3.7485	5.07511945525794	enhancer	molregno	330929	CN1C2CCC1[C@H](Cc3ccccc3)C(=O)[C@@H]2Cc4ccccc4	7	1
1949865	predicted	3.19991069786177	5.07461483891272	enhancer	molregno	1949865	Brc1ccc(cc1)c2onc(n2)c3ccc4nc[nH]c4c3	10760	1
1327593	predicted	3	5.0742766915846	enhancer	molregno	1327593	N#COc1ccc(Oc2ccc(OC#N)cc2)cc1	1457	1
1885047	predicted	3.00285984316004	5.07410287122534	enhancer	molregno	1885047	Cc1cnn(Cc2cc(F)ccc2F)c1NC(=O)NC3CC3	10135	1
547901	predicted	3	5.07402019034446	enhancer	molregno	547901	Cl.COc1ccccc1OCC2SCCN2C(=O)CC(=O)N3CCN(Cc4ccccc4)CC3	1136	1
547901	predicted	3	5.07402019034446	enhancer	molregno	547901	Cl.COc1ccccc1OCC2SCCN2C(=O)CC(=O)N3CCN(Cc4ccccc4)CC3	1136	1
1917960	predicted	3	5.07370503463974	enhancer	molregno	1917960	CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc3cc(C)on3)C2.OC(=O)C(F)(F)F	10153	1
572134	predicted	3.10310000261327	5.07322096322908	enhancer	molregno	572134	Cc1ccc(cc1)N2CCN(CCCN3C=C(C=C(N)C3=O)c4ccncc4)CC2	4004	1
268677	predicted	3	5.07286841921418	enhancer	molregno	268677	NC1=NC(CCN1)c2ccccc2	1414	1
1825859	predicted	3.13163903998606	5.07286809911515	enhancer	molregno	1825859	[Cl-].[Cl-].CC1=C(CC(=C(C)N1)C(=O)NNC(=O)C[N+](C)(C)C)C(=O)NNC(=O)C[N+](C)(C)C	8116	1
1519110	predicted	3.03367464347437	5.07280869883654	enhancer	molregno	1519110	CN1C(=O)c2cc(\C=C\C#N)ccc2C3=C1c4ccccc4C3=O	2263	1
1532986	predicted	3.2404540017017	5.07230199620602	enhancer	molregno	1532986	O=C1N(Cc2ccc3OCOc3c2)C(c4ccccc14)c5nnnn5c6ccc7OCCOc7c6	8684	1
1918989	predicted	3.13731812349072	5.0722326386366	enhancer	molregno	1918989	Cc1ccc(CN2CCC3(CCN(Cc4occc4)CC3)CC2)cc1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10156	1
1199844	predicted	3.18399075811142	5.07182807213682	enhancer	molregno	1199844	COc1ccc(CN\C(=N/O)\c2cccnc2Oc3ccc(SC)c(C)c3)cc1	7680	1
1899615	predicted	3	5.0716101607425	enhancer	molregno	1899615	CC1CCCCN1C2CN(C2)c3nc(nc4c3cnn4C)C5CCCC5	10414	1
1900316	predicted	3.92196770352998	5.07151970568076	enhancer	molregno	1900316	CCc1cc(nc(n1)N(C)C)N2CCC(CC2)NC3CN4CCC3CC4	10520	1
1876383	predicted	3.10458213100736	5.07132289387947	enhancer	molregno	1876383	CCCNC(=O)CCNC(=O)c1sc2ccc(F)cc2c1C	10570	1
129445	predicted	3.10614805086087	5.07113618708774	enhancer	molregno	129445	Cn1c(COc2cccc(CC(=O)O)c2)nc3ccccc13	1463	1
19845	predicted	3.1291487204892	5.07091430394307	enhancer	molregno	19845	CC(=O)c1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CCN3CCc5ccccc5)c2c1	242	1
1230112	predicted	3	5.07038347133216	enhancer	molregno	1230112	Cl.CN1CCc2c(C1)sc(NC(=O)Cc3ccc(F)cc3)c2C(=O)N	7812	1
1312364	predicted	3	5.07026096542483	enhancer	molregno	1312364	COc1ccc(\C=C\2/C(/N(N=C2C)c3cccc(Cl)c3)=N\c4nc5ccccc5s4)cc1	8263	1
1412291	predicted	3.14201022600963	5.07025655949967	enhancer	molregno	1412291	Cc1ccc(\N=C(/NO)\c2cnccc2C(F)(F)F)c(C)c1	8698	1
1489639	predicted	3	5.06998452191843	enhancer	molregno	1489639	Clc1cccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c1	34	1
146247	predicted	3.40277976976725	5.06965940197141	enhancer	molregno	146247	COC(=O)C(C)NC(=O)CCc1ccc(O)c(O)c1	1021	1
864709	actual	3	5.06963592814139	enhancer	molregno	864709	COc1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)Oc4ncn5nc(nc5c24)c6cccnc6	6809	1
1821551	predicted	3	5.06943766450702	enhancer	molregno	1821551	Cc1cccc2C(=O)CC(Sc12)c3cn(C)c4ccccc34	9846	1
556622	predicted	3.11629550898233	5.06922337375523	enhancer	molregno	556622	C[C@@H](OC(=O)CNC(=O)C)[C@@H]1[C@@H]2SC=C(N2C1=O)C(=O)OCc3ccc(cc3)[N+](=O)[O-]	3826	1
1739361	predicted	3.00142992158002	5.06893124320915	enhancer	molregno	1739361	Cl.CC(C)NCC(O)COC(=O)c1ccc2OCOc2c1	9691	1
1351732	predicted	3.23036262432977	5.06744317059004	enhancer	molregno	1351732	Oc1ccc2nc(oc2c1)c3ccc(NCCCF)nc3	8583	1
1730973	predicted	3.14201022600963	5.06719588282814	enhancer	molregno	1730973	CCCCN(CCCC)CC(O)c1c(OC)c2ccccc2c3ccccc13	9600	1
1603941	predicted	3.02300066962833	5.06715756968978	enhancer	molregno	1603941	NS(=O)(=O)c1ccc2N[C@H]([C@H]3CC=C[C@H]3c2c1)c4ccc(Br)cc4	5217	1
1603942	predicted	3.02300066962833	5.06715756968978	enhancer	molregno	1603942	NS(=O)(=O)c1ccc2NC([C@@H]3CC=C[C@@H]3c2c1)c4ccc(Br)cc4	5217	1
1169576	predicted	3	5.06714152026636	enhancer	molregno	1169576	COC(=O)c1ccccc1NC(=O)Nc2ccc(SC)cc2	7386	1
375268	predicted	3.27052264435426	5.06711500631543	enhancer	molregno	375268	[O-][N+](=O)c1ccc2N(C3=NC(=O)NC(=O)C3=Cc2c1)c4ccccc4	2862	1
251574	predicted	3.04681852963414	5.06707218690972	enhancer	molregno	251574	C[C@@H]1CC2C3CCC4=Cc5c(CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO)cnn5c6ccncn6	1739	1
432271	predicted	3.25506700176308	5.06675725710126	enhancer	molregno	432271	CC(=O)N(C1CCCC1)C2=CC(=O)c3ccccc23	3252	1
1565520	predicted	3.28709216025897	5.06669359970798	enhancer	molregno	1565520	CCOP(=O)(NC(C)C)Oc1nccc(C)c1[N+](=O)[O-]	9233	1
713912	predicted	3.1779837453751	5.06633914444032	enhancer	molregno	713912	[O-][n+]1nc2c(cnn2c3cc(ccc13)C(F)(F)F)C(=O)OCc4cccs4	1509	1
1838387	predicted	3	5.06615552957896	enhancer	molregno	1838387	CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1nccs1	10049	1
11288	predicted	3.03121235308943	5.06610937739131	enhancer	molregno	11288	CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(=O)N)c1c(Cl)cccc1Cl)C(C)C	2185	1
11289	predicted	3.03121235308943	5.06610937739131	enhancer	molregno	11289	CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(=O)N)c1ccc(Cl)cc1Cl)C(C)C	2185	1
11419	predicted	3.03121235308943	5.06610937739131	enhancer	molregno	11419	CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(=O)N)c1ccc(Cl)c(Cl)c1)C(C)C	2185	1
1884373	predicted	3.05290739610867	5.0660086653474	enhancer	molregno	1884373	OC1(CCN(C1)C(=O)Cc2ccc(Cl)cc2)C(F)(F)F	10614	1
1898719	predicted	3	5.06568412995413	enhancer	molregno	1898719	CN1CCC2(CCC1=O)CN(CCN2C)S(=O)(=O)c3cc(C)cs3	10292	1
1911057	predicted	4.10638652064191	5.0655764513736	enhancer	molregno	1911057	O=C(Cc1cn2ccsc2n1)N3CCCC(C3)n4cncn4	10317	1
1870781	predicted	3	5.06544605256758	enhancer	molregno	1870781	O=C1CCCN1CCCN2CCCC(Cn3cncn3)C2	10274	1
1581657	predicted	3	5.06515846538609	enhancer	molregno	1581657	C[C@@H](N(C)Cc1cc(cc(c1)C(C)(C)C)C(C)(C)C)c2cccc3ccccc23	9329	1
1199111	predicted	3	5.06488120603582	enhancer	molregno	1199111	Cc1oc(CN\C(=N/O)\c2ccc(Oc3ccc4oc5ccccc5c4c3)nc2)cc1	7713	1
170660	predicted	3.16121649315656	5.06468916589914	enhancer	molregno	170660	Br.[Br-].Cc1ccc2[n+](C)c(\C=C\c3ccc(\C=N\NC(=N)NO)cc3)cn2c1	2218	1
207882	predicted	3.09446965359997	5.06462765065796	enhancer	molregno	207882	CCCC(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C)C(=O)c2nc3ccccc3s2.OC(=O)C(F)(F)F	441	1
619947	predicted	3.64171265643835	5.06454393544158	enhancer	molregno	619947	Nc1n[nH]c2cc(Cl)c(cc12)c3ccccc3	4182	1
1891273	predicted	3	5.06453482138505	enhancer	molregno	1891273	CC(=CCC1(CCCN(C1)c2ccnc(N)n2)C(=O)O)C	10330	1
1783244	predicted	3.09948500216801	5.06451639898526	enhancer	molregno	1783244	CN(CCN(C)C(=O)n1cccn1)C(=O)OC(C)(C)C	9925	1
376265	predicted	3.67265906174536	5.06445835395474	enhancer	molregno	376265	COc1ccccc1CN2C(=O)Nc3cc(ccc3C2=O)C(=O)NCCCN4CCCC4	2867	1
1488922	predicted	3.08156407538713	5.06394892252631	enhancer	molregno	1488922	CCOC(=CBr)c1ccc(Cl)cc1Cl	8960	1
1317530	predicted	3.04360602492206	5.0630373982248	enhancer	molregno	1317530	COC(=O)C(Cc1ccccc1)NP(=O)(O)OCC2OC(C(O)C2O)N3C=CC(=NC3=O)N	271	1
1517197	predicted	3.28754126062321	5.06302657754166	enhancer	molregno	1517197	Cc1cccc(CN2CCN(CC2)C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4)c1	9092	1
1875667	predicted	3	5.06300533017061	enhancer	molregno	1875667	Cc1cccc(C(=O)NC2CCN(C2=O)c3cnn(C)c3)c1C	10466	1
1899272	predicted	3	5.0626022493611	enhancer	molregno	1899272	Cc1oc2ccc(cc2c1)C(=O)N3CCN(CCO)[C@@H]4CS(=O)(=O)C[C@H]34	10379	1
229628	predicted	3.09939312577581	5.06210245667851	enhancer	molregno	229628	CC(C)CN(C1OC(CO)C(O)C(O)C1O)C(=O)N(CCCl)N=O	2176	1
1899998	predicted	3.09534272680971	5.06209255957631	enhancer	molregno	1899998	NC(=O)c1csc(n1)N2C[C@@H](CN3CCOCC3)[C@@H](CO)C2	10482	1
1591599	predicted	3.19221529365335	5.06201717872051	enhancer	molregno	1591599	CCN(CC)CCOC[C@@]1(C)O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]1[C@@]24OO3	1960	1
598511	predicted	3	5.06170444765274	enhancer	molregno	598511	CN(C)c1cccc2c(cccc12)S(=O)(=O)NC[C@H]3N[C@H](CO)[C@@H](O)[C@@H]3O	909	1
1915040	predicted	3	5.06139997384109	enhancer	molregno	1915040	Cc1ccc(CN2CCc3[nH]nc(C(=O)N4CCNC(=O)C4)c3C2)s1.OC(=O)C(F)(F)F	10367	1
277657	predicted	3.00571968632008	5.06138996067786	enhancer	molregno	277657	CC(C)c1ccc2c(C)cc(c2cc1)S(=O)(=O)NCCc3ccc(OCC(=O)O)cc3	1176	1
277454	predicted	3.00571968632008	5.06138996067786	enhancer	molregno	277454	CC(C)c1cccc2c(C)cc(c2c1)S(=O)(=O)NCCc3ccc(OCC(=O)O)cc3	1176	1
494802	predicted	3.07784270725055	5.06123021996739	enhancer	molregno	494802	Cc1ccc2nc(cc(N3CCOCC3)c2c1)c4cc(Br)ccc4O	3387	1
599925	predicted	3	5.06119835525492	enhancer	molregno	599925	C1CCC(CC1)N2C3CCC2CC(C3)OC4c5ccccc5C=Cc6ccccc46	38	1
1277359	predicted	3.26072741192196	5.06111277699601	enhancer	molregno	1277359	COc1cc(cc(O)c1O)C(=O)Nc2ccc(cc2)c3ccccc3	2872	1
337942	predicted	3.7495	5.06103473817683	enhancer	molregno	337942	O=C1Nc2ccccc2C(N1C3CCN(Cc4cocc4)CC3)c5ccccc5	2603	1
1861217	predicted	3.1298323382207	5.06088459064708	enhancer	molregno	1861217	COC(=O)c1ccnn1COc2ccc(Cl)cc2	10455	1
1296776	predicted	3.02300066962833	5.06026305106536	enhancer	molregno	1296776	CC1=Nc2ccc(NC3OC(CO)C(O)C(O)C3O)cc2C(=O)N1c4cccc(C)c4	8080	1
27824	predicted	3.09256714551855	5.05965811043693	enhancer	molregno	27824	CSc1ccccc1N2C(=NC(=NC2(C)C)N)N	711	1
1901660	predicted	3	5.05932124987986	enhancer	molregno	1901660	O=C(NCCc1csc(n1)c2ccncc2)C3CN(C4CC4)C(=O)C3	10146	1
1323870	predicted	3.59160984316004	5.05912136365024	enhancer	molregno	1323870	C1CSCCSCCSCCSC1	1275	1
642476	predicted	3	5.05883428763072	enhancer	molregno	642476	NC(CCC(=O)NC(CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC2CCCC2)C(=O)OC3CCCC3	1381	1
1077332	predicted	3.07076536724058	5.05868380051886	enhancer	drug	HYDROXYL RADICAL	[OH]	7193	1
1319556	predicted	3	5.05848424350257	enhancer	molregno	1319556	Cc1cnc2c(c1)C(=O)N(c3ccc(cc3)[N+](=O)[O-])S2(=O)=O	1868	1
1671490	predicted	3	5.0584272827066	enhancer	molregno	1671490	O[C@@H]1CCN(C1)[C@@H]2CS(=O)(=O)N[C@H]2COCc3ccccc3	7880	1
1289481	predicted	3	5.0581431154582	enhancer	molregno	1289481	O=C1[C@@H]2C3SC([C@@H]2C(=O)N1c4ccccc4)c5ccccc35	8129	1
473268	predicted	3.04710839015527	5.05809662822862	enhancer	molregno	473268	CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)NC(=O)c1ccc(cc1)C2(N=N2)C(F)(F)F)C(=O)NCCOCCOCCNC(=O)CCCC[C@@H]3SCC4NC(=O)NC34	3396	1
244442	predicted	3.11629550898233	5.05779121523133	enhancer	molregno	244442	CC(N(Cc1ccc(cc1)[N+](=O)[O-])S(=O)(=O)N(C)C)C(=O)NO	2134	1
443235	predicted	3	5.05773585432317	enhancer	molregno	443235	CC1(C)C[C@@H]2[C@@H](CO)CC[C@H]3O[C@]3(C)[C@H](O)C[C@@H]12	639	1
1538751	predicted	3.07784270725055	5.05757222667726	enhancer	molregno	1538751	OC[C@H]1[C@@H]2CN3C(=O)C=CC=C3[C@H]([C@@H]1C(=O)NCCc4ccccc4)N2C(=O)C5CCC5	1210	1
450963	predicted	3.0504539828926	5.0574223293566	enhancer	drug	SIRODESMIN H	C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]3(O)[C@@H]2OC(=O)C)C(=O)N5C)C(=O)C1(C)C	275	1
552296	predicted	3	5.05716916784319	enhancer	molregno	552296	Cl.Fc1ccc(C(Cn2ccnc2)O\N=C\c3c(F)cccc3F)c(F)c1	34	1
1856556	predicted	3	5.05690818827674	enhancer	molregno	1856556	O=C(C1CC1)N2CCC(CC2)C3C(=O)Nc4ccccc34	9452	1
1900524	predicted	3.05092830409832	5.05674829787693	enhancer	molregno	1900524	CN1CCCN(CC(=O)N2CCc3[nH]c(nc3C2)c4ccccc4)CC1	10554	1
1897412	predicted	3.05290739610867	5.05674829787693	enhancer	molregno	1897412	C(Nc1ncnc2CCNCCc12)C3CCN(Cc4ccccc4)CC3	10647	1
198039	predicted	3.22389554544904	5.05662775145766	enhancer	molregno	198039	NC(=N)NC(=O)CCNC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O	1529	1
559284	predicted	3	5.05643778875001	enhancer	molregno	559284	CN1CCc2c([nH]c3cc(Br)ccc23)C1CCCC=C	3891	1
1604261	predicted	3	5.05612574100794	enhancer	molregno	1604261	CCCCCCCCc1ccc(cc1)C(=O)NCc2ccncc2	3290	1
38832	predicted	3.57579921171976	5.056109899074	enhancer	molregno	38832	CNC1(C)C(=O)CCc2ccccc12	719	1
1725012	predicted	3.01143937264017	5.05598995790587	enhancer	molregno	1725012	CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3cc(n[nH]3)c4ccc(C)c(C)c4O)cc2	9596	1
1725013	predicted	3.01143937264017	5.05598995790587	enhancer	molregno	1725013	CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3cc(n[nH]3)c4cc(C)cc(C)c4O)cc2	9596	1
1725014	predicted	3.01143937264017	5.05598995790587	enhancer	molregno	1725014	Cc1ccc(c(O)c1C)c2cc([nH]n2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCCCC4	9596	1
263077	predicted	3	5.05567465048283	enhancer	molregno	263077	COc1ccc2CC3C4CC(=CC5Oc1c2C45CCN3C)C=O	280	1
2069640	predicted	3.00571968632008	5.05551815070958	enhancer	molregno	2069640	CN1C(=O)N(C(=C(NC(=O)c2c(C)c(O)c(C)c3CC(C)(C)Oc23)C1=O)N)c4cccc(F)c4	11430	1
1861328	predicted	3.11258201953293	5.05548836736563	enhancer	molregno	1861328	Cc1ccnc(NC(=O)CCc2cnn(C)c2C)c1	10493	1
1731548	predicted	3	5.05535379559312	enhancer	molregno	1731548	CC(Cc1ccccc1)NC2CN(C2)C3c4ccccc4CCc5ccccc35	9610	1
464063	predicted	3.03243422591511	5.05522920729701	enhancer	drug	ATHEROSPERMININE HCLO4	COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC.OCl(=O)(=O)=O	3460	1
303673	predicted	4.4824909933974	5.05498255660567	both	molregno	303673	Oc1ncnc2nc3c4ccccc4c5ccccc5c3nc12	2371	1
1347226	predicted	3.09842398838982	5.05497558824588	enhancer	molregno	1347226	COCON1C(=O)[C@H](Cc2ccccc2)N(Cc3ccccc3)[C@@H]([C@H](O)c4ccc(F)cc4)C1=O	8551	1
1489846	predicted	3	5.05482860586869	enhancer	molregno	1489846	[O-][N+](=O)c1ccc2N3CN(Cc2c1)c4ccc(cc4C3)[N+](=O)[O-]	8424	1
1857772	predicted	3.17392192769265	5.05482519671192	enhancer	molregno	1857772	COCCn1cc(nc1C)c2cc(C(=O)N3CCCC3)c4ccccn24	10111	1
1885085	predicted	3	5.05462671448086	enhancer	molregno	1885085	CSC(C)(C)CNC(=O)NC1CCN(C)CC1	10136	1
1875549	predicted	3	5.05431657048135	enhancer	molregno	1875549	O=C(CN1C(=O)c2ccccc2CS1(=O)=O)c3ccccc3	10432	1
1677977	predicted	3.10736118742608	5.05424242447069	enhancer	molregno	1677977	COCC(=O)N(C)C[C@@H]1Oc2ncc(cc2C(=O)N(C[C@@H]1C)[C@@H](C)CO)c3ccc(cc3)C#N	8673	1
1874218	predicted	3	5.05402746186798	enhancer	molregno	1874218	CC1CCN(C1)C(=O)NCCc2cc(F)ccc2F	10244	1
80673	predicted	3.73764009572853	5.05389723550686	enhancer	molregno	80673	OCCOCCNc1cc(nc2ccccc12)c3ccc4ccccc4c3	520	1
104552	predicted	3.16028406205975	5.05377099103363	enhancer	molregno	104552	Cc1sc(cc1[N+](=O)[O-])C(=O)NCC2CO2	1848	1
1478322	predicted	3.00673492869487	5.0536057187218	enhancer	molregno	1478322	C\C(=N/Cc1cccnc1)\c2cccc(N)c2	8938	1
1914570	predicted	3.9353646631799	5.05278801883394	enhancer	molregno	1914570	Cl.Cl.Cl.CN(Cc1occc1)Cc2cncc3CN(Cc4cocc4)CCc23	10508	1
1067529	predicted	3	5.05233557944633	enhancer	molregno	1067529	C(Cc1ccccc1)Nc2cc3c(cn2)[nH]c4ccccc34	3930	1
225428	predicted	3.17083507709019	5.05220202237629	enhancer	molregno	225428	CS1(=NC(=O)C2=C(N=1)c3ccccc3S2(=O)=O)C	596	1
1405432	actual	3	5.05217801166507	enhancer	molregno	1405432	CC[C@H]1CN(C)C[C@]2(Cc3c([nH]c4ccccc34)C(=O)C[C@@H]12)C(=O)OC	8671	1
1740741	predicted	3.18561625093169	5.05169571967674	enhancer	molregno	1740741	CCS(=O)(=O)OCCN1C(CCOP1(=O)N(C)CCCl)OO	9699	1
1740745	predicted	3.18561625093169	5.05169571967674	enhancer	molregno	1740745	CCS(=O)(=O)OCCN(C)P1(=O)OCCC(OO)N1CCCl	9699	1
1740742	predicted	3.24637895647515	5.05169571967674	enhancer	molregno	1740742	CCN(CCCl)P1(=O)OCCC(OO)N1CCOS(=O)(=O)C	9699	1
15884	predicted	4.0174837453751	5.05167649483798	both	molregno	15884	C[C@H]1CC2C3CC[C@](O)(C(=O)CN4CCN(CC4)c5ccccn5)[C@@]3(C)C[C@H](O)C2[C@@]6(C)C=CC(=O)C=C16	417	1
624090	predicted	3.62831782969006	5.05164528951557	enhancer	molregno	624090	NC(=O)c1c2CCCCc2sc1NC(=O)c3c(N)[nH]nc3Nc4ccccc4	4340	1
1426597	predicted	3.39573350141243	5.05135774677182	enhancer	molregno	1426597	CCOC(=O)c1cc(c2ccccc2)n(CC(=O)N3c4ccccc4Sc5ccccc35)n1	8770	1
1426598	predicted	3.39573350141243	5.05135774677182	enhancer	molregno	1426598	CCOC(=O)c1cc(nn1CC(=O)N2c3ccccc3Sc4ccccc24)c5ccccc5	6776	1
341490	predicted	3	5.05135774677182	enhancer	molregno	341490	CCCCNc1nc(N)c2nc(O)n(Cc3ccncc3)c2n1	2006	1
341484	predicted	3.23695549708373	5.05135774677182	enhancer	molregno	341484	CCCCNc1nc(N)c2nc(O)n(Cc3cccnc3)c2n1	2006	1
1964511	predicted	3	5.05109522463589	enhancer	molregno	1964511	O=C(CC#N)N[C@H]1CC[C@H](C1)c2nnc3cnc4[nH]ccc4n23	10834	1
1202102	predicted	3	5.05072985885229	enhancer	molregno	1202102	CCN(Cc1ccncc1)Cc2coc(n2)c3ccc(C)cc3	7696	1
510443	predicted	3.24834227308866	5.05062630696947	enhancer	molregno	510443	Cc1nc(NC(=O)c2ccc(Br)cc2)sc1C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O	3356	1
677201	predicted	3.06996017414851	5.05059726797138	enhancer	molregno	677201	Cl.CC(C)\N=C(/N)\N=C(/N)\NOCCCOc1cc(F)c(F)cc1F	1354	1
1730545	predicted	3	5.04968968348032	enhancer	molregno	1730545	Cl.CCCCN(CCCC)CC(O)c1cc(nc(c1)c2ccccc2)c3ccccc3	9601	1
1730540	predicted	3.10238824447325	5.04968968348032	enhancer	molregno	1730540	CCCCN(CCCC)CC(O)c1cc(nc(c1)c2ccccc2)c3ccccc3	9601	1
625211	predicted	3.14201022600963	5.04966121821089	enhancer	molregno	625211	CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@@]34C(=O)Oc(c1OC(=O)c5cccnc5)c24	4337	1
1305207	predicted	3	5.04966132787282	enhancer	molregno	1305207	COC(=O)C1=C(SC)SC2(C3C=C(C)C4C(N13)C24C(=O)OC)C(=O)OC	587	1
675837	predicted	3.17439609850723	5.04928227729694	enhancer	molregno	675837	OC(=O)C(=O)O.[O-][S+](Cc1cccnc1)c2ccc(Cl)cc2	986	1
1614463	predicted	3.09948500216801	5.04926758002713	enhancer	molregno	1614463	NCCn1cc(nn1)c2ccc3ccc4ccc(nc4c3n2)c5cn(CCN)nn5	9468	1
1894603	predicted	3.05629100976647	5.04910739425559	enhancer	molregno	1894603	COCC(N(C)C(=O)c1cc(n[nH]1)c2ccccc2O)c3ccccn3	10254	1
1426390	predicted	3.03527159740578	5.04899915172425	enhancer	molregno	1426390	OC(=O)CCC(=O)Nc1cccc(c1)C(=O)NN2C(=O)c3ccccc3C2=O	8776	1
440801	predicted	3	5.04898806364029	enhancer	molregno	440801	C[C@]12CC[C@H]3[C@@](C)(CC[C@@H]4[C@]5(C)CCC[C@]34COC5=O)[C@@H]1Cc6cc(O)ccc6O2	3223	1
1880765	predicted	3.02645369805433	5.04818630612017	enhancer	molregno	1880765	Cn1cc(CNCCC(=O)NCc2ccccc2)c(n1)c3cccnc3	10637	1
1901959	predicted	3.02645369805433	5.04818630612017	enhancer	molregno	1901959	CC(C)c1nccn1CCCNC(=O)c2ccc(nc2)c3cccnc3	10193	1
1752554	predicted	3.51005869300393	5.04809280165718	enhancer	molregno	1752554	NC(Cc1cc(I)c(Oc2cccc(F)c2)c(I)c1)C(=O)O	1602	1
1633217	predicted	3	5.04807129843048	enhancer	molregno	1633217	COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)CN(C(C)C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F	507	1
1963874	predicted	3	5.04754421422451	enhancer	molregno	1963874	C=C1C(OC1=O)c2ccc(cc2)C#N	10831	1
1753693	predicted	3.09376531584793	5.04718703631294	enhancer	molregno	1753693	CC(=O)C(O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	5	1
1307752	predicted	3.06996017414851	5.04706902919026	enhancer	molregno	1307752	Cl.COc1cc(OC)c(cc1OC)C(=O)C(=C)CN(C)C	8083	1
1677239	predicted	3	5.04639994460468	enhancer	molregno	1677239	OCCn1ncc2C(CCCc12)NC(=O)c3ccccn3	9528	1
1880322	predicted	3	5.04614175860942	enhancer	molregno	1880322	CS(=O)(=O)c1cccc(c1)S(=O)(=O)NCCCN2CCNC(=O)C2	10578	1
369566	predicted	3.73948887427093	5.0460918146541	enhancer	molregno	369566	CN1C(=CSC2=C1C(=O)c3ccccc3C2=O)O	2807	1
1884145	predicted	3	5.04556006015717	enhancer	molregno	1884145	Cc1cnc(CN2CCN(CC2)c3ccnc(n3)c4ccccc4)cn1	5585	1
339163	predicted	3	5.04462694919326	enhancer	molregno	339163	Oc1ccc(cc1)S(=O)(=O)N2CCCc3ccccc23	2611	1
1225550	predicted	3.04948667067821	5.04445254333864	enhancer	molregno	1225550	O[C@@H]1CCN(C1)[C@H]2CS(=O)(=O)N[C@@H]2COCc3ccccc3	7880	1
1943083	predicted	3	5.04434746989658	enhancer	molregno	1943083	FC(F)(F)c1ccc(NC(=O)N2C[C@@H]3N[C@H](C2)[C@@H]3c4ccc(cc4)c5cccnc5)cc1	9567	1
1172178	predicted	3	5.0442380116386	enhancer	molregno	1172178	FCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]ccc3c2)c1F	7606	1
1871081	predicted	3	5.0435280496681	enhancer	molregno	1871081	O=C(CCC(=O)c1cccs1)N2CCOCC2c3ccccc3	10316	1
1966000	predicted	3	5.04348664764733	enhancer	molregno	1966000	COc1ccc(NC(=O)C(=O)NCCN2CCN(CC2)C(=O)c3ccc(Cl)cc3Cl)cc1	10849	1
1365571	predicted	3.09328982084201	5.04337645426233	enhancer	molregno	1365571	[Na+].[Na+].[Na+].[Na+].CC(=O)N(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])c2ccccc2	2141	1
1310866	predicted	3	5.04334858093289	enhancer	molregno	1310866	CCN(C)c1nc(N(C)CC)c2nc(nc(N(C)CC)c2n1)N(C)CC	8234	1
417336	predicted	3.22381616237	5.04324289411385	enhancer	molregno	417336	Cn1c(C=C2C(=O)c3ccccc3C2=O)ncc1[N+](=O)[O-]	3139	1
1443275	predicted	3.5975	5.04315758552948	enhancer	molregno	1443275	Nc1ccc(NC(=O)c2cccc3c4ccccc4C(=O)c23)cc1C(=O)O	4450	1
1473652	predicted	4.04078971792599	5.04305179303276	enhancer	molregno	1473652	CN1N(C(=O)C(=C1C)\N=C\c2cccc(O)c2)c3ccccc3	7280	1
433599	predicted	3.22253334860176	5.04275276727623	enhancer	molregno	433599	CN1C(=CS/C/1=N\c2ccc(Cl)cc2)CC(=O)Nc3ccc(cc3)C(F)F	3233	1
1492308	predicted	3	5.04267640098795	enhancer	molregno	1492308	C\C(=N/N=C\1/NC(=O)CS1)\c2ccc(cc2)N3C(=N\C(=C/c4ccc(Cl)cc4)\C3=O)C	8994	1
276532	predicted	3	5.04252634774854	enhancer	molregno	276532	NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO	156	1
1887994	predicted	3.20597718523608	5.04156917329787	enhancer	molregno	1887994	CNC(=O)N1C[C@H]2C[C@@H]([C@@H](C1)O2)C(=O)Nc3ccccc3	8676	1
1535607	predicted	3	5.04124797288378	enhancer	molregno	1535607	COc1ncc(cn1)c2ccc(cc2)N3C(CC(=O)C)c4ccccc4C=C3c5ccc(cc5)[N+](=O)[O-]	9165	1
1853290	predicted	3	5.04122050177489	enhancer	molregno	1853290	C(N1CCOC[C@H]1c2nc(c[nH]2)c3ccncc3)c4ncc[nH]4	10342	1
357935	predicted	3.0344400422685	5.04120586530195	enhancer	molregno	357935	NCCNC(=O)[C@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)CC(c3ccccc3)(c4ccccc4)c5ccccc5.OC(=O)C(F)(F)F	1558	1
1893071	predicted	3.05629100976647	5.04102818125191	enhancer	molregno	1893071	COCC(N(C)C(=O)c1cc(n[nH]1)c2ccc(O)cc2)c3ccccn3	10254	1
544452	predicted	3.97761282071039	5.04077256454119	enhancer	molregno	544452	Cl.Cl.CC1(C)Oc2ccc(N)cc2[C@H]([C@@H]1O)N3CCCC3	162	1
1412345	predicted	3.06914564038828	5.04064680856316	enhancer	molregno	1412345	COCc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1	4905	1
454078	predicted	3.82275	5.04056888222919	enhancer	drug	PSICOFURANINE	Nc1ncnc2c1ncn2[C@]3(CO)O[C@H](CO)[C@@H](O)[C@H]3O	67	1
1326101	predicted	3.82275	5.04056888222919	enhancer	molregno	1326101	Nc1ncnc2c1ncn2C3(CO)OC(CO)C(O)C3O	67	1
158913	predicted	3.04093174960919	5.04050860975544	enhancer	molregno	158913	N[C@H]1CCOc2ccccc2[C@@H]1O	1208	1
158804	predicted	3.04093174960919	5.04050860975544	enhancer	molregno	158804	N[C@@H]1CCOc2ccccc2[C@@H]1O	1208	1
1317688	predicted	3	5.04020860560089	enhancer	molregno	1317688	COC(=O)C1(Cc2ccccc2)Cc3cc4CCCc4cc3C1=O	8327	1
1739135	predicted	3	5.04014875227218	enhancer	molregno	1739135	Cl.COc1cccc(CC(N(CCCl)CCCl)c2ccccc2)c1	9688	1
1877141	predicted	3.22381419600187	5.04014059583866	enhancer	molregno	1877141	Cc1ccc(NC(=O)CNc2cccc(C(=O)N)c2C)c(C)c1	10672	1
1885745	predicted	3.25423775411697	5.04014059583866	enhancer	molregno	1885745	Cc1cccc(CNC(=O)CNc2cc(CO)ccc2Cl)c1	10249	1
1887098	predicted	3.4202829612694	5.03945334040329	enhancer	molregno	1887098	Fc1cccc(CN2CCCC23CCN(C3)S(=O)(=O)c4ccccc4)c1	10615	1
1869260	predicted	3.0068636235841	5.03913453627757	enhancer	molregno	1869260	OC1(CNC(=O)NCC2CCCN2CCc3ccccc3)CCC1	10605	1
1918768	predicted	3.22052439614151	5.03732079458354	enhancer	molregno	1918768	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.C(N1CCOC(C1)c2ncn3c(cccc23)C4CC4)c5ccncc5	10451	1
1918762	predicted	3.22052439614151	5.03732079458354	enhancer	molregno	1918762	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.C(N1CCOC(C1)c2ncn3c(cccc23)C4CC4)c5cccnc5	10451	1
37209	predicted	3.03527159740578	5.03732048697207	enhancer	molregno	37209	Cc1ccnc2cc(N)ccc12	309	1
138032	predicted	4.13550066962833	5.03710249844958	both	molregno	138032	OC(=O)C1=CCC(CCC(c2ccccc2)c3ccccc3)NC1	481	1
215235	predicted	3	5.03688919783243	enhancer	molregno	215235	CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc(cc2)[N+](=O)[O-])[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H](C3O)N(C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC	305	1
1589211	predicted	3.21620264758948	5.03651099478394	enhancer	molregno	1589211	OCCCc1onc(c1)c2ccccc2	9369	1
606826	predicted	3.95728281053347	5.03650378062498	enhancer	molregno	606826	N\C(=N\CC(=O)O)\c1ncn(n1)C2O[C@H](CO)[C@@H](O)[C@H]2O	766	1
30291	predicted	3.00841866086859	5.03644927288546	enhancer	molregno	30291	COc1cccnc1C(=O)Nc2nn[nH]n2	1045	1
1443265	predicted	3.21053130132418	5.03642736405238	enhancer	molregno	1443265	CN(C)CCCNc1nc(nc2ccccc12)c3ccc(Cl)cc3NC(=O)CCN4CCOCC4	8844	1
1797747	predicted	3	5.03606320952727	enhancer	molregno	1797747	CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	1334	1
1263239	predicted	3.06166808333535	5.03604613371333	enhancer	molregno	1263239	Cc1noc(NC(=O)N2CCC3(CC2)CC(CO3)c4cccc(Cl)c4)c1C	7947	1
1886450	predicted	3	5.03584946668924	enhancer	molregno	1886450	C1Cc2ncnc(N3CCOCC3)c2CCN1	10402	1
21550	predicted	3.09256714551855	5.03552038571421	enhancer	molregno	21550	COC(=O)c1sc(cc1NC(=O)Nc2ccc(C)cc2)c3ccccc3	748	1
766229	actual	3	5.03476210625921	enhancer	molregno	766229	Fc1ccc(cc1)N2CCN(CC2)C(=O)c3cc4cc(F)ccc4[nH]3	2415	1
1221220	actual	3	5.03476210625921	enhancer	molregno	1221220	COC(=O)CC(NC(=O)C1CC1)c2ccc3OCOc3c2	7889	1
934763	actual	3	5.03476210625921	enhancer	molregno	934763	Cn1c(nc2ccccc12)C(C)(O)C(O)c3ccccc3	6065	1
1476713	predicted	3.17040985276909	5.03456443096258	enhancer	molregno	1476713	CO\N=C\1/CCCCCCCCCCC(=O)NCC1	8926	1
1476615	predicted	3.17040985276909	5.03456443096258	enhancer	molregno	1476615	CO\N=C/1\CCCCCCCCCCC(=O)NCC1	8926	1
1317004	predicted	3.16767630285196	5.03407025125392	enhancer	molregno	1317004	COC(=O)CN(CC(O)C(NC(=O)C)C(O)C=O)C(=O)OCc1ccccc1	8139	1
1342438	predicted	3.07128556662677	5.03406527718731	enhancer	molregno	1342438	Cc1cc2oc3C(=O)NC(=Nc3c2cc1Br)CN4CC[C@H](O)C4	8520	1
1424815	predicted	3.01589859693639	5.03397819223081	enhancer	molregno	1424815	Cc1ccnc(SCC2=CC(=O)C(=CO2)OC(=O)c3ccc(F)cc3)n1	8774	1
1754085	predicted	3	5.03369017730209	enhancer	molregno	1754085	COC(=O)C1=C(C(=O)OC)[C@@]2(C)O[C@H]1[C@@H]3O[C@H]23	8238	1
209858	predicted	3.17170768025438	5.03361621730556	enhancer	molregno	209858	CCCN(CCC)CCc1cc(O)cc2[nH]ccc12	155	1
54765	predicted	3.3441153686164	5.03359424318365	enhancer	molregno	54765	[K+].[K+].[K+].[K+].[K+].[O-]C(=O)CN(CC(=O)[O-])c1ccc(F)cc1OCCOc2cc(ccc2N(CC(=O)[O-])CC(=O)[O-])c3cc4ccc(cc4[nH]3)C(=O)[O-]	1822	1
98930	predicted	3.08331507814943	5.0335677453268	enhancer	molregno	98930	CCOC(=O)CCNC(=O)N1CCC2(CC1)CN(C(=O)N2C)c3ccc(cc3)C(=N)NO	860	1
1966942	predicted	3.16312815077426	5.03317101682032	enhancer	molregno	1966942	O=C1NC(=O)c2cc(ccc2N1)S(=O)(=O)NCc3cccc(Cn4ccnc4)c3	6402	1
1615983	predicted	3.15278491229497	5.03298597755505	enhancer	molregno	1615983	Cc1cccc(c1)N2CCN(CC2)c3nc4ccccc4c5ccccc35	788	1
1877333	predicted	3.10716767564093	5.03281481418479	enhancer	molregno	1877333	COc1ccc(cc1)c2oc(CN3CCCC3Cn4cncn4)nc2	10131	1
1752550	predicted	3.34069418678616	5.03249671183984	enhancer	molregno	1752550	Cc1cccc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)c1	1602	1
1342182	predicted	3.35468238397937	5.0324727715575	enhancer	molregno	1342182	CC(C)SSSSC(C)C	8519	1
1912919	predicted	3	5.03190219964614	enhancer	molregno	1912919	Brc1cc(CNC(=O)C2=NNC(=O)C=C2)cs1	10696	1
1536632	predicted	3	5.03107790400837	enhancer	molregno	1536632	CC(C)C(=O)N1CCCC1(C)C(=O)Nc2cccc(Oc3ccccc3)c2	9184	1
1473336	predicted	3.11934964687389	5.03105437520816	enhancer	molregno	1473336	CN1C(=O)N(C)c2c(nc3NN=C(C(=O)O)C(=O)n23)C1=O	8900	1
1496656	predicted	3.06829173054392	5.03084005597496	enhancer	drug	LASIOCARPINE N-OXIDE	CO[C@H](C)[C@@](O)(C(C)C)C(=O)OCC1=CC[N+]2([O-])CC[C@H](OC(=O)\C(=C/C)\C)[C@@H]12	9023	1
523634	predicted	3.13128916178769	5.03075211471862	enhancer	molregno	523634	COc1cc(OC)cc(c1)C2C3=C(Nc4cc5OCOc5cc24)C(C)(C)COS3(=O)=O	3438	1
487723	predicted	3.06996017414851	5.030195547253	enhancer	molregno	487723	ClC[C@H]1CO1	3348	1
1314814	predicted	3.22381616237	5.03018000947947	enhancer	molregno	1314814	CC1(C)C(=O)C(C)(C)C12SSC3(S2)C(C)(C)C(=O)C3(C)C	8209	1
1311134	predicted	3.6708646631799	5.03018000947948	enhancer	molregno	1311134	COC(=O)C1CCCCCCCCCCC12SCCCS2	8331	1
1306328	predicted	4.56850536025421	5.03018000947948	both	molregno	1306328	C1CCSCCCCSCCCCSCCCCSC1	1275	1
1320675	predicted	4.91975	5.03018000947948	both	molregno	1320675	C1CCC2SS[C@@H]3CCCCC3SS[C@@H]2C1	8152	1
1915303	predicted	3.22066607696505	5.03017889989225	enhancer	molregno	1915303	COc1cccc(CN2CCc3nc(sc3CC2)C(=O)N)c1.OC(=O)C(F)(F)F	10598	1
1473944	predicted	3.00857952948013	5.02999504231103	enhancer	molregno	1473944	Cc1ccc(CC(=O)Nc2ccc(cc2)c3nc4ccccc4s3)cc1	8892	1
1300349	predicted	3	5.02998356999402	enhancer	molregno	1300349	C[N+](C)([O-])C12CC3CC(CC(C3)C1)C2	8320	1
1951394	predicted	3.11106286136918	5.0299753612326	enhancer	molregno	1951394	COc1ccccc1N(Cc2ccccc2)S(=O)(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]	6173	1
1148215	predicted	3.00460013392567	5.02935560519374	enhancer	molregno	1148215	CN(C(c1ccc(O)cc1)c2c[nH]c3ccccc23)c4ccccc4	7497	1
1738565	predicted	3.01872979286146	5.02928360459703	enhancer	molregno	1738565	C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Cc23)N	364	1
1221948	predicted	3.02653701271522	5.02924887167439	enhancer	molregno	1221948	CC1N(Cc2ccc(cc2)c3ccc(F)nc3)S(=O)(=O)CCN(Cc4cn(CCC5OCCCO5)nn4)C1=O	7868	1
1475910	predicted	3.14883038245082	5.02923367745002	enhancer	molregno	1475910	CC(C)N1CCN(Cc2ccc(Cl)nc2)/C/1=N/[N+](=O)[O-]	8916	1
1530282	predicted	3.1779837453751	5.02923123555463	enhancer	molregno	1530282	[O-][n+]1ccc(COc2ccc3c(c2)n4ncc(I)c4n[n+]3[O-])cc1	813	1
1322233	predicted	4.51314035737807	5.0290985951368	both	molregno	1322233	[O-]S(=O)(=O)C(F)(F)F.C1CCC2=[N+](CC1)CC3Cc4ccsc4C=C23	8352	1
1324847	predicted	3.17310978429427	5.02876696816974	enhancer	molregno	1324847	NC1=C2C(CC(=O)NC2=C(C#N)C(=O)O1)c3ccccc3	8383	1
327610	predicted	3.25851606011499	5.0285434031082	enhancer	molregno	327610	NCCCC[C@H](COC(=O)N)NC(=O)CN(CCCCN)C(=O)OC[C@@H](N)CCC\N=C(\N)/N[N+](=O)[O-]	2532	1
1792070	predicted	3	5.02849040693708	enhancer	molregno	1792070	C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c2ccc3c(N)nc(N)nn23	64	1
1737050	predicted	3.1661316232413	5.02804754185726	enhancer	molregno	1737050	Cc1cc(ccc1[NH3+])c2ccc(N\N=C\3/C(=O)c4c([NH3+])cc(cc4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)c2	9642	1
1737050	predicted	3.1661316232413	5.02804754185726	enhancer	molregno	1737050	Cc1cc(ccc1[NH3+])c2ccc(N\N=C\3/C(=O)c4c([NH3+])cc(cc4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)c2	9642	1
1365296	predicted	3.02693971477949	5.02763952799747	enhancer	molregno	1365296	OC(=O)[C@@H]1CSC(=N1)c2ccc(Br)cc2	8630	1
283524	predicted	3.71620231942782	5.02761252572829	enhancer	molregno	283524	CN(C(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C)c3ccccn3	729	1
148013	predicted	3.05578247981221	5.02703624925034	enhancer	molregno	148013	OC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]2CCCN2)C(=O)N3CCC[C@H]3C(=O)O	858	1
56613	predicted	3.11833218694001	5.02703624925034	enhancer	molregno	56613	C[C@@H](Cc1ccccc1)N(C)CC2OC(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(O)C(O)C2O	433	1
1752452	predicted	3.22706528985288	5.02684510624988	enhancer	molregno	1752452	Cl.CN(C)CCCNc1c2c(C)cccc2nc3c1c(C)nn3C	9761	1
1290949	predicted	3.13868877625058	5.02660018064938	enhancer	molregno	1290949	COc1ccccc1\C=C\C2=NN(c3cccc(c3)S(=O)(=O)O)C4(C2)C(Cl)C(=O)N4c5nc6ccccc6s5	8166	1
260548	predicted	3.09826259039306	5.02643833163478	enhancer	molregno	260548	CCOC(=O)c1cnn2c(S)cc(C)nc12	150	1
1300051	predicted	3.14745638372774	5.02639769897415	enhancer	molregno	1300051	CC(=O)SS[C@@]1(Cl)C(C)(C)[C@](Cl)(SSC(=O)C)C1(C)C	8280	1
1535981	predicted	3.49375	5.02632927478444	enhancer	molregno	1535981	COC1=CC(=O)N2CCN(Cc3ccc(F)c(F)c3)CCC2=C1C(=O)N(C)Cc4nccs4	9185	1
1056642	predicted	3.2092887559483	5.02623146350688	enhancer	drug	CITRINALIN A	CC1(C)CC(=O)c2c(O1)ccc3c2NC(=O)[C@]34C[C@]5(CN6CCC[C@H]6C[C@@H]5C4(C)C)[N+](=O)[O-].OC(=O)C(F)(F)F	958	1
1056643	predicted	3.2092887559483	5.02623146350688	enhancer	drug	CITRINALINE B	CC1(C)CC(=O)c2c(O1)ccc3c2NC(=O)[C@]34C[C@]5(CN6CCC[C@@H]6C[C@@H]5C4(C)C)[N+](=O)[O-].OC(=O)C(F)(F)F	958	1
1038384	predicted	3	5.02593526719564	enhancer	molregno	1038384	CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3	1008	1
2055141	predicted	3.09610764682668	5.0259139443572	enhancer	molregno	2055141	C[N+]1(Cc2ccccc2)CCOCC1	11357	1
1836060	predicted	3.00381312421339	5.02562684259292	enhancer	molregno	1836060	CC(C)Oc1c(Cc2ccccc2)c(C)nn1c3ncc(cn3)C4CC4	10029	1
1300458	predicted	3.00571968632008	5.02528187725598	enhancer	molregno	1300458	O=P(Nc1ccccn1)(N2CC2)N3CC3	8456	1
1729482	predicted	4.19242709654657	5.02470309052217	enhancer	molregno	1729482	Cc1cc(nn1c2ccc(cc2)S(=O)(=O)NC(=S)NCC=C)C(=O)O	9602	1
58534	predicted	3.18612882040258	5.02464135392281	enhancer	molregno	58534	I.Nc1nc2c(CCCc3ccccc23)s1	1115	1
58534	predicted	3.18612882040258	5.02464135392281	enhancer	molregno	58534	I.Nc1nc2c(CCCc3ccccc23)s1	1115	1
500315	predicted	3	5.02463826923396	enhancer	molregno	500315	Cc1ccc2nc(Cl)c(\C=C/3\C(=O)N(c4ccccc34)c5c(Cl)cccc5Cl)cc2c1	337	1
265307	predicted	3.00575016740708	5.0245733244246	enhancer	molregno	265307	O[C@H]1[C@H](O[C@@H](COc2cccc3ncccc23)CN4CCN(CC4)C(=O)C(c5ccccc5)c6ccccc6)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O	1105	1
265308	predicted	3.00575016740708	5.0245733244246	enhancer	molregno	265308	O[C@H]1[C@H](O[C@H](COc2cccc3ncccc23)CN4CCN(CC4)C(=O)C(c5ccccc5)c6ccccc6)O[C@@H]([C@@H](O)[C@@H]1O)C(=O)O	1105	1
478196	predicted	3.01147818683277	5.02444034868081	enhancer	drug	ETHYLTRIMETHOXY BENZOATE	CCOC(=O)c1cc(OC)c(OC)c(OC)c1	3415	1
1432101	predicted	3.03523594430618	5.02432527329062	enhancer	molregno	1432101	COc1ccc(cc1)c2cc(CNC(=O)CNC(=O)OCc3ccccc3)on2	8805	1
1917113	predicted	3.14745638372774	5.02409117696413	enhancer	molregno	1917113	CCN1CC2(CCNCC2)COc3ccccc3S1(=O)=O.OC(=O)C(F)(F)F	10387	1
1090045	predicted	3.09351349062063	5.02387206009042	enhancer	molregno	1090045	FC(F)(F)c1ccc(Cl)c(Nc2nnc(s2)c3ccncc3)c1	7344	1
1470284	predicted	3.11880927771128	5.02356505771788	enhancer	molregno	1470284	CN1C(=O)C(C2=NN(C(C2)C3=COc4ccccc4C3=O)c5ccccc5)C(=O)N(C)C1=O	8899	1
629978	predicted	3.03367464347437	5.02355985684148	enhancer	molregno	629978	COC(=O)[C@@H]1COC(=N1)c2ccc(cc2)[N+](=O)[O-]	4346	1
1534342	predicted	4.254	5.02347415616995	enhancer	molregno	1534342	CCOC(=O)[C@]12CCC=C1N(Cc3ccc4OCOc4c3)C(=O)[C@H](CC(=O)NCC#C)C2	9168	1
1907362	predicted	3.91469515792396	5.02346924402132	enhancer	molregno	1907362	CN(C)c1ncccc1CNc2cc(ncn2)N3CCCC3CO	10718	1
1364916	predicted	3	5.0233698738595	enhancer	molregno	1364916	CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](O)C[N+]2([O-])Cc4cc5OCOc5cc34	8638	1
713432	predicted	3	5.02336859516179	enhancer	molregno	713432	FC(F)(F)c1nn(cc1C2CC2)c3ccc4C[C@@H](Cc4c3)N5CCCC5=O	4608	1
1963570	predicted	3.31238004405356	5.02320314560896	enhancer	molregno	1963570	CC(C)c1ccc2c(CC[C@H]3[C@](C)(CNC(=O)[C@@H]4C[C@H]4c5ccccc5)CCC[C@]23C)c1	10827	1
42110	predicted	3.34437948085052	5.0230238683109	enhancer	molregno	42110	CNCC\N=C(/S)\Nc1c(Cl)cccc1Cl.OC(=O)\C=C/C(=O)O	772	1
605094	predicted	3.09845562491625	5.02284444078316	enhancer	molregno	605094	O[C@H]([C@@H](O)C(=O)OCc1ccc(O)cn1)C(=O)NC[C@H]2OC([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O	271	1
609470	predicted	3	5.0224324694085	enhancer	molregno	609470	COc1ccc2C[C@@H]3C4[C@@H](C)CCC[C@]4(CCN3CC5CCC5)c2c1	242	1
609467	predicted	3	5.0224324694085	enhancer	molregno	609467	COc1ccc2C[C@@H]3C4CC(C)CC[C@]4(CCN3CC5CCC5)c2c1	242	1
1912402	predicted	3	5.02197903590702	enhancer	molregno	1912402	CCc1n[nH]c(n1)C2CN(CCO2)C(=O)CN3C=CC=CC3=O	10272	1
1878565	predicted	3.17310978429427	5.02197903590702	enhancer	molregno	1878565	CN1C=CC(=CC1=O)C(=O)N2CCOC(C2)c3nc(C)n[nH]3	10272	1
1878567	predicted	3.17310978429427	5.02197903590702	enhancer	molregno	1878567	CN1C=C(C=CC1=O)C(=O)N2CCOC(C2)c3nc(C)n[nH]3	10272	1
602315	predicted	3.0559540405925	5.02196256868022	enhancer	molregno	602315	COC(=O)C(CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CN2C(=O)C(=Nc3ccccc23)C	4205	1
1559357	predicted	3	5.02174225393365	enhancer	molregno	1559357	Cn1c(Br)c(Br)cc1c2onc(c2)c3ccccc3O	9208	1
1757662	predicted	3.4057090431513	5.02107629636409	enhancer	molregno	1757662	[Na+].[Na+].[Na+].Cc1c([nH]c2ccc(OS(=O)(=O)[O-])cc12)c3ccc(OS(=O)(=O)[O-])c(OS(=O)(=O)[O-])c3	9814	1
500176	predicted	3	5.02032235486725	enhancer	molregno	500176	COC1(O)C(=O)c2ccccc2OC1(OC)c3cn(nc3c4ccc(C)cc4)c5ccccc5	3444	1
1914668	predicted	3.19022818406258	5.02017893479579	enhancer	molregno	1914668	OC(=O)C(F)(F)F.O=C1CC[C@@]2(CC[C@@H](CC2)NCc3cocc3)N1	10305	1
1285855	predicted	3.19903096651001	5.01993408046252	enhancer	molregno	1285855	CCOP(=O)(CN1CCNCCN(CP(=O)(OCC)OCC)CC1)OCC	8160	1
1414163	predicted	3.01258330990419	5.01988586397179	enhancer	molregno	1414163	N[C@@H](Cc1ccccc1C#N)C(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N	271	1
1586167	predicted	3.85973510395693	5.01932333755402	enhancer	molregno	1586167	OCCCC1Oc2cccc3C(=O)c4cccc(O)c4C(=N1)c23	9351	1
1473252	predicted	3.39496130076008	5.01917273561221	enhancer	molregno	1473252	CN(C)Cc1c(nc2cc(C)ccn12)c3ccccc3Br	8891	1
571414	predicted	3	5.01911483769076	enhancer	molregno	571414	CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	1346	1
1797766	predicted	3	5.01911483769076	enhancer	molregno	1797766	CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C	1346	1
522972	predicted	3.08156407538713	5.01864796407669	enhancer	molregno	522972	OC(=O)[C@H](Cc1ccccc1)NC(=O)CN2C(=O)N(Cc3c[nH]cn3)C(=O)c4ccccc24	3439	1
144855	predicted	3.00766688987611	5.01863926621797	enhancer	molregno	144855	[O-][N+](=O)c1ccccc1c2oc(\C=N\N3CC(=O)NC3=O)nc2	1504	1
144536	predicted	3.00766688987611	5.01863926621797	enhancer	molregno	144536	[O-][N+](=O)c1ccc(cc1)c2oc(\C=N\N3CC(=O)NC3=O)nc2	1504	1
686474	predicted	3.0093280232198	5.01863039221503	enhancer	molregno	686474	CC1=Nc2c(Oc3cccc(NC(=O)c4cccc(c4)C(C)(C)C)c3)ccnc2NC1=O	4478	1
646003	predicted	3	5.01855079799478	enhancer	molregno	646003	OCCSC1=C(SCCO)C(=O)N(C1=O)c2ccc(Oc3ccccc3)cc2	4414	1
247345	predicted	3.14745638372774	5.01850548168514	enhancer	molregno	247345	COc1ccc2c(c1)c(CC(=N)N)c(C)n2Cc3ccccc3	1845	1
1472099	predicted	3.075786141389	5.01807574697541	enhancer	molregno	1472099	[O-][N+](=O)c1c(NCc2ccccc2)nc3ccccn13	8904	1
482282	predicted	3.03367464347437	5.01801712381602	enhancer	molregno	482282	CO[C@@]12C[C@@]34O[C@@H]3CC[C@H](C)[C@@]4(C)CC1=C(C)C(=O)O2	458	1
1897303	predicted	3.05092830409832	5.01772924592345	enhancer	molregno	1897303	O=C(NCCc1onc(n1)c2cccnc2)c3ccc(s3)C4CCCO4	9747	1
1875314	predicted	3.09803976474006	5.01765079206471	enhancer	molregno	1875314	OC(=O)c1ccc(cc1)S(=O)(=O)Nc2c(F)cccc2n3cccn3	10394	1
1732946	predicted	3.37808400327326	5.0175367701097	enhancer	molregno	1732946	C[C@H](NC(=O)[C@H](Cc1ccc(OC(F)(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)O	506	1
1208191	actual	3	5.01737409606942	enhancer	molregno	1208191	CC1CCN(Cc2nnnn2CCCC(=O)N(C)C3CCOC3)CC1	7766	1
865593	actual	3	5.01737409606942	enhancer	molregno	865593	CC(C)N(C(C)C)C(=O)C(=O)c1cccn1c2ccccc2C#N	6638	1
1220243	actual	3	5.01737409606942	enhancer	molregno	1220243	Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc2ncccc2C	4878	1
988485	actual	3	5.01737409606942	enhancer	molregno	988485	Cc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1	533	1
1159539	predicted	3.29421686954387	5.0169171215378	enhancer	molregno	1159539	CCOCCOc1ccc(cc1)c2cn3nc(SCC(C)C)ccc3n2	7525	1
261483	predicted	3.39937179812298	5.01675660638741	enhancer	molregno	261483	[I-].CCCCCCSC(=Cc1cccc[n+]1C)SCCCCCC	1435	1
63389	predicted	3	5.01630703135351	enhancer	molregno	63389	CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)Oc2cccc3C(=O)C(=CC(=O)c23)N4CC4	1242	1
1866412	predicted	3.2104829612694	5.01620386279864	enhancer	molregno	1866412	COc1ccccc1CN2CC[C@H]3[C@@H](C2)[C@@H](CN3C(=O)C)c4ccsc4	10203	1
554857	predicted	3.39179908053502	5.01608783512049	enhancer	molregno	554857	CC[N+]1(CCOC(=O)C(CO)c2ccccc2)CCCCC1	2183	1
1080151	predicted	3	5.01588066669613	enhancer	molregno	1080151	CC1=CCC(COc2ccccc2)OC3(C1)C(=O)N(Cc4ccccc4C(F)(F)F)c5ccccc35	7255	1
1114998	predicted	3	5.01588066669613	enhancer	molregno	1114998	CC1=CC(COCc2ccccc2)OC3(C1)C(=O)N(Cc4ccccc4C(F)(F)F)c5ccccc35	7255	1
1413246	predicted	3.71860984316004	5.01578021347908	enhancer	molregno	1413246	COc1ccc(cc1S(=O)(=O)N2CCOCC2)C(=O)NNC(=O)Cn3nc(C)cc3C	8729	1
1537334	predicted	3	5.01576449240564	enhancer	molregno	1537334	Cc1ncc2CN(CCc2c1CNC(=O)c3cncs3)C(=O)c4ccc(cc4)C(C)(C)C	9166	1
1511436	predicted	3.22601718040293	5.01552490997343	enhancer	molregno	1511436	CCN1CCC(=C(C1)C(=O)O[C@@H](C)Cc2ccc(OC)cc2)c3ccccc3	9058	1
1320760	predicted	3.94090647598264	5.01552490997343	enhancer	molregno	1320760	CCOC(=O)C1CC(=C(C)SCCCS1)C	8435	1
1866031	predicted	3.0853646631799	5.01547398261644	enhancer	molregno	1866031	CN(C)c1ncc(cn1)C(=O)N2CCC(CC2)c3nc(C)n4ccsc34	10120	1
1537339	predicted	3	5.01538079102949	enhancer	molregno	1537339	Cc1ccc(cc1C)C(=O)NCC(N2CCOCC2)c3ccc4OCOc4c3	4944	1
258527	predicted	3	5.01528656108557	enhancer	molregno	258527	CC1(Cn2cnc3c(O)ncnc23)CC(=C)C(=O)O1	932	1
1672365	predicted	3.06865906174536	5.01492704526504	enhancer	molregno	1672365	CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c3ccccc3C14CCN(Cc5nccs5)CC4	9562	1
608097	predicted	3	5.0147616811032	enhancer	molregno	608097	OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(NCc4c(Cl)cccc4Cl)ncnc23	67	1
608024	predicted	3	5.0147616811032	enhancer	molregno	608024	OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(NCc4cc(Cl)cc(Cl)c4)ncnc23	67	1
608104	predicted	3	5.0147616811032	enhancer	molregno	608104	OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Cl)c(Cl)c4)ncnc23	67	1
608096	predicted	3	5.0147616811032	enhancer	molregno	608096	OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(NCc4cc(Cl)ccc4Cl)ncnc23	67	1
607927	predicted	3	5.0147616811032	enhancer	molregno	607927	OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccc(Cl)cc4Cl)ncnc23	67	1
47030	predicted	4.08775	5.01418231642135	both	molregno	47030	CN(Cc1ccc(Cl)cc1)c2cnc3nc(N)nc(N)c3n2	671	1
1097196	predicted	3	5.01400427597705	enhancer	molregno	1097196	COC(=O)c1ccc(CN2C(=O)C3(OCCC=CC3C)c4c(Br)cccc24)cc1	7375	1
1853217	predicted	3.59875	5.01395201852119	enhancer	molregno	1853217	CC(C)(C)C(=O)N1C[C@@H](F)[C@H](C1)OCc2nc3ncccc3[nH]2	10339	1
1868222	predicted	3.35283081944082	5.01381068137352	enhancer	molregno	1868222	CC1CC(C1)NS(=O)(=O)c2ccc(nc2)C(F)(F)F	10463	1
1153289	predicted	3.38252655075103	5.01352151119556	enhancer	molregno	1153289	O=C1NC(=O)C(=C1c2cnc[nH]2)c3c[nH]c4ccccc34	8138	1
1853303	predicted	3.20143369300393	5.01315631318448	enhancer	molregno	1853303	O=C1CO[C@H]2CN(C[C@H]2N1Cc3ccncc3)C4CCOCC4	10382	1
1858898	predicted	3.20143369300393	5.01315631318448	enhancer	molregno	1858898	O=C1CO[C@@H]2CN(C[C@H]2N1Cc3ccncc3)C4CCOCC4	10382	1
1853641	predicted	3.20143369300393	5.01315631318448	enhancer	molregno	1853641	O=C1CO[C@H]2CN(C[C@H]2N1Cc3ccccn3)C4CCOCC4	10382	1
1877347	predicted	3.22381616237	5.01296054372762	enhancer	molregno	1877347	CNC(=O)c1cccc(CCNc2ccc(cn2)C#N)c1	10132	1
2061606	predicted	3.06996017414851	5.01275992975429	enhancer	molregno	2061606	O=C(Cc1ccc2c(Cc3ccccc23)c1)Nc4ccc(cc4)c5cccnc5	11407	1
1500981	predicted	3.30169349280201	5.01224452155292	enhancer	molregno	1500981	COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4ccc(cc4s3)[N+](=O)[O-]	9032	1
1500980	predicted	3.30169349280201	5.01224452155292	enhancer	molregno	1500980	COc1ccc(cc1)[n+]2noc([O-])c2CNc3nc4cc(ccc4s3)[N+](=O)[O-]	9032	1
203197	predicted	3.28075	5.01200395095333	enhancer	molregno	203197	CN1CCc2c(C1)c3nc(O)c(O)nc3cc2NC(=O)C	628	1
1914640	predicted	3	5.01174707868789	enhancer	molregno	1914640	COc1ccc(C[C@H]2CN(CC[C@H]2OCC3CC3)C4CCOCC4)cc1.OC(=O)C(F)(F)F	10302	1
1914649	predicted	3	5.01174707868789	enhancer	molregno	1914649	COc1ccc(C[C@H]2CN(CC[C@@H]2OCC3CC3)C4CCOCC4)cc1.OC(=O)C(F)(F)F	10302	1
1069087	predicted	3	5.01125268786747	enhancer	molregno	1069087	O=C(Cc1ccc2OCOc2c1)Cc3ccc4OCOc4c3	7161	1
1297474	predicted	3.12234611308069	5.01111289531147	enhancer	molregno	1297474	CCN(CC)S(=O)(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	8142	1
1920645	predicted	3.9908669318279	5.01110714758021	enhancer	molregno	1920645	CN1CCN(CC2CN(CC3CC3)Cc4nccn4C2)CC1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10222	1
466183	predicted	3.00694253591389	5.01098584388317	enhancer	molregno	466183	FC(F)(F)c1cc(c2ccccc2)c(C#N)c3nn4c(NC[C@@H]5CCCC[C@]45c6ccccc6)c13	3353	1
425868	predicted	3.03083404166768	5.0109702239703	enhancer	molregno	425868	Cc1cc(nn1Cc2cc(Cl)ccc2OCc3ccccc3)C(=O)Nc4ccccn4	3309	1
1785467	predicted	3.00169508328929	5.01069539270058	enhancer	molregno	1785467	OC(Cc1cn(CC(=O)c2ccc(F)cc2)nn1)c3ccc(cc3)S(=O)(=O)c4ccccc4	9928	1
2075956	predicted	3.01994803406177	5.00994341257186	enhancer	molregno	2075956	Cc1ccc(cc1)c2c3C[C@H]4C[C@@H](c3nc(N)c2C#N)C4(C)C	11469	1
1737834	predicted	3.30011265122878	5.00960848976715	enhancer	molregno	1737834	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)\C=N/OC)[C@@H]2O)OC[C@]1(C)O	9669	1
1737832	predicted	3.30011265122878	5.00960848976715	enhancer	molregno	1737832	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CNN)[C@@H]2O)OC[C@]1(C)O	9669	1
1737835	predicted	3.30011265122878	5.00960848976715	enhancer	molregno	1737835	CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)\C=N/N)[C@@H]2O)OC[C@]1(C)O	9669	1
2081282	predicted	3.10257458252573	5.00957700182982	enhancer	molregno	2081282	COc1cc(cc(OC)c1OC)N2C=Nc3c(Cl)cc(Cl)cc3C2=O	2641	1
1291644	predicted	3.06829173054392	5.00939052061801	enhancer	molregno	1291644	Cc1ccc2NC(=O)C(=Nc2c1)C(C#N)c3ccccc3	8131	1
1883624	predicted	3.17639504686642	5.00933760197406	enhancer	molregno	1883624	OC1(CNC(=O)NCC2(CC2)c3ccccc3Cl)CCOC1	10506	1
438917	predicted	3	5.00913832558124	enhancer	molregno	438917	C(c1ccc(cc1)c2cncnc2)n3ccnc3	3168	1
1521198	predicted	3.33213977740426	5.00878925158353	enhancer	molregno	1521198	COC(=O)[C@H](Cc1ccc2OP(=O)(O)OCc2c1)NC(=O)[C@H](CCC(=O)N)NC(=O)OCC3c4ccccc4c5ccccc35	9098	1
1521192	predicted	3.33213977740426	5.00878925158353	enhancer	molregno	1521192	COC(=O)[C@H](Cc1ccc2OP(=O)(O)OCc2c1)NC(=O)[C@H](CO)NC(=O)OCC3c4ccccc4c5ccccc35	9098	1
1423140	predicted	3	5.00831208074273	enhancer	drug	DIAPOROL F	CC1=C(CO)[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2CC1=O	8748	1
213109	predicted	3.02300066962833	5.00830106901564	enhancer	molregno	213109	CN(C[C@@H](CCN1CCC(CC1)c2ccc(cc2[S+](C)[O-])[S+](C)[O-])c3ccc(Cl)c(Cl)c3)C(=O)c4cc(cc5ccccc45)C#N	1456	1
1834490	predicted	3.03083404166768	5.00830106901564	enhancer	molregno	1834490	[Br-].[Br-].CN(C)CCC[N+](C)(C)CCCn1c2ccccc2[n+]3nc4c(cc13)c5cccc6cccc4c56	1374	1
445827	predicted	3.09363705926828	5.00818679407592	enhancer	molregno	445827	CC(=O)NC[C@H]1[C@@H]2[C@@H](O)C\C(=C\CC[C@@]3(C)O[C@H]3[C@H]2OC1=O)\C	3320	1
324337	predicted	3	5.00800271245424	enhancer	molregno	324337	CCN1\C(=N\N=C\c2ccc(cc2)[N+](=O)[O-])\SC(CC(=O)O)C1=O	2512	1
127345	predicted	3.34886719278787	5.00751625939682	enhancer	molregno	127345	CCOC(=O)N1C(C(=C(C)N=C1C(F)(F)F)C(=O)OC(C)C)c2ccccc2[N+](=O)[O-]	771	1
1223259	predicted	3.13051121871283	5.00706592324653	enhancer	molregno	1223259	Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1c3ccccc3O	7875	1
28367	predicted	4.11152412418824	5.00705957304468	enhancer	molregno	28367	CC(C)c1ccc(cc1)C(N2CCOCC2)c3cc(C)ns3	1044	1
1221382	predicted	3.03523890476306	5.00629923398814	enhancer	molregno	1221382	CC(C)[C@H]1COCCS(=O)(=O)N1Cc2cccc(c2)[N+](=O)[O-]	7841	1
1536738	predicted	3.09256714551855	5.00613940921838	enhancer	molregno	1536738	CN(C)S(=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)S(=O)(=O)c3ccc4OCCOc4c3	6144	1
99295	predicted	3.63475	5.00611947255857	enhancer	molregno	99295	CCCN1CCN(CC1)c2nc3ccc(cc3nc2N4CCN(CCC)CC4)\N=C\N(C)C	10	1
1831636	predicted	3.13643540705996	5.00599721969928	enhancer	molregno	1831636	COc1ccc2C(=O)CC(Oc2c1)c3ccc(OC(=O)c4ccc(F)cc4)c(OC(=O)c5ccc(F)cc5)c3	1306	1
1831633	predicted	3	5.00599721969928	enhancer	molregno	1831633	COc1ccc2C(=O)CC(Oc2c1)c3ccc(OC(=O)c4ccc(C)cc4)c(OC(=O)c5ccc(C)cc5)c3	1306	1
1318913	predicted	3.21495532420874	5.00592422266426	enhancer	molregno	1318913	CSc1[s+]sc(SC)c1[O-]	8277	1
1291070	predicted	3.24243071131402	5.00579306633141	enhancer	molregno	1291070	CCOP(=O)(OCC)\C(=C/N1C=CC(=O)NC1=S)\C(=O)OC	8198	1
298429	predicted	3	5.00565350140918	enhancer	molregno	298429	[O-][N+](=O)c1ccc(cc1)C(=O)N[C@H]2CN3CCC2CC3	2331	1
702385	predicted	3.1724407467933	5.00563573956864	enhancer	molregno	702385	C[C@@H]1CN[C@H]2[C@@H](C1)O[C@]3(CC[C@H]4[C@@H]5CC[C@@H]6Cc7n[nH]cc7C[C@]6(C)[C@H]5CC4=C(C)C3)[C@@H]2C	4527	1
1320503	predicted	3.22160728117339	5.00561130762184	enhancer	molregno	1320503	OC(N1C(Cc2c([nH]c3ccccc23)C1=C)C(=O)O)c4ccc(cc4)S(=O)(=O)O	7938	1
628527	predicted	3.45027273456042	5.00548990684899	enhancer	molregno	628527	Oc1ccc2C=C(C(=O)NCCNC(=O)C3=Cc4ccc(O)cc4OC3=N)C(=N)Oc2c1	4376	1
1200157	predicted	3.2104829612694	5.00544187640935	enhancer	molregno	1200157	CC(C)c1ccc(N\C(=N/O)\c2ccc(Oc3cc(C)cc(C)c3)nc2)cc1	7716	1
333348	predicted	3.32912757177902	5.00530843366763	enhancer	molregno	333348	COC(=O)c1nc(oc1C)c2csc(n2)[C@@H](NC(=O)C(C)(C)C)C(C)C	2571	1
1306429	predicted	3	5.00470583093775	enhancer	molregno	1306429	C[C@H]1C[C@H](C=C(C)C)c2c(C)c3ncoc3c4[C@@H](C)CC[C@H]1c24	3327	1
