molregno killsBreastCancer predictionBrCaRFModelBinomial countRatioRPartBinomial countRatioRFBinomial countRatioNBMulticlass totalCount BrCaScore.x BrCaScoreCount breastCancerActivityFlag BrCaScore.y CombinedPredictionBrCa Avg(AvgCytotoxPredictionScore) CombinedPredictionCytotox MyCompoundSelection Avg(AvgCytotoxScore) TherpeuticIndex TherapeuticIndexLog full_molformula canonical_smiles standard_inchi_key compound_name pref_name 85922 Y N, Y 0.270416666666667 0.963125 0.0933333333333333 192 5.88768836805556 192 mild 5.914875 5.81638757861635 2.729952940327 2.73374348193613 Yes 2.12762741531879 3.08264409668022 C9H11FN2O6 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=C(F)C(=O)NC2=O FHIDNBAQOFJWCA-UAKXSSHOSA-N 1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,4-dione, 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione, 1-((2R,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,4-dione, 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,4-dione, 1-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-5-fluoro-1H-pyrimidine-2,4-dione (5F-dUrd), 5-FLUORO-URIDINE, 5-Fluorouridine, 5-fluorouridine, SID124892084, SID26754269, SID429530, SID92764032 382846 Y N, Y 0.695393258426966 0.99876404494382 0.635468164794007 267 6.2010957285414 267 potent 6.80342857142857 6.33371901128211 3.19808436347405 3.17346561707519 Yes 1.99583665794355 3.16025339420692 C23H34O4 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5 XZTUSOXSLKTKJQ-CESUGQOBSA-N (Uzarigenin)4-(3,14-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, (digitoxigenin) 4-(3,14-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, 3beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide, 4-((3S,5R,10S,13R,14S)-3,14-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, 4-((3S,5R,10S,13R,14S,17R)-3,14-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, 4-((3S,5S,8R,9S,10S,13R,14S,17R)-3,14-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, 4-(3,14-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, 4-(3,14-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one (Digitoxinin), 4-(3,14-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one (Digitoxiogenin), 4-(3,14-Dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one (digitoxigenin), Digitoxigenin, SID477480, SID56463036, digitoxigenin, uzarigenin DIGITOXIGENIN 468 Y 1.01 1.01 1.01 1 7.0928125 1 7.0928125 6.75869973947397 6.75869973947397 Yes 1.04943447310947 0.33411276052603 C29H44O8 CC1OC(CC(O)C1O)OC2CCC3(C)C(CCC4C3CCC5(C)[C@H](C(O)CC45O)C6=CC(=O)OC6)C2 IQOYEMCASBGLJD-SOZWBQEVSA-N 4-[3-(4,5-Dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14,16-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 382853 Y Y 0.280833333333333 1.01 0.135 96 7.13964379650297 96 potent 6.95785714285714 6.7491840437788 5.20985777285221 5.27775357410517 Yes 1.27879863070778 1.47143046967363 C25H36O6 CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C5=CC(=O)OC5 IWCNCUVTGOMGKG-YOVVEKLRSA-N 16beta-acetoxy-3beta,14-dihydroxy-5beta,14beta-card-20(22)-enolide, Acetic acid (3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-16-yl ester, Acetic acid 3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-16-yl ester, SID430572, SID92764033 1341355 Y 1.01 1.01 1.01 1 7.94813392857143 1 7.94813392857143 4.02087261092132 4.02087261092132 Yes 1.9767186622583 3.92726131765011 C43H66O15 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](OC4CCC5(C)C(CCC6C5CCC7(C)[C@H]([C@H](CC67O)OC(=O)C)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C NEBPBFLVSYFRQE-CUBAODEDSA-N Acetic acid 14-hydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-3-(4,5,4',4''-tetrahydroxy-6,2',2''-trimethyl-dodecahydro-[2,3';6',3'']terpyran-6''-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-16-yl ester 610501 Y 0.919090909090909 1.01 0.737272727272727 11 7.53346834415585 11 7.45049553571429 5.49055933840217 6.13486586681169 Yes 1.21445125247479 1.3156296689026 C31H46O9 C[C@@H]1O[C@H](C[C@H](O)[C@H]1O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@H](C[C@]45O)OC(=O)C)C6=CC(=O)OC6)C2 QWTDCDSWAVIWER-VSBFTHSSSA-N Acetic acid (3S,10S,13R,14S,16S,17R)-14-hydroxy-3-((2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydro-pyran-2-yloxy)-10,13-dimethyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-16-yl ester, Acetic acid 3-(4,5-dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-16-yl ester, OLEANDRIN, oleandrin OLEANDRIN 431 Y 1.01 1.01 1.01 1 7.524625 1 7.524625 3.79526692181766 3.79526692181766 Yes 1.9826339372189 3.72935807818234 C30H44O9 CC1OC(CC(O)C1O)OC2CCC3(C)C(CCC4C3CCC5(C)[C@H](C(CC45O)OC=O)C6=CC(=O)OC6)C2 IOXIBFLACIBMNF-BPQZMAMGSA-N Formic acid 3-(4,5-dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-16-yl ester 552 Y 1.01 1.01 1.01 1 7.3155625 1 7.3155625 6.32466670131618 6.32466670131618 Yes 1.1566716232616 0.99089579868382 C29H44O9 CC1OC(O)C(OC2CCC3(C)C(CCC4C3CCC5(C)[C@H](C(O)CC45O)C6=CC(=O)OC6)C2)C(O)C1O NUUINLSKUZVKSQ-NZRIKBTBSA-N 4-[14,16-Dihydroxy-10,13-dimethyl-3-(2,4,5-trihydroxy-6-methyl-tetrahydro-pyran-3-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 924 N, Y 0.830960698689956 0.983799126637555 0.702139737991266 458 6.17516964285714 458 6.17516964285714 4.5175697862331 4.51325915238557 Yes 1.36822846514212 1.66191049047157 C44H69NO12 CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)\[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)\C)OC)[C@H](C[C@H]4C)OC QJJXYPPXXYFBGM-LFZNUXCKSA-N (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, (E)-(12S,13R,17R,23S,24R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((1R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-(1R,12S,13R,14S,17R,21R,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-(1R,12S,21S,23S,24R,25S,27R)-17-Allyl-1-hydroxy-12-[(E)-2-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-19,21,27-trimethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-(1R,9S,12S,13R,14R,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-(1R,9S,12S,13R,14S,17R,21S,23S,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-(1R,9S,12S,13R,17R,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-(1R,9S,14S,21S,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((1R,3R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-17-Allyl-1,14-dihydroxy-12-[(E)-2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (FK506)17-Allyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (S)-1-[2-((2R,3R,5S,6R)-2-Hydroxy-5-methoxy-6-methoxymethyl-3-methyl-tetrahydro-pyran-2-yl)-2-oxo-acetyl]-piperidine-2-carboxylic acid (E)-3-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-2-methyl-allyl ester, (S)-17-Allyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (Z)-(1R,9S,12S,13R,14S,17R,21R,23S,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, 17-Allyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, Ascomycin analogue, Ascomycin derivative, C32-O-cinnamyl ether analogue of L-683590, FK-506, FK506, Macrolide derivative, SID144205609, SID26756858, SID29216422, SID50111459, TACROLIMUS, Tacrolimus, tacrolimus TACROLIMUS 18873 N, Y 0.820810810810811 0.874864864864865 0.037027027027027 37 6.16448214285715 37 6.16448214285715 6.09036817780077 6.18035112404319 No 0.997432349575689 -0.0158689811860402 C44H68O13 C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C QNDVLZJODHBUFM-WFXQOWMNSA-N 3-{4-[3-{6'-[3-(3-methyl-1,7-dioxaspiro[5.5]undec-2-yl)-1-hydroxybutyl]-8'-hydroxy-7'-methylenespiro[tetrahydrofuran-2,2'-perhydropyrano[3,2-b]pyran]-5-yl}-1-methyl-(E)-2-propenyl]-2-methyl-11-hydroxy-5,7-dioxaspiro[5.5]undec-1-en-8-yl}-2-hydroxy-2-methylpropanal, Okadaic Acid, Okadaic acid, okadaic acid, okadaic acid analogue OKADAIC ACID 1631958 N, Y 0.51 0.51 0.51 2 4.96046875 2 4.96046875 4.25763333333333 4.25763333333333 Yes 1.16507654878689 0.70283541666667 C27H29N3O2 NC(C(c1ccccc1)c2ccccc2)C(=O)N3CCC[C@H]3C(=O)NCc4ccccc4 NYKDSKBIFUEWIT-LFQPHHBNSA-N 1-(2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid benzylamide 2935 Y 0.464545454545455 1.01 0.646363636363636 11 6.63414488636365 11 6.52975000000002 5.27077287097085 5.33003321659157 Yes 1.22508617388611 1.19971678340845 C23H20O6 COc1cc2OCC3=C(C(=O)c4ccc5O[C@H](Cc5c4O3)C(=C)C)c2cc1OC GFERNZCCTZEIET-MRXNPFEDSA-N 2-Isopropenyl-8,9-dimethoxy-1,2-dihydro-12H-chromeno[3,4-b]furo[2,3-h]chromen-6-one (dehydrorotenone), 6-(6-methoxybenzo[d][1,3]dioxol-5-yl)-5H-furo[3,2-g]chromen-5-one, DEHYDROROTENONE, Dehydrorotenone DEHYDROROTENONE 2936 Y 1.01 1.01 1.01 3 6.96200000000004 3 6.96200000000004 4.69073376430929 4.69073376430929 Yes 1.48420276012514 2.27126623569075 C23H22O6 COc1cc2OC[C@@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@H]3c2cc1OC)C(=C)C JUVIOZPCNVVQFO-TYCQWZJGSA-N 2-Isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydro-6aH-chromeno[3,4-b]furo[2,3-h]chromen-6-one 2812 Y N, Y 0.406153846153846 0.982307692307692 0.416153846153846 1300 6.96200000000003 1300 potent 6.962 6.96200000000001 5.16715804641002 5.16657839275124 Yes 1.34750689349217 1.79542160724877 C23H22O6 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C JUVIOZPCNVVQFO-HBGVWJBISA-N (2R,6aS,12aS)-2-Isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydro-6aH-chromeno[3,4-b]furo[2,3-h]chromen-6-one, (2R,6aS,12aS)-2-isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydro-6aH-chromeno[3,4-b]furo[2,3-h]chromen-6-one, (6aS,12aS)-2-((R)-Isopropenyl)-8,9-dimethoxy-1,2,12,12a-tetrahydro-6aH-chromeno[3,4-b]furo[2,3-h]chromen-6-one, 2-Isopropenyl-8,9-dimethoxy-1,2,12,12a-tetrahydro-6aH-chromeno[3,4-b]furo[2,3-h]chromen-6-one, ROTENONE, Rotenone, SID104171353, SID11113277, SID124883112, SID144204370, SID144209102, SID144211012, SID170466816, SID26753651, SID26753652, SID50107017, SID50107018, SID50107019, SID85231344, SID87142, SID90340839, rotenone ROTENONE 3310 Y 1.01 1.01 1.01 1 7.25346875 1 7.25346875 3.84246878930219 3.84246878930219 Yes 1.88771051835069 3.41099996069781 C35H48N2O4 CC1(C)CC[C@@]2(CC[C@]3(C)C(C2C1)C(=O)C=C4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)C(=O)N6CCOCC6 WFKRPCCDEBLXJC-SYNRXBCDSA-N (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-Heptamethyl-8a-(morpholine-4-carbonyl)-3,13-dioxo-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-picene-2-carbonitrile 3315 Y 1.01 1.01 1.01 1 7.08930357142857 1 7.08930357142857 4.3692590101213 4.3692590101213 Yes 1.62254138630975 2.72004456130727 C32H44N2O3 CNC(=O)[C@]12CCC(C)(C)CC1C3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2 QDWCHUWEPONNSK-GZNFCTEKSA-N (4aS,6aR,6bS,8aR,12aS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2H-picene-4a-carboxylic acid methylamide 3288 Y 1.01 1.01 1.01 1 7.33646875 1 7.33646875 4.3408143644737 4.3408143644737 Yes 1.69011345199267 2.9956543855263 C45H59NO13 CC(=O)OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C4C(=O)C=C5[C@@]6(C)C=C(C#N)C(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C JGBUMXBVCHFDTQ-HYGPKZDQSA-N (4aS,6aR,6bS,8aR,12aS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2H-picene-4a-carboxylic acid (2S,3R,4R,5R,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-yl ester 3308 Y 1.01 1.01 1.01 1 7.75232589285715 1 7.75232589285715 3.6727633634675 3.6727633634675 Yes 2.11076106072298 4.07956252938965 C33H46N2O3 CN(C)C(=O)[C@]12CCC(C)(C)CC1C3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2 YPQNGKZSKASBRT-TWSKLZPESA-N (4aS,6aR,6bS,8aR,12aS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2H-picene-4a-carboxylic acid dimethylamide 3132 Y 1.01 1.01 1.01 1 7.10208035714286 1 7.10208035714286 3.2020903635469 3.2020903635469 Yes 2.21795126021241 3.89998999359596 C31H41NO4 CC1(C)CC[C@@]2(CC[C@]3(C)C(C2C1)C(=O)C=C4[C@@]5(C)C=C(C(=O)O)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)C#N QIAYFKIDOJXFCU-CCGHVDNCSA-N (4aR,6aS,6bR,8aS,14bS)-8a-Cyano-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-picene-2-carboxylic acid 1139916 Y Y 0.362941176470588 1.01 0.467516339869281 153 7.63492040149393 153 potent 7.64414285714286 7.62810836038961 3.89019793198063 3.82098871925366 Yes 1.99637029074495 3.80711964113595 C32H43NO4 COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2 WPTTVJLTNAWYAO-KPOXMGGZSA-N (4aS,6aR,6bS,8aR,12aS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2H-picene-4a-carboxylic acid methyl ester, 11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2H-picene-4a-carboxylic acid methyl ester, 2-cyano-3,12-dioxo-oleana-1,9(11)-dien-28-oic acid methyl ester, BARDOXOLONE METHYL, Bardoxolone Methyl, Bardoxolone methyl, SID144206780, SID532003, bardoxolone methyl, methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate, methyl-2-cyano-3,12-dioxooleane-1,9(11)-dien-28-oate BARDOXOLONE METHYL 620237 Y N, Y 0.446781609195402 0.964022988505747 0.216896551724138 87 5.54651609195403 87 mild 5.64871428571429 5.46971479591837 4.17002155438401 3.91870557580871 Yes 1.39579631337564 1.55100922010966 C31H41NO4 CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)C(=O)O TXGZJQLMVSIZEI-UQMAOPSPSA-N (4aS,6aR,6bS,12aS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2H-picene-4a-carboxylic acid, (4aS,6aR,6bS,8aR,12aS)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2H-picene-4a-carboxylic acid, (4aS,6aR,6bS,8aR,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylic acid, (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylic acid, 11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydro-2H-picene-4a-carboxylic acid, 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid, Bardoxolone, SID531235 BARDOXOLONE 21565 N, Y 0.152857142857143 0.295714285714286 0.152857142857143 7 6.36149107142857 7 6.36149107142857 5.41168925213194 5.41168925213194 Yes 1.17550930495916 0.94980181929663 C28H30O5 COc1ccc(cc1)C(C2=C(O)C(=O)C=C(C=C2)C(C)C)C3=C(O)C(=O)C=C(C=C3)C(C)C KJBKAXSFVVQFNC-UHFFFAOYSA-N 2-hydroxy-3-[2-hydroxy-5-isopropyl-3-oxo-1,4,6-cycloheptatrienyl(4-methoxyphenyl)methyl]-6-isopropyl-2,4,6-cycloheptatrien-1-one, 2-hydroxy-7-[6-hydroxy-4-isopropyl-7-oxo-1,3,5-cycloheptatrienyl(4-methoxyphenyl)methyl]-4-isopropyl-2,4,6-cycloheptatrien-1-one, Bis(2-hydroxy-5-isopropyl-3-oxo-1,4,6-cycloheptatrienyl)-4-methoxytoulene, Tropolone derivative 454298 N, Y 0.0554545454545455 0.691818181818182 0.0554545454545455 22 6.12041446834416 22 6.14404506802721 4.66060588377499 4.60706341345819 No 1.33361417385295 1.53698165456902 C34H50O7 CC1(C)[C@H](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)OC(=O)CCC(=O)O OBZHEBDUNPOCJG-WBXJDKIVSA-N (3beta,18beta,20beta)-3-(3-Carboxy-1-oxopropoxy)-11-oxo-olean-12-en-29-oic acid, 3beta-O-Succinyl-18-beta-glycyrrhetinic acid, CARBENOXOLONE, Carbenoxolone, Succinic acid mono-(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-picen-3-yl) ester (Carbenoxolone), Succinic acid mono-(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-picen-3-yl) ester (carbenoxolone), carbenoxolone CARBENOXOLONE 8062 Y Y 0.988140763872208 1.01 0.839690127312035 4163 7.212 4163 potent 7.212 7.21200000000008 5.20931471605473 5.19834324537419 Yes 1.38736510068237 2.01365675462589 C47H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RCINICONZNJXQF-MZXODVADSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, (2'R,3'S) 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate, (Paclitaxel)1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate, (Taxol)1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamido-(2R)-propanoate, (taxol) 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate, (taxol)1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate, 1,10-dihydroxy-11,15,18,18-tetramethyl-5,13-di(methylcarbonyloxy)-12-oxo-2-phenylcarbonyloxy-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-16-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate, 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-t-butyloxycarbamido-2-hydroxy-3-phenylpropanoate, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-(1S,2S,3R,4S,9S,10S,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamido-(2R)-propanoat, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-(1S,2S,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamido-(2R)-pr, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-(1S,2S,4S,7R,9S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamido-(2R)-propanoate, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-(1S,2S,4S,9S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamido-(2R)-propanoate, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamido-(2R)-propanoate, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate (paclitaxel), 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate;(Paclitaxel), 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate, 2-benzoyloxy-15-(3-Benzoylamino-2-hydroxy-3-phenyl-propionyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-12-methylcarbonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl acetate (Taxol), 5-beta,20-epoxy-1,2-alpha,4,7-beta,10-beta,13-alpha-hexahydroxy-tax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenyl-isoserine (Taxol), 5-beta,20-epoxy-1,2-alpha,4,7-beta,10-beta,13-alpha-hexahydroxy-tax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenyl-isoserine (paclitaxel), 9(R)-dihydrotaxol analogue, 9,16-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate, 9-beta-Dihydrobaccatin-9,10-acetal derivative, Daunorubicin-paclitaxel dimer analogue, Docetaxel analogue, PACLITAXEL, Paclitaxel, Paclitaxel Analogue, Paclitaxel analogue, Paclitaxel derivative, Paclitaxel, Taxol, Paclitaxol, Palitaxel, Placlitaxel, SID11111915, SID11112728, SID11113911, SID124893045, SID144205660, SID26663012, SID26752067, SID26757786, SID418145, SID50104722, SID50104723, SID50104724, SID50104725, SID56463253, SID56463361, SID90341266, Taxane analogue, Taxoid analogue, Taxol, Taxol analogue, Taxol derivative, [14C]-Paclitaxel, [2aR-[2aalpha,4beta,4abeta,6beta,9alpha(alphaR*,betaS*),11alpha,12alpha,12aalpha,12balpha]]-beta-(benzylamino)-alpha-hydroxybenzene-propanoic acid 6,12b-bis(acetyloxy)-12-(benzyloxy)-2a,3,4,4a,5,6,910,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-50oxo-7,11-methano-1H-cyclodeca[3,4]benz-[1,2-b]oxet-9-yl ester, dimethyl 13-[2-benzylcarboxamido-1-hydroxy-2-phenyl-(1R)-ethylcarbonyloxy]-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-(2-oxo-2-phenylethyl)-(1R,2S,4R,5R,7S,8S,10R,13S)-tricyclo[9.3.1.03,8]pentadec-11-ene-4,10-dic, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona, pacitaxel, paclitaxel, palitaxel, taxol, taxuspine C analogue PACLITAXEL 1591383 N, Y 1.01 0.76 0.51 4 8.48522767857144 4 8.48522767857144 5.35871329865655 5.35871329865655 Yes 1.58344498122315 3.12651437991489 C42H60O13 CC[C@H]1[C@@H]2O[C@H](CO)[C@@H](O)C[C@@H]2O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@@H]8O[C@@H]9[C@@H](O[C@H]%10CC[C@H](CC(=O)O[C@H]13)O[C@@H]%10[C@@H]9O6)[C@H]8O7)CC5=C)C[C@@H](C)C4=C CGAKWGIQYOIEBB-ULNHVIGPSA-N halichondrin B analogue 1591384 N, Y 1.01 0.76 0.51 4 8.57121875 4 8.57121875 5.734528559355 5.734528559355 Yes 1.4946684215248 2.836690190645 C42H60O13 C[C@@H]1C[C@@H]2CC[C@@H]3O[C@@H](CC[C@@]45C[C@@H]6O[C@@H]7[C@@H](O[C@H]8CC[C@H](CC(=O)O[C@@H]9[C@@H](C)[C@@H]%10O[C@H](CCO)[C@@H](O)C[C@@H]%10O[C@H]9C[C@@H](O2)C1=C)O[C@@H]8[C@@H]7O4)[C@H]6O5)CC3=C OCGZXQVGQZHOMS-AXURZBNVSA-N halichondrin B analogue 1591385 N, Y 1.01 0.76 0.51 4 6.83065625 4 6.83065625 6.06215523544275 6.06215523544275 Yes 1.12677026316716 0.768501014557249 C41H58O13 C[C@@H]1C[C@@H]2CC[C@@H]3O[C@@H](CC[C@@]45C[C@@H]6O[C@@H]7[C@@H](O[C@H]8CC[C@H](CC(=O)O[C@H]9[C@H](C[C@@H](O2)C1=C)O[C@H]%10C[C@@H](O)[C@@H](CO)O[C@H]%10[C@@H]9C)O[C@@H]8[C@@H]7O4)[C@H]6O5)CC3=C UVQOEEKKDCZYAG-KFPOZXSTSA-N halichondrin B analogue 1591388 Y 1.01 1.01 0.51 4 6.15090625 4 6.15090625 5.1727326985887 5.1727326985887 Yes 1.18910189418413 0.978173551411301 C42H58O12 C[C@@H]1C[C@@H]2CC[C@@H]3O[C@@H](CC[C@@]45C[C@@H]6O[C@@H]7[C@@H](O[C@H]8CC[C@H](CC(=O)O[C@H]9[C@H](C[C@@H](O2)C1=C)O[C@H]%10C[C@H]%11OCC[C@H]%11O[C@H]%10[C@@H]9C)O[C@@H]8[C@@H]7O4)[C@H]6O5)CC3=C ACUQGKKBNGMZTJ-DGCWFMKTSA-N halichondrin B analogue 1591389 N, Y 1.01 0.76 0.51 4 6.83065625 4 6.83065625 5.27217630225231 5.27217630225231 Yes 1.29560467222651 1.55847994774769 C42H58O13 C[C@@H]1C[C@@H]2CC[C@@H]3O[C@@H](CC[C@@]45C[C@@H]6O[C@@H]7[C@@H](O[C@H]8CC[C@H](CC(=O)O[C@H]9[C@H](C[C@@H](O2)C1=C)O[C@H]%10CC%11(O)OCC[C@H]%11O[C@H]%10[C@@H]9C)O[C@@H]8[C@@H]7O4)[C@H]6O5)CC3=C BCNFAINGQRKMTF-IJXVVHFMSA-N halichondrin B analogue 1591390 N, Y 1.01 0.26 0.51 4 8.4245 4 8.4245 5.83008671651339 5.83008671651339 Yes 1.44500423572399 2.59441328348661 C43H62O13 COCC[C@H]1O[C@@H]2[C@H](C[C@H]1O)O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@@H]8O[C@@H]9[C@@H](O[C@H]%10CC[C@H](CC(=O)O[C@@H]3[C@H]2C)O[C@@H]%10[C@@H]9O6)[C@H]8O7)CC5=C)C[C@@H](C)C4=C OZAPEHBEGQSUQB-AGRPGZAESA-N halichondrin B analogue 1591391 Y 1.01 1.01 0.51 4 6.83065625 4 6.83065625 5.27217630225231 5.27217630225231 Yes 1.29560467222651 1.55847994774769 C42H58O13 C[C@@H]1C[C@@H]2CC[C@@H]3O[C@@H](CC[C@@]45C[C@@H]6O[C@@H]7[C@@H](O[C@H]8CC[C@H](CC(=O)O[C@H]9[C@H](C[C@@H](O2)C1=C)O[C@H]%10C[C@H]%11OC(O)C[C@H]%11O[C@H]%10[C@@H]9C)O[C@@H]8[C@@H]7O4)[C@H]6O5)CC3=C DAUCDRQSJBGYPF-LZFCGABLSA-N halichondrin B analogue 1591393 N, Y 0.51 0.51 0.51 4 8.08051810458502 4 8.71067767857143 7.46960307702122 7.46960307702122 Yes 1.16615000673438 1.24107460155021 C60H86O19 C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@]4(C[C@H]5O[C@@H]6[C@H](C[C@H]5O4)O[C@H]7C[C@H]8O[C@@H](CC[C@@H]9O[C@@H](CCC%10%11C[C@@H]%12O[C@@H]%13[C@@H](O[C@H]%14CC[C@H](CC(=O)O[C@@H]7[C@H]6C)O[C@@H]%14[C@@H]%13O%10)[C@H]%12O%11)CC9=C)C[C@@H](C)C8=C)C[C@@H]3O2)O[C@H]%15C[C@H](O[C@@H]1%15)[C@@H](O)C[C@@H](O)CO FXNFULJVOQMBCW-BSKVLIAQSA-N halichondrin B analogue 4028 Y 0.876666666666667 1.01 0.276666666666667 30 6.07691964285715 30 6.07691964285715 5.69631266098344 5.67080855112726 Yes 1.07161431885214 0.40611109172989 C43H69NO12 CC[C@@H]1\C=C(/C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC)\C ZDQSOHOQTUFQEM-NURRSENYSA-N (1R,2R,13R,14S,19S,20R,21S,25S,26R)-17-(S)-Ethyl-1,14-dihydroxy-12-[(E)-2-((1R,4R,5S)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.(0)4,(9)]octacos-18-ene-2,3,10,16-tetraone, (E)-(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-((3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-(9S,12S,13R,14S,17R,21S,23S,24R,25S,27S)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (E)-(S)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]oct acos-18-ene-2,3,10,16-tetraone, (E)-17-Ethyl-1,14-dihydroxy-12-[(E)-2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, (ascomycin)17-Ethyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, 17-Ethyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, 25-Acetyl-12-[2-(3-acetyl-4-hydroxy-cyclohexyl)-1-methyl-vinyl]-17-ethyl-1,14-dihydroxy-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, Ascomycin, C32-O-cinnamyl ether analogue of L-683590, SID26756793, SID26756794 ASCOMYCIN 4775 Y N, Y 0.61111966410077 0.998103568929321 0.599223233030091 1429 7.96762500000005 1429 ultrapotent 7.967625 7.96762500000016 5.0354956213454 5.03138205281303 Yes 1.58358576557419 2.93624294718713 C22H22O8 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 YJGVMLPVUAXIQN-XVVDYKMHSA-N (5R,5aR,8aR,9R)-9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, (5R,5aR,8aR,9R)-9-hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, (5R,5aR,8aR,9S)-9-hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, (5R,5aR,9R)-9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, (5R,5aS,8aS,9R)-9-hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-][1,3]dioxol-6-one, (5R,5aS,8aS,9R)-9-hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, (5aR,9R)-9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, (podophyllotoxin)9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3'',4'':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one ((-)-podophyllotoxin), 9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one (Podophyllotoxin), 9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one (podophyllotoxin), 9-hydroxy-5-(3,4,5-trimethoxyphenyl)-(5R,5aR,8aR,9R)-5,9-dihydro[1,3]dioxolo[5',4':4,5]benzo[f]isobenzofuran-6-one, PODOFILOX, PODOPHYLLOTOXIN, Podofilox, Podophyllotoxin, Podophyllotoxing, Podophylotoxin, SID144204425, SID144210120, SID170464788, SID26751475, SID26751476, SID29215001, SID50103982, SID50103983, SID56422495, SID56463668, SID855658, SID86163, [3H]-Podophyllotoxin, pod, podofilox, podophyllotoxin, podophyllotoxine, podophylotoxin PODOFILOX 4747 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 4.8382261904762 3 5.0782767857143 6.48983051960909 6.48983051960909 Yes 0.782497596874099 -1.41155373389479 C20H20N2O7 COc1cc(cc(OC)c1OC)[C@H]2N3[C@@H](COC3=O)Nc4cc5OCOc5cc24 RRSIKKGNZRXTQS-ZWKOTPCHSA-N (5aS,8aR,9R)-9-(3,4,5-Trimethoxy-phenyl)-5,5a,6,9-tetrahydro-1,3,7-trioxa-5,8a-diaza-dicyclopenta[b,g]naphthalen-8-one 4504 Y Y 0.938955866523143 1.01 0.428729817007535 929 6.46098421704487 929 potent 6.467375 6.46103234771529 2.32794612525669 2.32493813510487 Yes 2.77901258969364 4.13609421261042 C22H28N4O6 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 KKZJGLLVHKMTCM-UHFFFAOYSA-N (mitoxantrone)1,4-Dihydroxy-5,8-bis-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone, 1,4-Dihydroxy-5,8-bis-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone, 1,4-Dihydroxy-5,8-bis-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone (Mitoxantrone), 1,4-Dihydroxy-5,8-bis-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone (mitoxantrone), 1,4-diamino-5,8-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione, 1,4-dihydroxy-5,8-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione, 2,3-Dihydro-5,8-dihydroxy-1,4-bis[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione, 3-(2-Hydroxy-ethylamino)-N-{4-[3-(2-hydroxy-ethylamino)-propionylamino]-9,10-dioxo-9,10-dihydro-anthracen-1-yl}-propionamide, MITOXANTRONE, Mitoxanthrone, Mitoxantrone, SID11111482, SID11111483, SID142727, SID162108252, SID50111146, SID85856281, SID90341083, SID92763439, mitoxanthrone, mitoxantrone MITOXANTRONE 1248704 N, Y 0.343333333333333 0.551666666666667 0.218333333333333 24 7.99768750000001 24 7.99768750000001 3.98683466198433 3.50962296281145 Yes 2.27878823017311 4.48806453718856 C46H80N2O13 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[C@H](C)C[C@H](C)C3)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 JTSDBFGMPLKDCD-XVFHVFLVSA-N 6-(4-Dimethylamino-3,5-dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-7-[2-(3,5-dimethyl-piperidin-1-yl)-ethyl]-16-ethyl-4-hydroxy-15-(5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-5,9,13-trimethyl-oxacyclohexadeca-11,13-diene-2,10-dione, 6-(4-Dimethylamino-3,5-dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-7-[2-(3,5-dimethyl-piperidin-1-yl)-ethyl]-16-ethyl-4-hydroxy-15-(5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-5,9,13-trimethyl-oxacyclohexadeca-11,13-diene-2,10-dione (Tilmicosin), SID144205099, Tilmicosin, tilmicosin TILMICOSIN 64102 N, Y 0.722328767123288 0.825068493150685 0.0236986301369863 146 6.15712949486302 146 5.92827604166667 4.70621539688152 4.70621539688152 No 1.25966950972854 1.22206064478515 C46H77NO17 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](CC=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 WBPYTXDJUQJLPQ-VMXQISHHSA-N 2-[10-ethyl-14-hydroxy-9-(5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-2-pyranyloxymethyl)-3,7,15-trimethyl-4,12-dioxo-(1R,3R,10R,14R,15R)-11-oxa-5,7-cyclohexadecadienyl]acetaldehyde-16-(4-dimethylamino-5,6-dihydroxy-2-methyltetrahydro-2H-3-pyranyloxy)-2,4-dimethyltetrahydro-2H-3,4-pyrandiol, Tylosin, tylosin TYLOSIN 12428 Y 0.600097402597403 1.01 0.151233766233766 2464 8.25523040110931 2464 8.24783690828403 4.66165458094773 4.66093881010144 Yes 1.76956558417134 3.58689809818259 C38H72N2O12 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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O MQTOSJVFKKJCRP-BICOPXKESA-N (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one, (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-aza-cyclopentadecan-15-one, 1-ethyl-2,3-dihydroxy-2-methylhexyl 8-dimethylamino-3-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-6-hydroxy-5-(5-hydroxy-4,4,6-trimethyltetrahydro-2H-2-pyranyloxy)-2,4,6-trimethylnonanoate, 11-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-aza-cyclopentadecan-15-one, 12-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-3-ethyl-4,5,11-trihydroxy-14-(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-2-pyranyloxy)-4,6,7,9,11,13,15-heptamethyl-2-oxa-7-azacyclopentadecan-1-one, 3-decladinosyl azithromycin, 9-deoxo-9a-aza-9a-methyl-9a-homoerythromycin A, AZITHROMYCIN, AZITHROMYCINE, Azalide derivative, Azithromycin, Azithromycin Dihydrate, Azitromycin, Azythromycin, SID144204559, SID144208209, SID17389173, SID49648620, azithromycin, erythromycin A analogue AZITHROMYCIN 5105 Y Y 0.66375854214123 1.01 0.673249810174639 2634 7.06620997359876 2634 potent 7.07375 7.07022105301263 3.61805615409382 3.62558574688487 Yes 1.95009070164384 3.44463530612776 C20H16N2O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O VSJKWCGYPAHWDS-FQEVSTJZSA-N (+)-Camptothecin, (R)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (R)-4-Hydroxy-4-hydroxymethyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (R)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-(+)-Camptothecin, (S)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4-Ethyl-4-hydroxy-1,4a,12,13a-tetrahydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4-Ethyl-4-hydroxy-1,5a,12,13a-tetrahydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]florene-3,13-dione, (S)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4-ethyl-4-hydroxy-4,12-dihydro-2-oxa-6,13a-diaza-dibenzo[b,h]fluorene-3,13-dione, 20(S)-Camptothecin, 20-(S)-Camptothecin, 4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (CPT, Camptothecin), 4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (Camptothecin), 4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (camptothecin or CPT), 4-ethyl-4-hydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione, CAMPTOTHECIN, Campthotecin, Camptothecin, SID11111011, SID11112910, SID11113913, SID124882713, SID124882714, SID26732559, SID26747153, SID26747154, SID26747155, SID399733, SID50104726, SID50104727, SID50123248, SID85231337, SID90340668, camptorhecine, camptothecin, camptothecine CAMPTOTHECIN 171587 N, Y 0.407737162750218 0.588764142732811 0.040461270670148 1149 5.56602678571429 1149 5.56602678571429 4.47577330800739 4.31039545172088 No 1.29130304819065 1.25563133399341 C43H65N5O10 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCCn4cnc(c4)c5cccnc5)C(=O)O[C@]13C)OC LJVAJPDWBABPEJ-PNUFFHFMSA-N 10-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-(4-pyridin-3-yl-4H-imidazol-1-yl)-butyl]-octahydro-3,5-dioxa-1-aza-cyclopentacyclotetradecene-2,6,8,14-tetraone, 10-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-(4-pyridin-3-yl-imidazol-1-yl)-butyl]-octahydro-3,5-dioxa-1-aza-cyclopentacyclotetradecene-2,6,8,14-tetraone, 10-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-ethyl-3a,7,9,11,13,15-hexamethyl-11-[4-(4-pyridin-3-yl-imidazol-1-yl)-butoxy]-octahydro-3,5-dioxa-1-aza-cyclopentacyclotetradecene-2,6,8,14-tetraone, 2-Ethyl-1,5,7,9,9,11-hexamethyl-14-[3-(4-pyridin-3-yl-imidazol-1-yl)-propyl]-8-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-3,16-dioxa-14-aza-bicyclo[11.3.1]heptadecane-4,6,12,15-tetraone, 6-O-arylpropargyl-9-oxime ketolide, HMR-3647, SID144205007, SID144205756, TELITHROMYCIN, TELITHROMYCINE, Telithromycin, Telithromycin 1, telithromycin TELITHROMYCIN 12506 N, Y 0.64416149068323 1.00503105590062 0.109378881987578 3220 8.24493148291926 3220 8.1951108044164 4.18425302113727 4.18404441282773 Yes 1.95865769954336 4.01106639158867 C37H67NO13 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(=O)[C@H](C)[C@@H](O)[C@]1(C)O ULGZDMOVFRHVEP-RWJQBGPGSA-N (3R*,4S*,5S*,6R*,7R*,9R*,11R*,12R*,13S*,14R*)-4-((2,6-Dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy)-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-6-((3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl)oxy)oxacyclotetradecane-2,10-dione, (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-7,12,13-trihydroxy-4-((R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione, (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione, (6R,7S,9R,11R,12R,13S)-6-((R)-4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-7,12,13-trihydroxy-4-((2R,4R,5S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione, (erythromycin)6-(6-Dimethylamino-5-hydroxy-2-methyl-[1,3]dioxan-4-yloxy)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione, 11-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-3-ethyl-4,5,10-trihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-2-pyranyloxy)-4,6,8,10,12,14-hexamethyl-2-oxacyclotetradecane-1,7-dione, 6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione, 6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (Ery A), 6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (Erythromycin), 6-O-arylpropargyl-9-oxime ketolide, ERYTHROMYCIN, ERYTHROMYCINE, Erthromycin, Eryhtromycin A, Erythromycin, Erythromycin A, Erythromycine, SID144204864, SID144205422, SID144210833, SID49675035, erythomycin, erythromycin, erythromycin A, erythromycin A analogue, erythromycinA ERYTHROMYCIN 5295 Y Y 0.907720455908818 1.01 0.886424715056989 3334 6.09305442004964 3334 mild 6.1025 6.09944349648969 4.90077662783733 4.77950790607475 Yes 1.27616558364456 1.31993559041494 C18H20O5 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O HVXBOLULGPECHP-WAYWQWQTSA-N (-)-combretastatin, (Z)-2-(3'-Hydroxy-4'-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethene, (Z)-2-Methoxy-5-(3,4,5-trimethoxystyryl)phenol, (Z)-2-methoxy-5-(3,4,5-trimethoxystyryl)phenol, (Z)-3'-hydroxy-3,4,4',5-tetramethoxystilbene, (Z)-5-(3,4,5-trimethoxystyryl)-2-methoxyphenol, (combretastatin A-4)2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol, (combretastin A-4)2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol, 2-Methoxy-5-[(Z)-2-(3,4,5-trimethox y-phenyl)-vinyl]-phenol, 2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-cyclohexa-2,4-dienyl)-vinyl]-phenol, 2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol, 2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol, 2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol (Combretastatin A-4), 2-methoxy-5-(3,4,5-trimethoxystyryl)phenol, 2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenol, 2-methoxy-6-(3,4,5-trimethoxystyryl)phenol, 5-(3,4,5-trimethoxystyryl)-2-methoxyphenol, 5-[(S)-2-Hydroxy-2-(3,4,5-trimethoxy-phenyl)-ethyl]-2-methoxy-phenol, Combrestatatin A-4, Combrestatin A-4, Combrestatin A4, Combretastain A-4, Combretastain A4, CombretastainA-4, Combretastatin, Combretastatin A, Combretastatin A-4, Combretastatin A4, Combretastatin-A-4, Combretastatin-A4, CombretastatinA-4, Combretastin A-4, SID486760, Z-Combretastatin A-4, combretastatin, combretastatin A-4, combretastatin A-4, (CSA4), combretastatin A4, combretastatin-A4, combretastin A4 COMBRETASTATIN A4 5393 N, Y 0.876666666666667 0.143333333333333 0.61 30 3.5490824156746 30 5.689125 6.66774050331998 6.72133484357781 Yes 6.7225 0.846427849884003 -1.03220984357781 C16H16ClNO4 COc1cc(cc(OC)c1OC)C(=O)c2cc(Cl)ccc2N XNXGUYDYCYSOCU-UHFFFAOYSA-N (2-Amino-5-chloro-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone, (2-amino-5-chlorophenyl)(3,4,5-trimethoxyphenyl)methanone 102283 Y N, Y 0.241404958677686 0.993471074380165 0.13396694214876 121 7.5954074527745 121 potent 7.687375 7.57012532242064 2.04447208578715 2.0174904495335 Yes 2 3.75224840552334 5.55263487288713 C16H17N5O2 CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccccc3 RLHKYVHZNZMLRH-UHFFFAOYSA-N (5-Amino-3-phenyl-1,2-dihydro-pyrido[3,4-b]pyrazin-7-yl)-carbamic acid ethyl ester, (5-Amino-3-phenyl-pyrido[3,4-b]pyrazin-7-yl)-carbamic acid ethyl ester, SID459104, SID92763849 5711 N, Y 0.41 0.41 0.41 5 5.9525375 5 5.9525375 2.87649934931269 2.87649934931269 Yes 2.06936862385257 3.07603815068731 C16H16ClN5O2 CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccc(Cl)cc3 SIWSRDHPDUYAIW-UHFFFAOYSA-N [5-Amino-3-(4-chloro-phenyl)-pyrido[3,4-b]pyrazin-7-yl]-carbamic acid ethyl ester 142808 Y 0.936174496644295 1.01 0.64183125599233 1043 6.0115 1043 6.0115 4.82491968786957 4.8126256723008 Yes 1.2491102382218 1.1988743276992 C46H56N4O10 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 OGWKCGZFUXNPDA-XQKSVPLYSA-N Bisindole derivative, SID124892473, SID144205620, SID170465186, SID26757081, VINCRISTINE, Vincrinstine, Vincristane, Vincristine, Vincristine (VCR), methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,15S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-(1R,10S,11R,12R)-8,16-d, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-(10S,12R,19R)-8,16-diazapentacycl, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1-azonia-11-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-(10S,12R,19R)-16-azonia-8-az, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1-azonia-11-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-(10S,12R,19R)-16-azonia-8-az(Vincristine), methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona(Vincristine), methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1-azonia-11-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-16-azonia-8-azapentacyclo[10.6.1.01,9.02,7.01, methyl12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1-azonia-11-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-(10S,12R,19R)-16-azonia-8-az(Vincristine), vincristin, vincristine, vincristrine VINCRISTINE 5575 Y N, Y 0.476861598440546 0.953469785575049 0.449571150097466 1026 6.83493753466421 1026 potent 6.8675 6.85777959656085 4.12683374494631 4.127763289808 Yes 1.66137908476817 2.73001630675285 C14H11N3O3S COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3cccs3 KYRVNWMVYQXFEU-UHFFFAOYSA-N NOCODAZOLE, Nacodazole, Nocodazole, Nocodozole, SID104171185, SID11111427, SID11111428, SID11113976, SID124880639, SID124880641, SID124880643, SID134122, SID144203740, SID170466087, SID26747163, SID26752117, SID26752118, SID46500439, SID49667696, SID50104774, SID85231125, SID90341042, [5-(Thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester, [5-(Thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester (Nocodazole), [5-(Thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester (nocodazole), methyl 5-(thiophene-2-carbonyl)-1H-benzo[d]imidazol-2-ylcarbamate, methyl 6-(thiophene-2-carbonyl)-1H-benzo[d]imidazol-2-ylcarbamate, nocodazole NOCODAZOLE 5868 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.34158333333333 3 5.34158333333333 2.45784284617405 2.45784284617405 Yes 2.17328107110192 2.88374048715928 C17H19N5O2 CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccc(C)cc3 LOSVFNDAEKTRMV-UHFFFAOYSA-N (5-Amino-3-p-tolyl-pyrido[3,4-b]pyrazin-7-yl)-carbamic acid ethyl ester 5869 N, Y 0.51 0.76 0.51 4 6.0165421875 4 6.0165421875 2.44515597269118 2.44515597269118 Yes 2.46059648329022 3.57138621480882 C16H15Cl2N5O2 CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccc(Cl)c(Cl)c3 RYXHPKXJBBAPCB-UHFFFAOYSA-N [5-Amino-3-(3,4-dichloro-phenyl)-pyrido[3,4-b]pyrazin-7-yl]-carbamic acid ethyl ester 5709 Y N, Y 0.27984126984127 0.883015873015873 0.0417460317460318 63 6.10800241402116 63 potent 6.748625 6.10800241402116 2.78578207619842 2.78578207619842 No 2 2.19256289506908 3.32222033782274 C16H15Cl2N5O2 CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccc(Cl)cc3Cl CPDQUPLLEBTHKX-UHFFFAOYSA-N SID461597, [5-Amino-3-(2,4-dichloro-phenyl)-pyrido[3,4-b]pyrazin-7-yl]-carbamic acid ethyl ester 5710 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.79158333333333 3 5.79158333333333 2.00607327142457 2.00607327142457 Yes 2.8870248239839 3.78551006190876 C16H16FN5O2 CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3ccc(F)cc3 BVIZQAYYHMKVBF-UHFFFAOYSA-N [5-Amino-3-(4-fluoro-phenyl)-pyrido[3,4-b]pyrazin-7-yl]-carbamic acid ethyl ester 5598 Y 0.51 1.01 0.51 2 6.03084375 2 6.03084375 3.34466451149384 3.34466451149384 Yes 1.80312367033381 2.68617923850616 C17H19N5O3 CCOC(=O)Nc1cc2NCC(=Nc2c(N)n1)c3cccc(OC)c3 QACVMOHIHXGYLO-UHFFFAOYSA-N [5-Amino-3-(3-methoxy-phenyl)-pyrido[3,4-b]pyrazin-7-yl]-carbamic acid ethyl ester 936429 N, Y 0.773157894736842 0.457368421052632 0.194210526315789 38 5.32755744830827 38 5.53757304495074 3.19103962748392 3.177644890894 Yes 1.74266579025852 2.35992815405674 C28H32N8O6 NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)cc2)cc1 JFRJCQJVFMHZOO-QZHHGCDDSA-N (ADAC)N-{4-[(2-Amino-ethylcarbamoyl)-methyl]-phenyl}-2-{4-[9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ylamino]-phenyl}-acetamide, N-{4-[(2-Amino-ethylcarbamoyl)-methyl]-phenyl}-2-{4-[9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-6-ylamino]-phenyl}-acetamide, N6-[4-[[[4-[[[(2-Aminoethyl)-amino]carbonyl]methyl]anilino]carbonyl]methyl]phenyl]-adenosine, SID26756649, SID56462968 5990 Y 1.01 1.01 0.676666666666667 3 7.02836011904762 3 7.02836011904762 6.56887712007971 6.56887712007971 Yes 1.06994848443174 0.459482998967906 C45H58N10O4 CN(C)CCNC(=O)C1=CN(CCN(C)CCCN(C)CCN2C=C(C(=O)NCCN(C)C)c3nc4c(C)cccc4cc3C2=O)C(=O)c5cc6cccc(C)c6nc15 WAPPFUKLVXORMD-UHFFFAOYSA-N 4N-(2-dimethylaminoethyl)-2-{2-[3-[2-[4-(2-dimethylaminoethylcarbamoyl)-6-methyl-1-oxo-1,2-dihydrobenzo[b][1,6]naphthyridin-2-yl]ethyl(methyl)amino]propyl(methyl)amino]ethyl}-6-methyl-1-oxo-1,2-dihydrobenzo[b][1,6]naphthyridine-4-carboxamide 336913 N, Y 0.809525504151839 0.238944246737841 0.242502965599051 843 6.81937945086991 843 6.83975342584235 3.57025343314058 3.5606832814895 Yes 1.92091036610848 3.27907014435285 C27H29NO10 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C STQGQHZAVUOBTE-VGBVRHCVSA-N (7S,9S)-9-acetyl-7-((2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-6,9,11-trihydroxy-4-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione, (8S,10S)-8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione, (8S,10S)-8-acetyl-10-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione, (Daunomycin) 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione, (S)-8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione, 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-1,6,8,11-tetrahydroxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione, 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-1,6,8,11-tetrahydroxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione (Daunorubicin), 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione, 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione (Daunomycin), 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione (Daunorobucin), 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione (Daunorubicin), 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione (daunomycin), 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione (daunorubicin), DAUNORUBICIN, DAUNORUBICINE, Daunomycin, Daunorubicin, Daunorubicin (Daunomycin), Dounorubicin, SID11114094, SID144204447, SID170465048, SID29215022, WP811, daunomycin, daunorubicin, liposomal daunorubicin DAUNORUBICIN 446279 N, Y 0.730634920634921 0.083015873015873 0.346507936507937 315 6.88808843915344 315 6.88119961597543 3.45324795952644 3.42477090162641 Yes 2.00924377531577 3.45642871434902 C27H30ClNO10 Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C GUGHGUXZJWAIAS-QQYBVWGSSA-N (8S,10S)-8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione hydrochloride, (8S,10S)-8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8-dihydroxy-1,11-dimethoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione hydrochloride, (8S,10S)-8-Acetyl-10-[4-amino-5-(4-azido-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6-methyl-tetrahydro-pyran-2-yloxy]-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione, (8S,10S)-8-acetyl-10-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione hydrochloride, 6-((1S,3R)-3-Acetyl-5,12-dihydroxy-10-methoxy-1,3-dimethyl-6,11-dioxo-1,2,3,4,6,11-hexahydro-naphthacen-1-yloxy)-3-hydroxy-2-methyl-tetrahydro-pyran-4-yl-ammonium chloride, 6-(3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-naphthacen-1-yloxy)-3-hydroxy-2-methyl-tetrahydro-pyran-4-yl-ammonium chloride (Daunorubicin hydrochloride), 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione hydrochloride, 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione hydrochloride(Daunorubicin), DAUNORUBICIN HYDROCHLORIDE, Daunorubicin HCl, Daunorubicin Hydrochloride, Daunorubicin hydrochloride, SID144208357, SID17389073, SID85273781, SID855543, daunorubicin Hydrochloride, daunorubicin hydrochloride DAUNORUBICIN HYDROCHLORIDE 5866 N, Y 0.962380952380952 0.295714285714286 0.295714285714286 21 5.36657993197279 21 5.36804888392857 4.21084153042992 4.77601449449049 Yes 1.12395992309509 0.592034389438079 C45H45N11O6 CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)Cn4cc(C5=C(C(=O)NC5=O)c6c[nH]c7ccccc67)c8ccccc48)cn3C)cn2C)cn1C DWVIAXXXIJXIJD-UHFFFAOYSA-N 2N-[5-(3-dimethylaminopropylcarbamoyl)-1-methyl-1H-3-pyrrolyl]-4-(4-{3-[4-(1H-3-indolyl)-2,5-dioxo-2,5-dihydro-1H-3-pyrrolyl]-1H-1-indolylmethylcarboxamido}-1-methyl-1H-2-pyrrolylcarboxamido)-1-methyl-1H-2-pyrrolecarboxamide 226525 Y 0.317692307692308 1.01 0.202307692307692 26 6.34935056089744 26 5.7871 6.6812764920094 6.6812764920094 Yes 6.71227221268139 0.86616681811046 -0.894176492009399 C27H34O9 C[C@@H]1CCOC(=O)\C=C\C=C/C(=O)O[C@@H]2C[C@H]3O[C@@H]4C=C(C)CC[C@]4(COC(=O)[C@H]1O)[C@]2(C)[C@]35CO5 NLUGUZJQJYVUHS-IDXDZYHTSA-N Verrucarin A, Verrucarrin A, verrucarin A VERRUCARIN A 6058 Y 1.01 1.01 0.343333333333333 3 5.880125 3 5.880125 3.90347260834712 3.90347260834712 Yes 1.50638305682639 1.97665239165288 C29H38O11 CC(O)C1OCC(O)C2(C)OC2C(=O)OC[C@]34CC[C@@]5(C)O[C@H]5[C@H]3O[C@@H]6C[C@@H](OC(=O)\C=C/C=C/1)[C@@]4(C)C67CO7 DGBITFNXKQHKLI-WSJYAZAJSA-N Baccharin, Bachharin B5, Bachharin B8, baccharin BACCHARIN 226549 Y 0.401304347826087 1.01 0.140434782608696 23 7.23654048913044 23 7.19594375 4.15321697566585 4.15321697566585 Yes 1.73261926650156 3.04272677433415 C29H40O9 C[C@@H](O)[C@@H]1OCC[C@@H](C)[C@H](O)C(=O)OC[C@]23CCC(=C[C@H]2O[C@@H]4C[C@@H](OC(=O)\C=C/C=C/1)[C@@]3(C)[C@]45CO5)C NSFWWJIQIKBZMJ-PAGWOCKZSA-N (6'R,13'R) Roridin A, Roridin A, roridin A RORIDIN A 7022 N, Y 0.933076923076923 0.471538461538462 0.933076923076923 13 5.31815728021978 13 5.59467038690476 4.56254895018327 4.83895210354197 Yes 1.15617395402811 0.75571828336279 C16H18O5 COc1ccc(cc1O)c2cc(OC)c(OC)c(OC)c2 LSUQJGASNCSRNF-UHFFFAOYSA-N 4,3',4',5'-Tetramethoxy-biphenyl-3-ol 7071 N, Y 0.846065573770492 0.911639344262295 0.698524590163934 61 6.21935500215788 61 6.28462127117674 7.18066555656053 7.51015634930191 Yes 7.51015634930191 0.836816303000259 -1.22553507812517 C18H22O5 COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O UXDFUVFNIAJEGM-UHFFFAOYSA-N 2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-ethyl]-phenol, 2-methoxy-5-(3,4,5-trimethoxyphenethyl)phenol 7203 Y 1.01 1.01 1.01 9 6.58925 9 6.58925 3.60588307116945 3.60588307116945 Yes 1.82736097370539 2.98336692883055 C18H18O4 COc1ccc(\C=C\Cc2cc3OCOc3cc2OC)cc1 INUYZGCKMARQIZ-ONEGZZNKSA-N 5-Methoxy-6-[3-(4-methoxy-phenyl)-allyl]-benzo[1,3]dioxole 7096 Y 1.01 1.01 1.01 9 5.69737291666667 9 5.69737291666667 5.58148414728014 5.58148414728014 Yes 1.02076307418037 0.115888769386526 C19H22O4 COc1ccc(CCCCc2cc3OCOc3cc2OC)cc1 YYDCUQCZWDTIQP-UHFFFAOYSA-N 5-Methoxy-6-[4-(4-methoxy-phenyl)-butyl]-benzo[1,3]dioxole 7103 Y 1.01 1.01 1.01 9 6.2146 9 6.2146 3.59232951172744 3.59232951172744 Yes 1.72996379639227 2.62227048827256 C18H20O4 COc1ccc(CCCc2cc3OCOc3cc2OC)cc1 MJBRHPOGDHBIKN-UHFFFAOYSA-N 5-Methoxy-6-[3-(4-methoxy-phenyl)-propyl]-benzo[1,3]dioxole 7104 Y 1.01 1.01 1.01 9 6.42231458333333 9 6.42231458333333 5.18693992487185 5.18693992487185 Yes 1.23817022683023 1.23537465846148 C17H18O4 COc1ccc(CCc2cc3OCOc3cc2OC)cc1 OBMOWNJATBDROM-UHFFFAOYSA-N 5-Methoxy-6-[2-(4-methoxy-phenyl)-ethyl]-benzo[1,3]dioxole 7028 Y 1.01 1.01 1.01 9 6.26641597222222 9 6.26641597222222 3.07891690204042 3.07891690204042 Yes 2.03526635229078 3.1874990701818 C16H16O4 COc1ccc(Cc2cc3OCOc3cc2OC)cc1 FEVXFXMXSMFOTI-UHFFFAOYSA-N 5-Methoxy-6-(4-methoxy-benzyl)-benzo[1,3]dioxole 7068 Y N, Y 0.403258426966292 0.886404494382023 0.212247191011236 89 5.99074129213483 89 mild 6.12775 6.112265 2.70932339629445 2.07004464481822 Yes 2 2.95272134120409 4.04222035518178 C17H18O4 COc1ccc(cc1)C(C)c2cc3OCOc3cc2OC NBIHTBVOSDHTJS-UHFFFAOYSA-N 5-Methoxy-6-[1-(4-methoxy-phenyl)-ethyl]-benzo[1,3]dioxole, SID463253 7069 Y 1.01 1.01 1.01 9 6.15924226190476 9 6.15924226190476 5.76565307107703 5.76565307107703 Yes 1.06826445954616 0.393589190827729 C19H20O4 CCOc1cc2OCOc2cc1C\C=C\c3ccc(OC)cc3 IWDJIZYURLLLMQ-SNAWJCMRSA-N 5-Ethoxy-6-[3-(4-methoxy-phenyl)-allyl]-benzo[1,3]dioxole 7070 N, Y 1.01 0.898888888888889 1.01 9 5.13560625 9 5.13560625 3.02206772082124 3.02206772082124 Yes 1.69936835452662 2.11353852917876 C18H18O4 CCOc1cc2OCOc2cc1\C=C/c3ccc(OC)cc3 CJLLDQHOROTYPU-DAXSKMNVSA-N 5-Ethoxy-6-[2-(4-methoxy-phenyl)-vinyl]-benzo[1,3]dioxole 