412815	predicted	3	5.00465283347603	enhancer	molregno	412815	COc1ccc2C(=O)N(Cc3cc(Br)ccc3NC(=O)c4ccccn4)C(=O)c2c1OC	2313	1
1424388	predicted	3.03367464347437	5.00464988085873	enhancer	molregno	1424388	COc1c2cc(ccc2nn1c3ccccc3)[N+](=O)[O-]	8757	1
133462	predicted	3.00673492869487	5.00438714959724	enhancer	molregno	133462	CN1C(=O)N(C)c2ncn(COC(=O)c3cccc(CN4CCOCC4)c3)c2C1=O	936	1
1611820	predicted	3	5.00435957933034	enhancer	molregno	1611820	CN1C(=O)C(\C=N\n2cnnc2)C(=O)N(C)C1=O	9446	1
425680	predicted	3.05484959999419	5.0042514916139	enhancer	molregno	425680	CCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O/C/1=N\OC(=O)Nc2ccccc2	3275	1
1288298	predicted	3.02300066962833	5.00414397116624	enhancer	molregno	1288298	CC1=Nc2ccc(NC3OC(CO)C(O)C(O)C3O)cc2C(=O)N1c4ccccc4	8080	1
494921	predicted	3.01533377975222	5.00414397116624	enhancer	molregno	494921	O(c1ccccc1)c2ccc3[nH]c4c(ncc5[nH]c6ccccc6c45)c3c2	3092	1
617163	predicted	3	5.00413842770732	enhancer	molregno	617163	Clc1ccc(NC(=O)c2cnn3ccccc23)cc1	4288	1
1159537	predicted	3.14654445537695	5.0039303159414	enhancer	molregno	1159537	CCCCSc1ccc2nc(cn2n1)c3ccc(OCCOCC)cc3	7525	1
1305160	predicted	3	5.00389794044722	enhancer	molregno	1305160	CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cn1)C(=O)N	1573	1
964	predicted	3.22821245607028	5.00387587244069	enhancer	molregno	964	COc1c2OC(=O)C=Cc2c(COCCCO)c3ccoc13	1248	1
1620960	predicted	3	5.00372098519075	enhancer	molregno	1620960	Cn1c(cc2cc(NC(=O)C3(CCCNC3)NC(=O)c4ccc5c(c4)nc(c6cocc6)n5C7CCCCC7)ccc12)C(=O)O	7488	1
1920398	predicted	3.15278491229497	5.00365812772749	enhancer	molregno	1920398	CO[C@H]1CCN(C2CCC2)[C@@H]3CN(Cc4ccncc4)C[C@H]13.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10328	1
1856483	predicted	3	5.00361414573348	enhancer	molregno	1856483	O=C(NC1CCN(CC1)c2nccs2)c3cccs3	6794	1
1342395	predicted	3.49443879076616	5.00350457510937	enhancer	molregno	1342395	CC[C@@H](C)OSSO[C@H](C)CC	8517	1
1342195	predicted	3.49443879076616	5.00350457510937	enhancer	molregno	1342195	CC[C@H](C)OSSO[C@@H](C)CC	8517	1
1141517	predicted	3.35589845622112	5.0034001621005	enhancer	molregno	1141517	COCCCOCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1	7453	1
1537766	predicted	3	5.00312852924454	enhancer	molregno	1537766	COc1ccccc1CC(=O)NCc2nn(nc2C)c3ccccc3	9178	1
1963174	predicted	3	5.00293489831	enhancer	molregno	1963174	CCCN1C(=O)N(CCC)c2c3C(OCCn3c(c4ccccc4)c2C1=O)C5CCCCC5	10825	1
1327050	predicted	3.1273385074798	5.00289736057151	enhancer	molregno	1327050	CCOP(=Nc1ccc(cc1)N(C)C)(OCC)OCC	8385	1
1201479	predicted	4.25922297677964	5.00259817968447	both	molregno	1201479	CSCCN\C(=N/O)\c1ccc(Oc2cc(C)cc(C)c2)nc1	7715	1
1966950	predicted	3.19370744622925	5.00241223534215	enhancer	molregno	1966950	O=S(=O)(Nc1ccc(Oc2cccnc2)cc1)c3ccccc3	1648	1
951952	predicted	3.11648325223796	5.00205413396606	enhancer	molregno	951952	Cc1c(Cl)ccc2sc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4)nc12	6995	1
347206	predicted	3.22435239263516	5.00138146894363	enhancer	molregno	347206	CCOc1nc2ccccc2nc1C(=O)Nc3cc(CN4CCOCC4)c(O)c(c3)N5CCOCC5	2669	1
161396	predicted	3.19684797677964	5.00102161731321	enhancer	molregno	161396	COC(OC)(C(=O)NCCCCCCN=C(N)N)C(=O)NCCCCNCCCN	1013	1
1856931	predicted	3.19897000433602	5.00031981718292	enhancer	molregno	1856931	O=C(C1CCCO1)N2CCc3nnc(Cn4cccc4)n3CC2	10450	1
1856965	predicted	3.19897000433602	5.00031981718292	enhancer	molregno	1856965	O=C(C1CCCO1)N2CCCn3c(Cn4cccc4)nnc3C2	10450	1
1059174	predicted	3.16816026640342	5.00014468862684	enhancer	drug	COMPLANADINE A	C[C@@H]1C[C@H]2Cc3nc(ccc3[C@]4(C1)NCCC[C@H]24)c5cnc6C[C@@H]7C[C@@H](C)C[C@]8(NCCC[C@H]78)c6c5	7116	1
1223701	actual	3	5	enhancer	molregno	1223701	CCOC(=O)C[C@@H]1N(C2CCCC2)S(=O)(=O)c3ccc(F)cc13	7825	1
124040	predicted	3	4.99991992623066	enhancer	molregno	124040	CCCCC(C)\C=C(/C)\C(=O)O[C@@H]1CC[C@H](C(=O)O\C(=N\C2CCCCC2)\NC3CCCCC3)[C@@]4(C)C[C@@H](C(=C)C=O)C(=O)C=C14	130	1
1243590	predicted	3.41638901721267	4.99965651549835	enhancer	molregno	1243590	CN1OC[C@@H]2CN([C@@H](C[C@H]12)c3cccc(c3)N4CCOCC4)C(=O)C(C)(C)C	7853	1
609208	predicted	3.18237824126567	4.99955867823943	enhancer	molregno	609208	CO[C@@]12CCC(=O)C[C@@]13CCN(CC4CC4)[C@@H]2Cc5cccc(O)c35	1190	1
1248588	predicted	3.16312815077426	4.99889804931817	enhancer	molregno	1248588	C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]3[C@@H]4CC[C@](O)([C@@H](O)CO)[C@@]4(C)C[C@H](O)[C@H]23	308	1
127222	predicted	3.17161558547045	4.99852431884878	enhancer	molregno	127222	NC(=O)[C@H](CO)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2	139	1
127255	predicted	3.1543650832492	4.99852431884878	enhancer	molregno	127255	OC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H]2CCCN2)C(=O)O	139	1
1586165	predicted	3	4.99839450609648	enhancer	molregno	1586165	OCCCCC1Oc2cccc3C(=O)c4cccc(O)c4C(=N1)c23	9351	1
1014449	predicted	3	4.99804829460239	enhancer	molregno	1014449	CCc1ccccc1NC(=O)N2CCN(CC2)c3cc(ccc3C)c4noc(C)n4	6839	1
1960802	predicted	3.87260207372663	4.99801841547151	enhancer	molregno	1960802	C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCN=[N+]=[N-]	1959	1
1875620	predicted	3.67925	4.99799242875277	enhancer	molregno	1875620	FC(F)(F)CN1CCC(C1)NC(=O)NCc2ccc(cc2)C#N	10434	1
282010	predicted	3	4.99784974414904	enhancer	molregno	282010	CCOc1cccnc1C(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)C(C)C	2122	1
1202272	predicted	3.09154209394262	4.99784974414904	enhancer	molregno	1202272	COc1ccc(CN\C(=N/O)\c2cccnc2Oc3ccc(C)c4CCCc34)cc1	7703	1
116121	predicted	3.33790165688308	4.99784974414904	enhancer	molregno	116121	NC(=O)c1cc(COP(=O)(N)N(CCBr)CCBr)sc1[N+](=O)[O-]	2003	1
1295019	predicted	3.03960309257043	4.99760497212977	enhancer	molregno	1295019	Nc1cccc(\C=C\CN2CCN(CCOC(c3ccccc3)c4ccccc4)CC2)c1.OC(=O)\C=C/C(=O)O	193	1
1588742	predicted	3.09256714551855	4.99743846466445	enhancer	molregno	1588742	[Br-].[Br-].CC[N+](CC)(CC\N=C\1/C[C@H]2CC[C@]1(C)C2(C)C)Cc3ccc(C[N+](CC)(CC)CC\N=C\4/C[C@H]5CC[C@]4(C)C5(C)C)cc3	9368	1
164502	predicted	3.20231605710724	4.99739118123574	enhancer	molregno	164502	CCCC1(CCC)CCC2(CCN(CCCN(C)C)CC2)CC1	1037	1
1606247	predicted	3.03667003964069	4.99729434229064	enhancer	molregno	1606247	NNC(=O)c1ccnc(c1)[N+](=O)[O-]	9413	1
1533505	predicted	3.07454557415615	4.99719827034163	enhancer	molregno	1533505	CC(C)C(N1CCC(O)(CC1)c2ccc(Cl)cc2)C(=O)NC3CCCC3	9175	1
239068	predicted	3.12511392090672	4.99694785568803	enhancer	molregno	239068	[O-][n+]1ccccc1S(=O)(=O)Cc2ccccc2I	1114	1
100738	predicted	3.02037132163933	4.99654996804341	enhancer	drug	BUNITROLOL	CC(C)(C)NCC(O)COc1ccccc1C#N	222	1
412449	predicted	3.24095363417061	4.9964066119783	enhancer	molregno	412449	CC(=O)Oc1ccccc1C(=O)OCCO[N+](=O)[O-]	3093	1
1322324	predicted	3	4.99612283948713	enhancer	molregno	1322324	COc1ccc2OC(=CC(=O)c2c1)c3cccnc3	230	1
511993	predicted	3.07100511300482	4.9960845100598	enhancer	molregno	511993	COc1ccccc1c2cccc(c2)C(=O)N3CCc4c(C3)[nH]c5ccccc45	840	1
1910414	predicted	3.03950145091909	4.9960377842413	enhancer	molregno	1910414	FC(F)(F)c1cc(n[nH]1)C2CCCN(C2)C(=O)c3ccc[nH]3	10710	1
257207	predicted	3.1543346021622	4.99600646129062	enhancer	molregno	257207	C[N+]1(CC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)C[N+]4(C)CCOCC4)CCOCC1	846	1
1143704	predicted	3	4.99558710498655	enhancer	molregno	1143704	[Cl-].CC1(C[N+](C)(C)C)COC(=O)N1Cl	7464	1
500240	predicted	3	4.99551555476665	enhancer	molregno	500240	COC1(O)C(=O)c2ccccc2OC1(OC)c3cn(nc3c4ccc(Br)cc4)c5ccccc5	3444	1
1411067	predicted	3.18278867192686	4.99534320635947	enhancer	molregno	1411067	CN1OC[C@@H]2CN[C@@H](C[C@H]12)c3cccc(c3)c4ccccc4	8697	1
1952871	predicted	3	4.99514311234452	enhancer	molregno	1952871	COc1ccc(NCc2ccc(cc2)N(C)C)cc1	10776	1
1752323	predicted	3.27793822593187	4.99473240202137	enhancer	molregno	1752323	CCN(CC)c1ccccn1	1771	1
1884187	predicted	3.1779837453751	4.99468816640951	enhancer	molregno	1884187	CC(C)NC(=O)CNC(=O)C12CCC(=O)N1c3cc(Cl)ccc3S2	10583	1
1323196	predicted	3.14327794969197	4.99448669273465	enhancer	molregno	1323196	CCCCNC(=O)OCCN=C1c2ccccc2C=Cc3ccccc13	8261	1
1288751	predicted	3.14201022600963	4.99430186880011	enhancer	molregno	1288751	COc1cccc(c1)N2C(=O)[C@H]3[C@H]4CC(CC[C@H]4c5c([nH]c6ccccc56)[C@H]3C2=O)C(C)(C)C	8088	1
1893968	predicted	3.0857525134206	4.99420969910128	enhancer	molregno	1893968	CN1C[C@H](C[C@H]1C(=O)O)n2cnc(c3ccccc3)c2c4coc(C)n4	10142	1
609614	predicted	3.45489663093215	4.99412022651254	enhancer	molregno	609614	[Cl-].[Cl-].C[N+]12CC[C@@]34[C@@H]1C[C@H]5[C@H](CCO[C@@H]6[C@H]5[C@@H]3N([C@@H]7OCC[C@@H]8C[N+]9(C)CC[C@@]%10%11[C@@H]9C[C@@H]8C7[C@@H]%10N6c%12ccccc%11%12)c%13ccccc4%13)C2	1186	1
853367	predicted	3	4.99386248735148	enhancer	molregno	853367	Cc1ccc(Cn2ccc(NC(=O)c3cc4nc5c(CCc6ccccc56)c(n4n3)C(F)(F)F)n2)cc1	6044	1
1865434	predicted	3.17699031308389	4.99367740652907	enhancer	molregno	1865434	Cc1ccc2OC3(CCN(CC3)C(=O)c4sccc4C)CNC(=O)c2c1	10602	1
1865475	predicted	3.03498008707425	4.99367740652907	enhancer	molregno	1865475	Cc1ccc2OC3(CCN(CC3)C(=O)c4csc(C)c4)CNC(=O)c2c1	10602	1
710333	predicted	3.25139320797522	4.99328963946333	enhancer	molregno	710333	Cc1ccc2N\C(=C/C(=O)c3ccccc3Cl)\C(=O)Oc2c1	4582	1
1115421	predicted	3.74475	4.99323478593912	enhancer	molregno	1115421	NC(=O)C1CCN(CC1)c2nc(cs2)c3ccc(N)cc3	5999	1
1535186	predicted	3	4.99247700127035	enhancer	molregno	1535186	OC[C@@H]1Nc2ccc(cc2[C@H]3[C@@H]1CCN3C(=O)c4ccccc4)C#Cc5cccc(F)c5	8677	1
1420237	predicted	3.12111848585092	4.99191680883645	enhancer	molregno	1420237	CC(C(=O)O)c1ccc(C(N2CCCC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	1
1858646	predicted	3.66408404166767	4.99191680883645	enhancer	molregno	1858646	O=C(C1CCOC1)N2CCc3ncnc(c3CC2)c4cccnc4	10419	1
104465	predicted	3.0611552241944	4.99120155823765	enhancer	molregno	104465	OC(CN1CC1)Cn2ccnc2[N+](=O)[O-]	721	1
1910613	predicted	3	4.99098743257969	enhancer	molregno	1910613	CC(CNC(=O)c1c(C)onc1C)N(C)C	10713	1
1326218	predicted	3.23301643022133	4.99061618466171	enhancer	molregno	1326218	O=C1NC23CCCCC2C1(C#N)C(C#N)(C#N)C(N3)c4ccccc4	8312	1
255414	predicted	3.02525598260577	4.98984717888126	enhancer	molregno	255414	N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC\N=C(\N)/N[N+](=O)[O-])C(=O)N	2193	1
2073845	predicted	3.70891026640342	4.9898310125096	enhancer	molregno	2073845	Cc1cccc(OCCCNCC(O)c2ccccc2)c1C	11450	1
1278682	predicted	3.01683732173719	4.98956145780881	enhancer	molregno	1278682	OC[C@H](O)CNc1nc(C(=O)NCC(O)CO)c(NC[C@@H](O)CO)nc1C(=O)NCC(O)CO	8055	1
1278681	predicted	3.02020478608462	4.98956145780881	enhancer	molregno	1278681	OC[C@@H](O)CNc1nc(C(=O)NCC(O)CO)c(NC[C@H](O)CO)nc1C(=O)NCC(O)CO	8055	1
1180352	predicted	3.62716361495323	4.98914035608965	enhancer	molregno	1180352	OCC1CCN(Cc2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccc(O)c(O)c4)CC1	7662	1
334955	predicted	3.04232591688693	4.98861266952828	enhancer	molregno	334955	COc1ccc2[nH]c(nc2c1)c3ccc(NC(=O)Nc4ccc(cc4)c5nc6cc[nH]cc6n5)cc3	2585	1
1143639	predicted	3	4.98860077176448	enhancer	molregno	1143639	CCCCCCN1CCc2c(C1)c3cc(I)ccc3n2C	4199	1
1337726	predicted	3.00571968632008	4.98858753228095	enhancer	molregno	1337726	COc1cc(NC(C)CCCNC(=O)CC[C@@H](NC(=O)[C@H](N)CCCNC(=N)N)C(=O)O)c2nc(ccc2c1)C(C)(C)C	8497	1
492396	predicted	3.17011005053433	4.98827627786386	enhancer	molregno	492396	CN1N(C(=O)C(=C1C)NC(=O)c2c(N)[nH]nc2Nc3ccccc3)c4ccccc4	3507	1
1920844	predicted	3.11458868422123	4.98792275659584	enhancer	molregno	1920844	Cc1ccc(CN(CCCn2ccnc2)Cc3c[nH]cn3)s1.OC(=O)CC(O)(CC(=O)O)C(=O)O	10204	1
253013	predicted	3.06821770352998	4.98783111851703	enhancer	molregno	253013	CCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c2ccc(OC(=O)C)c(OC(=O)C)c2	1639	1
1672699	predicted	3.03064779765416	4.98776908677388	enhancer	molregno	1672699	[Cl-].CCCCn1cc[n+](C)c1	9535	1
1362593	predicted	3.0068636235841	4.98752920192925	enhancer	molregno	1362593	NC(CCC(=O)NC(CNCC(=O)O)CSCCN1C(=O)C=CC1=O)C(=O)O	8626	1
394926	predicted	3.05290739610867	4.98685425717521	enhancer	molregno	394926	CCOC(=O)c1ccc(cc1OCCN(CC)CC)N2Cc3ccccc3C2=O	2995	1
113777	predicted	4.15694603497829	4.98666052493904	enhancer	molregno	113777	COc1cc(ccc1c2nc3c(N)cncc3[nH]2)[S+](C)[O-]	127	1
2061608	predicted	3.11629550898233	4.98626454112066	enhancer	molregno	2061608	O=C(Cc1ccc2c(oc3ccccc23)c1)Nc4ccc(cc4)c5cccnc5	11407	1
1536782	predicted	3.11015	4.98624322828388	enhancer	molregno	1536782	O=C(NCC1CCOCC1)c2cccc3c(coc23)c4cccnc4	9159	1
227289	predicted	3	4.98611470207374	enhancer	molregno	227289	COc1ccc2[C@H]3NCCC[C@H]3[C@@H](c4ccc(C)cc4)c2c1	978	1
1743358	predicted	3.06996017414851	4.9856787492964	enhancer	molregno	1743358	Cl.CC(=O)OC1(CCN(Cc2ccccc2)CC1)c3ccccc3Cc4ccccc4	9693	1
297543	predicted	3.00575016740708	4.98564815472403	enhancer	molregno	297543	CN1CCc2cc(Cl)c3c(cnn3C)c2[C@H](C1)c4ccccc4	2322	1
1836438	predicted	3.02840204520193	4.98474137823811	enhancer	molregno	1836438	CCOC(=O)C1=C(C)NC2=C(C1c3ccc(cc3)c4ccc(O)cc4)C(=O)CC(C)(C)C2	4127	1
1298929	predicted	3	4.98467514156679	enhancer	molregno	1298929	CC(C)(C)OC(=O)NCCNC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O	8197	1
1300568	predicted	3.24239510428813	4.98450397597639	enhancer	molregno	1300568	CCOC(=O)CNC(=O)C(CSCc1ccc(Br)cc1)NC(=O)CCC(N)C(=O)OCC.CC(=O)O	1381	1
642477	predicted	3	4.98450397597639	enhancer	molregno	642477	CCCOC(=O)CNC(=O)C(CSCc1ccc(Br)cc1)NC(=O)CCC(N)C(=O)OCCC	1381	1
642485	predicted	3.32546091590878	4.98450397597639	enhancer	molregno	642485	CCOC(=O)CNC(=O)C(CSCc1ccc(Br)cc1)NC(=O)CCC(N)C(=O)OCC	1381	1
1173323	predicted	3	4.98439010949748	enhancer	molregno	1173323	CS(=O)(=O)N(COC(=O)c1ccccc1)c2ccc(cc2Oc3ccccc3)[N+](=O)[O-]	7611	1
866465	predicted	3	4.98417113898309	enhancer	molregno	866465	CC(C)NC(=O)CN1C(=O)N=C(c2ccccc2F)c3cc(Cl)ccc13	6844	1
1734792	predicted	3.20148505356067	4.98386983605227	enhancer	molregno	1734792	CCCCCOc1cccnc1NC(=O)C2=CN=C3C=CC=CN3C2=O	7912	1
1917675	predicted	3.35635033239723	4.98385017750531	enhancer	molregno	1917675	Cn1cc(cn1)c2ncnc3CCN(CC4CCOC4)CCc23.OC(=O)C(F)(F)F	10542	1
251576	predicted	3.04681852963414	4.98377470834484	enhancer	molregno	251576	C[C@@H]1CC2C3CCC4=Cc5c(CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CO)cnn5c6ncccn6	1739	1
545335	predicted	3.1710160034884	4.98376479826675	enhancer	molregno	545335	Cl.CCCCCCCCCCCCCCN=C1C=CN(Cc2ccccc2)C=C1	185	1
1491357	predicted	3.16217032660339	4.98358140093633	enhancer	molregno	1491357	Cc1ccc2[nH]c(c3ccccc3)c(c4cc(nc5ncnc(N)c45)c6ccc(Cl)cc6)c2c1	6631	1
1590921	predicted	3.73785008198603	4.98356139302076	enhancer	molregno	1590921	NC(=N)c1c(F)cc(cc1F)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)C(=O)N(Cc5ccc(F)cc5)C3=O	8705	1
1590844	predicted	4.30575	4.98356139302076	both	molregno	1590844	NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4N2CCC4(F)F)C(=O)N(Cc5ccc(F)cc5)C3=O	8705	1
1590852	predicted	3.71484941235771	4.98356139302076	enhancer	molregno	1590852	NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4CC(F)(F)CN24)C(=O)N(Cc5ccc(F)cc5)C3=O	8705	1
706748	predicted	3.22598600462628	4.98314637845517	enhancer	molregno	706748	NCCCCNC(=O)c1c2CCCCc2sc1NC(=O)Cn3nc(c4CCCCc34)C(F)(F)F	4566	1
52819	predicted	3	4.98297644362791	enhancer	molregno	52819	COc1ccc(CCN(C)CCCN2CCCc3cc(OC)c(OC)cc3C2=O)cc1OC	1832	1
1892517	predicted	3.1135976903638	4.98292448380081	enhancer	molregno	1892517	COc1cccc(Cn2ncnc2CNC(=O)C)c1	10514	1
1240375	actual	3	4.98262590393058	enhancer	molregno	1240375	CC(C)Cc1nnc(NC(=O)CCC(=O)NC2CCCc3ccccc23)s1	7907	1
1214803	actual	3	4.98262590393058	enhancer	molregno	1214803	COc1ccccc1CNC(=O)COc2cccc(c2)n3cnnn3	7890	1
627123	predicted	3.07784270725055	4.98210516863641	enhancer	drug	COUMABIOCIN E	CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3C(=C(NC(=O)c4ccc(O)c(CC(O)C(=C)C)c4)C(=O)Oc3c2C)O)OC1(C)C	4377	1
1268142	predicted	3	4.98195521925782	enhancer	molregno	1268142	Cc1ccc(NC(=O)CC(NCCc2ccccc2)C(=O)O)cc1C	7024	1
1290463	predicted	3	4.98195521925782	enhancer	molregno	1290463	Ic1cc2OCOc2cc1C3SCCCS3	8332	1
17072	predicted	3.16721312757975	4.98168766384581	enhancer	molregno	17072	CC(C)(C)Nc1nc(nc2ccccc12)c3ccccc3	1782	1
547348	predicted	3.03936959535593	4.98164207501773	enhancer	molregno	547348	Cl.C(CCNCCCCN[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)C2)CNCCCCNC45C[C@@H]6C[C@@H](C[C@@H](C6)C4)C5	1865	1
1949080	predicted	3.67687280619542	4.98148906728282	enhancer	molregno	1949080	Nc1scnc1c2nc3ccccc3[nH]2	9668	1
27002	predicted	3.04933446666828	4.98142006606907	enhancer	molregno	27002	CC(C)(C)OC(=O)NNC(=NCC(=O)O)NNC(=O)OC(C)(C)C	116	1
558715	predicted	3	4.9811782366672	enhancer	molregno	558715	C\C\1=C\CC[C@@]2(C)O[C@H]2[C@H]3OC(=O)[C@@H](CN4CCCC4)[C@@H]3CC1.OC(=O)\C=C\C(=O)O	3320	1
565811	predicted	3.1779837453751	4.9811782366672	enhancer	molregno	565811	CCN(CC)C[C@H]1[C@@H]2CC\C(=C/CC[C@@]3(C)O[C@H]3[C@H]2OC1=O)\C.OC(=O)\C=C\C(=O)O	3320	1
1634579	predicted	3	4.98071690244415	enhancer	molregno	1634579	CC1=C(C)C(=O)N(N1)C2=NCCN2	8428	1
1516469	predicted	3.02300066962833	4.98067492414233	enhancer	molregno	1516469	ON1CCN/C/1=N/c2ccc(cc2)C(=O)Nc3ccc(cc3)\N=C\4/NCCN4O	9087	1
1829690	predicted	3.12502042113057	4.98008234020184	enhancer	molregno	1829690	[O-][N+](=O)c1ccc(\C=N\NC(=O)CCC2=Nc3ccccc3C(=O)N2)cc1	9424	1
1321712	predicted	4.3943783415287	4.97596913131142	both	molregno	1321712	Cc1ccc(cc1)S(=O)(=O)OI(O)CC(F)(F)F	8437	1
1302280	predicted	4.70575	4.89545281090954	both	molregno	1302280	C1CSCCSS[C@@H]2CCCCC2SC1	8152	1
11441	predicted	4.809	4.87724823712007	both	molregno	11441	CC(C)N(CCC(CCN1CC2CCC1CC2)(C(=O)N)c3ccccc3)C(C)C	2185	1
1872712	predicted	4.45305927771128	4.85490123870289	inhibitor	molregno	1872712	Fc1ccc(Cc2noc(n2)C3CCCN3CC(=O)NC4CC4)cc1	10568	1
500642	predicted	4.33425	4.85373258766148	inhibitor	molregno	500642	COc1cccc(F)c1C2SCC(=O)N2c3cccc(C)c3	285	1
198970	predicted	4.38832378263719	4.83806082061497	inhibitor	molregno	198970	CC(C)CCSSCCC(C)C	1303	1
621309	predicted	4.4505	4.83570913239626	both	drug	BENDAZAC LYSINE	NCCCC[C@H](N)C(=O)O.OC(=O)COc1nn(Cc2ccccc2)c3ccccc13	4335	1
621309	predicted	4.4505	4.83570913239626	both	drug	BENDAZAC LYSINE	NCCCC[C@H](N)C(=O)O.OC(=O)COc1nn(Cc2ccccc2)c3ccccc13	4335	1
1752516	predicted	4.445	4.82320522601412	both	molregno	1752516	O=[11C]1NC(=O)NC12CCCCCCC2	9774	1
99447	predicted	5.1405	4.8107994400712	inhibitor	molregno	99447	NC(=O)CCc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O	614	1
1883797	predicted	4.45434168438788	4.807954744606	both	molregno	1883797	CCc1c(C)nc2ccccc2c1N3CCC(CC3)NC(=O)C	10209	1
1729481	predicted	4.47575	4.7910712726647	both	molregno	1729481	CCNC(=S)NS(=O)(=O)c1ccc(cc1)n2nc(cc2C)C(=O)O	9602	1
1342183	predicted	4.35725066962833	4.7855208391186	inhibitor	molregno	1342183	CCCCSSSSCCCC	1275	1
629734	predicted	4.296276607024	4.78354938060621	both	molregno	629734	CC1=CCCC(C)(C)C1\C=C\C(C)(O)c2ccsc2	4356	1
11489	predicted	4.809	4.76415042934322	inhibitor	molregno	11489	CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(=O)N)c1ccc(C)cc1)C(C)C	2185	1
11328	predicted	4.809	4.76415042934322	both	molregno	11328	CC(C)N(CCC(CCN(C(C)C)C(C)C)(C(=O)N)c1ccccc1C)C(C)C	2185	1
298448	predicted	4.35725066962833	4.73585100839572	both	molregno	298448	CCCCCCCC[C@@]1(C)SC(=O)C(C)(CC=C)C1=O	2328	1
1916012	predicted	4.33425	4.70125505754563	inhibitor	molregno	1916012	CS(=O)(=O)NC[C@@H]1OC[C@H]2CN(Cc3ccsc3)CC[C@@H]12.OC(=O)C(F)(F)F	10348	1
426271	predicted	4.36812214903232	4.67952553364799	inhibitor	molregno	426271	CCS(=O)(=O)CCSc1nnc(s1)c2ncc([N+](=O)[O-])n2C	3308	1
1838583	predicted	4.36374127674555	4.6618231022905	both	molregno	1838583	[O-][S+](CCC(=C(F)F)F)c1nccs1	10050	1
668310	predicted	4.46951597574683	4.64956314266548	both	molregno	668310	Cc1ccccc1C2C\C(=N/N=C(N)N)\c3c(C)ccnc3C2	823	1
1893928	predicted	4.40166201221873	4.64956314266548	inhibitor	molregno	1893928	CN(C)CCN(Cc1sccc1C)C(=O)c2ccc(nc2)C#N	10141	1
438368	predicted	4.46696649315656	4.61377099092215	inhibitor	molregno	438368	NC(CCC(=O)Nc1cccc2ccccc12)C(=O)N3CCNCCNCCNCC3	3187	1
146442	predicted	5.07045532420874	4.59506710264832	both	molregno	146442	CCOC(=O)c1nc(O)c2cc3ccc(F)cc3nc2n1	195	1
146476	predicted	5.12336272031741	4.59506710264832	both	molregno	146476	CCOC(=O)c1nc(O)c2cc3cc(F)ccc3nc2n1	195	1
2004938	predicted	4.68068223261834	4.58117372508572	inhibitor	molregno	2004938	Oc1c2C=CN(Cc3ccccc3)C(=O)c2c(nc1C(=O)NCc4ccnnc4)C#N	4935	1
521858	predicted	4.47991883979801	4.54760192730894	both	molregno	521858	COC(=O)COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2	3572	1
1308602	predicted	4.49225	4.54603180366306	both	molregno	1308602	Nc1nnc(N)n1NC(=O)C(=O)Nc2ccc(cc2)[N+](=O)[O-]	8430	1
666561	predicted	4.29335764682668	4.54100483474967	both	molregno	666561	CC(NCc1cc2ccccc2[nH]1)c3cccc4ccccc34	7543	1
149215	predicted	5.104	4.53040597851891	inhibitor	molregno	149215	Nc1cc2c3=CC(=N)C(=O)c4c(O)ccc(c5ccc(O)c(c1O)c25)c34	1460	1
1879574	predicted	4.47688052244553	4.52763233972406	inhibitor	molregno	1879574	Cc1oc(cc1)C(=O)N2CCN(CC2)c3ccnc4ccsc34	606	1
1916021	predicted	4.33425	4.52623949744052	inhibitor	molregno	1916021	CS(=O)(=O)NC[C@H]1OC[C@H]2CN(Cc3ccsc3)CC[C@@H]12.OC(=O)C(F)(F)F	10348	1
1290614	predicted	4.42564433596343	4.50506287473075	inhibitor	molregno	1290614	CC12CC(=O)NN=C1c3ccccc3C2	8346	1
1751720	predicted	4.40421017414851	4.50280232031725	both	molregno	1751720	Cl.CN(C)CCCOc1ccc2oc3ccc(OCCCN(C)C)cc3c2c1	9782	1
1472118	predicted	5.16375	4.48888423493445	inhibitor	drug	13, RDS-1607	OC(=O)\C(=C\C(=O)c1ccc2N(Cc3ccc(F)cc3)C=C(C(=O)O)C(=O)c2c1)\O	1861	1
500713	predicted	4.33425	4.45766136250343	inhibitor	molregno	500713	COc1cccc(OC)c1C2SCC(=O)N2c3cccc(C)c3	285	1
1470457	predicted	4.40631868560147	4.43474848916899	both	molregno	1470457	CCCCN(CCCC)CC(=O)Nn1c(S)nnc1c2ccc(C)cc2	8890	1
1293286	predicted	4.4590994123577	4.40011022705652	inhibitor	molregno	1293286	CSC1(CCCCCCCCCCC1)SC	8267	1
1174690	predicted	4.32212415126917	4.39632881822543	inhibitor	molregno	1174690	OC(=O)CCC[C@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c4ccc(F)cc4)[C@@H]23	7590	1
1174691	predicted	4.32212415126917	4.39632881822543	inhibitor	molregno	1174691	Cc1ccc(cc1)C(=O)N2C[C@@H]3CCCN4CCC[C@H]([C@@H]2CCCC(=O)O)[C@H]34	7590	1
1633158	predicted	4.42520693803997	4.38989134382372	inhibitor	molregno	1633158	O[C@H]1C[C@@H](O[C@@H]1COCc2ccccc2)N3C=C(F)C(=O)NC3=O	612	1
1729872	predicted	4.41576509500187	4.38973629391605	both	molregno	1729872	[I-].[I-].C[N+](C)(C)Cc1ccc(C[N+](C)(C)C)c([125I])c1	9608	1
54352	predicted	5.69075	4.38590835405335	both	molregno	54352	COc1ccc2c(ccc3c2c4c(NCCCN(C)C)ncc(C)c4n3C)c1	2287	1
56213	predicted	5.69075	4.38590835405335	both	molregno	56213	COc1cccc2c1ccc3c4c(NCCCN(C)C)ncc(C)c4n(C)c23	2287	1
1293716	predicted	4.50790432467425	4.37843292849981	inhibitor	molregno	1293716	[O-]S(=O)(=O)C(F)(F)F.Clc1ccc2C=C3C(Cc2c1)C[N+]4=C3CCCC4	8200	1
1114779	predicted	4.92741688987611	4.37183216481235	inhibitor	molregno	1114779	CCc1cc(CC)c(\N=C\2/SSN=C2Cl)c(CC)c1	7374	1
440425	predicted	4.6658125	4.36278841751505	both	molregno	440425	Nc1ccc(C(=O)O)c(Nc2cccc(c2)C(F)(F)F)c1	608	1
1072201	predicted	5.082	4.35167075661426	inhibitor	molregno	1072201	Nc1ccccc1Sc2nc(N)c(N)c(c2N)c3occc3	7173	1
1567437	predicted	4.44725179096277	4.34462497299792	both	molregno	1567437	Cc1ccc(O)c(c1)C2CC(=O)NC(=N2)N	9244	1
1295282	predicted	4.749	4.33666853873145	inhibitor	molregno	1295282	CC(C)N(C(C)C)c1cc2N(C=C(C(=O)O)C(=O)c2cc1F)c3ccc(cn3)N4CCN(C)CC4	98	1
52597	predicted	4.39054100976647	4.31963414115391	inhibitor	molregno	52597	[I-].Cc1cc2nc(\C=C\c3cc[n+](C)cc3)[nH]c2cc1C	1559	1
593707	predicted	4.35807452061694	4.30878160498034	inhibitor	molregno	593707	CCCc1ccc(NC(=O)Nc2ccc(cc2O)[N+](=O)[O-])cc1	4165	1
93456	predicted	4.54082220089435	4.299225340817	inhibitor	molregno	93456	COc1cc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2cc1Cl	1181	1
1321558	predicted	4.8475	4.29639914822249	inhibitor	molregno	1321558	Nc1cccc(c1)C2CCCc3c2[nH]c4ccccc34	8164	1
1623379	predicted	5.19356487101888	4.29526597362076	both	molregno	1623379	CC(C)CCN(C(=O)Nc1nc2ccccc2s1)c3ccc(OC(C)(C)C(=O)O)cc3	9493	1
464677	predicted	4.33425	4.29212815396274	both	drug	SALVIANOLIC ACID F	OC(=O)\C=C\c1ccc(O)c(O)c1\C=C\c2ccc(O)c(O)c2	3498	1
677931	predicted	4.4495	4.28437128619178	both	molregno	677931	Cl.Cl.NC(=N)c1ccc2nc([nH]c2c1)c3sc(c4OCCOc34)c5nc6ccc(cc6[nH]5)C(=N)N	3762	1
609619	predicted	4.8275	4.27967150564144	inhibitor	molregno	609619	[Br-].[Br-].Cc1cc2N3[C@@H]4OCC=C5C[N+]6(CC=C)CC[C@@]78[C@@H]6C[C@@H]5[C@@H]4C7N([C@@H]9OCC=C%10C[N+]%11(CC=C)CC[C@]%12([C@@H]%11C[C@@H]%10[C@@H]9C3%12)c2cc1C)c%13cc(C)c(C)cc8%13	1186	1
56936	predicted	5.56489993649403	4.27320706761044	inhibitor	molregno	56936	Oc1ccc2c(n1)c(cn2Cc3ccccc3)c4ccccc4	1819	1
1496466	predicted	5.11934010698219	4.27320706761044	inhibitor	molregno	1496466	Clc1ccc(cc1)C2(SCCCS2)C#N	9005	1
1288416	predicted	4.437	4.25524704561199	inhibitor	molregno	1288416	CC1=Nc2c(sc3nc4ccccc4n23)C(=O)N1	6820	1
1580296	predicted	4.39051839406941	4.24975031147438	inhibitor	molregno	1580296	Cc1ccc(cc1)n2c3ccccc3c4ccccc24	9332	1
72842	predicted	4.414	4.24667233334139	inhibitor	molregno	72842	[I-].Cc1cc2c3ccccc3[nH]c2c4c[n+](C)ccc14	191	1
1883938	predicted	4.45025	4.24282436720028	inhibitor	molregno	1883938	CCn1cnnc1CCNC(=O)C(C)(C)c2cccc(Cl)c2	10540	1
521518	predicted	4.40385744020691	4.23766774696525	inhibitor	molregno	521518	Oc1nnc(Sc2ncc(s2)[N+](=O)[O-])n1c3ccc4OCOc4c3	3570	1
1495589	predicted	4.28673989404998	4.23066177970243	inhibitor	molregno	1495589	CN(C)C(=O)Oc1ccc(cc1Cl)[N+](=O)[O-]	9000	1
1122307	predicted	4.75975	4.21292478305666	inhibitor	molregno	1122307	Cl.C(n1ccnc1)C2(OCCCO2)c3ccc4ccccc4c3	1339	1
1306850	predicted	4.79471529365335	4.20561076063585	inhibitor	molregno	1306850	Sc1oc(CCCCCCCCc2oc(S)nn2)nn1	8191	1
1147146	predicted	5.00320267523252	4.2053579094193	inhibitor	molregno	1147146	CC(NO)c1c[nH]c2ccc(Br)cc12	7494	1
1270456	predicted	4.52833404166767	4.20384774542197	inhibitor	molregno	1270456	Cc1cccc2c3CCC\C(=C/O)\C(=O)c3[nH]c12	7976	1
1743405	predicted	4.31010770659793	4.2014622471781	inhibitor	molregno	1743405	[NH4+].[NH4+].CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=S)([O-])[O-])[C@@H](O)[C@H]3O)c2n1	67	1
1494613	predicted	4.33764432979445	4.19275439405227	inhibitor	molregno	1494613	CCCCOc1cc(CN2CCN/C/2=N\[N+](=O)[O-])cnc1Cl	9008	1
1060413	predicted	4.449908081185	4.19249138325273	both	molregno	1060413	CN(CC(=O)Nc1ccc(Br)cc1)Cc2cn(C)nc2C	7112	1
1563717	predicted	4.70425	4.1805179977439	inhibitor	molregno	1563717	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C(=O)O	326	1
522026	predicted	4.47991883979801	4.18051799774391	inhibitor	molregno	522026	COC(=O)COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O	3572	1
1297669	predicted	4.51312165072165	4.1805179977439	inhibitor	molregno	1297669	Oc1cccc2c1C(=O)c3c(O)cccc3C2(O)CC=C	8195	1
401656	predicted	4.82046245607028	4.17300324357714	inhibitor	molregno	401656	Nc1ccc(\C=C\C(=O)c2ccc(I)s2)cc1	3026	1
1348112	predicted	4.28252369852055	4.17230150364221	both	molregno	1348112	CCC(C)COC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@H]3OC(=O)O[C@@H]23	364	1
1348113	predicted	4.28252369852055	4.17230150364221	inhibitor	molregno	1348113	CC(C)CCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]2O[C@H](C)[C@H]3OC(=O)O[C@@H]23	364	1
1829118	predicted	4.79955179013064	4.15515358755421	inhibitor	molregno	1829118	CC1=CCc2c(OC1)c(O)cc3cc(oc23)c4cc(O)cc(O)c4	10003	1
1306901	predicted	4.67075	4.1545443887116	inhibitor	molregno	1306901	CC12CP(=O)(O)CC1C2(Cl)Cl	8194	1
1496094	predicted	4.40735745597552	4.15365823681649	inhibitor	molregno	1496094	CCCCCCCC(CCCC)SCC(=O)C(F)(F)F	9015	1
1496092	predicted	4.43373500216801	4.15365823681649	inhibitor	molregno	1496092	CCCCCCCCCCCSCC(=O)C(F)(F)F	3185	1
580913	predicted	4.301	4.15083416885831	inhibitor	molregno	580913	OC(=O)[C@@H]1CCCN1C(=O)[C@@H]2Cc3ccccc3CN2	858	1
580913	predicted	4.301	4.15083416885831	inhibitor	molregno	580913	OC(=O)[C@@H]1CCCN1C(=O)[C@@H]2Cc3ccccc3CN2	858	1
55327	predicted	4.354	4.15010575005667	inhibitor	molregno	55327	Nc1n[nH]c(N)c1Cc2ccc(Cl)cc2	1797	1
513608	predicted	4.35108732173718	4.14958555006137	inhibitor	drug	ACANTHENE B	CC(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2[C@H]1N=C=S	3635	1
444557	predicted	4.35108732173718	4.14958555006137	inhibitor	molregno	444557	CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2CCC(=C[C@@H]12)C	3323	1
464942	predicted	4.35108732173718	4.14958555006137	inhibitor	molregno	464942	CC(C)[C@@H]1CC=C(C)[C@@H]2CC[C@@](C)(C[C@H]12)N=C=S	3323	1
513537	predicted	4.35108732173718	4.14958555006137	inhibitor	drug	AXINYTHIOCYANATE A	CC(=CCCC(C)(N=C=S)[C@@H]1CCC(=CC1)C)C	3636	1
676119	predicted	4.67129669734039	4.14901660112301	inhibitor	molregno	676119	Br.Br.CC1CCCN(Cc2ccc(CN3CCCC(C)C3)cc2)C1	594	1
1493820	predicted	4.5538	4.14382297871854	inhibitor	molregno	1493820	CC(NC(=O)C(C#N)c1ccccc1)c2ccc(Cl)cc2	9002	1
1305037	predicted	4.81940342642753	4.14161565695419	inhibitor	molregno	1305037	Cl.CN1CCC2(CC1)SSC3(CCN(C)CC3)S2	8295	1
1866919	predicted	4.82259060684453	4.13484959016234	inhibitor	molregno	1866919	CN(C1CCN(CC1)c2ccc(Cl)cc2)C(=O)Nc3cccnc3	6286	1
68829	predicted	4.35732372845204	4.13414379693055	inhibitor	molregno	68829	[O-]c1c(\C=C\c2ccccc2)sc3cccc[n+]13	1659	1
1290593	predicted	4.5725594734352	4.13236690150962	inhibitor	molregno	1290593	Cc1ccc2[C@H]3O[C@H]3c4cccc5[C@H]6O[C@H]6c1c2c45	8146	1
1863675	predicted	4.33425	4.12877541040673	inhibitor	molregno	1863675	CN(C)Cc1cnc([nH]1)C2CN(CCO2)C(=O)c3ccccc3Cl	10272	1
1306054	predicted	4.33425	4.12256912980767	inhibitor	molregno	1306054	CC1=C(C)CC2(CCCCC2=O)[S+]([O-])C1	8448	1
164295	predicted	4.66912315616388	4.12221028556806	inhibitor	molregno	164295	CCCCCCC(NC(=O)c1ccc(\C=C\C(=O)O)cc1)C(=O)NCC(=O)OC	322	1
441906	predicted	5.48615647598265	4.10701920698397	inhibitor	molregno	441906	[I-].CNc1ccc2c3cccc4N(C)c5ccccc5c(c34)[n+](C)c2c1	2855	1
1351430	predicted	4.87939805086087	4.10578065779488	inhibitor	molregno	1351430	NC(=N)Nc1nc2cccc(Cl)c2s1	8565	1
1573274	predicted	4.60914456000926	4.1047524299809	inhibitor	molregno	1573274	S=C1NNC(=N1)c2cc3ccccc3[nH]2	9280	1
19788	predicted	4.48525	4.10313935684317	inhibitor	molregno	19788	[K+].CNS(=O)(=O)c1cc(c(NCc2occc2)cc1Oc3ccccc3)S(=O)(=O)[O-]	713	1
20365	predicted	4.31129545454545	4.09938731655219	inhibitor	molregno	20365	[K+].NS(=O)(=O)c1cc(c(NCCc2occc2)cc1Oc3ccccc3)S(=O)(=O)[O-]	703	1
482614	predicted	4.37785602492206	4.08275398987864	inhibitor	drug	ISODUARTIN	COc1ccc(C2COc3c(C2)ccc(O)c3OC)c(O)c1OC	3457	1
1480485	predicted	4.47910395275146	4.08232874705263	inhibitor	drug	RETULINAL	C\C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H](C=O)[C@@H]3N(C(=O)C)c5ccccc45	1186	1
1480474	predicted	4.47910395275146	4.08232874705263	inhibitor	drug	ISORETULINAL	C\C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](C=O)[C@@H]3N(C(=O)C)c5ccccc45	1186	1
1914158	predicted	4.349	4.07457022717955	inhibitor	molregno	1914158	Cl.COc1c(CNCc2nnc3CCCCCn23)c(nn1C)C(C)C	10282	1
1891004	predicted	4.33425	4.07100060833387	inhibitor	molregno	1891004	COC(=O)C1CCN(CC2(CCNCC2)c3ccc(C)cn3)CC1	10293	1
1281855	predicted	4.43255799612994	4.0687683731356	inhibitor	molregno	1281855	CC(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CC2)N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)cn1	8077	1
1869074	predicted	4.29564837847362	4.06728153808219	inhibitor	molregno	1869074	CN(Cc1cc(Br)cs1)Cc2nnsc2Cl	10604	1
1907910	predicted	4.94733665989542	4.06670183632924	inhibitor	molregno	1907910	Cc1cc(NC(=O)NCc2cccnc2OC3CCCC3)n(C)n1	10723	1
1739591	predicted	4.51985267637224	4.06562394362242	inhibitor	molregno	1739591	OC(=O)CCc1cccc(c1)N(CCCl)CCCl	9683	1
1354852	predicted	4.70468655849733	4.0620456887141	inhibitor	molregno	1354852	O=C(CN1CCN(C\C=C\c2ccccc2)CC1)Nc3ccc4N5C(=O)NN=C5CCc4c3	3727	1
1742964	predicted	4.73225	4.05968186937426	inhibitor	molregno	1742964	CN(\N=C\C(=N\N(C)C(=N)N)\C)C(=N)N	9675	1
757912	predicted	4.43247103494493	4.05952685360398	inhibitor	molregno	757912	Cc1ccc(NC2=NC(=O)\C(=C\c3ccc(O)c(c3)[N+](=O)[O-])\S2)cc1Cl	7052	1
1557291	predicted	5.20278787452803	4.04981006449369	inhibitor	molregno	1557291	CC1(C)CC[C@@]23CC[C@@]4(C)[C@]5(C)CC[C@H]6C(C)(C)[C@H](CC[C@]6(C)[C@H]5C[C@H](O)[C@]4(OC2=O)[C@@H]3C1)O[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)C(=O)O	147	1
356423	predicted	5.27383201953293	4.04250774119568	inhibitor	molregno	356423	CNc1c(\C=N\O)ccc(c2ccccc2)c1c3ccc(O)cc3	2729	1
1672487	predicted	4.42003119825213	4.04214098471093	inhibitor	drug	FLUCARBAZONE-NA	[Na+].COC1=NN(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)C(=O)N1C	9534	1
1672487	predicted	4.42003119825213	4.04214098471093	inhibitor	drug	FLUCARBAZONE-NA	[Na+].COC1=NN(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)C(=O)N1C	9534	1
1672487	predicted	4.42003119825213	4.04214098471093	inhibitor	drug	FLUCARBAZONE-NA	[Na+].COC1=NN(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)C(=O)N1C	9534	1
1164622	predicted	4.45100184133037	4.03947748865386	inhibitor	molregno	1164622	Brc1ccccc1C2CC(=O)Nc3ccnn23	7563	1
1869713	predicted	4.32351566143902	4.03714401337191	inhibitor	molregno	1869713	Cc1nn(C)c(C)c1CC(=O)NCC2(CCOCC2)C(=O)N	10124	1
287279	predicted	4.33306125564409	4.03612277954597	inhibitor	molregno	287279	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC)C(=O)CC1SCCS	499	1
2011157	predicted	4.50540934205271	4.03585374477703	inhibitor	molregno	2011157	CCCCOc1cccc(CCNC(C)C(=O)N(C)C)c1	11153	1
1324197	predicted	4.843	4.03287498539186	inhibitor	molregno	1324197	NC1C(O)C(CO)OC1n2cnc3C(=O)NC(=Nc23)N	364	1
1914295	predicted	4.497	4.03223175877218	inhibitor	molregno	1914295	Cl.CCNCCc1nc2cc(F)ccc2[nH]1	10546	1
2091262	predicted	4.445	4.03131068672105	inhibitor	molregno	2091262	FC(F)(F)c1ccc2NCC(=O)Nc2c1	11616	1
1287765	predicted	4.30134419000625	4.03019862769332	inhibitor	molregno	1287765	CN1CC2C(NC(=S)N=C2\C(=C\c3cccs3)\C1)c4cccs4	8287	1
1900011	predicted	4.55307964398757	4.02819956216657	inhibitor	molregno	1900011	CN(C)CCNc1cc(c2ncccc2Cl)c3cc[nH]c3n1	10484	1
1868497	predicted	4.28875	4.02091495150835	inhibitor	molregno	1868497	CC(NC1CCN(CC1)c2ccc(C)cn2)c3cccs3	10532	1
2082335	predicted	4.3605	4.01802199081597	inhibitor	molregno	2082335	[O-][N+](=O)c1ccccc1C(=O)CC2OC(=O)c3ccccc23	8785	1
20718	predicted	4.48525	4.01729711811268	inhibitor	molregno	20718	[K+].NS(=O)(=O)c1cc(c(NCc2occc2)cc1NCc3ccccc3)S(=O)(=O)[O-]	713	1
567050	predicted	4.33425	4.01496722794643	inhibitor	molregno	567050	CN1C(CCC1=O)C(=O)NCc2cccc(c2Cl)C(F)(F)F	3827	1
1884881	predicted	4.37785602492206	4.01327232900611	inhibitor	molregno	1884881	CC(O)CN1CCN(CC1)C(=O)c2cn(nn2)c3ccccc3Cl	10676	1
1894680	predicted	4.606	4.01146618122948	inhibitor	molregno	1894680	Clc1ccc(CCNC(=O)c2coc(CN3CCOCC3)c2)cc1	10255	1
68486	predicted	4.3785367215746	4.01099484102972	inhibitor	molregno	68486	[O-]c1c(sc2cccc[n+]12)c3ccccc3	1659	1
1754501	predicted	4.5939837453751	4.01035831986149	inhibitor	molregno	1754501	Cl.CC1Cc2ccccc2C(=N1)NN	9769	1
2089928	predicted	4.4575	4.0102848045489	inhibitor	molregno	2089928	COc1ccc(c(OC)c1)c2cccc(O)c2	7582	1
513385	predicted	4.38715739610867	4.00971671751246	inhibitor	molregno	513385	CC(C)S(=O)(=O)Nc1ccc(cc1)N(C)C(=O)c2ccccc2	3638	1
294248	predicted	4.67935013392567	4.00947450900953	inhibitor	molregno	294248	CN1CCN=C(c2ccccc2Cl)c3c(C)nn(C)c13	700	1
1859321	predicted	4.38380927771128	4.00357790579203	inhibitor	molregno	1859321	C(Cc1nn2c(nnc2s1)c3ccccc3)N4CCCCCC4	10628	1
135541	predicted	4.33425	4.00265418534251	inhibitor	molregno	135541	O=C1N2CCSC2(c3ccccc3)c4ccc5ccccc5c14	1119	1
2074716	predicted	4.50997013061138	4.00231131404681	inhibitor	molregno	2074716	CCCN1C(=O)C(=C(Cl)C1(O)Cc2ccc(F)cc2)Cl	11472	1
1732789	predicted	4.39739099555061	3.99409928160513	inhibitor	molregno	1732789	NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(CCCN3C(=O)c4cccc5cccc(C3=O)c45)n2CC=C)cc1	9627	1
1872152	predicted	5.02075	3.99209441586667	inhibitor	molregno	1872152	Clc1ccc(c(c1)C(=O)NC2CCN(CC2)C3CC3)n4cnnn4	10498	1
1421603	predicted	4.38862605025809	3.98904530374848	inhibitor	molregno	1421603	c1ccc(cc1)n2ccnn2	8735	1
1312858	predicted	4.58400537288831	3.98734963020911	inhibitor	molregno	1312858	N#CCCC1C2CC(C1C#N)C3C4CC(C=C4)C23	8165	1
547663	predicted	4.31109797677964	3.98523564419829	inhibitor	molregno	547663	Cl.CCNCCCCNCC1CC1CNCCCCNCC2CC2CNCCCCNCC	1700	1
181717	predicted	4.59559876605258	3.98387532421286	inhibitor	molregno	181717	CCCC\C(=C(\F)/C=C/C(=C/C(=O)O)/C)\c1ccc2N(CCCc2c1)C(C)C	2077	1
1900951	predicted	4.778	3.98372647811904	inhibitor	molregno	1900951	O=C(N1CCC(CCn2cccn2)CC1)c3ccc4nccn4c3	10624	1
2095642	predicted	4.33425	3.98154703273809	inhibitor	molregno	2095642	C[C@@H]1Cn2c([C@@H](O1)c3ccccc3)c(C)c4ccccc24	2586	1
2095648	predicted	4.33425	3.98154703273809	inhibitor	molregno	2095648	C[C@H]1Cn2c([C@@H](O1)c3ccccc3)c(C)c4ccccc24	2586	1
2095660	predicted	4.33425	3.98154703273809	inhibitor	molregno	2095660	C[C@@H]1Cn2c([C@H](O1)c3ccccc3)c(C)c4ccccc24	2586	1
2095630	predicted	4.33425	3.98154703273809	inhibitor	molregno	2095630	C[C@H]1Cn2c([C@H](O1)c3ccccc3)c(C)c4ccccc24	2586	1
1270454	predicted	4.50366680833353	3.98105449481163	inhibitor	molregno	1270454	Cc1ccc2[nH]c3C(=O)\C(=C\O)\CCCc3c2c1	7976	1
1902372	predicted	4.715	3.97627624337686	inhibitor	molregno	1902372	CN(C)C(=O)NCc1cc2CN(Cc3cccc(F)c3C)CCn2n1	10261	1
99128	predicted	4.4315	3.97438421981692	inhibitor	molregno	99128	CN(C)\C(=N\c1ccc2nc(N3CCN(C)CC3)c(nc2c1)N4CCN(C)CC4)\C	59	1
99009	predicted	4.4315	3.97438421981692	inhibitor	molregno	99009	CN(C)\C(=N\c1cccc2nc(N3CCN(C)CC3)c(nc12)N4CCN(C)CC4)\C	59	1
1852960	predicted	4.53184071076955	3.97385141961069	inhibitor	molregno	1852960	Cc1cccc(c1)c2noc(n2)[C@@H]3Cc4nc[nH]c4CN3	10300	1
48957	predicted	5.1225	3.97178145713865	inhibitor	molregno	48957	CC(C)(C)c1nc2c(cccc2c(O)c1C(=O)Nc3nccs3)C(F)(F)F	1873	1
36920	predicted	4.53790739610867	3.96228694395524	inhibitor	molregno	36920	CCc1[nH]c(O)nc1C(=O)c2ccc(cc2)n3cc[n+](C)c3C	1513	1
1872062	predicted	4.3517838845184	3.96007644183048	inhibitor	molregno	1872062	Cc1cc(C)c2cc([nH]c2c1)C(=O)N3CCNC(=O)C3	2415	1
2076331	predicted	4.5545	3.95121592520564	inhibitor	molregno	2076331	COc1ccc2C(=O)C=C(Oc2c1)c3cccc(F)c3	1072	1
1971613	predicted	4.548	3.9511010846513	inhibitor	molregno	1971613	C[C@@]1(N=C(N)CO[C@H]1C(F)(F)F)c2cc(N)ccc2F	10878	1
2077503	predicted	5.68000033481416	3.95088774825014	inhibitor	molregno	2077503	Cc1cc(C)n2C(=O)C(=Cc12)c3ccc(Cl)cc3	11490	1
2077502	predicted	5.68000033481416	3.95088774825014	inhibitor	molregno	2077502	Cc1cc(C)n2C(=O)C(=Cc12)c3cccc(Cl)c3	11490	1
1495606	predicted	4.44271968632009	3.94994727190119	inhibitor	molregno	1495606	CN(C)C(=O)Oc1cc(C)nc(Nc2ccccc2)n1	8999	1
1883359	predicted	4.32589150197146	3.94763306010046	inhibitor	molregno	1883359	Cc1ccccc1CNC(=O)CNc2ccc(OC3CCOC3)cc2	10470	1
446542	predicted	5.61943540705996	3.94435931675341	inhibitor	molregno	446542	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@H](O)[C@@H](O)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	1
1325650	predicted	4.38210751389727	3.94322656341858	inhibitor	molregno	1325650	CCCCN(CCCC)CC(\C(=N/NC(=O)c1ccncc1)\C)C(=O)Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]	8399	1
1293159	predicted	4.53109797677964	3.9411935862933	inhibitor	molregno	1293159	CC1(C)C2CC3SCC(=O)OC3(C)CC12	381	1
1299161	predicted	4.53109797677964	3.9411935862933	inhibitor	molregno	1299161	S=C1OC2C3C4CC5C3C(O1)C6C5C4C26	8397	1
1739592	predicted	4.36792464347437	3.93941104445622	inhibitor	molregno	1739592	OC(=O)\C=C\c1ccccc1N(CCCl)CCCl	9684	1
1013608	predicted	4.39842464347437	3.93576760785808	inhibitor	molregno	1013608	[O-][N+](=O)c1oc(\C=C(\C#N)/c2nc3ccccc3[nH]2)cc1	3364	1
1421877	predicted	5.001375	3.93395303112842	inhibitor	molregno	1421877	COc1cc(NC2=CC(=CN([C@@H](C)c3ccc(F)cc3)C2=O)C(F)F)ccc1n4cnc(C)c4	8746	1
1855316	predicted	4.5494	3.93239304837312	inhibitor	molregno	1855316	Clc1cccc2[nH]c(cc12)C(=O)N3CCN(CCc4ccccn4)CC3	10654	1
1899068	predicted	4.64876022600963	3.932298921405	inhibitor	molregno	1899068	CCOCCN1C(=O)N(Cc2ccccc2F)c3cc(cnc13)C(=O)O	10188	1
132063	predicted	4.47524857694355	3.92745198175773	inhibitor	molregno	132063	Cc1cc2nnc(nc2c(C)n1)c3ccncc3	1867	1
2059140	predicted	5.492	3.92737279753059	inhibitor	molregno	2059140	Cc1nc(sc1C(=O)O)c2cc3cc(Oc4ccccc4)cc(Cl)c3[nH]2	11392	1
2074711	predicted	6.24525	3.92581496411273	inhibitor	molregno	2074711	ClC1=C(Cl)\C(=C\c2ccc(Cl)cc2)\OC1=O	11474	1
1913644	predicted	4.94825	3.92573576260289	inhibitor	molregno	1913644	Cl.COc1ccc(cc1)C(C)N(C)Cc2c([nH]c3ncccc23)C4CC4	10662	1
1308727	predicted	4.52475	3.92527559053315	inhibitor	molregno	1308727	OC1=C(C#N)C(=C(C#N)C(=O)N1NS(=O)(=O)c2ccccc2)c3ccccc3	8121	1
1853932	predicted	4.56778063169585	3.92220904612265	inhibitor	molregno	1853932	Cc1nn(C)cc1CN2CCCCCC2c3ccccc3Cl	10449	1
1122999	predicted	4.62221017414851	3.920836452387	inhibitor	molregno	1122999	OC(=O)\C=C/C(=O)O.C(CCN1CCN(CC1)c2ccccc2)COc3ccccc3	2261	1
1633153	predicted	4.42520693803997	3.92048452761343	inhibitor	molregno	1633153	OC[C@H]1O[C@H](C[C@@H]1OCc2ccccc2)N3C=C(F)C(=O)NC3=O	612	1
1671084	predicted	4.36070369805434	3.91583906390581	inhibitor	molregno	1671084	CCOc1ccc(CCNC(=O)CN(C)C)cc1OCC	9527	1
1907102	predicted	4.63271245607028	3.9137724975752	inhibitor	molregno	1907102	Cc1cccc(NC2CCN(CC2)C(=O)Nc3ccc(F)c(F)c3)n1	10716	1
1590663	predicted	4.49878787452803	3.91358035712379	inhibitor	molregno	1590663	C[C@H]1C[C@]2(C)CC[C@H](O2)[C@]34CC[C@](C[C@H](O3)[C@@H]5O[C@@](C)(CC5=O)[C@@H](O)[C@H]6CC[C@@]7(CCC[C@@H](O7)[C@H](C)C(=O)O[C@H]8C[C@@H](O[C@H]8\C=C/C(=C\1)/C)[C@]9(O)OCC[C@H](C)[C@@H]9O)O6)(O4)C(=O)O	458	1
53447	predicted	4.57017040922797	3.91260257911163	inhibitor	molregno	53447	CC(C)CCCC(C)C\C=C\C(=C\C(=O)SCC#C)\C	2209	1
53483	predicted	4.33425	3.91260257911163	inhibitor	molregno	53483	CSC(=O)\C=C(/C)\C=C\CC(C)CCCC(C)C	2209	1
1882739	predicted	4.55806616237	3.9089086853776	inhibitor	molregno	1882739	FC(F)(F)CNC(=O)CN1CCC(CC1)Oc2ccc(cc2)C#N	10365	1
1286892	predicted	4.36480698245899	3.90790175061066	inhibitor	molregno	1286892	O=C1SC2=C(SSSSS2)S1	8400	1
1898078	predicted	4.64876022600963	3.90376015380003	inhibitor	molregno	1898078	CCOCCN1C(=O)N(Cc2ccc(F)cc2)c3ncc(cc13)C(=O)O	10188	1
186008	predicted	4.36926808707967	3.90349845173126	inhibitor	molregno	186008	Oc1c(cc2C(=O)C=C(Oc2c1[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]	1072	1
1561920	predicted	4.85806809150381	3.90276370038533	inhibitor	molregno	1561920	Nc1ccc(\C=C\c2nc3ccc([125I])cc3[nH]2)cc1	3047	1
1122812	predicted	4.4045	3.90054732240199	inhibitor	molregno	1122812	CC(Cc1ccccc1)NCC(C2CCCCC2)c3ccccc3.OC(=O)\C=C/C(=O)O	2118	1
1500671	predicted	4.37127685820742	3.89504968633638	inhibitor	molregno	1500671	Cc1ccc(cc1)N2C3Oc4c(ccc5ccccc45)C3CC2=O	9030	1
133404	predicted	4.96400663978402	3.89433692692234	inhibitor	molregno	133404	OC(=O)CC(Sc1ccc(cc1[N+](=O)[O-])C(=O)c2ccccc2C(=O)O)C(=O)O	1842	1
1174012	predicted	4.49775	3.89265872326127	inhibitor	molregno	1174012	CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)OCCn2ccnc2	7613	1
1174017	predicted	4.49775	3.89265872326127	inhibitor	molregno	1174017	CC(C)Cc1ccc(cc1)[C@H](C)C(=O)OCCn2ccnc2	7613	1
1495812	predicted	4.33425	3.89024731050657	inhibitor	molregno	1495812	CCCCCCCCSC(CC)C(=O)C(F)(F)F	9012	1
1496091	predicted	4.33425	3.89024731050657	inhibitor	molregno	1496091	CCCCCCCC(CC)SCC(=O)C(F)(F)F	9015	1
710431	predicted	4.66768937264017	3.88953204331311	inhibitor	molregno	710431	COc1ccc(cc1)c2ccc3c(N)c(sc3n2)C(=O)O	4067	1
593816	predicted	4.35807452061694	3.88888131080892	inhibitor	molregno	593816	CCCc1ccccc1NC(=O)Nc2ccc(cc2O)[N+](=O)[O-]	4165	1
1298773	predicted	4.94075	3.8884966730837	inhibitor	molregno	1298773	[N-]=[N+]=NC1C2CC3CC(CC1C3)C2	8391	1
1860300	predicted	4.54775	3.88781117096987	inhibitor	molregno	1860300	CC1=CN=C2SCC(CN2C1=O)C(=O)Nc3cccc4cccnc34	10235	1
1147150	predicted	4.85221472330623	3.88557896496298	inhibitor	molregno	1147150	CC(C)CC(NO)c1c[nH]c2ccc(Cl)cc12	7495	1
1318564	predicted	4.584	3.88285894539307	inhibitor	molregno	1318564	NCc1ccc(s1)c2ccc(s2)c3ccc(s3)c4ccc(CN)s4	3795	1
1576411	predicted	4.761	3.88270533826094	inhibitor	molregno	1576411	OC(=O)\C(=C\c1c[nH]c2ccccc12)\c3ccccc3	9325	1
1917502	predicted	4.64479714633506	3.88252260997795	inhibitor	molregno	1917502	CN(C)CCN1C(=O)CCCC12CCCN(C2)C(=O)c3cc[nH]n3.OC(=O)C(F)(F)F	10292	1
1376938	predicted	4.45155873560636	3.88138623953201	inhibitor	drug	EMBUTRAMIDE	CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1	9539	1
448685	predicted	6.001	3.880527138979	inhibitor	molregno	448685	Cc1cc(O)c2C(=O)c3c(O)c(c(CO)cc3C(=O)c2c1)c4c(O)cc5C(=O)c6cccc(O)c6C(=O)c5c4O	2245	1
1905249	predicted	4.50397568854428	3.8795311562359	inhibitor	molregno	1905249	Clc1ccc(CN2CCN(CC2)C(=O)c3cc([nH]n3)C4CC4)cc1	10107	1
1074005	predicted	4.73059797677964	3.87524793666957	inhibitor	molregno	1074005	COc1ccc(cc1OC)C2=C(COC2=O)NC3CCCCC3	7182	1
1740583	predicted	4.33425	3.87332981171307	inhibitor	molregno	1740583	CCCCCCOC(=O)\C=C\C(=O)OCCCCCC	9673	1
1740582	predicted	4.33425	3.87332981171307	inhibitor	molregno	1740582	CCCCCCOC(=O)\C=C/C(=O)OCCCCCC	9673	1
1918200	predicted	4.63042535913891	3.86990639500593	inhibitor	molregno	1918200	OC(=O)C(F)(F)F.O=C1[C@H]2CN(Cc3nccs3)C[C@H]2CN1c4cncnc4	10221	1
68518	predicted	4.7465	3.86814700997758	inhibitor	molregno	68518	COc1ccc(cc1)c2sc3cccc[n+]3c2[O-]	1659	1
1879606	predicted	4.67446988247154	3.86661820546065	inhibitor	molregno	1879606	CC(CN1CCOCC1)N(Cc2ccccc2)Cc3c(C)onc3C	10467	1
246408	predicted	4.75938330788854	3.86651436677394	inhibitor	molregno	246408	Cc1cc(C)[n+](c(c1)c2ccccc2)c3cc[nH]n3.[O-]Cl(=O)(=O)=O	1272	1
1559158	predicted	4.3692512603097	3.86422171410759	inhibitor	molregno	1559158	CN1CC[C@@H]2C[C@H](O)[C@H]3OC(=O)c4cc5OCOc5cc4[C@H]3[C@H]12	3470	1
1322906	predicted	4.50164685273246	3.86373886161582	inhibitor	molregno	1322906	CSc1nc(SC)c2c(C)cn(Cc3ccccc3)c2n1	3340	1
1907661	predicted	4.32317218729205	3.862154971951	inhibitor	molregno	1907661	CC(NC(=O)N1CCN(CC1)c2cccc(C)c2C)c3nncn3C	10719	1
608353	predicted	4.34197766210437	3.86154953017107	inhibitor	molregno	608353	Cn1cc(cc1C(=O)NCCC(=N)N)[N+](=O)[O-]	751	1
608354	predicted	4.40364574543972	3.86154953017107	inhibitor	molregno	608354	Cn1c(ccc1[N+](=O)[O-])C(=O)NCCC(=N)N	773	1
181140	predicted	4.50303162053404	3.86140948898836	inhibitor	molregno	181140	CC\C(=C(\F)/C=C/C(=C/C(=O)O)/C)\c1ccc2N(CCCc2c1)C(C)C	2077	1
142397	predicted	4.57158156690201	3.86137219719944	inhibitor	molregno	142397	CCCCC\C=C\C\C=C\CCCCCCCC(=O)N	762	1
1317059	predicted	4.31243759108725	3.85994942633073	inhibitor	molregno	1317059	NS(=O)(=O)c1nnc(NSc2ccc(cc2)[N+](=O)[O-])s1	4905	1
235985	predicted	4.34966702083384	3.85772678162833	inhibitor	molregno	235985	Cc1cc(C(=O)CCl)c(C)s1	1548	1
1901948	predicted	4.44683201953293	3.85719039273581	inhibitor	molregno	1901948	OC1(CN2CCCC2)COCCN(C1)C(=O)c3cn4ccsc4n3	10192	1
1486358	predicted	4.33425	3.85513920224987	inhibitor	drug	S-ETHYL PROPYLCARBAMOTHIOATE	CCCNC(=O)SCC	8978	1
1586211	predicted	4.76028867192686	3.85274678236692	inhibitor	molregno	1586211	COc1ccc(NC(=O)NC[C@H]2CN(C(=O)O2)c3ccc(N4CCOCC4)c(F)c3)cc1	1282	1
1158450	predicted	4.5975	3.852539650737	inhibitor	molregno	1158450	CC(C)(C)c1ccc(c(N)c1)C(C)(C)C	7532	1
1784816	predicted	4.37587319295247	3.85211342991139	inhibitor	molregno	1784816	COc1ccc(Nc2nccc(n2)N3CCN(C)CC3)cc1	9900	1
1877191	predicted	4.58525	3.85111801488486	inhibitor	molregno	1877191	CN(CC(F)(F)F)C(=O)c1ccc(nc1C)c2ccsc2	10673	1
189847	predicted	4.3313646631799	3.85085388137456	inhibitor	molregno	189847	CC1C(Cc2nc3ccc(Cl)cc3c(O)c2C1=O)c4ccc(Cl)cc4Cl	1063	1
1289087	predicted	4.71165420365313	3.84846074601848	inhibitor	molregno	1289087	CN1C(=O)N(C)C(=O)C2=C1SC(=C3SC(=C(C)S3)C)S2	8440	1
1905656	predicted	4.778	3.84038271896584	inhibitor	molregno	1905656	Cn1cc(cn1)c2nc(CN3CCc4c(C3)ncn4C)cs2	10194	1
500710	predicted	4.41875	3.84021622650019	inhibitor	molregno	500710	O\N=C(/Cc1ccc(O)cc1)\c2ccc(O)c(O)c2	3446	1
1323695	predicted	4.52713808428456	3.83962625583067	inhibitor	molregno	1323695	OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccc5c(Cc6ccccc56)c4)C(=O)Oc7ccccc17	221	1
1783803	predicted	4.47430927771128	3.83657692023621	inhibitor	molregno	1783803	Cc1ccc(Cn2cnc3c2ncn4cnnc34)cc1	9889	1
51974	predicted	4.4045	3.83397588372799	inhibitor	molregno	51974	[I-].CCCC[n+]1ccc(\C=C\c2nc3cc(C)c(C)cc3[nH]2)cc1	1559	1
51941	predicted	4.4045	3.83397588372799	inhibitor	molregno	51941	[I-].CCCC[n+]1cccc(\C=C\c2nc3cc(C)c(C)cc3[nH]2)c1	1559	1
558860	predicted	4.58338564716833	3.83285977616171	inhibitor	molregno	558860	[Br-].CCCCCCC#CCC[n+]1cccc(c1)[C@@H]2CCCN2C	1071	1
685442	predicted	4.34638492869487	3.83136292571992	inhibitor	molregno	685442	Nc1nc(N)nc(N\N=C/c2oc(cc2)[N+](=O)[O-])n1	3752	1
399288	predicted	4.35669517631652	3.83082848701567	inhibitor	molregno	399288	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCc6ccccc6	147	1
492579	predicted	4.65015647598265	3.83036021769786	inhibitor	molregno	492579	[I-].CN(C)CCNc1c2oc3ccccc3c2[n+](C)c4ccccc14	3510	1
1747538	predicted	4.57225	3.8303451857343	inhibitor	molregno	1747538	Nc1cccc(c1)c2ccc(N)nc2	5936	1
604702	predicted	4.2835	3.83029749077611	inhibitor	molregno	604702	NC(=O)c1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1N	364	1
500204	predicted	4.47564591625112	3.82879245346077	inhibitor	molregno	500204	[Cl-].Cc1ccc(cc1)c2ccc[n+](CC(=O)c3ccc(O)c(O)c3)n2	3447	1
1889332	predicted	4.65775	3.82733446454896	inhibitor	molregno	1889332	CCCc1cc(ccn1)C(=O)N2Cc3cnc(nc3C2)C(C)(C)C	10619	1
1499583	predicted	4.40304696474097	3.82477487758846	inhibitor	molregno	1499583	COc1ccc(\C=C\C(=C2C(=O)NC(=O)NC2=O)c3nc4ccccc4[nH]3)cc1	7974	1
547679	predicted	4.33425	3.82341033961336	inhibitor	molregno	547679	Cl.COCCc1ccc(OCC(O)CNC(C)C)cc1	1829	1
509380	predicted	4.34568937264017	3.8211384831316	inhibitor	molregno	509380	FC(F)(F)C(=O)N1CCN(Cc2ccc(cc2)n3ccnc3)CC1	3476	1
1358205	predicted	4.43177811431051	3.81972550863384	inhibitor	molregno	1358205	[Na+].C[C@@H]1CC[C@H](O)C(C)(C)[C@]12Cc3cc(cc(\C=C\C(=O)O)c3O2)C(=O)[O-]	8605	1
420460	predicted	4.31491576236419	3.81877584524663	inhibitor	molregno	420460	Nc1nc(N)c2c(COc3ccccc3I)cccc2n1	3159	1
2082929	predicted	4.32560063509306	3.81532734156475	inhibitor	molregno	2082929	Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CC4)CNC(=O)O5.OC(=O)C(F)(F)F	11547	1
102519	predicted	4.59164805086087	3.81147553599426	inhibitor	molregno	102519	Oc1ccc(cc1)C2Oc3cc(O)cc(O)c3C(=O)C2c4c(O)cc(O)c5C(=O)C=C(Oc45)c6ccc(O)cc6	1383	1
1578687	predicted	4.36571245607028	3.81025558400921	inhibitor	molregno	1578687	Nc1ccc(C(=O)\C=C\c2ccc(cc2)c3ccccc3)c(O)c1	1976	1
1476208	predicted	5.04488052999656	3.80984564744671	inhibitor	molregno	1476208	COC(=O)c1c(C)n(C)nc1C(=O)NC2CC2	8925	1
20194	predicted	4.48525	3.80900301957726	inhibitor	molregno	20194	NS(=O)(=O)c1cc(c(NCc2occc2)cc1Oc3ccccc3)S(=O)(=O)O.C4CCC(CC4)NC5CCCCC5	691	1
20193	predicted	4.48525	3.80900301957726	inhibitor	molregno	20193	NC(CO)(CO)CO.NS(=O)(=O)c1cc(c(NCc2occc2)cc1Oc3ccccc3)S(=O)(=O)O	707	1
20193	predicted	4.48525	3.80900301957726	inhibitor	molregno	20193	NC(CO)(CO)CO.NS(=O)(=O)c1cc(c(NCc2occc2)cc1Oc3ccccc3)S(=O)(=O)O	707	1
1318719	predicted	4.57133288674814	3.80890977101814	inhibitor	molregno	1318719	N.SC(=S)NCC1CCC(CNC(=S)S)CC1	8368	1
2074707	predicted	5.79175	3.80866397228785	inhibitor	molregno	2074707	ClC1=C(Cl)\C(=C\c2ccc(Br)cc2)\OC1=O	11474	1
1232480	predicted	4.32966087824001	3.80529264467655	inhibitor	molregno	1232480	CCOC(=O)Cc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1	4992	1
2053245	predicted	5.09725	3.80425589544988	inhibitor	molregno	2053245	COc1cccc(c1)C(=O)N2CCN(CC2)c3cccc(C)c3	6917	1
1876516	predicted	4.29314530687057	3.8014895643271	inhibitor	molregno	1876516	CC(C)(C)OC(=O)N1CCCc2ccc(NCc3ccon3)cc12	10573	1
112639	predicted	5.12169716798171	3.79575998965676	inhibitor	molregno	112639	C[C@]12CC[C@H]3[C@@H](CCC4=C\C(=N\N=C(N)N)\CC[C@H]34)[C@@H]1CC[C@@H]2O	1029	1
2074713	predicted	5.79175	3.79532664451637	inhibitor	molregno	2074713	ClC1=C(Cl)\C(=C\c2ccccc2Br)\OC1=O	11474	1
1888740	predicted	4.45537509963865	3.79381545414776	inhibitor	molregno	1888740	CCN(CC)C1CCN(C1)c2ncnc3CN(CCc23)C(=O)C4CC4	10511	1
1901250	predicted	4.3752	3.79265620614389	inhibitor	molregno	1901250	CN(Cc1ccncc1C)C(=O)c2cccc(CCC(C)(C)O)c2	10650	1
1336548	predicted	4.29176022600963	3.79238673609056	inhibitor	molregno	1336548	ClC1=C(NCCc2cccs2)C(=O)c3ccccc3C1=O	5467	1
1787254	predicted	4.67075	3.79038033273747	inhibitor	molregno	1787254	ON1C(=S)C=CC=C1C(F)(F)F	9917	1
433361	predicted	4.30325	3.78933689991144	inhibitor	molregno	433361	CNC1=NC(=O)N(C)S1	3251	1
30727	predicted	4.67257016709911	3.78812922657799	inhibitor	molregno	30727	[Na+].Cc1cc2nc(C3CC3)c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(c4ccc(F)cc4)n2n1	314	1
1746817	predicted	4.42080562321033	3.78711229508377	inhibitor	molregno	1746817	COc1ccc2c(c1)c(c(c3ccccc3)n2C4=NNC(=S)NC4N)S(=O)(=O)N	9742	1
522413	predicted	4.37136361103144	3.78675120948027	inhibitor	molregno	522413	COCCOCCOC(=O)c1cc(O)c(O)c(OC(=O)c2ccc(O)c(O)c2O)c1	3440	1
98846	predicted	4.4315	3.78655270986213	inhibitor	molregno	98846	CN1CCN(CC1)\C=N\c2ccc3nc(N4CCN(C)CC4)c(nc3c2)N5CCN(C)CC5	59	1
6033	predicted	4.59101000216801	3.78330331824339	inhibitor	molregno	6033	COc1cnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)cc1OC	668	1
1899100	predicted	4.33425	3.78308251755275	inhibitor	molregno	1899100	CC(C)c1cncnc1N2CC[C@@H]([C@H](CCCO)C2)N3CCOCC3	10334	1
1894904	predicted	4.28562056765302	3.78213582379296	inhibitor	molregno	1894904	C(C1CCCCC1)N2CCCC3(CCN(C3)c4cnccn4)C2	5400	1
1241570	predicted	4.33425	3.78163327394589	inhibitor	molregno	1241570	COC(C[C@H]1O[C@H]1[C@H](O)[C@H](C)OCc2ccccc2)OC	4513	1
1908405	predicted	4.60231616237	3.78143285502623	inhibitor	molregno	1908405	CCC(O)CN1CCN(CC1)C(=O)c2ccc(Cn3cccc3)cc2	10684	1
1755376	predicted	4.59475	3.77973741466769	inhibitor	molregno	1755376	Cl.Nc1ccc2c(Nc3ccc(cc3)C(=O)O)c4ccccc4nc2c1	1588	1
1755376	predicted	4.59475	3.77973741466769	inhibitor	molregno	1755376	Cl.Nc1ccc2c(Nc3ccc(cc3)C(=O)O)c4ccccc4nc2c1	1588	1
1873857	predicted	4.46020495035951	3.77931063061379	inhibitor	molregno	1873857	FC(F)(F)c1cccc(n1)N2CCC(CC2)C(=O)NC3CC3	7064	1
136307	predicted	4.46391666666667	3.77761915050683	inhibitor	molregno	136307	O=C1N2CCSC2(c3ccccc3)c4ccncc14	1119	1
29830	predicted	4.38715739610867	3.77724225865443	inhibitor	molregno	29830	COCCc1ccc(OC(F)(F)[C@H](O)CNC(C)C)cc1	2017	1
229206	predicted	4.79	3.77708023444562	inhibitor	molregno	229206	CSc1cccc2nc(N)nc(N)c12	430	1
84225	predicted	4.30490146656697	3.77488615754846	inhibitor	molregno	84225	Nc1nc(O)c(I)c(n1)c2ccc(Cl)c(Cl)c2	809	1
84189	predicted	4.30490146656697	3.77488615754846	inhibitor	molregno	84189	Nc1nc(O)c(I)c(n1)c2cc(Cl)cc(Cl)c2	809	1
441506	predicted	4.87595532420874	3.77392435772045	inhibitor	molregno	441506	Cc1ccc(C)c(NC(=O)CSc2ncccc2C(=O)O)c1	3225	1
1969098	predicted	4.31210338102118	3.77384301793247	inhibitor	molregno	1969098	COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCc3ccc(OC4CCOCC4)cc3	10870	1
443934	predicted	4.3692512603097	3.77380618652114	inhibitor	drug	CLIVONINE	CN1CC[C@@H]2C[C@H](O)[C@@H]3OC(=O)c4cc5OCOc5cc4[C@H]3[C@H]12	3470	1
384177	predicted	4.43114779835796	3.77043376743039	inhibitor	molregno	384177	Cn1nnc2c3N(Cc4ccccc4)C=C(C(=O)O)C(=O)c3ccc12	1861	1
1327523	predicted	4.3575	3.76964405403535	inhibitor	molregno	1327523	CN1N(C(=O)C(=C1C)\C=N\NC(=O)c2ccccc2)c3ccccc3	4927	1
2095640	predicted	4.34575033481416	3.76952940908828	inhibitor	molregno	2095640	C[C@H]1Cn2c([C@H](O1)c3cccs3)c(C)c4ccccc24	11670	1
2095658	predicted	4.34575033481416	3.76952940908828	inhibitor	molregno	2095658	C[C@H]1Cn2c([C@@H](O1)c3cccs3)c(C)c4ccccc24	11670	1
1886088	predicted	4.497	3.76457719421188	inhibitor	molregno	1886088	CCc1nnc2CN(CCn12)C(=O)c3ccc4[nH]cnc4c3	10290	1
410574	predicted	4.57378407394268	3.76285044344805	inhibitor	molregno	410574	C=CCCSc1ncnc2c1cnn2Cc3cccnc3	3076	1
58547	predicted	5.37375	3.7628472219611	inhibitor	molregno	58547	I.Nc1nc2Cc3ccccc3c2s1	1143	1
58547	predicted	5.37375	3.7628472219611	inhibitor	molregno	58547	I.Nc1nc2Cc3ccccc3c2s1	1143	1
2082644	predicted	4.4575	3.76132643078426	inhibitor	molregno	2082644	COc1ccc(cc1)C(=O)NC(C)(C)C#C	11545	1
203240	predicted	4.48289672460912	3.76111113130601	inhibitor	molregno	203240	Oc1ccc2ccccc2c1N=Nc3ccc(c4ccccc34)S(=O)(=O)O	1802	1
90557	predicted	4.32978787452803	3.75925046176099	inhibitor	molregno	90557	Cn1c(NC2CCN(CCc3ccccc3)CC2)nc4ccccc14	512	1
1966252	predicted	4.31880927771128	3.75446701542448	inhibitor	molregno	1966252	CCN(CC)c1ccc(CC2=NNC(=O)c3ccccc23)cc1	10851	1
1881398	predicted	4.43444515792396	3.75403241363115	inhibitor	molregno	1881398	Cc1nn(C)c(Oc2ccccc2)c1CNC3CCCCNC3=O	10171	1
1896808	predicted	4.6875	3.75338557991242	inhibitor	molregno	1896808	COCCCN1[C@@H]2CCN(C[C@@H]2CCC1=O)c3nc4ccccc4s3	10592	1
136226	predicted	6.23262846096962	3.75151356403896	inhibitor	molregno	136226	O=C1N2CCSC2(c3ccccc3)c4cccnc14	1119	1
108622	predicted	4.54242184974149	3.75031502592562	inhibitor	molregno	108622	COCn1cc(NC2=CC3=NCCc4cn(C)c(C2=O)c34)cc1C(=O)NCCCN(C)C	152	1
1320805	predicted	4.4045	3.74991326071424	inhibitor	molregno	1320805	I.CN(C)CCc1ccnc2nc(cn12)c3ccc4ccccc4c3	8436	1
131999	predicted	4.60115440546444	3.74921381970744	inhibitor	molregno	131999	Cc1ncn2nc(cc2n1)c3ccccc3	1935	1
1958673	predicted	4.37972846901999	3.74597576825178	inhibitor	molregno	1958673	CC(C)(C)NC(=O)C(N(C(=O)c1ccc(cn1)C(F)(F)F)c2ccc(F)cc2)c3cccnc3	10796	1
1246516	predicted	4.30187886694726	3.74127606730762	inhibitor	molregno	1246516	Cl.CSC1=Nc2sc3COC(C)(C)Cc3c2C4=NCCN14	7752	1
1246516	predicted	4.30187886694726	3.74127606730762	inhibitor	molregno	1246516	Cl.CSC1=Nc2sc3COC(C)(C)Cc3c2C4=NCCN14	7752	1
1246516	predicted	4.30187886694726	3.74127606730762	inhibitor	molregno	1246516	Cl.CSC1=Nc2sc3COC(C)(C)Cc3c2C4=NCCN14	7752	1
1911845	predicted	4.65210622803514	3.73969050752685	inhibitor	molregno	1911845	Cc1cccc(NC2CCN(CC2)C(=O)Nc3cccc4[nH]ccc34)n1	10716	1
1869614	predicted	4.29625	3.73800422465589	inhibitor	molregno	1869614	Cc1onc(C)c1S(=O)(=O)N2CCC(CC2)n3cccn3	10667	1
1409468	predicted	5.30490739610867	3.73577488744119	inhibitor	molregno	1409468	OC(=O)C1(CCC(C1)Nc2ccccc2)c3ccccc3	8725	1
1893311	predicted	4.51895	3.73410775058104	inhibitor	molregno	1893311	CCN(Cc1ccc(cc1)c2ccccn2)C3CCS(=O)(=O)C3	10229	1
1298194	predicted	4.406	3.73359380698808	inhibitor	molregno	1298194	CCCC(C(=O)Nc1cccc2nc[nH]c12)C(=O)OCC	8351	1
187781	predicted	4.3715	3.73270957715118	inhibitor	molregno	187781	OC(=O)CC1N(C(=Nc2ccccc12)N3CCCCC3)c4ccccc4	205	1
74981	predicted	4.47421245607028	3.73264972193641	inhibitor	molregno	74981	COc1cc(ccc1c2ccc([nH]2)c3oc4c(Cl)ccc(Cl)c4c3)C(=O)O	136	1
344154	predicted	4.53316808333535	3.7313507055413	inhibitor	molregno	344154	CSN1C(Cc2ccccc2)COC1=O	2650	1
1752810	predicted	4.28310071827782	3.73071498585319	inhibitor	molregno	1752810	Cl.CC[C@@]12CC\C=C/CC(Cc3ccc(OC)cc13)[C@@H]2N	9753	1
282996	predicted	4.304	3.72943772765251	inhibitor	molregno	282996	Nc1ccc(NC(=O)Nc2ccncc2)cc1	143	1
283250	predicted	4.304	3.72943772765251	inhibitor	molregno	283250	Nc1ccccc1NC(=O)Nc2ccncc2	83	1
545535	predicted	4.31575	3.72867776181592	inhibitor	molregno	545535	Cl.Oc1nc(SCc2ccccn2)nc3ccccc13	1692	1
1062340	predicted	4.35432700274956	3.72684555488036	inhibitor	molregno	1062340	Cc1cc(ccc1c2oc(cc2)c3nc4ccc(cc4[nH]3)C(=N)N)C(=N)N	684	1
1427482	predicted	4.41083732173718	3.72595421050813	inhibitor	molregno	1427482	CCC(NC(=O)c1ccccc1N2CCCC2)c3ccccc3	8791	1
1900092	predicted	4.38715739610867	3.72583444784833	inhibitor	molregno	1900092	CCc1cc(nc(n1)N2CCOCC2)N3CCC4(CCCNC4=O)C3	3480	1
1956185	predicted	4.29309294531692	3.72496718208305	inhibitor	molregno	1956185	C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H]2CC=C[C@H](C3CCCCC3)N(C)C2=O	3337	1
476616	predicted	4.73475	3.72486961138104	inhibitor	molregno	476616	[O-][N+](=O)c1ccc2nc(Sc3ncc(s3)[N+](=O)[O-])[nH]c2c1	3427	1
1879175	predicted	4.72708785698837	3.72416951555704	inhibitor	molregno	1879175	CC(NC(=O)CCS(=O)(=O)C1CCCC1)c2nc(c[nH]2)c3ccccc3	10399	1
1740834	predicted	4.40421017414851	3.72088864072777	inhibitor	molregno	1740834	CCCCCS(=O)(=O)c1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl	9708	1
1958779	predicted	4.33425	3.72070182080364	inhibitor	molregno	1958779	CC(C)(C)NC(=O)C(N(C(=O)c1ccc(cc1)C#N)c2ccc(OCF)cc2)c3cccnc3	10796	1
255627	predicted	5.23831714551855	3.72065472969617	inhibitor	molregno	255627	CCCCONc1nc2Oc3ccc(cc3C(=O)c2cc1C(=O)O)C(C)C	563	1
1300027	predicted	4.37358611199631	3.72046569011562	inhibitor	molregno	1300027	COc1ccc(\C=C\2/N=C3N(Cc4ccccc4)C=C(N)N3C2=O)cc1	8334	1
1611485	predicted	4.41559084439478	3.71955755040845	inhibitor	molregno	1611485	CCCCCCC(O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	9455	1
700261	predicted	4.44167114034357	3.71852453120979	inhibitor	molregno	700261	OCCN(CCO)Cc1cccc(Cl)c1	4526	1
1122300	predicted	4.30270532420874	3.71602586508865	inhibitor	molregno	1122300	Cl.COc1cc2cccc(C(=O)Cn3ccnc3)c2cc1OC	1368	1
2081271	predicted	4.56600033481416	3.71588714769603	inhibitor	molregno	2081271	Cc1ccc(cc1)N2C=Nc3c(Cl)cc(Cl)cc3C2=O	2641	1
577085	predicted	4.52646529365336	3.71493755414765	inhibitor	molregno	577085	CNc1ccc(\C=C\c2ccc(OCCCCCCF)nc2)cc1	4055	1
304690	predicted	4.48831577813133	3.71307382207229	inhibitor	molregno	304690	C(CCSc1oc2ccccc2n1)CCc3ccccc3	2378	1
1606432	predicted	4.87425	3.71294500179891	inhibitor	molregno	1606432	CN1N(C(=O)C(=C1C)CN2CCN(CC2)c3ccc(cc3)C(=O)C)c4ccccc4	9420	1
1472423	predicted	4.57079215859549	3.71208198753569	inhibitor	molregno	1472423	[O-][N+](=O)c1ccc(cc1)c2cn3nc(Cl)sc3n2	8902	1
2058453	predicted	4.33175	3.71166454244809	inhibitor	molregno	2058453	COc1ccc2ncc(N)cc2c1	11403	1
1270455	predicted	4.52833404166767	3.71064187821582	inhibitor	molregno	1270455	Cc1ccc2c3CCC\C(=C/O)\C(=O)c3[nH]c2c1	7976	1
49636	predicted	4.37785602492206	3.70906531018723	inhibitor	molregno	49636	CC(C)Cc1nc2c(cccc2c(O)c1C(=O)Nc3nccs3)C(F)(F)F	1873	1
1037828	predicted	4.84478867192686	3.70831521099532	inhibitor	molregno	1037828	Nc1ncnc2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)Nc12	541	1
1917528	predicted	4.84742535913891	3.70805764772489	inhibitor	molregno	1917528	CC1N(CCn2c(Cn3cccn3)cnc12)c4ncccn4.OC(=O)C(F)(F)F	10473	1
1557376	predicted	4.40234797677964	3.70644284922643	inhibitor	molregno	1557376	CNC(=O)c1sc(cc1NC(=O)N)c2ccccc2	7643	1
1887347	predicted	4.30075	3.70309185918343	inhibitor	molregno	1887347	Cc1nc(NCC2CC2)nc3c1COCC34CCN(C4)C(=O)C(C)(C)C	10177	1
1875576	predicted	4.44775	3.70168263196437	inhibitor	molregno	1875576	Cc1ccc(s1)C(=O)Nc2ccc(N3CCC(O)CC3)c(c2)C#N	10433	1
581779	predicted	5.595	3.70109980608642	inhibitor	molregno	581779	C[C@@H](N)C(=O)Nc1ccc(O)c2ccccc12	4051	1
1878730	predicted	4.306	3.6981654070524	inhibitor	molregno	1878730	COc1ccccc1C(=O)N2CCN(CCc3scnc3C)CC2	10322	1
1906130	predicted	4.35758201953293	3.69699044663511	inhibitor	molregno	1906130	CC(Cn1ccnc1)NC(=O)NCCc2cccs2	10703	1
1898299	predicted	4.91514826370256	3.69500303562893	inhibitor	molregno	1898299	CCCc1onc(n1)N2CC[C@H]([C@H](O)C2)c3ccc4OCOc4c3	10228	1
706027	predicted	5.00567218729205	3.6941543565215	inhibitor	drug	[14C]DAPIVIRINE	Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)[14C]#N)n2)c(C)c1	1498	1
1906627	predicted	4.28350580367635	3.69360039202576	inhibitor	molregno	1906627	Cn1ncc2C(=O)NC(=Nc12)CN3CCCC3c4ccccc4Cl	10711	1
1912556	predicted	4.778	3.69098509641474	inhibitor	molregno	1912556	CCc1nccn1C2CCCN(C2)C(=O)c3cn4cccnc4n3	10317	1
510210	predicted	5.1043219741796	3.68953487611336	inhibitor	molregno	510210	CC(=O)OCc1oc(CO)cc1	3361	1
1916983	predicted	4.4412317262328	3.6889851391286	inhibitor	molregno	1916983	CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]12.OC(=O)C(F)(F)F	10348	1
1169666	predicted	4.40676022600963	3.68765516435418	inhibitor	molregno	1169666	Oc1ccc(cc1)c2cc([nH]n2)c3ccc(O)cc3	7574	1
1872705	predicted	4.37314805086087	3.68737679446682	inhibitor	molregno	1872705	CC(N(C)Cc1nc(C)cs1)C(=O)N2CCc3ccccc3C2	10567	1
1486355	predicted	4.36792464347437	3.68633001941157	inhibitor	drug	S-METHYL DIETHYLCARBAMOTHIOATE	CCN(CC)C(=O)SC	8979	1
1420949	predicted	4.81673500216801	3.68523259388675	inhibitor	molregno	1420949	Cc1ccc(cc1)c2c[nH]c(NC(=O)C3=NNCC3c4ccccc4)n2	8733	1
53446	predicted	4.57017040922797	3.68513694736925	inhibitor	molregno	53446	CC(C)CCCC(C)C\C=C\C(=C\C(=O)SCC=C)\C	2209	1
222494	predicted	4.47888461538462	3.68500949342202	inhibitor	molregno	222494	CSc1nc2nc(C)cc(C)n2n1	982	1
2082826	predicted	5.82542464347437	3.68459016982014	inhibitor	molregno	2082826	CCCCC1=C(SSC1=S)c2cnccn2	11553	1
1321480	predicted	4.45201186037543	3.683982940582	inhibitor	molregno	1321480	Nc1nc(N)c2cc(cnc2n1)c3ccccc3	8227	1
1917619	predicted	4.33425	3.68353063607989	inhibitor	molregno	1917619	CN1CCC2(CC1)CC(NC(=O)c3csnn3)c4ccccc4O2.OC(=O)C(F)(F)F	10510	1
1327749	predicted	4.49500066962833	3.68315254987596	inhibitor	molregno	1327749	[I-].CCCCn1cc[n+](c1)c2nc3ccccc3n2C	8104	1
1619672	predicted	4.31649266332082	3.68040752097998	inhibitor	molregno	1619672	Nc1cccc(Cn2cc(CC(=O)O)c3ccccc23)c1	9491	1
302694	predicted	4.37046331540122	3.68004814599332	inhibitor	molregno	302694	[Cl-].COCCN1CCOCCOCCOCCOc2cc(ccc12)C3=C4C=CC(=[N+](C)C)C=C4Oc5cc(ccc35)N(C)C	2363	1
1383995	predicted	4.33425	3.67861841178778	inhibitor	molregno	1383995	O[C@H](\C=C\C1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O)[C@@H]2CCc3ccccc3O2	109	1
1384788	predicted	4.33425	3.67861841178778	inhibitor	molregno	1384788	O[C@H](\C=C\C1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O)[C@H]2CCc3ccccc3O2	109	1
1383994	predicted	4.33425	3.67861841178778	inhibitor	molregno	1383994	O[C@@H](\C=C\C1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O)[C@@H]2CCc3ccccc3O2	109	1
1384791	predicted	4.33425	3.67861841178778	inhibitor	molregno	1384791	O[C@@H](\C=C\C1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O)[C@H]2CCc3ccccc3O2	109	1
83819	predicted	4.45475	3.67667584134089	inhibitor	molregno	83819	Nc1nc(O)c(Cl)c(n1)c2occc2	883	1
39817	predicted	4.5175	3.67591367696609	inhibitor	molregno	39817	Cc1ccc(Cl)c2c1SCc3c(O)cc(nc23)C(=O)O.NCCO	166	1
39817	predicted	4.5175	3.67591367696609	inhibitor	molregno	39817	Cc1ccc(Cl)c2c1SCc3c(O)cc(nc23)C(=O)O.NCCO	166	1
1917329	predicted	4.4412317262328	3.67482412141118	inhibitor	molregno	1917329	CS(=O)(=O)NC[C@H]1OC[C@H]2CN(CCc3ccccc3)CC[C@@H]12.OC(=O)C(F)(F)F	10348	1
261926	predicted	4.2915	3.67432255929778	inhibitor	molregno	261926	Cc1c(O)[nH]nc1Cc2ccc3ccccc3c2	1992	1
16487	predicted	5.06397846901999	3.67426732791477	inhibitor	molregno	16487	COc1ccc2c[nH]nc2c1	1653	1
1871107	predicted	4.606	3.67042721463305	inhibitor	molregno	1871107	CCc1nc(CN2CCCN(CC2)C(=O)Cc3cccs3)cs1	10196	1
1231616	predicted	4.59356237089113	3.66732123276859	inhibitor	molregno	1231616	Cc1cnc(Sc2ncccc2[N+](=O)[O-])nc1	318	1
1303450	predicted	4.407782931359	3.66719946985069	inhibitor	molregno	1303450	S=C1Sc2cscc2S1	8353	1
580970	predicted	4.43231714551855	3.66629063697788	inhibitor	molregno	580970	Nc1ncnc2[nH]c(nc12)c3cccc(c3)C(F)(F)F	4075	1
1059897	predicted	4.46171702291605	3.66621561411849	inhibitor	molregno	1059897	COc1cc(cc(OC)c1OC)C(=O)c2cn(nn2)c3cnc4ccccc4c3	7105	1
1901872	predicted	4.44875	3.66616883899014	inhibitor	molregno	1901872	CC(C)c1nc(CN(C)Cc2ccc(F)cc2)cs1	10191	1
1893410	predicted	4.33425	3.66586514019734	inhibitor	molregno	1893410	CN(C)CCN1CC(CC1=O)C(=O)NCc2cn3cccnc3n2	1582	1
1784427	predicted	4.45604795046781	3.66543492583671	inhibitor	molregno	1784427	Cc1cccc(Nc2nc(cs2)c3ccc(cc3)N4CCOCC4)n1	9876	1
154169	predicted	4.36425033481416	3.66530358620024	inhibitor	molregno	154169	Oc1nc2c(CCc3ccccc23)c(c4cccc(c4)[N+](=O)[O-])c1C#N	1741	1
1420131	predicted	4.37876022600963	3.66466814008013	inhibitor	molregno	1420131	C(Nc1c(nc2cnccn12)c3ccccc3)c4ccccc4	1202	1
1876147	predicted	4.32184959999419	3.66355779085016	inhibitor	molregno	1876147	CCCc1cc(NC2CCc3nc(CC)nn3C2)n4ncnc4n1	10359	1
1296969	predicted	4.82616026640342	3.66349226476436	inhibitor	molregno	1296969	CC(C)(C)\N=C/N1CCC(CC1)C(c2ccccc2)c3ccccc3	1794	1
1878333	predicted	4.29675	3.66246192867634	inhibitor	molregno	1878333	CCOc1ncccc1NC(=O)Nc2c(C)nn(C(C)C)c2C	10284	1
172391	predicted	4.45675459861506	3.66129785397746	inhibitor	molregno	172391	NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)CCCO	410	1
1882806	predicted	4.37498381023861	3.65819925803571	inhibitor	molregno	1882806	Cc1nc(sc1C(=O)O)c2ccc(Cl)s2	10400	1
2068238	predicted	4.3718494123577	3.65772064830633	inhibitor	molregno	2068238	COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)\C=C\c4cc(OC)c(OC)c(OC)c4	11428	1
1267881	predicted	4.29635170722963	3.655981627075	inhibitor	molregno	1267881	CCCNc1nc(C)c(s1)C(=O)\C=C\c2ccccc2	7971	1
1200429	predicted	4.804	3.65225375720663	inhibitor	molregno	1200429	Cc1ccc(\C(=N\O)\N2CC=CC2)c(OCc3ccccc3F)n1	7701	1
1892138	predicted	4.52946221198171	3.65181877195215	inhibitor	molregno	1892138	CN1CCCN(CC1)C(=O)c2nc3sccn3c2c4ncc[nH]4	7949	1
36813	predicted	4.52408201953293	3.6517231568373	inhibitor	molregno	36813	CN(C)c1ccc2ccc(N)cc2n1	325	1
1873295	predicted	4.526838071008	3.65020595943024	inhibitor	molregno	1873295	Cc1nnc(NCc2ccc(cc2)N3CCC(CO)CC3)c(C#N)c1C	10670	1
1893526	predicted	4.97425	3.65011727392614	inhibitor	molregno	1893526	CN(Cc1ccccc1)C2(Cc3ccccc3C2)C(=O)NCC(=O)N	10621	1
384628	predicted	4.35113730292994	3.64958608611546	inhibitor	molregno	384628	CN(\C=C\c1ccccc1C)C(=O)C	2930	1
1964200	predicted	4.74991808333535	3.64954828238144	inhibitor	molregno	1964200	CC(=CCc1c(O)cc(O)c2C(=O)C(=COc12)c3ccc(O)cc3)C	2967	1
1363973	predicted	4.82593528614777	3.64871450758459	inhibitor	molregno	1363973	[K+].COc1ccccc1\[N+](=C\c2ccccc2OC(=S)[S-])\[O-]	8095	1
1363980	predicted	4.65282550185351	3.64871450758459	inhibitor	molregno	1363980	[K+].COc1ccc(cc1)\[N+](=C\c2ccccc2OC(=S)[S-])\[O-]	8095	1
1892921	predicted	4.36083201953293	3.64866978450064	inhibitor	molregno	1892921	COc1ccc2c(CN3CCN(Cc4cccc(F)c4)CC3)n[nH]c2c1	10589	1
1843283	predicted	4.4196146631799	3.64542941100338	inhibitor	molregno	1843283	[I-].CCn1c2ccccc2c3cc(\C=C\c4cc(N5CCN(CCCN(C)C)CC5)c6ccccc6[n+]4C)ccc13	564	1
1912892	predicted	4.33425	3.64361158371913	inhibitor	molregno	1912892	O=S(=O)(NCCN1CCCCC1Cn2cncn2)c3ccccc3	10694	1
384624	predicted	4.35113730292994	3.64111043473318	inhibitor	molregno	384624	CN(\C=C\c1ccccc1F)C(=O)C	2930	1
1359961	predicted	4.44175	3.64106796618332	inhibitor	molregno	1359961	CCN1CC[C@@H](CCC(=O)c2ccnc3ccccc23)[C@H](C1)C=C.OC(C(O)C(=O)O)C(=O)O	8619	1
1905549	predicted	4.732	3.63903428081434	inhibitor	molregno	1905549	Cc1ccc(NC(=O)C2CSCN2C(=O)c3cccnc3)c(C)c1	10150	1
1891716	predicted	4.74971988247154	3.63650497496259	inhibitor	molregno	1891716	CN(CCc1c(C)n[nH]c1C)C(=O)c2ccc(CCC(C)(C)O)cc2	10376	1
77820	predicted	4.42	3.63610222724666	inhibitor	molregno	77820	Fc1cccc(F)c1C2SCC(=O)N2c3cccnc3	285	1
1562804	predicted	4.36788205328068	3.6352617536426	inhibitor	molregno	1562804	OC(=O)CNC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1	5821	1
1853571	predicted	4.38559071076955	3.63370415610136	inhibitor	molregno	1853571	Cc1ccc(cc1)c2noc(n2)[C@@H]3Cc4nc[nH]c4CN3	10300	1
1870123	predicted	4.47375804659028	3.63339575539295	inhibitor	molregno	1870123	C(N1CCN(Cc2noc(n2)C3CC3)CC1)c4ccc5OCOc5c4	10165	1
1301553	predicted	4.472	3.63309232662195	inhibitor	molregno	1301553	CN(C)C(=O)C(F)(F)C(C1C(=O)N(C)C(=O)N(C)C1=O)c2ccc(cc2)C(F)(F)F	8454	1
42856	predicted	4.33425	3.63283216213085	inhibitor	molregno	42856	C[C@@]12C=Cc3occc3C1CC[C@]45CCC(CCC24)C5	841	1
1891968	predicted	4.37785602492206	3.63206159988058	inhibitor	molregno	1891968	CC(NC(=O)c1cc2CN(C)CCCn2n1)c3cn4ncsc4n3	10439	1
246206	predicted	4.79232892685618	3.63047080263277	inhibitor	molregno	246206	OC(=O)C(OC(=O)\C=C\c1ccccc1)C(OC(=O)\C=C\c2ccccc2)C(=O)O	1744	1
1867932	predicted	4.51680403582007	3.63041548631194	inhibitor	molregno	1867932	Cc1ccc(cc1)C2CSCCN2C(=O)c3cccnc3	10423	1
1859743	predicted	4.44059741229497	3.6301848067739	inhibitor	molregno	1859743	Cc1cccc(NC2CCC3=C2NC(=O)N(C4CCCCC4)C3=O)c1C	10113	1
484067	predicted	4.34525580367635	3.62959466614675	inhibitor	molregno	484067	[K+].[K+].C[C@@]1(COC(=O)CCC(=O)[O-])CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC4	147	1
1890940	predicted	4.29007322877336	3.62948186845175	inhibitor	molregno	1890940	FC(F)(F)CCc1ccnc(n1)N2CCN(Cc3ccccn3)CC2	5585	1
1675064	predicted	5.7855	3.6256314203632	inhibitor	molregno	1675064	Clc1ccc(cc1)C2SCC(=O)N2c3cccnc3	3739	1
1953367	predicted	4.3713646631799	3.62545997839837	inhibitor	molregno	1953367	OC(=O)c1cc2sc(Nc3ccccc3)nc2cc1O	10784	1
1893474	predicted	4.59089742216902	3.62497427206022	inhibitor	molregno	1893474	CC(C)Cn1cncc1c2nc3C(=O)NCCCc3[nH]2	10643	1
2087434	predicted	4.64400066962833	3.62494830528852	inhibitor	molregno	2087434	Cc1nc2cc(F)c(Cl)cc2nc1C	11584	1
379751	predicted	4.2835	3.62448978477088	inhibitor	molregno	379751	Nc1nc(N)c(c2ccc(Cl)cc2)c(n1)[C@H](O)[C@H](O)CO	2891	1
1421734	predicted	4.33425	3.62426818229402	inhibitor	molregno	1421734	CC(C)CC(C(=O)O)c1cc(cc(c1)c2ccc(cc2)C(F)(F)F)N3CCC(CC3)C(F)(F)F	8742	1
605835	predicted	4.28796	3.62295615922721	inhibitor	molregno	605835	OC[C@H]1OC([C@H](O)[C@@H]1O)N2N(N=O)C(=O)c3c(O)ncnc23	453	1
1860267	predicted	4.35132293263598	3.62158526044284	inhibitor	molregno	1860267	O=C(N1CCN(C\C=C\c2ccccc2)CC1)c3cnn4CCCOc34	10234	1
158803	predicted	4.31312815077426	3.62131855347593	inhibitor	molregno	158803	Oc1ccc2c(OC(=O)c3c2oc4cc(O)c(O)cc34)c1	2206	1
1732490	predicted	4.5433646631799	3.61958235722371	inhibitor	molregno	1732490	CCCCCC(=O)NCCc1c[nH]c2ccccc12	4786	1
249251	predicted	4.33425	3.61853796371437	inhibitor	molregno	249251	OCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13	174	1
580867	predicted	4.52076749569305	3.61527946597769	inhibitor	molregno	580867	Cc1nn(CCO)c(C)c1[S+]([O-])c2cc(Cl)cc(Cl)c2	4069	1
1909537	predicted	4.37448580638714	3.6145598469357	inhibitor	molregno	1909537	CC(OCc1ccccc1)C(=O)NCc2ccc(cc2)N(C)C	10701	1
148994	predicted	4.57706714551855	3.61394474236427	inhibitor	molregno	148994	Nc1cc2c3=CC(=N)C(=O)c4cccc(c5cccc(c1O)c25)c34	1460	1
1305936	predicted	4.58165	3.61289599875435	inhibitor	molregno	1305936	Clc1nc2ccccc2c(N=[N+]=[N-])c1Cc3ccccc3	8425	1
1911770	predicted	4.45625	3.61228454789057	inhibitor	molregno	1911770	CC(C)c1n[nH]c(C(=O)Nc2ccncc2)c1Br	10725	1
175575	predicted	4.67975	3.60933068659697	inhibitor	molregno	175575	Cc1ccc(Nc2c3ccccc3nc4c(cccc24)C(=O)N)cc1	2126	1
1829590	predicted	4.724	3.60849339592305	inhibitor	molregno	1829590	CCOC(=O)Nc1ccc(cc1)N2CCN(Cc3ccccc3)CC2	10001	1
1904577	predicted	4.72475	3.60721630021958	inhibitor	molregno	1904577	Cc1cnn(CC2CN(Cc3csc(n3)C4CCCC4)CCO2)c1	10594	1
311318	predicted	4.84639839997677	3.60681232714167	inhibitor	molregno	311318	Nc1ccc2N=C3C4Nc5ccccc5CC4CN3C(=O)c2c1	2420	1
1901428	predicted	4.3659944376652	3.60652130232773	inhibitor	molregno	1901428	CN1CC(CC12CCN(CC2)C(=O)c3ccncc3)c4ccccc4	10103	1
1893423	predicted	4.3659944376652	3.60652130232773	inhibitor	molregno	1893423	CN1CC(CC12CCN(CC2)C(=O)c3cccnc3)c4ccccc4	10103	1
1741851	predicted	4.5906146631799	3.60548776683061	inhibitor	molregno	1741851	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](I)[C@@H]2O	364	1
10127	predicted	4.5906146631799	3.60548776683061	inhibitor	molregno	10127	NC1=NC(=O)N(C=C1)C2OC(CO)C(I)C2O	364	1
1889182	predicted	4.51595532420874	3.60493681903725	inhibitor	molregno	1889182	CCOc1ccccc1CC(=O)N2C[C@H]([C@@H](C2)c3ccncc3)C(=O)O	10587	1
509000	predicted	4.47234130501134	3.60466320338934	inhibitor	molregno	509000	COc1ccccc1N2CCN(CC(O)CNC(=O)c3cccnc3Oc4ccc(C)cc4)CC2	3485	1
175614	predicted	4.28172445226994	3.60463093399918	inhibitor	molregno	175614	OC(=O)c1ccc(Nc2c3ccccc3nc4ccccc24)c(O)c1	2153	1
30250	predicted	4.43373500216801	3.60170780247743	inhibitor	molregno	30250	CCC(=O)SC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C	808	1
1873625	predicted	4.47369756908352	3.60118629843481	inhibitor	molregno	1873625	OC[C@@H]1C[C@H](NC(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)C=C1	10130	1
1420226	predicted	4.388084711296	3.60025909880615	inhibitor	molregno	1420226	CC(C)(C)CC(C(=O)O)c1ccc(C(N2CCCCC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	1
1420222	predicted	4.44683201953294	3.60025909880615	inhibitor	molregno	1420222	CCCC(C(=O)O)c1ccc(C(N2CCC(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	1
66396	predicted	4.46420299563032	3.60015451992899	inhibitor	molregno	66396	O=C1N(CCCCCN2CC3CCC(CC3)C2)Sc4ccccc14	1895	1
1673055	predicted	4.40791657468404	3.59966537092177	inhibitor	molregno	1673055	CC(C)c1cccc(C(C)C)c1N	9551	1
1782895	predicted	4.37697599353662	3.59966215662733	inhibitor	molregno	1782895	C[C@]12CC=C(C[C@@H]1CC[C@@H]2O)c3ccc(O)cc3	9884	1
1782887	predicted	4.37697599353662	3.59966215662733	inhibitor	molregno	1782887	C[C@]12CC=C(C[C@H]1CC[C@@H]2O)c3ccc(O)cc3	9884	1
1571109	predicted	4.7128614068657	3.59876033101939	inhibitor	molregno	1571109	CC(C)N(Cc1cccc(c1)C(=O)N(Cc2ccc(CCC(=O)O)cc2)C(C)C)C(=O)c3ccccc3	9274	1
1889327	predicted	4.44010978429426	3.59760530492407	inhibitor	molregno	1889327	COc1ccccc1CN(Cc2cccnc2)Cc3nccs3	10618	1
1291429	predicted	4.537	3.59759782164215	inhibitor	molregno	1291429	C[C@H](CCC=C(C)C)C1=C(O)C(=O)C(=C(Nc2ccccc2Cl)C1=O)C	8114	1
700262	predicted	4.44167114034357	3.59711129747279	inhibitor	molregno	700262	OCCN(CCO)Cc1ccc(Cl)cc1	4526	1
246469	predicted	4.63416530263333	3.59542646202526	inhibitor	molregno	246469	Cc1cc(cc(C)[n+]1c2cc[nH]n2)c3ccccc3.[O-]Cl(=O)(=O)=O	1272	1
1209933	predicted	4.3605	3.59480145209838	inhibitor	molregno	1209933	CCCC12CN3CC(CCC)(CN(C1)C3c4occc4)C2=O	7808	1
1853162	predicted	4.76475	3.59445719504771	inhibitor	molregno	1853162	CC(C)(C)c1coc(n1)[C@@H]2COCCN2Cc3c[nH]c4ccccc34	10338	1
704016	predicted	4.75693369300393	3.59300509092366	inhibitor	molregno	704016	Cc1cc2cc(NC(=O)c3cccc(c3)S(=O)(=O)O)ccc2[nH]1	2749	1
305069	predicted	4.5634237564103	3.59199744291112	inhibitor	molregno	305069	Fc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1	141	1
1056371	predicted	4.72050376902406	3.59074827969602	inhibitor	molregno	1056371	[I-].C[n+]1cc(Nc2cccc(Cl)c2)cc3ccccc13	7115	1
1056372	predicted	4.72050376902406	3.59074827969602	inhibitor	molregno	1056372	[I-].C[n+]1cc(Nc2ccc(Cl)cc2)cc3ccccc13	7115	1
1296839	predicted	4.28875	3.58823010836814	inhibitor	molregno	1296839	CN1C(=C(\C=N/c2ccccc2)C(=O)N(C)C1=O)Nc3ccccc3	5043	1
1868992	predicted	5.088	3.58720389572057	inhibitor	molregno	1868992	CC(O)CN(Cc1cccc(c1)C(=O)N(C)C)c2ccccc2	10603	1
1863672	predicted	4.33425	3.58527801342818	inhibitor	molregno	1863672	CN(C)Cc1cnc([nH]1)C2CN(CCO2)C(=O)Cc3ccc(C)s3	10272	1
390542	predicted	5.54025	3.58490178173688	inhibitor	molregno	390542	CC(=N)Nc1nsc2ccccc12	198	1
551685	predicted	4.51265647598265	3.58463070476683	inhibitor	molregno	551685	Cl.CN1CCCN(CC1)C(=O)c2cc3c(cn2)sc4ccccc34	1382	1
292112	predicted	4.67935013392567	3.58434441922918	inhibitor	molregno	292112	CN1CCN=C(c2cccc(Cl)c2)c3c(C)nn(C)c13	700	1
2084417	predicted	4.84960066962833	3.58407185285395	inhibitor	molregno	2084417	COc1ccc(cc1)c2ccccc2	11613	1
1585601	predicted	4.4196146631799	3.58352353212963	inhibitor	molregno	1585601	CC(C)n1cc(cn1)c2cnc3ccc(NC4CCN(C)CC4)nn23	9362	1
1880287	predicted	4.856	3.58223938912768	inhibitor	molregno	1880287	CCOc1ccccc1OCC(=O)NCc2ncc(C)c(OC)c2C	10577	1
55228	predicted	4.63325	3.58190259272971	inhibitor	molregno	55228	COc1ccc(CCNCC(O)COc2cccc3[nH]ccc23)cc1OC	1898	1
2084420	predicted	4.52331446230361	3.58131365988322	inhibitor	molregno	2084420	OP(=O)CCc1ccccc1	11527	1
1877892	predicted	4.76425	3.57955538759558	inhibitor	molregno	1877892	CC(C)c1noc(n1)C(C)Nc2ccc(cc2C)N3CCOCC3	10214	1
544790	predicted	4.574759898013	3.57814536965514	inhibitor	molregno	544790	Cl.OC(=O)C1=CCCN(CCC=C(c2ccccc2)c3ccccc3)C1	39	1
56161	predicted	4.36142645027495	3.57611911052496	inhibitor	molregno	56161	[O-][N+](=O)OCCCNC(=O)[C@@H]1CSC(=O)N1	418	1
1358207	predicted	5.59859270725055	3.57541740820531	inhibitor	molregno	1358207	[Na+].C[C@@H]1CC[C@H](O)C(C)(C)[C@]12Cc3cc(cc(c3O2)c4ccc(cc4)C(=O)O)C(=O)[O-]	8605	1
1263473	predicted	4.35559116579497	3.57450495301038	inhibitor	molregno	1263473	FC(F)(F)c1ccc(Oc2cccc(c2)C3COC4(CCN(CC4)C(=O)Nc5cccnc5)C3)nc1	7948	1
2080782	predicted	4.59000033481416	3.57313388481167	inhibitor	molregno	2080782	COc1ccc(cc1)c2oc3c(Cl)cccc3c2	2387	1
1888936	predicted	4.2928	3.57232239466426	inhibitor	molregno	1888936	Oc1cccc(CN2CCN(CC2)c3nccc(CCC(F)(F)F)n3)c1	5585	1
1430937	predicted	4.32300050222125	3.57201636319858	inhibitor	molregno	1430937	COc1cc(ccc1c2nc3C(=NN(C4CCN(C)CC4)C(=O)c3[nH]2)C)N5CCC(N)CC5	8807	1
365465	predicted	4.421	3.56996633873268	inhibitor	molregno	365465	Nc1nc(SCCN2CCOCC2)c(C#N)c(c3occc3)c1C#N	2796	1
1275069	predicted	4.29290638804757	3.5686935336525	inhibitor	molregno	1275069	COc1ccc(cc1OC)S(=O)(=O)N(Cc2cnc3OC(C)(C)C=Cc3c2)c4ccccc4	8013	1
1915009	predicted	5.094	3.56764042667966	inhibitor	molregno	1915009	CN1CCN(Cc2cccnc12)c3ncc(C)cn3.OC(=O)C(F)(F)F	10452	1
1062342	predicted	4.35432700274956	3.56632030710646	inhibitor	molregno	1062342	NC(=N)c1ccc2nc([nH]c2c1)c3oc(cc3)c4ccc(C(=N)N)c(F)c4	684	1
56275	predicted	4.35581954343636	3.56552391974312	inhibitor	molregno	56275	C\C(=C/c1ccc(O)c(O)c1)\C(=O)NC2[C@H](O)[C@@H](O)[C@H]3OCO[C@H]3[C@@H]2O	720	1
1883939	predicted	4.80881616237	3.56396385309714	inhibitor	molregno	1883939	Cc1nncn1CCNC(=O)C(C)(C)c2cccc(c2)C(F)(F)F	10541	1
1228380	predicted	4.33425	3.56337121463835	inhibitor	molregno	1228380	COC(C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](C)OCc2ccccc2)OC	4513	1
1102025	predicted	4.33425	3.56244997932152	inhibitor	molregno	1102025	COC(C[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc2ccccc2)OC	4513	1
494130	predicted	4.52255602777845	3.56230272120656	inhibitor	molregno	494130	CN1CCN(CCCOc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)CC1	2582	1
1877080	predicted	4.48100846532466	3.55840906864232	inhibitor	molregno	1877080	CC(C)Cc1cc([nH]n1)C(=O)NC(C)C	10671	1
1321854	predicted	4.31605655592097	3.55753424671079	inhibitor	molregno	1321854	[O-][N+](=O)c1oc(\C=N\Nc2nnc3c4ccccc4c5ncccc5c3n2)cc1	3752	1
1883602	predicted	4.75975	3.55575883616307	inhibitor	molregno	1883602	Cc1nn(C)c(C)c1C2CCCN2Cc3cn4ccsc4n3	10505	1
69191	predicted	4.40699160930123	3.55473119603682	inhibitor	molregno	69191	Cc1cc[n+]2c([O-])c(sc2c1)c3ccccc3	1659	1
300744	predicted	4.33425	3.55419837489773	inhibitor	molregno	300744	OC(=O)C1=CC(=S)SS1	2356	1
1864033	predicted	4.32675	3.55416112633057	inhibitor	molregno	1864033	Fc1ccccc1C2(CC2)C(=O)NC3CCCN(C3)c4ccccn4	10353	1
10477	predicted	4.79160613078018	3.55182170148197	inhibitor	molregno	10477	FC(F)(F)S(=O)(=O)CS(=O)(=O)c1c(Cl)cccc1Cl	1117	1
358082	predicted	4.55734659225388	3.55151047513062	inhibitor	molregno	358082	COc1ccc2nc(NC(=O)Nc3ccc(O)c(c3)C(=O)O)sc2c1	2742	1
462643	predicted	5.1043219741796	3.55060793794922	inhibitor	drug	LAPPACEOLIDE B	OC[C@]12CC(=O)O[C@H]1[C@@]3(COC(=O)C3)CO2	381	1
462642	predicted	5.1043219741796	3.55060793794922	inhibitor	drug	LAPPACEOLIDE A	OC[C@]12CC(=O)O[C@H]1[C@]3(COC(=O)C3)CO2	381	1
1676716	predicted	4.56198676687555	3.55046353777362	inhibitor	molregno	1676716	[Na+].[Na+].Oc1ccc(cc1C(=O)[O-])N=Nc2ccc(O)c(c2)C(=O)[O-]	3724	1
282163	predicted	4.304	3.5496193617196	inhibitor	molregno	282163	Oc1ccccc1NC(=O)Nc2ccncc2	83	1
1301558	predicted	4.71682591688693	3.54921683827965	inhibitor	molregno	1301558	NC1=Cc2c(n[nH]c2C(=S)N1)C3OC(CO)C(O)C3O	8145	1
205533	predicted	4.61007045579242	3.54894159779512	inhibitor	molregno	205533	Nc1ccccc1CCC(=O)Nc2cnc3ccccc3c2	1517	1
1321393	predicted	4.45909941235771	3.54869589866464	inhibitor	molregno	1321393	CC1(C)CC23C4CC(=O)C2COC(=O)C3CCC14	8422	1
1844150	predicted	4.28759169671839	3.54843898716969	inhibitor	molregno	1844150	Nc1ncn(CCCC#N)c2nc(Sc3ccccc3Cl)nc12	10074	1
617636	predicted	4.64304371175052	3.54831012072102	inhibitor	molregno	617636	OC(=O)[C@@]1(CC[C@@H]1c2ccccc2)NS(=O)(=O)c3ccc(s3)n4cc(Cl)cn4	4298	1
1144958	predicted	4.55225	3.54803592998278	inhibitor	drug	DIDEMNIMIDE C TRIFLUOROACETATE SALT	Cn1c[nH+]cc1C2=C(C(=O)NC2=O)c3c[nH]c4ccccc34.[O-]C(=O)C(F)(F)F	7472	1
420725	predicted	4.34269521806492	3.54771438282883	inhibitor	drug	NEOECHINULIN A	C[C@@H]1NC(=O)\C(=C\c2c([nH]c3ccccc23)C(C)(C)C=C)\NC1=O	3148	1
1854037	predicted	4.30525	3.54544527888732	inhibitor	molregno	1854037	O[C@@H]1CCCC[C@@H]1CNC(=O)c2cccc3[nH]c(nc23)c4cccs4	10487	1
548345	predicted	4.57500376902406	3.54465280541737	inhibitor	molregno	548345	I.CCCN1Cc2c(C1)n(c3ccc(F)cc3)c4ccc(F)cc24	169	1
1590969	predicted	4.29375	3.54369759035974	inhibitor	molregno	1590969	OC(CNCc1ccccc1)C(F)(F)F	9385	1
2076872	predicted	4.33425	3.54217725900872	inhibitor	molregno	2076872	C[C@@H]1C[C@@H]2CC[C@H]3[C@H](C(=O)C)[C@](C)(O)C[C@H](N23)[C@@]1(O)c4ccccc4	11503	1
1678096	predicted	4.42631134913079	3.54131521142467	inhibitor	molregno	1678096	OC(=O)c1cnn2c(S)ncnc12	1172	1
1170801	predicted	4.32212415126917	3.54008624765783	inhibitor	molregno	1170801	OC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)\C=C\c4ccccc4)[C@@H]23	7590	1
1015649	predicted	4.432	3.53994541294569	inhibitor	molregno	1015649	CCNC(=O)CN(CC)CC(=O)c1cc(C)n(Cc2ccccc2)c1C	6909	1
1874611	predicted	4.358	3.53973414734611	inhibitor	molregno	1874611	Cn1c(NC(=O)CCS(=O)(=O)C2CCCC2)nc3cc(Cl)ccc13	10279	1
1865429	predicted	4.33425	3.53917739242608	inhibitor	molregno	1865429	OC1(Cn2ccc3ccncc23)CCN(CC1)C(=O)c4cscn4	10601	1
1150114	predicted	4.33718554550691	3.53869782224819	inhibitor	molregno	1150114	CCC1[C@@H]2Nc3ccc(Cl)cc3C([C@H]2CN1OS(=O)(=O)c4ccc(C)cc4)c5ccccc5	7515	1
41543	predicted	4.33425	3.5385765269836	inhibitor	molregno	41543	CC(C)(C)C1CSC(SC1)c2ccccc2	118	1
1853764	predicted	4.60125	3.53637967045793	inhibitor	molregno	1853764	COCCNC(=O)c1ccc2C(=O)N3CCCCC3=Nc2c1	10447	1
1883857	predicted	4.50735978429427	3.53618897520227	inhibitor	molregno	1883857	COc1c(C)cnc(CN(C)C2CCN(CC2)C3CCOCC3)c1C	10539	1
1890829	predicted	4.29371279088444	3.53617070014288	inhibitor	molregno	1890829	Cc1cc(C)c(cn1)C(=O)N2CCCC(C2)C(=O)CCc3ccccc3	10252	1
500275	predicted	4.33425	3.53606782065336	inhibitor	molregno	500275	CCC1CCC1N2C(SCC2=O)c3c(Cl)cccc3Cl	3448	1
1941608	predicted	4.39591808333535	3.5356750192191	inhibitor	molregno	1941608	COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc4cc(F)ccc4F)CC35CCN(CC5)C(=O)C	10738	1
489746	predicted	4.34708207727797	3.5343489451423	inhibitor	drug	CAERULEORAMULARIN	Cc1cc(O)c2C(=O)O[C@@H]3[C@H](O)C=C[C@@H]4c5c(C[C@]34[C@@H](O)c2c1)cc(O)c6C(=O)C7=C(O)C=CC(=O)C7=Cc56	3722	1
1614307	predicted	4.87780927771128	3.53402650561756	inhibitor	molregno	1614307	OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(nn2)c3cc(O)c(O)c(O)c3	9467	1
1753165	predicted	4.82670804944501	3.53327002963829	inhibitor	molregno	1753165	[I-].Cc1c(CCO)sc[n+]1C	9751	1
1755730	predicted	4.28088491229497	3.53154108796535	inhibitor	molregno	1755730	COc1ccc(cc1)N=NN(C)C	9790	1
1159771	predicted	4.38617535913891	3.53100187838163	inhibitor	molregno	1159771	Cc1ccc(\C=C\c2ccc(s2)c3ccc(I)s3)cc1	7520	1
1906764	predicted	4.34568937264017	3.52913246062902	inhibitor	molregno	1906764	Cc1nn(C)c(C)c1C2CCCN2Cc3cccc(OCC(=O)N)c3	10712	1
1747534	predicted	4.57225	3.52845609323235	inhibitor	molregno	1747534	Nc1cccc(c1)c2cccnc2N	9727	1
684389	predicted	4.31575	3.52831314850427	inhibitor	molregno	684389	C(Nc1nnc(Nc2ccccc2)nn1)c3ccccc3	4466	1
1250805	predicted	4.5585	3.52671075719625	inhibitor	molregno	1250805	C[C@H](N)C(=O)NNC(=O)c1cc2c3ccccc3[nH]c2c(C)n1	7922	1
1875320	predicted	4.33425	3.52645945098884	inhibitor	molregno	1875320	Cc1nn(C)c(C)c1C2COCCN2c3ncncc3Br	10395	1
1478293	predicted	4.77615043448314	3.52515256702889	inhibitor	molregno	1478293	COc1cc(CNc2ccc(cc2)C3=NNC(=O)CC3)ccc1O	8931	1
2059273	predicted	5.0405	3.52409729108478	inhibitor	molregno	2059273	COC([C@H]1CO[C@@H]([C@H]1CO)c2ccc(O)c(OC)c2)c3ccc(O)c(OC)c3	11394	1
1304508	predicted	4.4650041490753	3.52353243263033	inhibitor	molregno	1304508	Oc1c(Cl)c(Cl)c(O)c(c1Cl)c2cnc(s2)c3ncc(s3)c4c(O)c(Cl)c(Cl)c(O)c4Cl	8256	1
1279799	predicted	4.326	3.52347897335848	inhibitor	molregno	1279799	COc1ncc2CCOc2n1	8043	1
99173	predicted	4.36899899732991	3.52273003234962	inhibitor	molregno	99173	Cl.Cl.CC1(C)CC2(CC(C)(C)c3ccc(O)c(N)c23)c4cc(O)c(N)cc14	2227	1
99173	predicted	4.36899899732991	3.52273003234962	inhibitor	molregno	99173	Cl.Cl.CC1(C)CC2(CC(C)(C)c3ccc(O)c(N)c23)c4cc(O)c(N)cc14	2227	1
1249509	predicted	4.5278	3.52260266769739	inhibitor	molregno	1249509	O\N=C/C1=CC(=O)Oc2cc(OCc3ccccc3)ccc12	634	1
1673109	predicted	4.41962627825121	3.52211306941455	inhibitor	molregno	1673109	Clc1ccc(CC#N)c(Cl)c1	9552	1
1749436	predicted	4.36915991151517	3.52156830693376	inhibitor	molregno	1749436	CCCCCCCC(=O)NCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O	612	1
2077500	predicted	4.35725066962833	3.52068477643185	inhibitor	molregno	2077500	Cc1cc(C)n2C(=O)C(=Cc12)c3ccc(F)cc3	11490	1
2077499	predicted	4.35725066962833	3.52068477643185	inhibitor	molregno	2077499	Cc1cc(C)n2C(=O)C(=Cc12)c3cccc(F)c3	11490	1
1889230	predicted	4.60832322877336	3.519217301102	inhibitor	molregno	1889230	FC(F)(F)CCc1ccnc(n1)N2CCN(Cc3ccncc3)CC2	5585	1
1853940	predicted	4.35132293263598	3.51876717472032	inhibitor	molregno	1853940	COC(=O)CNC(=O)N1CCN(CC1)c2nc3ccccc3n2C	2187	1
1232850	predicted	4.33425	3.5183070503044	inhibitor	molregno	1232850	CCNC(=O)c1cc2C(=O)N(Cc3ccc(C)cc3)CCCn2n1	7883	1
705177	predicted	4.28255382341334	3.514503316592	inhibitor	molregno	705177	CN1[C@H](CO)[C@@H](O)[C@@H](O)C1CCNC(=N)N	4554	1
1895458	predicted	4.4196146631799	3.51246211337669	inhibitor	molregno	1895458	CCCn1ncc(C2CC(=O)NCc3nc4cc(C)ccn4c23)c1C	10378	1
75016	predicted	5.81770961034197	3.50980212739629	inhibitor	molregno	75016	CCc1ccc(OC)c2cc(oc12)c3ccc([nH]3)c4oc(cc4)C(=O)O	1487	1
1821858	predicted	4.36802624319036	3.50955085416033	inhibitor	molregno	1821858	CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(=O)O)[C@@H]12)C(=O)O	3329	1
1367041	predicted	4.33425	3.50945645808144	inhibitor	molregno	1367041	COc1cc(NC(C)CCCN)c2nc(OCc3ccc(F)cc3)ccc2c1	8644	1
217459	predicted	4.86275	3.50770089610172	inhibitor	molregno	217459	C[C@H](Cc1c[nH]cn1)\N=C(/c2ccccc2)\c3cc(O)ccc3O	757	1
116881	predicted	4.67025	3.50597599475605	inhibitor	molregno	116881	NCCc1nnc(s1)c2ccccc2c3ccccc3	1609	1
1417381	predicted	4.33425	3.50412089515409	inhibitor	molregno	1417381	CC1(CSc2ccccc2)CC(=O)N1	8716	1
571978	predicted	4.77515714561097	3.50305532280908	inhibitor	molregno	571978	[Cl-].COc1cc2cc(c3ccc(O)c(O)c3)[n+](C)c(C)c2cc1OC	4003	1
1122302	predicted	4.75975	3.50276421947984	inhibitor	molregno	1122302	Cl.C(n1ccnc1)C2(OCCO2)c3cccc4ccccc34	1339	1
1122298	predicted	4.75975	3.50276421947984	inhibitor	molregno	1122298	Cl.C(n1ccnc1)C2(OCCO2)c3ccc4ccccc4c3	1339	1
239162	predicted	4.54500066962833	3.50253955906805	inhibitor	molregno	239162	CCc1cccc2N=C(OC(=O)c12)N(C(C)C)C(C)C	451	1
29550	predicted	4.34568937264017	3.50244644943236	inhibitor	molregno	29550	CCc1nc(O)n(Cc2ccccc2)c1C(=O)c3ccc(cc3)n4ccnc4C	1883	1
1218086	predicted	4.31580425581849	3.50212333019198	inhibitor	molregno	1218086	CC(=O)Nc1ccc(C=NNC(=O)C2CC2)cc1	7849	1
1956281	predicted	4.43347025496722	3.50072879332548	inhibitor	molregno	1956281	CCCCCCCCCCCc1nc(CC(C)C)cs1	10785	1
1956282	predicted	4.5010624832637	3.50072879332548	inhibitor	molregno	1956282	CCCCCCCCCCCc1nc(cs1)C(C)C	10785	1
10574	predicted	4.3725	3.50018816334039	inhibitor	molregno	10574	Cc1cn2cc(nc2s1)c3ccsc3	1314	1
498798	predicted	4.33425	3.50004110509396	inhibitor	molregno	498798	Oc1ccc(CNCc2cccc3ccccc23)c4cccnc14	3555	1
649998	predicted	4.34416121119547	3.49985850328064	inhibitor	drug	EPICOCCIN S	CCO[C@@H]1[C@H](O)[C@@H]2[C@H]3C[C@]4(S[C@@H]1C3=O)N2C(=O)[C@@]56C[C@@H]7[C@@H]([C@@H](O)[C@@H](CC7=O)SS5)N6C4=O	275	1
1152027	predicted	4.37417464347437	3.49954014850185	inhibitor	molregno	1152027	Cl.CCOc1ccc(NC2=NC(=O)N3CCc4cc(OC)c(OC)cc4C3=C2)cc1	660	1
421279	predicted	4.38971077491333	3.49586594404287	inhibitor	molregno	421279	C[C@@H]1CC[C@H](C[C@@]2(C)[C@@H]3O[C@@H]3C=C12)C(C)(C)O	3147	1
1113834	predicted	4.3608013863347	3.4953757421326	inhibitor	molregno	1113834	CC(ON=C(C)CCN1CCCc2nc(C)c(C)cc12)c3cn(nn3)C(CO)Cc4ccccc4	5239	1
1328406	predicted	4.55569630647628	3.49507261871486	inhibitor	molregno	1328406	Cc1ccc(cc1)C2=C(C#N)C(=O)N(NS(=O)(=O)c3ccccc3)C(=C2C#N)O	8121	1
193303	predicted	4.44060480765065	3.49476699645413	inhibitor	molregno	193303	[Na+].[O-]C(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\C(=O)NC34CC5CC(CC(C5)C3)C4	2123	1
571998	predicted	4.7605	3.4947355863789	inhibitor	molregno	571998	CC(C)c1nc(CCO)n(C)c1Sc2cc(Cl)cc(Cl)c2	4000	1
1149823	predicted	4.65	3.49391479480151	inhibitor	molregno	1149823	CCc1ccc2[nH]c3C(N(C)CCc3c2c1)c4cccc(OC)c4	7504	1
298449	predicted	4.35725066962833	3.49296885833504	inhibitor	molregno	298449	CCCCCCCC[C@@]1(C)SC(=O)C(=C1OCC=C)C	2327	1
1953463	predicted	4.55425	3.49113704149115	inhibitor	molregno	1953463	OC(=O)c1cc2sc(Nc3ccc(F)cc3)nc2cc1O	10784	1
1576220	predicted	4.39666346502529	3.49106334971647	inhibitor	molregno	1576220	c1ccc2[nH]c(cc2c1)c3cc[nH]n3	4570	1
1327612	predicted	4.35989957547487	3.49080892895004	inhibitor	molregno	1327612	CN1C(CC(=O)C(NC(=O)C)C1c2ccccc2)c3ccccc3	8219	1
1875463	predicted	4.43362923126188	3.48740972176883	inhibitor	molregno	1875463	COc1cc(C)nc(n1)N2CCN(CC2)C(=O)CCc3occc3	10430	1
551474	predicted	4.4656	3.48699894092321	inhibitor	molregno	551474	Cl.Cl.C(Sc1ccncc1)c2ccccn2	1696	1
1825901	predicted	4.58625	3.48699568462467	inhibitor	molregno	1825901	[I-].[I-].C[N+](C)(C)C1CC(C2C1c3ccccc23)[N+](C)(C)C	8153	1
1887137	predicted	4.39697350354723	3.48531090955346	inhibitor	molregno	1887137	Cc1nc(CN2CC(COCC3CC3)c4nn(C)cc4C2)cs1	10617	1
1885264	predicted	4.37577042801913	3.48401632172249	inhibitor	molregno	1885264	CN(Cc1ccccn1)C(=O)CCCOc2cccc(c2)C(=O)C	10176	1
1292933	predicted	4.554	3.48348055847936	inhibitor	molregno	1292933	Cl.CN1CC(C(=O)C2C(=O)c3ccccc3C2=O)C(=O)C(=O)C(C1)C(=O)C4C(=O)c5ccccc5C4=O	8366	1
1857188	predicted	4.47068540705996	3.48269035291158	inhibitor	molregno	1857188	CC(C)NC(=O)C1CCC2(CCN(CC2)c3ncc(C)cn3)CO1	10524	1
1250804	predicted	4.6635	3.48209916193736	inhibitor	molregno	1250804	Cc1nc(cc2c3ccccc3[nH]c12)C(=O)NNC(=O)CN	7921	1
1496093	predicted	4.43373500216801	3.47983977666734	inhibitor	molregno	1496093	CCCCCCCC(CCC)SCC(=O)C(F)(F)F	9015	1
1168291	predicted	4.43371245607028	3.47912273329026	inhibitor	molregno	1168291	OC(=O)c1c(O)cccc1CC(=O)c2ccc(O)cc2	7565	1
228032	predicted	4.60612612755785	3.47739667825535	inhibitor	drug	DANSYLGLYCINE	CN(C)c1cccc2c(cccc12)S(=O)(=O)NCC(=O)O	99	1
1901484	predicted	4.759	3.4771749922557	inhibitor	molregno	1901484	CCNc1nc(C)c(s1)C(=O)N2CCC(CC2)C(O)Cc3ccccc3	10105	1
181264	predicted	4.52102310845456	3.47611739211292	inhibitor	molregno	181264	CC(C)N1CCCc2cc(ccc12)\C(=C(/F)\C=C\C(=C\C(=O)O)\C)\C	2077	1
617827	predicted	4.37294868441646	3.47541424737296	inhibitor	molregno	617827	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(=O)O)[C@@H]2[C@]1(C)O)C(=O)O	326	1
521760	predicted	4.55476211712266	3.47522642219031	inhibitor	molregno	521760	COc1ccc(cc1)n2c(O)nnc2Sc3ncc(s3)[N+](=O)[O-]	3570	1
521680	predicted	4.55476211712266	3.47522642219031	inhibitor	molregno	521680	COc1ccccc1n2c(O)nnc2Sc3ncc(s3)[N+](=O)[O-]	3570	1
521679	predicted	4.55476211712266	3.47522642219031	inhibitor	molregno	521679	COc1cccc(c1)n2c(O)nnc2Sc3ncc(s3)[N+](=O)[O-]	3570	1
233425	predicted	4.33425	3.47490493486554	inhibitor	molregno	233425	CC(C)(C)c1cc(CO)on1	2216	1
2092363	predicted	5.13775	3.47474543799161	inhibitor	molregno	2092363	O=C(c1oc(cc1)c2ccccc2)n3cccn3	11667	1
1107899	predicted	4.33425	3.47459241440841	inhibitor	molregno	1107899	COC(C[C@H]1O[C@H]1[C@@H](O)[C@@H](C)OCc2ccccc2)OC	4513	1
1311486	predicted	4.5515777455172	3.47446741248874	inhibitor	molregno	1311486	CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(O)(C(=O)O)C(=O)O	8125	1
464952	predicted	4.35108732173718	3.47307112670461	inhibitor	molregno	464952	CC(C)C1=C2C=C(C)CC[C@H]2[C@](C)(CC1)N=C=S	3324	1
142224	predicted	4.43514615984205	3.47240510446433	inhibitor	molregno	142224	CCCCCCCC\C=C\CCCCCCNC(=O)N	2005	1
506068	predicted	4.95852822250531	3.47122092997668	inhibitor	molregno	506068	O[C@@H](CCc1ccc(O)cc1)C[C@@H](O)CCc2ccc(O)cc2	3328	1
1292257	predicted	4.3455594734352	3.47063466117915	inhibitor	molregno	1292257	COc1cc(COC(=O)N2CSCC2C(=O)O)c(cc1OC)[N+](=O)[O-]	8241	1
1862515	predicted	4.50775	3.46939074372121	inhibitor	molregno	1862515	OC(=O)c1ccccc1c2ccc(CNC(=O)Cc3ccccc3)nc2	10658	1
1886902	predicted	4.91925804659028	3.4687738321036	inhibitor	molregno	1886902	O=C(Cc1occc1)N2C[C@H]3CCC[C@@]3(COCc4cccnc4)C2	10543	1
381830	predicted	4.42775	3.46861638717037	inhibitor	molregno	381830	CN1N=C(C(=C(NCc2ccccc2)C1=O)C=C)c3ccccc3	2898	1
47603	predicted	4.5122337453751	3.46820749239723	inhibitor	molregno	47603	O=C1N2C(CSC2c3ccccc3)CSc4ccccc14	914	1
1870272	predicted	4.28800066962833	3.46803873486657	inhibitor	molregno	1870272	COCCCN1Cc2cccc(NC(=O)c3ccccc3C)c2C1	10205	1
1867413	predicted	4.62875	3.46700494007074	inhibitor	molregno	1867413	OCC1(CCN(CC1)C(=O)Nc2ccc(F)cc2)Nc3ccccc3	10356	1
1867417	predicted	4.62875	3.46700494007074	inhibitor	molregno	1867417	OCC1(CCN(CC1)C(=O)Nc2cccc(F)c2)Nc3ccccc3	10356	1
1873786	predicted	4.40235280681351	3.46622556630512	inhibitor	molregno	1873786	CN(c1cc(C)cc(C)c1)S(=O)(=O)c2cc3OCCOc3c(c2)C(=O)O	10167	1
210317	predicted	5.17280467968862	3.46596453521593	inhibitor	molregno	210317	COc1cc(CNc2ccnc(N)c2Br)cc(OC)c1O	731	1
1739590	predicted	4.53109797677964	3.46314229709764	inhibitor	molregno	1739590	OC(=O)\C=C\c1cccc(c1)N(CCCl)CCCl	9682	1
165925	predicted	4.28275	3.46267005842791	inhibitor	molregno	165925	Cc1occc1\C(=N/c2ccc(Cl)c(c2)C(=O)OC3CCCCC3)\S	544	1
204709	predicted	4.36764993649403	3.46197808794758	inhibitor	molregno	204709	Oc1nc2ccccc2cc1NCc3ccc4ccccc4c3	1764	1
2055586	predicted	4.45714298008222	3.46140774709084	inhibitor	molregno	2055586	[I-].CC[N+]1(CC)CCN(CC1)c2cccc(F)c2	763	1
1859757	predicted	4.5363	3.46098506496928	inhibitor	molregno	1859757	Fc1ccc2ncc(C(=O)N3CCCC3)c(NCc4ccccn4)c2c1	10114	1
2091805	predicted	4.68131616237	3.46039355400701	inhibitor	molregno	2091805	CCCCOC(=O)c1ccc(O)c(OC)c1	11633	1
1335530	predicted	4.35393540705996	3.45994419749544	inhibitor	molregno	1335530	OC(=O)C1CCC2(CC1)NC(=O)C(=C(SCc3ccc(O)cc3)S2)C#N	8487	1
1897436	predicted	4.34125	3.45740406728164	inhibitor	molregno	1897436	CC(C)c1nc(C)c(s1)C(=O)N2CCN(CC2)C3CCSCC3	10648	1
1908233	predicted	4.33425	3.45628919595388	inhibitor	molregno	1908233	COCCOc1ccccc1C(=O)NCCN(C)C(C)C	10681	1
470928	predicted	4.40553556662677	3.45589838282403	inhibitor	molregno	470928	Cc1oc(cc1)C2CC(=NN2C(=O)CN3CCOCC3)c4ccccc4	3502	1
1872868	predicted	4.373	3.45553224161427	inhibitor	molregno	1872868	COC(=O)N1CCCC(C1)NC(=O)NCc2cccc(C)n2	10608	1
1353433	predicted	4.5017	3.45552772244415	inhibitor	molregno	1353433	COc1ccc(C)c2sc(nc12)C(=O)Nc3ccc(C)nc3	8592	1
1856642	predicted	4.33425	3.45506519595715	inhibitor	molregno	1856642	CN(Cc1occc1)C2CCC23CCN(CC3)C(=O)c4ccncc4	10344	1
68228	predicted	4.34188290892413	3.45395579768961	inhibitor	molregno	68228	[O-]c1c(sc2sc3ccccc3[n+]12)c4ccccc4	1663	1
203470	predicted	4.46822467723805	3.45275374629381	inhibitor	molregno	203470	Oc1ccc2ccccc2c1C(=O)Nc3c(O)cc(c4ccccc34)S(=O)(=O)O	2167	1
131674	predicted	4.444	3.45238549879921	inhibitor	molregno	131674	Cc1ncc(CO)c(\C=N\Nc2[nH]cnc3ncnc23)c1O	1077	1
173065	predicted	4.47379578006686	3.45223952862946	inhibitor	molregno	173065	OC(=O)c1cc2c(cn1)sc3ccccc23	1387	1
2095661	predicted	4.33425	3.45161909079672	inhibitor	molregno	2095661	C[C@@H]1Cn2c([C@H](O1)c3ccc(F)cc3)c(C)c4ccccc24	2586	1