7148 N, Y 1.01 0.776666666666667 0.51 30 5.70407448412699 30 5.70407448412699 5.92351532696813 5.92351532696813 Yes 0.962954287998194 -0.219440842841143 C20H26O5 COc1ccc(CCCCc2cc(OC)c(OC)c(OC)c2)cc1O LJJCASYVBZTJCR-UHFFFAOYSA-N 2-Methoxy-5-[4-(3,4,5-trimethoxy-phenyl)-butyl]-phenol, 2-methoxy-5-(4-(3,4,5-trimethoxyphenyl)butyl)phenol 7175 N, Y 0.565555555555556 0.51 0.621111111111111 18 4.58105451388889 18 4.94062791666667 2.72062664314667 2.9970133683891 Yes 1.64851714335938 1.94361454827757 C18H20O4 CCOc1cc2OCOc2cc1C(C)c3ccc(OC)cc3 ZXPUYXUKKDNJGZ-UHFFFAOYSA-N 5-Ethoxy-6-[1-(4-methoxy-phenyl)-ethyl]-benzo[1,3]dioxole 7176 Y 1.01 1.01 1.01 9 6.37510575396825 9 6.37510575396825 4.54038074979269 4.54038074979269 Yes 1.40409056096437 1.83472500417556 C17H18O4 CCOc1cc2OCOc2cc1Cc3ccc(OC)cc3 UJCODZLQXNZQPJ-UHFFFAOYSA-N 5-Ethoxy-6-(4-methoxy-benzyl)-benzo[1,3]dioxole 7183 Y 1.01 1.01 1.01 9 6.015975 9 6.015975 5.52699930021524 5.52699930021524 Yes 1.08847037483173 0.48897569978476 C19H22O4 CCOc1cc2OCOc2cc1CCCc3ccc(OC)cc3 FLNCALGJHBDOCD-UHFFFAOYSA-N 5-Ethoxy-6-[3-(4-methoxy-phenyl)-propyl]-benzo[1,3]dioxole 6963 Y 1.01 1.01 1.01 9 6.7230625 9 6.7230625 3.60588307116945 3.60588307116945 Yes 1.86447046876082 3.11717942883055 C18H20O4 CCOc1cc2OCOc2cc1CCc3ccc(OC)cc3 MBXYBZSKLJXPNU-UHFFFAOYSA-N 5-Ethoxy-6-[2-(4-methoxy-phenyl)-ethyl]-benzo[1,3]dioxole 6971 N, Y 0.951176470588235 0.892352941176471 0.951176470588235 17 5.29893156781944 17 5.31969791666667 5.77219568682364 6.71540569121807 Yes 0.79216329753888 -1.3957077745514 C19H24O5 COc1ccc(CCCc2cc(OC)c(OC)c(OC)c2)cc1O XIRGZCOAKDMFGK-UHFFFAOYSA-N 2-Methoxy-5-[3-(3,4,5-trimethoxy-phenyl)-propyl]-phenol 6972 Y N, Y 0.540973451327434 0.912654867256637 0.257787610619469 113 6.67741670266189 113 potent 7.17375 7.02439590572716 5.04283145413053 5.89947786731738 Yes 1.19068094901105 1.12491803840978 C17H20O5 COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1O JFZDWXGLUXEEAY-UHFFFAOYSA-N 2-Methoxy-5-(3,4,5-trimethoxy-benzyl)-phenol, 2-methoxy-5-(3,4,5-trimethoxybenzyl)phenol, 5-[1-(3,4,5-Trimethoxyphenyl)vinyl]-2-methoxyphenol, SID504036 7001 Y 1.01 1.01 1.01 12 5.71073511904762 12 5.71073511904762 3.97473180258494 3.97473180258494 Yes 1.43675986272424 1.73600331646268 C17H14O5 COC1=CC=C(C=CC1=O)c2ccc(C=O)c(C=O)c2OC ZTSJEXNLURJMGW-UHFFFAOYSA-N 3-Methoxy-4-(4-methoxy-5-oxo-cyclohepta-1,3,6-trienyl)-benzene-1,2-dicarbaldehyde 22404 Y Y 0.749837398373984 1.01 0.664471544715447 246 6.82800918263647 246 potent 6.826375 6.82578977554563 5.55810944406657 5.85791509737538 Yes 1.16522511202047 0.967874678170251 C22H25NO5S COc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC CMEGANPVAXDBPL-INIZCTEOSA-N (Thiocolchicine)N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-((S)-1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-2,3,5,6,7,9-hexahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (Thiocolchicine), N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (thiocolchicine), SID447821, Thiocolchicine, thiocolchicine THIOCOLCHICINE 7386 N, Y 1.01 0.51 0.76 4 4.72343348214286 4 5.78794196428572 5.69982576900202 6.31275 Yes 0.916865385812161 -0.524808035714281 C21H16N2O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(C=O)c(O)ccc5nc34)C2=O UXDOPNPHKASOEJ-NRFANRHFSA-N (S)-4-Ethyl-4,9-dihydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-10-carbaldehyde, 4-Ethyl-4,9-dihydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-10-carbaldehyde 7427 Y Y 0.585396825396825 1.01 0.462380952380952 252 7.13641986134732 252 potent 7.15775 7.14729398148148 5.2297816316837 5.23635777944288 Yes 1.36493614121263 1.9109362020386 C20H16N2O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(O)ccc5nc34)C2=O HAWSQZCWOQZXHI-FQEVSTJZSA-N (20S)-4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 10-Hydroxy camptothecine, 10-Hydroxycamptothecin, 10-Hydroxycamptothecine, 10-hydroxy camptothecin, 10-hydroxy-Camptothecin, 10-hydroxy-camptothecin, 10-hydroxycamptothecin, 10-hydroxycamptothecine, 10-hydroxyl camptothecin, 10-hydroxyl camptothecine, 10-hydroxylcamptothecin, 4-Ethyl-4,10-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (10-hydroxycamptothecin), Hydroxycamptothecin, SID26750003, SID407052 HYDROXYCAMPTOTHECIN 7296 Y 1.01 1.01 1.01 2 7.02000595238096 2 6.55097172619048 5.31383012672886 6.01510103520825 Yes 1.08908756276006 0.53587069098223 C22H17N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CC#N)c(O)ccc5nc34)C2=O NZCYVATWWVIJLW-QFIPXVFZSA-N (4-Ethyl-4,9-dihydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-10-yl)-acetonitrile 7343 Y Y 0.375269461077844 1.01 0.141736526946108 167 6.57982246050482 167 potent 6.649 6.53341371750356 2.48813178528536 2.46386735295627 Yes 2.65169052614153 4.06954636454729 C20H17N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(N)cccc5nc34)C2=O FUXVKZWTXQUGMW-FQEVSTJZSA-N (20S)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 9-Aminocamptothecin, 9-aminocamptothecan, SID26725257, SID483848 9-AMINOCAMPTOTHECIN 7501 N, Y 0.34240611961057 1.00721835883171 0.226968011126565 719 6.48191085709319 719 6.4822422267588 4.11009414493756 4.10587202953377 Yes 1.5787735662806 2.37637019722503 C23H23N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O UCFGDBYHRUNTLO-QHCPKHFHSA-N (20S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (4-Ethyl-4,9-dihydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-10-ylmethyl)-dimethyl-ammonium, (S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,4a,12,13a-tetrahydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,5a,12,13a-tetrahydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-10-dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-11-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (Topotecan), 10-dimethylaminomethyl-4-ethyl-4,9-dihydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione, 13-Dimethylaminomethyl-7-ethyl-2,7-dihydroxy-10,12-dihydro-7H,9H-5,11a-diaza-dibenzo[b,h]fluorene-8,11-dione, 9-dimethylaminomethyl-10-hydroxy-camptothecin, SID164339428, TOPOTECAN, Topotecan, topotecan TOPOTECAN 61315 Y Y 0.688391959798995 1.01 0.587889447236181 199 8.08560175879397 199 ultrapotent 8.087 8.08338636363636 7.38935694527658 7.44531311929737 Yes 7.60045958315266 1.08570133104076 0.638073244338989 C22H20N2O5 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4 FJHBVJOVLFPMQE-QFIPXVFZSA-N (R)-4-Ethyl-4-methyl-1,4a,12,13a-tetrahydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4,11-Diethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4,11-Diethyl-4,9-dihydroxy-1,5,5a,12-tetrahydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4,11-Diethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4,11-diethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 10-hydroxy-7-ethylcamptothecin, 4,11-Diethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4,11-Diethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (SN-38), 4,11-Diethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4,11-diethyl-4,9-dihydroxy-(4S)-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione, 4,11-diethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 7-Ethyl-10-hydroxy-20(S)-camptothecin, 7-Ethyl-10-hydroxycamptothecin, 7-Ethyl-10-hydroxycamptothecin (SN-38), 7-ethyl-10-hydroxy camptothecin, 7-ethyl-10-hydroxycamptothecin, SID515301, SN-38 7-ETHYL-10-HYDROXY-CAMPTOTHECIN 7563 Y 1.01 1.01 1.01 2 7.22114955357143 2 7.01435267857143 6.1691270106729 5.969770989733 Yes 1.17497851938289 1.04458168883843 C23H19N3O4 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4c(C)c5cc(CC#N)ccc5nc34)C2=O NQDBCWVOFNEBHZ-UHFFFAOYSA-N (4-Ethyl-4-hydroxy-11-methyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl)-acetonitrile 7433 N, Y 1.01 0.676666666666667 1.01 3 7.00256845238095 3 7.0305625 4.37601403704963 4.26221252962713 Yes 1.64951007279195 2.76834997037287 C21H15N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(ccc5nc34)C#N)C2=O AVTDTIXTCDVJBC-NRFANRHFSA-N (20S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-9-carbonitrile, 4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-9-carbonitrile 7533 Y 1.01 1.01 0.676666666666667 3 9.0279375 3 8.055375 5.04533406105355 5.19071411092642 Yes 1.5518818466699 2.86466088907358 C31H36N4O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN6CCC(CC6)N7CCCCC7)c(O)ccc5nc34)C2=O YIPGKHZMSPVPMN-HKBQPEDESA-N 10-[1,4']Bipiperidinyl-1'-ylmethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 14440 Y Y 0.69755788823711 1.01 0.700027786353813 3239 6.48848109811232 3239 potent 6.48928571428571 6.48849306986426 5.74177710214031 5.74159885060608 Yes 1.13008470962393 0.746894219258182 C22H25NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C IAKHMKGGTNLKSZ-INIZCTEOSA-N (-)-(aS, 7S)-Colchicine, (-)-colchicine, (CLC)N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, (colchicine)N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, COLCHICINE, Colchicin, Colchicine, Colchine, N-((1Z,12E,16E)-4,5,6,16-Tetramethoxy-15-oxo-tricyclo[10.6.0.0*3,8*]octadeca-1(18),3(8),4,6,12,16-hexaen-11-yl)-acetamide, N-((S)-1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-((S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide ((-)-colchicine), N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (Colchicine), N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (Colchine (CLC)), N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (colchicide), N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide (colchicine), N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1,2,3,10-tetramethoxy-9-oxo-5,6,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID104219585, SID11114044, SID144204498, SID144208745, SID144210899, SID170465011, SID17389095, SID17389096, SID26752175, SID26752176, SID49718107, SID50085974, SID50104821, SID50104822, SID50113684, SID50113685, SID50113686, SID67636, SID90340644, coichicine, colchichine, colchicine COLCHICINE 8632 Y N, Y 0.93330383480826 1.00705014749263 0.248938053097345 339 7.77965035029499 339 potent 7.7881875 7.76914740953948 4.33302763908918 4.34974031539775 Yes 1.78611752569166 3.41940709414173 C25H22N4O8 COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O PVYJZLYGTZKPJE-UHFFFAOYSA-N 5-Amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydro-quinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxy-phenyl)-3-methyl-pyridine-2-carboxylic acid, SID11532976, SID121832, SID99123, Streptonigrin, streptonigrin STREPTONIGRIN 8657 N, Y 0.81 0.41 0.81 5 5.03888 5 5.03888 4.18912165314775 4.18912165314775 Yes 6.24122342172415 1.20284881108996 0.84975834685225 C17H13ClN2O2 CCc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1 QJGDPRCMNRLKMA-UHFFFAOYSA-N 6-Chloro-7-(4-ethyl-phenylamino)-isoquinoline-5,8-dione 1927101 Y Y 0.995998526160649 1.01 0.886934414148858 1357 8.61218928308245 1357 ultrapotent 8.61828571428571 8.60022270742363 3.91471682802721 3.88876920894093 Yes 2.21155389927751 4.7114534984827 C43H59NO17 O.O.O.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C XCDIRYDKECHIPE-QHEQPUDQSA-N (2'R,3'S) 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-(3R)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-aminoformyltert-butyl ester-3-phenylpropanoate, 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-neobutyloxycarboxamido-3-phenylpropanoate, 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-amino-t-butoxy carbonyl-2-hydroxy-3-phenylpropanoate, 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-t-butyloxycarbamido-2-hydroxy-3-phenylpropanoate, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-hydroxy(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-tertiarybutoxy-3-phenylcarboxamidopropanoate, 2-benzyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-butyloxycarboxamido-3-phenylpropanoate, 9-beta-Dihydrobaccatin-9,10-acetal derivative, DOCETAXEL, Docetaxal, Docetaxel, Docetaxel analogue, N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyl taxol (Taxotere), Paclitaxel derivative, SID124950708, SID144206334, SID144206639, SID170464919, SID494081, Taxel analogue, Taxol analogue, Taxol derivative, Taxotere, dimethyl 15-[2-benzylcarboxamido-1-hydroxy-2-phenyl-(1R)-ethylcarbonyloxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-(2-oxo-2-phenylethyl)-(1R,2S,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene, docetaxel, docetaxel analogue, docetoxel, oleanane triterpenoid analogue, taxotere DOCETAXEL HYDRATE 71516 N, Y 0.958517067711248 1.00552322327924 0.707257974258534 1787 6.14845794215665 1787 6.21964807919388 4.88999952174614 4.87490481212193 Yes 1.27585015890528 1.34474326707195 C46H58N4O9 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 JXLYSJRDGCGARV-CFWMRBGOSA-N SID124893649, SID50125838, VINBLASTINE, Vinblastin, Vinblastine, Vinbllastine, [3H]-vinblastine, methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1R,13S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(12R)-8,16-diazapentacyclo[10.6.1.01,9.02(Velban), methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(1R,9R,10S,11R)-8,16-diazapent, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(1R,9R,10S,11R,12R,19R)-, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(9R,10S,11R,12R,19R)-8,16-d, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(9R,10S,11R)-8,16-diazapentacyclo[10.6.1(vinblastine), methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona(Vinblastine (VBL)), methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona(Vinblastine), methyl 13-[10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-(19R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadec, methyl1 2-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nona, viblastine, vinblastin, vinblastin (VBL), vinblastine, vincaleucoblasine, vincaleukoblastine VINBLASTINE 365111 N, Y 0.919090909090909 0.185953079178886 0.781260997067449 341 5.22648830645161 341 5.18702643728223 4.01617004099989 4.01441775469777 Yes 1.29209931657268 1.17260868258446 C43H55N5O7 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)N)C1 HHJUWIANJFBDHT-KOTLKJBCSA-N 6-nitro-2-(2-phenoxyethyl)-2,3-dihydroimidazo[2,1-b]oxazole, VINDESINE, Vindesine, [3H]-Vindesine, desacetylvinblastine, methyl 13-[10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen, methyl 13-[10-carbamoyl-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen(Vindesine), vindesine VINDESINE 12535 Y 0.81 1.01 1.01 5 5.6456875 5 5.6456875 5.25487985995921 5.25487985995921 Yes 8 1.07437042338849 0.39080764004079 C33H36N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)C(=O)C#Cc3ccccc3)cc1 PMMNXTILDCXNMF-HUOUUOGISA-N (E)-(3S,10R,16S)-3-Isobutyl-10-(4-methoxy-benzyl)-16-(3-phenyl-propynoyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12449 Y 0.81 1.01 1.01 5 6.99478125 5 6.99478125 4.87497393675662 4.87497393675662 Yes 8 1.4348345941422 2.11980731324338 C34H40N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)[C@](C)(O)C#Cc3ccccc3)cc1 ZXAJDPZZIZWYET-MAGIDRPVSA-N (E)-(3S,10R,16S)-16-((R)-1-Hydroxy-1-methyl-3-phenyl-prop-2-ynyl)-3-isobutyl-10-(4-methoxy-benzyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12451 Y 1.01 1.01 1.01 5 5.29446875 5 5.29446875 7.02733346365709 7.02733346365709 Yes 8 0.753410774852388 -1.73286471365709 C35H42N2O10S COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)C(OS(=O)(=O)C)C#Cc3ccccc3)cc1 CXMIZECPZVURLN-KJNYPUIBSA-N Methanesulfonic acid 1-[(E)-(3S,6R,10R,16S)-3-isobutyl-10-(4-methoxy-benzyl)-6-methyl-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diaza-cyclohexadec-13-en-16-yl]-3-phenyl-prop-2-ynyl ester 12442 Y 0.81 1.01 1.01 5 5.6456875 5 5.6456875 5.25487985995921 5.25487985995921 Yes 8 1.07437042338849 0.39080764004079 C34H40N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)C(=O)\C=C\c3ccccc3)cc1 CPNQUCINPMOFDV-HSAHSCEUSA-N (E)-(3S,6R,10R,16S)-3-Isobutyl-10-(4-methoxy-benzyl)-6-methyl-16-[(E)-(3-phenyl-acryloyl)]-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12496 Y 0.81 1.01 1.01 5 7.95929464285715 5 7.95929464285715 6.44499482058615 6.44499482058615 Yes 8 1.23495749250785 1.514299822271 C33H40N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)C(O)\C=C\c3ccccc3)cc1 JPFBIYKPFUSXBE-YGWXSOKISA-N (E)-(3S,10R,16S)-16-((E)-1-Hydroxy-3-phenyl-allyl)-3-isobutyl-10-(4-methoxy-benzyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12497 Y 0.81 1.01 1.01 5 7.37847321428573 5 7.37847321428573 