2095638	predicted	4.33425	3.45161909079672	inhibitor	molregno	2095638	C[C@H]1Cn2c([C@H](O1)c3ccc(F)cc3)c(C)c4ccccc24	2586	1
2095656	predicted	4.33425	3.45161909079672	inhibitor	molregno	2095656	C[C@H]1Cn2c([C@@H](O1)c3ccc(F)cc3)c(C)c4ccccc24	2586	1
455880	predicted	4.4394914806347	3.45153593825481	inhibitor	molregno	455880	CC1=CC(=O)N(S1)c2ccccc2	3545	1
1073945	predicted	4.39034941235771	3.45098411384269	inhibitor	molregno	1073945	CCCC(=O)N1CCC(CC1)N2CCN(CC2)C(=O)c3c(NC(=O)NCC)sc4ccccc34	7180	1
1225909	predicted	4.43591988932724	3.44923573161813	inhibitor	molregno	1225909	CC1(COP(=O)(NCc2ccccc2)OC1)NCc3ccc(Cl)cc3	8681	1
1325031	predicted	4.50525580367635	3.44639139960002	inhibitor	molregno	1325031	NS(=O)(=O)c1ccc(NC(=S)N\C=C\2/C(=O)Oc3ccccc3C2=O)cc1	8254	1
470670	predicted	4.36865	3.44630568829336	inhibitor	molregno	470670	CN1C=C(C(=O)O)C(=O)c2cc(N)c(cc12)N3CCNCC3	98	1
1159605	predicted	4.382	3.44622635125754	inhibitor	molregno	1159605	Cc1ccc(cc1)C2OOC(OO2)c3ccc(cc3)C(=O)NCCO	7519	1
557742	predicted	4.36073492869487	3.44402940734856	inhibitor	molregno	557742	COc1ccc(N)c(c1)c2ccc([nH]2)C(=O)N	3796	1
1876998	predicted	4.47375804659028	3.44311423465058	inhibitor	molregno	1876998	CN(Cc1nccn1CC(F)(F)F)C(=O)c2ccc3OCOc3c2	10634	1
1828911	predicted	4.29626678637964	3.44095854799855	inhibitor	molregno	1828911	Clc1ccc(CCC(=O)N2CCC(CC2)C(=O)NCCc3ccncc3)cc1	10004	1
2081269	predicted	4.57008201953293	3.44094380331086	inhibitor	molregno	2081269	Cc1ccc(cc1)N2C=Nc3ccc(cc3C2=O)[N+](=O)[O-]	2641	1
367080	predicted	4.37200033481416	3.44063752029815	inhibitor	molregno	367080	C#Cc1ccc(cc1)N2CCN(CC3C=NN4C=CC=CC34)CC2	2819	1
1869062	predicted	4.44468736330891	3.43868015756877	inhibitor	molregno	1869062	OC[C@@H](NC(=O)Nc1cccc(c1)N2CCOCC2)c3ccccc3	10174	1
475144	predicted	4.49669975799234	3.43775566351673	inhibitor	molregno	475144	CC(C)CC(=O)c1c(O)cc(OCCO)c(C(=O)CC(C)C)c1O	3671	1
609620	predicted	4.78750580367635	3.43637724040668	inhibitor	molregno	609620	[Br-].C=CC[N+]12CC[C@@]34[C@@H]1C[C@@H]5[C@H]6[C@@H](OCC=C5C2)N7[C@H]8[C@H]9[C@H]%10C[C@@H]%11N(CC[C@]8%11c%12ccccc7%12)CC%10=CCO[C@H]9N([C@H]36)c%13ccccc4%13	1186	1
500424	predicted	4.33425	3.4359249407446	inhibitor	molregno	500424	CC1CC(C)C1N2C(SCC2=O)c3c(Cl)cccc3Cl	3448	1
8683	predicted	4.49379612277128	3.4352725759941	inhibitor	molregno	8683	COCCN(CCOC)c1ccc(Nn2c(C)ccc2C)nn1	1393	1
1301215	predicted	4.34082361109858	3.43522121073308	inhibitor	molregno	1301215	OCC(O)C(O)C1OC(=O)c2cc(O)c(O)c(O)c2c3c(O)c(O)c(O)cc3C(=O)OC1C=O	8148	1
2061137	predicted	4.42525	3.43514519813432	inhibitor	molregno	2061137	Oc1cccc(Nc2ncnc3ccc(cc23)[N+](=O)[O-])c1	3651	1
189843	predicted	4.58546968632009	3.43499207815337	inhibitor	molregno	189843	CCn1cnc2c(O)nc(N)nc12	775	1
464590	predicted	4.3253646631799	3.43451163971985	inhibitor	molregno	464590	CC(O)C(O)CC1OC(=O)c2c(O)cccc12	3703	1
53481	predicted	4.47068540705996	3.43415437396214	inhibitor	molregno	53481	CC(C)CCCC(C)C\C=C\C(=C\C(=O)SC(C)C)\C	2209	1
52633	predicted	4.47068540705996	3.43415437396214	inhibitor	molregno	52633	CCSC(=O)\C=C(/C)\C=C\CC(C)CCCC(C)(C)C	2209	1
53482	predicted	4.57017040922797	3.43415437396214	inhibitor	molregno	53482	CCSC(=O)\C=C(/C)\C=C\CC(C)CCCC(C)C	2209	1
1896034	predicted	4.45725	3.43308976480721	inhibitor	molregno	1896034	O[C@@H]1CCN(Cc2ccc(cc2)C3=NC(=CC(=O)N3)c4ccncc4)C1	10183	1
1896371	predicted	4.45725	3.43308976480721	inhibitor	molregno	1896371	O[C@H]1CCN(Cc2ccc(cc2)C3=NC(=CC(=O)N3)c4ccncc4)C1	10183	1
1911185	predicted	4.36307574905607	3.43266825962943	inhibitor	molregno	1911185	Cc1cc(C)n(n1)C2CCCN(C2)C(=O)COCC(F)(F)F	10693	1
1792861	predicted	4.82	3.4322556792544	inhibitor	molregno	1792861	COc1cc(cc(OC)c1O)C2C3=C(COC3=O)N(CCO)c4cc5OCCOc5cc24	6787	1
1293978	predicted	4.97839839997677	3.43211832979524	inhibitor	molregno	1293978	OCC1OC(Oc2cc(O)cc3O\C(=C/c4cc(O)c(O)c(O)c4)\C(=O)c23)C(O)C(O)C1O	2631	1
1420223	predicted	4.44683201953294	3.43098099199244	inhibitor	molregno	1420223	CC(C)C(C(=O)O)c1ccc(C(N2CCC(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	1
1305076	predicted	4.51696245607027	3.42949841226136	inhibitor	molregno	1305076	CN(C)CCC(=O)NC1c2ccccc2Sc3c(C)cccc13	8284	1
1360737	predicted	4.31084189464997	3.42938954322416	inhibitor	molregno	1360737	CCOc1ccc(cc1)N2C(=S)NC(=O)\C(=C\c3oc(CN(CCC#N)S(=O)(=O)C)cc3)\C2=O	8612	1
1323468	predicted	4.55109101796465	3.42909652623283	inhibitor	molregno	1323468	Cc1cccc(C)c1NC(=O)C(=O)C2C(=NN(C2=O)c3ccccc3)N	8155	1
1731554	predicted	4.44911200752783	3.4281873311091	inhibitor	molregno	1731554	C1Cc2ccccc2C(N3CC(C3)n4ccnc4)c5ccccc15	9611	1
1151658	predicted	5.1545	3.42721867553065	inhibitor	molregno	1151658	CCCCCCCC=Cc1cccc(OC)c1C(=O)OCC	7506	1
2087999	predicted	4.44045896166357	3.42607545280984	inhibitor	molregno	2087999	C(c1ccc2Nc3ccccc3CCc2c1)n4ccc5ccccc45	11585	1
1913221	predicted	4.5466146631799	3.42498521452417	inhibitor	molregno	1913221	C(NC1CCCN(C1)c2cccnn2)c3ccc(cc3)n4cccn4	10582	1
1441648	predicted	4.33425	3.42492571874065	inhibitor	molregno	1441648	FS(=O)(=O)CCCCCCCCc1ccccc1	781	1
1962888	predicted	4.37932810048489	3.42446797102865	inhibitor	molregno	1962888	CC(CCOC(=O)N(C)C)N(C)CCCc1ccccc1	10820	1
439568	predicted	5.0135700580495	3.42379274554127	inhibitor	drug	SUMAFLAVONE	Oc1ccc(cc1)C2=CC(=O)c3c(O)c(O)c(O)c(c3O2)c4cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5	1072	1
1671557	predicted	4.74889685587526	3.42322731667624	inhibitor	molregno	1671557	Cc1ccccc1C2C(=C(N)Oc3cc(N)ccc23)C#N	2528	1
1913031	predicted	4.57820801401502	3.42288849734068	inhibitor	molregno	1913031	COc1ccc(C(=O)N(C)Cc2nnc3ccccn23)c(OC)c1	10698	1
1916016	predicted	4.64479714633506	3.42258502662063	inhibitor	molregno	1916016	Cc1cccc(n1)N2CCc3ncc(CNS(=O)(=O)C)n3CC2.OC(=O)C(F)(F)F	10349	1
129283	predicted	4.87616808333535	3.42145656944942	inhibitor	molregno	129283	Cc1ccc(cc1)C2=CCC(C)(C)c3ccc(cc23)C(=O)Nc4ccc(C(=O)O)c(F)c4	1310	1
1755216	predicted	4.40507869805433	3.42129406682007	inhibitor	molregno	1755216	CCCCCCOc1ccncc1N	9775	1
1376908	predicted	4.765	3.42067805401275	inhibitor	drug	AMBUCETAMIDE	CCCCN(CCCC)C(C(=O)N)c1ccc(OC)cc1	10736	1
517508	predicted	4.37125083852248	3.41993561956859	inhibitor	molregno	517508	O=C1c2c(Sc3[nH]c4ccccc4c13)[nH]c5ccccc25	3764	1
1866032	predicted	4.458	3.4198755094305	inhibitor	molregno	1866032	CNc1ncc(CN2CCC(CC2)c3nnsc3S(=O)(=O)C)cn1	10120	1
1894816	predicted	4.75575	3.4190924786601	inhibitor	molregno	1894816	CCCN(Cc1nccn1C)C(=O)C(CC)Nc2cccc(OC)c2	10258	1
1532514	predicted	4.5815	3.41907804283941	inhibitor	molregno	1532514	COc1cccc(c1)c2c[nH]c(n2)C(O)c3cc(C)ccc3C	7864	1
1889685	predicted	4.69250340352176	3.41803466129218	inhibitor	molregno	1889685	CNc1nc(C)cc(NCc2cc(C)cc3c(C)c(C)[nH]c23)n1	10640	1
513455	predicted	4.33425	3.41744886324236	inhibitor	molregno	513455	CC(C)S(=O)(=O)N(C)c1ccc(NC(=O)c2ccccc2)cc1	3638	1
1943342	predicted	4.33425	3.41728729408296	inhibitor	molregno	1943342	CCCCCCCCCCCCS(=O)(=O)Cl	781	1
1420233	predicted	4.30108201953293	3.41436306337194	inhibitor	molregno	1420233	CC(C(=O)O)c1ccc(C(N2CCN(C)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	1
1910043	predicted	4.82397819186387	3.41356709763039	inhibitor	molregno	1910043	COc1ccccc1C(O)CNCc2c(nn(C)c2N(C)C)C(C)C	10705	1
1908576	predicted	4.34568937264017	3.41224223897183	inhibitor	molregno	1908576	Cn1cc(cn1)C2CCCN2CCC(=O)N3CCc4sccc4C3	10686	1
677114	predicted	4.39892464347436	3.41184634527696	inhibitor	molregno	677114	Cl.NC1CCCCC1NC(=O)[C@H]2Cc3c(CN2)sc4ccccc34	2053	1
1586152	predicted	4.59625	3.41078361253096	inhibitor	molregno	1586152	Cc1ccc(Nc2ccc(N)c3N=CNC(=O)c23)cc1C	9044	1
42857	predicted	4.33425	3.41073581704516	inhibitor	molregno	42857	C[C@@]12CCc3occc3C1CC[C@]45CCC(CCC24)C5	881	1
550154	predicted	4.5988795314847	3.41070926294412	inhibitor	molregno	550154	Cl.CNCCCCOc1ccccc1Nc2ccccc2	1142	1
1918893	predicted	4.65697718523608	3.41017408802395	inhibitor	molregno	1918893	CN1CCN(Cc2occc2)Cc3ccc(C)nc13.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10372	1
375266	predicted	4.6301998796812	3.40931652043275	inhibitor	molregno	375266	OC(=O)c1ccccc1\C=C\C(=O)c2c(O)cccc2OCC3CCCCC3	2863	1
1857133	predicted	4.38715739610867	3.40921906282026	inhibitor	molregno	1857133	CC(C)N1CCC(CC1)c2ccnc3c(ncn23)C(=O)N4CCCC4	10100	1
686425	predicted	4.31175	3.40893499789135	inhibitor	molregno	686425	Cc1ccc(NC(=O)c2ccc(cc2)C#N)cc1	4486	1
475681	predicted	4.33494612551777	3.40866603214259	inhibitor	molregno	475681	COc1ccc2nc(Nc3nc(O)c4ccc(cc4n3)[N+](=O)[O-])nc(C)c2c1	3651	1
1379958	predicted	4.58625	3.4084402068767	inhibitor	drug	TRIMETHIDINIUM METHOSULFATE	COS(=O)(=O)[O-].COS(=O)(=O)[O-].CC1(C)C2CCC1(C)C[N+](C)(CCC[N+](C)(C)C)C2	9176	1
1825783	predicted	4.37459941235771	3.4084402068767	inhibitor	molregno	1825783	[I-].[I-].CC1CCCC2(CC[N+](C)(CCC[N+](C)(C)C)CC2)C1	1037	1
1673509	predicted	5.2885	3.40835189595793	inhibitor	molregno	1673509	CCc1cccc(CC)c1N	9547	1
1913934	predicted	4.56206542010226	3.40788423385505	inhibitor	molregno	1913934	Cl.FC(F)(F)c1cc2cccnc2n1CCC(=O)N3CCOCC3	10562	1
181139	predicted	4.639467027594	3.40783499373793	inhibitor	molregno	181139	CCC\C(=C(\F)/C=C/C(=C/C(=O)O)/C)\c1ccc2N(CCCc2c1)C(C)C	2077	1
305968	predicted	4.645	3.40718607264964	inhibitor	molregno	305968	CSc1nc(cn1C)c2ccc(F)cc2	2385	1
400578	predicted	4.63305301246103	3.40656515180492	inhibitor	molregno	400578	Nc1ccc(cc1)C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c4cc(O)c(O)c(O)c4	3016	1
1577863	predicted	4.36792464347437	3.40593845359228	inhibitor	molregno	1577863	CC(=O)OC1CSSC1	9310	1
2092356	predicted	4.3605	3.40592207289061	inhibitor	molregno	2092356	[O-][N+](=O)c1ccccc1c2oc(cc2)C(=O)n3cccn3	11667	1
1871039	predicted	4.9902	3.40580540387958	inhibitor	molregno	1871039	CCc1nc(CN2CCCN(CC2)C(=O)c3ccccc3)cs1	10314	1
2093361	predicted	5.1115	3.4035922275708	inhibitor	molregno	2093361	Clc1cccc2N3CC\C(=C/C4CCCCC4)\C3=NC(=O)c12	11666	1
1522703	predicted	5.0405	3.40351786425729	inhibitor	drug	PLAKORSIN D	CCCCC(C)Cc1oc(CC(=O)O)c(CC)c1	9131	1
1877407	predicted	4.798875	3.40343718820207	inhibitor	molregno	1877407	CC(C)c1nn(C)c(N2CCOCC2)c1CNCc3c(C)onc3C	10134	1
715099	predicted	4.35050218523608	3.40206517803382	inhibitor	molregno	715099	Nc1ccc2c(c1)nc3cc(Br)ccc3[n+]2[O-]	4621	1
1538755	predicted	4.618	3.40176114478938	inhibitor	molregno	1538755	COc1cccc(c1)c2c[nH]c(n2)C(O)c3cc(C)cc(C)c3	7864	1
550095	predicted	4.72525	3.4008331723952	inhibitor	molregno	550095	Cl.CN1CCC(=CC1)c2ccccc2N	1617	1
2081275	predicted	4.56600033481416	3.40029190203318	inhibitor	molregno	2081275	Cc1ccc(N2C=Nc3ccc(Cl)cc3C2=O)c(C)c1	2641	1
713241	predicted	4.38766026640342	3.40000161047607	inhibitor	molregno	713241	NNc1ncnc2c1cc(c3ccc(Br)cc3)n2c4ccccc4	4613	1
1905702	predicted	4.4186865146497	3.3999393375049	inhibitor	molregno	1905702	CC(O)CN1CCN(CC1)C(=O)c2cc(Cl)cc3cccnc23	10195	1
1742829	predicted	4.94625	3.39924111785313	inhibitor	molregno	1742829	CS(=O)(=O)N(CCCCCCC(=O)O)CCCC(O)COc1ccc(Cl)cc1	9671	1
1742830	predicted	4.94625	3.39924111785313	inhibitor	molregno	1742830	CS(=O)(=O)N(CCCCCCC(=O)O)CCCC(O)COc1cccc(Cl)c1	9671	1
1873758	predicted	4.6045	3.39871941858583	inhibitor	molregno	1873758	CCC(C)(CNC(=O)Nc1nccs1)N2CCOCC2	10166	1
1674397	predicted	4.33425	3.39835043460682	inhibitor	molregno	1674397	CCOCCOCCOC(=O)C	9540	1
1200108	predicted	4.77525	3.39778115573917	inhibitor	molregno	1200108	Cc1ccc(\C(=N\O)\NC2CCC2)c(Oc3ccc(Cl)cc3)n1	7698	1
1907773	predicted	4.35100739610867	3.3977748836318	inhibitor	molregno	1907773	Cc1cn2CC(CCc2n1)NC(=O)c3cc([nH]n3)C4CC4	10359	1
614316	predicted	4.33425	3.39559637160219	inhibitor	molregno	614316	COc1ccc(C2COc3cc(O)ccc3C2=O)c(OC)c1OC	4285	1
287556	predicted	4.28680131254098	3.39527755075973	inhibitor	molregno	287556	CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(c1O)c4ccccc4Cl	2168	1
290375	predicted	4.28592681036413	3.39527755075973	inhibitor	molregno	290375	CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(c1O)c4cccc(Cl)c4	2168	1
618327	predicted	4.28255382341334	3.39424313527174	inhibitor	drug	PARAZOANTHINE B	NC(=N)NCC\C=C\1/NC(=O)N(\C=C\c2ccc(O)cc2)C1=O	4287	1
367919	predicted	4.30134959999419	3.39380260070989	inhibitor	molregno	367919	[Br-].[Br-].O\N=C/c1ccc[n+](CCC[n+]2ccc(cc2)C#N)c1	2805	1
1876533	predicted	4.43373500216801	3.3935202660119	inhibitor	molregno	1876533	CC(CNS(=O)(=O)c1cccc(Cl)c1)N2CCN(C)CC2	10574	1
1905548	predicted	4.732	3.39344294612426	inhibitor	molregno	1905548	Cc1ccc(NC(=O)C2CSCN2C(=O)c3ccncc3)c(C)c1	10150	1
2082836	predicted	4.42216808333535	3.39292777225722	inhibitor	molregno	2082836	Cl.CCCc1c(SC)c2cnccn2c1SC	11552	1
1822869	predicted	4.77175	3.39226746307208	inhibitor	molregno	1822869	C[C@@H]1CCN2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C	507	1
1901451	predicted	4.40705170585302	3.39085514358895	inhibitor	molregno	1901451	CC(Cn1cccn1)NCc2csc3CCCCc23	10104	1
1877928	predicted	4.45909941235771	3.39009442150547	inhibitor	molregno	1877928	CCc1cc(CNC(=O)C2CCCN(C2)C(=O)NCC(C)C)[nH]n1	10215	1
267487	predicted	4.33425	3.38949275744983	inhibitor	molregno	267487	COc1cc(N)c(Cl)cc1C(=O)NC2C3CC4CCN(CC2C4)C3	934	1
1900529	predicted	4.778	3.38948152707995	inhibitor	molregno	1900529	O=C(N1CCOCC1)c2cc(Cn3cnc4ccccc34)on2	10555	1
1614898	predicted	4.40912815077425	3.38935090935822	inhibitor	molregno	1614898	CC1=Nc2cc(F)ccc2C(=O)N1C(=S)NC(=O)Nc3nc4c(Br)cccc4s3	9466	1
1614911	predicted	4.40912815077425	3.38935090935822	inhibitor	molregno	1614911	CC1=Nc2ccccc2C(=O)N1C(=S)NC(=O)Nc3nc4ccc(Br)cc4s3	9466	1
1614888	predicted	4.40912815077425	3.38935090935822	inhibitor	molregno	1614888	CC1=Nc2ccccc2C(=O)N1C(=S)NC(=O)Nc3nc4c(Br)cccc4s3	9466	1
1420236	predicted	4.33425	3.38908547659387	inhibitor	molregno	1420236	CC(C(=O)O)c1ccc(C(N2CCC(F)CC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	1
1953370	predicted	4.66487815077426	3.38893588496449	inhibitor	molregno	1953370	OC(=O)c1cc2sc(Nc3ccccc3Cl)nc2cc1O	10784	1
1834410	predicted	4.86306910625615	3.38871834672378	inhibitor	molregno	1834410	CC(C)c1ccc(NC(=O)CC2N(CCF)CC(C)(C)OC2=O)cc1	10044	1
554918	predicted	4.51517348400642	3.3881286106009	inhibitor	molregno	554918	CCc1cc(Cl)cc2NC(=O)C(=C(O)c12)c3cccc(NC)c3	3853	1
1888576	predicted	4.893	3.38793521774367	inhibitor	molregno	1888576	Cc1nn(C)c2nc(sc12)N(Cc3nccs3)C4CC4	10476	1
110664	predicted	4.34102737919704	3.38790360546179	inhibitor	molregno	110664	OC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+](=O)[O-])[N+](=O)[O-]	1921	1
92276	predicted	4.3341609870898	3.38744355857329	inhibitor	molregno	92276	CC1(C)CC(=C\C(=N/c2ccccc2)\C1)O	861	1
1677518	predicted	4.8095	3.38691682218167	inhibitor	molregno	1677518	Cc1ccc2NCCCc2c1	9554	1
1313705	predicted	4.41426287240151	3.38646303693801	inhibitor	molregno	1313705	CS(=O)(=O)c1ccc(cc1)c2cc(c3ccc(cc3)S(=O)(=O)C)[n+](c4cc(c([O-])c(c4)c5ccccc5)c6ccccc6)c(c2)c7ccc(cc7)S(=O)(=O)C	8408	1
1869519	predicted	4.3785	3.38592025982781	inhibitor	molregno	1869519	CCC(=O)NCC(=O)N(C)C(c1ccc(Cl)cc1)c2cccnc2	10664	1
1782823	predicted	4.57017040922797	3.38395914827992	inhibitor	molregno	1782823	CCCCCCCCCCCCCC1CC(=C)C(=O)O1	3394	1
267734	predicted	4.55326718040293	3.38267054578921	inhibitor	molregno	267734	Cc1cc(C)c(NC(=O)NCCCl)c(C)c1	1369	1
1740823	predicted	4.5447329612694	3.38260475325058	inhibitor	molregno	1740823	CCCCCC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl	9706	1
1674945	predicted	4.40370806205453	3.38184250532062	inhibitor	molregno	1674945	Oc1ccc(CCNc2ccnc3cc(Cl)ccc23)cc1O	1840	1
178845	predicted	4.33425	3.38006660833617	inhibitor	molregno	178845	CC1(C)N2Cc3cc(Cc4cccnc4)ccc3N1Cc5cc(Cc6cccnc6)ccc25	508	1
1909195	predicted	5.094	3.38001541746854	inhibitor	molregno	1909195	Cc1cc(C)n(n1)C2CCCN(C2)C(=O)CCOc3cccc(F)c3	10693	1
1408405	predicted	4.80069365434335	3.37838436001241	inhibitor	molregno	1408405	Fc1ccc(cc1)S(=O)(=O)N2CCN=C2SCc3cccnc3	6028	1
1322819	predicted	4.30819517869839	3.37730058349928	inhibitor	molregno	1322819	Sc1nn2c(COc3cc(Cl)c(OCc4nnc5sc(S)nn45)cc3Cl)nnc2s1	8112	1
200381	predicted	4.46912176200313	3.37629166873589	inhibitor	molregno	200381	Oc1ccc2C(CCCc2n1)NCCc3ccccc3	1530	1
244152	predicted	4.67282506768808	3.37298109547905	inhibitor	molregno	244152	Cc1cccc(CN2CCC(CC2)NC(=O)[C@@](O)([C@H]3CCC(F)(F)C3)c4ccccc4)n1	1731	1
1532872	predicted	4.69206137391124	3.37280952982585	inhibitor	molregno	1532872	CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2.CCN(CC)CCOC(=O)C3(CCCC3)c4ccccc4.OS(=O)(=O)CCS(=O)(=O)O	9161	1
1532872	predicted	4.69206137391124	3.37280952982585	inhibitor	molregno	1532872	CCN(CC)CCOC(=O)C1(CCCC1)c2ccccc2.CCN(CC)CCOC(=O)C3(CCCC3)c4ccccc4.OS(=O)(=O)CCS(=O)(=O)O	9161	1
1736815	predicted	4.30067464347436	3.37247662354701	inhibitor	molregno	1736815	CCc1cc(NCCc2ccc(OC)cc2)c3nncn3n1	9626	1
1895368	predicted	4.63721245607028	3.37232987317021	inhibitor	molregno	1895368	Cc1cc(F)ccc1c2cc(NCCO)nc3[nH]ccc23	10377	1
628763	predicted	4.68484101796465	3.37227991364062	inhibitor	molregno	628763	CC(C)c1csc(n1)c2nnc(S)n2\N=C\c3ccccc3	4351	1
1752011	predicted	4.34191688987611	3.37149113358725	inhibitor	molregno	1752011	C[C@@H]1CC2=CCCC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@H]13	1029	1
1878464	predicted	4.95082574905607	3.37097643903287	inhibitor	molregno	1878464	COCCN(Cc1cccc(c1)C#N)Cc2nnsc2Cl	10285	1
553765	predicted	4.28262053987964	3.36996721764383	inhibitor	molregno	553765	[I-].C[S+](CCc1ccccc1)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34	67	1
175783	predicted	4.67975	3.36912162822267	inhibitor	molregno	175783	NC(=O)Cc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	2127	1
567287	predicted	4.585	3.36783258582014	inhibitor	molregno	567287	Oc1cccc(O)c1C(=O)NC(=O)NCCc2ccccc2	3862	1
1148508	predicted	4.54365222101336	3.36411281552886	inhibitor	drug	PHELLIGRIDIMER A	OC1=C2C(=O)OC(=C1)[C@@H]3[C@H](OC4=C3C(=O)OC(=C4)\C=C\c5cc(O)c(O)cc5C6=C(O)C=C(OC6=O)[C@@H]7[C@H](OC8=C7C(=O)OC(=C8)\C=C\c9cc(O)c(O)cc29)c%10ccc(O)c(O)c%10)c%11ccc(O)c(O)c%11	7483	1
604105	predicted	4.46345485417343	3.36344996594148	inhibitor	molregno	604105	COc1cc(CNc2ccc(cc2)C(=O)O)ccc1OCc3ccccc3Cl	4216	1
1910068	predicted	4.778	3.36326393405305	inhibitor	molregno	1910068	CCc1nccn1C2CCCN(C2)C(=O)c3ccc4nncn4c3	10317	1
1864595	predicted	4.34568937264017	3.36244274352632	inhibitor	molregno	1864595	C(N1CCN(CC1)c2ccccn2)c3cnc(nc3)C4CCCCO4	10457	1
1587280	predicted	4.37445549708373	3.36236382816883	inhibitor	molregno	1587280	C\C(=N\Nc1ccccc1C)\c2c(O)ccc3C(=CC(=O)Oc23)C	634	1
2080838	predicted	4.2983094734352	3.3616609457594	inhibitor	molregno	2080838	CCCCOC1OC(=O)C(=C1)CC[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCC[C@]3(C)C(=O)O	11526	1
155446	predicted	4.34197766210437	3.3613652633602	inhibitor	molregno	155446	CC(=O)NC(C(=N)NO)C(=O)NCc1ccccc1	1890	1
155446	predicted	4.34197766210437	3.3613652633602	inhibitor	molregno	155446	CC(=O)NC(C(=N)NO)C(=O)NCc1ccccc1	1890	1
2094917	predicted	4.65333593897731	3.36132952250878	inhibitor	molregno	2094917	Cc1ccc(cc1)C2=Nc3ccc(C)cc3C(=O)N2	4407	1
312755	predicted	4.60643854466093	3.36052993624731	inhibitor	molregno	312755	CN1N=C(C)C2N=C(Nc3c(C)cccc3Cl)c4cnc(C)n4C12	2431	1
2082669	predicted	4.4702107990462	3.35956516210234	inhibitor	molregno	2082669	Nc1n[nH]c2cc(ccc12)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4.OC(=O)C(F)(F)F	11546	1
1384919	predicted	4.82042464347437	3.35931167977798	inhibitor	molregno	1384919	C[C@@H](CSC(=O)c1ccccc1)C(=O)N2[C@H](Cc3ccccc23)C(=O)O.C4CCC(CC4)NC5CCCCC5	1108	1
450230	predicted	4.37125128436807	3.35860148545052	inhibitor	molregno	450230	FCCOCCOCCOc1ccc(cc1)C#Cc2ccc3NCCc3c2	3524	1
64469	predicted	4.35503564703219	3.35834705712801	inhibitor	molregno	64469	Oc1ccc(Cl)cc1Cn2c(O)nc3cc(ccc23)[N+](=O)[O-]	1578	1
1881022	predicted	4.41573500216801	3.35768524008949	inhibitor	molregno	1881022	CCOC1CCCN(C1)C(=O)c2ccccc2NCc3cccnc3	10675	1
1316860	predicted	4.8514	3.35764162817389	inhibitor	molregno	1316860	N#CC(NC12CC3CC(CC(C3)C1)C2)c4ccccc4	8178	1
68604	predicted	4.3785367215746	3.35681626528091	inhibitor	molregno	68604	Cc1ccc(cc1)c2sc3cccc[n+]3c2[O-]	1659	1
1487473	predicted	4.34568937264017	3.35641083317124	inhibitor	molregno	1487473	CCCOP1(=S)Oc2ccc(Cl)cc2CN1CC(C)C	8957	1
556985	predicted	4.30341883979801	3.35627667521604	inhibitor	drug	TABERNINE A	CC1NCCc2c3[n-]c4ccccc4c3cc(C)[n+]12	3869	1
1876559	predicted	4.35467992158002	3.35627620156713	inhibitor	molregno	1876559	CC(CN1CCOCC1)NC(=O)NCc2ccc(C)s2	10575	1
1899340	predicted	4.45725	3.35559355522798	inhibitor	molregno	1899340	O[C@@H]1CCN(Cc2ccc(cc2)C3=NC(=CC(=O)N3)c4cccnc4)C1	10183	1
1894244	predicted	4.45725	3.35559355522798	inhibitor	molregno	1894244	O[C@H]1CCN(Cc2ccc(cc2)C3=NC(=CC(=O)N3)c4cccnc4)C1	10183	1
2074712	predicted	6.472	3.35481376881094	inhibitor	molregno	2074712	ClC1=C(Cl)\C(=C\c2cccc(Cl)c2)\OC1=O	11474	1
1867271	predicted	4.94625	3.35459423646079	inhibitor	molregno	1867271	CN(c1cccnc1N2CCCC2)S(=O)(=O)c3cccs3	10313	1
1874456	predicted	4.52935	3.3540634965619	inhibitor	molregno	1874456	CCc1cccc(NC(=O)NC2CCc3nc(C)nn3C2)c1	10276	1
1882503	predicted	4.39625	3.3534574385667	inhibitor	molregno	1882503	Fc1ccc(CS(=O)(=O)NCCOc2cccnc2)cc1Cl	10325	1
335059	predicted	4.30538203043791	3.35252537791555	inhibitor	molregno	335059	COc1ccc(cc1Br)C(=O)Nc2ccc(CNc3cccc(c3)c4nc5ccccc5[nH]4)cc2	1422	1
408652	predicted	4.38801022600963	3.35244820034618	inhibitor	molregno	408652	Oc1ccc(cc1)C2(C(=O)Nc3c(cccc23)c4cccs4)c5ccc(O)cc5	3091	1
432234	predicted	5.001375	3.35227837770945	inhibitor	molregno	432234	Cn1nc(cc1c2ccccc2)c3ccc(Cl)cc3	3260	1
1873536	predicted	4.33425	3.35168604099174	inhibitor	molregno	1873536	CN(C)CCSc1ccc(NC(=O)c2nccn3ccnc23)cc1	10129	1
1746404	predicted	5.34095549708373	3.3513030498067	inhibitor	molregno	1746404	Cl.Nc1nc(c[nH]1)c2ccc(NC(=O)c3cc4cc(F)ccc4[nH]3)cc2	1813	1
2081265	predicted	5.95041808333535	3.35128892283494	inhibitor	molregno	2081265	Clc1ccc2N=CN(C(=O)c2c1)c3ccccc3	2641	1
1089290	predicted	4.38418976494308	3.3511720230969	inhibitor	molregno	1089290	NC1(Oc2cc(Cl)c(Cl)cc2O1)C(Cl)(Cl)Cl	7338	1
1883051	predicted	4.33425	3.34997451786277	inhibitor	molregno	1883051	Cc1cc(CN2CCCC(C2)NS(=O)(=O)C)ccc1n3cncn3	10436	1
695399	predicted	4.29225	3.34931555395266	inhibitor	molregno	695399	Cn1c(N)nc2c3cccnc3ccc12	5078	1
510181	predicted	4.59285294260947	3.34911223502696	inhibitor	molregno	510181	Nc1nccc(\C=C\c2[nH]ncc2c3ccccc3)n1	3357	1
1912735	predicted	4.4745	3.34901571683417	inhibitor	molregno	1912735	CC(NC(=O)CN(C)S(=O)(=O)C)c1nnc2CCCCCn12	10692	1
1867929	predicted	4.51680403582007	3.34878889757616	inhibitor	molregno	1867929	Cc1ccc(cc1)C2CSCCN2C(=O)c3ccncc3	10423	1
1289020	predicted	4.35725066962833	3.34873056103607	inhibitor	molregno	1289020	BrC1=C(Br)C2(SCCS2)[C@H]3C[C@@H]1c4ccccc34	8432	1
1942767	predicted	4.34568937264017	3.34778772420035	inhibitor	molregno	1942767	CCC(=O)N1[C@H](CO)[C@H]([C@@H]1C#N)c2ccccc2c3cccc(C)c3	10741	1
1784670	predicted	4.33758732173718	3.34760337177747	inhibitor	molregno	1784670	CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O	139	1
14027	predicted	4.51806876538268	3.34732317900574	inhibitor	molregno	14027	CCNC(=O)\C(=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)\C(=O)O	1146	1
13803	predicted	4.51806876538268	3.34732317900574	inhibitor	molregno	13803	CCNC(=O)\C(=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)\C(=O)O	1146	1
1200134	predicted	4.38732402543044	3.34692859097207	inhibitor	molregno	1200134	Oc1ccc(cc1)c2occ(CN3CCN(CC3)C4CCCCC4)n2	7673	1
1742443	predicted	4.86171684650197	3.34587596113678	inhibitor	molregno	1742443	Sc1ncnc2[nH]c(nc12)c3cscn3	9668	1
1526962	predicted	4.48347636331131	3.34584859746499	inhibitor	molregno	1526962	OCCCCNC(=N)NCCS	9114	1
1526553	predicted	4.2876453588961	3.34584859746499	inhibitor	molregno	1526553	CC(O)CNC(=N)NCCS	9113	1
1526554	predicted	4.2876453588961	3.34584859746499	inhibitor	molregno	1526554	CC(CO)NC(=N)NCCS	9112	1
1354484	predicted	4.58176178303736	3.34438164894992	inhibitor	molregno	1354484	OCCCCCCCCCCCCOc1ccccn1	8590	1
1882523	predicted	4.9902	3.34357243862827	inhibitor	molregno	1882523	CC1CN(Cc2nnsc2Cl)CCN1c3nc(C)cs3	10326	1
2094284	predicted	4.29016723333414	3.34352430655221	inhibitor	molregno	2094284	Oc1cc(O)c2C(=O)C=C(Oc2c1)c3cc(O)c(O)c(Cc4ccccc4)c3	1072	1
1054380	predicted	4.76366385470928	3.34213883317861	inhibitor	molregno	1054380	COc1ccc(cc1)C(CC(=O)NCCN2CCOCC2)NS(=O)(=O)c3ccc(Cl)cc3	7082	1
1909497	predicted	4.33425	3.34086334613555	inhibitor	molregno	1909497	COc1c(C2CCCN2C(=O)c3ccc4[nH]cnc4c3)c(C)nn1C	10700	1
380380	predicted	4.63366511524005	3.34060657250351	inhibitor	molregno	380380	[Na+].CC(=O)c1ccc(NC(=O)[C@@H]2[C@@H](OC3([C@@H]2C(=O)[O-])C(=O)c4ccccc4C3=O)c5ccc(Cl)c(Cl)c5)cc1	952	1
1953266	predicted	5.059	3.33973817458361	inhibitor	molregno	1953266	Oc1ccc(cc1)c2ccc(NCc3ccccc3O)cc2	10780	1
1953270	predicted	5.059	3.33973817458361	inhibitor	molregno	1953270	Oc1cccc(c1)c2ccc(NCc3ccccc3O)cc2	10780	1
316800	predicted	4.34747684902717	3.33909386209021	inhibitor	molregno	316800	CC1=C2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CC1)[C@]4(C)O[C@@H]4C2=O	458	1
1919706	predicted	4.4412317262328	3.33897225007767	inhibitor	molregno	1919706	CN(C)CCNC(=O)c1noc2CCN(Cc3oc(C)cc3)Cc12.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10367	1
1438546	predicted	4.4535	3.33891232936257	inhibitor	molregno	1438546	Nc1nnc(CCSCCc2nnc(N)s2)s1	8822	1
1872800	predicted	4.50321235308943	3.33714023069801	inhibitor	molregno	1872800	CC(N1CCN(Cc2ccncc2)CC1)c3oc(cn3)C(C)(C)C	10148	1
1899536	predicted	4.35725066962833	3.3368624675049	inhibitor	molregno	1899536	CCN(CC)Cc1oc(C)c(c1)C(=O)N2CCC3(CCN(C)CC3)C2	10412	1
544223	predicted	4.33425	3.3363573400915	inhibitor	molregno	544223	Cl.CNCCCCOc1ccccc1OCc2ccccc2	1122	1
207954	predicted	4.49134270725055	3.33633201960031	inhibitor	molregno	207954	CCCSc1cc(OC)c(CCNO)cc1OC	2140	1
1487485	predicted	4.49225580367635	3.3359582866565	inhibitor	molregno	1487485	CCOP1(=S)Oc2cc(Br)c(Br)cc2CN1C(C)C	8957	1
1270458	predicted	5.0845	3.33480466216216	inhibitor	molregno	1270458	O\C=C\1/CCCc2c([nH]c3ccc(Cl)cc23)C1=O	7976	1
592742	predicted	4.34884691689465	3.33416769655695	inhibitor	molregno	592742	CC(C)C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(C)C)C(=O)O	4198	1
1743451	predicted	4.39095369805433	3.33367288315208	inhibitor	molregno	1743451	CN(C)N=Nc1ccccc1C(=O)NCC(=O)N	9660	1
1860984	predicted	4.33425	3.33355565102969	inhibitor	molregno	1860984	CC(C(=O)NN1CCN(C)CC1)n2nc(c(Cl)c2C)C(F)(F)F	10421	1
627804	predicted	4.38418976494308	3.33328546573647	inhibitor	molregno	627804	Nc1nc(N)c2cc(COC(=O)c3c4ccccc4cc5ccccc35)ccc2n1	4373	1
1752391	predicted	4.43373500216801	3.33234533055741	inhibitor	molregno	1752391	CCCCCCCCOc1ccc(C(=O)CC)c(O)c1	9789	1
1494611	predicted	4.33211519120332	3.33195626553897	inhibitor	molregno	1494611	CCCOc1cc(CN2CCN/C/2=N\[N+](=O)[O-])cnc1Cl	9008	1
1494612	predicted	4.30396968632008	3.33195626553897	inhibitor	molregno	1494612	CC(C)Oc1cc(CN2CCN/C/2=N\[N+](=O)[O-])cnc1Cl	9008	1
1885640	predicted	4.33425	3.32807715316199	inhibitor	molregno	1885640	CCOc1cc(CN(C)CCOC)ccc1OC(F)F	10219	1
1518416	predicted	4.28069017481147	3.32791471412529	inhibitor	molregno	1518416	c1ccc(cc1)C#Cc2cccc(n2)C#Cc3ccccc3	9078	1
174212	predicted	4.845	3.3274313883254	inhibitor	molregno	174212	O=C(Nc1cccnc1)Nc2cc(ccc2c3ccccc3)C#N	1079	1
228866	predicted	4.54975	3.32667532083354	inhibitor	molregno	228866	CCNC(=O)N\N=C(/c1ccc(N)cc1)\c2cc3OCOc3cc2CC(=O)OCC	442	1
1277142	predicted	4.31181412874193	3.32651126477782	inhibitor	molregno	1277142	OC(=O)c1cccc(c1)c2ccc(NC(=O)c3ccc4cc(ccc4c3)C#N)cc2	8036	1
1303655	predicted	5.68120549708373	3.32546543957667	inhibitor	molregno	1303655	Cl.Oc1cc(CN2COc3ccccc23)c(O)cc1CNC4CCCCC4	5264	1
1201795	predicted	4.804	3.32491140515726	inhibitor	molregno	1201795	Cc1ccc(\C(=N\O)\N2CC=CC2)c(OCc3cccc(F)c3)n1	7701	1
162662	predicted	4.50175	3.32365367837557	inhibitor	molregno	162662	CN1c2cc(N)ccc2Cc3ccc(N)cc13	168	1
74933	predicted	5.492	3.32354632952115	inhibitor	molregno	74933	OC(=O)c1ccc(c(Br)c1)c2ccc([nH]2)c3oc4c(Cl)cccc4c3	136	1
1876467	predicted	4.42905348220581	3.32306775319473	inhibitor	molregno	1876467	CCNC(=O)C1CCN(CN2N=C(OC2=O)c3ccccc3)CC1	10572	1
576977	predicted	5.03030609765185	3.32260377003602	inhibitor	molregno	576977	Cn1cc(C(=O)C(=O)Nc2ccc(O)cc2)c3ccccc13	1629	1
1563178	predicted	4.40550598260577	3.32040790500577	inhibitor	molregno	1563178	CN1C\C(=C/c2ccccc2F)\C(=O)\C(=C\c3ccccc3F)\C1	4619	1
1052385	predicted	4.3393115607659	3.32039855484236	inhibitor	molregno	1052385	CC(=C)C(=O)n1c(nc2ccccc12)c3ccc(cc3)S(=O)(=O)O	7087	1
1853828	predicted	4.28090096963776	3.32038558613391	inhibitor	molregno	1853828	Nc1nnc(SCC2=CC(=O)N3C4=C(CCCC4)SC3=N2)s1	7231	1
1315506	predicted	4.88446017414851	3.32016469256222	inhibitor	molregno	1315506	OC(=O)c1c(C(=O)O)c(sc1c2cccc3ccccc23)c4cccc5ccccc45	8211	1
606287	predicted	4.49225	3.31909037071581	inhibitor	molregno	606287	Nc1ncnc2c1c(cn2C3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)O	67	1
1501406	predicted	4.40217079043776	3.31873584342244	inhibitor	molregno	1501406	O=C1Nc2ccccc2C1\C=C\3/S\C(=N\c4nc5ccccc5s4)\NC3=O	9040	1
1883030	predicted	4.44175	3.31846467370907	inhibitor	molregno	1883030	CCC(C)(NCc1oc(cn1)C(C)C)c2nccs2	10435	1
500213	predicted	4.34266866086859	3.31787146068837	inhibitor	molregno	500213	ClC1CCC1N2C(SCC2=O)c3c(Cl)cccc3Cl	3448	1
1819563	predicted	4.52475	3.31694004069089	inhibitor	molregno	1819563	CCN(CC)CCN1C(=N)N(CCOc2ccc(Cl)cc2Cl)c3ccccc13.OC(=O)C(F)(F)F	4159	1
2082827	predicted	5.07442464347437	3.31652233407077	inhibitor	molregno	2082827	S=C1SSC(=C1c2ccccc2)c3cnccn3	4455	1
128706	predicted	4.32038821189204	3.31590751080201	inhibitor	molregno	128706	Oc1ccccc1NC(=O)C2=Cc3ccccc3OC2=N	583	1
1739310	predicted	4.76875	3.31577714700131	inhibitor	molregno	1739310	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@H]34)\C=N/NC(=N)N	9690	1
1739311	predicted	4.76875	3.31577714700131	inhibitor	molregno	1739311	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@H]34)\C=N/NC(=N)N	9690	1
1739309	predicted	4.76875	3.31577714700131	inhibitor	molregno	1739309	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@H]34)\C=N/NC(=N)N	9690	1
2081267	predicted	5.16019976231624	3.31518000649851	inhibitor	molregno	2081267	COc1ccc(cc1)N2C=Nc3ccc(Cl)cc3C2=O	2641	1
1421739	predicted	4.55806616237	3.3137778129841	inhibitor	molregno	1421739	CC(C)CCN1CC(CCC1C(F)(F)F)c2cc(cc(c2)c3ccc(cc3)C(F)(F)F)C(CC(C)C)C(=O)O	8743	1
1912418	predicted	5.481	3.31325997512683	inhibitor	molregno	1912418	CCc1nc(CN2CCN(CC2)C(=O)CCc3ccccc3)cs1	10687	1
331991	predicted	4.3209870128061	3.31284489738772	inhibitor	molregno	331991	OC(=O)c1ccc(\C=C(/C#N)\C(=O)NCCCCNC(=O)\C(=C\c2ccc(cc2)C(=O)O)\C#N)cc1	2566	1
1067638	predicted	4.68039401177852	3.31148690347072	inhibitor	molregno	1067638	CN(C)c1ccc(\C=C\C(=C\C=C\C(=C\C(=O)O)\C)\C)cc1	7146	1
439550	predicted	4.39897718523608	3.31112419015423	inhibitor	molregno	439550	COc1ccc(cc1)N2CCN(CN3CCN(C3)c4ccc(OC)cc4)C2	3193	1
257352	predicted	4.83121245607028	3.31077860380684	inhibitor	molregno	257352	CSc1nc(Nc2cccc(O)c2)c3cccnc3n1	1501	1
1481447	predicted	4.4315	3.3106069217343	inhibitor	molregno	1481447	C(Cc1ccc2c(cc(CCN3CCNCC3)nc2n1)c4ccccc4)N5CCNCC5	8932	1
1740403	predicted	4.58679006660085	3.30982610934623	inhibitor	molregno	1740403	O[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CC=C)CCN2CC4CCC4	9419	1
1755429	predicted	4.58679006660085	3.30982610934623	inhibitor	molregno	1755429	O[C@H]1C2Cc3ccc(O)cc3C1(CC=C)CCN2CC4CCC4	9419	1
1872074	predicted	4.89	3.30933876499452	inhibitor	molregno	1872074	CCOc1ccccc1CCC(=O)Nc2c(C)nn(C)c2C	10497	1
1877011	predicted	4.3045	3.30930253008849	inhibitor	molregno	1877011	COc1cccc(c1)N2CCN(CCC(=O)NC3CCCCC3)CC2	10635	1
258757	predicted	4.7887337453751	3.30927650258219	inhibitor	molregno	258757	Nc1n[nH]c(n1)N2CCN(Cc3ccc(F)cc3Cl)CC2	554	1
1304214	predicted	4.38051022600963	3.30874968753978	inhibitor	molregno	1304214	Clc1ccc(Nc2nc(Cl)c3nc[nH]c3n2)cc1Cl	5665	1
1866303	predicted	4.69975	3.30860372935098	inhibitor	molregno	1866303	O=C(C1CCCC1)N2CCCC(C2)c3cccc(n3)n4ccnc4	10163	1
1904629	predicted	4.72475	3.30774976108686	inhibitor	molregno	1904629	C(N1CCOC(Cn2cccn2)C1)c3csc(n3)C4CCCCC4	10594	1
1249495	predicted	4.76136069880133	3.30737234520997	inhibitor	molregno	1249495	N\N=C/C1=CC(=O)Oc2cc(OCc3ccccc3)ccc12	634	1
83970	predicted	4.59918937264017	3.30678271929047	inhibitor	molregno	83970	COc1cccc(c1OC)c2nc(N)nc(O)c2Cl	880	1
1872924	predicted	4.344	3.30513991750545	inhibitor	molregno	1872924	Cn1ccnc1CN2CCN(CC2)c3ncnc4ccsc34	159	1
1313484	predicted	4.84858333333333	3.30452293916497	inhibitor	molregno	1313484	Nc1cccc(Oc2ccc(Oc3cccc(N)c3)cc2)c1	3105	1
89074	predicted	4.47068540705996	3.30442552562447	inhibitor	drug	PALMITOYALCYANAMIDE	CCCCCCCCCCCCCCCC(=O)NC#N	886	1
622092	predicted	4.4507134019313	3.3043002971398	inhibitor	molregno	622092	CC(=N)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1SC2CCCCC2	530	1
1920679	predicted	4.29253491229497	3.30391247604045	inhibitor	molregno	1920679	CN(Cc1cccnc1)C2CC3(CCN(CC3)c4ccccn4)C2.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10371	1
1919620	predicted	4.29253491229497	3.30391247604045	inhibitor	molregno	1919620	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.C(C1CC1)N2CCC(CC2)c3nc4ccc(cn4n3)N5CCCC5	10386	1
1573185	predicted	4.52443599038562	3.30384809891732	inhibitor	molregno	1573185	Oc1ccc(cc1)C(=O)C2=Cc3cc(O)ccc3OC2=O	9295	1
1890687	predicted	4.4103187310538	3.30339807483286	inhibitor	molregno	1890687	CC1CN(CCN1c2ccc(C)nn2)c3ccccc3C	9825	1
1533362	predicted	4.76653568406112	3.30337933543309	inhibitor	molregno	1533362	OCC1OC(C(O)C1O)n2cnc3c(SCc4ccccc4)nc(NO)nc23	67	1
1754930	predicted	4.59642409670483	3.30266629993606	inhibitor	molregno	1754930	CCCSc1cc(cc(NC=O)c1C(=O)c2ccccc2)C(=O)O	9784	1
1871679	predicted	4.37785602492206	3.30208398395475	inhibitor	molregno	1871679	Cc1onc(C)c1CNC(=O)Nc2ccc(cc2)N3CCSCC3	10427	1
1853689	predicted	4.33425	3.30203314947375	inhibitor	molregno	1853689	CCCN(CCC)CCNC1=C(C(=O)C1=O)c2ccccc2	10417	1
1738244	predicted	4.65053867192686	3.30147723262022	inhibitor	molregno	1738244	CC(C)(C)N1C(=O)N(c2ccc3OCOc3c2)c4ncccc14	9651	1
1910537	predicted	4.669974243555	3.30020822963124	inhibitor	molregno	1910537	CCc1nnc2CN(Cc3ccc(cc3)C(=O)N4CCCC4)CCn12	10290	1
235986	predicted	4.38934756791534	3.2998711317333	inhibitor	molregno	235986	Cc1ccc(s1)C(=O)CCl	1557	1
134382	predicted	5.93925	3.29955440702865	inhibitor	molregno	134382	Nc1ccc(cc1)c2ccc(F)cc2	505	1
1891296	predicted	4.29136428478072	3.29898571393442	inhibitor	molregno	1891296	CCC(NC(=O)c1cc(NC(=O)C)ccc1Cl)c2cc(C)ccn2	10331	1
58174	predicted	4.326	3.29876158664163	inhibitor	molregno	58174	Cc1nc(C)n(CCO)c1[N+](=O)[O-]	456	1
1889020	predicted	5.02075	3.297998437994	inhibitor	molregno	1889020	CC(NC(=O)c1cc2CN(C)CCCn2n1)c3cn4ccsc4n3	10439	1
75140	predicted	5.39875	3.29721068775957	inhibitor	molregno	75140	CCCc1ccc(OC)c2cc(oc12)c3ccc([nH]3)c4oc(cc4)C(=O)O	1487	1
246497	predicted	4.83690466629352	3.29702704890994	inhibitor	molregno	246497	CC(C)NCC(O)COc1ccc(OCCn2ncc3ccccc23)cc1	922	1
551192	predicted	4.59159217357347	3.29677895946467	inhibitor	molregno	551192	Cl.Cl.CC1(C)N=C(N)N=C(N)N1c2ccc(Sc3ccc(cc3)N4C(=NC(=NC4(C)C)N)N)cc2	711	1
1893853	predicted	4.33425	3.29542682200725	inhibitor	molregno	1893853	CCc1nccn1CCC(=O)N2CCOC(C2)c3ccc(F)cc3	10099	1
581777	predicted	4.63125	3.29492326755851	inhibitor	molregno	581777	Nc1ccccc1Oc2ccccc2	4047	1
1307080	predicted	4.39560507526932	3.29429935614692	inhibitor	molregno	1307080	N(Nc1ccccc1)N=Nc2ccc(cc2)c3nc4ccccc4[nH]3	1902	1
1751682	predicted	4.364	3.29376169812107	inhibitor	molregno	1751682	NC1=NC(=O)NC(=C1)Nc2ccccc2	9781	1
1244741	predicted	5.43775	3.29265519821077	inhibitor	molregno	1244741	Nc1nonc1C(=O)OCC(=O)c2ccc(Cl)cc2	7798	1
1750987	predicted	4.44285389706051	3.29176146717513	inhibitor	molregno	1750987	Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2nnc(c(N)n2)c3ccc4OCOc4c3	9797	1
1367989	predicted	4.4645	3.29068836807759	inhibitor	molregno	1367989	Nc1ncnc2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc12	533	1
1367985	predicted	4.4645	3.29068836807759	inhibitor	molregno	1367985	Nc1ncnc2c(N[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ncnc12	533	1
1368226	predicted	4.4645	3.29068836807759	inhibitor	molregno	1368226	Nc1ncnc2c(N[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ncnc12	533	1
1308440	predicted	4.37185602492206	3.28956341997432	inhibitor	molregno	1308440	CN(C)CCCNc1cnc2cc3ccccc3cc2n1.OS(=O)(=O)c4ccccc4	8082	1
280169	predicted	4.37405812402204	3.28837193917719	inhibitor	molregno	280169	Nc1nc(Sc2cccc(c2)C(=O)O)nc3c1cnn3c4cc(Cl)cc(Cl)c4	1824	1
556641	predicted	4.48175	3.28783314773025	inhibitor	molregno	556641	CNc1cc(Cl)cc2NC(=O)C(=C(O)c12)c3cccc(OC)c3	3853	1
1754920	predicted	4.98984207717189	3.28541419361714	inhibitor	molregno	1754920	CCCCOc1cc(cc(NC=O)c1C(=O)c2ccccc2)C(=O)O	9784	1
1961573	predicted	4.48025	3.28477286665793	inhibitor	molregno	1961573	Clc1ccc(cc1)S(=O)(=O)NCCCN2CCCCc3ccccc23	10810	1
1308085	predicted	4.35339690396561	3.28463086079468	inhibitor	molregno	1308085	OCC1CCCCCCCCCCC12SCCCS2	8427	1
2073422	predicted	4.29915156249485	3.28424748437599	inhibitor	molregno	2073422	COc1ccc(OC)c(c1)c2csc(n2)N3N=C(C)\C(=N/Nc4ccc(cc4)S(=O)(=O)O)\C3=O	11449	1
1725931	predicted	4.59969490748616	3.28419299691383	inhibitor	molregno	1725931	[O-][N+](=O)C1C(N[C@]2(C1c3cccc(c3)[N+](=O)[O-])C(=O)Nc4ccccc24)c5ccccc5	9572	1
2084179	predicted	4.2922337453751	3.28406221095783	inhibitor	molregno	2084179	CN1CCN(CC1)c2ccc(cc2NC(=O)c3nn(C)c4ccccc34)[N+](=O)[O-]	11549	1
1888126	predicted	4.36019756908352	3.28395749504613	inhibitor	molregno	1888126	NS(=O)(=O)NCc1cc(n[nH]1)c2ccc(cc2)C(F)(F)F	10438	1
1147144	predicted	4.38375	3.2833613030217	inhibitor	molregno	1147144	CC(NO)c1c[nH]c2ccc(F)cc12	7494	1
134473	predicted	4.33425	3.28270204620574	inhibitor	molregno	134473	Nc1cc(CN2CCCCC2)cc(OCCCNc3nc4ccccc4s3)c1	1812	1
1279561	predicted	4.42080489214714	3.28242918062249	inhibitor	molregno	1279561	CCCCCC(O)CC(=O)CCc1ccc2OCOc2c1	8041	1
1356703	predicted	4.35441550105427	3.28232735505502	inhibitor	molregno	1356703	COc1cc(ccc1O)C2CC(=NN2C(=O)Nc3cccc(O)c3)c4oc5ccccc5c4	4982	1
1480396	predicted	4.3279684310922	3.28165420293197	inhibitor	molregno	1480396	COc1ccc(NC(=O)C2=C(C)NC(=S)NC2c3cccc(Cl)c3)cc1	6505	1
1421733	predicted	4.33425	3.28144612180775	inhibitor	molregno	1421733	CCCC1CCCCN1c2cc(cc(c2)c3ccc(cc3)C(F)(F)F)C(CC(C)C)C(=O)O	8741	1
376856	predicted	4.29959092213012	3.28113258136254	inhibitor	molregno	376856	Cc1cccc(NS(=O)(=O)c2ccc(N)cc2)c1	141	1
432201	predicted	5.001375	3.28071668180107	inhibitor	molregno	432201	Cn1nc(cc1c2cccc(Cl)c2)c3ccccc3	3260	1
1513578	predicted	5.3325	3.27997319187728	inhibitor	molregno	1513578	Cc1cccc2c(c3ccccc3)c([nH]c12)C(=O)O	5270	1
1889617	predicted	4.29853766529907	3.27985389506696	inhibitor	molregno	1889617	CC(=CCCC1(C)CCC(=O)N(CCNC2=NC(=CC(=O)N2)C)C1)C	7988	1
1874592	predicted	4.4045	3.2790006694128	inhibitor	molregno	1874592	Fc1ccccc1N2CCN(CC(=O)Nc3ccc(Cl)cn3)CC2	2405	1
1056369	predicted	4.46690739610867	3.27841039669191	inhibitor	molregno	1056369	[I-].C[n+]1cc(Nc2ccccc2)cc3ccccc13	7115	1
427589	predicted	4.64059270725055	3.27799016248002	inhibitor	molregno	427589	OP(=O)(O)C(F)(F)c1cc2ccccc2cc1Br	706	1
1899083	predicted	4.60316026640342	3.27798969530028	inhibitor	molregno	1899083	COc1ccc(C(N2CCC(Cn3cccn3)CC2)C(=O)O)c(OC)n1	10333	1
651733	predicted	4.40389670087346	3.27649609954973	inhibitor	molregno	651733	CN1C=CCC(=C1)C(=O)NCCc2ccc([125I])cc2	2277	1
1075246	predicted	4.34525580367635	3.27607932244536	inhibitor	molregno	1075246	CCCCCCCCc1ccc(OCC(Cn2ccc3cc(ccc23)C(=O)O)NC(=O)Oc4ccc(OC)cc4)cc1	7184	1
1890923	predicted	4.34568937264017	3.27594946612596	inhibitor	molregno	1890923	Cc1ccc(cn1)C(=O)NCC2CCN(Cc3ccccc3C#N)C2	10253	1
1863983	predicted	4.33425	3.27594946612596	inhibitor	molregno	1863983	COc1ccc2CCC3(CCN(Cc4cccnc4)C3)NC(=O)c2c1	10352	1
74524	predicted	5.492	3.27557294615669	inhibitor	molregno	74524	OC(=O)c1ccc(c(F)c1)c2ccc([nH]2)c3oc4c(Cl)ccc(Cl)c4c3	136	1
1961102	predicted	4.33425	3.27528460120864	inhibitor	molregno	1961102	Cc1ccc([N+]#[C-])c(c1)c2ccc(cc2)C(F)(F)F	10815	1
1879879	predicted	4.60606848099233	3.27489644234433	inhibitor	molregno	1879879	CC1CN(Cc2ccccc2)CCN1C(=O)NCc3scnc3C	10502	1
1879872	predicted	4.60606848099233	3.27489644234433	inhibitor	molregno	1879872	C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)NCc3scnc3C	10502	1
1869717	predicted	4.33112046685625	3.27427889819167	inhibitor	molregno	1869717	Cc1nc(C)n(CC2CCCN2c3ncnc4sccc34)n1	10125	1
1889731	predicted	4.33425	3.27400038235253	inhibitor	molregno	1889731	OC[C@H]1CN(Cc2c(Cl)cncc2Cl)C[C@H]1CN3CCCC3	10641	1
112012	predicted	4.8233990696051	3.27353587022025	inhibitor	molregno	112012	CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COP(=O)(c2ccccc2)c3ccccc3	755	1
1874898	predicted	4.38442497828853	3.273000778202	inhibitor	molregno	1874898	CCS(=O)(=O)N1CCCC(C1)c2nc3ccccc3n2C(C)C	10319	1
1799654	predicted	5.9715	3.27181446742627	inhibitor	molregno	1799654	Oc1cc(c2ccccc2c1NS(=O)(=O)c3cccc(c3)[N+](=O)[O-])S(=O)(=O)O	921	1
1894704	predicted	4.39525	3.27180087349168	inhibitor	molregno	1894704	OCCCN1CC2(CCCN(C2)c3ncnc4[nH]cnc34)CCC1=O	10256	1
486820	predicted	4.63	3.2714503203759	inhibitor	molregno	486820	CN(Cc1ccccc1)C(=O)c2ccc(s2)C(O)C(F)(F)F	3491	1
2077505	predicted	4.34575033481416	3.2695802589682	inhibitor	molregno	2077505	Cc1cc(C)n2C(=O)C(=Cc12)c3cccc(Br)c3	11490	1
517524	predicted	4.28845568114455	3.2690483805714	inhibitor	molregno	517524	CNc1ccc(cc1)C2=CC(=O)c3cc(OCCOCCOCCF)ccc3O2	3765	1
1963872	predicted	4.804	3.26899326593726	inhibitor	molregno	1963872	COC(=O)C(=C)C(O)c1c(F)c(F)c(F)c(F)c1F	10832	1
1232008	predicted	4.29835071969117	3.26876418064367	inhibitor	molregno	1232008	COc1ccc(CC(=O)N2CCN(CC2)c3ccccc3)cc1	5830	1
1879162	predicted	4.35166291144502	3.26809623774033	inhibitor	molregno	1879162	CC(NS(=O)(=O)CCc1ccccn1)c2ccccc2Br	10398	1
141475	predicted	4.57017040922797	3.26730504035654	inhibitor	molregno	141475	CC\C=C/CCCCCCCCCCCCCC(=O)N	762	1
142105	predicted	4.57017040922797	3.26730504035654	inhibitor	molregno	142105	CCCC\C=C/CCCCCCCCCCCC(=O)N	762	1
142170	predicted	4.57017040922797	3.26730504035654	inhibitor	molregno	142170	CCCCC\C=C/CCCCCCCCCCC(=O)N	762	1
142171	predicted	4.57017040922797	3.26730504035654	inhibitor	molregno	142171	CCCCCCCC\C=C\CCCCCCCC(=O)N	762	1
142172	predicted	4.57017040922797	3.26730504035654	inhibitor	molregno	142172	CCCCCCCCCC\C=C/CCCCCC(=O)N	762	1
142222	predicted	4.57017040922797	3.26730504035654	inhibitor	molregno	142222	CCCCCCCCCCC\C=C/CCCCC(=O)N	762	1
198967	predicted	7.00275	3.26722012970792	inhibitor	molregno	198967	Cc1ccc(cc1)[S+]([O-])[S+]([O-])c2ccc(C)cc2	1298	1
1835341	predicted	4.40184222829649	3.26618144098284	inhibitor	molregno	1835341	CCCCCCCCCCCC(=O)OCc1ccncc1	10035	1
1496088	predicted	4.33425	3.26604805747709	inhibitor	molregno	1496088	CCCCC(C)(C)CC(C)CSCC(=O)C(F)(F)F	9016	1
1818421	predicted	4.56216688987611	3.26599277676263	inhibitor	molregno	1818421	COc1ccc(\C=C\c2cccc(OC)c2O)cc1	9842	1
1286582	predicted	4.36792464347437	3.26583397916433	inhibitor	molregno	1286582	CCCCI(O)OS(=O)(=O)c1ccc(C)cc1	8429	1
1421745	predicted	4.35725066962833	3.26501101414459	inhibitor	molregno	1421745	CC(C)CCN(Cc1ccc(cc1)C(F)(F)F)Cc2cc(cc(c2)c3ccc(cc3)C(F)(F)F)C(CC(C)C)C(=O)O	8745	1
446103	predicted	4.40193540705996	3.26395962708125	inhibitor	drug	LYCERNUIC ACID D	CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(C)C(=O)O)C[C@]3(O)[C@@H](O)C[C@@H]12	3329	1
1853250	predicted	4.40166201221873	3.2617455472764	inhibitor	molregno	1853250	CC(C)CN1CCOC[C@@H](C1)Oc2ccc(cc2)S(=O)(=O)C	10340	1
1752066	predicted	4.36388903998606	3.26125885628369	inhibitor	molregno	1752066	Cl.CCN(CC)CCCC(C)Nc1c2ccccc2nc3c1c(C)nn3C	9764	1
1862852	predicted	4.38930927771128	3.26058896426723	inhibitor	molregno	1862852	CN(CCc1ccncc1)Cc2c([nH]c3ncccc23)C4CCCC4	10117	1
325845	predicted	5.28215739610867	3.26057346864433	inhibitor	molregno	325845	Nc1ccc(C(=O)c2ccccc2F)c(N)n1	2520	1
628978	predicted	4.7376787770275	3.25902603883404	inhibitor	molregno	628978	CCCCC1=C(Br)c2ccc(Cl)cc2P(=O)(OCC)O1	4350	1
21265	predicted	4.30216808333535	3.25864438903384	inhibitor	molregno	21265	CC1(C)OC(=CC1=O)\C=C\c2ccccc2	1988	1
1491022	predicted	5.16659797677964	3.25642520028573	inhibitor	molregno	1491022	CC1C\C(=N/NC(=O)Nc2ccccc2)\Nc3cc(ccc3N1)[N+](=O)[O-]	8985	1
1903349	predicted	4.9902	3.25627213639384	inhibitor	molregno	1903349	CN(C1CC2(CCN(C2)C(=O)c3cccs3)C1)c4ccncn4	10416	1
1734514	predicted	4.37922718523608	3.25603502598693	inhibitor	molregno	1734514	CC(=O)c1cc(C)c(O)c(CC2=C(O)C=C(OC2=O)c3ccc(O)c(O)c3)c1O	9636	1
1909613	predicted	5.0305	3.25547285579075	inhibitor	molregno	1909613	COc1ccc(cc1)C2CCCN2C(=O)Nc3ccc(OC)nc3	10702	1
283386	predicted	4.38479976921507	3.25546194065825	inhibitor	molregno	283386	CC(N\N=C(/S)\N1CCC(CC1)c2ccccc2)c3nccc4ccccc34	2231	1
1920099	predicted	4.29000066962833	3.25428195063815	inhibitor	molregno	1920099	Cc1ccc(nn1)N2CCO[C@H]3CN(Cc4cccs4)C[C@@H]23.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10178	1
2042322	predicted	4.52725	3.25317252032594	inhibitor	molregno	2042322	COc1ccc2cc([nH]c2c1)C(=O)N(C)Cc3ccccc3N4CCCC4	11314	1
1866122	predicted	4.34568937264017	3.25254511027371	inhibitor	molregno	1866122	CN1CCCC(C1)c2cccc(CCC(=O)Nc3c(C)n[nH]c3C)n2	10122	1
1533088	predicted	4.65240224795747	3.25018228371234	inhibitor	molregno	1533088	CCc1ccc(cc1)C(O)c2nc(c[nH]2)c3cccc(OC)c3	7864	1
390105	predicted	4.65601735072492	3.24746474184588	inhibitor	molregno	390105	CC1=C(\C=C\c2cc(nc(N)n2)N3CCCCC3)C(C)(C)CCC1	2953	1
1869797	predicted	4.497	3.24724690841533	inhibitor	molregno	1869797	Cc1nnc2CN(Cc3oc4ccccc4n3)CCn12	6472	1
1879059	predicted	4.34568937264017	3.24661668332915	inhibitor	molregno	1879059	CCc1nnc2ccc(NCC3(CCOCC3)N4CCCCC4)nn12	10397	1
1360261	predicted	4.31768579742669	3.24584041090087	inhibitor	molregno	1360261	O[C@H]1CC[C@@H](OC1)S\C(=N/OS(=O)(=O)O)\Cc2c[nH]c3ccccc23	8624	1
11376	predicted	4.2895	3.24567710333314	inhibitor	molregno	11376	CC(C)N(CCC(CCn1cccc1)(C(=O)N)c2ccccc2)C(C)C	2185	1
1750761	predicted	4.30716808333535	3.24554101906468	inhibitor	molregno	1750761	CCCCSc1ccc(nc1)C(=O)O	9778	1
1865270	predicted	4.33425	3.24345571688668	inhibitor	molregno	1865270	CCN(Cc1ccncc1)CC2(O)CCN(C2)C(=O)c3ccccc3C	10531	1
1865087	predicted	4.33425	3.24345571688668	inhibitor	molregno	1865087	CCN(Cc1ccncc1)CC2(O)CCN(C2)C(=O)c3cccc(C)c3	10531	1
1872736	predicted	4.3089	3.24296010886382	inhibitor	molregno	1872736	CC(C)CCC(=O)NCc1ccc(cc1)N2CCCCC2	10569	1
1308942	predicted	4.46914805086087	3.24203649894884	inhibitor	molregno	1308942	CC1CN=C(Nc2ccc(cc2)S(=O)(=O)N)S1	8354	1
1873855	predicted	4.4514837453751	3.2414652256888	inhibitor	molregno	1873855	FC(F)(F)c1cccc(n1)N2CCCC(C2)C(=O)NC3CC3	6828	1
1893017	predicted	4.46564346471106	3.24091784359601	inhibitor	molregno	1893017	CCc1cc(N[C@@H]2C[C@H]3CC[C@@H]2C3)n4nccc4n1	10590	1
2077506	predicted	4.34575033481416	3.24071814914398	inhibitor	molregno	2077506	Cc1cc(C)n2C(=O)C(=Cc12)c3ccc(Br)cc3	11490	1
1890511	predicted	4.33425	3.24034344818033	inhibitor	molregno	1890511	O=S(=O)(NCc1ccccc1)N2CCCN(CC2)c3ccncc3	10182	1
1427576	predicted	4.37016353723104	3.24027862851541	inhibitor	molregno	1427576	CC(C)C[C@@H](N(CCCCCCn1ccnc1)S(=O)(=O)c2ccc(Cl)cc2)C(=O)N	8786	1
1293171	predicted	4.496	3.23986908459745	inhibitor	molregno	1293171	Nc1ccc2c(O)cc(O)nc2n1	8291	1
1304948	predicted	4.55109101796465	3.23809914396343	inhibitor	molregno	1304948	Cc1ccc(C)c(NC(=O)C(=O)C2C(=NN(C2=O)c3ccccc3)N)c1	8155	1
1303487	predicted	4.66684101796465	3.23809914396343	inhibitor	molregno	1303487	Cc1ccc(NC(=O)C(=O)C2C(=NN(C2=O)c3ccccc3)N)cc1C	8155	1
1895577	predicted	4.29255467968862	3.23734912859138	inhibitor	molregno	1895577	CCCSc1ccccc1NC(=O)N2CCN(CC2)C(=O)c3ccc[nH]3	10409	1
1301527	predicted	4.34896968632009	3.23470304361217	inhibitor	molregno	1301527	Cc1ccc(cc1)N2C=C(\C(=N\O)\N)c3ccccc3C2=O	8423	1
1301527	predicted	4.34896968632009	3.23470304361217	inhibitor	molregno	1301527	Cc1ccc(cc1)N2C=C(\C(=N\O)\N)c3ccccc3C2=O	8423	1
1301527	predicted	4.34896968632009	3.23470304361217	inhibitor	molregno	1301527	Cc1ccc(cc1)N2C=C(\C(=N\O)\N)c3ccccc3C2=O	8423	1
1878962	predicted	4.55806616237	3.23460715908192	inhibitor	molregno	1878962	CC(C)NC(=O)CN(C)C1CCN(CC1)c2cnc3ccccc3n2	10362	1
548087	predicted	4.42197488115812	3.23344952795033	inhibitor	molregno	548087	Cl.COc1cc2ccc(cc2cc1OC)C(=O)CCN3CCOCC3	1728	1
433267	predicted	4.28471686954386	3.2330799588952	inhibitor	drug	TIZOXANIDE GLUCURONIDE	C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)Oc1c(C)cccc1C(=O)Nc2ncc(s2)[N+](=O)[O-]	3249	1
1319695	predicted	4.483935884818	3.2326872611997	inhibitor	molregno	1319695	Cc1cccc(c1NC(=O)CCc2nnc(S)[nH]2)C(C)(C)C	8214	1
2058827	predicted	4.3375	3.23266558859386	inhibitor	molregno	2058827	CC(NCc1cc2ccccc2[nH]1)c3ccc(cc3)c4ccccc4	7543	1
1563423	predicted	4.3292329415718	3.23214372940458	inhibitor	molregno	1563423	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C(=O)O)[C@@H]2C1)C(=O)O	326	1
208269	predicted	4.53109797677964	3.23096652074241	inhibitor	molregno	208269	Cc1ccc(SCCO)cc1	1241	1
253291	predicted	4.611	3.22994720779798	inhibitor	molregno	253291	CC(C)(C)c1ccc(O)c(c1)C(=O)Nc2nn[nH]n2	1668	1
2093916	predicted	4.33841808333535	3.22944844004887	inhibitor	molregno	2093916	CN1C(=O)C(=Cc2cnc(NCCN3CCOCC3)cc12)NC(=O)\C=C\c4ccccc4	11654	1
1317409	predicted	4.5747040017017	3.22909508700354	inhibitor	molregno	1317409	CCP1(=S)OC(C)CCN1C(C)C	8451	1
185828	predicted	4.36926808707967	3.22842782098051	inhibitor	molregno	185828	Oc1c(cc2OC(=CC(=O)c2c1[N+](=O)[O-])c3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-]	1072	1
1896999	predicted	4.33425	3.22818323371187	inhibitor	molregno	1896999	CCCc1oc(CN2CCC3(CC2)CCC(=O)N(CCO)C3)cc1	10625	1
129217	predicted	4.32393937264017	3.22779788746368	inhibitor	molregno	129217	Cc1ccc(cc1)C2=CCC(C)(C)c3ccc(cc23)C(=O)Nc4cc(F)c(C(=O)O)c(F)c4	1310	1
2076330	predicted	4.46512624842678	3.22755618876031	inhibitor	molregno	2076330	COc1ccc2C(=O)C=C(Oc2c1)c3sccc3C	11466	1
648163	predicted	4.4995	3.225827000243	inhibitor	molregno	648163	CNC(=O)c1ccc(OC)c(O)c1c2c(O)c(OC)ccc2C(=O)NC	4439	1
678285	predicted	4.4020899418966	3.22511745397797	inhibitor	molregno	678285	Cl.CC(=O)c1ccc(cc1)N=C2c3ccccc3Nc4cc(N)ccc24	1594	1
1966243	predicted	4.78072718523608	3.22450558806301	inhibitor	molregno	1966243	Nc1ccc2oc(cc2c1)c3ccc(CO)cc3	2387	1
1905932	predicted	4.47068540705996	3.22448008033566	inhibitor	molregno	1905932	CN1CCN(CC1)c2cc(CNC(=O)c3scnc3C)ccn2	10231	1
1865025	predicted	4.4547	3.22398946077141	inhibitor	molregno	1865025	Cc1cc(N)nc(n1)C2(C)CCCN2C(=O)Cc3ccc(F)cc3	10529	1
1870358	predicted	4.84695	3.22393318523588	inhibitor	molregno	1870358	FC(F)(F)c1csc(n1)N2CCN(Cc3ccccn3)CC2	10206	1
1732409	predicted	4.42360684426895	3.22314765767806	inhibitor	molregno	1732409	Cc1cc(C)cc(Cn2cc(C(=O)\C=C(/O)\C(=O)O)c3cc(F)ccc23)c1	9037	1
294958	predicted	4.50001107776939	3.2216446567155	inhibitor	molregno	294958	Cc1nn(C)c2NCCN=C(c3cccc(c3)N=[N+]=[N-])c12	700	1
74547	predicted	4.83125	3.22105900600689	inhibitor	molregno	74547	Cc1cc(C)c2oc(cc2c1C)c3ccc([nH]3)c4cc(C)c(cc4C)C(=O)O	136	1
74737	predicted	4.95609941235771	3.22105900600689	inhibitor	molregno	74737	Cc1ccc(C)c2cc(oc12)c3ccc([nH]3)c4cc(C)c(cc4C)C(=O)O	136	1
521519	predicted	4.5695138584518	3.22091310348146	inhibitor	molregno	521519	Oc1nnc(Sc2ncc(s2)[N+](=O)[O-])n1c3ccc(F)cc3	3570	1
104949	predicted	4.48493369300393	3.21959918161125	inhibitor	molregno	104949	Nc1c(O)[nH]nc1C2CCCCC2	589	1
1911849	predicted	4.33623500216801	3.21939610999974	inhibitor	molregno	1911849	CCC(O)CN1CCN(CC1)C(=O)c2cccn2Cc3cccs3	10726	1
521678	predicted	4.5695138584518	3.21906082573227	inhibitor	molregno	521678	Oc1nnc(Sc2ncc(s2)[N+](=O)[O-])n1c3cccc(F)c3	3570	1
2092367	predicted	5.13775	3.21870905947779	inhibitor	molregno	2092367	Fc1ccccc1c2oc(cc2)C(=O)n3cccn3	11667	1
1673353	predicted	4.34295638372774	3.21787035777262	inhibitor	molregno	1673353	Clc1cccc(NC(=O)N2CCN(CC2)c3ccccc3)c1	555	1
465286	predicted	4.41796684650197	3.21733233742007	inhibitor	molregno	465286	C[N+]1([O-])CCc2cc3OCOc3c4c5ccccc5[C@H](O)[C@@H]1c24	1221	1
1906988	predicted	4.778	3.21732443885618	inhibitor	molregno	1906988	C(C1CN(CCO1)c2cnc3ccccc3n2)n4cncn4	10685	1
2074709	predicted	5.12300033481416	3.21685647386637	inhibitor	molregno	2074709	FC(F)(F)c1ccc(\C=C\2/OC(=O)C(=C2Cl)Cl)cc1	11474	1
1297034	predicted	4.33425	3.21598685523807	inhibitor	molregno	1297034	OC1CCCCCCCCCCC1SCCCCl	8286	1
406277	predicted	4.57342464347437	3.21598403887245	inhibitor	molregno	406277	Cn1ccnc1Sc2cc(C(=O)Nc3ccccc3N)c(N)cc2F	3030	1
1861838	predicted	4.56306616237	3.21597596724369	inhibitor	molregno	1861838	Cc1nn(C)c2c(nc(nc12)C3CC3)N4CCSCC4	10561	1
782865	predicted	4.32704423416841	3.21582730084247	inhibitor	molregno	782865	NC(=O)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(C(=O)Nc3ccc(F)cc3)c4ccccc4	4877	1
1892907	predicted	4.33425	3.21518607253028	inhibitor	molregno	1892907	CC(C)c1onc(c1)C(=O)N[C@H]2CN(C[C@@H]2C3CC3)C4CCOCC4	10547	1
1420218	predicted	4.46500010335922	3.21404431393278	inhibitor	molregno	1420218	CC(C)(C)c1ccc(cc1)c2cc(CC(=O)O)ccc2C(N3CCC(CC3)C(F)(F)F)c4ccc(F)cc4	7982	1
1166478	predicted	4.318	3.21352795944358	inhibitor	molregno	1166478	COc1cc(CNc2cc3c(cn2)[nH]c4ccccc34)cc(OC)c1	7558	1
1166475	predicted	4.318	3.21352795944358	inhibitor	molregno	1166475	COc1ccc(OC)c(CNc2cc3c(cn2)[nH]c4ccccc34)c1	3963	1
1166474	predicted	4.318	3.21352795944358	inhibitor	molregno	1166474	COc1ccc(CNc2cc3c(cn2)[nH]c4ccccc34)c(OC)c1	3963	1
1166476	predicted	4.318	3.21352795944358	inhibitor	molregno	1166476	COc1cccc(OC)c1CNc2cc3c(cn2)[nH]c4ccccc34	3963	1
1165657	predicted	4.72837995277533	3.21325525186888	inhibitor	molregno	1165657	Nn1c(S)nnc1c2oc(cc2)[N+](=O)[O-]	3308	1
1481439	predicted	4.40650544781898	3.21298506560954	inhibitor	molregno	1481439	CC(=O)Nc1ccc2c(Cl)cc(nc2n1)N3CCCCC3	8933	1
1909963	predicted	4.36975	3.21213237072788	inhibitor	molregno	1909963	Cc1cccc(c1)c2nc(C)nn2CC(=O)NC3CCCC3	10704	1
286560	predicted	4.51971185119518	3.2101636316478	inhibitor	molregno	286560	CCCN1C=[N+](CCC)[C@H]([C@H]1c2ccc(O)cc2Cl)c3ccc(O)cc3Cl	2203	1
694403	predicted	4.47226963628617	3.21013134773149	inhibitor	molregno	694403	SC1=Nc2ccccc2C(=O)N1	8467	1
1251532	predicted	4.98954143198202	3.2100386797637	inhibitor	molregno	1251532	C[C@H](Cc1ccccc1)N(CC[18F])CC#C	7935	1
786704	predicted	4.74049593634378	3.20974390721031	inhibitor	molregno	786704	Fc1ccccc1C(=O)N\C(=C\c2ccc(Br)cc2)\C(=O)N3CCCC3	5372	1
1906093	predicted	4.386	3.20915187258737	inhibitor	molregno	1906093	Cn1cc(Cl)cc1C(=O)N2CCN(Cc3cccs3)CC2	10600	1
1844729	predicted	4.39548008707425	3.20902753284049	inhibitor	molregno	1844729	CN(C)c1ccc(\C=N\N2CCN(CC2)c3ccccc3)cc1	4783	1
1868888	predicted	4.95082574905607	3.20883941378603	inhibitor	molregno	1868888	CC(CC#N)N(C)C(=O)c1cccc(COc2ccc(C)nc2)c1	10565	1
1833789	predicted	4.33425	3.20795479739075	inhibitor	molregno	1833789	CN(CCC=C1c2ccccc2CCc3ccccc13)C4CCCC=C4C(=O)O	10026	1
1487469	predicted	4.4783139396744	3.2079532229329	inhibitor	molregno	1487469	CCCN1Cc2cc(Cl)ccc2OP1(=S)OCC	8957	1
84160	predicted	4.30490146656697	3.20685685259054	inhibitor	molregno	84160	Nc1nc(O)c(I)c(n1)c2cc(Cl)ccc2Cl	809	1
1896267	predicted	4.38715739610867	3.20638702395684	inhibitor	molregno	1896267	O=C1N(CC2CCCO2)N=C(CC3CCNCC3)N1c4ccccc4	10480	1
269242	predicted	4.443	3.20635119675596	inhibitor	molregno	269242	COC(=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CCSC)NC(=O)CC(C)C	5	1
1678123	predicted	4.3547329612694	3.20504335542024	inhibitor	molregno	1678123	CCCCNC1CC(C)(C)NC(C)(C)C1	1865	1
1905394	predicted	4.40808635701103	3.20484510788224	inhibitor	molregno	1905394	CC(N1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)c3oc(C)nn3	10148	1
216209	predicted	5.54825	3.20455310046371	inhibitor	molregno	216209	COc1ccc2c(c1)c3c(NCCCN4CCCC4)ncc(C)c3n2C	2155	1
1906387	predicted	4.33425	3.20377469198563	inhibitor	molregno	1906387	CN1CCN(CCNC(=O)c2ccc(nc2C)c3ccsc3)CC1	10708	1
1724217	predicted	4.49378841717767	3.20284885143493	inhibitor	molregno	1724217	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCCCN	9599	1
1877805	predicted	4.36	3.20166057037356	inhibitor	molregno	1877805	NC(c1ccc(F)cc1)c2cccs2	10212	1
575840	predicted	4.981	3.2004512281705	inhibitor	molregno	575840	Nc1nc(SCC#C)nc2c1ncn2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O	67	1
623560	predicted	5.0401157477435	3.2004512281705	inhibitor	molregno	623560	Oc1ccc(cc1N\N=C\N=Nc2cc(ccc2O)S(=O)(=O)O)S(=O)(=O)O	4309	1
83913	predicted	4.73229206514946	3.19918726022303	inhibitor	molregno	83913	Nc1nc(O)c(Br)c(n1)c2cc(F)cc(F)c2	809	1
83425	predicted	4.73229206514946	3.19918726022303	inhibitor	molregno	83425	Nc1nc(O)c(Br)c(n1)c2cccc(F)c2F	809	1
83892	predicted	4.73229206514946	3.19918726022303	inhibitor	molregno	83892	Nc1nc(O)c(Br)c(n1)c2cc(F)ccc2F	809	1
1912967	predicted	4.28275	3.19848139534805	inhibitor	molregno	1912967	CC(N1CCN(Cc2ccccc2F)CC1)c3onc(n3)C4CC4	10697	1
1909927	predicted	4.28275	3.19848139534805	inhibitor	molregno	1909927	CC(N1CCN(Cc2cccc(F)c2)CC1)c3onc(n3)C4CC4	10697	1
64318	predicted	4.34525	3.19793783768415	inhibitor	molregno	64318	Cn1c(c2ccccc2)c(C3=CCC(CC3)(C(=O)O)C(=O)O)c4ccccc14	151	1
1853997	predicted	4.73725	3.19782839260427	inhibitor	molregno	1853997	Brc1cnc(N2CCCCC2)c(c1)C(=O)NC[C@@H]3CCCO3	10486	1
1789839	predicted	4.665375	3.19780903331487	inhibitor	molregno	1789839	Oc1ccc(Cl)cc1\C=N\Nc2ccc(cc2)[N+](=O)[O-]	1061	1
1347738	predicted	4.74075	3.19722730564936	inhibitor	molregno	1347738	Cl.NNC1CCC2(CCCCC2)CC1	8558	1
1347738	predicted	4.74075	3.19722730564936	inhibitor	molregno	1347738	Cl.NNC1CCC2(CCCCC2)CC1	8558	1
1903624	predicted	4.40539805086087	3.19564690525851	inhibitor	molregno	1903624	CCc1csc(n1)C2CCCN(C2)C(=O)c3cc([nH]n3)C4CC4	10215	1
975522	predicted	4.6295	3.19549331110531	inhibitor	molregno	975522	CC[C@@]1([C@@H]2[C@H]([C@H]3CN(C)\C(=N/C4CCCCC4)\N13)C(=O)N(C)C2=O)C(=O)OC.OC(=O)C(F)(F)F	2096	1
1746830	predicted	4.72073857030452	3.19545655306692	inhibitor	molregno	1746830	CSc1ccc2c(c1)c(C(=O)N)c(c3ccccc3)n2C4=NNC(=S)NC4N	9742	1
1865176	predicted	4.8485	3.19526738221193	inhibitor	molregno	1865176	C(N1CCC(CC1)c2noc(n2)c3ccncc3)c4ccsc4	10563	1
631236	predicted	4.51425	3.19468148418971	inhibitor	molregno	631236	CC\C(=N/O)\C(=C\c1cncc2ccccc12)\C	4380	1
1880594	predicted	4.43251492005351	3.19460449707458	inhibitor	molregno	1880594	COCCN(Cc1ccccc1)Cc2onc(n2)c3ccsc3	10611	1
1878268	predicted	4.33160819704909	3.19237557643735	inhibitor	molregno	1878268	FC(F)(F)c1c[nH]c(n1)C2CCN(CC2)c3ncccc3C#N	10283	1
1868129	predicted	4.48170638372774	3.19236049327679	inhibitor	molregno	1868129	CN1CCCN(c2cc(Cl)ccc12)S(=O)(=O)c3cnn(C)c3	10461	1
1286933	predicted	4.43373500216801	3.18976982572375	inhibitor	molregno	1286933	FC(F)(F)C1(OI(N=[N+]=[N-])c2ccccc12)C(F)(F)F	8122	1
1890880	predicted	4.3523646631799	3.18950155241958	inhibitor	molregno	1890880	CC(C)c1cc(NCC2(Cn3cccn3)CC2)n4nccc4n1	7702	1
298466	predicted	4.35725066962833	3.1887293870168	inhibitor	molregno	298466	CCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)CC	2327	1
1170811	predicted	4.40253491229497	3.18841133902983	inhibitor	molregno	1170811	[I-].C[N+]1(C)C[C@@H]2CCCN3CCC[C@H]([C@H]1CCCC(=O)O)[C@H]23	7591	1
229459	predicted	4.72625	3.18840856861918	inhibitor	molregno	229459	COc1ccc(cc1OC)C2OC(=NN2C(=O)C)c3ccc(cc3)N(C)C	437	1
1614886	predicted	4.40912815077425	3.18637364392596	inhibitor	molregno	1614886	CC1=Nc2ccccc2C(=O)N1C(=S)NC(=O)Nc3nc4cc(Cl)ccc4s3	9466	1
1354327	predicted	4.36845468609862	3.18631831579778	inhibitor	molregno	1354327	Clc1cccc(Cl)c1CN2CCN(CC(=O)Nc3ccc4N5C(=O)NN=C5CCc4c3)CC2	3727	1
153047	predicted	4.33425	3.18529882387881	inhibitor	molregno	153047	Cc1ccc(cc1)S(=O)(=O)NCCC(=O)CCl	2091	1
1826267	predicted	4.48539683452673	3.18495663920976	inhibitor	molregno	1826267	CC(=O)O.Nc1nc(N)c2cc(CN(N=O)c3ccc(Cl)c4ccccc34)ccc2n1	2232	1
1893459	predicted	4.3722	3.18438405758477	inhibitor	molregno	1893459	CCC(CO)N(Cc1ccsc1)Cc2c(C)nn(C)c2Cl	10642	1
1907265	predicted	4.42905348220581	3.18437836601151	inhibitor	molregno	1907265	CC(C)c1oc(CN2CCN(CC(O)c3ccccc3)CC2)nn1	10717	1
1174681	predicted	4.9064960261429	3.1839683180877	inhibitor	molregno	1174681	O[C@H](CCc1ccc(O)cc1)C[C@@H](O)CCc2ccc(O)cc2	3328	1
1405928	predicted	4.33924715529632	3.18357864587207	inhibitor	molregno	1405928	COc1ccc(CC2=NN3C(C(C)N=C3C(CCc4ccccc4)C(C)O)C(=O)N2)cc1OC	8687	1
1524199	predicted	4.33680629059115	3.18341556160599	inhibitor	molregno	1524199	[I-].C[n+]1cccc(c1)C#CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)NC2=O	612	1
437465	predicted	4.8045	3.18295282218318	inhibitor	molregno	437465	CCN(C)C(=O)Oc1ccc2CCN(CC#C)Cc2c1	3186	1
481923	predicted	4.74494490028372	3.18202487142677	inhibitor	molregno	481923	OC[C@H]1O[C@@H](Oc2c3C=CC(=O)Oc3c(O)c4occc24)[C@H](O)[C@@H](O)[C@@H]1O	2631	1
1869520	predicted	4.95307732079826	3.18068383342847	inhibitor	molregno	1869520	CN(CC(=O)N(C)C(c1ccc(Cl)cc1)c2cccnc2)C3CC3	10664	1
1880351	predicted	5.0272	3.18052732433807	inhibitor	molregno	1880351	CCN(C(=O)CN1CCCC1c2onc(C)c2)c3ccccc3C	10580	1
454881	predicted	4.34601225267834	3.18035334814886	inhibitor	molregno	454881	Nc1cccc(Nc2nc(c[nH]2)c3cccnc3)c1	3667	1
106373	predicted	4.64457263599164	3.17958366499941	inhibitor	molregno	106373	ONc1nc(NO)c2cc(ccc2n1)S(=O)(=O)c3ccc4ccccc4c3	985	1
1411398	predicted	4.8635	3.17923844518253	inhibitor	molregno	1411398	Cc1ccc(cc1S(=O)(=O)N2CCCCC2)C(=O)Nc3ccncc3	6604	1
275186	predicted	6.4525	3.17801125755758	inhibitor	molregno	275186	CC1CC(C(=O)N1C)(c2ccccc2)c3ccccc3	868	1
1305414	predicted	4.30021879790794	3.17796358567399	inhibitor	molregno	1305414	OC(=O)CCC1N(Cc2ccccc2)CCc3c1[nH]c4ccccc34	8156	1
244489	predicted	4.70875	3.17795334813374	inhibitor	molregno	244489	CCCCCCCCN(CCN)S(=O)(=O)c1cccc2cnccc12	646	1
2025295	predicted	4.92875	3.17623699291489	inhibitor	molregno	2025295	OS(=O)(=O)c1ccc2NC(=O)\C(=N/Nc3c(F)c(F)c(F)c(F)c3F)\c2c1	935	1
1913230	predicted	5.0511146631799	3.17403248789182	inhibitor	molregno	1913230	C(NC1CCCN(C1)c2cccnn2)c3ccc(cc3)n4ccnc4	10582	1
2059138	predicted	4.5765	3.17387972690609	inhibitor	molregno	2059138	Cc1nc(sc1C(=O)O)c2cc3cc(Oc4ccccc4)ccc3[nH]2	11392	1
74965	predicted	4.83125	3.17257111819907	inhibitor	molregno	74965	Cc1ccc(Cl)c2oc(cc12)c3ccc([nH]3)c4ccc(cc4Br)C(=O)O	136	1
1925280	predicted	4.47820562435033	3.17233352871593	inhibitor	molregno	1925280	OS(=O)(=O)Oc1cnc(nc1)N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCC(F)(F)C4	10735	1
1874077	predicted	4.3982469686353	3.17212278384977	inhibitor	molregno	1874077	CN(C)C(C)(C)CNCc1c[nH]nc1c2oc3ccccc3c2	10210	1
1883595	predicted	4.33425	3.17065888108126	inhibitor	molregno	1883595	COc1ccc(cc1Cl)C(C)N2CCC(CC2)NS(=O)(=O)C	10504	1
1910192	predicted	5.1043219741796	3.17036345787426	inhibitor	molregno	1910192	CC(C(=O)NCCCN1CCCCCC1=O)n2cncn2	10706	1
1532590	predicted	4.85274449170275	3.17029189923123	inhibitor	molregno	1532590	CN(C)c1ccc(cc1)c2ccnc3OC(C)(Cc23)C(=O)NCCC(F)(F)F	7866	1
1495048	predicted	4.33425	3.1697513762994	inhibitor	molregno	1495048	CC(CCOP1(=S)N[C@@H](C)CO1)CCC=C(C)C	9020	1
1762915	predicted	4.46080062198714	3.16970983066795	inhibitor	molregno	1762915	CN(C)c1ccc(\C=C/2\C(=O)Nc3cc(Cl)ccc23)cc1	9833	1
305428	predicted	4.29165182871045	3.16877391648792	inhibitor	molregno	305428	CCCCC(O)c1c(O)c2C(=C\C(=N/C)\C(=O)c2cc1C\C=C\CO)O	2382	1
2044916	predicted	4.38781561110187	3.1687558922517	inhibitor	molregno	2044916	OC(=O)C1C(C2=C3C=CC(=O)C(=C3Oc4c(O)c(O)ccc24)O)C5(Cl)C(=C(Cl)C1(Cl)C5(Cl)Cl)Cl	11346	1
1473700	predicted	4.5885	3.16818865576899	inhibitor	drug	N-DIHYDROCINNAMOYL SEROTONIN	Oc1ccc2[nH]cc(CCNC(=O)CCc3ccccc3)c2c1	8887	1
1783799	predicted	4.37850066962833	3.16787412370076	inhibitor	molregno	1783799	Clc1ccc(Cn2cnc3c2ncn4cnnc34)cc1	9889	1
401509	predicted	4.3807425094933	3.16662277993746	inhibitor	molregno	401509	OC1=C(CC2=C(O)c3ccc(O)cc3OC2=O)C(=O)Oc4cc(O)ccc14	317	1
1536874	predicted	5.35382928637964	3.16451827895283	inhibitor	molregno	1536874	Cc1cc(ccc1F)C(O)c2nc(c[nH]2)c3ccccc3	7864	1
1869752	predicted	4.33425	3.16398088257809	inhibitor	molregno	1869752	CCCSCC(=O)NCc1cccc(CN(C)CC)c1	10128	1
1875402	predicted	4.35227164459313	3.16356490108224	inhibitor	molregno	1875402	CC(C)(C)C(=O)NCCNCc1ccc(Cl)c2cccnc12	10428	1
23259	predicted	4.92575	3.16316910365984	inhibitor	molregno	23259	COc1ccc2[nH]c3c(C)c4ccnc(NCCCCCCN)c4cc3c2c1	1087	1
1878687	predicted	4.28678353666843	3.16275651932504	inhibitor	molregno	1878687	FC(F)Oc1ccc(cc1)N2CCCC(C2)NC(=O)c3ccon3	10321	1
273624	predicted	4.38308201953293	3.16213628407401	inhibitor	molregno	273624	CC1Cn2c(O)nc3cccc(CN1C\C=C/c4ccccc4)c23	1224	1
468249	predicted	4.53126853418263	3.16010962029023	inhibitor	molregno	468249	O=C1C=CC=CN1Cc2ccccc2	3615	1
1874653	predicted	5.1043219741796	3.15967750224246	inhibitor	molregno	1874653	CCC(=O)CNC(=O)CCN1N=C2C=CC=CN2C1=O	10281	1
1317037	predicted	4.3305	3.1596533325753	inhibitor	molregno	1317037	COc1ccc(cc1)N2C(=O)C(C#N)C(=C(C#N)C2=O)SC	8094	1
1559208	predicted	4.38962315776876	3.15950796947646	inhibitor	molregno	1559208	Fc1c(C#N)c(Sc2ccccc2)c(Cl)c(Sc3ccccc3)c1C#N	9199	1
129316	predicted	4.52745532420874	3.15824066427244	inhibitor	molregno	129316	Cc1ccc(cc1)C2=CC(C)(C)Oc3c(Br)cc(cc23)C(=O)Nc4ccc(C(=O)O)c(F)c4	1315	1
1537381	predicted	4.34345026785133	3.15679978835347	inhibitor	molregno	1537381	CN(C)C(=O)c1cccc(c1)c2cc(NC(=O)C)c3ncc(c4ccc(F)cc4)n3c2	7878	1
1061247	predicted	4.6724865725172	3.15589787740893	inhibitor	molregno	1061247	CCCCCCCCCCCCCCNc1ncccn1	2376	1
1061246	predicted	4.40421017414851	3.15589787740893	inhibitor	molregno	1061246	CCCCCCCCCCCCCNc1ncccn1	2376	1
2076168	predicted	4.34575033481416	3.15583384742191	inhibitor	molregno	2076168	Clc1ccccc1SCC(=O)c2c[nH]c3ccccc23	11480	1
319313	predicted	4.33806312421339	3.15456205078793	inhibitor	molregno	319313	CN(C)CCNC(=O)c1cnc2ccc(Br)cc2c1O	2469	1
1626517	predicted	5.13428749784941	3.15441682967226	inhibitor	molregno	1626517	OC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O	9515	1
2061834	predicted	4.29917464347436	3.15367514187109	inhibitor	molregno	2061834	Oc1ccc(cc1)C(=O)Oc2cc(O)c3C(=O)c4ccccc4Oc3c2	1072	1
84876	predicted	4.80916968632009	3.15340623602359	inhibitor	molregno	84876	Nc1nc(O)c(Cl)c(n1)c2cccc(c2)[N+](=O)[O-]	820	1
1524745	predicted	4.38430927771128	3.15241932823608	inhibitor	molregno	1524745	Cc1nn(c2ccccc2)c3nc4c5ccccc5\C(=N\O)\c4nc13	8907	1
385345	predicted	4.7555594734352	3.15199825764647	inhibitor	molregno	385345	COCc1c(Br)c(O)c(O)c(Br)c1Br	2937	1
556192	predicted	4.3982049383064	3.15190145430639	inhibitor	molregno	556192	CCN1C=C(C(=O)NCc2ccc(N)cc2)C(=O)c3cc(ccc13)C(F)(F)F	3799	1
1863010	predicted	4.45925	3.15143026454104	inhibitor	molregno	1863010	CN(C)c1cc(ccn1)C(=O)NCC2(CCOCC2)c3cccc(C)c3	10160	1
1403673	predicted	4.545305001084	3.15114836496184	inhibitor	molregno	1403673	CCCN1C(=S)Nc2cc(ccc2C1=O)C(=O)N3CCN(C)CC3	5491	1
1824963	predicted	4.48823837087217	3.15093734262007	inhibitor	molregno	1824963	Oc1c(\C=N\Nc2ccc(cc2)[N+](=O)[O-])cc(cc1[N+](=O)[O-])[N+](=O)[O-]	4730	1
835872	predicted	4.62104538892706	3.15023323749736	inhibitor	molregno	835872	OC(=O)CN1C(=S)S\C(=C\c2cccc(c2)[N+](=O)[O-])\C1=O	4441	1
1873252	predicted	4.39196648157792	3.15023057774231	inhibitor	molregno	1873252	CC(C)N(CC(=O)N)CC(=O)NC(C)Cc1c(F)cccc1F	10668	1
1872830	predicted	4.39196648157792	3.15023057774231	inhibitor	molregno	1872830	NC(=O)CN(CC(=O)NCc1cc(F)cc(F)c1)C2CCCC2	10606	1
377582	predicted	4.9695	3.14988723262934	inhibitor	molregno	377582	CN(C)c1ccc(cc1)C#Cc2ccc(OCCOCC[18F])cc2	2877	1
873016	predicted	4.6945	3.14954496493078	inhibitor	molregno	873016	[O-][N+](=O)c1ccc(Br)c(c1)c2oc(\C=C\3/NC(=S)NC3=O)cc2	7044	1
66699	predicted	4.29212103832504	3.14922298881184	inhibitor	molregno	66699	Clc1cc2SN(CCN3CCCC3)C(=O)c2cc1Cl	1915	1
1584253	predicted	4.34363183496108	3.14900065647379	inhibitor	molregno	1584253	NS(=O)(=O)c1ccc(NC(=S)NC2=NNC(=S)S2)cc1	7332	1
1894761	predicted	4.984	3.14897777368727	inhibitor	molregno	1894761	OCc1oc(CN(CCCn2ccnc2)Cc3cccnc3)cc1	10257	1
223709	predicted	4.65540467235126	3.14880425014466	inhibitor	molregno	223709	Cc1ccc(\C=C/2\Oc3c(O)c(O)ccc3C2=O)cc1	1223	1
1876434	predicted	5.06262429432925	3.14763034317499	inhibitor	molregno	1876434	Cc1noc(CN(CCc2cccs2)Cc3cccc(c3)C#N)n1	10571	1
509762	predicted	4.42770532420874	3.14613408721557	inhibitor	molregno	509762	COc1ccccc1N2CCN(CCCN3C(=O)NC4C(Nc5ccccc45)C3=O)CC2	3484	1
71130	predicted	4.33425	3.14427413796905	inhibitor	molregno	71130	CCN(CC)CCOC(=O)C(CO)c1ccc(Cl)cc1	2183	1
1909638	predicted	4.669974243555	3.14416448155742	inhibitor	molregno	1909638	O=C(N1CCCC1Cn2cccn2)c3ccccc3N4CCOCC4	10688	1
1912541	predicted	4.94731616237	3.14416448155742	inhibitor	molregno	1912541	O=C(N1CCCC(C1)n2cccn2)c3ccccc3N4CCOCC4	10688	1
509012	predicted	4.37381505877217	3.14381128248434	inhibitor	molregno	509012	COc1ccccc1N2CCN(CC(O)CNC(=O)c3cccnc3Oc4ccccc4C)CC2	3485	1
564146	predicted	4.787	3.14220535137448	inhibitor	molregno	564146	[I-].CCCCCC[n+]1cccc(c1)[C@@H]2CCCN2C	1071	1
46409	predicted	4.64683404166767	3.14202720322662	inhibitor	molregno	46409	Oc1ccc(cc1)c2cc3ccc(O)cc3[nH]2	830	1
443528	predicted	4.54920532420874	3.1407821969586	inhibitor	molregno	443528	CCCCCC(O)C(O)\C=C\C(O)CCCCCCCC(=O)O	3704	1
1308956	predicted	4.39455866638019	3.14046855034585	inhibitor	molregno	1308956	COS(=O)(=O)[O-].C[n+]1c2ccccc2c(N=[N+]=[N-])c3ccccc13	8258	1
393150	predicted	4.33425	3.13970471016204	inhibitor	molregno	393150	CCc1oc(\C=C\2/SC(=NC2=O)N[C@@H](c3ccc(F)cc3)c4nnn[nH]4)cc1	2975	1
1524701	predicted	4.72393369300393	3.13949358980609	inhibitor	molregno	1524701	OC(=O)[C@H](OC(=O)\C=C\c1ccccc1)[C@@H](OC(=O)\C=C\c2ccccc2)C(=O)O	1744	1
1524702	predicted	4.72393369300393	3.13949358980609	inhibitor	molregno	1524702	OC(=O)[C@@H](OC(=O)\C=C\c1ccccc1)[C@H](OC(=O)\C=C\c2ccccc2)C(=O)O	1744	1
1312918	predicted	4.67475	3.13937941513481	inhibitor	molregno	1312918	Cl.CN(C)CC(C)(C)C(=O)\C=C\c1ccccc1	8365	1
1905706	predicted	4.47068540705996	3.13911033414335	inhibitor	molregno	1905706	CC(C)n1ccnc1CN2CCCN(CC2)C(=O)c3cn[nH]c3C	10196	1
1263149	predicted	4.38715739610867	3.13848931517558	inhibitor	molregno	1263149	OC(=O)c1ccc(NC(=S)N\N=C\2/C(=O)Nc3ccccc23)cc1	7950	1
365599	predicted	4.84927802316303	3.13842139144751	inhibitor	molregno	365599	Cc1ccc2c(C(=O)O)c(O)c(nc2c1C)c3ccc(O)cc3	2797	1
1953371	predicted	4.55425	3.13795331155738	inhibitor	molregno	1953371	Cc1ccccc1Nc2nc3cc(O)c(cc3s2)C(=O)O	10784	1
1953373	predicted	4.55425	3.13795331155738	inhibitor	molregno	1953373	Cc1cccc(Nc2nc3cc(O)c(cc3s2)C(=O)O)c1	10784	1
1269194	predicted	4.49676464239312	3.13745398708057	inhibitor	molregno	1269194	CC(C)CCC(N1CCCC(C1)C(F)(F)F)c2ccc(CC(=O)O)cc2c3ccc(cc3)C(F)(F)F	7981	1
121886	predicted	4.35725066962833	3.1366195940661	inhibitor	molregno	121886	CCCCC\N=C(\N)/N\N=C\c1c[nH]c2ccc(OC(=O)c3ccccc3)cc12	1647	1
1835339	predicted	5.09065934205271	3.13597872550337	inhibitor	molregno	1835339	CCCCCCCCCCCCNC(=O)c1ccncc1	1778	1
320044	predicted	4.33425	3.13445369575234	inhibitor	molregno	320044	CC1=CN(Cc2ccc(CCC#N)cc2)C(=O)NC1=O	2490	1
1872044	predicted	4.33783434949998	3.13377143633965	inhibitor	molregno	1872044	Cc1cc(n[nH]1)C2CCCN(C2)C(=O)COc3ccc(F)cc3	10465	1
1872023	predicted	4.33783434949998	3.13377143633965	inhibitor	molregno	1872023	Cc1cc(n[nH]1)C2CCCN(C2)C(=O)COc3ccccc3F	10465	1
2054128	predicted	4.7364	3.1327672782519	inhibitor	molregno	2054128	O\N=C(/COc1ccc2C=CC(=O)Oc2c1)\c3ccccc3	11363	1
1942798	predicted	4.33425	3.13209850698498	inhibitor	molregno	1942798	COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc4ccccc4F)CC35CN(C5)C(=O)C6CCC6	10738	1
1943393	predicted	4.33425	3.13209850698498	inhibitor	molregno	1943393	COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc4ccccc4F)CC35CN(C5)C(=O)C6CCC6	10738	1
1942043	predicted	4.33425	3.13209850698498	inhibitor	molregno	1942043	COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc4ccccc4Cl)CC35CN(C5)C(=O)C6CC6	10738	1
1861241	predicted	5.1525	3.13205455907009	inhibitor	molregno	1861241	Cc1ccc(C)c(NCc2nc3CCCCCn3n2)c1	10456	1
469404	predicted	4.35293540705996	3.13170100108052	inhibitor	molregno	469404	CN1CCN(CC1)c2cc(N)cc(n2)c3ccc(cc3)C#N	788	1
1875072	predicted	4.52350758291682	3.13087143360062	inhibitor	molregno	1875072	CCc1nc2C(CCCn2n1)Nc3nc(ns3)C(C)C	10359	1
499267	predicted	4.76953787452803	3.12949872038109	inhibitor	molregno	499267	O=C(Nc1ccc(Oc2ccnc3NC(=O)Nc23)cc1)c4ccccc4	3583	1
1274235	predicted	4.46336195579431	3.12943876908237	inhibitor	drug	ELLAGIC ACID 4-O-XYLOPYRANOSIDE	O[C@@H]1CO[C@@H](Oc2cc3C(=O)Oc4c(O)c(O)cc5C(=O)Oc(c2O)c3c45)[C@H](O)[C@H]1O	2631	1
641704	predicted	4.63330006696284	3.12921074357809	inhibitor	molregno	641704	CC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3ccccc3)C2=S)C(=O)O	2066	1
521595	predicted	4.37055466216706	3.12479265404844	inhibitor	molregno	521595	Oc1nnc(Sc2ncc(s2)[N+](=O)[O-])n1c3cccc4ccccc34	3570	1
228904	predicted	4.496	3.12462151762239	inhibitor	molregno	228904	Nc1nc(N)c2c(O)cccc2n1	489	1
474443	predicted	4.42549848114366	3.12456284543588	inhibitor	molregno	474443	CCCCOCC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(=C)C	3662	1
1908190	predicted	4.33425	3.12328782892524	inhibitor	molregno	1908190	Cc1onc(NC(=O)CCN2CCCC2Cn3nc(C)cc3C)c1	10679	1
569563	predicted	4.9991164707859	3.12270292768335	inhibitor	molregno	569563	ONC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(Br)cc1	3994	1
1869420	predicted	4.45921529365335	3.12098518576883	inhibitor	molregno	1869420	COc1ccc(CN(C(=O)C2CCCS2)c3ccncc3)cc1	10632	1
1899138	predicted	4.3815	3.11982616803811	inhibitor	molregno	1899138	Cc1ccc(cc1C)C2CC(=O)NCc3nc(N)sc23	10335	1
1876276	predicted	4.33425	3.11972517804668	inhibitor	molregno	1876276	CCOc1cc(CN(C)CCCO)ccc1OC(F)F	10219	1
1590191	predicted	4.30988205210313	3.11935156330682	inhibitor	molregno	1590191	Cl.COc1c(Cl)cc(Cl)c(Cl)c1CN	92	1
628761	predicted	4.6459837453751	3.11923477077726	inhibitor	molregno	628761	CC(C)c1csc(n1)c2nnc(S)n2\N=C\c3ccccc3O	4351	1
1488591	predicted	4.89775	3.11823440937556	inhibitor	molregno	1488591	C\C=C\c1nc2ccccc2c(OC(=O)C)c1C	8975	1
454354	predicted	4.37408799136551	3.11722675301657	inhibitor	molregno	454354	Oc1ccccc1C(=O)Nc2cc(Cl)cc(Cl)c2	1762	1
1583763	predicted	4.86016528376456	3.11718527461049	inhibitor	molregno	1583763	CCc1cccc(c1O)c2cccc(c2)C(F)(F)P(=O)(O)O	9342	1
1870606	predicted	4.47828048269569	3.1169829071377	inhibitor	molregno	1870606	FC(F)(F)c1cc(n[nH]1)C2CCCN(Cc3ccncc3)C2	10243	1
98759	predicted	4.30086324125931	3.11590950825497	inhibitor	molregno	98759	Brc1ccc(cc1)S(=O)(=O)NCCc2c[nH]cn2	466	1
489813	predicted	4.42063746126329	3.11545217987408	inhibitor	drug	UREDINORUBELLIN II	Cc1cc(O)c2C(=O)[C@]3(O)[C@H](O)C=C[C@@H]4c5c(C[C@]34[C@@H](O)c2c1)cc(O)c6C(=O)c7c(O)cccc7C(=O)c56	3723	1
619275	predicted	4.3595	3.11533435435006	inhibitor	molregno	619275	COc1ccc(\C=C\C(=O)c2cccc(N)c2)cc1OC	294	1
2089926	predicted	4.87290066962833	3.113138693503	inhibitor	molregno	2089926	COc1ccc(c(OC)c1)c2ccccc2	7582	1
1357664	predicted	4.32763706541865	3.11242846408474	inhibitor	molregno	1357664	CC(=O)NCc1ccc(cc1)[C@@H]2Nc3c(F)cc(F)cc3[C@@H]4C=CC[C@H]24	5217	1
1429419	predicted	4.51545922034435	3.1114513874055	inhibitor	molregno	1429419	CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3ccc(cc3)c4ccc(C)cc4	8814	1
1560989	predicted	4.51545922034435	3.1114513874055	inhibitor	molregno	1560989	CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3cccc(c3)c4cccc(C)c4	8814	1
1350340	predicted	4.30026125377	3.10984236214886	inhibitor	molregno	1350340	[O-]C1=N[N+]2(CCCCC2)c3ccccc13	8579	1
989078	predicted	5.13787215189696	3.10929133197875	inhibitor	molregno	989078	OC(=O)CSc1nc(nc2CCCCc12)c3ccccc3	6567	1
1386900	predicted	4.36497623484255	3.10900799730469	inhibitor	molregno	1386900	CCN(CC)CCCNc1[nH]cc(C)c2nc3ccncc3c12.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O.OC(=O)\C=C/C(=O)O	1175	1
1322076	predicted	5.547	3.10859311381945	inhibitor	molregno	1322076	CC1CC(=O)Nc2cc(Cl)ccc2N1CC=C(C)C	8372	1
11035	predicted	4.36764993649403	3.10858258869524	inhibitor	molregno	11035	C1Cc2c(CN1c3ccnc4ccccc34)[nH]c5ccccc25	840	1
1623128	predicted	4.38962624842678	3.10816537342698	inhibitor	molregno	1623128	Oc1ccc(\C=C\2/COc3ccc(Br)cc3C2=O)cc1	9512	1
272973	predicted	4.38308201953293	3.10757922539912	inhibitor	molregno	272973	CC1Cn2c(O)nc3cccc(CN1C\C=C\c4ccccc4)c23	1224	1
1838584	predicted	4.88075	3.10672045239553	inhibitor	molregno	1838584	[O-][S+](CCC(=C(F)F)F)c1ncc(s1)c2ccncc2	10050	1
1876886	predicted	4.48635602492206	3.10664893466585	inhibitor	molregno	1876886	Cc1ccc(Cl)cc1NC(=O)C2CN(Cc3ccccn3)C(=O)C2	7309	1
1420229	predicted	4.35265053570266	3.10363863994307	inhibitor	molregno	1420229	CC(C(=O)O)c1ccc(C(N2CCC(C)CC2)c3ccc(cc3)C(F)(F)F)c(c1)c4ccc(cc4)C(F)(F)F	7982	1
1755746	predicted	4.964	3.10320147847461	inhibitor	molregno	1755746	CC(=O)Oc1ccc(\C=C\NC=O)cc1	9792	1
1310871	predicted	4.505	3.10284850163615	inhibitor	molregno	1310871	Cl.CN(C)CCCn1cnc2cc(Cl)c(Cl)cc12	8237	1
1310871	predicted	4.505	3.10284850163615	inhibitor	molregno	1310871	Cl.CN(C)CCCn1cnc2cc(Cl)c(Cl)cc12	8237	1
1299945	predicted	4.77780927771128	3.10268784814867	inhibitor	molregno	1299945	Cc1ccc(CC2=NNC(=O)N2Nc3ccccc3)cc1	8247	1
645724	predicted	4.37725	3.10196342819515	inhibitor	molregno	645724	CCNc1c(NCc2ccc(OC)cc2)ncnc1c3occc3	4422	1
1739824	predicted	4.62625	3.10061590631117	inhibitor	molregno	1739824	C\N=C(/N(C)C)\C(Cl)(Cl)Cl.OS(=O)(=O)F	9697	1
1559393	predicted	4.87596934247353	3.10045387836423	inhibitor	molregno	1559393	COc1cccc(c1)N2C(=S)S\C(=C/c3ccc(O)cc3)\C2=O	9202	1
1303571	predicted	4.32015034451095	3.09998863189601	inhibitor	molregno	1303571	Cn1c2C(=NCCc2c3ccccc13)C4CCCOC4=O	8325	1
1674110	predicted	4.521	3.09953860263223	inhibitor	molregno	1674110	CCC(=O)N1CCCC(CC1)C(=O)Nc2nc3ccccc3n2C	9558	1
313214	predicted	5.4115	3.09893738886692	inhibitor	molregno	313214	Cc1cc(C)c(c(C)c1)c2noc(C)c2c3ccccc3	2435	1
1916807	predicted	4.4135	3.09850253733458	inhibitor	molregno	1916807	NC(=O)N1CCC2(CC1)CN(Cc3cccnc3)C(=O)CO2.OC(=O)C(F)(F)F	10267	1
120428	predicted	4.41520625690439	3.09702129170708	inhibitor	molregno	120428	COC1\C=C\OC2(C)Oc3c(C)c(O)c4C(=O)C(=CC5(OCC(=O)O5)c4c3C2=O)NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C	1568	1
1202661	predicted	4.3965	3.09356291804419	inhibitor	molregno	1202661	Cc1oc(CNCc2coc(n2)c3ccccc3Br)cc1	7726	1
644845	predicted	4.33996968632008	3.09347996602651	inhibitor	molregno	644845	OC(=O)\C=C\c1cn(nc1c2cc(O)ccc2O)c3ccc(O)cc3	4425	1
644844	predicted	4.33996968632008	3.09347996602651	inhibitor	molregno	644844	OC(=O)\C=C\c1cn(nc1c2ccc(O)c(O)c2)c3ccc(O)cc3	4425	1
1959846	predicted	4.7367329612694	3.09269507715496	inhibitor	molregno	1959846	Nc1ccc(Nc2ncc(s2)C(=O)c3ccccc3Cl)cc1	10806	1
1339469	predicted	4.35333880333386	3.09249277643726	inhibitor	molregno	1339469	C[C@H](C(=O)NS(=O)(=O)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	2491	1
1172092	predicted	4.50566590399154	3.09220303597714	inhibitor	molregno	1172092	Oc1ccc2C(=O)c3c(O)c(c(O)cc3Oc2c1)c4c(O)ccc5ccc(O)cc45	540	1
299860	predicted	4.30075	3.09189856806083	inhibitor	molregno	299860	CNC1=C(C(C2=C(COC2=O)C1)c3cccc(Cl)c3Cl)C(=O)OC	2342	1
372167	predicted	4.56246245607028	3.09183731779202	inhibitor	molregno	372167	CC1=CC(=O)C=C(S1)N2CCCC2	2843	1
2060025	predicted	4.70331806129661	3.09160299423077	inhibitor	molregno	2060025	O.COC(=O)c1c(O)c(Cl)c(C)c(Cl)c1Oc2c(OC)cc(O)cc2C(=O)O	1808	1
459650	predicted	4.30103274651525	3.08853465932516	inhibitor	molregno	459650	CN1C[C@@H](c2ccc(Cl)cc2)[C@@]3(CCc4c([nH]c5ccccc45)C3=O)[C@]16C(=O)Nc7ccccc67	3433	1
1916287	predicted	5.01320066962833	3.08850551204379	inhibitor	molregno	1916287	CCN(C)c1ncnc2CCN(CCc12)C(=O)c3ccsc3.OC(=O)C(F)(F)F	10454	1
1232385	predicted	4.57855708015377	3.08836994074493	inhibitor	molregno	1232385	CCc1ccc(NC(=O)Nc2cc(ccc2N3CC4CC(C3)C5=CC=CC(=O)N5C4)C(=O)O)cc1	6509	1
1750457	predicted	4.34691661129816	3.08825445677046	inhibitor	molregno	1750457	CCC(C)(O)CC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C.CS(=O)(=O)O	242	1
1500987	predicted	4.35475	3.08709789368207	inhibitor	molregno	1500987	COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(Cl)c(Cl)c5	9031	1
677121	predicted	4.39892464347436	3.08659184160272	inhibitor	molregno	677121	Cl.O=C(NCC1CCNCC1)[C@H]2Cc3c(CN2)sc4ccccc34	2053	1
2095927	predicted	4.3835	3.08657973999478	inhibitor	molregno	2095927	CCCCCCSC1=NC(=CC(=O)N1Cc2ccccc2)O	11683	1
1892636	predicted	4.57937268976202	3.08648745995884	inhibitor	molregno	1892636	O=C(N1CCC2(CCNCC2)CC1)c3cnc(Nc4ccccc4)nc3	10515	1
512338	predicted	4.79564805086087	3.08579797712595	inhibitor	molregno	512338	Oc1ccc(cc1)c2c[nH]cn2	3372	1
512335	predicted	4.6895	3.08579797712595	inhibitor	molregno	512335	Oc1cccc(c1)c2c[nH]cn2	3373	1
131197	predicted	4.3065	3.08485802873839	inhibitor	molregno	131197	CCc1nc(N)nc(N)c1c2ccc(N(C)C)c(N)c2	1155	1
292409	predicted	4.31830280320985	3.08424853825026	inhibitor	molregno	292409	CC(Nc1ccccc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N3CCN(C4CCCCC4)C3=N	1654	1
2092073	predicted	4.4575	3.08410366490129	inhibitor	molregno	2092073	CCc1nn(CCO)nc1Cc2cc(C)cc(C)c2	11624	1
2042188	predicted	4.60037280619542	3.08360575927479	inhibitor	molregno	2042188	Nc1ccc2N(CCCc2c1)C(=O)c3ccc(O)cc3O	11292	1
1310214	predicted	4.52475	3.08205561702215	inhibitor	molregno	1310214	OC1=C(C#N)C(=C(C#N)C(=O)N1NS(=O)(=O)c2ccccc2)c3ccc(Cl)cc3	8121	1
251523	predicted	4.3505	3.08161680267569	inhibitor	molregno	251523	CCCCc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1	2006	1
208263	predicted	4.4135	3.08146308262475	inhibitor	molregno	208263	CCSc1cc(OC)c(CCNO)cc1OC	2140	1
1908390	predicted	4.28086918632156	3.07830511483376	inhibitor	molregno	1908390	CC(C)Oc1ccc(cn1)C(=O)NCc2ccc3N(C)CCCc3c2	10683	1
1871077	predicted	4.33425	3.07798523937654	inhibitor	molregno	1871077	Clc1ccccc1CN2CCC(CNC(=O)Cn3cncn3)CC2	10315	1
1897443	predicted	4.422	3.07743638742586	inhibitor	molregno	1897443	CCc1nc(C)cc(NC(C)C(=O)Nc2cc(F)ccc2C)n1	10649	1
2069592	predicted	4.513	3.07716283246692	inhibitor	molregno	2069592	COc1ccc(cc1)c2ccc(NN)nn2	11420	1
1914011	predicted	4.30067464347436	3.07710800785688	inhibitor	molregno	1914011	Cl.Cn1nc(C2CCCN(Cc3cccs3)C2)c4nccnc14	10118	1
1865997	predicted	4.30067464347436	3.07710800785688	inhibitor	molregno	1865997	Cc1ccc(CN2CCCC(C2)c3nn(C)c4nccnc34)s1	10118	1
1872759	predicted	4.6239	3.07671877549245	inhibitor	molregno	1872759	CCCC(=O)NCc1ccc(cc1)N2CCCCC2	10569	1
1432082	predicted	4.33425	3.07668972480303	inhibitor	molregno	1432082	CCN(CC)CC(=O)NCc1cn(nn1)c2ccccc2[N+](=O)[O-]	8804	1
1300094	predicted	4.43925	3.07642622568634	inhibitor	molregno	1300094	COc1ccc(cc1)C2=Nc3ccccc3N=C(C2)SC	8249	1
1856247	predicted	4.46843369300393	3.07588496345692	inhibitor	molregno	1856247	O=C(N1CCCSCC1CN2CCCC2)c3ccc(cc3)C#N	10266	1
277226	predicted	4.51125	3.07567297749532	inhibitor	molregno	277226	O=C(Nc1ccc(cc1)C2=NCCN2)c3ccc(cc3)C(=O)Nc4ccc(cc4)C5=NCCN5	1631	1
1828427	predicted	4.68712396036584	3.07523456900047	inhibitor	molregno	1828427	Fc1ccccc1SC2CC(=O)N2	9993	1
1539923	predicted	5.24359959999419	3.07343249053516	inhibitor	molregno	1539923	CC(C)C(N1CCN(CC1)c2ccccc2F)C(=O)NCc3ccccc3	9177	1
1839612	predicted	4.38465	3.07330258363157	inhibitor	molregno	1839612	Cc1cc2cn3c(C(=N)Nc4cc(O)ccc34)c2cc1C	10063	1
645864	predicted	4.54873377548253	3.07013128779	inhibitor	molregno	645864	CSc1ccc(C\C(=N\O)\C)cc1	4424	1
69192	predicted	4.40699160930123	3.07001428406872	inhibitor	molregno	69192	Cc1cccc2sc(c3ccccc3)c([O-])[n+]12	1659	1
401528	predicted	5.04062326884752	3.06989924352759	inhibitor	molregno	401528	OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4ccccc4)C(=O)Oc5ccccc15	221	1
142364	predicted	4.50510633399056	3.06977602975322	inhibitor	molregno	142364	CC\C=C\C\C=C\C\C=C\CCCCCCCC(=O)N	762	1
141431	predicted	4.48921994247924	3.06977602975322	inhibitor	molregno	141431	CCCCCC\C=C\CCCCCCCC(=O)N	762	1
26762	predicted	4.43035764682668	3.06918634324696	inhibitor	molregno	26762	CN(C\C=C\C(=O)O)Cc1cccc2ccccc12	1455	1
221568	predicted	5.40647718523608	3.06825609685243	inhibitor	molregno	221568	OC1=C(O)C(=C(C=CC1=O)c2cccc(c2)c3oc(nn3)c4ccc5ccccc5c4)O	547	1
517165	predicted	4.64368198638394	3.06782686124607	inhibitor	molregno	517165	COc1cc(\C=C\2/S\C(=N/c3ccccc3)\N(CC(=O)O)C2=O)cc(OC)c1O	2396	1
1671744	predicted	4.32466640390659	3.06771417687323	inhibitor	molregno	1671744	OC[C@H]1O[C@H](C[C@@H]1O)c2nnc(NC(=O)c3cccc(c3)C(F)(F)F)s2	9531	1
1344681	predicted	4.552	3.06748825365739	inhibitor	molregno	1344681	Nc1cccc(c1)C#CC#CC2=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)NC2=O	612	1
261189	predicted	4.31755438567775	3.0669142883007	inhibitor	molregno	261189	CCC1=CN(C2C[C@@H](I)[C@@H](CO)O2)C(=O)NC1=O	612	1
1874543	predicted	4.33425	3.06686300729522	inhibitor	molregno	1874543	CN(C)c1ncccc1C(=O)N2CCN(CC2)C3=NCC(C)(C)S3	10277	1
514287	predicted	4.50455695705595	3.06562791037483	inhibitor	molregno	514287	CNc1ccc(cc1)N2Cc3cc(OCCF)ccc3C2=O	3629	1
618363	predicted	4.34525580367635	3.06501992965372	inhibitor	molregno	618363	CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)\C=C\c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1	4292	1
75070	predicted	6.0605	3.06386372583455	inhibitor	molregno	75070	OC(=O)c1ccc(s1)c2ccc([nH]2)c3oc4c(Cl)ccc(Cl)c4c3	1487	1
2074432	predicted	4.29521968632009	3.06347634919859	inhibitor	molregno	2074432	Cl.Fc1ccc2N(c3ccccc3COc2c1)S(=O)(=O)c4ccc5c(NC(=O)C56CCNCC6)c4	11453	1
1517276	predicted	4.34197766210437	3.06267759867497	inhibitor	molregno	1517276	NC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N	9097	1
514444	predicted	4.50455695705595	3.0626619299598	inhibitor	molregno	514444	CNc1ccc(cc1)N2Cc3cc(OCC[18F])ccc3C2=O	3629	1
1919737	predicted	4.29253491229497	3.0624912569619	inhibitor	molregno	1919737	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Fc1cccc(CN2C[C@@H]3CN(C[C@@H]3C2)c4ncccn4)c1	10347	1
1538564	predicted	4.65240224795747	3.06227355670091	inhibitor	molregno	1538564	CCc1ccc(cc1)C(O)c2nc(c[nH]2)c3ccccc3OC	7864	1
2077703	predicted	4.36875100444249	3.06186308062188	inhibitor	molregno	2077703	Cc1ccc(cc1)C2=Cc3c(C)cc(C)n3C2=O	11490	1
2077508	predicted	4.36875100444249	3.06186308062188	inhibitor	molregno	2077508	Cc1cccc(c1)C2=Cc3c(C)cc(C)n3C2=O	11490	1
1899375	predicted	4.41175	3.06124854196889	inhibitor	molregno	1899375	O=C1Nc2cc3CCCc3cc2C=C1CN4CCCC4c5ccccn5	10380	1
1612055	predicted	4.31145451796452	3.06082746931302	inhibitor	molregno	1612055	ON1C(=O)\C(=C(/O)\c2ccccc2)\c3ccc(NS(=O)(=O)c4cccs4)cc13	9447	1
1117370	predicted	4.46096245607028	3.06033658781367	inhibitor	molregno	1117370	O=C(CN(Cc1cccs1)C(=O)c2cccnc2)NC3CCCCCC3	7343	1
1872209	predicted	4.5363	3.06027843450178	inhibitor	molregno	1872209	C(Nc1nc2ccccc2nc1N3CCCCC3)c4nnc5CCCn45	10499	1
445008	predicted	4.30766808333535	3.06016868122796	inhibitor	molregno	445008	C[C@H](\C=C/C=C(\C)/C(=O)O)[C@@]1(C)C[C@H]2O[C@]23[C@]1(C)CCC(=O)[C@@]34CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C	1516	1
1883530	predicted	4.30609049265265	3.05952912153626	inhibitor	molregno	1883530	CN(CCNC(=O)Nc1nccs1)Cc2ccc(F)cc2	10503	1
648221	predicted	4.41772228129285	3.05750343059222	inhibitor	molregno	648221	Oc1ccccc1\C=N\NC(=O)Nc2cccc3ccccc23	4430	1
2074950	predicted	4.36802624319036	3.0568974182348	inhibitor	molregno	2074950	C[C@H]1CC[C@H](CC2=C(C)C(=O)C[C@@H]12)[C@]3(C[C@H]4[C@@H]3[C@H](O)C(=C5C[C@@H](CC[C@@]45C)C(=C)C(=O)O)C)C(=O)O	326	1
430898	predicted	4.58225	3.05601920112516	inhibitor	molregno	430898	Cc1ccc(NC(CC=C)c2ccsc2)cc1	3257	1
246219	predicted	4.81622761845513	3.05530649321402	inhibitor	molregno	246219	C[C@]12CC[C@H](O)C[C@]1(S)CC=C3CCC23	690	1
1675806	predicted	4.2957337453751	3.05514269996195	inhibitor	molregno	1675806	CC(NN)c1ccccc1.OS(=O)(=O)O	9564	1
1675806	predicted	4.2957337453751	3.05514269996195	inhibitor	molregno	1675806	CC(NN)c1ccccc1.OS(=O)(=O)O	9564	1
306568	predicted	4.41908201953293	3.05492392336564	inhibitor	molregno	306568	CN(C)c1ccc(\C=N\NC(=O)Nc2cccc(Cl)c2C)cc1	2390	1
1883962	predicted	4.4045	3.05360909293621	inhibitor	molregno	1883962	CCc1nc2C(CCCn2n1)NC(=O)Nc3ccc(SC)c(F)c3	10276	1
1285593	predicted	4.49125	3.05266063896837	inhibitor	molregno	1285593	CC1(C)Cc2nos3onc(C1c4ccccn4)c23	8105	1
1496546	predicted	4.50979676483468	3.04987476423369	inhibitor	molregno	1496546	Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-]	921	1
612688	predicted	4.30434594454017	3.04962768421795	inhibitor	molregno	612688	Cc1cccc(C)c1CNc2cccn3c(C)nnc23	387	1
1366961	predicted	4.36265921917192	3.04834693754028	inhibitor	molregno	1366961	C[C@@H]1N[S@@](=O)(=NC1=O)c2cccc(c2)c3ccc(C)cc3	8636	1
265238	predicted	4.33425	3.04772841496875	inhibitor	molregno	265238	CN1C(=S)C(C(=O)C)c2ccccc12	1644	1
2095647	predicted	4.33425	3.04678052916812	inhibitor	molregno	2095647	C[C@H]1Cn2c([C@@H](O1)c3ccccc3C)c(C)c4ccccc24	2586	1
2095629	predicted	4.33425	3.04678052916812	inhibitor	molregno	2095629	C[C@H]1Cn2c([C@H](O1)c3ccccc3C)c(C)c4ccccc24	2586	1
2095645	predicted	4.33425	3.04678052916812	inhibitor	molregno	2095645	C[C@H]1Cn2c([C@@H](O1)c3ccc(C)cc3)c(C)c4ccccc24	2586	1
2095627	predicted	4.33425	3.04678052916812	inhibitor	molregno	2095627	C[C@H]1Cn2c([C@H](O1)c3ccc(C)cc3)c(C)c4ccccc24	2586	1
1918782	predicted	4.66835033239723	3.04669150384078	inhibitor	molregno	1918782	Cn1nc(CN2CCCCC2)c3CN(Cc4cocc4)Cc13.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10489	1
2075970	predicted	4.39591808333535	3.04669092279146	inhibitor	molregno	2075970	Fc1ccc(cc1)C2=NNC(C2)c3ccc(Cl)cc3	8897	1
2088174	predicted	5.12300033481416	3.04621859514367	inhibitor	molregno	2088174	Oc1cccc(Cn2ccc3ccccc23)c1	11593	1
1322032	predicted	4.33925290183818	3.03916263502937	inhibitor	molregno	1322032	CCN(CC)c1cccc2CCCC\C(=N/O)\c12	8371	1
1478377	predicted	4.34253775321729	3.03915259014014	inhibitor	molregno	1478377	N=C1Oc2ccccc2C=C1C(=O)Nc3nc(cs3)C4=Cc5ccccc5OC4=O	3649	1
551616	predicted	4.46075	3.03870453200325	inhibitor	molregno	551616	Cl.CCOC(=O)Nc1ccc(NCc2ccc(cc2)C(F)(F)F)nc1N	574	1
551616	predicted	4.46075	3.03870453200325	inhibitor	molregno	551616	Cl.CCOC(=O)Nc1ccc(NCc2ccc(cc2)C(F)(F)F)nc1N	574	1
1297837	predicted	4.36766013808884	3.03795019190728	inhibitor	molregno	1297837	Cl.c1ccc2c(c1)[nH]c3c2nc4ccccn34	4694	1
133495	predicted	4.2933331577328	3.03691340346013	inhibitor	molregno	133495	CC1=C(Sc2ccccc2)N(COCCOP(=O)(O)P(=O)(O)P(=O)(O)O)C(=O)NC1=O	1539	1
1903307	predicted	4.893	3.03688719999607	inhibitor	molregno	1903307	Cn1nc(C2CCCN(Cc3ccsc3)C2)c4nccnc14	10118	1
1781709	predicted	5.6235	3.03588413177919	inhibitor	molregno	1781709	Cc1ccccc1C(=O)Nc2ccccc2C#N	9896	1
1163712	predicted	4.31603801229821	3.0356947434354	inhibitor	molregno	1163712	Cc1[nH]c2ccccc2c1c3ccnc(n3)N4CCN(CC4)c5ccccn5	5654	1
1675844	predicted	4.38715739610867	3.03510981223692	inhibitor	molregno	1675844	CCSC(=O)N(CC)CC	8979	1
2072704	predicted	5.088	3.03312722618192	inhibitor	molregno	2072704	Nc1ccc2c(Cc3cc(NC(=O)Nc4cc(nc(N)[n+]4[O-])N5CCCCC5)ccc23)c1	11442	1
1421746	predicted	4.388084711296	3.03290705234274	inhibitor	molregno	1421746	CC(C)CCN(Cc1ccc(F)c(F)c1)Cc2cc(cc(c2)c3ccc(cc3)C(F)(F)F)C(CC(C)C)C(=O)O	8745	1
1896102	predicted	4.29065977545327	3.03269217864093	inhibitor	molregno	1896102	CCN(C)CC(C)Cn1cnc(c2ccccc2)c1c3cncn3CC	10479	1
232116	predicted	4.3461381365496	3.03269217864093	inhibitor	molregno	232116	OCCN(CCO)C(=O)COC(=O)c1ccccc1	263	1
487324	predicted	4.47626022600963	3.03153384474288	inhibitor	molregno	487324	CN(C)c1ccc(Nc2nc(cs2)c3sc(N)nc3C)cc1	3350	1
33811	predicted	4.71524736836525	3.03103911208744	inhibitor	molregno	33811	C[N+]1(C)CCC(COC(=O)Nc2cccc(Cl)c2)CC1	401	1
1738395	predicted	4.536	3.0308773236588	inhibitor	molregno	1738395	CCCCNC(=S)NS(=O)(=O)c1ccc(NC(=O)C)cc1C	9674	1
381590	predicted	4.5504634019313	3.03001385781681	inhibitor	molregno	381590	COc1cc(\C=N/NC(=O)CCCN2C(=O)c3ccccc3C2=O)ccc1O	2879	1
286958	predicted	4.49802098398843	3.02990665848298	inhibitor	molregno	286958	CCCCCCCCCCCC\C=C\c1ccc2ccccc2n1	1336	1
1755893	predicted	5.03865763061138	3.0297221642912	inhibitor	molregno	1755893	CC1(C)C(=O)NC(c2ccccc2N)c3ccccc13	9783	1
552553	predicted	4.5215	3.02931581233355	inhibitor	molregno	552553	Cl.C(CN1CCc2ccccc2C1)Nc3ccc(nn3)c4ccccc4	887	1
154421	predicted	4.46990753020276	3.02915706698137	inhibitor	molregno	154421	CCCCCCCCc1nccnc1SCC	119	1
1445993	predicted	5.235	3.02896297897595	inhibitor	molregno	1445993	COc1c(Br)cc(Nc2ccccc2C(=O)O)c3C(=O)c4ccccc4C(=O)c13	8853	1
166321	predicted	4.59468540705996	3.02873439897957	inhibitor	molregno	166321	CCCCOC(=O)N1[C@@H](CC)C(=O)Nc2ccc(F)cc12	561	1
254008	predicted	4.42681714551854	3.02864882072066	inhibitor	molregno	254008	CCCCCCCCCS\C(=N\Nc1ccccc1)\S	1624	1
1614895	predicted	4.40912815077425	3.02849130360173	inhibitor	molregno	1614895	CC1=Nc2cc(F)ccc2C(=O)N1C(=S)NC(=O)Nc3nc4c(Cl)cccc4s3	9466	1
1884322	predicted	5.068	3.02804263027469	inhibitor	molregno	1884322	OC(CN1CCCCc2ccccc12)Cn3cccn3	10613	1
614792	predicted	4.4361609870898	3.02771380506304	inhibitor	drug	ISOAMERICANOL A	OC\C=C\c1ccc2O[C@H](CO)[C@H](Oc2c1)c3ccc(O)c(O)c3	4273	1
1673103	predicted	4.35665491040496	3.02759240737818	inhibitor	molregno	1673103	COc1ccc(cc1F)C(=O)NCCN2CCC(CC2)n3c(O)nc4ccccc34.OC(=O)C(F)(F)F	8700	1
1835323	predicted	5.55125	3.02758871684916	inhibitor	molregno	1835323	CCCCCCCCCCCC(=O)Nc1ccccn1	10036	1
1908365	predicted	4.51265647598265	3.02735519171791	inhibitor	molregno	1908365	Cc1cnn(CC2CN(Cc3nc4ccccc4s3)CCO2)c1	10682	1
1122312	predicted	4.73345532420874	3.02731496332983	inhibitor	molregno	1122312	Cl.C[S+]([O-])C(Cn1ccnc1)c2ccc3ccccc3c2	1357	1
1883216	predicted	4.52621648157792	3.02704461900362	inhibitor	molregno	1883216	Cc1cc(CNCCNS(=O)(=O)C)sc1Br	164	1
1510732	predicted	4.33425	3.02675598170755	inhibitor	molregno	1510732	Cc1ccc(cc1)C2=CC=C(C2)C(=C)Cc3cccc(C)c3	9055	1
623156	predicted	4.33306781514687	3.02624027516099	inhibitor	molregno	623156	OC(=O)C1=CN(Cc2ccc(cn2)c3ccnc(Cl)c3)c4ccsc4C1=O	4330	1
1787253	predicted	4.67075	3.02600694272252	inhibitor	molregno	1787253	ON1C=C(C=CC1=S)C(F)(F)F	9918	1
1787251	predicted	4.86296529365335	3.02600694272252	inhibitor	molregno	1787251	ON1C=CC=C(C1=S)C(F)(F)F	9919	1
1878271	predicted	4.33160819704909	3.02446859666743	inhibitor	molregno	1878271	FC(F)(F)c1c[nH]c(n1)C2CCN(CC2)c3ccc(cn3)C#N	10283	1
1321611	predicted	4.52125	3.0220182047949	inhibitor	molregno	1321611	OC\C=C\1/CN2CCC34C2CC1C5=CCC(=O)N(C35)c6ccccc46	1186	1
1871496	predicted	4.69	3.02190631395803	inhibitor	molregno	1871496	CCc1ccc(O)c(c1)C(=O)N2CCN(CC(=O)N3CCCCC3)CC2	10392	1
457899	predicted	4.33425	3.0218638048462	inhibitor	molregno	457899	O=C(NC1CCCCC1)NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccccc3)cc2	3409	1
1487468	predicted	4.45916703570879	3.02177788818022	inhibitor	molregno	1487468	CCCOP1(=S)Oc2ccc(Cl)cc2CN1C(C)C	8957	1
420424	predicted	4.47625	3.02154943690507	inhibitor	molregno	420424	CC(C)COc1cccc2nc(N)nc(N)c12	3160	1
1351740	predicted	4.85303491229497	3.02148576924129	inhibitor	molregno	1351740	CNc1ccc(c(F)n1)c2oc3ccc(cc3c2)C(=O)N	8584	1
392389	predicted	4.522	3.02005783309422	inhibitor	molregno	392389	COC(=O)[C@@H]1CCCCC[C@@H]1c2ccc(cc2)C(C)(C)C	2972	1
1920270	predicted	4.47056542010226	3.01875516830373	inhibitor	molregno	1920270	CCN(C)c1ncnc2CCN(Cc3csc(C)n3)CCc12.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10327	1
1872963	predicted	4.55427192950547	3.01871743927297	inhibitor	molregno	1872963	COCc1ccccc1C(=O)NCC(N(C)C)c2c(F)cccc2F	10609	1
2074714	predicted	5.07117531310269	3.01663851163203	inhibitor	molregno	2074714	ClC1=C(Cl)\C(=C\c2ccc3OCOc3c2)\OC1=O	11473	1
1861827	predicted	4.33968266974012	3.01636766633375	inhibitor	molregno	1861827	CCCc1nc(N2CCCCCC2)c3c(n1)c(C)nn3CC	10560	1
2082922	predicted	4.49259595802828	3.01614473080053	inhibitor	molregno	2082922	Cn1nc(N)c2ccc(cc12)c3cncc(Cl)c3N4CCC5(CCNC5=O)CC4.OC(=O)C(F)(F)F	11546	1
66223	predicted	5.5335	3.01404042260711	inhibitor	molregno	66223	CN1CCC23[C@H]4Oc5c(O)ccc(CC1[C@]2(S)C=C[C@@H]4O)c35	280	1
1421736	predicted	4.33425	3.01402844073748	inhibitor	molregno	1421736	CC(C)CC(C(=O)O)c1cc(cc(c1)c2ccc(cc2)C(F)(F)F)C3CCCC(N3Cc4ccc(cc4)C(F)(F)F)C(F)(F)F	8743	1
1421737	predicted	4.55806616237	3.01402844073748	inhibitor	molregno	1421737	CC(C)CCN1C(CCCC1C(F)(F)F)c2cc(cc(c2)c3ccc(cc3)C(F)(F)F)C(CC(C)C)C(=O)O	8743	1
56741	predicted	4.40275	3.01349214505331	inhibitor	molregno	56741	CCc1cccc(C(C)C)c1NC(=O)c2cccc(N)c2	2288	1
1487482	predicted	4.6608864444601	3.01334880015742	inhibitor	molregno	1487482	COP1(=S)Oc2ccc(Br)cc2CN1CC(C)C	8957	1
264243	predicted	4.35313438249472	3.01118325252794	inhibitor	molregno	264243	OC(=O)c1cc(I)c(c(I)c1)c2cc(I)c(O)c(I)c2	959	1
2078396	predicted	4.33425	3.01057921565789	inhibitor	molregno	2078396	CCOC(=O)[C@@]1(Cc2ccccc2)C[C@@H]1c3ccccc3	11484	1
1920351	predicted	4.29253491229497	3.01045690780674	inhibitor	molregno	1920351	Cc1cccnc1N2CC3(CCN(Cc4cccnc4)C3)C2.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10347	1
131495	predicted	4.41541743837903	3.01023998950907	inhibitor	molregno	131495	CC\C(=C\c1ccc(OCC(=O)O)c(OC)c1)\[N+](=O)[O-]	1277	1
1909108	predicted	4.60775	3.00958114245393	inhibitor	molregno	1909108	CN(C)c1cc(CNC(=O)Nc2nccs2)ccn1	2173	1
1517436	predicted	4.33425	3.00948737807987	inhibitor	molregno	1517436	O=C(Cc1ccccc1)NCC(=O)N2CCN(Cc3ccccc3)CC2	9093	1
1351296	predicted	4.43275	3.00923475297374	inhibitor	molregno	1351296	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)N(C)c2cc(N)ncn2)c1F	8581	1
1549531	predicted	4.30325	3.00905125840651	inhibitor	molregno	1549531	Cl.CCCCN[C@H]1CCCCC[C@H]1O	8450	1
48866	predicted	5.492	3.00896240904878	inhibitor	molregno	48866	Oc1c(C(=O)Nc2nccs2)c(nc3c(cccc13)C(F)(F)F)c4ccccc4	1873	1
56406	predicted	4.95283333333333	3.00896240904878	inhibitor	molregno	56406	CN\C(=N/C)\NCc1cccc(I)c1	462	1
56403	predicted	4.95283333333333	3.00896240904878	inhibitor	molregno	56403	CN\C(=N/C)\NCc1ccc(I)cc1	462	1
93842	predicted	4.37648859261804	3.00890534325139	inhibitor	molregno	93842	COc1cccc(OC)c1OC(=O)C(CN2CCCOCC2)N3CCCOCC3	747	1
1069329	predicted	4.62543110719318	3.00862356645668	inhibitor	molregno	1069329	COc1ccc(cc1OC)c2csc(Nc3ccccc3)n2	7163	1
1909925	predicted	4.7585	3.00822871698736	inhibitor	molregno	1909925	CC(N1CCN(Cc2cccc(F)c2F)CC1)c3onc(n3)C4CC4	10697	1
1884025	predicted	4.35725066962833	3.00742915528467	inhibitor	molregno	1884025	CCN(CC)CCCN1CCC(CC1)NC(=O)OC(C)(C)C	7195	1
205287	predicted	4.33425	3.00606152049881	inhibitor	molregno	205287	CCN1CCCN(CC)CCN(Cc2ccc(CN3CCCN(CC)CCN(CC)CCCN(CC)CC3)cc2)CCCN(CC)CC1	187	1
162709	predicted	5.2120594734352	3.00553551657646	inhibitor	molregno	162709	CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCC(=O)N	2304	1
263159	predicted	4.33425	3.00436480540245	inhibitor	molregno	263159	C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2142	1
263632	predicted	4.33425	3.00436480540245	inhibitor	molregno	263632	CC(CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2142	1
263164	predicted	4.33425	3.00436480540245	inhibitor	molregno	263164	CC(CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2142	1
1867612	predicted	4.66801460192002	3.00418804434548	inhibitor	molregno	1867612	Cc1nc(n[nH]1)C2CCN(CC2)S(=O)(=O)c3ccc4CCCc4c3	10390	1
592059	predicted	4.31920532420874	3.00347636416235	inhibitor	molregno	592059	Cc1ncc([N+](=O)[O-])n1CCOc2c(Cl)cc(Cl)cc2C(=O)O	4172	1
1861503	predicted	4.36792464347437	3.00304567222646	inhibitor	molregno	1861503	CCN1CCC2(CC1)NC(=O)c3cc(Br)ccc3n4nnnc24	9944	1
594582	predicted	4.94291026640342	3.00264657031886	inhibitor	molregno	594582	Ic1c(I)c(I)c2NC(=O)Nc2c1I	4163	1
1880946	predicted	4.41573500216801	3.00250462264019	inhibitor	molregno	1880946	COCC1CCCN(C1)C(=O)c2ccccc2NCc3cccnc3	10674	1