6.54676246488052 6.54676246488052 Yes 8 1.12704153447858 0.831710749405211 C34H42N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)[C@@](C)(O)\C=C/c3ccccc3)cc1 VPBLLSQCGFJMNJ-ZETNYVMUSA-N (E)-(3S,10R,16S)-16-((Z)-(S)-1-Hydroxy-1-methyl-3-phenyl-allyl)-3-isobutyl-10-(4-methoxy-benzyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12498 Y 0.81 1.01 1.01 5 7.37847321428573 5 7.37847321428573 6.54676246488052 6.54676246488052 Yes 8 1.12704153447858 0.831710749405211 C34H42N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)[C@](C)(O)\C=C/c3ccccc3)cc1 VPBLLSQCGFJMNJ-HUBRWOLHSA-N (E)-(3S,10R,16S)-16-((Z)-(R)-1-Hydroxy-1-methyl-3-phenyl-allyl)-3-isobutyl-10-(4-methoxy-benzyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12582 Y 0.81 1.01 1.01 5 7.37304017857143 5 7.37304017857143 6.5875549208994 6.5875549208994 Yes 8 1.11923775469105 0.785485257672031 C33H42N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)C(O)CCc3ccccc3)cc1 PFGHAYYAZWJCJS-MWWBPNNQSA-N (E)-(3S,10R,16S)-16-(1-Hydroxy-3-phenyl-propyl)-3-isobutyl-10-(4-methoxy-benzyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12599 Y 0.81 1.01 1.01 5 5.51353125 5 5.51353125 4.70760416666667 4.70760416666667 Yes 8 1.1711968667714 0.80592708333333 C33H42N2O7 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@@H](CCCc3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)cc1 OQBDHZREXNPUQA-MWGAGICUSA-N (E)-(3S,10R,16R)-3-Isobutyl-10-(4-methoxy-benzyl)-16-(3-phenyl-propyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12609 Y 0.81 1.01 1.01 5 6.99478125 5 6.99478125 5.42221319329255 5.42221319329255 Yes 8 1.29002328028208 1.57256805670745 C33H38N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)C(O)C#Cc3ccccc3)cc1 IMVONPXSHIWMSF-MWWBPNNQSA-N (E)-(3S,10R,16S)-16-(1-Hydroxy-3-phenyl-prop-2-ynyl)-3-isobutyl-10-(4-methoxy-benzyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 1798139 Y 0.81 1.01 1.01 5 7.31519196428573 5 7.31519196428573 7.89614404618546 7.89614404618546 Yes 8.20666666666667 0.926425850579514 -0.580952081899731 C34H42N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@@H](C[C@H]3O[C@@H]3c4ccccc4)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 UHRCOFMDJJZQNE-NAEQFQFISA-N (E)-(3S,6R,10R,16S)-3-Isobutyl-10-(4-methoxy-benzyl)-6-methyl-16-(3-phenyl-oxiranylmethyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12513 Y 0.81 1.01 1.01 5 6.89813839285715 5 6.89813839285715 6.19240792340731 6.19240792340731 Yes 8 1.11396705097256 0.705730469449841 C34H42N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)C(O)\C=C\c3ccccc3)cc1 ZDFGKRBKHGJHPV-WRXWOCILSA-N (E)-(3S,6R,10R,16S)-16-((E)-1-Hydroxy-3-phenyl-allyl)-3-isobutyl-10-(4-methoxy-benzyl)-6-methyl-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 1296542 Y Y 0.311587301587302 1.01 0.0893650793650794 63 10.5911428571429 63 ultrapotent 10.5911428571429 10.5911428571429 5.78806801879692 5.78806801879692 Yes 9.38 1.82982349598309 4.80307483834598 C35H44N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1 YFGZFQNBPSCWPN-FOLMERSESA-N (E)-(3S,6R,10R,16S)-3-Isobutyl-10-(4-methoxy-benzyl)-6-methyl-16-[(S)-1-(3-phenyl-oxiranyl)-ethyl]-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone, SID513526 12259 Y 0.81 1.01 1.01 5 5.51353125 5 5.51353125 4.77986931179205 4.77986931179205 Yes 8 1.1534899576434 0.73366193820795 C34H42N2O7 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@@H](C\C=C\c3ccccc3)OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)cc1 KQDRQXAPEQPMNH-YIXOJNHPSA-N (E)-(3S,6R,10R,16R)-3-Isobutyl-10-(4-methoxy-benzyl)-6-methyl-16-((E)-3-phenyl-allyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 1798138 Y 0.81 1.01 1.01 5 6.14209821428572 5 6.14209821428572 6.62493400070946 6.62493400070946 Yes 8 0.927118400519608 -0.48283578642374 C34H40N2O9 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)C(=O)[C@H]3O[C@@H]3c4ccccc4)cc1 MGQKWUIVTHXXKG-QSZBDMDLSA-N (E)-(3S,6R,10R,16S)-16-[Hydroxy-(3-phenyl-oxiranyl)-methyl]-3-isobutyl-10-(4-methoxy-benzyl)-6-methyl-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12271 Y 0.81 1.01 1.01 5 5.6456875 5 5.6456875 5.44626246488052 5.44626246488052 Yes 8 1.03661686090332 0.19942503511948 C34H44N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CNC2=O)C(O)CCc3ccccc3)cc1 FYGQEHBLVRFZSS-KAAYBUADSA-N (E)-(3S,6R,10R,16S)-16-(1-Hydroxy-3-phenyl-propyl)-3-isobutyl-10-(4-methoxy-benzyl)-6-methyl-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12272 Y 0.81 1.01 1.01 5 6.99478125 5 6.99478125 4.87497393675662 4.87497393675662 Yes 8 1.4348345941422 2.11980731324338 C34H40N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)[C@@](C)(O)C#Cc3ccccc3)cc1 ZXAJDPZZIZWYET-UNKATRCSSA-N (E)-(3S,10R,16S)-16-((S)-1-Hydroxy-1-methyl-3-phenyl-prop-2-ynyl)-3-isobutyl-10-(4-methoxy-benzyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12284 Y 1.01 1.01 1.01 5 7.125875 5 7.125875 3.58217407288704 3.58217407288704 Yes 8 1.98925983355603 3.54370092711296 C34H40N2O10S COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)C(OS(=O)(=O)C)C#Cc3ccccc3)cc1 NFOBEDHKQVAAEV-QZSLFNDASA-N Methanesulfonic acid 1-[(E)-(3S,10R,16S)-3-isobutyl-10-(4-methoxy-benzyl)-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diaza-cyclohexadec-13-en-16-yl]-3-phenyl-prop-2-ynyl ester 12554 Y 0.81 1.01 1.01 5 6.410875 5 6.410875 6.25887985995921 6.25887985995921 Yes 8 1.02428471922159 0.15199514004079 C33H38N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)C(=O)\C=C/c3ccccc3)cc1 WSQJOXJJQYZKMK-NJNHIXHQSA-N (E)-(3S,10R,16S)-3-Isobutyl-10-(4-methoxy-benzyl)-16-[(Z)-(3-phenyl-acryloyl)]-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12555 Y 0.81 1.01 1.01 5 6.410875 5 6.410875 6.25887985995921 6.25887985995921 Yes 8 1.02428471922159 0.15199514004079 C33H38N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)C(=O)\C=C\c3ccccc3)cc1 WSQJOXJJQYZKMK-CFGLNRTOSA-N (E)-(3S,10R,16S)-3-Isobutyl-10-(4-methoxy-benzyl)-16-[(E)-(3-phenyl-acryloyl)]-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12563 Y 0.81 1.01 1.01 5 8.83348660714288 5 8.83348660714288 6.88030057684118 6.88030057684118 Yes 8 1.28388091602801 1.9531860303017 C33H40N2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)C(=O)CCc3ccccc3)cc1 XNUFNIAXGFHYDR-HUOUUOGISA-N (E)-(3S,10R,16S)-3-Isobutyl-10-(4-methoxy-benzyl)-16-(3-phenyl-propionyl)-1,4-dioxa-8,11-diaza-cyclohexadec-13-ene-2,5,9,12-tetraone 12293 Y 1.01 1.01 1.01 2 5.378484375 2 5.378484375 2.738116946611 2.77375 Yes 1.93906602073006 2.604734375 C19H15N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc[n+]([O-])cc5nc34)C2=O TWOVMOZUPFPBOF-IBGZPJMESA-N (S)-4-Ethyl-4-hydroxy-8-oxy-1,12-dihydro-4H-2-oxa-6,8,12a-triaza-dibenzo[b,h]fluorene-3,13-dione 456266 Y N, Y 0.292392026578073 0.990066445182724 0.222624584717608 301 6.47777782392027 301 potent 6.4815 6.47569494818653 4.24607170300094 4.2444509320473 Yes 1.52568495945905 2.23124401613923 C23H24ClN3O5 Cl.CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O DGHHQBMTXTWTJV-BQAIUKQQSA-N (S)-10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione hydrochloride, (S)-11-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione hydrochloride, 10-Dimethylaminomethyl-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione hydrochloride, SID144205031, SID170465137, SID26749084, SID4254372, SID49681835, SID50107520, SID580652, Topotecan Hydrochloride, topotecan hydrochloride TOPOTECAN HYDROCHLORIDE 12857 N, Y 1.01 0.51 0.51 2 6.83920163690477 2 6.99616517857143 6.14203946059667 6.66115106444821 Yes 1.05029372714744 0.33501411412322 C22H18N4O4 CCc1c2CN3C(=O)C4=C(C=C3c2nc5cnc(cc15)C#N)[C@@](O)(CC)C(=O)OC4 YHFOIKXOOLBZHV-QFIPXVFZSA-N (S)-4,11-Diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,8,12a-triaza-dibenzo[b,h]fluorene-9-carbonitrile 12864 Y 1.01 1.01 0.51 2 6.07870833333333 2 6.07870833333333 6.01267941892469 6.01267941892469 Yes 1.01098161232425 0.0660289144086397 C21H16N4O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(C)c5cc(ncc5nc34)C#N)C2=O QBEZNPSUEOUWPW-NRFANRHFSA-N (S)-4-Ethyl-4-hydroxy-11-methyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,8,12a-triaza-dibenzo[b,h]fluorene-9-carbonitrile, 4-Ethyl-4-hydroxy-11-methyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,8,12a-triaza-dibenzo[b,h]fluorene-9-carbonitrile 686036 N, Y 0.862941176470588 0.427112299465241 0.747967914438503 374 6.17415067561115 374 6.16918742484368 2.28286150066868 2.26821997229427 Yes 2.71983647979417 3.90096745254941 C41H76N2O15 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/OCOCCOC)\[C@H](C)[C@@H](O)[C@]1(C)O RXZBMPWDPOLZGW-XMRMVWPWSA-N (roxithromycin)6-(6-Dimethylamino-5-hydroxy-2-methyl-[1,3]dioxan-4-yloxy)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione 10-[O-(2-methoxy-ethoxymethyl)-oxime], ROXITHROMYCIN, ROXITHROMYCINE, Roxitheromycin, Roxithromicine, Roxithromycin, roxithromycin, roxithromycin monohydrate ROXITHROMYCIN 14512 N, Y 0.29 0.05 0.03 50 2.11490841071429 50 5.31175625 2.26185226689786 2 No 2 2.655878125 3.31175625 C17H16N2O CN(C)c1ccc(cc1)c2cc(O)c3ccccc3n2 JCICERHEBLRBAF-UHFFFAOYSA-N 2-(4-Dimethylamino-phenyl)-1H-quinolin-4-one, SID506509 14487 N, Y 0.29 0.03 0.03 50 2.09023397321429 50 6.51169866071428 2.51838591128442 2 No 2 3.25584933035714 4.51169866071428 C17H16N2O CN(C)c1cccc(c1)c2cc(O)c3ccccc3n2 XWELPBNDFIRDQP-UHFFFAOYSA-N 2-(3-Dimethylamino-phenyl)-1H-quinolin-4-one, SID506508 14529 Y N, Y 0.37697247706422 0.890733944954129 0.257706422018349 109 6.41440263761468 109 potent 6.59314285714286 6.35791569664903 4.15901977930604 4.14106785634863 Yes 1.53533241115617 2.2168478403004 C16H10FNO3 Fc1ccccc1C2=CC(=O)c3cc4OCOc4cc3N2 ZMYDAPJHGNEFGQ-UHFFFAOYSA-N 2-(2-fluorophenyl)-6,7-methylenedioxyquinolin-4-one, 2-(2-fluorphenyl)-6,7-methylenedioxyquinolin-4-one, 6-(2-Fluoro-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, 6-(2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-8(5H)-one, SID507032, SID90341274 14133 N, Y 0.255283018867925 0.0288679245283019 0.0288679245283019 53 3.10135925707547 53 5.616040625 2.55635264194128 2 No 2 2.8080203125 3.616040625 C18H12N2O3 Oc1cc(nc2cc3OCOc3cc12)c4c[nH]c5ccccc45 VCUYWIGKJZXRHY-UHFFFAOYSA-N 6-(1H-Indol-3-yl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, SID504347 14304 Y N, Y 0.26 0.963125 0.0725 64 3.58899931175595 64 mild 6.152625 5.67737983630953 2.68422816717324 2.50496163829841 No 2 2.26645380492378 3.17241819801112 C17H15NO3 COc1cccc(c1)c2cc(O)c3cc(OC)ccc3n2 FVTUSWUAAUJBRP-UHFFFAOYSA-N 6-Methoxy-2-(3-methoxy-phenyl)-1H-quinolin-4-one, SID510555 14349 Y N, Y 0.263968253968254 0.930634920634921 0.0734920634920635 63 3.51086200042517 63 mild 5.552875 4.9482994233631 2.90126183031698 2.34528976543634 No 2 2.10988829452486 2.60300965792676 C18H18N2O2 COc1ccc2nc(cc(O)c2c1)c3cccc(c3)N(C)C UOIMUFPOYNIRLB-UHFFFAOYSA-N 2-(3-Dimethylamino-phenyl)-6-methoxy-1H-quinolin-4-one, SID510556 15738 Y N, Y 0.364368932038835 1.00757281553398 0.323106796116505 412 5.74586246135287 412 mild 5.78142857142857 5.72313134134843 4.20841052711784 4.20519474522427 Yes 1.36096701534407 1.51793659612416 C15H14O3 CC1(C)CCC2=C(O1)c3ccccc3C(=O)C2=O QZPQTZZNNJUOLS-UHFFFAOYSA-N 2,2-Dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione, 2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione, 3,4-dihydro-2,2-dimethyl-2H-benzo[h]chromene-5,6-dione, 3,4-dihydro-2,2-dimethyl-2H-naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-2,2-dimethyl-2H-naphtho[2,3-b]pyran-5,10-dione, Beta-Lapachone, Beta-lapachone, SID11111370, SID124880531, SID124880533, SID124880535, SID26753601, SID494711, SID50106535, SID50106536, SID50106537, SID85231108, SID90340897, b-Lapachone, beta-Lapachone, beta-lapachone BETA-LAPACHONE 16554 N, Y 0.121111111111111 0.343333333333333 0.343333333333333 9 5.53161534750466 9 5.62054235491071 3.78898220386935 3.25226029407007 Yes 1.72819573056892 2.36828206084064 C57H91N17O12 CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N XLONJGQDWUWWLC-ZXCMXKESSA-N Ile-Asn-Pro-Ile-Tyr-Arg-Leu-Arg-Tyr-NH2, SID50112560 17076 Y N, Y 0.368208955223881 0.114477611940299 0.144328358208955 67 4.28692607276119 67 mild 5.507125 5.519715625 4.95332416318198 5.27644922450137 Yes 1.04610418676428 0.24326640049863 C17H15NO4 COc1cccc(c1)[C@H]2CC(=O)c3cc4OCOc4cc3N2 IIXRKOHTDRHQQN-CYBMUJFWSA-N (R)-6-(3-Methoxy-phenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, 6-(3-Methoxy-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, SID526874 17109 N, Y 0.885 0.635 1.01 8 4.82281863839286 8 5.143625 5.15512153234227 5.88014981304151 Yes 5.69113021007357 0.874743869381018 -0.73652481304151 C16H12FNO3 Fc1ccccc1[C@H]2CC(=O)c3cc4OCOc4cc3N2 HLRLASKNTTVQGU-GFCCVEGCSA-N (R)-6-(2-Fluoro-phenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one 17110 N, Y 0.885 0.26 1.01 8 5.22432805059524 8 5.37268333333333 5.37218270323099 5.49327383257365 Yes 5.62754496787619 0.978047608235866 -0.12059049924032 C16H15NO2 COc1cccc(c1)[C@H]2CC(=O)c3ccccc3N2 LFMVMPCOOSRSFY-OAHLLOKOSA-N (R)-2-(3-Methoxy-phenyl)-2,3-dihydro-1H-quinolin-4-one 17155 Y N, Y 0.343333333333333 0.125942028985507 0.140434782608696 69 3.8812357390873 69 mild 5.26775 5.17380733300265 2.5798808385512 2 Yes 2 2.58690366650132 3.17380733300265 C15H12N2O2 COc1cccc(c1)c2cc(O)c3cccnc3n2 DVIFGVPPUSCDGE-UHFFFAOYSA-N 2-(3-Methoxy-phenyl)-1H-[1,8]naphthyridin-4-one, SID512243 17283 Y N, Y 0.534271844660194 0.980873786407767 0.437184466019417 103 5.99164699635922 103 potent 7.74485714285714 7.65354812084718 2.90406461510888 2.73763618300762 Yes 2 2.79567758796892 4.91591193783956 C20H20N2O2 COc1cccc(c1)c2cc(O)c3cc(ccc3n2)N4CCCC4 GVMDHCGKOFHSHB-UHFFFAOYSA-N 2-(3-Methoxy-phenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one, 2-(3-Methoxy-phenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one (PQ-7), 2-(3-methoxyphenyl)-6-(pyrrolidin-1-yl)quinolin-4-one, 2-(3-methoxyphenyl)-6-pyrrolinylquinolin-4-one, SID510559 17308 Y N, Y 0.426666666666667 0.954444444444444 0.218333333333333 72 6.05592581845238 72 mild 6.127 6.1270375 5.02709526216111 5.37463138852082 Yes 1.13999213287188 0.752406111479181 C19H19ClN2O Clc1cccc(c1)C2CC(=O)c3cc(ccc3N2)N4CCCC4 ZOEQEDMPQAHJBM-UHFFFAOYSA-N 2-(3-Chloro-phenyl)-6-pyrrolidin-1-yl-2,3-dihydro-1H-quinolin-4-one, SID526875 17309 Y N, Y 0.438571428571429 0.952857142857143 0.224285714285714 70 6.56317076530612 70 potent 6.877875 6.93299434523809 4.68936059303686 4.47953130686671 Yes 1.54770530001888 2.45346303837138 C20H22N2O2 COc1cccc(c1)C2CC(=O)c3cc(ccc3N2)N4CCCC4 UZLQYIIQUWXCBD-UHFFFAOYSA-N 2-(3-Methoxy-phenyl)-6-pyrrolidin-1-yl-2,3-dihydro-1H-quinolin-4-one, SID526877 17225 N, Y 1.01 0.898888888888889 1.01 9 5.27178591269841 9 6.21139642857143 5.15103072090638 6.06739335215054 Yes 5.87095373653931 1.02373392790989 0.14400307642089 C16H12FNO3 Fc1ccc(cc1)C2CC(=O)c3cc4OCOc4cc3N2 KCSSFELGZDEDKB-UHFFFAOYSA-N 6-(4-Fluoro-phenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one 17214 N, Y 1.01 0.898888888888889 1.01 9 5.04498333333333 9 5.16352142857143 4.80772832566532 6.26950828487054 Yes 6.40680629769886 0.823592727524094 -1.10598685629911 C16H12FNO3 Fc1ccccc1C2CC(=O)c3cc4OCOc4cc3N2 HLRLASKNTTVQGU-UHFFFAOYSA-N 6-(2-Fluoro-phenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one 17215 Y N, Y 0.407058823529412 0.965882352941177 0.186470588235294 68 5.8761524684874 68 mild 6.1915 6.20144821428571 5.2473940655949 6.24190923439001 Yes 0.993517845488465 -0.0404610201042956 C16H12FNO3 Fc1cccc(c1)C2CC(=O)c3cc4OCOc4cc3N2 IJYJIPDFDHBJTD-UHFFFAOYSA-N 6-(3-Fluoro-phenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, SID526876 17182 N, Y 1.01 0.919090909090909 1.01 11 5.06291818181818 11 5.15357321428572 4.78581001930936 6.19081452930148 Yes 6.29599293957097 0.832454790866946 -1.03724131501576 C16H12FNO3 Fc1ccccc1[C@@H]2CC(=O)c3cc4OCOc4cc3N2 HLRLASKNTTVQGU-LBPRGKRZSA-N (S)-6-(2-Fluoro-phenyl)-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-8-one 17183 N, Y 1.01 0.121111111111111 1.01 9 5.62399131944444 9 5.45288839285714 5.75561030180133 6.02940159099688 Yes 6.21957531995668 0.904383015554878 -0.57651319813974 C16H15NO2 COc1cccc(c1)C2CC(=O)c3ccccc3N2 LFMVMPCOOSRSFY-UHFFFAOYSA-N 2-(3-Methoxy-phenyl)-2,3-dihydro-1H-quinolin-4-one 17345 N, Y 0.898888888888889 0.121111111111111 1.01 9 5.3749125 9 5.1276125 4.4412716437553 4.52479379206506 Yes 4.66529087584563 1.13322567516603 0.60281870793494 C16H15NO2 COc1ccccc1C2CC(=O)c3ccccc3N2 UTQLOQCHWMLWNL-UHFFFAOYSA-N 