1726364	predicted	4.47068540705996	3.00105467576865	inhibitor	molregno	1726364	CC(=CCC\C(=C\CC\C(=C\CSCCS)\C)\C)C	9587	1
330579	predicted	4.70825	3.00096300289515	inhibitor	molregno	330579	COc1ccc(cc1)c2cc(nc(N)n2)c3ccc(O)cc3	2556	1
181748	predicted	4.3411136235841	3.00077802017415	inhibitor	molregno	181748	CC(C)N1CCCc2cc(ccc12)\C(=C\C=C\C(=C\C(=O)O)\C)\C	2077	1
210231	predicted	4.3975662575842	3.00048902979731	inhibitor	molregno	210231	OC(=O)COc1cccc(c1)c2ocnc2c3nnc(c4ccccc4)n3c5ccccc5	2246	1
623500	predicted	4.6915	3.00048902979731	inhibitor	molregno	623500	Fc1cccc(F)c1\C=C\2/CC\C(=C/c3c(F)cccc3F)\C2=O	4314	1
1283125	predicted	4.42004006660086	2.99981239231723	inhibitor	molregno	1283125	ONC(=O)[C@@H]1CCCN1Cc2ccc(cc2)c3ccccc3	8067	1
1243053	predicted	4.29035407570063	2.99861899103192	inhibitor	molregno	1243053	Cc1[nH]c(SCC(=O)Nc2cc(cc(c2)C(=O)N)C(=O)N)nc1Cc3ccccc3	7823	1
263182	predicted	4.717	2.99845125389392	inhibitor	molregno	263182	OCCCNCC(O)c1ccc(O)c(O)c1.OP(=O)(O)O	1167	1
263182	predicted	4.717	2.99845125389392	inhibitor	molregno	263182	OCCCNCC(O)c1ccc(O)c(O)c1.OP(=O)(O)O	1167	1
431521	predicted	5.2151805470815	2.99780632425072	inhibitor	molregno	431521	C=CC(=O)c1cccs1	3250	1
341761	predicted	4.52950066962833	2.99766108340878	inhibitor	molregno	341761	COc1ccc2cc3c4cc(O)c(O)cc4CC[n+]3cc2c1OC	2626	1
341761	predicted	4.52950066962833	2.99766108340878	inhibitor	molregno	341761	COc1ccc2cc3c4cc(O)c(O)cc4CC[n+]3cc2c1OC	2626	1
1896095	predicted	4.29675	2.9975976250823	inhibitor	molregno	1896095	COc1ccc(CN2C(=O)NN=C2Cc3c(C)n[nH]c3C)cc1	10478	1
1885240	predicted	5.10900210051617	2.99643036408887	inhibitor	molregno	1885240	CC(N1CCN(CCNS(=O)(=O)C)CC1)c2ccc(Cl)cc2	10175	1
1318928	predicted	4.3408970457431	2.9952248664462	inhibitor	molregno	1318928	CN(Cc1cnc2c(N)nc(N)nc2n1)c3ccc(Cl)cc3	355	1
230378	predicted	5.77125	2.9929613248303	inhibitor	molregno	230378	OC(=O)C1SC(=NN1C(=O)CCS)C2CCCCC2	2033	1
1875417	predicted	4.40025	2.99294774377793	inhibitor	molregno	1875417	CCCN1Cc2ccccc2CC1C(=O)NC	10429	1
1741465	predicted	4.451	2.99222312560659	inhibitor	molregno	1741465	CCc1cc2C(=O)C(=C(C(=O)c2cc1CC)[N+](=O)[O-])O	9667	1
1445994	predicted	4.34434941235771	2.9921492938123	inhibitor	molregno	1445994	Cc1ccc2C(=O)c3c(Nc4cccc(c4)C(=O)O)cc(Br)c(O)c3C(=O)c2c1	8853	1
1491689	predicted	4.52713808428456	2.99212563710078	inhibitor	molregno	1491689	Brc1ccc2OC(=O)C(=Cc2c1)c3nn(cc3C=C4C(=O)NC(=S)NC4=O)c5ccccc5	5549	1
1491687	predicted	4.35525091858822	2.99212563710078	inhibitor	molregno	1491687	Clc1ccc2OC(=O)C(=Cc2c1)c3nn(cc3C=C4C(=O)NC(=S)NC4=O)c5ccccc5	5549	1
1893490	predicted	4.66913111693887	2.99196171033221	inhibitor	molregno	1893490	Cc1cccc(CNC2CN(CCc3cccc(Cl)c3)C(=O)C2)n1	10644	1
1283087	predicted	4.745	2.99183977167371	inhibitor	molregno	1283087	NC(=O)N\N=C\c1cccc(O)c1	8068	1
1283086	predicted	4.745	2.99183977167371	inhibitor	molregno	1283086	NC(=O)N\N=C\c1ccccc1O	8068	1
1283088	predicted	4.745	2.99183977167371	inhibitor	molregno	1283088	NC(=O)N\N=C\c1ccc(O)cc1	8068	1
1874039	predicted	4.39475	2.99125095902892	inhibitor	molregno	1874039	CC(=O)NC1CCN(CC1)c2c(cnc3c(C)cc(F)cc23)C#N	10209	1
409476	predicted	4.44172766210437	2.99051352044313	inhibitor	molregno	409476	Cc1ccc(cc1)S(=O)(=O)NC2=NC(=O)\C(=C\c3ccc(cc3)n4cncn4)\S2	3064	1
376855	predicted	4.41886828325648	2.98967204619847	inhibitor	molregno	376855	Cc1ccccc1NS(=O)(=O)c2ccc(N)cc2	2874	1
1862728	predicted	4.31350066962833	2.98909250102061	inhibitor	molregno	1862728	CCc1nnc(Nc2cc(C)nc(c2)C3CN(CCO3)C(=O)C(C)C)s1	10115	1
1910731	predicted	4.778	2.98835704357435	inhibitor	molregno	1910731	Cn1cnc2CN(Cc3onc(n3)c4ccsc4)CCc12	10194	1
41544	predicted	5.00634167135222	2.98749007953611	inhibitor	molregno	41544	CC(C)(C)C1CSC(SC1)c2ccccc2O	111	1
1489945	predicted	4.47135689766347	2.98680234563461	inhibitor	molregno	1489945	CCS(=O)C(c1ccccc1NS(=O)(=O)C(F)(F)F)c2nc(OC)cc(OC)n2	8972	1
270402	predicted	4.63553801006633	2.9863210171967	inhibitor	molregno	270402	CC(C)(C)c1ccc(Oc2cccc(c2)C3SCC(=O)N3[C@@H](CC(=O)O)C(=O)O)cc1	1249	1
1574630	predicted	4.51703867192686	2.98567403955624	inhibitor	molregno	1574630	COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CC3)cc2)nc(OC)n1	9301	1
435767	predicted	4.34575033481416	2.98544846366129	inhibitor	molregno	435767	CCC(=O)N1CCCC(C1)NC(=O)c2ccccc2	3179	1
1176494	predicted	4.31976022600963	2.98514774855736	inhibitor	molregno	1176494	CC1=C(O)CCC1=O	7653	1
1877973	predicted	4.40245	2.98412170898001	inhibitor	molregno	1877973	COc1ccccc1C2(CNc3ccnc(c3)C(=O)N(C)C)CC2	10216	1
1925137	predicted	4.428	2.98359799885909	inhibitor	molregno	1925137	Cc1csc(NC(=O)c2cc(O)cc(OC3=CNC(=O)NC3=O)c2)n1	10727	1
1868911	predicted	4.6161146631799	2.98344719950248	inhibitor	molregno	1868911	CCN(CC(C)C#N)C(=O)c1cccc(COc2ccc(C)nc2)c1	10566	1
1163397	predicted	4.4340700580495	2.98343625175747	inhibitor	molregno	1163397	CC(=CCC\C(=C\C(=O)Nc1ccc(O)cc1)\C)C	7547	1
1429434	predicted	4.48532526975295	2.98309397612128	inhibitor	molregno	1429434	CC(C)C#C[C@@H](N1CC[C@@H](CC(=O)O)C[C@H]1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F	8815	1
1429427	predicted	4.48532526975295	2.98309397612128	inhibitor	molregno	1429427	CC(C)C#C[C@H](N1CC[C@H](CC(=O)O)C[C@@H]1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F	8815	1
1496080	predicted	4.57017040922797	2.98300715270966	inhibitor	molregno	1496080	CCCCCCCCCCC#CC(=O)C(F)(F)F	9017	1
1323591	predicted	4.8514	2.98299456123889	inhibitor	molregno	1323591	COc1cccc(c1)C(NC23CC4CC(CC(C4)C2)C3)C#N	8178	1
95458	predicted	4.33425	2.98212105370957	inhibitor	molregno	95458	CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(O)CC=C	690	1
2073356	predicted	4.34200010286828	2.98081040139226	inhibitor	molregno	2073356	NCc1ccc(cc1)c2csnn2	11444	1
1741975	predicted	4.4026428896559	2.98009233507758	inhibitor	molregno	1741975	CCCN\C=C\1/NC2CN=C(c3ccccc3)c4cc(Cl)ccc4N2C1=O	9663	1
1523100	predicted	4.3244837453751	2.97849523946128	inhibitor	molregno	1523100	O[C@@H]1C[C@@H](NCC#C)c2ccccc12	9132	1
20892	predicted	4.45502684175569	2.97829435387784	inhibitor	molregno	20892	CCOC(=O)Nc1cccc2C(CN(C)Cc12)c3ccccc3	2014	1
2087939	predicted	4.51916808333535	2.97762802996345	inhibitor	molregno	2087939	Oc1ccccc1NC(=O)c2ccc3ccccc3n2	6614	1
1289135	predicted	4.71292464347437	2.97674297596854	inhibitor	molregno	1289135	Sc1nnc([nH]1)C(c2ccccc2)c3ccccc3	8443	1
1562803	predicted	4.47677755138353	2.97641992846716	inhibitor	molregno	1562803	CCCCCCNC(=S)Nc1ccc(cc1)C(=O)NCC(=O)O	9228	1
1740415	predicted	4.30931994640491	2.97615838467182	inhibitor	molregno	1740415	Cl.CCC[C@]12CCN(CC3CCC3)[C@H](Cc4ccc(O)cc14)[C@@]2(C)O	9419	1
227647	predicted	4.3855594734352	2.97600490223533	inhibitor	molregno	227647	Nc1cccc(c1)[C@H]2[C@@H]3CCCN[C@@H]3c4ccccc24	435	1
227609	predicted	4.3855594734352	2.97600490223533	inhibitor	molregno	227609	Nc1cccc(c1)[C@@H]2[C@@H]3CCCN[C@@H]3c4ccccc24	435	1
1487484	predicted	4.45395267523251	2.97512461960762	inhibitor	molregno	1487484	CCCOP1(=S)Oc2ccc(Br)cc2CN1CC(C)C	8957	1
74873	predicted	4.83125	2.97484442683589	inhibitor	molregno	74873	Cc1ccc(C)c2cc(oc12)c3ccc([nH]3)c4ccc(C(=O)O)c5ccccc45	136	1
598356	predicted	4.48814598276346	2.97450838354573	inhibitor	molregno	598356	CN(Cc1ccccc1)C(=O)CC(=O)Oc2cccc(c2)C(=O)O	4256	1
1310098	predicted	4.53109797677964	2.97424472807764	inhibitor	molregno	1310098	I.CS\C(=[N+](\C)/[O-])\c1ccccc1	8329	1
1609635	predicted	4.28665053115978	2.9742168642986	inhibitor	molregno	1609635	OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c(O)c2	9440	1
1917317	predicted	4.4412317262328	2.97349905635075	inhibitor	molregno	1917317	CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(CCc3ccccc3)C[C@H]12.OC(=O)C(F)(F)F	10348	1
1873285	predicted	4.99575	2.97342721023819	inhibitor	molregno	1873285	NC(=O)C1CCCN(C1)c2ccc(CNc3snc(Cl)c3C#N)cc2	10669	1
1570774	predicted	4.59415545630179	2.97326859224561	inhibitor	molregno	1570774	OC(=O)c1c2CCCCCCc2sc1NC(=O)Nc3ccccc3	9268	1
1896340	predicted	4.33425	2.97271867558441	inhibitor	molregno	1896340	CN1CCN(CCCNCc2cc(O)c3cc(F)ccc3n2)CC1	10516	1
643688	predicted	4.981	2.97256439153037	inhibitor	molregno	643688	CC(=O)Nc1ccc(\C=C\c2ccc(cc2S(=O)(=O)O)N=C=S)c(c1)S(=O)(=O)O	3190	1
1481079	predicted	7.00275	2.97234184727126	inhibitor	molregno	1481079	O=C1C[C@H](S[C@H](C1)c2ccccc2)c3ccccc3	8928	1
1613112	predicted	4.36061492452902	2.97194443304595	inhibitor	molregno	1613112	C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5c(C)cccc5NCc6ccccc6)C(=C[C@@]14C3=O)C)C2(C)C	9453	1
275308	predicted	4.63647379991694	2.97144480350981	inhibitor	molregno	275308	NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)C(O)c2nc3ccccc3s2.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	2023	1
2096136	predicted	4.56321529365335	2.97144445060059	inhibitor	molregno	2096136	NCc1ccccc1Sc2ccc(O)cc2.OC(=O)\C=C/C(=O)O	10158	1
628897	predicted	4.66771860287899	2.96986833571021	inhibitor	molregno	628897	CCCCC1=C(Cl)c2ccc(Cl)cc2P(=O)(OCC)O1	4350	1
84879	predicted	4.69092020942654	2.96972200531529	inhibitor	molregno	84879	Nc1nc(O)c(Br)c(n1)c2ccccc2F	809	1
1867321	predicted	4.36617195685885	2.96892457503071	inhibitor	molregno	1867321	FC(F)(F)CN1CCC(CNc2oc3ccccc3n2)C1	10355	1
48160	predicted	4.53825	2.96741337773199	inhibitor	molregno	48160	COC1=C(C)C(=O)C2=C(C1=O)C(=C)[C@@]3(OC)[C@H]4N[C@H]4CN23	587	1
7250	predicted	4.31142464347437	2.96717489224464	inhibitor	molregno	7250	OC(=O)c1c(O)c(Cl)cc(Cl)c1Cl	1632	1
1866081	predicted	4.37185	2.96535791173315	inhibitor	molregno	1866081	CNC(=O)c1cccc(c1)C2CNCCN2C(=O)c3ccn(C)n3	10121	1
1200182	predicted	4.35397018500648	2.96530448947153	inhibitor	molregno	1200182	Cc1nccn1\C(=N/O)\c2cccnc2Oc3ccccc3	1088	1
1915650	predicted	4.4412317262328	2.96490908236284	inhibitor	molregno	1915650	OC(=O)C(F)(F)F.O=S(=O)(NC[C@]12COC[C@H]1CN(CCc3ccccc3)C2)C4CC4	10154	1
1179012	predicted	4.56291600459795	2.96477168235172	inhibitor	molregno	1179012	OC(=O)c1cc(ccc1O)C#Cc2ccccc2	1632	1
20236	predicted	4.2922415704992	2.96441911512577	inhibitor	molregno	20236	[K+].CN(C1CCCCC1)c2cc(NCc3occc3)c(cc2S(=O)(=O)N)S(=O)(=O)[O-]	677	1
1915627	predicted	4.4412317262328	2.96420349912317	inhibitor	molregno	1915627	CCS(=O)(=O)NC[C@]12COC[C@H]1CN(CCc3ccccc3)C2.OC(=O)C(F)(F)F	10154	1
1523099	predicted	4.3244837453751	2.96344977275445	inhibitor	molregno	1523099	O[C@H]1C[C@@H](NCC#C)c2ccccc12	9132	1
500210	predicted	4.34266866086859	2.96291247772317	inhibitor	molregno	500210	Clc1cccc(Cl)c1C2SCC(=O)N2C3CCC3Br	3448	1
1892701	predicted	4.34568937264017	2.96189949108019	inhibitor	molregno	1892701	CNCC(=O)N[C@H]1CN(C[C@@H]1C2CC2)c3nc(C)c4CCCCc4n3	10545	1
401667	predicted	4.526	2.96165228676051	inhibitor	molregno	401667	CCNc1ccc2C(C(=C(N)Oc2c1)C#N)c3cc(OC)cc(OC)c3	2528	1
1573006	predicted	4.44987912273694	2.96140531738145	inhibitor	molregno	1573006	Fc1ccc(COc2ccccc2C(=O)CC(=O)c3nnn[nH]3)cc1	9293	1
1573008	predicted	4.44987912273694	2.96140531738145	inhibitor	molregno	1573008	Fc1ccc(COc2ccc(cc2)C(=O)CC(=O)c3nnn[nH]3)cc1	9293	1
622481	predicted	4.35165537220799	2.96130617864433	inhibitor	molregno	622481	Oc1cc(cc(c1O)[N+](=O)[O-])c2onc(n2)c3ccc[n+]([O-])c3C(F)(F)F	4311	1
1151673	predicted	5.12176365983353	2.96028683651207	inhibitor	molregno	1151673	CCCCCCCCCc1cccc(O)c1C(=O)O	613	1
1917935	predicted	4.5083094734352	2.95985960048143	inhibitor	molregno	1917935	Cc1nc(CN2CCc3ncnc(C4CC4)c3CC2)cs1.OC(=O)C(F)(F)F	10327	1
1905408	predicted	4.55968540705996	2.95892929103514	inhibitor	molregno	1905408	COc1cc(CNCc2c(C)nn(CC(C)C)c2N(C)C)ccn1	10149	1
175483	predicted	4.49175	2.95814473931167	inhibitor	molregno	175483	COc1cc(ccc1Nc2c3ccccc3nc4ccccc24)C(=O)O	2153	1
1088899	predicted	4.47402534486842	2.95812301004131	inhibitor	molregno	1088899	Cc1cccc(NC(=S)Nc2ccc(cc2)S(=O)(=O)N)c1	7405	1
688707	predicted	4.645	2.95772525673701	inhibitor	molregno	688707	O.Cl.NC(Cc1c[nH]c2ccccc12)C(=O)N	800	1
1325787	predicted	4.29625066962833	2.95694891044528	inhibitor	molregno	1325787	Sc1cc(Cl)c(cc1S(=O)(=O)NC2=NNC(=O)N2c3ccccc3)C(=O)Nc4ccccc4	1620	1
1618487	predicted	4.7215	2.95640661379587	inhibitor	molregno	1618487	O=C1Nc2ccccc2/C/1=C(\C#N)/c3nc4ccccc4[nH]3	734	1
1292382	predicted	4.39051839406941	2.95631780494965	inhibitor	molregno	1292382	CC[S+]1C2=C(CC(C)(C)CC2=O)[N-]c3ccccc13	8303	1
454880	predicted	4.48592537123822	2.95580854035144	inhibitor	molregno	454880	Cc1ccc(N)cc1Nc2nc(c[nH]2)c3ccccc3	3666	1
117154	predicted	4.64364758202128	2.95419656866369	inhibitor	molregno	117154	CN(C(=O)\C=C\c1ccc(O)c(O)c1)c2ccc(cc2)S(=O)(=O)NC3CCCC3	1934	1
1734840	predicted	4.33425	2.95389360129674	inhibitor	molregno	1734840	NCc1noc(n1)c2nn(CCn3ccnc3)c4ccccc24	9637	1
1144997	predicted	4.33425	2.95377566727228	inhibitor	molregno	1144997	CC(C)[C@H](N)C(=O)N1CCC(CC1)c2onc(n2)c3cccs3	7478	1
377634	predicted	4.63307831370959	2.95309946855317	inhibitor	molregno	377634	CNc1ccc(cc1)C#Cc2ccc(OCCOCCF)cc2	2877	1
1915738	predicted	4.76243369300393	2.95274215024156	inhibitor	molregno	1915738	OC(=O)C(F)(F)F.C(N1C[C@@H]2OCCN([C@@H]2C1)c3cnccn3)c4csnn4	10178	1
485061	predicted	4.745	2.95251764823759	inhibitor	molregno	485061	Oc1ccc(\C=C\NC=O)c(O)c1	1322	1
190679	predicted	4.31711161484804	2.95036998550826	inhibitor	molregno	190679	COC(=O)[C@@H](Cc1ccc(O)c(O)c1)N(C)C(=O)\C=C\c2ccc(O)c(O)c2	1734	1
1479793	predicted	4.33275234254916	2.95025800002774	inhibitor	molregno	1479793	CC(C)C1C(N(C=O)C(CC1=O)c2occc2)c3occc3	275	1
1438449	predicted	4.38984941235771	2.94991601950753	inhibitor	molregno	1438449	CCc1ccc(cc1)C(=O)CC(C(C(=O)O)C(=O)O)c2ccc(Cl)cc2	4344	1
1876198	predicted	4.39617239829607	2.94877047038116	inhibitor	molregno	1876198	C(N1CCCCC1Cn2cccn2)c3coc(n3)c4cccs4	10536	1
1613460	predicted	4.486	2.94715739399826	inhibitor	molregno	1613460	CCN(CC)C(=O)C1C(C2c3ccccc3C1c4ccccc24)C(=O)N(CC)CC	9456	1
1738236	predicted	4.46775	2.94646469727226	inhibitor	molregno	1738236	CCC(C)N1C(=O)N(c2ccc3OCOc3c2)c4ncccc14	9651	1
1737744	predicted	4.46775	2.94646469727226	inhibitor	molregno	1737744	CC(C)CN1C(=O)N(c2ccc3OCOc3c2)c4ncccc14	9650	1
2075497	predicted	4.581	2.94572719659735	inhibitor	molregno	2075497	OC(=O)[C@@H]1CSC(N1)c2cccc(Cl)c2Cl	3050	1
1295862	predicted	4.312789666018	2.94447793449252	inhibitor	molregno	1295862	COc1ccc(Nc2nc3ccc(cc3nc2C(=O)O)C(F)(F)F)cc1	8098	1
1307737	predicted	4.312789666018	2.94447793449252	inhibitor	molregno	1307737	COc1ccc(Nc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F)cc1	8098	1
1898309	predicted	4.50675	2.94444500676418	inhibitor	molregno	1898309	CCN(Cc1cnc(NCc2ccccc2)nc1)C3CCS(=O)(=O)C3	10229	1
1139121	predicted	4.35220468609862	2.94434307453277	inhibitor	molregno	1139121	CC(=O)Nc1ccc2cc3ccc(NC(=O)CN=[N+]=[N-])cc3nc2c1	7443	1
1875791	predicted	4.95296245607027	2.94398167305217	inhibitor	molregno	1875791	Cc1ccoc1C(=O)NCC(N2CCOCC2)c3ccccc3Cl	6393	1
1915054	predicted	5.13	2.94359075426529	inhibitor	molregno	1915054	OC(=O)c1cc2CCN(CCc2nc1c3ccsc3)C(=O)C4CC4.OC(=O)C(F)(F)F	10488	1
1081020	predicted	4.70516189468704	2.94286290850518	inhibitor	molregno	1081020	Cc1c(\C=N\NC(=O)c2ccc(F)cc2)cnn1C	4997	1
1916069	predicted	4.37314805086087	2.9426113656353	inhibitor	molregno	1916069	CO[C@@H]1CCN(C[C@@H]1Cc2ccccc2)c3nnc(C)s3.OC(=O)C(F)(F)F	10351	1
1916096	predicted	4.37314805086087	2.9426113656353	inhibitor	molregno	1916096	CO[C@H]1CCN(C[C@@H]1Cc2ccccc2)c3nnc(C)s3.OC(=O)C(F)(F)F	10351	1
1326861	predicted	4.73658333333333	2.94231059167997	inhibitor	molregno	1326861	CN1C\C(=C/c2cc(ccc2O)[N+](=O)[O-])\N/C/1=N\C(=O)C	8360	1
1513334	predicted	4.41727159740578	2.94196822828897	inhibitor	molregno	1513334	OC(=O)Cc1c[nH]c2cc(OCCCn3c4ccccc4c5ccccc35)ccc12	9068	1
2074710	predicted	5.32903638391404	2.93820509435387	inhibitor	molregno	2074710	[O-][N+](=O)c1ccc(\C=C\2/OC(=O)C(=C2Cl)Cl)cc1	11474	1
1420201	predicted	4.55806616237	2.9363673143321	inhibitor	molregno	1420201	OC(=O)Cc1ccc(C(N2CCC(CC2)C(F)(F)F)c3ccc(F)cc3)c(c1)c4ccc(F)cc4	7982	1
1841824	predicted	4.329893641884	2.93592723012087	inhibitor	molregno	1841824	Cc1occc1C(=O)NNC(=O)c2cc(Cl)ccc2O	10071	1
1859019	predicted	4.34568937264017	2.93537750078474	inhibitor	molregno	1859019	Cn1cc(CN2CCC3(CC2)COC(COc4ccccn4)C3)cn1	10558	1
1901115	predicted	4.3525	2.93491813732053	inhibitor	molregno	1901115	COCCN1CC2(CCCN(C2)c3ncnc4[nH]cnc34)CCC1=O	10256	1
1323114	predicted	4.28867135362528	2.93351342489241	inhibitor	molregno	1323114	CN1N(C(=O)C(=C1C)C(=O)CSc2nc3ccccc3[nH]2)c4ccccc4	8319	1
2076334	predicted	4.60383446666828	2.93328505131189	inhibitor	molregno	2076334	COc1ccc2C(=O)C=C(Oc2c1)c3occc3	11466	1
1898117	predicted	4.3523646631799	2.93307059758762	inhibitor	molregno	1898117	COc1ccc(C(=O)C2CCCN(C2)c3cnccn3)c(C)c1	10190	1
443701	predicted	4.7355	2.93260263040652	inhibitor	drug	UNCARIC ACID	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@H]2[C@H]1O)C(=O)O	326	1
1888075	predicted	4.40625	2.93254824546529	inhibitor	molregno	1888075	OCCNc1nccc(n1)c2c[nH]nc2c3occc3	10406	1
1120529	predicted	4.43322828469992	2.93181677485328	inhibitor	molregno	1120529	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]34C)[C@@H]2[C@H]1C)C(=O)O	326	1
1857688	predicted	5.04727960238451	2.93139629145565	inhibitor	molregno	1857688	CN(C)c1ncnc2CCN(CCc12)c3ccccc3	10656	1
1139506	predicted	4.36376739638901	2.93086616010712	inhibitor	molregno	1139506	COc1cc(\C=C\C(O)CC(C)O)ccc1O	7428	1
1913407	predicted	4.42513062349072	2.93029991714337	inhibitor	molregno	1913407	Cl.CNC(=O)[C@H](N1CCC[C@H]1C(=O)NC2CCCC2)c3ccccc3F	10383	1
8431	predicted	4.30357789827402	2.92932913492836	inhibitor	molregno	8431	COc1cc(CC(C)NCC#N)c(OC)cc1I	1004	1
1426386	predicted	4.48184052457689	2.92919339159189	inhibitor	molregno	1426386	CCOC(=O)c1ccc([nH]1)C(=O)Oc2ccc(N)cc2	8777	1
1730521	predicted	4.68218396610372	2.92878590600009	inhibitor	molregno	1730521	OC(C[N+]12CCC(CC1)CC2)c3cc(nc(c3)c4ccc(Cl)cc4)c5ccc(Cl)cc5	9613	1
532332	predicted	4.31123311851313	2.92816511508744	inhibitor	molregno	532332	Cc1cccc(C)c1CNc2cccc(c2)c3nc(C)c(C)[nH]3	4223	1
71532	predicted	4.49638959768133	2.92805955572108	inhibitor	drug	7-HYDROXYETODOLAC	CCc1c(O)ccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12	295	1
1906170	predicted	4.30018937264017	2.92759599017592	inhibitor	molregno	1906170	Cc1ccsc1CNCC2CCCN2c3cccnn3	10288	1
1897023	predicted	4.37785602492206	2.9273408160912	inhibitor	molregno	1897023	Cn1cc(Cl)c(CN2CCn3nc(cc3C2)C(=O)N4CCCC4)n1	235	1
685716	predicted	4.33425	2.92692010881942	inhibitor	drug	THIOLACTOMYCIN 6	CC(C)CCCC(C)CC[C@@]1(C)SC(=O)C(=C1O)C	4479	1
77624	predicted	4.50991860363776	2.92645071004536	inhibitor	molregno	77624	CCCCCCC(C)(C)Cc1ccc(C(=O)O)c(O)n1	2022	1
1875545	predicted	4.54022718523608	2.92635737946239	inhibitor	molregno	1875545	CC(C)CCCC(C)NC(=O)c1ccc(OCC(=O)N)cc1	10431	1
1584268	predicted	4.29378928810475	2.92631391055256	inhibitor	molregno	1584268	O=C1NC(=O)[C@@H](N[C@H]1Cc2ccccc2)c3ccccc3	9347	1
376608	predicted	4.28455600464305	2.92266333427309	inhibitor	molregno	376608	CN1C=CC(=O)C(=C1C)Cc2c(Cl)cccc2Cl	2870	1
1828431	predicted	4.81649639915908	2.92232507568197	inhibitor	molregno	1828431	Fc1ccc(SC2CC(=O)N2)cc1F	9992	1
552093	predicted	4.54496968632009	2.92062687794808	inhibitor	molregno	552093	Cl.CC(C)O.C\C(=N/NC(=N)N)\c1ccc(s1)\C(=N\NC(=N)N)\C	2067	1
1891264	predicted	4.9902	2.91875925329625	inhibitor	molregno	1891264	O=C1[C@H]2CC[C@H](CN(C2)c3ncnc4ccsc34)N1CC5CC5	10329	1
2075169	predicted	4.33425	2.91791447041659	inhibitor	molregno	2075169	CC1(C)CCC[C@@]2(C)[C@H]1CCC3=C2CC[C@](C)(C=C)[C@@H]3O	11470	1
461549	predicted	4.33425	2.91791447041659	inhibitor	molregno	461549	C[C@@]1(CO)CCC[C@]2(C)[C@@H]1CCC3=C2CC[C@](C)(C3)C=C	3563	1
196791	predicted	4.442	2.91757107066446	inhibitor	molregno	196791	Oc1ccc(cc1)C(=Cc2ccncc2)c3ccc(O)cc3	2265	1
482535	predicted	4.36166880095892	2.91678340068415	inhibitor	molregno	482535	CC(=C)[C@H]1CCC[C@@]2(C)CCC[C@@](C)(SC#N)[C@@H]12	3472	1
251078	predicted	4.433	2.91660381809928	inhibitor	molregno	251078	CCCc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1	2006	1
500352	predicted	4.33425	2.91660381809928	inhibitor	molregno	500352	ClC1CC(Cl)C1N2C(SCC2=O)c3c(Cl)cccc3Cl	3448	1
1275745	predicted	4.29989522918769	2.91592125597421	inhibitor	molregno	1275745	Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ccccc2C(=O)\C=C\c3cccc(c3)[N+](=O)[O-]	8012	1
1324819	predicted	4.368	2.9153543955604	inhibitor	molregno	1324819	CCc1ccccc1NC(=O)CCc2nnc(S)[nH]2	8214	1
1324906	predicted	4.64025	2.9153543955604	inhibitor	molregno	1324906	Cc1ccnc2Nc3ccccc3C(=O)c12	8290	1
39782	predicted	4.58352432100047	2.91512887349499	inhibitor	molregno	39782	Cc1ccc(Cl)c2C3=C(CSc12)C(=O)C=C(O3)C(=O)O.NCCO	165	1
39782	predicted	4.58352432100047	2.91512887349499	inhibitor	molregno	39782	Cc1ccc(Cl)c2C3=C(CSc12)C(=O)C=C(O3)C(=O)O.NCCO	165	1
1911434	predicted	4.48170638372774	2.91479155855231	inhibitor	molregno	1911434	CS(=O)(=O)N1CCCCCC1C2CCN(CC2)c3ncccn3	10720	1
713244	predicted	4.3405	2.91348195213846	inhibitor	molregno	713244	Cc1ccc(cc1)C2=NNC(=S)N2c3c(C)cccc3C	4603	1
250359	predicted	4.313	2.91305830007922	inhibitor	molregno	250359	Nc1ccc(cc1)N(CCF)CCF	1299	1
325846	predicted	4.5655	2.91162378832712	inhibitor	molregno	325846	Nc1ccc(C(=O)c2ccccc2)c(N)n1	2520	1
1915449	predicted	4.561	2.91154123107967	inhibitor	molregno	1915449	CN(C)Cc1nn(C)c2CN(CCc12)C(=O)c3cnccn3.OC(=O)C(F)(F)F	10489	1
1752250	predicted	4.33525	2.91108775132127	inhibitor	molregno	1752250	Clc1ccc(NNC2=CC(=O)NC(=O)N2)cc1Cl	8089	1
1920310	predicted	4.54521218740409	2.91072809242013	inhibitor	molregno	1920310	CCc1oc(CN2CCN(C)c3ncccc3C2)cc1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10372	1
1897991	predicted	4.45955	2.90982214610343	inhibitor	molregno	1897991	Cc1cc(CN2CCCC2)cc(Oc3ccc4OC(CN)Cc4c3)c1	10187	1
2080958	predicted	5.1115	2.90976898131537	inhibitor	molregno	2080958	O=C(NCc1ccccc1)c2ccc3ccccc3c2	11511	1
1309446	predicted	4.33425	2.90856088359308	inhibitor	molregno	1309446	OC(=O)c1cccc(c1)S(=O)(=O)NN2C(SCC2=O)c3ccc(Cl)cc3Cl	8417	1
1919081	predicted	4.29253491229497	2.90823725747264	inhibitor	molregno	1919081	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.Fc1ccc(CN2CCC3(CC2)CC(CO3)c4cccnc4)cc1	10268	1
522479	predicted	5.07476531584793	2.90766607019003	inhibitor	molregno	522479	COCCOCCOc1c(O)ccc(C(=O)Oc2cc(cc(O)c2O)C(=O)O)c1O	3440	1
522478	predicted	5.07476531584793	2.90766607019003	inhibitor	molregno	522478	COCCOCCOc1c(O)c(O)ccc1C(=O)Oc2cc(cc(O)c2O)C(=O)O	3440	1
1888419	predicted	4.2985	2.90647927947473	inhibitor	molregno	1888419	CCCC(Cn1cnc(c2ccccc2)c1c3cncn3CC)N(C)C	10475	1
1539263	predicted	4.55597839866224	2.90647927947473	inhibitor	molregno	1539263	[O-][N+](=O)c1ccc(NN=CC2CCCCCC2)c(c1)[N+](=O)[O-]	9171	1
1290195	predicted	4.56975	2.90647927947473	inhibitor	molregno	1290195	COc1ccccc1S(=O)Nc2ccccc2	8313	1
1470150	predicted	4.623556982459	2.90607915859892	inhibitor	molregno	1470150	CSC(=S)C1SC2=NC(=S)SC(=S)N2C1=O	8888	1
22945	predicted	4.29523500216801	2.90551094313043	inhibitor	molregno	22945	CC(C)(CCCOc1ccc(CCc2ccccc2)cc1)C(=O)O	2075	1
119076	predicted	4.36088838149203	2.90551094313043	inhibitor	molregno	119076	CC(C)CCSc1ccc(cc1)\C(=C\c2ccc(cc2)C(=O)O)\C	1591	1
1869744	predicted	4.296	2.90551094313043	inhibitor	molregno	1869744	CS(=O)(=O)CCCNc1cccc(COC2CCCCC2)c1	10127	1
475825	predicted	4.28850066962833	2.9051265608923	inhibitor	molregno	475825	COc1ccc2nc(Nc3nc(O)c4cc(ccc4n3)[N+](=O)[O-])nc(C)c2c1	3651	1
684189	predicted	4.60096968632008	2.90457481492295	inhibitor	molregno	684189	OC(=O)c1sc(cc1C2=CC(=O)NN=C2c3ccccc3)c4ccccc4	4465	1
1752933	predicted	5.383	2.90432735257589	inhibitor	molregno	1752933	OC(=O)c1cc(cc(Br)c1O)n2c3CCCCc3cc2c4ccccc4	9677	1
1738822	predicted	4.43046529365335	2.90396472473867	inhibitor	molregno	1738822	Cc1cccc(C)c1NC(=O)\N=C\2/CCCN2Cc3ccccc3	9657	1
77595	predicted	4.54497824053376	2.90396472473866	inhibitor	molregno	77595	CCCCCCC(C)(C)c1ccc(C(=O)O)c(O)n1	2022	1
1075245	predicted	4.34525580367635	2.90360057027551	inhibitor	molregno	1075245	CCCCCCCCc1ccc(OCC(Cn2ccc3cc(ccc23)C(=O)O)NC(=O)Oc4ccc(Cl)cc4)cc1	7184	1
1075249	predicted	4.34525580367635	2.90360057027551	inhibitor	molregno	1075249	CCCCCCCCc1ccc(OCC(Cn2ccc3cc(ccc23)C(=O)O)NC(=O)Oc4ccccc4Cl)cc1	7184	1
1294465	predicted	4.43230149879548	2.90270446149246	inhibitor	molregno	1294465	Cc1cc(OCC(O)CO)ccc1Cl	8245	1
22939	predicted	4.3573524278938	2.90211579579156	inhibitor	molregno	22939	Oc1ccc2[nH]c(cc2c1)C(=O)Nc3ccccc3	1813	1
1288632	predicted	4.2970227997193	2.90203159923969	inhibitor	molregno	1288632	CSC(=S)Nc1cccc(C)n1	8401	1
1319173	predicted	4.51697499298135	2.90181866506536	inhibitor	molregno	1319173	NC1=C(C(=O)O)c2ccc(cc2C(=O)N1c3nc4ccccc4s3)[N+](=O)[O-]	8108	1
2094861	predicted	5.12300033481416	2.90045489995543	inhibitor	molregno	2094861	COc1cc(OC)cc(\C=C\c2ccccc2OC)c1	2665	1
210855	predicted	4.63963211217152	2.90037249240768	inhibitor	molregno	210855	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4c(F)c(F)c(N=[N+]=[N-])c(F)c4F	794	1
1384638	predicted	4.83775	2.89993714105672	inhibitor	molregno	1384638	CN(C)c1cccc2c(cccc12)C(=O)N[C@@H](CO)Cc3ccccc3	960	1
1383829	predicted	4.83775	2.89993714105672	inhibitor	molregno	1383829	CN(C)c1cccc2c(cccc12)C(=O)N[C@H](CO)Cc3ccccc3	960	1
1854477	predicted	4.3699106786431	2.89968262851388	inhibitor	molregno	1854477	CC[C@@]12CN3C[C@@](C)(CN(C1)C3C4=C(C)C(=O)NC(=O)N4)C2=O	7808	1
1568620	predicted	5.586	2.89927985557436	inhibitor	molregno	1568620	Oc1ccc2nc(S)sc2c1	1469	1
1287224	predicted	4.33358438267312	2.89874776536001	inhibitor	molregno	1287224	ClCCN(CCCl)P1(=O)NC(=C(N1)C#N)C#N	8177	1
1908850	predicted	4.33425	2.89861410279377	inhibitor	molregno	1908850	CC1CCN(Cc2ccc(CNC(=O)C3=CC(=O)N(C)C=C3)cc2)CC1	10691	1
1049053	predicted	5.3355	2.8978991946558	inhibitor	molregno	1049053	COc1ccc(CSC2=NCCN2)cc1Cl	5767	1
1378564	predicted	4.36499721406398	2.89606971873718	inhibitor	drug	DICLORALUREA	OC(NC(=O)NC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	9561	1
272806	predicted	4.42642470617885	2.89411981730756	inhibitor	molregno	272806	NCC(O)c1ccc(Br)c(O)c1.OP(=O)(O)O	2174	1
74497	predicted	4.83125	2.89371665395752	inhibitor	molregno	74497	Cc1cc(C)c2oc(cc2c1C)c3ccc([nH]3)c4ccc(C(=O)O)c5ccccc45	136	1
74910	predicted	5.55366808333535	2.89371665395752	inhibitor	molregno	74910	Cc1cc(C)c2oc(cc2c1C)c3ccc([nH]3)c4ccc5cc(ccc5c4)C(=O)O	136	1
74250	predicted	4.83125	2.89371665395752	inhibitor	molregno	74250	Cc1ccc(C)c2cc(oc12)c3ccc([nH]3)c4ccc5cc(ccc5c4)C(=O)O	136	1
1489296	predicted	4.327	2.89331868324726	inhibitor	molregno	1489296	CC(=O)n1cc(CCCC(=O)O)c2ccccc12	8962	1
1866999	predicted	4.44599015075982	2.89254244515152	inhibitor	molregno	1866999	COC1CCN(CC1)c2ccc(NC(=O)C3CC3)cc2C(F)(F)F	10273	1
155930	predicted	4.85275	2.89252345904625	inhibitor	molregno	155930	Cc1nc(N)c2c(C)c(C)[nH]c2n1	1922	1
1902864	predicted	4.33189839997677	2.89118952067199	inhibitor	molregno	1902864	CCc1cnc(N)nc1NCCN2CCCCC2	10336	1
20997	predicted	4.57333157263552	2.89090581166826	inhibitor	molregno	20997	CC(C)c1ccc(cc1)C2CN(C)Cc3c(N)cccc23	2031	1
193981	predicted	4.33425	2.89056600421549	inhibitor	molregno	193981	CCCCCCCCOC(=O)c1cccc(O)c1O	88	1
1179490	predicted	4.35214805086087	2.88998998537071	inhibitor	drug	PAEONENOIDE C	C[C@]1(O)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(=C)CC[C@@]5(CC[C@@]34C)C(=O)O	326	1
1740152	predicted	4.57990647598265	2.88967893196643	inhibitor	molregno	1740152	CCOC(=O)Cc1ccc(cc1)N(CCCl)CCCl	560	1
428632	predicted	4.30766808333535	2.88959665566256	inhibitor	molregno	428632	Oc1c(Br)cc(cc1Br)C(=O)Nc2ccc(NC(=O)c3cc(Br)c(O)c(Br)c3)cc2	2872	1
2072340	predicted	4.41725	2.88929589156456	inhibitor	molregno	2072340	C(NC12CC3CC(CC(C3)C1)C2)c4csc(n4)c5cccs5	11439	1
568865	predicted	4.96947204485089	2.8872599024906	inhibitor	molregno	568865	ONC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)CCc1ccccc1	3994	1
568861	predicted	4.96947204485089	2.8872599024906	inhibitor	molregno	568861	ONC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)c1cccc(Cl)c1	3994	1
569582	predicted	4.96947204485089	2.8872599024906	inhibitor	molregno	569582	ONC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(Cl)cc1	3994	1
568856	predicted	4.34322204485089	2.8872599024906	inhibitor	molregno	568856	Cc1ccccc1C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO	3994	1
2094859	predicted	4.47058105476123	2.88702076720334	inhibitor	molregno	2094859	Cc1ccc(\C=C\c2cc(O)cc(O)c2)cc1	209	1
1225245	predicted	5.89875	2.88672354119348	inhibitor	molregno	1225245	NCC(=O)c1ccc2ccccc2c1	7914	1
1742152	predicted	4.759	2.88600571289019	inhibitor	molregno	1742152	CNC(=O)N[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n2cnc3c(N)nc(Cl)nc23	67	1
1320710	predicted	4.605628904366	2.88594495923624	inhibitor	molregno	1320710	[O-][N+](=O)c1ccc(cc1)C2CC(=O)CC(c3ccc(cc3)[N+](=O)[O-])C24C(=O)NC(=S)NC4=O	8434	1
2089933	predicted	4.74210066962833	2.88519807502099	inhibitor	molregno	2089933	COc1ccc(cc1OC)c2ccccc2	971	1
1962402	predicted	4.55275	2.88495739845568	inhibitor	molregno	1962402	Cc1onc(NS(=O)(=O)c2ccc3ncc(C(=O)N)c(Nc4ccc(C)cc4)c3c2)c1	10809	1
512869	predicted	5.04488052999656	2.88476606302187	inhibitor	drug	DENTATIN A	C[C@@]12C[C@H](O)[C@@H]3[C@H](OC(=O)C3=C)[C@@H]1C(=C)CC[C@H]2O	3347	1
1269197	predicted	4.50263636901552	2.88463912625594	inhibitor	molregno	1269197	CC(C)CCC(N1CCC(F)CC1)c2ccc(CC(=O)O)cc2c3ccc(cc3)C(F)(F)F	7981	1
1909127	predicted	4.45075	2.88430979310107	inhibitor	molregno	1909127	Cc1cn2nc(sc2n1)N3CCCC3Cn4cccn4	10089	1
1904400	predicted	4.93	2.88391107941449	inhibitor	molregno	1904400	CCN(CC1CCOC1)C(=O)c2cc(F)ccc2N3CCN(C)CC3	10593	1
1495813	predicted	4.43373500216801	2.8837212785521	inhibitor	molregno	1495813	CCCCCCCCSC(CCC)C(=O)C(F)(F)F	9012	1
441507	predicted	4.87595532420874	2.88235645429994	inhibitor	molregno	441507	OC(=O)c1cccnc1SCC(=O)Nc2cccc3ccccc23	3225	1
2095646	predicted	4.33425	2.88178470484479	inhibitor	molregno	2095646	C[C@H]1Cn2c([C@@H](O1)c3cccc(C)c3)c(C)c4ccccc24	2586	1
2095628	predicted	4.33425	2.88178470484479	inhibitor	molregno	2095628	C[C@H]1Cn2c([C@H](O1)c3cccc(C)c3)c(C)c4ccccc24	2586	1
16045	predicted	4.46925	2.8816430653892	inhibitor	molregno	16045	OCCN1CCN(CC1)NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F	1188	1
2077707	predicted	5.1115	2.88110642374325	inhibitor	molregno	2077707	Cc1cc(C)n2C(=O)C(=Cc12)c3cccc(c3)[N+](=O)[O-]	11490	1
392068	predicted	4.41766677008617	2.88098467670137	inhibitor	molregno	392068	CSCC[C@H](N1C(=S)S\C(=C/c2ccc(Br)cc2)\C1=O)C(=O)O	2969	1
1489843	predicted	4.32015034451095	2.88078280298119	inhibitor	molregno	1489843	COc1ccc2N3CN(Cc2c1)c4ccc(OC)cc4C3	8424	1
521514	predicted	4.3305314883952	2.87730376548332	inhibitor	molregno	521514	CCSc1nnc(O)n1c2ccccc2	3571	1
63168	predicted	4.5834829612694	2.87589172832827	inhibitor	molregno	63168	CCOC(=O)Nc1cc2OCC(=Nc2c(N)n1)c3ccc(Cl)cc3	937	1
676284	predicted	4.37775	2.87481987661403	inhibitor	molregno	676284	Br.OCCN1C(=N)Sc2ccccc12	4056	1
1861506	predicted	4.33425	2.87431821832419	inhibitor	molregno	1861506	CC(C)N1CCC2(CC1)NC(=O)c3cc(Br)ccc3n4nnnc24	9944	1
1890081	predicted	4.36885271956	2.87431821832419	inhibitor	molregno	1890081	Cc1noc2ncnc(NC(CC(C)(C)C)c3cccnc3)c12	10138	1
1956186	predicted	4.33179116549626	2.87418962759182	inhibitor	molregno	1956186	C[C@H](NC(=O)[C@@H](N)c1cccc(Cl)c1)C(=O)N[C@H]2CC=C[C@H](C3CCCCC3)N(C)C2=O	3337	1
689301	predicted	4.6960299973761	2.8734453739834	inhibitor	molregno	689301	Oc1c(O)c(Cl)c2CN(CCc2c1Cl)C(=O)\C=C\c3ccc(nc3)C(F)(F)F	4500	1
270928	predicted	4.38174186749661	2.87331443528518	inhibitor	molregno	270928	CCc1n[nH]c(CC)c1CCCCCCOc2ccccc2	444	1
284852	predicted	4.64567449646504	2.87315700035105	inhibitor	molregno	284852	OCC(CO)OCn1c(S)nc2c(Cl)c(Cl)ccc12	723	1
284853	predicted	4.64567449646504	2.87315700035105	inhibitor	molregno	284853	OCC(CO)OCn1c(S)nc2c(Cl)cc(Cl)cc12	723	1
1903200	predicted	4.35295638372774	2.87256013246841	inhibitor	molregno	1903200	NC(=O)c1c[nH]nc1NC(=O)c2cccc(Cl)c2	10218	1
1614221	predicted	4.5113474110133	2.87160491527992	inhibitor	molregno	1614221	Oc1ccc(cc1O)C(=O)N\N=C/c2ccc(\C=N\NC(=O)c3ccc(O)c(O)c3)cc2	526	1
1502638	predicted	4.6355	2.8715965515123	inhibitor	molregno	1502638	Cc1c2CCOc2nc3cc(O)ccc13	9043	1
1520526	predicted	4.44746498138522	2.87147082613978	inhibitor	molregno	1520526	OCCOc1ccc2sc(CNc3nncc(n3)c4c(Cl)cccc4Cl)nc2c1	8592	1
2054123	predicted	4.33182799130288	2.87141610168648	inhibitor	molregno	2054123	O\N=C(/COc1ccc2OC(=O)C=Cc2c1)\c3ccccc3	11363	1
56316	predicted	4.37790739610867	2.86990294522889	inhibitor	molregno	56316	CC(C)c1cccc(C)c1NC(=O)c2cccc(N)c2	2288	1
628541	predicted	4.57971304834365	2.86888185724707	inhibitor	molregno	628541	OC(CC(=O)CCCc1ccc(O)c(O)c1)Cc2ccc(O)cc2	4360	1
2077501	predicted	5.68000033481416	2.86732526802596	inhibitor	molregno	2077501	Cc1cc(C)n2C(=O)C(=Cc12)c3ccccc3Cl	11490	1
1122277	predicted	4.30270532420874	2.86445790384483	inhibitor	molregno	1122277	Cl.CS(=O)(=O)C(Cn1ccnc1)c2ccc3ccccc3c2	1357	1
615374	predicted	4.4008106260591	2.86404969166185	inhibitor	molregno	615374	O=C(N1NC(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O)\C(=C/6\SC(=O)\C(=C\7/C(=O)Nc8ccccc78)\N6c9ccccc9)\C#N	4289	1
1865994	predicted	4.44978867192686	2.86231122799288	inhibitor	molregno	1865994	Cn1nc(C2CCN(CC2)C(=O)c3cccs3)c4cccnc14	10119	1
1542984	predicted	4.48738382943515	2.86204846259392	inhibitor	molregno	1542984	C\C=C\1/C2Cc3c(O)c(O)ccc3[C@@]1(N)CC(=C2)C	1864	1
1304497	predicted	4.33425	2.86176735764038	inhibitor	molregno	1304497	I.CC\C(=[N+](/C)\[O-])\SC	8255	1
503406	predicted	4.44383298829806	2.86134287935425	inhibitor	drug	THALICTHUBERINEC	COc1cc(CCN(C)C)c2ccc3cc4OCOc4cc3c2c1OC	3460	1
1757270	predicted	4.43035764682668	2.86113093408924	inhibitor	molregno	1757270	CCCCCCC(O)c1c(O)ccc(O)c1CO	9808	1
369004	predicted	4.30263207738321	2.86084045541059	inhibitor	molregno	369004	CC(=O)NC(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)C(=O)O	2811	1
1902482	predicted	4.41390707617015	2.86084045541059	inhibitor	molregno	1902482	CN(CCO)Cc1nnc(C2CCN(CC2)C3CCCCC3)n1C	10241	1
571371	predicted	4.45990249833877	2.86056531278229	inhibitor	molregno	571371	C1CCc2cc(ccc2C1)c3cn4c5ccccc5nc4[nH]3	4025	1
1963288	predicted	4.5535817438648	2.8594708942913	inhibitor	molregno	1963288	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C(=O)O	326	1
228611	predicted	4.54975	2.85763017591196	inhibitor	molregno	228611	CCCOC(=O)Cc1cc2OCOc2cc1\C(=N\NC(=O)NC)\c3ccc(N)cc3	442	1
228834	predicted	4.54975	2.85763017591196	inhibitor	molregno	228834	CCCNC(=O)N\N=C(/c1ccc(N)cc1)\c2cc3OCOc3cc2CC(=O)OC	442	1
694396	predicted	4.36297656623924	2.85763017591196	inhibitor	molregno	694396	NC(=N)c1ccc(cc1)c2ccc(s2)c3nc4ccc(cc4[nH]3)C(=N)N	4237	1
241298	predicted	4.28116808333535	2.85745650809849	inhibitor	molregno	241298	C[C@@H](\N=C(/S)\Nc1nc2c(C)cccc2s1)c3cccc4ccccc34	1099	1
241203	predicted	4.28116808333535	2.85745650809849	inhibitor	molregno	241203	C[C@H](\N=C(/S)\Nc1nc2c(C)cccc2s1)c3cccc4ccccc34	1099	1
1872850	predicted	4.55542187754285	2.85745650809849	inhibitor	molregno	1872850	CCNc1cc2CN(CCc2nn1)C(=O)C3Cc4ccccc4S3	10607	1
1906399	predicted	4.77531616237	2.85745650809849	inhibitor	molregno	1906399	CCNc1cc2CN(CCc2nn1)C(=O)c3cccc(CSC)c3	10709	1
273740	predicted	4.33425	2.85745650809849	inhibitor	molregno	273740	CCCCCCCCNc1cccc(c1)S(=O)(=O)C=C	626	1
1169421	predicted	4.627435884818	2.85692781207071	inhibitor	molregno	1169421	COc1ccc(CNc2ncc([nH]2)c3ccc(cc3)[N+](=O)[O-])cc1	7564	1
1903731	predicted	4.33425	2.85663549449657	inhibitor	molregno	1903731	CCn1cc(CN2CCCN(CC2)C(=O)CCc3cccs3)cn1	10196	1
136069	predicted	4.3557838845184	2.85614471487829	inhibitor	molregno	136069	O=C1N2CCSC2(c3ccc[nH]3)c4ccccc14	1587	1
1200937	predicted	4.37495430629993	2.85590527459844	inhibitor	molregno	1200937	Fc1cccc(c1)c2occ(CNCCC3=CCCCC3)n2	7729	1
165555	predicted	4.910125	2.85492518110761	inhibitor	molregno	165555	CSC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2N=C1S	558	1
1789838	predicted	4.81578045278253	2.853522073574	inhibitor	molregno	1789838	Oc1ccc(Cl)cc1\C=N\Nc2ccccc2	1061	1
1301811	predicted	4.33425	2.85328963194492	inhibitor	molregno	1301811	[Cl-].Clc1ccc(Cl)c2[s+]snc12	8189	1
594348	predicted	4.31520599383707	2.85235802908338	inhibitor	molregno	594348	c1ccc(cc1)c2nc(c3ccccc3)n(n2)c4ccccc4	4162	1
700973	predicted	4.80320313976593	2.85134774598085	inhibitor	molregno	700973	CN(C)c1ccc(\C=C\c2cccc[n+]2C)cc1.Cc3ccc(cc3)S(=O)(=O)[O-]	4530	1
700973	predicted	4.80320313976593	2.85134774598085	inhibitor	molregno	700973	CN(C)c1ccc(\C=C\c2cccc[n+]2C)cc1.Cc3ccc(cc3)S(=O)(=O)[O-]	4530	1
1162085	predicted	4.35828491229497	2.85079345940563	inhibitor	molregno	1162085	OC1=C(Oc2cc(O)ccc2C1=O)c3cccc(O)c3	1072	1
381679	predicted	4.645	2.85011188841802	inhibitor	molregno	381679	N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N	800	1
1871836	predicted	4.53688579870289	2.84682891839984	inhibitor	molregno	1871836	NC(=O)C(Nc1ccc(Cl)cc1)c2ccc(F)cc2	10464	1
1906990	predicted	4.75846245607028	2.84644940193768	inhibitor	molregno	1906990	Cc1cc(C)n(n1)C2CCCN(C2)C(=O)CCOc3ccccc3F	10693	1
1894272	predicted	5.262	2.84531765003555	inhibitor	molregno	1894272	CCCN(Cc1ccc(OC)nc1)Cc2ccccc2OC	10185	1
705998	predicted	4.52770638372774	2.84360708364219	inhibitor	molregno	705998	Cc1cc(\C=C(/C#N)\C(=O)c2ccc(O)c(O)c2)ccc1O	4556	1
1911995	predicted	4.42905348220581	2.84249502289465	inhibitor	molregno	1911995	O=C(CCN1CCCN(CC1)c2nccs2)Nc3ccccc3	3434	1
484066	predicted	4.36705881613738	2.84195840886544	inhibitor	molregno	484066	[K+].C[C@@]1(CO)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC4	147	1
484070	predicted	4.36705881613738	2.84195840886544	inhibitor	molregno	484070	[K+].C[C@@]1(COC(=O)CCC(=O)[O-])CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC4	147	1
1870365	predicted	4.52621245607028	2.84144049843655	inhibitor	molregno	1870365	NC(=O)C1Cc2ccccc2CN1CCC(=O)N3CCc4ccccc34	10207	1
1863278	predicted	4.46125	2.84054892725884	inhibitor	molregno	1863278	Nc1cc(ccn1)c2c[nH]nc2C3CCCCN3C(=O)C4CCCC4	10237	1
1738926	predicted	4.31698500216801	2.8403205520441	inhibitor	molregno	1738926	Sc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12	9680	1
71544	predicted	4.38842412000797	2.83935017221041	inhibitor	molregno	71544	CN(C)C#Cc1cc(CO)cc(Br)c1c2ccc(O)cc2	557	1
1491429	predicted	4.46318975608028	2.83920107307618	inhibitor	molregno	1491429	Clc1ccc(cc1)c2cc(c3C(=O)NC=Nc3n2)c4c([nH]c5ccc(Cl)cc45)c6ccccc6	6631	1
1444368	predicted	4.34848500216801	2.83895439342399	inhibitor	molregno	1444368	OC(=O)CCc1ccccc1N=Nc2ccc(cc2)C(=O)O	8868	1
1322301	predicted	4.33425	2.83869705762042	inhibitor	molregno	1322301	[Cl-].FC(F)(F)c1cccc2ns[s+]c12	8396	1
1480768	predicted	4.81159482617914	2.8381155008668	inhibitor	molregno	1480768	Nc1ccc(cc1)c2[nH]c3ccccc3c2C=O	7973	1
1500988	predicted	4.35475	2.83611532027497	inhibitor	molregno	1500988	COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccc(Cl)cc5Cl	9031	1
1500991	predicted	4.35475	2.83611532027497	inhibitor	molregno	1500991	COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5cccc(Br)c5	9031	1
1864672	predicted	4.298	2.83573074406725	inhibitor	molregno	1864672	Cc1nc2ccc(cc2[nH]1)C(=O)N3CCC(COc4ccccn4)CC3	10458	1
1420235	predicted	4.67064818190293	2.8354760452209	inhibitor	molregno	1420235	CC(C(=O)O)c1ccc(C(N2CCCCC2)c3ccc(F)cc3)c(c1)c4ccc(cc4)C(F)(F)F	7982	1
1420220	predicted	4.44683201953294	2.8354760452209	inhibitor	molregno	1420220	CC1CCN(CC1)C(c2ccc(F)cc2)c3ccc(CC(=O)O)cc3c4ccc(cc4)C(F)(F)F	7982	1
83208	predicted	4.68987902763341	2.8354760452209	inhibitor	molregno	83208	Nc1nc(O)c(Br)c(n1)c2ccc(Cl)cc2	869	1
84255	predicted	4.68987902763341	2.8354760452209	inhibitor	molregno	84255	Nc1nc(O)c(Br)c(n1)c2cccc(Cl)c2	809	1
84013	predicted	4.85547020942654	2.8354760452209	inhibitor	molregno	84013	Nc1nc(O)c(Br)c(n1)c2ccccc2Cl	809	1
1289626	predicted	4.435	2.8354760452209	inhibitor	molregno	1289626	NC1=NC2=C(CCCC2)C(S1)c3cccs3	8180	1
1354481	predicted	4.65408541569358	2.83525038210156	inhibitor	molregno	1354481	OCCCCCCCCCOc1ccccn1	8590	1
860585	predicted	4.9311875	2.83498300119188	inhibitor	molregno	860585	COc1cccc(C(N2CCOCC2)c3cc4OCOc4cc3O)c1OC	7043	1
1314123	predicted	4.4675261305507	2.83350124725336	inhibitor	molregno	1314123	Nc1ncnc2c1ccn2CC=C(CO)CO	8268	1
1762735	predicted	4.43059431931515	2.83335979036171	inhibitor	molregno	1762735	CC(C)CC\C=C\C=C\C(=O)Nc1cc(CCC(=O)O)c(O)cc1O	9831	1
377635	predicted	4.9695	2.83321585609637	inhibitor	molregno	377635	CN(C)c1ccc(cc1)C#Cc2ccc(OCCOCCF)cc2	2877	1
1416402	predicted	4.71725	2.83309437148081	inhibitor	molregno	1416402	Nc1[nH]c(C(=O)c2ccccc2)c(c3ccncc3)c1C(=O)NC4CC4	8694	1
642255	predicted	4.41285641597814	2.83308458740493	inhibitor	molregno	642255	O[C@@H](CNc1ccccc1)c2ccccc2	183	1
1740508	predicted	4.3495	2.83184415953774	inhibitor	molregno	1740508	NC(Cc1ccccc1)C(=O)CCl	9672	1
1894512	predicted	4.30968540705996	2.83118762533183	inhibitor	molregno	1894512	CC(CNc1ncnc(C)c1C)N(C)c2ccccc2	10227	1
1269205	predicted	4.78675	2.83012518610614	inhibitor	molregno	1269205	OC(=O)Cc1ccc(C(CCC(F)(F)F)N2CCC(CC2)C(F)(F)F)c(c1)c3ccc(cc3)C(F)(F)F	7981	1
1421738	predicted	4.41209270725055	2.83012518610614	inhibitor	molregno	1421738	CC(C)CC(C(=O)O)c1cc(cc(c1)c2ccc(cc2)C(F)(F)F)C3CCCC(N3C)C(F)(F)F	8743	1
1517420	predicted	4.5	2.82994194042545	inhibitor	molregno	1517420	Clc1ccccc1CN2CCN(CC2)C(=O)CNC(=O)CC34CC5CC(CC(C5)C3)C4	9092	1
1904094	predicted	4.68655927771128	2.82947840566657	inhibitor	molregno	1904094	Brc1ccc(cc1)C(=O)NCCNc2ncccn2	10521	1
1912003	predicted	4.33425	2.82904467321259	inhibitor	molregno	1912003	Cc1ccc(CNC(=O)N2CCN(Cc3ccsc3)CC2)n1C	8009	1
1899496	predicted	4.44683201953293	2.82899633383156	inhibitor	molregno	1899496	COc1ccc(cc1)C2(CC2)C(=O)NCc3c(C)ncc4CNCCc34	10411	1
1827490	predicted	4.34343233158995	2.82777527107996	inhibitor	molregno	1827490	CCCCCCO[C@H]1CNC[C@@H](O)[C@@H]1O	2423	1
319944	predicted	5.45696770352998	2.82721609953625	inhibitor	molregno	319944	Nc1cccc(c1)c2ccc(O)c(c2)C(=O)O	2492	1
1320950	predicted	4.33425	2.82609611910814	inhibitor	molregno	1320950	Cc1cc2C(=O)CCC(=O)Nc2c(C#N)c1C	8446	1
1300721	predicted	4.53109797677964	2.82574690269679	inhibitor	molregno	1300721	CC1(C)CCN2C(=O)C34CCCC3CC12S4	507	1
1743798	predicted	4.33743937264017	2.82567883577616	inhibitor	molregno	1743798	CN(CC#C)N=Nc1nc[nH]c1C(=O)N	9661	1
406679	predicted	4.33425	2.82543807099472	inhibitor	molregno	406679	COc1cc(\C=[N+](\[O-])/C(C)(C)C)ccc1O	3094	1
1584320	predicted	4.47775366602077	2.82517601247846	inhibitor	molregno	1584320	OCc1ccc(NC(=O)CNC(=O)CCCCCC(=O)OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)cc1	9360	1
1826928	predicted	5.13767464347437	2.825042608341	inhibitor	molregno	1826928	Oc1ccccc1c2ccc(cc2)c3nc4c(O)c(C#N)c(O)nc4[nH]3	76	1
1110003	predicted	4.43250580367635	2.82406048519635	inhibitor	molregno	1110003	CN1c2ccsc2C(=O)C(C(=O)Nc3c(C)cccc3C)S1(=O)=O	7348	1
648950	predicted	4.3909253131027	2.82406048519635	inhibitor	molregno	648950	CCCCC(OC)c1cccc(NC(=O)CCCCl)c1	4434	1
2054118	predicted	4.7364	2.82278335303282	inhibitor	molregno	2054118	O\N=C(/COC1=CC(=O)Oc2ccccc12)\c3ccccc3	11362	1
1337502	predicted	4.45118369300393	2.82266514731371	inhibitor	molregno	1337502	COC(=O)Nc1nc2ccc(cc2[nH]1)S(=O)(=O)NCc3ccccc3F	8504	1
1338687	predicted	4.45118369300393	2.82266514731371	inhibitor	molregno	1338687	COC(=O)Nc1nc2ccc(cc2[nH]1)S(=O)(=O)NCc3cccc(F)c3	8504	1
1784810	predicted	4.43515939325494	2.82252456221451	inhibitor	molregno	1784810	COc1cccc(Nc2ccnc(n2)N3CCN(C)CC3)c1	9900	1
1366755	predicted	4.32721495555209	2.82175190913433	inhibitor	molregno	1366755	Cl.CCCCc1ccc(cc1)c2c[nH]c(N)n2	8633	1
1835324	predicted	4.33425	2.82136505336767	inhibitor	molregno	1835324	CCCCCCCCCCCC(=O)Nc1cccnc1	10036	1
1920767	predicted	4.467	2.82128754914543	inhibitor	molregno	1920767	CC(=C)CN1CCN(Cc2cnc(nc2)c3ccccc3C)CC1.OC(=O)CC(O)(CC(=O)O)C(=O)O	10494	1
1356700	predicted	4.35441550105427	2.82036939581826	inhibitor	molregno	1356700	COc1cc(ccc1O)C2CC(=NN2C(=O)Nc3ccc(O)cc3)c4oc5ccccc5c4	4982	1
138300	predicted	4.80514839997677	2.8199268228344	inhibitor	molregno	138300	C[C@@H](NC(=O)c1ccccc1)C(=O)S[C@H](Cc2ccc(cc2)c3ccccc3)C(=O)O	1740	1
422142	predicted	4.35567135362528	2.81959395645976	inhibitor	molregno	422142	C[C@@H](CCC(=C(C)C)S)[C@@H]1CC[C@@]2(C)[C@H]3CC[C@H]4[C@H](CC[C@@H](O)C4(C)C)C[C@@H]3CC[C@]12C	3165	1
444805	predicted	5.0051481704096	2.81934829734135	inhibitor	molregno	444805	[Cl-].OC(=O)c1ccc(Br)cc1[n+]2ccc3c(c2)[nH]c4ccccc34	3453	1
499239	predicted	4.99471039536854	2.8175344940504	inhibitor	molregno	499239	Cc1cc(cc(C)c1Nc2nc(Nc3ccc(cc3)C#N)nc(NO)c2Br)C#N	3553	1
1911537	predicted	4.5385	2.81637928560866	inhibitor	molregno	1911537	CC(C)c1ncc2CCN(Cc3cccc(c3)C#N)Cc2n1	10721	1
1068689	predicted	4.28925	2.81605857772968	inhibitor	molregno	1068689	FC(F)Oc1cccc(c1)N2CCC[C@@H](C2)NC(=O)C3CC3	7140	1
1895790	predicted	4.64782711925017	2.81592060108453	inhibitor	molregno	1895790	CCc1nccn1CCC(=O)N2CC[C@H]([C@H](O)C2)c3ccc(F)cc3	10262	1
998550	predicted	4.61453867192686	2.81271589473026	inhibitor	molregno	998550	COc1ccc(cc1)C(=O)NCC(N2CCOCC2)c3ccc4OCOc4c3	4944	1
1549329	predicted	4.5611949561082	2.81249377579148	inhibitor	molregno	1549329	COc1c(O)cc(\C=C\c2cc(O)cc3OC(=O)[C@]4([C@@H](Oc5cc(O)cc(O)c45)c6cccc(O)c6)c23)cc1O	8132	1
223108	predicted	4.33425	2.81202642771116	inhibitor	molregno	223108	CC(C)S(=O)(=O)Nc1cccc(c1)C(=O)NCc2ccccc2	993	1
9248	predicted	4.4763315956628	2.81130270541134	inhibitor	molregno	9248	COc1c(Cl)c(O)nc(c1Cl)C(Cl)(Cl)Cl	1863	1
712842	predicted	5.07846017414851	2.81011163503121	inhibitor	molregno	712842	COc1ccc(cc1)N2N=C(\C(=C\c3ccc(cc3)C(=O)O)\C2=O)c4ccccc4	4606	1
51414	predicted	5.08278063169585	2.8101116350312	inhibitor	molregno	51414	CC1(C)C(=O)Nc2cc3[nH]c(nc3cc12)c4cc5ccccc5[nH]4	2247	1
510035	predicted	4.36923008707426	2.81011163503121	inhibitor	molregno	510035	CCCCC[C@@H]1[C@@H](C(=CC=C1C)C=O)c2ccccc2	3358	1
1753740	predicted	4.33425	2.80958819765391	inhibitor	molregno	1753740	COc1ccc2c(CCc3c4CCC(C)(C)c4ccc23)c1	9754	1
57283	predicted	4.533	2.80888053897824	inhibitor	molregno	57283	COc1ccc(cc1)C(=O)c2cc(N)ccc2N3CCC(C)CC3	432	1
1428246	predicted	4.34568937264017	2.80858839471181	inhibitor	molregno	1428246	CCCCCCC1SC(=O)c2ccccc12	8795	1
1942273	predicted	4.74439550989576	2.8042302624459	inhibitor	molregno	1942273	C\C=C\c1ccc(cc1)[C@@H]2[C@@H]3CN(Cc4ccc5OCOc5c4)C[C@H]2N3	10740	1
616507	predicted	4.79912867877605	2.80278364538267	inhibitor	molregno	616507	OC(=O)c1cccc(Cc2ccc3ccn(Cc4cccc(c4)C(=O)O)c3c2)c1	4259	1
1314007	predicted	4.43860840729606	2.80121509799933	inhibitor	molregno	1314007	OC(c1ccc(NCc2cc(O)ccc2O)cc1)C(F)(F)F	8204	1
1908125	predicted	4.317	2.80091571819372	inhibitor	molregno	1908125	Cc1ccc(cc1F)C(=O)N2CCC(CC2)c3n[nH]c(n3)C4CC4	10678	1
488712	predicted	4.30843941185613	2.80079203291956	inhibitor	molregno	488712	OC(=O)c1ccc2[nH]c(cc2c1)c3ccccc3	3730	1
546520	predicted	4.4220606786431	2.80057560527733	inhibitor	molregno	546520	Cl.CN1CCN(CC1)C(=O)c2cc3c(cn2)sc4ccccc34	1382	1
2082726	predicted	5.79175	2.79831482783025	inhibitor	molregno	2082726	CC(C)COc1cc(C=O)cc(c1)c2c(C)onc2C	11541	1
289352	predicted	4.60875	2.7976700104513	inhibitor	molregno	289352	O=S(=O)(NCc1ccccc1)NS(=O)(=O)NCc2ccccc2	1683	1
1473643	predicted	4.33503959456395	2.7973978278664	inhibitor	molregno	1473643	Sc1nnc(c2cccc3ccccc23)n1NC(=O)c4cccc(Cl)c4	8893	1
1963289	predicted	4.51317868255672	2.79523273082241	inhibitor	molregno	1963289	CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)[C@H](OC(=O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O	147	1
1891482	predicted	4.3735	2.79364283371946	inhibitor	molregno	1891482	CCc1ncc(CN2CCOC(Cc3cccc(F)c3)C2)cn1	10373	1
1305861	predicted	4.33425	2.79340145132872	inhibitor	molregno	1305861	Brc1scc2C(=O)C=Cc12	8101	1
1274713	predicted	4.38111401611453	2.79290062744829	inhibitor	molregno	1274713	CCNC(=O)c1cc2cc(ccc2[nH]1)C(=O)N	8011	1
401529	predicted	5.14303491229497	2.79278210868029	inhibitor	molregno	401529	OC1=C(C(C2=C(O)c3ccc(O)cc3OC2=O)c4ccccc4)C(=O)Oc5cc(O)ccc15	221	1
1351519	predicted	5.31104908451697	2.79273672163429	inhibitor	molregno	1351519	OC1=C(C(=O)Oc2ccccc12)c3csc(Nc4ccc(cc4)[N+](=O)[O-])n3	4489	1
1893566	predicted	4.33425	2.79224769100257	inhibitor	molregno	1893566	CNS(=O)(=O)c1ccc(CN2CCC(CC2)c3ccncc3)cc1	10645	1
2072950	predicted	4.36278867192686	2.79121755295572	inhibitor	molregno	2072950	CO[N+]1=C(Nc2ccc(NC(=O)c3ccc(NC4=[N+](CCN4)OC)cc3)cc2)NCC1	11451	1
1326436	predicted	4.32875	2.79082884866794	inhibitor	molregno	1326436	Oc1nc2ccccc2n1C(=O)c3c(F)c(F)c(F)c(F)c3F	1578	1
1314716	predicted	4.3293878103792	2.79043403066731	inhibitor	molregno	1314716	CC1C(O)C2C(O)C(C)C(OC2=O)C(C)(O)\C=C/C=C(C)C(=O)Nc3c(C)c(OC(=O)C)c4C5=C(OCOC5=C(C)C(=O)c4c3O)\C(=C\C(C)(O)C1O)\C	8210	1
48619	predicted	4.43425	2.78984292256112	inhibitor	molregno	48619	CSc1nc(O)c2nc(N)nc2n1Cc3ccccc3	128	1
1316550	predicted	5.025	2.78843297109258	inhibitor	molregno	1316550	Sc1nnc2NC(=O)C3(Nn12)c4ccccc4c5ccccc35	8096	1
439584	predicted	5.25875925650924	2.78820108942521	inhibitor	molregno	439584	CC1=C(Br)C(=O)Oc2c1ccc(O)c2[N+](=O)[O-]	3212	1
1882645	predicted	4.72775	2.78816311147527	inhibitor	molregno	1882645	Cn1c(SCC(=O)NC(C)(C#N)C2CC2)nc3ccccc13	10364	1
1269204	predicted	5.12639703424652	2.78786218522538	inhibitor	molregno	1269204	OC(=O)Cc1ccc(CN2CCC(CC2)C(F)(F)F)c(c1)c3ccc(cc3)C(F)(F)F	7982	1
1747537	predicted	4.85275	2.78650652040697	inhibitor	molregno	1747537	Cc1cc(cnc1N)c2cccc(N)c2	9727	1
1356163	predicted	4.33425	2.78634237289656	inhibitor	molregno	1356163	OC(=O)CCN1C(=S)S\C(=C/C2=COc3c(Cl)cc(Cl)cc3C2=O)\C1=O	3770	1
1291677	predicted	4.57531552630622	2.78619958177531	inhibitor	molregno	1291677	Cc1ccc(NNC2=CC(=O)NC(=O)N2)cc1Cl	8089	1
1752075	predicted	4.36733742350104	2.78593026563658	inhibitor	molregno	1752075	Cl.CCC1CCC(C)N(CCCNc2c3ccccc3nc4c2c(C)nn4C)C1	9765	1
270278	predicted	4.8935	2.78490079598873	inhibitor	molregno	270278	CCCCc1nccn1Cc2ccc3[nH]c(cc3c2)c4ccccc4C(=O)O	2253	1
1209686	predicted	4.68075	2.78244658818131	inhibitor	molregno	1209686	COc1cc(CN(C(=O)c2ccccc2Br)c3ccccn3)cc(OC)c1OC	7786	1
1301484	predicted	4.46990753020276	2.78223770062817	inhibitor	molregno	1301484	CC(C)(C)C(=O)C(C(=O)C(C)(C)C)C(=O)C(C)(C)C	8228	1
406554	predicted	4.34316666666667	2.78210314988658	inhibitor	molregno	406554	CC1(C)CC(=O)c2cc(c3ccccc3)n(C(CS)C(=O)O)c2C1	3098	1
595946	predicted	4.33425	2.78205331204745	inhibitor	molregno	595946	C[C@H]1CC2=C([C@H](O)O1)C(=O)c3ccccc3C2=O	4169	1
1298708	predicted	4.48173500216801	2.78192487758482	inhibitor	molregno	1298708	O\N=C/1\CC(NC(=O)C(F)(F)F)c2c(Br)sc(Br)c12	8369	1
1855736	predicted	4.361	2.78172721580278	inhibitor	molregno	1855736	O=C(CNC(=O)c1c[nH]c2ccccc12)NCCCn3ccnc3	10151	1
1821744	predicted	4.33425	2.77964611378897	inhibitor	molregno	1821744	F[C@@H]1C[C@H](N(C1)C(=O)OCc2cnc3ccccc3c2)C(=O)NC[C@@H]4CC(=NO4)Br	1209	1
1861455	predicted	4.71671245607028	2.77892408507587	inhibitor	molregno	1861455	Cc1ccc(Cl)cc1N2CCN(CC(=O)NCc3occc3)CC2	6919	1
1677343	predicted	4.80325	2.77892408507587	inhibitor	molregno	1677343	Cc1cccc(C)c1C(O)c2nc(c[nH]2)c3ccccc3Cl	7864	1
260732	predicted	4.29936702658709	2.77594810537568	inhibitor	molregno	260732	Cc1ccc(CS(=O)(=O)C2=CSC3=NC(C)(C)CN23)cc1	2086	1
1492595	predicted	4.33675	2.77546201369126	inhibitor	molregno	1492595	Oc1ccc(\C=C/c2ccc(cc2)[N+](=O)[O-])cc1	9004	1
2087471	predicted	4.33425	2.77542049985007	inhibitor	molregno	2087471	CC(C)(C)OC(=O)c1ncn2c3ccccc3c(cc12)c4ccccc4	11586	1
193018	predicted	4.29578604041967	2.77425412593794	inhibitor	molregno	193018	CC1(C)NC(C)(C)C(=C1)CNC23CC4CC(CC(C4)C2)C3	2072	1
1868624	predicted	4.34568937264017	2.77278937083674	inhibitor	molregno	1868624	CC(C)(C)OC(=O)N1CCC(CC1)NCc2cnn(c2)C(C)(C)C	10533	1
1874720	predicted	4.34568937264017	2.77278937083674	inhibitor	molregno	1874720	CC(C)n1cc(cn1)S(=O)(=O)N2CCCC(C2)N3CCCCC3	10317	1
1524195	predicted	4.33680629059115	2.77211342776024	inhibitor	molregno	1524195	[I-].C[n+]1ccccc1C#CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)NC2=O	612	1
481902	predicted	4.74494490028372	2.77211342776024	inhibitor	molregno	481902	OC[C@H]1O[C@@H](Oc2c(O)c3C=CC(=O)Oc3c4ccoc24)[C@H](O)[C@@H](O)[C@@H]1O	2631	1
481924	predicted	4.9571875	2.77211342776024	inhibitor	molregno	481924	OC[C@H]1O[C@@H](Oc2c3OC(=O)C=Cc3c(O)c4ccoc24)[C@H](O)[C@@H](O)[C@@H]1O	2631	1
194050	predicted	4.54975	2.77042664289926	inhibitor	molregno	194050	Cc1ccccc1OCC(O)CNCC(=O)Nc2ccc(cc2)C3=NNC(=O)CC3	1880	1
1860690	predicted	4.33425	2.7690607016078	inhibitor	molregno	1860690	O=C1NC(=N[C@@]12CC[C@@H]3CN(CC4CCOCC4)C[C@H]23)c5ccccc5	10224	1
1139392	predicted	5.01325	2.76536976415951	inhibitor	molregno	1139392	Nc1nccn2c(nc(c3cc4ccccc4s3)c12)C5CCC5	7432	1
131737	predicted	5.02586103463228	2.76503350608903	inhibitor	drug	THIOCYANIC ACID	SC#N	1705	1
1061243	predicted	4.41060244098466	2.76337038674678	inhibitor	molregno	1061243	CCCCCCCCCCNc1ncccn1	2376	1
1061242	predicted	4.3909253131027	2.76337038674678	inhibitor	molregno	1061242	CCCCCCCCCNc1ncccn1	2376	1
1781947	predicted	4.53807101336698	2.76274782987779	inhibitor	molregno	1781947	CC(C)C[C@@H](NC(=O)Cn1ccc2cc(ccc12)c3cccc4ccccc34)C(=O)O	9883	1
1311389	predicted	5.15539839997677	2.76219197096045	inhibitor	molregno	1311389	Oc1ccccc1c2nnc(S)[nH]2	8442	1
1784823	predicted	4.38379100976647	2.76155080782469	inhibitor	molregno	1784823	CC(C)C(C(=O)O)n1c(cc(c2occc2)c1c3occc3)c4ccccc4	9902	1
338877	predicted	4.40778883041706	2.76099156029462	inhibitor	molregno	338877	[O-][N+](=O)c1ccc(CNc2ccc3nccnc3c2)cc1	2607	1
1302573	predicted	4.54022718523608	2.75797983564167	inhibitor	molregno	1302573	C1CC(=C(Sc2ccccc2)Sc3ccccc3)C1	8447	1
2080932	predicted	5.25775066962833	2.75797983564168	inhibitor	molregno	2080932	CCCCOc1nc(C)c(C#N)c2ccccc12	11513	1
642899	predicted	4.61375	2.75797983564167	inhibitor	molregno	642899	CC(N)C(=O)Nc1c(F)c(F)c(F)c(F)c1F	735	1
1868034	predicted	4.37366026640342	2.75797983564167	inhibitor	molregno	1868034	OCCNC(=O)Nc1ccc(Br)c(F)c1	10459	1
1752240	predicted	4.69201657119232	2.75697562576804	inhibitor	molregno	1752240	CCCCc1ccc(NNC2=CC(=O)NC(=O)N2)cc1	8089	1
976482	predicted	4.32903693511567	2.75508101838732	inhibitor	molregno	976482	COc1ccc(cc1)N2C(=O)NC(=O)C3=C2NC(=O)C3(NC(=O)c4ccccc4Cl)C(F)(F)F	6945	1
1494159	predicted	4.581	2.75476897622889	inhibitor	molregno	1494159	CC(C)C1(C)CCCc2c(c(N(C)C)c(cc12)[N+](=O)[O-])[N+](=O)[O-]	9013	1
42510	predicted	4.31148008707426	2.75470826660861	inhibitor	molregno	42510	CCCCc1nn(C)c(N)c1C(=O)c2ccccc2Cl	214	1
454882	predicted	5.35759101796465	2.75433807557257	inhibitor	molregno	454882	Cc1ccc(N)cc1Nc2nc(c[nH]2)c3cccnc3	3666	1
615679	predicted	4.28450537492101	2.75364571017256	inhibitor	molregno	615679	Oc1ccc(cc1)\N=C(\Cc2ccc(F)cc2)/c3ccc(O)c(O)c3O	4257	1
1959635	predicted	4.621	2.75283419391907	inhibitor	molregno	1959635	COc1cc(ccc1O)C2=C(O)C(=O)c3cc(O)ccc3O2	1072	1
83884	predicted	4.54363465856567	2.75186397800547	inhibitor	molregno	83884	Nc1nc(O)c(Cl)c(n1)c2cc(F)cc(F)c2	809	1
84108	predicted	4.47507215856567	2.75186397800547	inhibitor	molregno	84108	Nc1nc(O)c(Cl)c(n1)c2cc(F)ccc2F	809	1
1787066	predicted	4.36580927771128	2.75155204678313	inhibitor	molregno	1787066	Cl.CCCCNc1ncc2c(cn([C@@H]3CC[C@@H](O)CC3)c2n1)c4ccc(CN5CCN(C)CC5)cc4	9927	1
340560	predicted	5.7333094734352	2.75045213067466	inhibitor	molregno	340560	C\C(=C/c1cccc2[nH]c(nc12)c3cccc(n3)c4ccc(C)c(C)c4)\C(=O)O	2619	1
402525	predicted	4.69889786313024	2.75010873651718	inhibitor	molregno	402525	OC(=O)c1c(O)cccc1CCc2ccc(O)cc2O	3022	1
402526	predicted	4.56246245607028	2.75010873651718	inhibitor	molregno	402526	OC(=O)c1c(O)cccc1CCc2ccc(O)c(O)c2	3022	1
500420	predicted	4.49225580367635	2.74952503224511	inhibitor	molregno	500420	FC1CC(F)C1N2C(SCC2=O)c3c(Cl)cccc3Cl	3448	1
339093	predicted	4.32704285681567	2.7479247826089	inhibitor	molregno	339093	N\C(=N/N=C/c1ccc(O)c(O)c1O)\c2ccncc2	2608	1
1782859	predicted	4.33128547160979	2.74745669744282	inhibitor	molregno	1782859	Oc1ccc(CCNC(=O)C2=Cc3ccccc3OC2=O)cc1	4376	1
1888745	predicted	4.771	2.74598235981316	inhibitor	molregno	1888745	O=C1NCCCc2[nH]c(nc12)c3onc(n3)C4CCCCC4	10512	1
245818	predicted	4.69301531584792	2.745678162532	inhibitor	molregno	245818	NC(=O)Nc1ccc(cc1)c2cn3c(O)c4ncn(COCCO)c4nc3n2	1240	1
189509	predicted	4.3855594734352	2.74539201611372	inhibitor	molregno	189509	NCCCNC1c2ccccc2CCc3ccccc13	726	1
1420611	predicted	4.5345	2.74402105231047	inhibitor	molregno	1420611	COc1nc(N)nc2c1nnn2C34CC5CC(CC(C5)C3)C4	7553	1
1061244	predicted	4.41060244098466	2.74382804064081	inhibitor	molregno	1061244	CCCCCCCCCCCNc1ncccn1	2376	1
134652	predicted	4.374	2.74329474559841	inhibitor	molregno	134652	CCCN(Cc1ccc(Cl)cc1)c2ccc3nc(N)nc(N)c3n2	1050	1
1839614	predicted	4.3920952706367	2.74238917468198	inhibitor	molregno	1839614	Oc1ccc2c(NC(=N)c3c4cccc(F)c4cn23)c1	10063	1
1614910	predicted	4.40912815077425	2.74160502999025	inhibitor	molregno	1614910	CC1=Nc2ccccc2C(=O)N1C(=S)NC(=O)Nc3nc4ccc(Cl)cc4s3	9466	1
1140393	predicted	4.86653357275927	2.7407938655161	inhibitor	molregno	1140393	[Na+].[Na+].[Na+].CC(C)C1=CC23CCC4C(C)(CCCC4(C)C(=O)[O-])C2CC1C(C3C(=O)[O-])C(=O)[O-]	326	1
1911364	predicted	4.386	2.73956082244227	inhibitor	molregno	1911364	Cn1cc(Cl)cc1C(=O)N2CCN(Cc3ccsc3)CC2	10600	1
1366635	predicted	4.55582295696308	2.73928101561531	inhibitor	molregno	1366635	Fc1ccccc1C(=O)\C=C\c2ccc(C=C3C(=O)NC(=S)NC3=O)cc2	8631	1
1918498	predicted	4.55256812349072	2.73915162352179	inhibitor	molregno	1918498	Cc1onc(C)c1CN2CC[C@@H](OCC3CC3)[C@@H](Cc4ccccc4)C2.OC(=O)C(F)(F)F	10368	1
1172093	predicted	4.42862815077426	2.73900372078285	inhibitor	molregno	1172093	Oc1ccc2ccc(O)c(c3c(O)cc4Oc5cc(O)cc(O)c5C(=O)c4c3O)c2c1	540	1
1576490	predicted	4.33425	2.73771119357442	inhibitor	molregno	1576490	COc1cc(ccc1O)C(=O)c2[nH]c3NC(=O)NC(=O)c3c2c4ccc(O)cc4	9312	1
1317599	predicted	4.42675	2.73759657192221	inhibitor	molregno	1317599	CC1=Nc2ccc(cc2C(=O)N1NS(=O)(=O)c3ccccn3)S(=O)(=O)Nc4ccccn4	8344	1
255603	predicted	4.70075	2.73614755775174	inhibitor	molregno	255603	CCc1ccc2Oc3ncc(cc3C(=O)c2c1)c4nn[nH]n4	535	1
2074719	predicted	6.375	2.73454248924954	inhibitor	molregno	2074719	CCCN1C(=O)C(=C(Cl)/C/1=C\c2ccc(F)cc2)Cl	11471	1
1920762	predicted	4.48125145091909	2.73391989980414	inhibitor	molregno	1920762	Cn1ccnc1CN(Cc2ccccn2)Cc3ccccc3Cl.OC(=O)CC(O)(CC(=O)O)C(=O)O	10422	1
91998	predicted	4.44966026640342	2.73261542545198	inhibitor	molregno	91998	COc1cc(\C=C\C(=O)c2ccc(cc2)N(C)C)cc(OC)c1OC	312	1
1480203	predicted	4.35294621215336	2.73176018448822	inhibitor	molregno	1480203	OC1=C(C(=O)Oc2ccccc12)c3cccc(c3)C4=C(O)c5ccccc5OC4=O	4432	1
2081283	predicted	5.88875	2.7315397393746	inhibitor	molregno	2081283	Clc1ccc2N=CN(C3CCCCC3)C(=O)c2c1	11524	1
1878761	predicted	4.30916808333535	2.73052232324092	inhibitor	molregno	1878761	O=C(Nc1nnc([nH]1)N2CCCCC2)c3cccs3	10360	1
2061798	predicted	4.33425	2.72955318045716	inhibitor	molregno	2061798	C\C\1=C\CC(C)(C)[C@@H]2O[C@H]2C[C@@]3(C)O[C@@H]3C[C@@H]1O	3708	1
580938	predicted	4.51005600308324	2.72799528926113	inhibitor	molregno	580938	OC[C@@]12CO[C@H](N1[C@H](OC2)c3ccc(F)cc3)c4ccc(F)cc4	4072	1
1828613	predicted	4.49617065507051	2.72798111710908	inhibitor	molregno	1828613	C\C(=C/Cc1c(O)cc2C(=O)NCc2c1O)\CC\C=C(/C)\C(=O)O	9996	1
1517776	predicted	4.58176178303736	2.72733745606553	inhibitor	molregno	1517776	CCCCCCCCCCC1=C(C)N(O)C(=CC1=O)C	9094	1
1740796	predicted	4.33425	2.72566514319055	inhibitor	molregno	1740796	Brc1ccc(cc1C#N)C#N	9709	1
2094017	predicted	5.33175	2.72430461903868	inhibitor	molregno	2094017	CN(C)C(=O)Nc1ccc(cc1)c2ccccc2	11659	1
1910793	predicted	5.097	2.72411261218453	inhibitor	molregno	1910793	C(N1CCn2c(C1)nnc2C3CC3)c4csc(n4)C5CCCC5	10100	1
684820	predicted	4.51382952948013	2.72354540815481	inhibitor	molregno	684820	Nc1ncnc2c1ncn2[C@@H]3O[C@H](CI)[C@@H](O)[C@H]3O	67	1
510300	predicted	5.04771529365335	2.72279067869989	inhibitor	molregno	510300	OC(=O)\C=C\C(=O)c1nccc2c3ccccc3[nH]c12	3362	1
678343	predicted	4.3575	2.72248532244837	inhibitor	molregno	678343	Cl.Cc1ccc(NC(=N)N)cc1C	3493	1
401536	predicted	5.483	2.7211622064002	inhibitor	molregno	401536	OC1=C(C(C2=C(O)c3ccccc3OC2=O)c4cccs4)C(=O)Oc5ccccc15	3269	1
1799397	predicted	4.31319621262067	2.72082872440559	inhibitor	molregno	1799397	[I-].CC[N+](C)(CC)CCOCC(O)(c1ccccc1)c2ccccc2	9758	1
617754	predicted	4.42862815077426	2.7204622301027	inhibitor	drug	BUERGERICIC ACID	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O	326	1
617753	predicted	4.42862815077426	2.7204622301027	inhibitor	drug	SERICIC ACID	CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@@H]1O)C(=O)O	326	1
617826	predicted	4.42862815077426	2.7204622301027	inhibitor	molregno	617826	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O	326	1
551457	predicted	4.29765647598265	2.7204622301027	inhibitor	molregno	551457	Cl.Oc1ccc(cc1)C2CNCCc3c2cc(O)c(O)c3C(F)(F)F	19	1
1327755	predicted	5.4565	2.7204622301027	inhibitor	molregno	1327755	Cl.Clc1ccc(CSC2=NCCN2)cc1Cl	5767	1
1172086	predicted	4.42862815077426	2.71972428380729	inhibitor	molregno	1172086	Oc1cc(O)c2C(=O)c3c(O)c(c(O)cc3Oc2c1)c4c(O)ccc5ccccc45	540	1
1286703	predicted	4.3393297273317	2.71972428380729	inhibitor	molregno	1286703	Cl.Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1	87	1
1286703	predicted	4.3393297273317	2.71972428380729	inhibitor	molregno	1286703	Cl.Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1	87	1
1286703	predicted	4.3393297273317	2.71972428380729	inhibitor	molregno	1286703	Cl.Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1	87	1
462875	predicted	4.62823407417544	2.71958569832967	inhibitor	molregno	462875	CC(C)C(C)C(=O)C1=C(O)[C@](O)(CC=C(C)C)C(=O)C(=C1O)CC=C(C)C	3466	1
1448115	predicted	4.7595	2.71913264218175	inhibitor	molregno	1448115	OC(=O)[C@@]1(CCCCCCOc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])CO1	8871	1
1884243	predicted	4.35113500019709	2.71838431605261	inhibitor	molregno	1884243	CC1CCCN(C1)c2ccccc2OCC(=O)NC3CC3	10612	1
404737	predicted	4.33425	2.71364468078964	inhibitor	molregno	404737	CCCCCCCCCOC(=O)c1ccccc1O	88	1
75794	predicted	4.29725	2.71335413770393	inhibitor	molregno	75794	Oc1ccccc1Nc2c3ccccc3nc4ccccc24	1512	1
1178409	predicted	4.3232775	2.71260334471376	inhibitor	molregno	1178409	Fc1ccccc1C(=O)NC(=S)Nc2ccccc2	7655	1
503244	predicted	4.3003057195547	2.71226860129567	inhibitor	drug	OPHIOCERIN C	C[C@@H]1C[C@H](O)[C@@H](O)CO1	3705	1
503242	predicted	4.3003057195547	2.71226860129567	inhibitor	drug	OPHIOCERIN A	C[C@@H]1C[C@@H](O)[C@@H](O)CO1	3705	1
503243	predicted	4.3003057195547	2.71226860129567	inhibitor	drug	OPHIOCERIN B	C[C@@H]1C[C@@H](O)[C@H](O)CO1	3705	1
1548976	predicted	4.62310941203406	2.71118183371397	inhibitor	molregno	1548976	CC\C=C\c1cc2cc[nH]c2c3[C@@H](C)C[C@H](C)c13	8431	1
580967	predicted	4.51005600308324	2.71051419337413	inhibitor	molregno	580967	OCC12CO[C@@H](N1[C@H](OC2)c3ccc(F)cc3)c4ccc(F)cc4	4072	1
1269200	predicted	4.50263636901552	2.71009532768717	inhibitor	molregno	1269200	CC(C)CCC(N1CC[C@@H](F)C1)c2ccc(CC(=O)O)cc2c3ccc(cc3)C(F)(F)F	7981	1
1269199	predicted	4.50263636901552	2.71009532768717	inhibitor	molregno	1269199	CC(C)CCC(N1CC[C@H](F)C1)c2ccc(CC(=O)O)cc2c3ccc(cc3)C(F)(F)F	7981	1
1606507	predicted	4.5165	2.70760308477725	inhibitor	molregno	1606507	Cc1c(nn(c1c2ccc(N)cc2)c3nc(cs3)C(=O)O)c4ccccc4	9416	1
1677751	predicted	4.34494927903145	2.70614300851394	inhibitor	molregno	1677751	Clc1ccc(cc1)c2oc(SCc3ccc(OCCCC(=O)NCCOCCN=[N+]=[N-])cn3)nn2	9566	1
1677776	predicted	5.24178357275927	2.70519756132429	inhibitor	molregno	1677776	Cc1cc(F)ccc1C(O)c2nc(c[nH]2)c3ccccc3	7864	1
1745373	predicted	4.44180665331562	2.70420708826676	inhibitor	molregno	1745373	Cc1oc(cc1COc2ccc(Oc3ccccc3)cc2)C(=O)O	4962	1
1536603	predicted	4.36333147922173	2.70277859630267	inhibitor	molregno	1536603	CC(C(=O)NC(C)(C)C)n1c(nc2ccccc12)c3ccc4OCOc4c3	9186	1
554785	predicted	4.31808563764183	2.70256430643361	inhibitor	molregno	554785	Cc1c(O)cc2O[C@@H]([C@@H](O)C(=O)c2c1O)c3ccc(O)cc3	1383	1
1549356	predicted	5.04488052999656	2.70256430643361	inhibitor	molregno	1549356	C[C@@H]1C2[C@H](O)C[C@@]3(C)C(=O)CCC(=C3C2OC1=O)C	458	1
198762	predicted	4.33425	2.70256430643361	inhibitor	molregno	198762	CC(C)(C)C(C)(C)SSC(C)(C)C(C)(C)C	1279	1
198152	predicted	4.34568937264017	2.70256430643361	inhibitor	molregno	198152	CCCC(C)(C)SSC(C)(C)CCC	1307	1
1486184	predicted	4.28336988071669	2.70175957683445	inhibitor	molregno	1486184	OC(=O)c1cnc(Nc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(Cl)c1	608	1
1971268	predicted	5.58475	2.70137615092223	inhibitor	molregno	1971268	Cl.Oc1ccc(Nc2c3ccccc3nc4ccccc24)cc1	1464	1
1828120	predicted	5.203	2.70130265302134	inhibitor	molregno	1828120	ONC(=O)c1cc2ccc(cc2s1)C(F)(F)F	9259	1
1828119	predicted	4.664875	2.70130265302134	inhibitor	molregno	1828119	ONC(=O)c1cc2cc(ccc2s1)C(F)(F)F	9259	1
1740965	predicted	4.32775	2.70052985801137	inhibitor	molregno	1740965	CCCCC(Sc1cc(C2CCCCC2)c(O)c(c1)C3CCCCC3)C(=O)O	9662	1
1288891	predicted	4.53325	2.70025561599324	inhibitor	molregno	1288891	C1COC(C1)n2nc3ccccc3n2	8418	1
1201206	predicted	4.744	2.70025290965126	inhibitor	molregno	1201206	Cc1cccc(CNCc2coc(n2)c3cccs3)c1	7731	1
577760	predicted	4.36713598258473	2.69995136758274	inhibitor	molregno	577760	NC1=NC(=S)Nc2nn(c(N)c12)c3nnc(c4ccccc4)c(n3)c5ccccc5	4057	1
544774	predicted	4.45450066962833	2.69792495890517	inhibitor	molregno	544774	Cl.Cl.NC1=NCN(C(=N1)N)c2cccc(\C=C\c3cccc(c3)N4CN=C(N)N=C4N)c2	1954	1
1616818	predicted	4.29907402543044	2.69706501235609	inhibitor	molregno	1616818	OC(=O)Cn1c(cc2cc(Br)ccc12)c3cc4ccc(Br)cc4[nH]3	9476	1
2081266	predicted	5.90025033481416	2.69676631591945	inhibitor	molregno	2081266	Cc1ccc(cc1)N2C=Nc3ccc(Cl)cc3C2=O	2641	1
487833	predicted	4.72516808333535	2.69620950933413	inhibitor	molregno	487833	C[C@H](CC\C=C(\C)/CC\C=C(\C)/CCCC1=CC(O)OC1=O)\C=C\2/OC(=O)C(=C2O)C	3349	1
426268	predicted	4.48200174365299	2.69287183217364	inhibitor	molregno	426268	CCS(=O)(=O)CCSc1nnc(s1)c2ccc(cc2)[N+](=O)[O-]	3307	1
426267	predicted	4.48200174365299	2.69287183217364	inhibitor	molregno	426267	CCS(=O)(=O)CCSc1nnc(s1)c2cccc(c2)[N+](=O)[O-]	3307	1
426272	predicted	4.48200174365299	2.69287183217364	inhibitor	molregno	426272	CCS(=O)(=O)CCSc1nnc(s1)c2ccccc2[N+](=O)[O-]	3307	1
1421741	predicted	4.33425	2.69231427973004	inhibitor	molregno	1421741	CC(C)CC(C(=O)O)c1cc(cc(c1)c2ccc(cc2)C(F)(F)F)C3CCC(N(C3)c4cc(F)cc(c4)C(F)(F)F)C(F)(F)F	8744	1
442321	predicted	4.5997414806347	2.69173664622813	inhibitor	molregno	442321	CCOC(=O)c1cc2ccc3c4cc(C)ccc4[nH]c3c2[nH]1	712	1
75169	predicted	4.83125	2.6913849736647	inhibitor	molregno	75169	OC(=O)c1ccc(c(Cl)c1)c2ccc([nH]2)c3oc4c(Cl)cccc4c3	136	1
1342882	predicted	4.70049029464775	2.69131454779946	inhibitor	molregno	1342882	COc1ccc(\C=C\C(=O)c2ccccc2F)cc1	8521	1
20401	predicted	4.63863776965543	2.69054491409081	inhibitor	molregno	20401	CC1(C)OC(=CC1=O)\C=C\c2cccs2	1988	1
1233907	predicted	4.86954547735629	2.68920782231117	inhibitor	molregno	1233907	Cc1cccc(C(O)c2nc(c[nH]2)c3ccccc3)c1C	7864	1
1865040	predicted	4.28875	2.68835893845621	inhibitor	molregno	1865040	CC(C)N1CC(C1)c2ccnc(Nc3ccc(C)cn3)n2	10530	1
1861168	predicted	4.59175	2.68776626458453	inhibitor	molregno	1861168	CC(C(=O)N1CCN(CC1)c2ccc(F)cc2)n3cc(Br)cn3	7302	1
2087075	predicted	4.39283333333333	2.68614615506511	inhibitor	molregno	2087075	Oc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(F)cc3	1306	1
562313	predicted	4.43165479325311	2.68601121374793	inhibitor	molregno	562313	C[C@@H]1C[C@@H](O)CCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1	3846	1
1366636	predicted	4.55582295696308	2.68466328395593	inhibitor	molregno	1366636	Fc1ccc(cc1)C(=O)\C=C\c2ccc(C=C3C(=O)NC(=S)NC3=O)cc2	8631	1
1674552	predicted	4.31425	2.68463213753	inhibitor	molregno	1674552	BrC1=CC(=COC1=O)C(=O)Nc2ccccc2I	9525	1
1219802	predicted	5.05668956136847	2.68458114260474	inhibitor	molregno	1219802	Cc1cccc(C)c1Nc2cn[nH]c2	7860	1
1438464	predicted	4.36009786426026	2.68347174380089	inhibitor	molregno	1438464	CCc1ccc(cc1)C(=O)CC(CC(=O)O)c2ccccc2	8825	1
1354482	predicted	4.41060244098466	2.68311455575737	inhibitor	molregno	1354482	OCCCCCCCCCCOc1ccccn1	8590	1
1313897	predicted	5.5264	2.68188080489357	inhibitor	molregno	1313897	C\C(=N/O)\c1ccc2ccc3ccccc3c2c1	7285	1
463544	predicted	4.68660602492206	2.68162005699941	inhibitor	molregno	463544	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O	326	1
1269198	predicted	4.55364839997678	2.68162005699941	inhibitor	molregno	1269198	CC(C)CCC(N1CCC(F)(F)C1)c2ccc(CC(=O)O)cc2c3ccc(cc3)C(F)(F)F	7981	1
1888480	predicted	4.984	2.6799326287657	inhibitor	molregno	1888480	OCc1oc(CN(CCCn2ccnc2)Cc3ccncc3)cc1	10257	1
1971075	predicted	4.55815449829343	2.67982505243652	inhibitor	molregno	1971075	COc1cc(ccc1O)C2C(=C(N)OC3=C2C(=O)CCC3)C#N	10881	1
1360702	predicted	4.60104353616398	2.67575709539383	inhibitor	molregno	1360702	COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC(=O)c3cccc(Cl)c3	8610	1
272708	predicted	5.28589433065748	2.67328072613803	inhibitor	molregno	272708	Oc1c(Cl)cc(Cl)c(Cl)c1CNC(=O)C(Cl)(Cl)Cl	29	1
270060	predicted	4.84725	2.67266263619049	inhibitor	molregno	270060	CCCCc1nccn1Cc2ccc3oc(cc3c2)c4ccccc4C(=O)O	2253	1
1874565	predicted	4.66418937264017	2.67242506444585	inhibitor	molregno	1874565	COCc1nccc(n1)C2CCCN(Cc3ccc(SC)cc3)C2	10278	1
1144533	predicted	4.33425	2.67158504746861	inhibitor	drug	LIPOAMIDE C	CC(C)CCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)O	7476	1
1855523	predicted	4.33008201953293	2.67128827912353	inhibitor	molregno	1855523	Cc1ccccc1c2csc3C(=O)NC(=Nc23)N4CCCC(C4)C(=O)O	10109	1
1855522	predicted	4.33008201953293	2.67128827912353	inhibitor	molregno	1855522	Cc1ccc(cc1)c2csc3C(=O)NC(=Nc23)N4CCCC(C4)C(=O)O	10109	1
1217030	predicted	4.4750625	2.67097838844197	inhibitor	molregno	1217030	CC1(C)CC(=O)C(C(=O)C1)(c2ccccc2)c3ccccc3	7777	1
203074	predicted	4.49225	2.67049456616958	inhibitor	molregno	203074	OP(=O)(O)C(Nc1nc2ccccc2[nH]1)P(=O)(O)O	1488	1
461216	predicted	4.34007645719813	2.67034515354858	inhibitor	molregno	461216	CCCCCCCCCS(=O)(=O)Nc1ccc(cc1)C(=O)O	3681	1
1326154	predicted	4.33425	2.66942319545612	inhibitor	molregno	1326154	[Cl-].Cc1c(Cl)ccc2[s+]snc12	8398	1
872786	predicted	4.41425	2.66874103899673	inhibitor	molregno	872786	Oc1ccc(C=NNc2ccnc3cc(Cl)ccc23)cc1O	5127	1
1343486	predicted	4.4425	2.66831099203354	inhibitor	molregno	1343486	Nc1ccc(\C=C\N2N=CC(=C(Cl)C2=O)Cl)cc1	8525	1
1307510	predicted	4.43025580367635	2.66819886526822	inhibitor	molregno	1307510	CC1(C)[C@@H]2C[C@H]1c3cc4c(cc3C2)nc5ccccn45	8119	1
1897756	predicted	4.44175	2.66777667988914	inhibitor	molregno	1897756	CC(Cc1cccnc1)N2C=Nc3scc(C)c3C2=O	10144	1
339102	predicted	4.32704285681567	2.66692910021659	inhibitor	molregno	339102	N\C(=N/N=C/c1c(O)cc(O)cc1O)\c2ccncc2	2608	1
1514998	predicted	4.4675	2.66668742363712	inhibitor	molregno	1514998	[O-][N+](=O)c1cc(C=C2C(=O)NC(=S)NC2=O)ccc1N3CCc4ccccc4C3	9050	1
1761357	predicted	4.37221597782486	2.66588506792522	inhibitor	molregno	1761357	Nc1nc2ccccc2c3CC=CCc13	9822	1
1898645	predicted	4.8514	2.66524288764565	inhibitor	molregno	1898645	CCCc1cc(ccn1)C(=O)N2C[C@H]3CC=C(C)C[C@H]3C2	10260	1
1489849	predicted	4.816	2.66483788921192	inhibitor	molregno	1489849	Nc1ccc2N3CN(Cc2c1)c4ccc(N)cc4C3	8424	1
1881829	predicted	4.3312761305507	2.66363913086274	inhibitor	molregno	1881829	Cc1ccc(F)c(c1)C(=O)Nc2c(C)[nH]nc2C(=O)N	10218	1
2074708	predicted	5.81475066962833	2.66249287896051	inhibitor	molregno	2074708	Fc1ccc(\C=C\2/OC(=O)C(=C2Cl)Cl)cc1	11474	1
431498	predicted	4.39921291897824	2.66139848860417	inhibitor	molregno	431498	CCOC(=O)c1c(nn2C(=O)Nc3cc(Cl)c(cc3c12)[N+](=O)[O-])C(=O)O	3263	1
1918057	predicted	4.99625	2.65949181400843	inhibitor	molregno	1918057	OC(=O)C(F)(F)F.O=C(Cc1ccsc1)N2CCN(CC3CC3)c4ncccc4C2	10137	1
549742	predicted	4.46158333333333	2.65927721097255	inhibitor	molregno	549742	Br.CCCCNC1CCc2cccc(O)c2C1	276	1
1783723	predicted	4.54073941040242	2.65748822638209	inhibitor	molregno	1783723	Oc1cccc2C(=O)c3c(C(=O)c12)c(O)cc4nc(sc34)N5CCN(CCN6CCOCC6)CC5	9926	1
2076998	predicted	4.61890773092283	2.65580996945078	inhibitor	molregno	2076998	Oc1ccccc1c2cc([nH]n2)C(F)(F)C(F)(F)F	11505	1
1144964	predicted	4.49225	2.65511921587276	inhibitor	molregno	1144964	C[C@]1(O)[C@@H](O)[C@@H](O[C@@H]1CO)n2cnc3c(NO)nc(N)nc23	67	1
1351526	predicted	4.32290550824077	2.6521170348095	inhibitor	molregno	1351526	OC1=C(C(=O)Oc2ccccc12)c3csc(Nc4cccc5ccccc45)n3	4489	1
1894920	predicted	4.57	2.64945270906889	inhibitor	molregno	1894920	CN(Cc1cccc(c1)n2cccn2)Cc3cccs3	10295	1
2056216	predicted	4.58484375	2.64925946855973	inhibitor	molregno	2056216	COc1cc(Cc2ccc(O)c(OC)c2)ccc1O	11373	1
1874026	predicted	5.22279101796465	2.64838460506416	inhibitor	molregno	1874026	O=C(N1CCCN(CC1)c2cccnn2)c3sccc3C4CC4	10208	1
390867	predicted	4.38825373281079	2.6482442437125	inhibitor	molregno	390867	Cn1cc(CCC(=O)NCc2cccnc2)c3cc(Cl)ccc13	2960	1
447458	predicted	4.81500511300482	2.64767490158402	inhibitor	molregno	447458	CCCc1nc(NC)c2ncn(Cc3ccccc3)c2n1	3340	1
220958	predicted	4.49605372798776	2.64712889629154	inhibitor	molregno	220958	Nc1ccc(cc1)c2nc3cc(O)ccc3s2	334	1
220959	predicted	4.49605372798776	2.64712889629154	inhibitor	molregno	220959	Nc1ccc(cc1)c2nc3c(O)cccc3s2	334	1
1422250	predicted	4.8488074778709	2.64548098651229	inhibitor	molregno	1422250	OC(=O)c1cccc(Cc2ccc3c(ccn3Cc4cccc(c4)C(=O)O)c2)c1	4259	1
253208	predicted	4.6555	2.64419654457915	inhibitor	molregno	253208	CC(=O)c1cc(Cl)cc(C(=O)Nc2nn[nH]n2)c1O	1668	1
556477	predicted	4.50517518340382	2.64402116662391	inhibitor	drug	LESPECYRTIN B1	CC(=C)C1Cc2c(O)c(ccc2O1)C(=O)\C=C\c3ccc(O)cc3	3824	1
1299639	predicted	4.53109797677964	2.64348419230149	inhibitor	molregno	1299639	CSc1ccc(NC(=O)CCl)cc1	8317	1
1783384	predicted	4.36566206557677	2.64280563836293	inhibitor	molregno	1783384	Oc1ccc(\C=N\NC(=O)c2ccc(cc2)C(=O)N\N=C\c3ccc(O)c(O)c3)cc1O	526	1
400599	predicted	4.36489433596343	2.64191264317241	inhibitor	molregno	400599	COC(=O)C1=C(C2CCC1N2)c3ccc(Cl)c(Cl)c3	3013	1
84221	predicted	4.42022215856567	2.64187360571425	inhibitor	molregno	84221	Cc1ccccc1c2nc(N)nc(O)c2Cl	809	1
1861303	predicted	4.54214805086087	2.6418268745454	inhibitor	molregno	1861303	OC(=O)Cn1nc(C2CC2)c3c(ccnc13)c4cccs4	10491	1
1438685	predicted	4.466	2.64127888562448	inhibitor	molregno	1438685	C(Nc1c(nc2ccccn12)c3ccncc3)c4ccccc4	1202	1
272524	predicted	4.28626022600963	2.6399677792955	inhibitor	molregno	272524	C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC=C	242	1
1865661	predicted	4.52646529365335	2.63714704509582	inhibitor	molregno	1865661	Oc1cccc(CN2CCC3=C(C2)N=C(NC3=O)c4ccccn4)c1	10441	1
74588	predicted	5.26676332675681	2.6368710335149	inhibitor	molregno	74588	OC(=O)c1ccc(s1)c2ccc([nH]2)c3oc4ccc(Cl)cc4c3	1487	1
2084443	predicted	4.34575033481416	2.63680137230033	inhibitor	molregno	2084443	Oc1ccccc1SCc2ccccc2	11528	1
1386561	predicted	4.44104024722506	2.63346104983571	inhibitor	molregno	1386561	CCC1=C(Cc2ccccc2)N([C@@H]3CC[C@@H](CO)O3)C(=O)NC1=O	581	1
1387138	predicted	4.44104024722506	2.63346104983571	inhibitor	molregno	1387138	CCC1=C(Cc2ccccc2)N([C@H]3CC[C@@H](CO)O3)C(=O)NC1=O	581	1
1166536	predicted	4.33219492454953	2.62902935347521	inhibitor	molregno	1166536	Cc1ccc(NCc2cc(Br)ccc2O)cc1	4775	1
384947	predicted	4.63541064841748	2.62854246987901	inhibitor	molregno	384947	Oc1ccc2c(OC(=O)c3c2[nH]c4cc(O)ccc34)c1	2206	1
1839609	predicted	4.5755	2.62801350862398	inhibitor	molregno	1839609	COc1ccc2c(NC(=N)c3c4cccc(F)c4cn23)c1	10063	1
619472	predicted	4.34559462949291	2.62772903037315	inhibitor	molregno	619472	Oc1cc(cc(O)c1O)C(=O)Oc2cccc(F)c2OC(=O)c3cc(O)c(O)c(O)c3	4324	1
1268151	predicted	4.33425	2.62599370152123	inhibitor	molregno	1268151	CCS(=O)(=O)c1ccc(nn1)c2ccc(NC(=O)c3oc(Br)cc3)cc2	5222	1
1853433	predicted	4.48206934927852	2.62599370152123	inhibitor	molregno	1853433	Cc1cccc(CNC[C@H]2Cn3cc(nc3CO2)c4ccccc4)n1	10291	1
20360	predicted	4.32103435590863	2.62582803833612	inhibitor	molregno	20360	CCCCNC(=O)Nc1cccc2C(CN(C)Cc12)c3ccc(Cl)cc3	2014	1
395684	predicted	4.53062316205653	2.62517529618822	inhibitor	molregno	395684	Nc1ccc2c3ccccc3[n+](CCCCCC(=O)O)c(c4ccccc4)c2c1	2996	1
1781946	predicted	5.404	2.62389583735098	inhibitor	molregno	1781946	CC(C)[C@H](NC(=O)Cn1ccc2cc(ccc12)c3cccc4ccccc34)C(=O)O	9883	1
1729474	predicted	4.5499920348297	2.62389583735098	inhibitor	molregno	1729474	CCNC(=S)NS(=O)(=O)c1ccc(cc1)n2nc(C)cc2C	9602	1
1226722	predicted	4.7539461579651	2.62389583735098	inhibitor	molregno	1226722	Cc1cc(O)nc2ccc(cc12)[N+](=O)[O-]	1900	1
1061245	predicted	4.41060244098466	2.62233186187807	inhibitor	molregno	1061245	CCCCCCCCCCCCNc1ncccn1	2376	1
548064	predicted	4.38485764682668	2.62202531459206	inhibitor	molregno	548064	Cl.CCC1Cc2c(Cl)c(Cl)c(O)c(CN)c2C1	1775	1
38291	predicted	4.33425	2.62189828338057	inhibitor	molregno	38291	CCN(CCCCCCO)C1CCc2cc(OC)ccc2C1	1173	1
1966137	predicted	4.63091549451593	2.62101994109551	inhibitor	molregno	1966137	OC(=O)CCc1nnc(SCc2ccc(Cl)cc2)nc1O	10857	1
395699	predicted	4.55368976494308	2.62089756059547	inhibitor	molregno	395699	NC(=O)c1ccc(C[n+]2c(c3ccccc3)c4cc(N)ccc4c5ccc(N)cc25)cc1	2997	1
620465	predicted	4.38825	2.61969487702817	inhibitor	molregno	620465	CCOC(=O)C1=C(O)CC(N(C(O)CN2CCOCC2)C1c3ccccc3)c4ccccc4	4319	1
464153	predicted	4.461625	2.61963691898763	inhibitor	drug	ROXIAMINE C	COc1c2ccoc2nc3cc(OCC[C@H](C)O)ccc13	3459	1
559845	predicted	4.33425	2.61949362713537	inhibitor	drug	Sucutinirane D	Cc1c2C=C[C@H]3C(C)(C)CCC[C@]3(C)c2cc4occc14	3822	1
1050369	predicted	4.78178627425186	2.61926225608542	inhibitor	molregno	1050369	CNC1CC[C@H]2[C@@H]3CCc4cc(OCC(O)CNC(C)C)ccc4[C@H]3CC[C@]12C	1139	1
556282	predicted	4.54920532420874	2.61913516154179	inhibitor	molregno	556282	CCCCCCCC[C@H](O)[C@H](O)\C=C\C(O)CCCCC(=O)O	3704	1
566892	predicted	4.54920532420874	2.61913516154179	inhibitor	molregno	566892	CCCCCCCC[C@@H](O)[C@H](O)\C=C\C(O)CCCCC(=O)O	3704	1
130281	predicted	4.39595638372774	2.61790276024536	inhibitor	molregno	130281	OC(=O)C[C@H](NC(=O)CN1C(=O)C(=CN=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)COc4cc(nn4c5ccccc5)C(F)(F)F	153	1
204716	predicted	4.39595638372774	2.61790276024536	inhibitor	molregno	204716	OC(=O)CC(NC(=O)CN1C(=O)C(=CN=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)COc4cc(nn4c5ccccc5)C(F)(F)F	153	1
2087524	predicted	4.50133366814749	2.61629278654867	inhibitor	molregno	2087524	Clc1ccccc1C(=O)\C=C\c2ccc3OCOc3c2	11595	1
288524	predicted	4.29188023775713	2.61583611531722	inhibitor	molregno	288524	CCOC(=O)Nc1cc2ncc(CN(C)c3ccc(cc3)C(=O)OC)nc2c(N)n1	2113	1
1522946	predicted	4.34343233158995	2.61531307196749	inhibitor	molregno	1522946	CCCCCCO[C@@H]1CNC[C@H](O)[C@H]1O	2423	1
2093362	predicted	4.95194976231624	2.61527171992792	inhibitor	molregno	2093362	Clc1cccc2N3CC\C(=C/C4CCOCC4)\C3=NC(=O)c12	11666	1
614794	predicted	5.06199285921624	2.61431763265394	inhibitor	molregno	614794	CCCO[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3	3016	1
1360703	predicted	4.47727849850176	2.61315403701587	inhibitor	molregno	1360703	Fc1cccc(c1)C(=O)Oc2cccc(C=C3C(=O)NC(=S)NC3=O)c2	8610	1
270230	predicted	4.404	2.61290790336345	inhibitor	molregno	270230	CCCCc1nccn1Cc2ccc3[nH]c(cc3c2)C(=O)O	2253	1
23570	predicted	4.34471944626546	2.61290790336345	inhibitor	molregno	23570	CC(NCc1ccccc1N)c2ccccc2	1697	1
1309618	predicted	4.4737607905859	2.61090659023148	inhibitor	molregno	1309618	COC(=O)CCC1(C)C2CCC1\C(=N\O)\C2	8406	1
1537418	predicted	4.5815	2.61056340786979	inhibitor	molregno	1537418	COc1ccccc1c2c[nH]c(n2)C(O)c3cc(C)ccc3C	7864	1
5879	predicted	4.54022718523608	2.61012256780926	inhibitor	molregno	5879	CCCCCCCN(C)N=Nc1ccc(cc1)C(=O)O	664	1
1334694	predicted	4.95438756245261	2.60849627773885	inhibitor	molregno	1334694	[O-][N+](=O)c1ccc(NC(=S)Nc2ccc3C(=O)NS(=O)(=O)c3c2)cc1	8490	1
1865750	predicted	4.45680329804853	2.60791307147281	inhibitor	molregno	1865750	C(N1CCOCC1)c2c([nH]c3ncccc23)C4CCCC4	10117	1
1490238	predicted	5.19617337355368	2.60678430943917	inhibitor	molregno	1490238	COc1cc(OC)nc(n1)C(S)c2ccccc2NS(=O)(=O)C(F)(F)F	8972	1
1972213	predicted	4.85945026785133	2.60647393469138	inhibitor	molregno	1972213	Cc1cccc(NC(=O)c2ccc3c(ccc(O)c3n2)C(=O)O)c1	2255	1
1310269	predicted	4.8125	2.60647393469139	inhibitor	molregno	1310269	OC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1	6150	1
251597	predicted	4.64426080869822	2.60647393469138	inhibitor	molregno	251597	CSc1nc(N)c2nc(O)n(Cc3ccccc3)c2n1	2006	1
1278627	predicted	4.45075	2.60401600751276	inhibitor	molregno	1278627	Oc1ccc(cc1)c2nc3ccc(cc3[nH]2)[N+](=O)[O-]	8014	1
88106	predicted	4.61689663670118	2.60366749018852	inhibitor	molregno	88106	CCCCNC1CCc2c(O)cccc2C1	276	1
1311807	predicted	4.33496017414851	2.60337456127407	inhibitor	molregno	1311807	Br.CCOC(=O)c1c(Nc2ccccc2)snc1N3CCCC3	8084	1
21142	predicted	4.47034797677964	2.60330469772543	inhibitor	molregno	21142	[O-][N+](=O)O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)N3CCN(CCCSc4ccccc4)CC3	1674	1
40470	predicted	4.49804718077263	2.59981088599853	inhibitor	molregno	40470	Cc1cc(CCCOc2c(C)cc(cc2C)c3noc(n3)C#N)on1	1328	1
261664	predicted	4.39877316035501	2.59981088599852	inhibitor	molregno	261664	Cc1n[nH]c(O)c1Cc2ccccc2	1992	1
1269186	predicted	4.45331303820281	2.59895897930619	inhibitor	molregno	1269186	CC(C)CCN(Cc1ccc(CC(=O)O)cc1c2ccc(cc2)C(F)(F)F)c3ccc(cc3)C(F)(F)F	7980	1
1904628	predicted	4.81532816183916	2.59888010053075	inhibitor	molregno	1904628	COCCN1CCC(CNC(=O)C2(CCC2)c3ccc(F)cc3)CC1	10595	1
1319422	predicted	4.47171012464699	2.59848687457011	inhibitor	molregno	1319422	C\C(=N\NC(=S)N1CCCCC1)\c2ccccc2O	8223	1
1488675	predicted	4.42771247021274	2.59535490307812	inhibitor	drug	NONYL 3-HYDROXYBENZOATE	CCCCCCCCCOC(=O)c1cccc(O)c1	8296	1
1065259	predicted	5.23525	2.59289302934906	inhibitor	molregno	1065259	Cc1ccc(cc1)N2C(=S)NN=C2c3cccc(Cl)c3	4603	1
242654	predicted	4.82063753076535	2.59259668978741	inhibitor	molregno	242654	Oc1nc(nnc1C(O)(c2ccccc2)c3ccccc3)c4cccc(c4)C(F)(F)F	835	1
1752934	predicted	4.3125	2.59259668978741	inhibitor	molregno	1752934	OC(=O)c1cc(cc(Cl)c1O)n2c3CCCCc3cc2c4ccccc4	9677	1
1872287	predicted	4.62875	2.59021203081705	inhibitor	molregno	1872287	Cc1n[nH]c(C)c1CNC(=O)NC2CCCN(C2)c3ccccc3F	10534	1
1854311	predicted	4.34103491229497	2.59004353726062	inhibitor	molregno	1854311	CCCC(O)CN1CCC(=O)N(Cc2ccccc2)Cc3ccccc13	10523	1
1885953	predicted	4.43444515792396	2.58796755706957	inhibitor	molregno	1885953	Fc1cccc(c1)C2(CC2)NC(=O)NCCc3nnc4CCCn34	10287	1
123486	predicted	4.34568937264017	2.58758760469655	inhibitor	molregno	123486	CCCCCCCCC(=O)NCc1ccc2OCOc2c1	1229	1
1538097	predicted	4.4856421211938	2.58737323522168	inhibitor	molregno	1538097	CCCC(=O)NCC(N1CCN(CC1)c2ccccc2)c3ccc4OCOc4c3	7308	1
1729594	predicted	4.49747938880521	2.58569054701041	inhibitor	molregno	1729594	Cc1cc(nn1c2ccc(cc2)S(=O)(=O)N3CC(=O)N(C4CCCCC4)C3=S)C(=O)O	9603	1
117626	predicted	4.52837815077426	2.58569054701041	inhibitor	molregno	117626	Cc1ccc(NCCN)c2C(=O)c3cc(O)ccc3Sc12	1378	1
1868135	predicted	4.67029061790944	2.58569054701041	inhibitor	molregno	1868135	Brc1ccc(CN2CCC(CC2)NCc3ncc[nH]3)cc1	10462	1
564328	predicted	4.73377359888638	2.58569054701041	inhibitor	molregno	564328	OC(=O)CC(c1oc2ccc(Cl)cc2c1)c3ccccc3	3877	1
435007	predicted	4.44972488115812	2.58549483030832	inhibitor	molregno	435007	OCc1cccc2C(=O)N3Cc4cc5cc(Cl)ccc5nc4C3=Cc12	3222	1
404045	predicted	4.29248624799179	2.58206540844979	inhibitor	molregno	404045	CC1=CN(COCCNC(=S)Nc2ccccc2)C(=O)NC1=O	3042	1
2080781	predicted	4.95950033481416	2.58164623290897	inhibitor	molregno	2080781	COc1ccc(cc1)c2oc3ccccc3c2	2387	1
1821743	predicted	4.33425	2.58156022806103	inhibitor	molregno	1821743	F[C@H]1C[C@H](N(C1)C(=O)OCc2cnc3ccccc3c2)C(=O)NC[C@@H]4CC(=NO4)Br	1209	1
1869254	predicted	4.50325	2.58003024524274	inhibitor	molregno	1869254	COc1ccc(C2CCCN2c3nnc(C)s3)c(OC)c1	10631	1
377581	predicted	4.63307831370959	2.57942941331402	inhibitor	molregno	377581	CNc1ccc(cc1)C#Cc2ccc(OCCOCC[18F])cc2	2877	1
2082928	predicted	4.32560063509306	2.57875943723049	inhibitor	molregno	2082928	Cn1ncc2cc(ccc12)c3cnc(N)c(Cl)c3N4CCC5(CCNC5=O)CC4.OS(=O)(=O)c6ccccc6	11546	1
1918561	predicted	4.4412317262328	2.5787594372305	inhibitor	molregno	1918561	CCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc3cccc(OC)c3)C2.OC(=O)C(F)(F)F	10154	1
1912570	predicted	4.33425	2.57875943723049	inhibitor	molregno	1912570	O=C(N1CCCC(C1)n2cncn2)c3cccc(CN4CCCC4)c3	10689	1
500272	predicted	4.33425	2.57875943723049	inhibitor	molregno	500272	CC1CCC1N2C(SCC2=O)c3c(Cl)cccc3Cl	3448	1
1524653	predicted	4.4051184486892	2.5787282037933	inhibitor	molregno	1524653	[Br-].CCOC(=O)C[n+]1c(C)n(C)c(Br)c1Br	9119	1
1421178	predicted	4.743	2.57571665496817	inhibitor	molregno	1421178	CC1C(NC(C(C)C1(C)O)c2ccccc2)c3ccccc3	8154	1
1959634	predicted	4.621	2.57508718242639	inhibitor	molregno	1959634	COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cccc3O2	1072	1
2082825	predicted	5.82542464347437	2.57346260512028	inhibitor	molregno	2082825	CCCC1=C(SSC1=S)c2cnccn2	11553	1
1964836	predicted	4.3059659225388	2.57221597869503	inhibitor	molregno	1964836	CN(C)c1ccc(Nc2nc(cs2)c3ccc(O)cc3O)cc1	3053	1
1264596	predicted	4.64268373695352	2.57113457317533	inhibitor	molregno	1264596	Sc1oc(nn1)c2ccc(cc2)N=C=S	7958	1
2094860	predicted	5.24144814962337	2.57060170443615	inhibitor	molregno	2094860	Oc1cc(O)cc(\C=C\c2ccc(Cl)cc2)c1	209	1
1328201	predicted	4.75497718523608	2.57028605797903	inhibitor	molregno	1328201	Oc1ccccc1\C=N\NC(=O)N\N=C\c2ccccc2O	6698	1
1487483	predicted	4.49225580367635	2.57028605797903	inhibitor	molregno	1487483	CCOP1(=S)Oc2ccc(Br)cc2CN1CC(C)C	8957	1
1632315	predicted	4.37175	2.56931867517349	inhibitor	molregno	1632315	Nc1ncnc2c1nc(Br)n2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3NC(=O)c4ccccc4	967	1
2081268	predicted	5.32645532420874	2.56878489943471	inhibitor	molregno	2081268	[O-][N+](=O)c1ccc2N=CN(C(=O)c2c1)c3ccccc3	2641	1
1427707	predicted	4.42733527207342	2.56544654979277	inhibitor	molregno	1427707	CN(C)c1ccc(Nc2nc(cs2)c3sc(NC(=O)C)nc3C)cc1	5014	1
1324754	predicted	5.547	2.5650957168409	inhibitor	molregno	1324754	CC1CN(CC=C(C)C)c2ccc(Cl)cc2NC1=O	8264	1
1279087	predicted	4.59817572490798	2.56411843611373	inhibitor	molregno	1279087	CCCCCCCCNc1nc(cnc1C#N)C#N	8056	1
429006	predicted	4.30766808333535	2.56251093431496	inhibitor	molregno	429006	Oc1c(Br)cc(cc1Br)C(=O)c2cc(Br)c(O)c(Br)c2	3287	1
449939	predicted	4.3229829612694	2.56199396716586	inhibitor	molregno	449939	NC(=O)c1cccc(NC(=N)Nc2ccccc2)c1	3597	1
1966002	predicted	4.41319745823829	2.56163250117265	inhibitor	molregno	1966002	Cc1cccc(CS(=O)(=O)NCc2ccc(cc2)N3CCCC3)c1	10850	1
1315614	predicted	4.5903660173433	2.56104878349717	inhibitor	molregno	1315614	NC(=S)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl	8243	1
280177	predicted	4.47658436721239	2.56038065411486	inhibitor	molregno	280177	Cc1nn(c2cc(Cl)cc(Cl)c2)c3nc(Sc4cccc(c4)C(=O)O)nc(N)c13	1824	1
1473642	predicted	4.33503959456395	2.55967701282626	inhibitor	molregno	1473642	Sc1nnc(c2cccc3ccccc23)n1NC(=O)c4ccccc4Cl	8893	1
1959482	predicted	4.50915977545327	2.55966949256993	inhibitor	molregno	1959482	Oc1ccc(cc1)c2nnc(S)n2\N=C\c3ccccc3Cl	4795	1
1863987	predicted	4.33425	2.55915264002879	inhibitor	molregno	1863987	COc1ccc2CCC3(CCN(Cc4ccncc4)C3)NC(=O)c2c1	10352	1
277209	predicted	5.34364393726402	2.55913247598107	inhibitor	molregno	277209	NC(=N)c1ccc2sc(\C=C\c3cc4cc(ccc4s3)C(=N)N)cc2c1	142	1
1314568	predicted	4.45221510698219	2.55854618184898	inhibitor	molregno	1314568	O=P1c2ccccc2Nc3ccccc13	8169	1
1902793	predicted	4.45075	2.55818616854326	inhibitor	molregno	1902793	CN(Cc1noc(C)n1)c2cc(C)nc3c(C)c(C)nn23	9348	1
1351294	predicted	4.55527733984431	2.55664097471672	inhibitor	molregno	1351294	CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)Nc2cc(NC)ncn2)c1F	8580	1
222326	predicted	4.31484272680971	2.55646401035546	inhibitor	molregno	222326	OC1=C(O)C(=CC(=C(O)C1=O)c2cccc3ccccc23)c4cccc5ccccc45	496	1
222287	predicted	4.31484272680971	2.55646401035546	inhibitor	molregno	222287	OC1=C(O)C(=CC(=C(O)C1=O)c2ccc3ccccc3c2)c4ccc5ccccc5c4	496	1
15566	predicted	4.36003124544533	2.55639527919367	inhibitor	molregno	15566	CCCOc1ccc(cc1c2ncc(c(O)n2)c3nn[nH]n3)N(C)C	2298	1
1301414	predicted	4.39051839406941	2.55612877029586	inhibitor	molregno	1301414	ClC1=C(Cc2ccccc2)Cc3ccc4CCCc4c13	8187	1
296743	predicted	4.4509109870898	2.55330617768308	inhibitor	molregno	296743	S=C(CNC1CCCCC1)C2CCCC2	2319	1
1788019	predicted	4.35227348451385	2.55323327993918	inhibitor	molregno	1788019	CC\C(=C\1/[C@@H]2[C@](C)([C@@H](OC(=O)C)c3cocc3)[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@]45OC6(C)O[C@]78C[C@@](C)([C@@H]9CC(=O)OC[C@]479)[C@H](OC(=O)C)[C@]8(O)[C@@H](OC1=O)[C@]25O6)\O	458	1
444017	predicted	4.40159116579497	2.55323327993918	inhibitor	molregno	444017	C[C@@H]1c2cnccc2CC3N(C)CCc4c3n1c5ccccc45	3469	1
1287610	predicted	4.86925	2.55323327993918	inhibitor	molregno	1287610	Oc1cc(Cl)nnc1c2cccc(c2)N=[N+]=[N-]	8196	1
1305133	predicted	5.07516013808884	2.55323327993918	inhibitor	molregno	1305133	c1ccc2c(c1)[nH]c3c2nc4ccccn34	4694	1
385342	predicted	4.66501683598542	2.55323327993918	inhibitor	molregno	385342	CS(=O)(=O)Cc1c(Br)c(O)c(O)c(Br)c1Br	2938	1
688438	predicted	4.645	2.55288669510842	inhibitor	molregno	688438	Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N	800	1
223757	predicted	4.42824508644348	2.55109133734785	inhibitor	molregno	223757	OC(=O)[C@@H](NC(=O)c1ccccc1O)c2ccccc2	1124	1
499720	predicted	4.59084797677964	2.54979913245528	inhibitor	molregno	499720	Fc1ccc(cc1)S(=O)(=O)Nc2c(F)c(F)c(NS(=O)(=O)c3ccc(F)cc3)c(F)c2F	921	1
413546	predicted	5.05283361666707	2.54868908092721	inhibitor	molregno	413546	CCCCCC\C=C\[C@@]1(C)SC(=O)C(=C1O)C	3109	1
413547	predicted	5.05283361666707	2.54868908092721	inhibitor	molregno	413547	CCCCCC\C=C\[C@]1(C)SC(=O)C(=C1O)C	3109	1
462026	predicted	4.41318647104617	2.54865529908806	inhibitor	molregno	462026	O[C@@H]1Cc2c(O)cc(Oc3c(O)cc(cc3O)[C@H]4Oc5cc(O)cc(O)c5C[C@@H]4O)cc2O[C@@H]1c6cc(O)c(O)c(O)c6	3462	1
1887893	predicted	4.31871429505495	2.54684676165428	inhibitor	molregno	1887893	Cn1nnc2C(COCC3CC3)N(Cc4ccccc4)CCc12	10369	1
1852757	predicted	5.13173500216801	2.5463878385694	inhibitor	molregno	1852757	CS(=O)(=O)N1CCN(Cc2ccc(F)cc2Br)CC1	7831	1
1902440	predicted	4.9105	2.54419381457999	inhibitor	molregno	1902440	CN(Cc1csc(n1)c2cccs2)C(=O)CN3C(=CC(=NC3=O)C)C	7949	1
1510379	predicted	4.4505	2.54393190875257	inhibitor	molregno	1510379	[Zn+2].[O-]C(=O)c1ccccc1\N=C\C(=O)c2cccs2.[O-]C(=O)c3ccccc3\N=C\C(=O)c4cccs4	8367	1
1729605	predicted	4.3807464785639	2.54393190875257	inhibitor	molregno	1729605	CCCCN1C(=O)CCN(C1=S)S(=O)(=O)c2ccc(cc2)n3nc(cc3C)C(=O)O	9603	1
1305002	predicted	4.40352423581784	2.54393190875257	inhibitor	molregno	1305002	Cc1cccc(C)c1NC(=O)C(=O)C(C#N)c2ccccc2	8190	1
1298107	predicted	4.40352423581784	2.54393190875257	inhibitor	molregno	1298107	Cc1ccccc1NC(=O)C(=O)C(C#N)c2ccccc2C	8190	1
1444757	predicted	5.001375	2.54393190875257	inhibitor	molregno	1444757	CC(C)(C)c1cc2CCC(C)(C)Oc2c(c1)C(C)(C)C	8846	1
1158448	predicted	4.35108732173718	2.54393190875257	inhibitor	molregno	1158448	COc1cc(c(OC)cc1C(C)(C)C)C(C)(C)C	3134	1
1313252	predicted	4.45305927771128	2.54393190875257	inhibitor	molregno	1313252	[Cl-].Cc1cc(C)c2[s+]snc2c1	8398	1
1250815	predicted	4.38683238754829	2.54111205121943	inhibitor	molregno	1250815	Cc1nc(cc2c3ccccc3[nH]c12)C(=O)NNC(=O)[C@@H](N)Cc4cnc[nH]4	7923	1
1280997	predicted	4.29516697591434	2.54057954790936	inhibitor	molregno	1280997	Cc1cc(ccc1n2c(CCC(=O)O)ccc2c3ccc(cc3)C(F)(F)F)C(=O)N	5934	1
651012	predicted	4.74081227737858	2.53921289182654	inhibitor	molregno	651012	OC(=O)CN1C(=S)S\C(=C/c2ccccc2[N+](=O)[O-])\C1=O	4441	1
1360709	predicted	4.31845764968778	2.53874491886198	inhibitor	molregno	1360709	COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(F)F	8611	1
1916116	predicted	4.37693233158995	2.53687961181827	inhibitor	molregno	1916116	OC(=O)C(F)(F)F.O=C(N[C@@H]1CN(C[C@@H]2CCCO[C@H]12)C3CCCC3)c4cnccn4	10328	1
1349121	predicted	4.31385887774035	2.53679598586602	inhibitor	molregno	1349121	OC(=O)C1=CC(=C2C=CC=CN2C1=O)CN3CCC(C3)c4ccccc4	8554	1
108317	predicted	4.49475	2.53658443996855	inhibitor	molregno	108317	CCC1=C(C(=O)c2ccccc12)c3ccc(O)cc3	979	1
1286418	predicted	4.32682053280684	2.53400052730488	inhibitor	molregno	1286418	NC(=S)N\N=C(\CC(=O)c1ccc(cc1)[N+](=O)[O-])/C(=O)Nc2ncc(s2)[N+](=O)[O-]	8415	1
1914318	predicted	5.02725	2.53400052730488	inhibitor	molregno	1914318	Cl.CC1=NC(=O)N(CC(=O)NC(Cc2ccsc2)c3ccccn3)C(=C1)C	10415	1
1297501	predicted	4.48940613826793	2.53400052730488	inhibitor	molregno	1297501	Cl.CN1CCN(Cc2nc3c(CCc4sccc34)s2)CC1	8109	1
1852803	predicted	4.46218937264017	2.53400052730488	inhibitor	molregno	1852803	C(N1CCC(CC1)c2oc3ccccc3n2)c4nocn4	10264	1
1568736	predicted	4.43373500216801	2.53400052730488	inhibitor	molregno	1568736	CCCCCCCCS(=O)(=O)CCCCCCCC	1505	1
459417	predicted	4.59324250108401	2.53254944535222	inhibitor	molregno	459417	C[C@](N)(CO)C(=O)Nc1ccc(OCCc2ccc(cc2)C(F)(F)F)cc1	3687	1
459418	predicted	4.683992501084	2.53254944535222	inhibitor	molregno	459418	C[C@](N)(CO)C(=O)Nc1ccc(OCCc2cccc(c2)C(F)(F)F)cc1	3687	1
576014	predicted	4.61276531584793	2.53056006513797	inhibitor	molregno	576014	Nc1nc(SCCc2ccccc2)nc3c1ncn3[C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O	67	1
576013	predicted	4.61276531584793	2.53056006513797	inhibitor	molregno	576013	Nc1nc(SCc2ccccc2)nc3c1ncn3[C@@H]4O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]4O	67	1
1249491	predicted	4.80168659310605	2.53040691410274	inhibitor	molregno	1249491	OC(=O)c1cc(ccc1Cl)c2ccc(\C=C\3/CC(=O)N(CCc4ccccc4)C3=O)[nH]2	7932	1
3788	predicted	4.47034797677964	2.53019614463768	inhibitor	molregno	3788	[O-][N+](=O)O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)N3CCN(CCCSc4ccccc4)CC3	1674	1
21144	predicted	4.47034797677964	2.53019614463768	inhibitor	molregno	21144	[O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)N3CCN(CCCSc4ccccc4)CC3	1674	1
1537005	predicted	4.29822718523608	2.5292616455844	inhibitor	molregno	1537005	COC(=O)C[C@@H]1N(c2ccc(cc2)N(C)C)S(=O)(=O)c3ccccc13	9179	1
550721	predicted	4.7645	2.52787506651893	inhibitor	molregno	550721	Cl.NCc1c(O)c(Cl)c(Cl)c(Cl)c1Cl	1364	1
1323330	predicted	4.52330927771128	2.52332655345884	inhibitor	molregno	1323330	I.CN(CCc1ccccn1)c2ccc3c(Cc4ccccc34)c2	8281	1
1323330	predicted	4.52330927771128	2.52332655345884	inhibitor	molregno	1323330	I.CN(CCc1ccccn1)c2ccc3c(Cc4ccccc34)c2	8281	1
1358197	predicted	4.46409941235771	2.51967617137702	inhibitor	molregno	1358197	[Na+].C[C@@H]1CC[C@H](O)C(C)(C)[C@]12Cc3cc(cc(N)c3O2)C(=O)[O-]	8605	1
55246	predicted	4.354	2.51934943096829	inhibitor	molregno	55246	CN(C)c1ccc(Cc2c(N)n[nH]c2N)cc1	1797	1
1749698	predicted	4.70835622803514	2.51911449140024	inhibitor	molregno	1749698	COc1ccc2OC(CSc2c1)c3ccc(O)c(O)c3	9739	1
1754940	predicted	4.45909941235771	2.51787030965256	inhibitor	molregno	1754940	NS(=O)(=O)c1cc(cc(OCc2ccccc2)c1C(=O)c3ccccc3)C(=O)O	9785	1
1530375	predicted	4.3965	2.51716927674012	inhibitor	molregno	1530375	NC(=O)c1cnn2c3cc(OCc4ccccc4)ccc3[n+]([O-])nc12	813	1
458033	predicted	4.92818369300393	2.51705020343638	inhibitor	molregno	458033	CC1c2cc(C(C)c3cc(C(C)c4cc1c(O)cc4O)c(O)cc3O)c(O)cc2O	3408	1
1618105	predicted	5.18795638372774	2.51631425454997	inhibitor	molregno	1618105	Cc1ccc(CNC(=O)CCNS(=O)(=O)c2ccc3NC(=O)Oc3c2)cc1	9482	1
2089139	predicted	4.5545	2.51601379387872	inhibitor	molregno	2089139	CC(C)N1C(=O)Nc2cc(ccc12)c3noc(n3)C4CCCCC4	11611	1
1759234	predicted	4.77235878606778	2.51444378325697	inhibitor	molregno	1759234	Fc1cccc(Cl)c1C2SCC(=O)N2C(=O)Nc3ccncc3	9801	1
2090781	predicted	4.55642167332962	2.51315540026783	inhibitor	molregno	2090781	Oc1ccccc1C(=O)\C=C\N2CC3CCC(CC3)C2	11635	1
1510583	predicted	5.6685	2.513075908788	inhibitor	molregno	1510583	C[C@@]12CCC[C@H]1[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC2	308	1
84298	predicted	4.33794715856567	2.51176525647068	inhibitor	molregno	84298	Cc1ccc(cc1)c2nc(N)nc(O)c2Br	869	1
1861826	predicted	4.33968266974012	2.51135646831739	inhibitor	molregno	1861826	CCCc1nc(N2CCCC(C)C2)c3c(n1)c(C)nn3CC	10559	1
1861845	predicted	4.33968266974012	2.51135646831739	inhibitor	molregno	1861845	CCCc1nc(N2CCC(C)CC2)c3c(n1)c(C)nn3CC	10560	1
430763	predicted	4.53844543414105	2.51064558400223	inhibitor	molregno	430763	COc1ccccc1C(C2=C(O)c3ccccc3OC2=O)C4=C(O)c5ccccc5OC4=O	221	1
580846	predicted	4.95684797677964	2.50963225455589	inhibitor	molregno	580846	CCc1nn(CCO)c(CC)c1Oc2ccc(F)cc2	4068	1
1885728	predicted	4.28875	2.50880631924958	inhibitor	molregno	1885728	O=C(N1CCCC1C2CCN(Cc3ccccc3)CC2)c4cc[nH]n4	10248	1
1889551	predicted	4.37925	2.5087366643385	inhibitor	molregno	1889551	COC(=O)CNC(=O)C1(Cc2ccccc2C1)N(C)Cc3ccccc3	10621	1
1287681	predicted	4.73258404166767	2.50755222535048	inhibitor	molregno	1287681	COc1ccc(Nc2nc3ccccc3nc2C(=O)O)cc1OC	8226	1
1920881	predicted	4.33340647598264	2.50725646165188	inhibitor	molregno	1920881	Cc1cccc(CN2CCC(CC2)c3csc4nccn34)n1.OC=O	10240	1
32326	predicted	4.87931854145011	2.50704629111627	inhibitor	molregno	32326	CC[C@@H]([C@@H](C(=O)N)c1ccc(O)cc1)c2ccc(O)cc2	1897	1
1562806	predicted	4.42553498242811	2.50645861029974	inhibitor	molregno	1562806	Cc1ccc(NC(=S)Nc2ccc(cc2)C(=O)NCC(=O)O)cc1	5821	1
777771	predicted	4.58298500216801	2.50603557548009	inhibitor	molregno	777771	Brc1ccc(cc1)C(=O)NCC(=O)NC2=NCCS2	5677	1
1788828	predicted	5.3392329431573	2.50240750648284	inhibitor	molregno	1788828	Oc1ccc(cc1O)C2=C(Cl)C(=O)c3c(O)cc(O)c(Cl)c3O2	1072	1
678344	predicted	4.3575	2.50239965858824	inhibitor	molregno	678344	Cl.NC(=N)Nc1ccc2CCCc2c1	3492	1
263068	predicted	4.435	2.50181866382931	inhibitor	molregno	263068	Oc1[nH]nc(c1Cc2ccc3nccnc3c2)C(F)(F)F	515	1
1618909	predicted	4.29050246316669	2.49912616311007	inhibitor	molregno	1618909	CCOc1ccc(cc1)N2C(=O)NC(=O)\C(=C\c3ccc(O)c(O)c3)\C2=O	4640	1
1875191	predicted	4.6504829612694	2.49912616311007	inhibitor	molregno	1875191	FC(F)(F)CN1CCN(CC1)C(=O)C2CN(C(=O)C2)c3ccccc3Br	10393	1
64361	predicted	5.07725	2.49912616311007	inhibitor	molregno	64361	OC(=O)c1ccc(cc1)c2c([nH]c3ccccc23)c4ccccc4	133	1
1308418	predicted	4.8514	2.49912616311007	inhibitor	molregno	1308418	COc1ccc(cc1)C(NC23CC4CC(CC(C4)C2)C3)C#N	8178	1
33968	predicted	4.645	2.49912616311007	inhibitor	molregno	33968	N[C@H](Cc1c[nH]c2ccccc12)C(=O)N	800	1
235877	predicted	4.33425	2.49912616311007	inhibitor	molregno	235877	Cc1csc(c1)C(=O)CCl	1557	1
235192	predicted	4.33425	2.49912616311007	inhibitor	molregno	235192	Cc1ccsc1C(=O)CCl	1557	1
517507	predicted	4.37125083852248	2.49896706609187	inhibitor	molregno	517507	CC1(C)c2c(Sc3[nH]c4ccccc4c13)[nH]c5ccccc25	3764	1
99170	predicted	4.34848500216801	2.4956716174827	inhibitor	molregno	99170	OC(=O)CCCc1c([nH]c2cc(Cl)cc(Cl)c12)C(=O)O	614	1
40796	predicted	4.39201342910371	2.49353626736289	inhibitor	molregno	40796	CCCc1ccc(Nc2cc(C)nc3ccc4c[nH]nc4c23)cc1	2305	1
445458	predicted	4.36245638372774	2.48892507349507	inhibitor	molregno	445458	CC(=C)OC(=O)[C@H]1CCN2C[C@@H]3C[C@@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1	1547	1
436906	predicted	4.3755	2.48667473898301	inhibitor	molregno	436906	Cc1cccc(C)c1CNc2nccn3c(C)c(C)nc23	387	1
519079	predicted	4.33290150623051	2.48515142374211	inhibitor	molregno	519079	CC(C)C(SC1=Nc2ccccc2C(=O)N1c3cccc(Cl)c3)C(=O)N4CCC(CC4)C(=O)N	3759	1
1865350	predicted	4.39257449332864	2.48515142374211	inhibitor	molregno	1865350	Cc1ccc(cc1)c2nnc(SCC(=O)O)n2c3ccccc3	6460	1
1962906	predicted	4.33425	2.48515142374211	inhibitor	molregno	1962906	CNC(=O)OCCC(CCC(O)c1ccccc1)N(C)C	10823	1
11380	predicted	4.32616087824001	2.48515142374211	inhibitor	molregno	11380	CC(C)(C)c1cccc(c1)N=Nc2ccc(cc2)C(=O)O	2044	1
11337	predicted	4.37038366121873	2.48515142374211	inhibitor	molregno	11337	CCc1ccc(cc1CC)N=Nc2ccc(cc2)C(=O)O	2000	1
37870	predicted	4.33543369300393	2.48515142374211	inhibitor	molregno	37870	Cc1cc(Oc2ccc(Cl)cc2CC(=O)O)cc(C)c1Cl	196	1