2-(2-Methoxy-phenyl)-2,3-dihydro-1H-quinolin-4-one 18841 Y 0.867142857142857 1.01 0.224285714285714 28 5.67437053571429 28 6.13521875 6.91266166902247 6.91266166902247 Yes 7.82166666666667 0.887533491982342 -0.77744291902247 C29H32N4O6 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC PXYUMIVMMHXGBH-OALUTQOASA-N (11aS,11a'S)-8,8'-(propane-1,3-diylbis(oxy))bis(7-methoxy-2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5(11aH)-one), (7S)-13-methoxy-12-(3-{[(7S)-13-methoxy-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),8,10,12-tetraen-12-yl]oxy}propoxy)-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),8,11,13-tetraen-2-one, (DSB-120) 7-methoxy-8-{3-[7-methoxy-5-oxo-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy]propoxy}-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one, 7-methoxy-8-{3-[7-methoxy-5-oxo-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy]propoxy}-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one, C-8 Di-ether linked Pyrrolobenzodiazepine dimer, DSB-120 DSB-120 18773 N, Y 1.01 0.676666666666667 0.343333333333333 3 7.735 3 7.735 6.58407603690436 6.58407603690436 Yes 1.17480417246772 1.15092396309564 C33H36N4O6 COc1cc2C(=O)N3CC(=C)C[C@H]3C=Nc2cc1OCCCCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC KYNCKSRRIFFPJS-GOTSBHOMSA-N 7-methoxy-8-{5-[7-methoxy-2-methylene-5-oxo-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy]pentyloxy}-2-methylene-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one 18594 Y Y 0.455783132530121 1.01 0.190722891566265 83 7.66590361445783 83 potent 7.735 7.32535714285714 7.19488594294517 7.19488594294517 Yes 7.88932103385288 1.01813388022362 0.130471199911973 C31H32N4O6 COc1cc2C(=O)N3CC(=C)C[C@H]3C=Nc2cc1OCCCOc4cc5N=C[C@@H]6CC(=C)CN6C(=O)c5cc4OC RWZVMMQNDHPRQD-SFTDATJTSA-N (10Z,10'Z,11aS,11a'S)-8,8'-(propane-1,3-diylbis(oxy))bis(7-methoxy-2-methylene-2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5(11aH)-one), (11aS,11a'S)-8,8'-(propane-1,3-diylbis(oxy))bis(7-methoxy-2-methylene-2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5(11aH)-one), 1,1'-[[(propane-1,3-diyl)dioxy]bis[(11aS)-7-methoxy-2-methyldene-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c]-[1,4] benzodiazepin-5-one], 7-methoxy-8-{3-[7-methoxy-2-methylene-5-oxo-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy]propoxy}-2-methylene-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one, SID524417, SJG-136 SJG-136 18621 Y 1.01 1.01 0.51 2 5.584375 2 6.30125 6.11443833657958 6.11443833657958 Yes 1.03055254679777 0.18681166342042 C31H36N4O6 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC JMRUKTNVBSHJFI-SFTDATJTSA-N 7-methoxy-8-{5-[7-methoxy-5-oxo-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy]pentyloxy}-(11aS)-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5-one 604634 N, Y 0.91 0.71 0.11 10 8.1555625 10 8.1555625 5.35720203479074 5.29385674649714 Yes 1.54057106010592 2.86170575350286 C41H66O13 CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(=O)C)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C3=C(C)C(=O)OC3=O)C(C)C RFCWHQNNCOJYTR-IRCAEPKSSA-N (R)-3-Hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydro-furan-3-yl)-propionic acid (1R,2S,3R,6S,7S,10R)-10-[3,9-dimethyl-8-((S)-3-methyl-4-oxo-pentyl)-1,7-dioxa-spiro[5.5]undec-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl ester, 10-[3,9-dimethyl-8-[3-methyl-4-oxo-(3S)-pentyl]-(3S,8S,9R)-1,7-dioxaspiro[5.5]undec-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-(1R,2S,3R,6S,7S,10R)-undecyl 3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydro-3-furanyl)p, 3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-10-[3,8,9-trimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undec-2-yl]undecyl 3-hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydro-3-furanyl)propanoate, 3-Hydroxy-3-(4-methyl-2,5-dioxo-2,5-dihydro-furan-3-yl)-propionic acid 10-[3,9-dimethyl-8-(3-methyl-4-oxo-pentyl)-1,7-dioxa-spiro[5.5]undec-2-yl]-3,7-dihydroxy-1-isopropyl-2-methoxy-6-methyl-5-oxo-undecyl ester, tautomycin TAUTOMYCIN 19632 N, Y 1.01 0.26 0.76 4 8.25251785714288 4 8.25251785714288 5.73549195900028 5.73549195900028 Yes 1.43885091569047 2.5170258981426 C40H46O13 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)Cc6ccccc6)C(=C1C5(C)C)C POYNUVAEPVGQSP-IVVQAJGNSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenylpropanoate, Taxol analogue 19665 Y 1.01 1.01 1.01 1 8.00927976190477 1 8.00927976190477 5.17176733121296 5.17176733121296 Yes 1.54865430886008 2.83751243069181 C41H47NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)CNC(=O)c6ccccc6)C(=C1C5(C)C)C XGCFAVZHJRXPHO-YJKDUIGOSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenylcarboxamidopropanoate 19666 Y 1.01 1.01 0.76 4 8.00927976190477 4 8.00927976190477 5.46956132319562 5.46956132319562 Yes 1.46433677010596 2.53971843870915 C41H47NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)CNC(=O)c6ccccc6)C(=C1C5(C)C)C XGCFAVZHJRXPHO-DGZPLXIUSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenylcarboxamidopropanoate, Taxol analogue 19667 N, Y 1.01 0.76 0.76 4 8.25251785714288 4 8.25251785714288 5.66198266740554 5.66198266740554 Yes 1.45753145883867 2.59053518973734 C40H46O13 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)Cc6ccccc6)C(=C1C5(C)C)C POYNUVAEPVGQSP-ICKHWRRZSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenylpropanoate, Taxol analogue 21047 Y 1.01 1.01 0.26 4 6.14317279142229 4 6.14317279142229 4.89385685624242 4.89385685624242 Yes 1.25528248411808 1.24931593517987 C61H61NO15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)CCc8cccc(c8)C(=O)c9ccccc9)C3=O)C5(C)C)C PJLNVZZIOMCUEB-JGWFEUSGSA-N 10-BzDC-paclitaxel 21048 N, Y 1.01 0.26 0.26 4 5.427921875 4 5.427921875 4.87114914513168 4.87114914513168 Yes 1.11430007853994 0.55677272986832 C63H63NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)CC(OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)CCc8cccc(c8)C(=O)c9ccccc9 ANGWJMYUKHAWTF-NAUNINLVSA-N 7-BzDC-paclitaxel 104135 Y N, Y 0.431428571428571 0.824285714285714 0.288571428571429 140 5.49928404017857 140 mild 5.717125 5.30228459821429 2.31904446849422 2.24602122389694 Yes 2.36074554496622 3.05626337431735 C10H13N3O4 NC1=NC(=O)N(C=C1)[C@@H]2C=C(CO)[C@@H](O)[C@H]2O DUJGMZAICVPCBJ-VDAHYXPESA-N 4-Amino-1-(4,5-dihydroxy-3-hydroxymethyl-cyclopent-2-enyl)-1H-pyrimidin-2-one, 4-Amino-1-(4,5-dihydroxy-3-hydroxymethyl-cyclopent-2-enyl)-1H-pyrimidin-2-one (CPE-C), SID469266 22627 N, Y 0.887551020408163 0.765102040816327 0.887551020408163 49 6.13173123177843 49 5.99690655164093 6.92065303442619 7.30731043437789 Yes 7.1689006366002 0.820672202925436 -1.31040388273696 C21H23NO5S COc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1O)SC OMQLBXIHBJAOIO-HNNXBMFYSA-N 2-demethylthiocolchicine, N-((S)-2-Hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-((S)-2-hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(2-Hydroxy-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 22662 N, Y 0.982972972972973 0.658648648648649 0.982972972972973 37 6.78531069015444 37 6.80635592532467 5.46601586165623 5.38075301298651 Yes 1.26494487089399 1.42560291233816 C21H23NO5S COc1c(O)cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c1OC)SC PKYOHQGXPPVIGD-HNNXBMFYSA-N N-((S)-3-Hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(3-Hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 22664 Y Y 0.393720930232558 1.01 0.184418604651163 86 7.15078255813953 86 potent 7.224625 7.224625 3.08326781104746 1.99999999999999 Yes 2 3.61231250000002 5.22462500000001 C24H29NO5S CCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 ZEBQELDBCIBMMZ-KRWDZBQOSA-N N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-butyramide, SID465039 23002 Y 0.97875 1.01 0.97875 32 6.83711802455357 32 6.82905357142857 4.92467759790887 4.48417864583861 Yes 1.52292183491977 2.34487492558996 C21H23NO5S COc1cc2CC[C@H](NC=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC QWMGUEXZTDFFTR-HNNXBMFYSA-N N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-formamide 23003 Y Y 0.481698113207547 1.01 0.302452830188679 106 6.93823570586253 106 potent 7.189125 7.189125 2.83940652533122 1.99999999999999 Yes 2 3.59456250000002 5.18912500000001 C22H22F3NO5S COc1cc2CC[C@H](NC(=O)C(F)(F)F)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC LNELBQZKXVASLW-AWEZNQCLSA-N 2,2,2-Trifluoro-N-((S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, 2,2,2-Trifluoro-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-2,3,5,6,7,9-hexahydro-benzo[a]heptalen-7-yl)-acetamide, 2,2,2-Trifluoro-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID457078 23048 Y N, Y 0.490392156862745 0.764901960784314 0.313921568627451 102 7.04973529411765 102 potent 7.224875 7.224875 2.73702289572261 2 Yes 2 3.6124375 5.224875 C24H29NO6S CCOCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 FQTHLSCRBAIBIC-KRWDZBQOSA-N 2-Ethoxy-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID468390 22692 N, Y 0.97875 0.885 0.97875 32 5.4161220703125 32 5.365390625 3.15805568336984 2.00790714194867 Yes 2.67213085351791 3.35748348305133 C27H27NO5S COc1cc2CC[C@H](NC(=O)c3ccccc3)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC AHNUEGAJJOXHHL-FQEVSTJZSA-N N-(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-benzamide 22693 Y N, Y 0.495436893203884 0.709029126213592 0.320679611650485 103 6.85464476421637 103 potent 6.95525 6.94354435483871 2.84660766306347 2.30858226294759 Yes 2 3.00770930552556 4.63496209189112 C23H27NO6S CCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 SMEGTTUCKYOLLP-INIZCTEOSA-N (1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-2,3,5,6,7,9-hexahydro-benzo[a]heptalen-7-yl)-carbamic acid ethyl ester, (1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-carbamic acid ethyl ester, (1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-propionylhydroxylamine, SID137022 39544 Y 1.01 1.01 1.01 19 6.83533881578947 19 6.90244117647059 4.47870674238503 4.64250306658264 Yes 1.48679302468431 2.25993810988795 C23H27NO7 CCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 NLHICQCHEWUHCR-INIZCTEOSA-N (1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-carbamic acid ethyl ester 22403 N, Y 0.26 0.8225 0.4475 16 5.23277271205358 16 5.17719553571429 6.11394675117651 6.19264829740188 Yes 0.836022859216205 -1.01545276168759 C23H25NO7 COC1=CC=C2C(=CC1=O)C(CCc3c(C=O)c(OC)c(OC)c(OC)c23)NC(=O)C JUWAUXATKRGHCK-UHFFFAOYSA-N N-(4-Formyl-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID92763847 22653 Y N, Y 0.458979591836735 0.948775510204082 0.27530612244898 98 6.73572636585884 98 potent 7.2265 7.02358621651786 4.27538262672101 4.21123619548802 Yes 1.66782053783709 2.81235002102984 C21H25NO4S CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 RRCKMQLZGKWNPR-HNNXBMFYSA-N (10S)-3,4,5-trimethoxy-10-(methylamino)-14-(methylsulfanyl)tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-13-one, 1,2,3-Trimethoxy-7-methylamino-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one, 1,2,3-Trimethoxy-7-methylamino-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one (Thiodemecolcine), SID130449 22689 Y Y 0.490392156862745 1.01 0.313921568627451 102 7.14670257352941 102 potent 7.233375 7.233375 3.07161614536116 1.99999999999999 Yes 2 3.61668750000002 5.23337500000001 C23H25NO6S COc1cc2CC[C@H](NC(=O)OC=C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC QNPQOSKMAOKAKA-INIZCTEOSA-N (1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-carbamic acid vinyl ester, SID468638 22733 Y N, Y 0.490392156862745 0.725686274509804 0.313921568627451 102 6.17527837009804 102 potent 7.058 7.058 3.70199272995859 1.99999999999999 Yes 2 3.52900000000002 5.05800000000001 C25H31NO6S CCCCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 BJAJYTAHDSJTTM-SFHVURJKSA-N (1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-carbamic acid butyl ester, SID468391 22734 Y 0.951176470588235 1.01 0.951176470588235 17 4.94508639705882 17 5.19871875 3.51274273907195 1.99999999999999 Yes 2.59935937500001 3.19871875000001 C27H27NO6S COc1cc2CC[C@H](NC(=O)Oc3ccccc3)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC DDTYQLGFZVIGEK-FQEVSTJZSA-N (1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-carbamic acid phenyl ester 22942 Y Y 0.460268817204301 1.01 0.417258064516129 744 6.21237940188172 744 mild 6.212 6.21199999999999 2.76174543651849 2.7649120908434 Yes 2.24672604260091 3.44708790915659 C17H14N2 Cc1c2ccncc2c(C)c3c4ccccc4[nH]c13 CTSPAMFJBXKSOY-UHFFFAOYSA-N 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole, 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole (Ellipticine), 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole (ellipticine), 5,11-dimethyl-2H-pyrido[4,3-b]carbazole, 5,11-dimethyl-6H-pyrido[4,3,b]carbazole, 5,11-dimethyl-6H-pyrido[4,3-b]carbazole, Ellipticin, Ellipticine, K00071, SID11111146, SID11111147, SID114695, SID50100236, SID50104008, SID50104009, SID50104010, SID56424143, SID85231031, SID855686, SID90341166, TCMDC-125546, elliptecine, ellipticine ELLIPTECINE 22943 Y Y 0.376197183098592 1.01 0.122676056338028 71 6.20774498134641 71 potent 6.5395 6.20774498134641 4.6829309668446 4.6829309668446 Yes 1.32561103832142 1.52481401450181 C19H17N3O2 CNC(=O)OCc1c2ccncc2c(C)c3c4ccccc4[nH]c13 JEURWCFQOJUTQI-UHFFFAOYSA-N Methyl-carbamic acid 11-methyl-6H-pyrido[4,3-b]carbazol-5-ylmethyl ester, SID485797 23172 Y N, Y 0.16 0.89 0.07 200 6.24922137946429 200 potent 6.651 6.587365625 3.32910077460697 3.31309606062901 No 1.9882809023501 3.27426956437099 C18H16N2O COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1 BKRMCDAOAQWNTG-UHFFFAOYSA-N 9-Methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole, 9-Methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole9-OCH3-E, 9-methoxy ellipticine, 9-methoxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazole, 9-methoxyellipticine, O-methylellipticine, SID113202, SID26666180 453046 N, Y 0.926666666666667 0.801666666666667 0.676666666666667 24 5.38776791914683 24 5.093515625 6.01553488656295 6.18599583849074 Yes 6.47784817128956 0.823394609046927 -1.09248021349074 C32H32O13S COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@H](O[C@H]5[C@H](O)[C@H]4O)c6cccs6)c7cc8OCOc8cc27 NRUKOCRGYNPUPR-QBPJDGROSA-N (5R,5aR)-9-(7,8-Dihydroxy-2-thiophen-2-yl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yloxy)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, (5R,5aR,8aR,9S)-9-(7,8-Dihydroxy-2-thiophen-2-yl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yloxy)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 9-(7,8-Dihydroxy-2-thiophen-2-yl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yloxy)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 9-(7,8-Dihydroxy-2-thiophen-2-yl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yloxy)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one (Teniposide), TENIPOSIDE, Teniposide, teniposide TENIPOSIDE 24432 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.25626041666667 3 5.25626041666667 5.09697855116719 5.09697855116719 Yes 1.03125025226229 0.159281865499477 C26H29NO7 CCC\N=C\C1=Cc2cc3OCOc3cc2C([C@@H]1C(=O)OC)c4cc(OC)c(OC)c(OC)c4 VREQTTLCKHDPGT-UJIYOTOISA-N methyl 7-propyliminomethyl-5-(3,4,5-trimethoxyphenyl)-(5R,6S)-5,6-dihydronaphtho[2,3-d][1,3]dioxole-6-carboxylate 575521 Y 0.676666666666667 1.01 0.676666666666667 6 5.57533333333333 6 5.57533333333333 5.91838543827328 5.91838543827328 Yes 7.6875 0.942036200832497 -0.343052104939946 C25H27NO7 CC\N=C\C1=Cc2cc3OCOc3cc2[C@H]([C@@H]1C(=O)OC)c4cc(OC)c(OC)c(OC)c4 TUWCWNZVKVOXLG-NTQNSXHESA-N (5R,6S)-methyl 7-((ethylimino)methyl)-5-(3,4,5-trimethoxyphenyl)-5,6-dihydronaphtho[2,3-d][1,3]dioxole-6-carboxylate, methyl 7-ethyliminomethyl-5-(3,4,5-trimethoxyphenyl)-(5R,6S)-5,6-dihydronaphtho[2,3-d][1,3]dioxole-6-carboxylate 23397 N, Y 1.01 0.76 0.51 4 6.44133333333333 4 6.44133333333333 5.47361623003992 5.47361623003992 Yes 1.1767966665223 0.96771710329341 C32H33NO10 COC(=O)[C@H]1C(c2cc(OC)c(OC)c(OC)c2)c3cc4OCOc4cc3C=C1\C=N\c5cc(OC)c(OC)c(OC)c5 SQNYMBMUEYMDKQ-PDGYHNFCSA-N methyl 5-(3,4,5-trimethoxyphenyl)-7-(3,4,5-trimethoxyphenyliminomethyl)-(5R,6S)-5,6-dihydronaphtho[2,3-d][1,3]dioxole-6-carboxylate 23950 N, Y 0.51 0.26 0.51 4 6.03553125 4 6.03553125 5.7605871966811 5.7605871966811 Yes 1.04772847696452 0.2749440533189 C25H27NO8 COC(=O)[C@H]1C(c2cc(OC)c(OC)c(OC)c2)c3cc4OCOc4cc3C=C1\C=N\CCO