224061	predicted	4.40179921171976	2.48515142374211	inhibitor	molregno	224061	COc1ccc(CCCc2c(O)cc(O)cc2O)cc1O	199	1
1322594	predicted	4.433	2.48515142374211	inhibitor	molregno	1322594	CCOc1ccccc1NC(=O)CCc2nnc(S)[nH]2	8214	1
70851	predicted	4.30121968632009	2.48515142374211	inhibitor	molregno	70851	OCc1ccc(cc1)c2c(Cl)c(Cl)c(O)c(Cl)c2Cl	576	1
1310535	predicted	5.0075	2.48515142374211	inhibitor	molregno	1310535	Sc1nnc(Cc2ccc(Cl)cc2)[nH]1	8338	1
686410	predicted	4.7009829612694	2.48515142374211	inhibitor	molregno	686410	N\C(=N/O)\c1cc(O)cc(O)c1	4475	1
686410	predicted	4.7009829612694	2.48515142374211	inhibitor	molregno	686410	N\C(=N/O)\c1cc(O)cc(O)c1	4475	1
41520	predicted	4.50881752341442	2.48219633449182	inhibitor	molregno	41520	CC(C)(C)C1CSC(SC1)c2ccc(Br)cc2	118	1
554369	predicted	5.64349424957191	2.48167349474859	inhibitor	molregno	554369	Oc1ccc(c(O)c1)c2csc(Nc3ccccc3)n2	3053	1
1914530	predicted	4.39654779060424	2.48133825926139	inhibitor	molregno	1914530	Cl.Cl.Cn1cc(cn1)C(=O)NCc2cncc3CNCCc23	10472	1
1562808	predicted	4.42553498242811	2.4809446892881	inhibitor	molregno	1562808	OC(=O)CNC(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1	5821	1
257066	predicted	4.5965	2.48010839107664	inhibitor	molregno	257066	CNc1nc(SC)nc2ncccc12	1997	1
380486	predicted	4.47177044622614	2.47945557711089	inhibitor	molregno	380486	O=C(c1cccs1)c2cc(nc3NC(=S)NC(=O)c23)c4ccccc4	2901	1
1859898	predicted	4.7575	2.47554092751247	inhibitor	molregno	1859898	Cc1ccc(C)c(c1)c2[nH]c3ccccc3c2C(=O)O	2619	1
953444	predicted	4.32496555021837	2.47376205119488	inhibitor	molregno	953444	NNc1ccc2c(Cl)cc(Cl)c(O)c2n1	5228	1
1472356	predicted	4.30062815077426	2.47349875971436	inhibitor	molregno	1472356	NC(=O)N\N=C\c1c(c2ccccc2)n(CC#C)c3ccccc13	8914	1
1880329	predicted	4.856	2.47163900572017	inhibitor	molregno	1880329	COc1ccccc1OCCC(=O)NCc2ncc(C)c(OC)c2C	10579	1
678347	predicted	4.3575	2.47150274904127	inhibitor	molregno	678347	Cl.CCc1ccc(NC(=N)N)cc1	3494	1
51325	predicted	4.6418094734352	2.47070343860575	inhibitor	molregno	51325	CC1(C)C(=O)Nc2cc3[nH]c(S)nc3cc12	2247	1
1613554	predicted	4.44993681569488	2.46994867671087	inhibitor	molregno	1613554	COc1ccc(cc1)c2c(nnn2c3cc(OC)c(OC)c(OC)c3)C(=O)O	9450	1
1919537	predicted	4.29423239586112	2.46991194059698	inhibitor	molregno	1919537	CN1[C@H](Cn2cncn2)C[C@@H]3CN(Cc4cccc(c4)C#N)CC[C@H]13.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10307	1
1250431	predicted	4.97418540705996	2.46947965669559	inhibitor	molregno	1250431	C[C@@]1(CO)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O	326	1
153442	predicted	4.43912593961867	2.4694796566956	inhibitor	molregno	153442	COc1cc(CC2NCCc3c2[nH]c4ccc(C)cc34)cc(c1OC)[N+](=O)[O-]	1637	1
2044923	predicted	5.2133459819566	2.46947965669559	inhibitor	molregno	2044923	Cc1cc(N)c2cc(NC(=O)Nc3ccc4c(N)cc(C)nc4c3)ccc2n1	87	1
1894091	predicted	4.29132565149677	2.46947965669559	inhibitor	molregno	1894091	CN(C)CCN(Cc1sccc1C)C(=O)c2ccccc2C#N	10141	1
1737518	predicted	4.28440150623051	2.4694796566956	inhibitor	molregno	1737518	CC(C)C(=O)CN1CC[C@]2(C)[C@@H](C)[C@H]1Cc3ccc(O)cc23	242	1
1920935	predicted	4.37774187268755	2.4694796566956	inhibitor	molregno	1920935	Br.Cc1ccc(OCCSC2=NCCN2)cc1	10551	1
464984	predicted	5.8634176221183	2.46947965669559	inhibitor	molregno	464984	CC1=C[C@H]2Cc3occc3C(C)(C)[C@@H]2CC1	881	1
505742	predicted	5.8634176221183	2.46947965669559	inhibitor	drug	FURODYSININ	CC1=C[C@H]2Cc3occc3C(C)(C)[C@H]2CC1	881	1
1304053	predicted	5.86677862007904	2.46947965669559	inhibitor	molregno	1304053	CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1	881	1
1350414	predicted	5.69975	2.46947965669559	inhibitor	molregno	1350414	Nc1ccc(cc1)c2ccccc2F	8572	1
134376	predicted	5.93925	2.46947965669559	inhibitor	molregno	134376	Nc1ccc(cc1)c2cccc(F)c2	4444	1
651101	predicted	4.46085984316004	2.4694796566956	inhibitor	molregno	651101	SC1=C(C(=S)SS1)c2ccccc2	4455	1
1885431	predicted	4.38061245607028	2.46891053520689	inhibitor	molregno	1885431	Cc1cc(CN2CCN(CC2)C(=O)CCc3cccc(F)c3F)on1	7100	1
2086926	predicted	4.5262	2.46873220499132	inhibitor	molregno	2086926	CC1(C)[C@H]2C[C@@H]1[C@]3(C)OC(=O)[C@H](Cc4ccccc4)N=C3C2	11582	1
1705347	predicted	4.2909011736259	2.46869635728021	inhibitor	molregno	1705347	Cl.Cl.NCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)c2ccc(NC(=N)N)cc2	9053	1
1968711	predicted	4.3928494123577	2.46429981343073	inhibitor	molregno	1968711	CCCCCCCCCCc1cn(CC2=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C(=O)NC2=O)nn1	612	1
1869574	predicted	4.88684941235771	2.46035293816134	inhibitor	molregno	1869574	CC(C)C1CN(CCS1)C(=O)c2cc(F)cc3[nH]cnc23	10665	1
1316725	predicted	4.59203063169585	2.4602524644024	inhibitor	molregno	1316725	CN1C(CC(=NO)CC1c2ccccc2)c3ccccc3.CC4(C)C5CCC4(CS(=O)(=O)O)C(=O)C5	6263	1
75066	predicted	4.86264513816703	2.45765063510372	inhibitor	molregno	75066	Cc1cc(C)c2oc(cc2c1C)c3ccc([nH]3)c4oc(cc4)C(=O)O	1487	1
74492	predicted	4.3125	2.45765063510372	inhibitor	molregno	74492	Cc1ccc(C)c2cc(oc12)c3ccc([nH]3)c4ccc(s4)C(=O)O	1487	1
75142	predicted	4.39774117083369	2.45765063510372	inhibitor	molregno	75142	Cc1ccc(C)c2cc(oc12)c3ccc([nH]3)c4oc(cc4)C(=O)O	1487	1
184796	predicted	4.32470549708373	2.45656592104274	inhibitor	molregno	184796	Cc1[nH]cnc1CN2C=Cc3c(CO)cc4ccccc4c3C2=O	1125	1
1897967	predicted	4.33118534646127	2.45647824452045	inhibitor	molregno	1897967	CCc1ccccc1OC2CN(C2)C(=O)CN(C)Cc3ccncc3	10186	1
1532131	predicted	4.29072718523608	2.45605621394378	inhibitor	molregno	1532131	CCCOc1ccc(Oc2nc(NC)nc(n2)N3CCOCC3)nn1	4153	1
393149	predicted	4.42309560891341	2.45326815052694	inhibitor	molregno	393149	CCc1oc(\C=C\2/SC(=NC2=O)NC(c3ccc(C)cc3)c4nn[nH]n4)cc1	2975	1
1913641	predicted	4.4725	2.45286556579704	inhibitor	molregno	1913641	Cl.CC(C)N(C(C)C)C(=O)Cn1c(cc2cccnc12)c3occc3	10661	1
57043	predicted	4.90642745997108	2.45193644788001	inhibitor	molregno	57043	CN(C)CCCN1c2ccccc2Sc3c(Cl)cccc13	48	1
651013	predicted	4.55238433264357	2.45183068401124	inhibitor	molregno	651013	OC(=O)CN1C(=S)S\C(=C/c2ccc(cc2)[N+](=O)[O-])\C1=O	4441	1
622403	predicted	4.80221320720394	2.4515817330265	inhibitor	molregno	622403	OC(=O)COc1ccc(cc1)C(=C2C3CCCC2CCC3)c4ccc(O)cc4	4310	1
650490	predicted	5.00697488115812	2.4515817330265	inhibitor	drug	ANTHOPOGOCHROMENE A	CC(C)CC(=O)C\C(=C\CC[C@]1(C)Oc2cc(C)c(C(=O)O)c(O)c2C=C1)\C	4454	1
1887479	predicted	4.69425	2.4515817330265	inhibitor	molregno	1887479	CC(C)Nc1ncnc2CCN(CCc12)C(=O)CCc3ccccc3	10220	1
1149617	predicted	5.25956711588769	2.4515817330265	inhibitor	molregno	1149617	O\N=C\c1ccc(c2ccc(O)cc2)c(c1O)c3ccc(O)cc3	7513	1
453942	predicted	4.40388835970659	2.4515817330265	inhibitor	molregno	453942	[Li+].O[C@H](CCC(=O)[O-])c1ccc(OCc2ccccc2I)cc1	3736	1
454037	predicted	4.40388835970659	2.4515817330265	inhibitor	molregno	454037	[Li+].OC(CCC(=O)[O-])c1ccc(OCc2cccc(I)c2)cc1	3736	1
454038	predicted	4.40388835970659	2.4515817330265	inhibitor	molregno	454038	[Li+].OC(CCC(=O)[O-])c1ccc(OCc2ccc(I)cc2)cc1	3736	1
1885220	predicted	4.31164805086087	2.4515817330265	inhibitor	molregno	1885220	OC[C@@H](NC(=O)Nc1cccc(c1)C#N)c2ccccc2	10174	1
2074839	predicted	4.58175066962833	2.4515817330265	inhibitor	molregno	2074839	COc1ccc(cc1)C(=O)NNc2c(F)cccc2F	11465	1
1301961	predicted	4.33425	2.4515817330265	inhibitor	molregno	1301961	CSCCCS\C\1=C/CCCCCCCCCC1=C	8118	1
628894	predicted	4.35725066962833	2.4515817330265	inhibitor	molregno	628894	CCCCC1=Cc2ccc(Cl)cc2P(=O)(OCC)O1	4350	1
162987	predicted	4.31682142857143	2.4515817330265	inhibitor	molregno	162987	Nc1c(O)ccc(C(=O)c2ccccc2)c1O	1976	1
271713	predicted	4.29908267535227	2.4515817330265	inhibitor	molregno	271713	CNCc1cc(cc(I)c1O)C(C)(C)C	74	1
198861	predicted	4.33425	2.4515817330265	inhibitor	molregno	198861	CCCCCCSSCCCCCC	1275	1
1320722	predicted	4.745	2.4515817330265	inhibitor	molregno	1320722	CC(NO)(C#N)C(C)(NO)C#N	8162	1
1674323	predicted	4.33425	2.4515817330265	inhibitor	molregno	1674323	OCCSc1ccccc1	9568	1
1354480	predicted	4.36792464347437	2.44947917056936	inhibitor	molregno	1354480	OCCCCCCCCOc1ccccn1	8590	1
98211	predicted	4.496	2.44875225381339	inhibitor	molregno	98211	Clc1ccc(Cl)c(c1)S(=O)(=O)NCCc2c[nH]cn2	478	1
1888792	predicted	4.358	2.44647168671843	inhibitor	molregno	1888792	Cc1ccc2nc(cn2c1)C(=O)N3C[C@H]([C@@H](C3)c4ccccc4)C(=O)O	10513	1
1755743	predicted	4.38715739610867	2.44334684876804	inhibitor	molregno	1755743	CSc1ccc(\C=C\NC=O)cc1	9791	1
385344	predicted	4.5814642101528	2.44133170632294	inhibitor	molregno	385344	Oc1c(O)c(Br)c(COCc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br	2937	1
686082	predicted	4.36295381373824	2.44077347401091	inhibitor	molregno	686082	[Br-].CSc1nn(c[n+]1c2ccccc2)c3ccccc3	4482	1
297374	predicted	4.29190466629352	2.43931021954992	inhibitor	molregno	297374	C\C(=N/NC(=O)c1ccc(O)cc1O)\CC(=O)Nc2c(C)cc(C)cc2C	2320	1
1272462	predicted	4.5466875	2.43916294216705	inhibitor	molregno	1272462	CCCN1C(=O)COc2cc(CNc3ccccc3C)ccc12	7764	1
1345631	predicted	5.53074918408484	2.43838004319313	inhibitor	molregno	1345631	Cn1nc(cc1c2ccc(cc2)C(F)(F)F)c3oc(S)nn3	8537	1
1898825	predicted	4.3365	2.43546862191269	inhibitor	molregno	1898825	CCOc1cc(CNCc2cnc(C)cn2)c(Cl)cc1OC(C)C	10297	1
2092122	predicted	4.33425	2.43290188413183	inhibitor	molregno	2092122	CCOC(=O)[C@@H]1[C@H]2C[C@H](C=C2)[C@@]13C(=O)Sc4ccccc34	11625	1
2092123	predicted	4.33425	2.43290188413183	inhibitor	molregno	2092123	CCOC(=O)[C@H]1[C@H]2C[C@H](C=C2)[C@]13C(=O)Sc4ccccc34	11625	1
1075244	predicted	4.34525580367635	2.43063748359231	inhibitor	molregno	1075244	CCCCCCCCc1ccc(OCC(Cn2ccc3cc(ccc23)C(=O)O)NC(=O)Oc4ccc(F)cc4)cc1	7184	1
1075247	predicted	4.34525580367635	2.43063748359231	inhibitor	molregno	1075247	CCCCCCCCc1ccc(OCC(Cn2ccc3cc(ccc23)C(=O)O)NC(=O)Oc4cccc(F)c4)cc1	7184	1
1075248	predicted	4.34525580367635	2.43063748359231	inhibitor	molregno	1075248	CCCCCCCCc1ccc(OCC(Cn2ccc3cc(ccc23)C(=O)O)NC(=O)Oc4ccccc4F)cc1	7184	1
1075243	predicted	4.34525580367635	2.43063748359231	inhibitor	molregno	1075243	CCCCCCCCc1ccc(OCC(Cn2ccc3cc(ccc23)C(=O)O)NC(=O)Oc4ccccc4)cc1	7184	1
1429440	predicted	4.43825651815872	2.43063748359231	inhibitor	molregno	1429440	CC(C)C#C[C@H](N1CC[C@H](CC(=O)O)C[C@@H]1c2ccc(cc2)C(F)(F)F)c3ccc(Cl)cc3	8815	1
1429441	predicted	4.43825651815872	2.43063748359231	inhibitor	molregno	1429441	CC(C)C#C[C@@H](N1CC[C@@H](CC(=O)O)C[C@H]1c2ccc(cc2)C(F)(F)F)c3ccc(Cl)cc3	8815	1
1729606	predicted	4.52548434995428	2.43063748359231	inhibitor	molregno	1729606	Cc1cc(nn1c2ccc(cc2)S(=O)(=O)N3CCC(=O)N(C4CCCCC4)C3=S)C(=O)O	9603	1
117153	predicted	4.319	2.43063748359231	inhibitor	molregno	117153	CN(C(=O)\C=C\c1ccc(O)c(O)c1)c2ccc(cc2)S(=O)(=O)NC3CCCCC3	1934	1
1752958	predicted	4.688	2.43063748359231	inhibitor	molregno	1752958	CC(C)(C)C1CCc2c(C1)cc(c3ccccc3)n2c4ccc(O)c(c4)C(=O)O	9677	1
447511	predicted	5.11775	2.43063748359231	inhibitor	molregno	447511	OC(=O)[C@H](Cc1ccccc1)Nc2nc(nc3ccccc23)c4ccccc4	3341	1
1915623	predicted	4.42905348220581	2.43063748359231	inhibitor	molregno	1915623	CCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc3ccsc3)C2.OC(=O)C(F)(F)F	10153	1
1752943	predicted	4.881	2.43063748359231	inhibitor	molregno	1752943	OC(=O)c1cc(ccc1O)n2c3CCCCc3cc2c4ccc(Cl)c(Cl)c4	9677	1
703701	predicted	4.96807591688693	2.43063748359231	inhibitor	molregno	703701	Oc1ccc(\C=C\c2onc(\C=C\c3ccc(O)c(O)c3)c2)cc1O	4550	1
109603	predicted	4.42138891357541	2.43063748359231	inhibitor	molregno	109603	OC(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)C3CCCCC3	896	1
479525	predicted	5.5335	2.43063748359231	inhibitor	molregno	479525	CCc1coc(c2ccc3c(CC)cccc3c2O)c1C(=O)O	3776	1
2095649	predicted	4.33425	2.43063748359231	inhibitor	molregno	2095649	CCc1ccc(cc1)[C@@H]2O[C@@H](C)Cn3c2c(C)c4ccccc34	2586	1
2095626	predicted	4.48170638372774	2.43063748359231	inhibitor	molregno	2095626	C[C@H]1Cn2c([C@H](O1)c3cc(C)cc(C)c3)c(C)c4ccccc24	2586	1
599966	predicted	4.33425	2.43063748359231	inhibitor	molregno	599966	CC(=CCC\C(=C\CC\C(=C\CCC(=O)NO)\C)\C)C	4200	1
189580	predicted	5.04675	2.43063748359231	inhibitor	molregno	189580	Brc1ccc(NC(=S)NCCN2CCOCC2)nc1	2148	1
257479	predicted	4.44255	2.43063748359231	inhibitor	molregno	257479	CSc1nc(NC2CCC2)c3cccnc3n1	1974	1
495295	predicted	4.55490512875853	2.42975345144121	inhibitor	molregno	495295	C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=N\OC(=O)N3CCCCC3)/Cc4c(Cl)c(O)cc(O)c4C(=O)O1	1433	1
1351525	predicted	5.30633767068312	2.42931453378005	inhibitor	molregno	1351525	OC1=C(C(=O)Oc2ccccc12)c3csc(Nc4cccc(c4)[N+](=O)[O-])n3	4489	1
393143	predicted	4.831620199942	2.42903234384299	inhibitor	molregno	393143	CCc1oc(\C=C\2/SC(=NC2=O)N[C@H](CC(=O)O)c3ccc(cc3)C#N)cc1	2976	1
460178	predicted	4.38959567936646	2.42888376941386	inhibitor	molregno	460178	CCCCCCCCS(=O)(=O)Nc1ccc(F)cc1C(=O)O	3682	1
1568276	predicted	4.75344882015314	2.42842740321456	inhibitor	molregno	1568276	O[C@H](Cc1ccc(O)cc1)C(=O)c2ccc(O)cc2O	3162	1
1789832	predicted	4.7495	2.42555170864111	inhibitor	molregno	1789832	N\N=C\c1ccc(O)cc1O	3426	1
22002	predicted	4.34718540510796	2.4243234205403	inhibitor	molregno	22002	COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCC3CCCCC3	807	1
1273839	predicted	4.38715739610867	2.42357820135379	inhibitor	molregno	1273839	CSc1ccc(cc1)C2CC(=O)CC(=O)C2	8025	1
2092914	predicted	4.48050066962833	2.42321532658382	inhibitor	molregno	2092914	CC1[C@@H]2CC\C(=C\CC[C@@]3(C)O[C@H]3[C@H]2OC1=O)\C	3320	1
1138528	predicted	4.64703357275927	2.42310977862529	inhibitor	molregno	1138528	CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(Cc4ccc(cc4)C(F)(F)F)c3c2F)C(=O)O	98	1
130456	predicted	4.56246245607028	2.42310977862529	inhibitor	molregno	130456	C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)C)[C@]3(C)C(=O)CC=C13	458	1
322270	predicted	4.77929234115443	2.42124874347051	inhibitor	molregno	322270	[O-][N+](=O)c1ccccc1\N=C(\S)/OCCN2C(=O)c3ccccc3C2=O	2506	1
391640	predicted	4.304	2.41806119594051	inhibitor	molregno	391640	Nc1ccc(NC(=O)c2ccccc2)c(O)c1	2964	1
2062060	predicted	4.33418242494158	2.41795527849746	inhibitor	molregno	2062060	NC(=O)\C(=C\c1ccc(\C=C\C(=O)NO)cc1)\c2ccc(F)cc2	11414	1
122494	predicted	4.50241026640342	2.41795527849746	inhibitor	molregno	122494	CCCCCN(C)C(=N)N\N=C\c1c[nH]c2ccc(O)cc12	1618	1
553631	predicted	4.32825713539402	2.41541883747849	inhibitor	molregno	553631	[Br-].C[n+]1c(cn2ccsc12)c3ccc(\C=N\Nc4nc[nH]n4)cc3	2204	1
50115	predicted	4.60708553156382	2.41508826120581	inhibitor	molregno	50115	CC(O)c1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O	2245	1
648951	predicted	4.46496968632009	2.41508826120581	inhibitor	molregno	648951	CCCCC(=O)Cc1cccc(NC(=O)CCCCl)c1	4433	1
1676008	predicted	5.31270100895502	2.41508826120581	inhibitor	molregno	1676008	Cl.NN(c1ccccc1)c2ccccc2	9557	1
1676008	predicted	5.31270100895502	2.41508826120581	inhibitor	molregno	1676008	Cl.NN(c1ccccc1)c2ccccc2	9557	1
1676008	predicted	5.31270100895502	2.41508826120581	inhibitor	molregno	1676008	Cl.NN(c1ccccc1)c2ccccc2	9557	1
1676008	predicted	5.31270100895502	2.41508826120581	inhibitor	molregno	1676008	Cl.NN(c1ccccc1)c2ccccc2	9557	1
1340582	predicted	4.86254508781302	2.41345151346673	inhibitor	molregno	1340582	[Na+].CC(C)C1=CC23CCC4C(C)(CCCC4(C)C(=O)O)C2CC1C(C3C(=O)[O-])C(=O)O	326	1
1120284	predicted	4.55014564919101	2.41345151346673	inhibitor	molregno	1120284	CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@@H]1[C@H]([C@@H]3C(=O)O)C(=O)O	326	1
1288327	predicted	4.92075	2.41143772162576	inhibitor	molregno	1288327	COc1ccc(OC2(OC(=O)c3ccccc23)c4cc(OC)ccc4OC)cc1	8362	1
191286	predicted	4.60120463210356	2.41139607704283	inhibitor	molregno	191286	CC(C)(O)\C=C\C1=CC(=O)[C@@H]2O[C@@H]2C1=O	1621	1
1914354	predicted	4.3267	2.40986532613277	inhibitor	molregno	1914354	Cl.CC(C)c1nn(C)c(Cl)c1CNCc2ccc(nc2)N(C)C	10707	1
1862445	predicted	4.60371015793032	2.40776546682165	inhibitor	molregno	1862445	Cc1nc(NCCc2ccc(Cl)cc2)cc(n1)C(=O)N3CCOCC3	10629	1
402523	predicted	4.958	2.40762626207557	inhibitor	molregno	402523	OC(=O)c1c(O)cccc1CCc2cc(O)c(O)cc2O	3022	1
84929	predicted	4.34478966505569	2.40650717398024	inhibitor	molregno	84929	Cc1cc(C)nc(NC(P(=O)(O)O)P(=O)(O)O)c1	1446	1
1324119	predicted	4.76134739789382	2.40646414378275	inhibitor	molregno	1324119	CC(=O)Oc1ccc(O)c2CCCCc12	8216	1
400553	predicted	4.547	2.40527307340261	inhibitor	molregno	400553	COc1cc2C(=O)c3cccc(O)c3C(=O)c2c(Cc4ccccc4)c1C(=O)O	3015	1
1301213	predicted	4.35833404166767	2.40527307340261	inhibitor	molregno	1301213	COc1ccc(Nc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F)cc1OC	8098	1
1753470	predicted	4.56449004353713	2.40527307340261	inhibitor	molregno	1753470	CS(=O)(=O)c1cc(C(=O)O)c(NCc2ccccc2)cc1Oc3ccccc3	426	1
431104	predicted	4.37692830934498	2.40527307340261	inhibitor	molregno	431104	CC(C)(C)c1cc(cc(c1OS(=O)(=O)C)[N+](=O)[O-])[N+](=O)[O-]	3270	1
510922	predicted	4.33425	2.40527307340261	inhibitor	molregno	510922	CC(=CCCC1=CC=C(C=O)C(C1)c2ccccc2)C	3358	1
2077708	predicted	5.1115	2.40527307340261	inhibitor	molregno	2077708	Cc1cc(C)n2C(=O)C(=Cc12)c3ccc(cc3)[N+](=O)[O-]	11490	1
1307374	predicted	4.28050580367635	2.40527307340261	inhibitor	molregno	1307374	NC1=NC(=CC(=O)N1)NNc2ccc(Cl)c(Cl)c2	8220	1
1614478	predicted	4.34197766210437	2.40527307340261	inhibitor	molregno	1614478	N[C@@H](CCCNC(=N)N)C(=O)Nc1ccccc1	7108	1
1428247	predicted	4.33425	2.40527307340261	inhibitor	molregno	1428247	CCCCCCCC1SC(=O)c2ccccc12	8795	1
84159	predicted	4.54363465856567	2.40527307340261	inhibitor	molregno	84159	Cc1ccccc1c2nc(N)nc(O)c2Br	809	1
84738	predicted	4.52637020942654	2.40527307340261	inhibitor	molregno	84738	Nc1nc(O)c(Br)c(n1)c2ccc(F)cc2	869	1
83530	predicted	4.69092020942654	2.40527307340261	inhibitor	molregno	83530	Nc1nc(O)c(Br)c(n1)c2cccc(F)c2	809	1
104222	predicted	4.364	2.40527307340261	inhibitor	molregno	104222	COc1ccc(cc1)c2[nH]nc(O)c2N	647	1
1045088	predicted	4.7784829612694	2.40527307340261	inhibitor	molregno	1045088	Nc1nc(cs1)c2ccc(Br)cc2	1268	1
156769	predicted	4.50672819186387	2.40527307340261	inhibitor	molregno	156769	Nc1nc2ccc(I)cc2s1	1469	1
324958	predicted	4.964	2.40527307340261	inhibitor	molregno	324958	CC(=O)C(=O)CCO	2525	1
1296926	predicted	4.39051839406941	2.40356239837172	inhibitor	molregno	1296926	Cc1cc(C)c2c(CSCc3cc(C)cc(C)c23)c1	8278	1
1610689	predicted	4.35547774854187	2.40195620941244	inhibitor	molregno	1610689	COc1ccccc1c2nc(cs2)C3SC[C@H](N3C)C(=O)O	9430	1
1429436	predicted	4.33425	2.39992221428785	inhibitor	molregno	1429436	CC(C)\C=C/[C@H](N1CC[C@H](CC(=O)O)C[C@@H]1c2ccc(cc2)C(F)(F)F)c3ccc(Cl)cc3	8815	1
1429438	predicted	4.33425	2.39992221428785	inhibitor	molregno	1429438	CC(C)\C=C/[C@@H](N1CC[C@@H](CC(=O)O)C[C@H]1c2ccc(cc2)C(F)(F)F)c3ccc(Cl)cc3	8815	1
1855326	predicted	5.2755	2.39549119889713	inhibitor	molregno	1855326	O=C(NCc1ccc2OCOc2c1)c3ccc(nn3)N4CCCCC4	10108	1
2074956	predicted	5.2005	2.39527424687755	inhibitor	molregno	2074956	C[C@H]1CC[C@@H]2C[C@@]3(OC(=O)[C@@]24CC56C[C@@H](CC[C@H](C)C5=C[C@H]4[C@]6(C)O)C(=C)C(=O)O)[C@H]1CC[C@]3(C)O	147	1
117755	predicted	4.37049626186035	2.3944864702497	inhibitor	molregno	117755	CNCc1nnc(s1)c2ccccc2c3ccccc3	1577	1
2083196	predicted	5.1115	2.39186940061484	inhibitor	molregno	2083196	Cc1ccc2c3ccccc3[nH]c2c1C=O	2048	1
1531509	predicted	4.29417022627659	2.38820804134849	inhibitor	molregno	1531509	OC[C@@H]1[C@H]2[C@H](CN(C(=O)Nc3ccccc3)c4ccccc24)N1C(=O)c5ccncc5	9192	1
55973	predicted	4.76514993649403	2.38369986709678	inhibitor	molregno	55973	NC(=N)c1ccc2oc(nc2c1)c3ccc(Oc4ccccc4)cc3	1407	1
1878937	predicted	4.69346017414851	2.38089381016885	inhibitor	molregno	1878937	CCC(C)(C)NC(=O)Nc1nnc(s1)c2ccccn2	10361	1
178158	predicted	4.78039839997677	2.37952504604954	inhibitor	molregno	178158	C[C@@H]([C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c2c(Cl)cccc2Cl)C(=O)O	2302	1
177270	predicted	4.78039839997677	2.37952504604954	inhibitor	molregno	177270	C[C@H]([C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)c2c(Cl)cccc2Cl)C(=O)O	2302	1
1896444	predicted	4.33425	2.37944100354287	inhibitor	molregno	1896444	CCCc1nc(N[C@H]2COC[C@@H]2N3CCCC3)c4cnn(C)c4n1	10517	1
83426	predicted	4.33794715856567	2.37938522583562	inhibitor	molregno	83426	Nc1nc(O)c(Cl)c(n1)c2cccc(F)c2F	809	1
2086939	predicted	4.5262	2.37920717370785	inhibitor	molregno	2086939	CC1(C)[C@H]2CC[C@]1(C)[C@H]3OC(=O)[C@H](Cc4ccccc4)N=C23	11582	1
596958	predicted	4.73003498242811	2.37445325027606	inhibitor	molregno	596958	Cn1c(c2ccccc2)c(C#C)c3cc(C(=O)O)c(O)cc13	4238	1
1752959	predicted	4.88446017414851	2.37291326394387	inhibitor	molregno	1752959	OC(=O)c1cc(ccc1O)n2c(cc3CCc4ccccc4c23)c5ccccc5	9779	1
1416872	predicted	4.46875	2.37291326394387	inhibitor	molregno	1416872	CC(C)(C)C(=O)Nc1ccc(cc1)N2CCN(CC2)C(=O)c3cccs3	8690	1
1852940	predicted	4.37652341430784	2.37291326394387	inhibitor	molregno	1852940	COC(=O)c1cccc2nc(oc12)[C@H]3CCN(C3)C4CCN(C)CC4	10299	1
1893751	predicted	4.4128646631799	2.37291326394387	inhibitor	molregno	1893751	CCOc1ccc(cn1)c2c(ncn2C3CCNC3)c4ccccc4	10097	1
1293665	predicted	4.5425	2.37291326394387	inhibitor	molregno	1293665	Fc1c(F)c(F)c(N\N=C\2/C(=O)Nc3ccccc23)c(F)c1F	935	1
184038	predicted	4.45487105308994	2.37291326394387	inhibitor	molregno	184038	CC(Cc1ccc(O)c(O)c1)NC2CCc3cc(O)ccc3C2	276	1
1288683	predicted	5.42075	2.37291326394387	inhibitor	molregno	1288683	CC(C)(C)\C(=N/Nc1nc2ccccc2[nH]1)\c3ccccn3	8416	1
1326783	predicted	4.36375	2.37291326394387	inhibitor	molregno	1326783	CSc1ncc2C(NC(C)(C)C)Oc3ccccc3c2n1	8306	1
123469	predicted	4.34568937264017	2.37291326394387	inhibitor	molregno	123469	CCCCCCCCNC(=O)Cc1ccc2OCOc2c1	1250	1
1323679	predicted	4.60306714551855	2.37291326394387	inhibitor	molregno	1323679	O=C1N2Cc3ccccc3CN2c4ccccc14	8099	1
1492599	predicted	5.229	2.37291326394387	inhibitor	molregno	1492599	Oc1ccc(\C=C/c2ccc3OCOc3c2)cc1	9003	1
410442	predicted	4.58366287173712	2.37291326394387	inhibitor	molregno	410442	C=CCSc1ncnc2[nH]ncc12	3017	1
1290728	predicted	4.70975547055916	2.37226246801478	inhibitor	molregno	1290728	CCCCC1C(=O)N(N(C1=O)c2ccc(O)c(c2)C(=O)O)c3ccc(cc3)S(=O)(=O)Nc4ccccn4	8389	1
1500990	predicted	4.35475	2.37027916128504	inhibitor	molregno	1500990	COc1ccc(cc1)[n+]2noc([O-])c2Cn3c(nc4ccccc34)c5ccccc5Br	9031	1
1672807	predicted	4.93054547735629	2.36904515355776	inhibitor	molregno	1672807	Cc1ccc(C(O)c2nc(c[nH]2)c3ccccc3)c(C)c1	7864	1
508540	predicted	4.72301585716294	2.36904515355776	inhibitor	molregno	508540	CCCCCCC(=O)NC1CCOC1=O	3617	1
395691	predicted	4.31269230724474	2.36397219575009	inhibitor	molregno	395691	CC[n+]1c(c2ccccc2)c3cc(NC(=O)CCCC(=O)N)ccc3c4ccc(N)cc14	2998	1
117601	predicted	4.92425	2.36206373707969	inhibitor	molregno	117601	Brc1ccc([N+]#[C-])c(Br)c1	1041	1
195411	predicted	4.49225	2.36162916391375	inhibitor	molregno	195411	Nc1nc(N)c2ncn(C[C@@H]3CC[C@H](O3)P(=O)(O)O)c2n1	2121	1
195976	predicted	4.49225	2.36162916391375	inhibitor	molregno	195976	Nc1nc(N)c2ncn(C[C@H]3CC[C@H](O3)P(=O)(O)O)c2n1	2121	1
196007	predicted	4.49225	2.36162916391375	inhibitor	molregno	196007	Nc1nc(N)c2ncn(C[C@@H]3CC[C@@H](O3)P(=O)(O)O)c2n1	2121	1
195978	predicted	4.49225	2.36162916391375	inhibitor	molregno	195978	Nc1nc(N)c2ncn(C[C@H]3CC[C@@H](O3)P(=O)(O)O)c2n1	2121	1
1420123	predicted	4.40825580367635	2.35552758759352	inhibitor	molregno	1420123	C1CCC(CC1)Nc2c(nc3cnccn23)c4ccccc4	4906	1
335104	predicted	5.16125	2.35531484714084	inhibitor	molregno	335104	OC(=O)c1ccccc1Nc2nccc(n2)c3cc4ccccc4s3	1892	1
145691	predicted	4.55607883477226	2.35360893368313	inhibitor	molregno	145691	CCOc1cc(O)c2C(=O)CC(Oc2c1)c3ccc(OC)c(O)c3	1306	1
1742261	predicted	4.29225	2.35204719477932	inhibitor	molregno	1742261	Cl.Cc1cccc2c(Nc3ccc(OCCC(=O)O)cc3)c4ccccc4nc12	9702	1
1726710	predicted	4.88575	2.35034506388363	inhibitor	molregno	1726710	Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1c3sc4CCCCc4c3C#N	9594	1
1879639	predicted	4.33413501313445	2.34914684134588	inhibitor	molregno	1879639	Cc1ccccc1C(NC(=O)Cn2cc(nn2)C3CC3)C4CC4	10468	1
1414765	predicted	4.801	2.34707495935825	inhibitor	molregno	1414765	OC(=O)C(F)(F)F.Oc1ccc(NS(=O)(=O)c2ccccc2F)c3cccnc13	8692	1
1886559	predicted	4.38321671248448	2.34164901981968	inhibitor	molregno	1886559	CC(C)C(=O)N1CC[C@H]2N(C)CC[C@]2(CC1)C(=O)Nc3ccccc3	10437	1
249973	predicted	4.3134960825995	2.33906096385351	inhibitor	molregno	249973	CC(Cc1cccc(O)c1)NCC#C	2188	1
1231399	predicted	4.58921017414851	2.33766602304158	inhibitor	molregno	1231399	Cc1ccc(Oc2ccc(NS(=O)(=O)c3cccc(c3)C(=O)O)cc2)cc1	2442	1
1269187	predicted	4.4608319751164	2.33325267319347	inhibitor	molregno	1269187	CC(C)CCN(Cc1ccc(cc1c2ccc(cc2)C(F)(F)F)C(=O)O)c3ccc(cc3)C(F)(F)F	7980	1
1900898	predicted	4.80975	2.33142740340344	inhibitor	molregno	1900898	COc1cccc(c1)[C@H]2CN(C\C(=C\C)\C)C[C@@H]2N	10627	1
1919440	predicted	4.29253491229497	2.32777686382339	inhibitor	molregno	1919440	COC1COC2(CCN(Cc3ccc4ccccc4n3)CC2)C1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F	10401	1
1348778	predicted	4.64925671051536	2.32777686382339	inhibitor	molregno	1348778	CC(C)[C@H](NC(=O)c1onc(c1)c2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)C(=O)O	8560	1
321498	predicted	4.33425	2.32777686382339	inhibitor	molregno	321498	COc1cccc(c1)C#C[C@H](O)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2CCCCCCC(=O)O	2500	1
1070287	predicted	4.9373459819566	2.32777686382339	inhibitor	molregno	1070287	Oc1ccc2[nH]c(nc2c1)c3ccc4nc([nH]c4c3)c5ccc6nc[nH]c6c5	1422	1
1901262	predicted	4.32928432902038	2.32777686382339	inhibitor	molregno	1901262	Cc1ccccc1[C@@H]2CN(Cc3ccc(nc3)C(F)(F)F)C[C@H]2C(=O)O	10651	1
1900405	predicted	4.33425	2.32777686382339	inhibitor	molregno	1900405	CN1CC[C@H]2CN(C[C@@H]12)C(=O)COCc3nc4cc(F)ccc4[nH]3	10553	1
100707	predicted	4.4045	2.32777686382339	inhibitor	molregno	100707	I.CNc1ccc2cc(C)c3c(c2c1)c4cc(OC)ccc4n3C	758	1
100707	predicted	4.4045	2.32777686382339	inhibitor	molregno	100707	I.CNc1ccc2cc(C)c3c(c2c1)c4cc(OC)ccc4n3C	758	1
1871589	predicted	4.31920532420874	2.32777686382339	inhibitor	molregno	1871589	COCc1nc(cs1)C(=O)NS(=O)(=O)c2ccc(OC)c(C)c2	10425	1
1900214	predicted	4.2945	2.32777686382339	inhibitor	molregno	1900214	CCCSCC(=O)N1CCN(CC1C)c2ccc(OC)cc2	10518	1
1310608	predicted	4.63279433075463	2.32777686382339	inhibitor	molregno	1310608	Cc1[nH]c2NC(=S)N=C(NC(=S)N)c2c1Cc3ccccc3	8259	1
1862104	predicted	4.64516026640342	2.32777686382339	inhibitor	molregno	1862104	CCn1ccc(n1)c2cc(C(=O)O)n3ncc(Br)c3n2	10599	1
116804	predicted	4.30555841599123	2.32777686382339	inhibitor	molregno	116804	CCC1=C([C@H](C)c2ccccc12)c3ccc(O)cc3	1665	1
116805	predicted	4.30555841599123	2.32777686382339	inhibitor	molregno	116805	CCC1=C([C@@H](C)c2ccccc12)c3ccc(O)cc3	1665	1
1487481	predicted	4.36070369805433	2.32777686382339	inhibitor	molregno	1487481	CCCOP1(=S)Oc2ccc(Br)cc2CN1CC=C	8957	1
210684	predicted	4.306	2.32777686382339	inhibitor	molregno	210684	COc1ccc(Cc2c(O)[nH]nc2C(F)(F)F)cc1	515	1
677722	predicted	4.29075325907936	2.32777686382339	inhibitor	molregno	677722	Cl.COC(=O)C(CN)c1c[nH]c2ccc(O)cc12	1876	1
471237	predicted	4.49355816824426	2.32777686382339	inhibitor	molregno	471237	Nc1[nH]nc2NC(=CC(=O)c12)c3ccccc3	3501	1
22521	predicted	4.43496684650196	2.32777686382339	inhibitor	drug	BENZO[1,2,5]THIADIAZOLE	c1ccc2nsnc2c1	1738	1
402524	predicted	4.56246245607028	2.3259128356151	inhibitor	molregno	402524	OC(=O)c1c(O)cccc1CCc2cc(O)ccc2O	3022	1
1902792	predicted	4.38215871830528	2.32431479243877	inhibitor	molregno	1902792	Fc1ccc(NC2CCCN(C2)C(=O)c3ccc(F)c(F)c3)cc1	5725	1
2054384	predicted	5.39	2.32410460901928	inhibitor	molregno	2054384	COc1c(O)c(O)cc2OC(=CC(=O)c12)c3ccc(O)cc3	1072	1
1502639	predicted	4.66516395756252	2.316885555591	inhibitor	molregno	1502639	Cc1c2CCOc2nc3ccc(O)cc13	9043	1
1744979	predicted	4.71320082385073	2.31250490809494	inhibitor	molregno	1744979	COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Br)cc2)c3ccccc13	9719	1
1900010	predicted	4.72775	2.30868691916282	inhibitor	molregno	1900010	C(N1CCCN(CC1)c2ncnc3[nH]ccc23)c4cccs4	10483	1
1607506	predicted	4.37176226271294	2.30709159747042	inhibitor	molregno	1607506	CC(C)c1ccc2c3CCCC(C)(C)c3ccc2c1	9411	1
53284	predicted	4.38369752157196	2.30145824714247	inhibitor	molregno	53284	ONC(=N)Nc1ccccc1	1851	1
476834	predicted	4.58504492235584	2.2984175135099	inhibitor	molregno	476834	[O-][N+](=O)c1cnc(Sc2nc3ccc(Cl)cc3s2)s1	3427	1
476829	predicted	4.58504492235584	2.2984175135099	inhibitor	molregno	476829	[O-][N+](=O)c1cnc(Sc2nc3cc(Cl)ccc3s2)s1	3427	1
1622300	predicted	4.3608013863347	2.29385475756234	inhibitor	molregno	1622300	CCOC(=O)Cn1cnc2c(NC3CCCC3)nc(NCc4ccc(cc4)C5CCCCC5)nc12	9495	1
78515	predicted	4.87436976549109	2.29191581143538	inhibitor	molregno	78515	OC(=O)CCc1cc(Br)c(O)c(c1)c2[nH]c3ccccc3c2Cc4ccccc4	1955	1
1919300	predicted	4.51265647598265	2.28959697450226	inhibitor	molregno	1919300	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.O=C1N(CCC12CCCN(Cc3ccccn3)C2)c4ccsc4	10418	1
1888649	predicted	4.3525	2.28723649298621	inhibitor	molregno	1888649	CN1CCN(CC1)C(=O)Nc2ccccc2Sc3c(C)n[nH]c3C	10409	1
582326	predicted	4.80150934461324	2.28616639982	inhibitor	molregno	582326	OC(=O)c1cc2NC(=C(C(=O)n2n1)c3ccccc3)c4ccc(OCc5ccccc5)cc4	4077	1
705805	predicted	4.422	2.28525789544874	inhibitor	molregno	705805	Cl.CN1CCc2c(Cl)c(O)c(O)cc2[C@H](C1)c3cccc(C)c3	19	1
1677062	predicted	4.49975033481416	2.28502929354868	inhibitor	molregno	1677062	Sc1nnc(NC2CCCCC2)s1	5402	1
2092075	predicted	4.45306714551855	2.28196099663803	inhibitor	molregno	2092075	CCc1nn(CCO)nc1Cc2cc(Cl)cc(Cl)c2	11624	1
1094828	predicted	4.87224872848836	2.27748499331634	inhibitor	molregno	1094828	CC(=O)N1CCN=C1SCc2cccc(C)c2	5380	1
1867462	predicted	4.673	2.27687034472855	inhibitor	molregno	1867462	Cc1onc(CN2CCN(Cc3ccc(cc3OC(F)F)C#N)CC2)c1	10357	1
1872305	predicted	4.28825	2.27687034472855	inhibitor	molregno	1872305	COCc1cc(nc(n1)C(C)(C)C)N(C)Cc2ccccn2	10535	1
642060	predicted	4.37468369300393	2.27687034472855	inhibitor	molregno	642060	Cc1ccc(O)c(SCCCCP(=O)(O)O)c1	1711	1
1322955	predicted	4.33247718523608	2.27356112939865	inhibitor	molregno	1322955	CC(=O)c1ccc(NC(=O)\C(=N\NC(=S)N)\CC(=O)\C=C\c2ccccc2)cc1	8229	1
1110569	predicted	5.7485	2.27218321026329	inhibitor	molregno	1110569	COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cc1	450	1
216555	predicted	4.29928616772621	2.26753989156054	inhibitor	molregno	216555	OC(=O)c1ccccc1NC(=O)c2cccc(Oc3ccc4ccccc4c3)c2	1892	1
1037316	predicted	5.38575	2.26668904090958	inhibitor	molregno	1037316	Sc1nc(n[nH]1)c2ccc(Cl)cc2Cl	7049	1
1289321	predicted	4.34176828069346	2.25855629486499	inhibitor	molregno	1289321	Cc1ccc(NC(=O)C2=Cc3cc(ccc3OC2=O)N=Nc4ccccc4C(=O)O)cc1	8127	1
1623653	predicted	4.449	2.25855629486499	inhibitor	molregno	1623653	COc1ccc(cc1)c2cc(NC(=O)c3ccc(cc3)c4ccccc4)c(s2)C(=O)O	192	1
511053	predicted	5.68533732173718	2.25772035218511	inhibitor	molregno	511053	CC1CC(=CC=C1C=O)\C=C\C2=C(C)CCCC2(C)C	3278	1
479460	predicted	4.6594921875	2.25723706568378	inhibitor	molregno	479460	CCc1cccc2c(O)c(ccc12)c3occ(C)c3C(=O)O	3776	1
333450	predicted	4.8103094734352	2.25554845683922	inhibitor	molregno	333450	Oc1[nH]c2ccccc2c1N=Nc3n[nH]c4c5ccccc5nc4n3	2572	1
1920601	predicted	4.54256812349072	2.25141708518113	inhibitor	molregno	1920601	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.FC1(F)CCN(Cc2cccnc2)CC13CCN(C3)c4ccccc4	10585	1
1075240	predicted	4.34525580367635	2.25141708518113	inhibitor	molregno	1075240	CCCCCCCCc1ccc(OCC(Cn2ccc3cc(ccc23)C(=O)O)NC(=O)c4ccccc4)cc1	7184	1
1916466	predicted	4.33425	2.25141708518113	inhibitor	molregno	1916466	OC(=O)C(F)(F)F.O=C(NC[C@H]1OC[C@@H]2CN(Cc3occc3)CC[C@H]12)c4cscn4	10526	1
605511	predicted	4.38165862598641	2.25141708518113	inhibitor	molregno	605511	OC[C@H]1OC([C@H](O)[C@@H]1O)n2c3NC(=O)NC(=O)c3nc2OCc4ccccc4	364	1
393148	predicted	4.33425	2.25141708518113	inhibitor	molregno	393148	CCc1oc(\C=C\2/SC(=NC2=O)NC(c3ccccc3)c4nn[nH]n4)cc1	2975	1
648914	predicted	4.4567640326043	2.25141708518113	inhibitor	molregno	648914	Sc1nnc(CCNc2nc3ccccc3s2)n1\N=C\c4ccccc4	4426	1
1901299	predicted	4.2960625	2.25141708518113	inhibitor	molregno	1901299	NC(=O)CCC1CCCN(C1)c2ncnc3COc4ccccc4Cc23	10652	1
1314557	predicted	4.74775066962833	2.25141708518113	inhibitor	molregno	1314557	C\C(=N/O)\c1cccc(Nc2c3ccoc3nc4ccccc24)c1	7549	1
1559389	predicted	4.31270324321392	2.25141708518113	inhibitor	molregno	1559389	Oc1ccc(\C=C\2/SC(=S)N(C2=O)c3ccc(Cl)cc3)cc1O	9202	1
1559396	predicted	4.31270324321392	2.25141708518113	inhibitor	molregno	1559396	Oc1ccc(\C=C\2/SC(=S)N(C2=O)c3cccc(Cl)c3)cc1O	9202	1
1859678	predicted	4.653	2.25141708518113	inhibitor	molregno	1859678	CC(C)c1ccc(cc1)n2nnc(C(=O)O)c2c3ccccn3	10112	1
566891	predicted	4.33425	2.25141708518113	inhibitor	molregno	566891	CC\C=C/C\C=C/[C@@H](O)[C@H](O)[C@@H](O)CCCCCCCC(=O)O	3704	1
1301504	predicted	4.31244595355928	2.25141708518113	inhibitor	molregno	1301504	COc1ccc(C(=O)O)c(Cc2ccc3ccccc3c2)c1	8087	1
463095	predicted	4.38200897094711	2.25141708518113	inhibitor	molregno	463095	Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c3c(O)cccc3O	1306	1
105072	predicted	4.33425	2.25141708518113	inhibitor	molregno	105072	CCCN(CCC)CCc1cccc(NS(=O)(=O)C)c1	1707	1
1739595	predicted	4.33425	2.25141708518113	inhibitor	molregno	1739595	OC(=O)CCOc1ccccc1N(CCCl)CCCl	9685	1
1740112	predicted	4.33425	2.25141708518113	inhibitor	molregno	1740112	OC(=O)CCOc1cccc(c1)N(CCCl)CCCl	9686	1
1354483	predicted	4.41060244098466	2.25141708518113	inhibitor	molregno	1354483	OCCCCCCCCCCCOc1ccccn1	8590	1
1755577	predicted	4.30225580367635	2.25141708518113	inhibitor	molregno	1755577	Clc1cc(Cl)c(cc1Cl)N=C2NCCN2	9772	1
465109	predicted	5.0341609870898	2.25141708518113	inhibitor	molregno	465109	O[C@@]12CCO[C@@H]1CC(=O)CC2	3321	1
1500354	predicted	4.552871250542	2.24594127581105	inhibitor	molregno	1500354	OC(=O)CN1C(=S)S\C(=C/c2ccc3cc(OCc4ccccc4Cl)ccc3c2)\C1=O	2396	1
1500355	predicted	4.338121250542	2.24594127581105	inhibitor	molregno	1500355	OC(=O)CN1C(=S)S\C(=C/c2ccc3cc(OCc4cccc(Cl)c4)ccc3c2)\C1=O	2396	1
593158	predicted	4.3401547367176	2.24318708470797	inhibitor	drug	TRANS-SCIRPUSIN B	Oc1cc(O)cc(c1)[C@@H]2[C@H](Oc3cc(O)cc(\C=C\c4ccc(O)c(O)c4)c23)c5ccc(O)c(O)c5	3317	1
1751953	predicted	4.32032947061435	2.24203401602913	inhibitor	molregno	1751953	Cl.CCC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C	242	1
1472397	predicted	4.33425	2.23553859475169	inhibitor	molregno	1472397	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccccc2C	7803	1
1472396	predicted	4.33425	2.23553859475169	inhibitor	molregno	1472396	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccc(C)cc2	7803	1
1472395	predicted	4.33425	2.23553859475169	inhibitor	molregno	1472395	CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2cccc(C)c2	7803	1
109509	predicted	4.44140647598264	2.23495708423481	inhibitor	molregno	109509	CCc1ccc(NC(=O)c2ccc(cc2)C(=O)O)cc1CC	947	1
461370	predicted	4.39981819920127	2.23176448195661	inhibitor	molregno	461370	CCCCCCCCCS(=O)(=O)Nc1ccccc1C(=O)O	3682	1
453941	predicted	4.28323362298899	2.22600812240026	inhibitor	molregno	453941	[Li+].OC(CCC(=O)[O-])c1ccc(OCc2ccccc2I)cc1	3736	1
23646	predicted	4.6919696772877	2.2186627464736	inhibitor	molregno	23646	CNc1ccc(cc1)C(=O)NC(C)c2ccccc2	1678	1
74675	predicted	4.96196968632009	2.20666806169661	inhibitor	molregno	74675	OC(=O)c1ccc(c(F)c1)c2ccc([nH]2)c3oc4c(Cl)cccc4c3	136	1
2078080	predicted	4.40884667509993	2.20293275049511	inhibitor	molregno	2078080	CC(C)(C)C(=O)COc1ccc2C(=CC(=O)Oc2c1)C(F)(F)F	11487	1
647051	predicted	4.80982272600963	2.20015714180009	inhibitor	molregno	647051	CC[C@H]1CCC[C@@](C)(COC(=O)C)[C@H]2C=C[C@H](C)[C@@H]12	4418	1
1439351	predicted	4.52770849011004	2.19782766204252	inhibitor	molregno	1439351	CNc1ccc(cc1)c2oc3ccc(OCCOCCOCC[18F])cc3n2	3765	1
123401	predicted	4.3962952297508	2.19040797927198	inhibitor	drug	4',5-DIHYDROXY-DICLOFENAC	OC(=O)Cc1cc(O)ccc1Nc2c(Cl)cc(O)cc2Cl	90	1
217343	predicted	5.74575	2.18667388785894	inhibitor	molregno	217343	OC(=O)c1ccccc1NC(=O)c2ccc(cc2)C(=O)c3ccc4ccccc4c3	1879	1
1301354	predicted	4.3275	2.18667388785894	inhibitor	molregno	1301354	OC(=O)c1nc2ccc(cc2nc1Nc3ccc(F)cc3)C(F)(F)F	8098	1
287151	predicted	4.49539722985721	2.18667388785895	inhibitor	molregno	287151	Nc1nc(N)c2cc(NCc3ccccc3O)ccc2n1	717	1
285693	predicted	4.49539722985721	2.18667388785895	inhibitor	molregno	285693	Nc1nc(N)c2cc(NCc3cccc(O)c3)ccc2n1	702	1
1549219	predicted	4.39051839406941	2.18028799032358	inhibitor	molregno	1549219	CC(C)(C)[C@@H]1CC[P@](=O)(CC1)c2ccccc2	8426	1
493834	predicted	4.33425	2.17970777849338	inhibitor	molregno	493834	CCCCCCCCCc1cccc(O)c1	3381	1
153447	predicted	4.47698225993563	2.16775622737876	inhibitor	molregno	153447	COc1ccc(CC2NCCc3c2[nH]c4ccc(C)cc34)c(c1OC)[N+](=O)[O-]	1637	1
359886	predicted	4.2955	2.1641056877987	inhibitor	molregno	359886	OC(=O)c1ccc2C(=C(c3cocc3)S(=O)(=O)c2c1)C4CCCC4	2757	1
151790	predicted	5.229	2.1641056877987	inhibitor	molregno	151790	C\C(=C/[C@@]1(C)SC(=C(C)C1=O)O)\C=C\c2ccccc2	415	1
559607	predicted	4.3365	2.16200681576338	inhibitor	molregno	559607	OC(=O)c1cccc(Nc2nc(cs2)c3ccccc3)c1	3815	1
1471292	predicted	4.46357969124422	2.14942601264196	inhibitor	molregno	1471292	Clc1ccc(NCCN2C(=O)OC(C2=O)c3ccccc3)cc1	8895	1
422899	predicted	5.411	2.12630338239477	inhibitor	molregno	422899	Oc1ccc(CC2(O)Oc3cc(O)ccc3C2=O)cc1	3163	1
1306251	predicted	4.31946686954386	2.12592579847757	inhibitor	molregno	1306251	NC1=C(N=Nc2c(Br)cc(cc2Br)S(=O)(=O)N)C(=O)NC(=S)N1	8257	1
2076335	predicted	4.5545	2.12592579847757	inhibitor	molregno	2076335	COc1ccc2C(=O)C=C(Oc2c1)c3cocc3	1760	1
493168	predicted	4.39341026640342	2.12592579847757	inhibitor	molregno	493168	Oc1ccc(Nc2ccc(O)cc2)cc1	1464	1
1828616	predicted	4.38962885656498	2.12459409583064	inhibitor	molregno	1828616	CC[C@H](C)[C@H](N1Cc2c(O)c(C\C=C(/C)\CC\C=C(/C)\C(=O)O)c(O)cc2C1=O)C(=O)O	9995	1
391649	predicted	4.32207408262663	2.12229729574141	inhibitor	molregno	391649	Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(O)c1	2963	1
1863423	predicted	4.39718369300393	2.10913399116973	inhibitor	molregno	1863423	CC(C)c1ccc(CC2(C)Cc3cc(CC(=O)O)ccc3O2)cc1	10239	1
1754700	predicted	4.91890739610867	2.10913399116973	inhibitor	molregno	1754700	CCCCc1cccc2c3CCCC(CC)(CC(=O)O)c3[nH]c12	9796	1
1880076	predicted	4.39954870472197	2.10913399116973	inhibitor	molregno	1880076	CCC(C)Oc1cc(ccn1)C(=O)Nc2nnc([nH]2)C(C)C	10538	1
1705144	predicted	4.57770426070042	2.10270066071335	inhibitor	molregno	1705144	Cl.Cl.NC(=N)c1ccc(cc1)c2onc(c2)c3cccc(c3)C(=N)N	3967	1
256884	predicted	4.7558689468704	2.10270066071335	inhibitor	molregno	256884	Cl.Cl.NC(=N)c1ccc(cc1)c2oc(nc2)c3ccc(cc3)C(=N)N	1096	1
256884	predicted	4.7558689468704	2.10270066071335	inhibitor	molregno	256884	Cl.Cl.NC(=N)c1ccc(cc1)c2oc(nc2)c3ccc(cc3)C(=N)N	1096	1
257104	predicted	4.7558689468704	2.10270066071335	inhibitor	molregno	257104	Cl.Cl.NC(=N)c1ccc(cc1)c2oc(nn2)c3ccc(cc3)C(=N)N	1096	1
257104	predicted	4.7558689468704	2.10270066071335	inhibitor	molregno	257104	Cl.Cl.NC(=N)c1ccc(cc1)c2oc(nn2)c3ccc(cc3)C(=N)N	1096	1
416553	predicted	5.20095549708373	2.10082754113686	inhibitor	molregno	416553	OCCOn1c(nc2ccc(cc12)[N+](=O)[O-])c3ccccc3	3128	1
1417288	predicted	4.33121740714688	2.09355419981648	inhibitor	molregno	1417288	Cc1cccc(C)c1NC(=O)CN2CCN(CC2)c3ccc(F)cc3	2405	1
1288449	predicted	4.6765	2.09355419981648	inhibitor	molregno	1288449	CCOC(=O)c1ccc(cc1)N=Nc2cc(ccc2O)C(=O)OCC	8387	1
239477	predicted	4.40075	2.08647510613768	inhibitor	molregno	239477	[Na+].CC(C)C1CCC(CC1)OC(C)(Cc2ccc(Cl)cc2)C(=O)[O-]	469	1
643269	predicted	4.50241026640342	2.08409536957639	inhibitor	molregno	643269	CC(C)NC(=N)c1cccc(c1)c2oc(cc2)c3ccc(cc3)\C(=N\C(C)C)\N	2440	1
482595	predicted	4.65966244790001	2.07493026220799	inhibitor	drug	ESCHWEILENOL A	Oc1ccc(Oc2cc3C(=O)Oc4c(O)c(O)cc5C(=O)Oc(c2O)c3c45)c(O)c1O	1808	1
1612053	predicted	5.17875066962833	2.07493026220799	inhibitor	molregno	1612053	ON1C(=O)\C(=C(/O)\c2ccccc2)\c3ccc(NC(=O)c4cccs4)cc13	9447	1
1168925	predicted	5.47770961034197	2.06590298218389	inhibitor	molregno	1168925	OC(=O)c1ccccc1C(=O)Nc2ccc(Oc3ccc4ccccc4c3)c(Cl)c2	6431	1
514445	predicted	4.85125	2.06590298218389	inhibitor	molregno	514445	CN(C)c1ccc(cc1)N2Cc3cc(OCC[18F])ccc3C2=O	3629	1
1175659	predicted	4.37668937264017	2.06453467639132	inhibitor	molregno	1175659	O=C1NC(=NC(=C1C#N)c2ccccc2)SCOCc3ccccc3	5552	1
1868193	predicted	4.43885602492206	2.0631801551258	inhibitor	molregno	1868193	NS(=O)(=O)c1ccc(N2CCN(CC2)c3ccccc3)c(c1)C#N	3399	1
993844	predicted	4.37666162657977	2.0383495872429	inhibitor	molregno	993844	CCON=C1C(C)(C)C(C)(C)C(C)(C)C1(C)C	5689	1
1145506	predicted	4.52770849011004	2.02755482639149	inhibitor	molregno	1145506	CNc1ccc(cn1)c2oc3ccc(OCCOCCOCC[18F])cc3c2	3765	1
1378046	predicted	5.15325	2.00043451177402	inhibitor	drug	ZOFENOPRIL CALCIUM	[Ca+2].C[C@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])Sc3ccccc3.C[C@H](CSC(=O)c4ccccc4)C(=O)N5C[C@H](C[C@H]5C(=O)[O-])Sc6ccccc6	1232	1
1378046	predicted	5.15325	2.00043451177402	inhibitor	drug	ZOFENOPRIL CALCIUM	[Ca+2].C[C@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)[O-])Sc3ccccc3.C[C@H](CSC(=O)c4ccccc4)C(=O)N5C[C@H](C[C@H]5C(=O)[O-])Sc6ccccc6	1232	1
1562024	predicted	4.48236676308262	2.00043451177402	inhibitor	molregno	1562024	CC1(C)CC=C(c2cnc3ccccc3c2)c4cc(ccc14)C(=O)Nc5ccc(cc5)C(=O)O	1310	1
843539	predicted	4.3577	2.00043451177402	inhibitor	molregno	843539	CCN(C(=O)CN1CCCc2ccccc12)C3=C(N)N(Cc4ccccc4)C(=O)NC3=O	5309	1
1500345	predicted	4.338121250542	2.00043451177402	inhibitor	molregno	1500345	Cc1ccc(COc2ccc3cc(\C=C\4/SC(=S)N(CC(=O)O)C4=O)ccc3c2)cc1C	2396	1
1346212	predicted	5.031	2.00043451177402	inhibitor	molregno	1346212	[Li+].Cc1cccc(CCC2=CC(=O)N3[C@@H](CSC3=C2c4c[nH]c5ccccc45)C(=O)[O-])c1	8540	1
1360738	predicted	4.31084189464997	2.00043451177402	inhibitor	molregno	1360738	Cc1cccc(c1)N2C(=S)NC(=O)\C(=C\c3oc(CN(CCC#N)S(=O)(=O)C)cc3)\C2=O	8612	1
38243	predicted	4.35112825748386	2.00043451177402	inhibitor	molregno	38243	CC(=O)OC1=C(C[C@H]2Cc3cc4cccc(O)c4c(O)c3C(=O)[C@H]2C1)Sc5ccccc5	791	1
1287387	predicted	4.70425	2.00043451177402	inhibitor	molregno	1287387	CC(=O)c1c(O)cc(O)c(c1O)c2c(C)cc(O)c3C(=O)c4c(O)cccc4C(=O)c23	1986	1
1970286	predicted	4.85635984316004	2.00043451177402	inhibitor	molregno	1970286	OC(=O)[C@@H](CC(=O)NC1CCCCCCC1)NC(=O)c2csc(n2)c3ccccc3	10879	1
1173721	predicted	4.4771849020328	2.00043451177402	inhibitor	molregno	1173721	CC1=C(Cl)C(=O)C(=C(N1)C(=O)O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2	7608	1
170987	predicted	4.32204742216902	2.00043451177402	inhibitor	molregno	170987	[I-].Cc1ccc2[n+](C)c(cn2c1)c3ccc(\C=N\Nc4nc(N)nc(N)n4)cc3	2198	1
1672648	predicted	4.7885	2.00043451177402	inhibitor	molregno	1672648	C[C@@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)O)Sc3ccccc3	1232	1
1471554	predicted	4.43163648442817	2.00043451177402	inhibitor	molregno	1471554	CCCNC(=S)NS(=O)(=O)c1ccc(cc1)N2N=C(CCC2=O)c3ccccc3	8906	1
397662	predicted	4.91017464347437	2.00043451177402	inhibitor	molregno	397662	[Na+].[O-]C(=O)C1C\C(=C/2\NC(=O)N(C2=O)c3ccccc3)\c4ccc(Cl)cc4N1	3006	1
1164199	predicted	4.65001807017097	2.00043451177402	inhibitor	molregno	1164199	OC(=O)c1cnc2cc(c3ccc4ccccc4c3O)c5ccccc5c2n1	7548	1
1164190	predicted	4.65001807017097	2.00043451177402	inhibitor	molregno	1164190	OC(=O)c1cnc2cc(c3c(O)ccc4ccccc34)c5ccccc5c2n1	7548	1
1295287	predicted	5.088	2.00043451177402	inhibitor	molregno	1295287	OC(=O)c1nc2ccc(cc2nc1NCc3ccc(F)cc3)C(F)(F)F	8343	1
1300135	predicted	4.38503174394765	2.00043451177402	inhibitor	molregno	1300135	Cc1ccc(cc1)S(=O)(=O)NC(=O)C2C(=O)CC3(CCCCC3)CC2=O	8248	1
1340823	predicted	4.36455918034825	2.00043451177402	inhibitor	molregno	1340823	[Na+].OS(=O)CCCCCSSCCCCSSCCCCCS(=O)[O-]	8412	1
353208	predicted	4.33597594330987	2.00043451177402	inhibitor	molregno	353208	Oc1c(Br)cc2CCNC(=O)CCc3ccc(Oc1c2)c(c3)N=[N+]=[N-]	2698	1
10210	predicted	4.80377192950547	2.00043451177402	inhibitor	molregno	10210	FC(F)(F)S(=O)(=O)CS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	1160	1
177092	predicted	4.6898047289886	2.00043451177402	inhibitor	molregno	177092	CN(C)c1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1	524	1
643320	predicted	4.37375	2.00043451177402	inhibitor	molregno	643320	CCNc1cc2OC3=C\C(=N\CC)\c4ccccc4C3=Nc2cc1C	2504	1
1571885	predicted	4.28484797677964	2.00043451177402	inhibitor	molregno	1571885	OC(=O)CSc1nnc(c2ccc(F)cc2)n1c3ccc(Cl)cc3	6460	1
64772	predicted	4.40125	2.00043451177402	inhibitor	molregno	64772	CCCC\C=N\CCCNc1[nH]cc(C)c2nc3ccncc3c12	1237	1
1288031	predicted	4.4511606404049	2.00043451177402	inhibitor	molregno	1288031	Cc1cc(C)c2C(=C(C(=O)Oc2c1)S(=O)(=O)c3ccc(Cl)cc3)O	2268	1
1865538	predicted	4.39257449332864	2.00043451177402	inhibitor	molregno	1865538	Cc1ccc(cc1)n2c(SCC(=O)O)nnc2c3ccccc3	6460	1
1901400	predicted	4.67218266640411	2.00043451177402	inhibitor	molregno	1901400	COc1cccc(CN(C)Cc2nc3cc(C)ccc3[nH]2)c1O	10101	1
1751647	predicted	4.57490348410718	2.00043451177402	inhibitor	molregno	1751647	CCCCCC(O)CCCN(CCCCCCC(=O)O)C(=O)N	3804	1
443527	predicted	4.33425	2.00043451177402	inhibitor	molregno	443527	CC\C=C/CC(O)C(O)\C=C\C(O)CCCCCCCC(=O)O	3704	1
556283	predicted	4.33425	2.00043451177402	inhibitor	molregno	556283	CCCCCCCC[C@H](O)[C@@H](O)[C@H](O)\C=C/CCCCC(=O)O	3704	1
73974	predicted	4.40781702170094	2.00043451177402	inhibitor	molregno	73974	CCCCc1ccc(cc1)C(=O)Nc2cc(ccc2O)[N+](=O)[O-]	580	1
1610653	predicted	4.4145594734352	2.00043451177402	inhibitor	molregno	1610653	COc1cc(\C=C(\C#N)/C(=O)Nc2ccc(O)cc2)ccc1O	653	1
1317348	predicted	4.30693540705996	2.00043451177402	inhibitor	molregno	1317348	OC(=O)c1ccccc1C2CCCc3c2[nH]c4ccccc34	8164	1
1378870	predicted	4.6515	2.00043451177402	inhibitor	drug	CLODANOLENE	Clc1ccc(cc1Cl)c2oc(\C=N\N3CC(=O)NC3=O)cc2	1504	1
1326456	predicted	4.36792464347437	2.00043451177402	inhibitor	molregno	1326456	CCCCC1=C(O)N=C(Nc2nc3ccccc3[nH]2)NC1=O	8123	1
1953294	predicted	4.688	2.00043451177402	inhibitor	molregno	1953294	Oc1ccccc1CNc2ccc(nc2)c3ccc(Cl)cc3	10780	1
1311809	predicted	4.31244595355928	2.00043451177402	inhibitor	molregno	1311809	COc1ccc(C(=O)O)c(Cc2cccc3ccccc23)c1	8087	1
483770	predicted	4.621	2.00043451177402	inhibitor	molregno	483770	COc1cc2C(=O)C=C(Oc2cc1O)c3ccc(O)c(O)c3	1072	1
1957350	predicted	4.8501301405581	2.00043451177402	inhibitor	molregno	1957350	Cc1c(O)cc2OC(=C(O)C(=O)c2c1O)c3ccc(O)cc3	1072	1
1501013	predicted	4.66359659225388	2.00043451177402	inhibitor	molregno	1501013	NC(=S)N\N=C\1/CC2(CCCCC2)Oc3ccc(O)cc13	9038	1
1754664	predicted	4.31244595355928	2.00043451177402	inhibitor	molregno	1754664	Cc1c(C(=O)O)c2ccccc2n1Cc3ccc(Cl)cc3	9795	1
506630	predicted	4.42125	2.00043451177402	inhibitor	molregno	506630	OC(=O)c1cc(I)ccc1NC(=O)c2ccc(Cl)cc2	1879	1
1617785	predicted	4.78766860122545	2.00043451177402	inhibitor	molregno	1617785	OC[C@H](Cc1ccc(O)cc1)NC(=O)c2ccccc2	960	1
629950	predicted	4.35798392118564	2.00043451177402	inhibitor	molregno	629950	CC(=O)Nc1cc(O)ccc1\C=C\c2ccc(O)cc2	3200	1
241057	predicted	4.35459375	2.00043451177402	inhibitor	molregno	241057	COc1ccc2C(O)CC(C)(CCC=C(C)C)Oc2c1	2282	1
1422246	predicted	5.104	2.00043451177402	inhibitor	molregno	1422246	OC(=O)c1cc(O)cc(Cc2ccc3cc[nH]c3c2)c1	8750	1
1287937	predicted	4.33022286843944	2.00043451177402	inhibitor	molregno	1287937	CC(CC=C)C12CCNC(Cc3ccc(O)cc13)C2C	8330	1
1245727	predicted	4.40886375162601	2.00043451177402	inhibitor	molregno	1245727	Cc1oc(cc1)c2c(C)[n+]([O-])c3CCCCCc3[n+]2[O-]	7788	1
1862199	predicted	4.347	2.00043451177402	inhibitor	molregno	1862199	CCN1CCN(CC1)C(=O)c2cc(cs2)c3cccs3	10600	1
131587	predicted	4.4888094734352	2.00043451177402	inhibitor	molregno	131587	[I-].C[n+]1ccccc1N\N=C\c2cc(Cl)cc(Cl)c2O	1061	1
1740153	predicted	4.47068540705996	2.00043451177402	inhibitor	molregno	1740153	CCOC(=O)CCc1ccc(cc1)N(CCCl)CCCl	9687	1
9153	predicted	4.4590994123577	2.00043451177402	inhibitor	molregno	9153	Oc1c(Cl)c(OCC(F)(F)F)nc(c1Cl)C(Cl)(Cl)Cl	1909	1
116668	predicted	4.30555841599123	2.00043451177402	inhibitor	molregno	116668	CCC1=C([C@@H](C)c2cc(O)ccc12)c3ccccc3	1665	1
116667	predicted	4.30555841599123	2.00043451177402	inhibitor	molregno	116667	CCC1=C([C@H](C)c2cc(O)ccc12)c3ccccc3	1665	1
333894	predicted	4.41875	2.00043451177402	inhibitor	molregno	333894	Nc1ccc(cc1)C(=O)\C=C\c2ccc(O)c(O)c2	2576	1
391650	predicted	4.55577335268317	2.00043451177402	inhibitor	molregno	391650	Cc1ccc(CC(=O)Nc2ccc(N)cc2O)cc1	2963	1
1952853	predicted	4.35788295447561	2.00043451177402	inhibitor	molregno	1952853	Oc1ccc(CNc2ccc(cc2)[N+](=O)[O-])cc1O	10775	1
1790017	predicted	4.978	2.00043451177402	inhibitor	molregno	1790017	Oc1c(Cl)cc(Cl)cc1\C=N\Nc2ccccc2	1061	1
391888	predicted	4.73049129602271	2.00043451177402	inhibitor	molregno	391888	Oc1ccc(CC(=O)c2ccc(O)c(O)c2)cc1	2966	1
9232	predicted	4.52663776965543	2.00043451177402	inhibitor	molregno	9232	CCCCOc1nc(c(Cl)c(O)c1Cl)C(Cl)(Cl)Cl	1875	1
5426	predicted	4.29478203769356	2.00043451177402	inhibitor	molregno	5426	Oc1ccc(NC(=O)Nc2ccccc2)cc1	143	1
1494169	predicted	4.33425	2.00043451177402	inhibitor	molregno	1494169	CCCC1(CCC)CCCc2cc(F)ccc12	9014	1
84256	predicted	4.58477215856567	2.00043451177402	inhibitor	molregno	84256	Nc1nc(O)c(Cl)c(n1)c2cccc(Cl)c2	809	1
84878	predicted	4.74932215856567	2.00043451177402	inhibitor	molregno	84878	Nc1nc(O)c(Cl)c(n1)c2ccccc2Cl	809	1
1854570	actual	6.488	2.00043451177402	inhibitor	molregno	1854570	O=C1Nc2ccccc2/C/1=C/3\CCCCN3	10556	1
1163388	predicted	4.51062952988616	2.00043451177402	inhibitor	molregno	1163388	CC(C)CCCC(=O)Nc1ccc(O)cc1	7546	1
431111	predicted	4.29425	2.00043451177402	inhibitor	molregno	431111	Oc1ccc(CNc2ccccc2)cc1	3258	1
1350406	predicted	5.519	2.00043451177402	inhibitor	molregno	1350406	Nc1ccc(cc1)c2c(F)cccc2F	8572	1
444030	predicted	5.16468937264017	2.00043451177402	inhibitor	molregno	444030	Clc1ccc2[nH]c3ccccc3c2c1	191	1
1743425	predicted	4.7895	2.00043451177402	inhibitor	molregno	1743425	Cl.CC(CN)c1ccc(O)c(O)c1	9659	1
231011	predicted	4.66554356016252	2.52856629068043	inhibitor	drug	PREGNENOLONE SULFATE 	CC(=O)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OS(=O)(=O)O	1199