NIUYEPWZNKRDSI-COIDQVADSA-N methyl 7-(2-hydroxyethyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-(5R,6S)-5,6-dihydronaphtho[2,3-d][1,3]dioxole-6-carboxylate 24642 Y Y 0.404904458598726 1.01 0.242484076433121 314 7.54267107882166 314 potent 7.593 7.45832114955357 3.62090491092059 3.67064057666714 Yes 2.03188544173005 3.78768057288643 C16H24O4 C[C@H]1CCC\C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)\C=C\C(=O)O1 KQNZDYYTLMIZCT-KQPMLPITSA-N (+)-brefeldin A, (5E,13E)-(2S,3aR,4R,9S)-2,4-Dihydroxy-9-methyl-1,2,3,3a,4,9,10,11,12,14a-decahydro-8-oxa-cyclopentacyclotridecen-7-one, (5E,13E)-(2S,3aR,4R,9S,14aS)-2,4-Dihydroxy-9-methyl-1,2,3,3a,4,9,10,11,12,14a-decahydro-8-oxa-cyclopentacyclotridecen-7-one, (5E,13E)-(2S,3aR,4R,9S,14aS)-2,4-dihydroxy-9-methyl-1,2,3,3a,4,9,10,11,12,14a-decahydro-8-oxa-cyclopentacyclotridecen-7-one, 2,4-Dihydroxy-9-methyl-1,2,3,3a,4,9,10,11,12,14a-decahydro-8-oxa-cyclopentacyclotridecen-7-one, Brefeldin A, SID105751, SID26751525, SID396903, SID56422115, SID56463468, brefeldin A BREFELDIN A 24580 N, Y 0.0514012738853503 0.0721019108280255 0.0880254777070064 628 5.1812729327798 628 5.18994781428571 4.71696117251285 4.71367666645736 No 1.10104026676618 0.476271147828352 C18H16FN3O CC(C)(C)c1nc2c3ccc(F)cc3c4C(=O)NC=Cc4c2[nH]1 VNDWQCSOSCCWIP-UHFFFAOYSA-N 2-(1,1-Dimethylethyl)-9-fluoro-3,6-dihydro-7H-benz[h]-imidaz[4,5-f]isoquinolin-7-one, 2-tert-Butyl-9-fluoro-3,6-dihydro-1,3,6-triaza-cyclopenta[l]phenanthren-7-one, 2-tert-butyl-9-fluoro-3,6-dihydro-1,3,6-triaza-cyclopenta[l]phenanthren-7-one, 2-tert-butyl-9-fluoro-3H-benzo[h]imidazo[4,5-f]isoquinolin-7(6H)-one, JAK_Inhibitor_I, K00013, SID103905610, SID174006716, pyridone-6 24969 N, Y 0.142352941176471 0.0982352941176471 0.0247058823529412 68 4.29438428965336 68 5.20074795386905 4.00138144772586 3.71190502982796 No 1.40109941177835 1.48884292404109 C31H39FN4O7 CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3 CAYJBRBGZBCZKO-BHGBQCOSSA-N (E)-(S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester, (S)-4-{(2R,5S)-2-(4-Fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester, (S)-4-{(S)-2-((R)-4-Fluoro-benzyl)-6-methyl-5-[((S)-5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester, (S)-ethyl 4-((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-(5-methylisoxazole-3-carboxamido)-4-oxoheptanamido)-5-((S)-2-oxopyrrolidin-3-yl)pent-2-enoate, (S,E)-ethyl 4-((2R,5S)-2-(4-fluorobenzyl)-6-methyl-5-(5-methylisoxazole-3-carboxamido)-4-oxoheptanamido)-5-((S)-2-oxopyrrolidin-3-yl)pent-2-enoate, 4-{2-(4-Fluoro-benzyl)-7-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-octanoylamino}-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester (AG7088), Rupintrivir, rupintrivir RUPINTRIVIR 419508 Y Y 0.983018549747049 1.01 0.871720067453626 593 7.39812500000002 593 potent 7.398125 7.39812500000002 4.31345707360902 4.31463848947348 Yes 1.71465697950115 3.08348651052654 C41H64O13 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C WDJUZGPOPHTGOT-XUDUSOBPSA-N 4-(3-{5-[5-(4,5-Dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy]-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy}-14,16-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, 4-(3-{5-[5-(4,5-Dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy]-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy}-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, 4-(3-{5-[5-(4,5-Dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy]-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy}-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one (digitoxin), DIGITOXIN, Digitoxin, SID11533060, SID144205212, SID144212586, SID170464713, SID26754428, SID26754429, SID29215367, SID73375, digitoxin DIGITOXIN 581814 N, Y 0.896125654450262 0.966806282722513 0.843769633507854 764 5.56687053571428 764 5.56687053571431 3.27530827068801 3.26681753279377 Yes 1.70406534182934 2.30005300292054 C41H64O14 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C LTMHDMANZUZIPE-PUGKRICDSA-N 4-(14-Hydroxy-3-{4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6-methyl-tetrahydro-pyran-2-yloxy]-6-methyl-tetrahydro-pyran-2-yloxy}-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, 4-(3-{5-[5-(4,5-Dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy]-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy}-12,14-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one, 4-(3-{5-[5-(4,5-Dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy]-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy}-12,14-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one (Digoxin), 4-(3-{5-[5-(4,5-Dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy]-4-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy}-12,14-dihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one (digoxin), Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-, DIGOXIN, DIGOXINE, Digoxin, SID11533002, SID144204576, SID144208876, SID144213367, SID17389540, SID26752810, SID49718191, SID50105460, SID56422204, [3H]-Digioxin, [3H]-Digoxin, digoxin DIGOXIN 24537 Y Y 0.928367346938776 1.01 0.193673469387755 98 9.938 98 ultrapotent 9.938 9.938 5.69947886465401 5.69947886465401 Yes 1.74366819072384 4.23852113534599 C32H34N2O12 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(C(O)C(C)O5)N6CCOCC6C#N)c4c(O)c3C(=O)c12)C(=O)CO YIMDLWDNDGKDTJ-WJRCOUIISA-N 4-{3-Hydroxy-2-methyl-6-[3,5,12-trihydroxy-3-(2-hydroxy-acetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-naphthacen-1-yloxy]-tetrahydro-pyran-4-yl}-morpholine-3-carbonitrile, SID464942 25906 N, Y 0.598785046728972 0.95392523364486 0.313738317757009 214 6.08047203076324 214 5.99461309079602 4.9656817634568 4.91552102801546 Yes 1.21952750413036 1.07909206278056 C29H40N2O9 CO[C@H]1C[C@H](C)CC2=C(OC)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]1O)\C)\C)C2=O QTQAWLPCGQOSGP-KSRBKZBZSA-N (S)-Carbamic acid (9S,13S,15S,17R)-13-hydroxy-8,14,19-trimethoxy-4,10,16-trimethyl-12-(R)-methyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, Carbamic acid (4E,6Z,10E)-(8R,9R,12R,13S,14R,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, Carbamic acid (4E,6Z,10E)-(8S,9S,12R,13S,14S,16S)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, Carbamic acid 13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, GA, Geldanamycin, K00074, SID26756833, SID26756834, carbamic acid (4E,6Z,10E)-(8R,9R,12R,13S,14R,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, geldanamycin GELDANAMYCIN 26878 N, Y 0.76 0.76 0.76 4 5.1103203125 4 5.1103203125 6.78112083470964 6.78112083470964 Yes 7.93488464721719 0.753609976442606 -1.67080052220964 C29H24N2O6 CC[C@@]1(OC(=O)CCOc2ccccc2)C(=O)OCC3=C1C=C4N(Cc5cc6ccccc6nc45)C3=O BESRTWJWMUHNHN-LJAQVGFWSA-N 3-Phenoxy-propionic acid (S)-4-ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester 1369890 Y 0.76 1.01 0.51 8 5.197090625 8 5.197090625 4.43178658854683 4.43178658854683 Yes 8.4 1.17268521874022 0.765304036453171 C30H30O9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C4CC5CC4C=C5)c6cc7OCOc7cc26 KNHJFLWXJMMDGD-PRNIEQQGSA-N Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (5S,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester 30698 Y 0.943333333333333 1.01 0.876666666666667 15 7.96762500000005 15 7.96762500000006 5.32997833785741 5.32997833785741 Yes 6.22 1.49487005292463 2.63764666214264 C22H22O8 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24 YJGVMLPVUAXIQN-LGWHJFRWSA-N (5R,5aR,8aR,9S)-9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, Epipodophyllotoxin, epipodophyllotoxin EPIPODOPHYLLOTOXIN 30665 N, Y 0.76 0.26 0.51 4 7.96213001050127 4 7.96213001050127 7.12964951698137 7.12964951698137 Yes 7.72 1.11676317209382 0.8324804935199 C60H60O18 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](OC(=O)C4CC5CC4C=C5)c6cc7OCOc7cc26.COc8cc(cc(OC)c8OC)[C@H]9[C@H]%10[C@H](COC%10=O)[C@@H](OC(=O)C%11CC%12CC%11C=C%12)c%13cc%14OCOc%14cc9%13 NYIGLVQSOLZRLA-LUCWYOPSSA-N Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester; compound with bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester 30805 N, Y 0.76 0.51 0.51 4 6.7331125 4 6.7331125 5.81650041870015 5.81650041870015 Yes 7.27333333333333 1.15758824298421 0.91661208129985 C25H24O9 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](OC(=O)C=C)c4cc5OCOc5cc24 QIYVADSQYOZVJU-UXVKIGTPSA-N Acrylic acid (5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester 30847 Y 0.646363636363636 1.01 0.691818181818182 22 7.96762500000005 22 7.96762500000005 5.49907801945338 5.50876470355471 Yes 6.22 1.44635420620864 2.45886029644534 C22H22O8 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 YJGVMLPVUAXIQN-HAEOHBJNSA-N (5R,5aS,8aR,9R)-9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, PICROPODOPHYLLOTOXIN, Picropodophyllin, Picropodophyllotoxin, SID29216394, picropodophyllotoxin PICROPODOPHYLLOTOXIN 30780 N, Y 0.76 0.26 0.51 4 7.23601167455338 4 7.23601167455338 5.43627682904007 5.43627682904007 Yes 6.33 1.33106019102988 1.79973484551331 C60H60O18 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C4CC5CC4C=C5)c6cc7OCOc7cc26.COc8cc(cc(OC)c8OC)[C@H]9[C@@H]%10[C@H](COC%10=O)[C@@H](OC(=O)C%11CC%12CC%11C=C%12)c%13cc%14OCOc%14cc9%13 NYIGLVQSOLZRLA-HUOIJWEHSA-N Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester; compound with bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester 30829 N, Y 0.76 0.51 0.51 4 6.64509375 4 6.64509375 5.81650041870015 5.81650041870015 Yes 6.67 1.14245564715098 0.82859333129985 C25H24O9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C=C)c4cc5OCOc5cc24 QIYVADSQYOZVJU-ABDYDURRSA-N Acrylic acid (5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester 30701 N, Y 0.76 0.76 0.51 4 5.27636913628808 4 5.27636913628808 5.48783087409851 5.48783087409851 Yes 5.95 0.961467154753532 -0.21146173781043 C60H60O18 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)C4CC5CC4C=C5)c6cc7OCOc7cc26.COc8cc(cc(OC)c8OC)[C@H]9[C@@H]%10[C@H](COC%10=O)[C@H](OC(=O)C%11CC%12CC%11C=C%12)c%13cc%14OCOc%14cc9%13 NYIGLVQSOLZRLA-BAYDZMHGSA-N Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester; compound with bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester 31000 N, Y 0.76 0.51 0.51 4 6.64509375 4 6.64509375 5.81650041870015 5.81650041870015 Yes 6.67 1.14245564715098 0.82859333129985 C25H24O9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)C=C)c4cc5OCOc5cc24 QIYVADSQYOZVJU-RNAPXVLBSA-N Acrylic acid (5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester 30970 N, Y 0.76 0.76 0.51 4 6.7331125 4 6.7331125 5.81650041870015 5.81650041870015 Yes 7.68 1.15758824298421 0.91661208129985 C25H24O9 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](OC(=O)C=C)c4cc5OCOc5cc24 QIYVADSQYOZVJU-RFUDCGQUSA-N Acrylic acid (5S,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester 31223 Y 1.01 1.01 0.676666666666667 3 7.96762500000005 3 7.96762500000005 5.68866079638238 5.68866079638238 Yes 1.40061523883916 2.27896420361767 C22H22O8 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24 YJGVMLPVUAXIQN-BBLUDWJGSA-N (5R,5aS,8aR,9S)-9-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 543816 N, Y 0.51 0.51 0.51 2 5.10690625 2 5.10690625 4.53800764823887 4.53800764823887 Yes 1.12536307689607 0.56889860176113 C23H30ClN5O4 Cl.CCN(CC)CC(O)Cn1nc2c3c(O)ccc(O)c3C(=O)c4c(NCCN)ccc1c24 PSYPWSSANRSUHU-UHFFFAOYSA-N 5-(2-Amino-ethylamino)-2-(3-diethylamino-2-hydroxy-propyl)-7,10-dihydroxy-2H-dibenzo[cd,g]indazol-6-one hydrochloride 543814 N, Y 1.01 0.343333333333333 0.343333333333333 3 6.34181845238095 3 6.34181845238095 4.35702818250024 4.35702818250024 Yes 1.4555376249005 1.98479026988071 C24H32ClN5O4 Cl.CCN(CC)CCn1nc2c3c(O)ccc(O)c3C(=O)c4c(NCCNCCO)ccc1c24 SFUGKIQYSWJEEB-UHFFFAOYSA-N 2-(2-Diethylamino-ethyl)-7,10-dihydroxy-5-[2-(2-hydroxy-ethylamino)-ethylamino]-2H-dibenzo[cd,g]indazol-6-one hydrochloride 543785 N, Y 1.01 0.51 0.51 2 6.21016071428571 2 6.21016071428572 3.84271180474405 3.84271180474405 Yes 1.61608807265195 2.36744890954167 C24H32ClN5O4 Cl.CCN(CC)CCNc1ccc2c3c(nn2CCNCCO)c4c(O)ccc(O)c4C(=O)c13 CFMQMATVECRPDW-UHFFFAOYSA-N 5-(2-Diethylamino-ethylamino)-7,10-dihydroxy-2-[2-(2-hydroxy-ethylamino)-ethyl]-2H-dibenzo[cd,g]indazol-6-one hydrochloride 543866 N, Y 1.01 0.51 0.51 2 5.26288392857143 2 5.26288392857143 4.33811564286955 4.33811564286955 Yes 1.21317280631324 0.92476828570188 C22H29ClN6O3 Cl.CN(C)CCNCCNc1ccc2c3c(nn2CCN)c4c(O)ccc(O)c4C(=O)c13 XDLPCQROABXHJV-UHFFFAOYSA-N 2-(2-Amino-ethyl)-5-[2-(2-dimethylamino-ethylamino)-ethylamino]-7,10-dihydroxy-2H-dibenzo[cd,g]indazol-6-one hydrochloride 33373 N, Y 0.0417848410757946 0.670146699266504 0.0906845965770171 409 5.82696759299686 409 5.74305957512316 3.05949531222822 3.05660463819541 No 1.87890167519794 2.68645493692775 C23H25N5O5 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4 RUZYUOTYCVRMRZ-UHFFFAOYSA-N (+)[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piperazin-1-yl]-(2,3-dihydro-benzo[1,4]dioxin-2-yl)-methanone, (-)[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piperazin-1-yl]-(2,3-dihydro-benzo[1,4]dioxin-2-yl)-methanone, (4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanone, 1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-(1,4-benzodioxan-2-ylcarbonyl)piperazine, DOXAZOSIN, DOXAZOSINE, Doxazosin, SID124883384, SID50105246, SID90341261, [4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piperazin-1-yl]-(2,3-dihydro-benzo[1,4]dioxin-2-yl)-methanone, [4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piperazin-1-yl]-(2,3-dihydro-benzo[1,4]dioxin-2-yl)-methanone (doxazosin), doxazosin DOXAZOSIN 553879 Y Y 0.34695652173913 1.01 0.183913043478261 92 8.19447024456522 92 ultrapotent 8.208875 8.19359375 7.61612300262387 7.61612300262387 Yes 7.954 1.07582214036947 0.577470747376132 C22H26N2O6S3 C[C@H]1NC(=O)C[C@@]2(CC\C(=C\[C@@H](O)C(=O)\C=C\C=C/c3csc1n3)\C)[S+]([O-])SC(=O)[C@]2(C)O ZHTRILQJTPJGNK-FYBAATNNSA-N Leinamycin, SID502732, leinamycin LEINAMYCIN 1590579 N, Y 0.51 0.51 0.51 2 8.74054375 2 8.74054375 3.76094693272457 3.76094693272457 Yes 2.32402740755186 4.97959681727543 C23H28N2O6S3 CSC(=O)[C@](C)(O)[C@]12CC\C(=C\[C@@H](O)C(=O)\C=C\C=C\c3csc(n3)[C@@H](C)N([S+]1[O-])C(=O)C2)\C LYPSXNAAVYKWCH-WWPGRBBTSA-N (R)-2-Hydroxy-2-((7Z,9E,13E)-(2R,12R,17R,20S)-12-hydroxy-2,14-dimethyl-11,19,20-trioxo-4,20-dithia-1,21-diaza-tricyclo[15.2.1.1*3,6*]henicosa-3(21),5,7,9,13-pentaen-17-yl)-thiopropionic acid S-methyl ester 1590576 N, Y 0.51 0.51 0.51 2 7.4872734375 2 7.4872734375 5.73374271888564 5.73374271888564 Yes 1.30582654377543 1.75353071861436 C33H40N2O11S3 COC1(CCOCC1)O[C@@H]2\C=C(/C)\CC[C@@]3(CC(=O)N([C@H](C)c4nc(\C=C\C=C\C2=O)cs4)[S+]3[O-])[C@@](C)(O)C(=O)SCC5=C(C)OC(=O)O5 UABISMOIHMLBEJ-FTMJQJNESA-N 2-Hydroxy-2-[12-(4-methoxy-tetrahydro-pyran-4-yloxy)-2,14-dimethyl-11,19,20-trioxo-4,20-dithia-1,21-diaza-tricyclo[15.2.1.1*3,6*]henicosa-3(21),5,7,9,13-pentaen-17-yl]-thiopropionic acid S-(5-methyl-2-oxo-[1,3]dioxol-4-ylmethyl) ester 397074 N, Y 0.952553191489362 0.186595744680851 0.739787234042553 470 6.98987500000001 470 6.98987500000001 4.73609080888523 4.73901082898234 Yes 1.47496497734339 2.25086417101767 C46H62N4O11 CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC(C)C)CC6)N=C5c4c3C2=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 ATEBXHFBFRCZMA-VXTBVIBXSA-N RIFABUTIN, RIFABUTINE, Rifabutin, SID144204563, SID144207956, rifabutin RIFABUTIN 35874 Y Y 0.945622317596566 1.01 0.0572103004291846 233 5.81471083690987 233 mild 5.8465 5.8465 2.00297328142905 2 No 2 2.92325 3.8465 C27H27N9O6 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cnc2n1 NYQPLPNEESYGNO-UHFFFAOYSA-N N-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid, N-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyl)-phthalamic acid (PT523), SID491028, SID496579 323352 N, Y 0.11 0.481428571428571 0.0385714285714286 70 6.2763 70 5.88140909090909 5.86166362275923 5.83996067513351 No 5.97881070093006 1.00709737926012 0.0414484157755819 C27H21Cl2N3O7 CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n2c3c(Cl)cccc3c4c5C(=O)NC(=O)c5c6c7cccc(Cl)c7[nH]c6c24 QEHOIJJIZXRMAN-QZQSLCQPSA-N (Rebeccamycin)1,11-dichloro-12-(3,4-dihydroxy-6-hydroxymethyl-5-methoxytetrahydro-2H-2-pyranyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione, 1,11-dichloro-12-(3,4-dihydroxy-6-hydroxymethyl-5-methoxytetrahydro-2H-2-pyranyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione, 1,11-dichloro-12-(3,4-dihydroxy-6-hydroxymethyl-5-methoxytetrahydro-2H-2-pyranyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione (rebeccamycin), 1,11-dichloro-12-[3,4-dihydroxy-6-hydroxymethyl-5-methoxy-(2R,3R,4S,5R,6R)-tetrahydro-2H-2-pyranyl]-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione, Rebeccamycin REBECCAMYCIN 192029 N, Y 0.895714285714286 0.624285714285714 0.0385714285714286 140 4.9299559375 140 5.01064082991804 2.48621082475457 2.36972753803857 No 2.11443752477357 2.64091329187947 C23H29N7O6 CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc23 PAOANWZGLPPROA-RQXXJAGISA-N (CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid, (CGS21680) 3-(4-{2-[6-Amino-9-(5-ethylcarbamoylmethyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid, 2-[4-(2-carboxyethyl)-phenethylamino]-5'-N-ethylcarboxamidoadenosine, 2-[4-(2-carboxyethyl)phenethylamino]-5'-N-ethylcarboxamidoadenosine, 2-[6-Amino-9-(5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-5-ethyl-benzoic acid ethyl ester, 2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine, 2-p-(2-carboxyethyl)phenethylamino-5'-N-ethylcarboxamidoadenosine, 3-(4-(2-(6-amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl)-9H-purin-2-ylamino)ethyl)phenyl)propanoic acid, 3-(4-(2-(6-amino-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-2-yl)-9H-purin-2-ylamino)ethyl)phenyl)propanoic acid, 3-(4-{2-[(R)-6-Amino-9-((3R,4S,5S)-5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid, 3-(4-{2-[6-Amino-9-((2R,3R,4S,5S)-5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid, 3-(4-{2-[6-Amino-9-(5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid, 3-(4-{2-[6-Amino-9-(5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-ethyl}-phenyl)-propionic acid (CGS21680), 3-{4-[6-Amino-9-((2R,3R,4S)-5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-phenyl}-propionic acid, 3-{4-[6-Amino-9-(5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-ylamino]-phenyl}-propionic acid, 4-{2-[9-(5-Carbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-6-ethylamino-9H-purin-2-ylamino]-ethyl}-benzoic acid ethyl ester (CGS-21680), SID90341157 CGS-21680 570147 N, Y 0.647245392822503 0.595354025218235 0.159369544131911 2062 8.27082460899613 2062 8.24296427487865 4.46519600922726 4.46118556582787 Yes 1.84770710683248 3.78177870905078 C38H69NO13 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 AGOYDEPGAOXOCK-KCBOHYOISA-N (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione, 11-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-3-ethyl-4,5-dihydroxy-13-(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-2-pyranyloxy)-10-methoxy-4,6,8,10,12,14-hexamethyl-2-oxacyclotetradecane-1,7-dione, 6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione, 6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (Clarithromycin), 6-(4-Dimethylamino-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (Clarithromycine), 6-O-Methylerythromycin, 6-O-methyl-erythromycin A, CLARITHROMYCIN, CLARITHROMYCINE, Claridhromycin, Clarithromycin, Clarythromycin, SID26719890, SID49648843, clarithromycin CLARITHROMYCIN 483327 N, Y 0.76 0.26 0.26 8 8.1555625 8 8.1555625 6.14706276081266 6.14706276081266 Yes 5.98558554476666 1.32674137508266 2.00849973918734 C32H42N8O6S4 CC(C)C[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]3CSSC[C@@H](NC(=O)c4csc1n4)C5=N[C@@H]([C@@H](C)O5)C(=O)N[C@H](CC(C)C)c6nc(cs6)C(=O)N3 FSUFGKVPTHSJKC-OFGHLPPXSA-N Ulithiacyclamide, ulithiacyclamide ULITHIACYCLAMIDE 483987 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 6.80603125 3 6.80603125 5.17348645590487 5.17348645590487 Yes 1.31555988558389 1.63254479409513 C35H50N8O6S2 CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](NC(=O)[C@H]3N=C(O[C@@H]3C)[C@@H](NC(=O)c4csc(n4)[C@H](NC(=O)[C@@H]5COC1=N5)C(C)C)[C@@H](C)CC)C(C)C ZGJIVWQOEHQWLW-SWTUTNCKSA-N Patellamide A, patellamide A PATELLAMIDE A 483988 N, Y 0.76 0.51 0.51 4 6.2553125 4 6.2553125 4.83075571173729 4.83075571173729 Yes 1.29489315404657 1.42455678826271 C38H48N8O6S2 CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]3N=C(O[C@@H]3C)[C@H](CC(C)C)NC(=O)c4csc(n4)[C@@H](Cc5ccccc5)NC(=O)[C@H]6N=C1O[C@@H]6C FDAPKNJHIHKHDM-XGKKPBRYSA-N Patellamide B, patellamide B PATELLAMIDE B 182909 Y N, Y 0.358837209302326 0.963488372093023 0.227054263565891 129 5.68281284606866 129 mild 5.69714285714286 5.6652709359606 4.7773188884687 4.77366707305646 Yes 1.18677545988419 0.891603862904136 C23H32O6 C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C5=CC(=O)OC5 ODJLBQGVINUMMR-HZXDTFASSA-N (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-Trihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthrene-10-carbaldehyde, 3,5,14-Trihydroxy-13-methyl-17-(5-oxo-tetrahydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthrene-10-carbaldehyde (Strophanthidin), SID123094, SID26754177, SID56463072, STROPHANTHIDIN, Strophanthidin, strophanthidin STROPHANTHIDIN 39685 N, Y 1.01 0.933076923076923 0.933076923076923 13 5.06790913461539 13 5.06790913461538 3.37514641773674 4.00492097180506 Yes 1.26542050899227 1.06298816281033 C23H36N4O5S3 COC(=O)CCCCC(CCSS\C(=C(/C)\N(Cc1cnc(C)nc1N)C=O)\CCO)SC(=O)C VJTXQHYNRDGLON-LTGZKZEYSA-N 6-Acetylsulfanyl-8-[2-[(4-amino-2-methyl-pyrimidin-5-ylmethyl)-formyl-amino]-1-(2-hydroxy-ethyl)-propenyldisulfanyl]-octanoic acid methyl ester (ATD), SID170465976 39109 Y N, Y 0.238571428571429 0.938571428571429 0.0671428571428571 70 5.74657142857143 70 potent 6.464 5.74657142857143 2.12651210694204 2.12651210694204 No 2 2.70234597292516 3.62005932162939 C19H18O2 COc1ccc(\C=C\2/CCCc3ccccc3C2=O)cc1 RVHBOFDLRWNNMW-DTQAZKPQSA-N 6-[1-(4-Methoxy-phenyl)-meth-(E)-ylidene]-6,7,8,9-tetrahydro-benzocyclohepten-5-one, SID521608 39360 Y 1.01 1.01 1.01 15 5.5665 15 5.5665 4.24218156523984 4.24218156523984 Yes 1.31217863129941 1.32431843476016 C24H27NO8 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)COC(=O)C DNAPDFFFLMHKOX-KRWDZBQOSA-N Acetic acid (1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-ylcarbamoyl)-methyl ester 39480 Y N, Y 0.398235294117647 0.951176470588235 0.186470588235294 85 5.9145131302521 85 potent 6.841125 6.841125 4.05473157350497 2 Yes 2 3.4205625 4.841125 C27H27NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)c4ccccc4 XTSSXTWGEJTWBM-FQEVSTJZSA-N N-(1,2,3,10-Tetramethoxy-9-oxo-2,3,5,6,7,9-hexahydro-benzo[a]heptalen-7-yl)-benzamide, N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-benzamide, SID91562 39506 Y N, Y 0.412777777777778 0.968333333333333 0.218333333333333 72 5.47310373263889 72 mild 5.466125 5.466125 2.67986224191707 2 Yes 2 2.7330625 3.466125 C21H20F3NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(O)c(OC)c23)NC(=O)C(F)(F)F BXGLTIXFXLUVOH-ZDUSSCGKSA-N 2,2,2-Trifluoro-N-(2-hydroxy-1,3,10-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID460205 39541 Y 1.01 1.01 1.01 15 5.7154375 15 5.7154375 4.74506399638993 4.74506399638993 Yes 1.20450166833331 0.97037350361007 C28H29NO7 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)COc4ccccc4 GQILPBLGDOWLSP-NRFANRHFSA-N 2-Phenoxy-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 39759 N, Y 1.01 0.0688235294117647 1.01 17 5.10208860294118 17 5.14859375 5.97568858627811 5.51150640824463 Yes 0.934153635800595 -0.36291265824463 C30H33NO9 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)c4cc(OC)c(OC)c(OC)c4 YWIKVBNQUVBQEN-FQEVSTJZSA-N 3,4,5-Trimethoxy-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-benzamide, N-(3,4,5-trimethoxybenzoyl)-N-deacetylcolchicine 39792 N, Y 1.01 0.743333333333333 1.01 15 7.03362053571429 15 7.03362053571429 3.46901363859169 3.46901363859169 Yes 2.02755632248529 3.5646068971226 C25H31NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C(C)(C)C ADAQEBBJZRFNQW-KRWDZBQOSA-N 2,2-Dimethyl-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-propionamide 39723 Y 1.01 1.01 1.01 15 6.70624107142857 15 6.70624107142857 5.25044966540251 5.25044966540251 Yes 1.27726985283163 1.45579140602606 C24H29NO6 CCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 XWHJWSRKXWWZRN-KRWDZBQOSA-N N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-butyramide 38120 Y 1.01 1.01 1.01 15 4.95680803571428 15 4.95680803571428 3.06483282512918 3.06483282512918 Yes 1.61731758909407 1.8919752105851 C23H27NO6 CCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=C1C=C(OC)C(=O)C=C3 XBGUVTIHNSUKAL-INIZCTEOSA-N N-(1,2,3,9-Tetramethoxy-10-oxo-5,6,7,10-tetrahydro-benzo[a]heptalen-7-yl)-propionamide 38156 Y 1.01 1.01 1.01 15 5.04621428571428 15 5.04621428571428 5.25044966540251 5.25044966540251 Yes 0.961101354607011 -0.20423537968823 C23H27NO6 CCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 PVLYMGYXGFBEJB-INIZCTEOSA-N N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-propionamide 38158 Y N, Y 0.398235294117647 0.586470588235294 0.186470588235294 85 6.84030879201681 85 potent 6.817375 6.817375 2.37148656468474 2 Yes 2 3.4086875 4.817375 C24H29NO7 CCOCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 RSTAAABJXUCDEQ-KRWDZBQOSA-N 2-Ethoxy-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID464008 39006 N, Y 1.01 0.476666666666667 1.01 15 5.75115625 15 5.75115625 6.32709018287105 6.32709018287105 Yes 0.908973332728805 -0.57593393287105 C28H27N5O6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(Oc4nnnn4c5ccccc5)c(OC)c23)NC(=O)C IGAKVINFHOVEFN-NRFANRHFSA-N N-[1,3,10-Trimethoxy-9-oxo-2-(1-phenyl-1H-tetrazol-5-yloxy)-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl]-acetamide 39291 Y 1.01 1.01 1.01 5 8.11235267857144 5 8.11235267857144 6.75266450549919 6.75266450549919 Yes 8.732 1.20135580139735 1.35968817307225 C38H48F3NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C([C@@H](O)C3=O)C5(C)C)C VJIAXLJJJHGNDC-RHEHXYFESA-N Taxoid analogue 39305 Y 1.01 1.01 1.01 5 6.38954017857144 5 6.38954017857144 9.05152789644133 9.05152789644133 Yes 8.93 0.705907361903346 -2.66198771786989 C40H50F3NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C DEIRDSPEIJXRGX-DKQTWGCLSA-N Taxoid analogue 39345 Y 1.01 1.01 1.01 5 5.5790625 5 5.5790625 7.53026832490219 7.53026832490219 Yes 9.008 0.74088495380043 -1.95120582490219 C44H58F3NO15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C([C@@H](OC(=O)CC(C)(C)C)C3=O)C5(C)C)C KTJJTUOCMGHFDF-ANOKJZMFSA-N Taxoid analogue 39346 Y 1.01 1.01 1.01 5 5.11479464285714 5 5.11479464285714 7.53026832490219 7.53026832490219 Yes 8.768 0.679231392849945 -2.41547368204505 C43H56F3NO15 CCCCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C NWVNBJXMZANPFO-KMRMXSRISA-N Taxoid analogue 40028 Y 1.01 1.01 1.01 5 5.97000000000001 5 5.97000000000001 8.21881421487001 8.21881421487001 Yes 9.162 0.726382157318838 -2.24881421487 C41H52F3NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C DORRHEDNGFVJQI-NTOLQMFISA-N Taxoid analogue 40029 Y 1.01 1.01 1.01 5 6.16693750000001 5 6.16693750000001 8.02604615344207 8.02604615344207 Yes 8.964 0.768365566569193 -1.85910865344206 C43H55F3N2O16 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C([C@@H](OC(=O)N6CCOCC6)C3=O)C5(C)C)C CRSXMISJOHRDBP-XQOUEHFMSA-N Taxoid analogue 40030 Y 1.01 1.01 1.01 5 5.90900000000001 5 5.90900000000001 9.09426388888889 9.09426388888889 Yes 9.14 0.649750224118684 -3.18526388888888 C40H50F3NO16 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C ZAGVTFRBJISCLW-ALNQWSAGSA-N Taxoid analogue 40518 Y 1.01 1.01 1.01 5 5.99635714285715 5 5.99635714285715 8.51075094503426 8.51075094503426 Yes 9.04 0.704562638665372 -2.51439380217711 C42H52F3NO15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C([C@@H](OC(=O)C6CC6)C3=O)C5(C)C)C PMTKGMUYSHIQSY-DXEPEHEDSA-N Taxoid analogue 40519 Y 1.01 1.01 1.01 5 6.38954017857144 5 6.38954017857144 8.44632532598112 8.44632532598112 Yes 9.122 0.756487576782893 -2.05678514740968 C41H53F3N2O15 CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C SUUYNWYNPXURTO-BRKAOKFASA-N Taxoid analogue 823586 Y N, Y 0.229047619047619 0.829047619047619 0.0385714285714286 105 5.04001096938776 105 potent 6.337 6.00017362244898 2.25246864128787 2.19391412848062 No 2 2.73491726251125 3.80625949396836 C10H12N4O4 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cncnc23 MRWXACSTFXYYMV-FDDDBJFASA-N (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)tetrahydrofuran-3,4-diol, 2-Hydroxymethyl-5-purin-9-yl-tetrahydro-furan-3,4-diol, Nebularine, SID110786, SID26753558, SID50106200, SID50106201, SID90340794, nebularine, purine-9-beta-D-ribofuranoside NEBULARINE 40776 N, Y 0.126883116883117 0.178831168831169 0.308701298701299 77 5.68842606679036 77 5.12277836134454 4.42631213171866 4.43528264365445 Yes 1.15500606678893 0.687495717690095 C28H59N2O6P CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)([O-])OCC[N+](C)(C)C)OCC QUVZKDZYEOYGKV-UHFFFAOYSA-N ()-3-Octadecanamido-2-ethoxypropan-1-ol phosphocholine, SID492066, SID50106261, SID50111058, SID85231034, SID90341797, rac-2-Ethoxy-3-octadecanamido-1-propylphosphocholine, {2-[(2-Ethoxy-3-octadecanoylamino-propoxy)-hydroxy-phosphoryloxy]-ethyl}-trimethyl-ammonium 41942 Y 0.66 1.01 0.41 20 7.51586562500002 20 7.36338392857144 6.12470126777915 6.26250142635143 Yes 5.98377430823232 1.17578958107502 1.10088250222001 C21H21NO7 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](N)c4cc5OCOc5cc24 WZTRSUUEQXXWCN-JHQYFNNDSA-N (5R,5aR,8aS,9S)-9-Amino-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, (5R,5aR,8aS,9S)-9-amino-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 4'-Demethyl-4beta-amino-4-desoxypodophyllotoxin, 4beta-amino-4'-O-demethyl-4-desoxypodophyllotoxin, 9-Amino-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 41959 N, Y 0.676666666666667 0.76 0.26 12 7.11417447916667 12 7.3319140625 5.97352665289669 5.90625134661996 Yes 5.94394958320545 1.24138199209824 1.42566271588004 C28H24N2O7 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc(cc4)C#N)c5cc6OCOc6cc25 DSVDQMLQXBKSBA-QNMIOERPSA-N 4-[(5S,5aS,8aR,9R)-9-(4-Hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-ylamino]-benzonitrile, 4-[9-(4-Hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-ylamino]-benzonitrile 41248 N, Y 0.799473684210526 0.904736842105263 0.536315789473684 19 6.8750855263158 19 6.14196875 6.59687839117548 6.73754425984288 Yes 7.09906028522051 0.911603473480296 -0.59557550984288 C21H20O8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 YVCVYCSAAZQOJI-BTINSWFASA-N (5R,5aR,8aR)-9-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, (5R,5aR,8aR,9R)-9-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 4'-Demethyl-Podophyllotoxin, 4'-Demethylpodophyllotoxin, 4'-demethylpodophyllotoxin, 4-demethyl-podophyllotoxin 41730 N, Y 0.343333333333333 0.939824561403509 0.202982456140351 57 7.02695942982457 57 6.92065277777778 5.76119514385062 5.76046633025293 Yes 5.69569362033919 1.20140495248306 1.16018644752485 C21H20O8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc24 YVCVYCSAAZQOJI-JHQYFNNDSA-N (5R,5aR,8aR,9S)-9-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 4'-DEMETHYLEPIPODOPHYLLOTOXIN, 4'-Demethyl-epipodophyllotoxin, 4'-Demethylepipodophyllotoxin, 4'-demethylepipodophyllotoxin, 9-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, SID144206747 4'-DEMETHYLEPIPODOPHYLLOTOXIN 42313 Y 1.01 1.01 0.843333333333333 6 5.1453005952381 6 5.1453005952381 4.20214069649706 4.20214069649706 Yes 6.06075270886418 1.2244474820958 0.943159898741037 C24H24O10 CCOC(=O)[C@H]1[C@@H]2COC(=O)O[C@H]2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(O)c(OC)c5 WUEFUBQASMZCEB-IVENEQQZSA-N (4aR,5R,6R,11bR)-6-(4-Hydroxy-3,5-dimethoxy-phenyl)-2-oxo-4a,5,6,11b-tetrahydro-4H-1,3,8,10-tetraoxa-cyclopenta[b]phenanthrene-5-carboxylic acid ethyl ester 42387 N, Y 1.01 0.676666666666667 0.843333333333333 6 5.49096279761905 6 5.49096279761905 5.7739875136191 5.7739875136191 Yes 6.0531264604374 0.95098279735928 -0.283024716000052 C23H22O10 COC(=O)[C@H]1[C@@H]2COC(=O)O[C@H]2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(O)c(OC)c5 FJAFXWPHXGARFM-UXOGBEFXSA-N (4aR,5R,6R,11bR)-6-(4-Hydroxy-3,5-dimethoxy-phenyl)-2-oxo-4a,5,6,11b-tetrahydro-4H-1,3,8,10-tetraoxa-cyclopenta[b]phenanthrene-5-carboxylic acid methyl ester 41829 N, Y 1.01 0.176666666666667 0.843333333333333 6 6.34162053571429 6 6.34162053571429 3.44335304407465 3.44335304407465 Yes 4.76643324320308 1.84169919684158 2.89826749163964 C24H24O10 COC(=O)[C@H]1[C@@H]2COC(=O)O[C@H]2c3cc4OCOc4cc3C1c5cc(OC)c(OC)c(OC)c5 CTCJCCNZNTZNQU-SYLGYHELSA-N (4aR,5R,11bR)-2-Oxo-6-(3,4,5-trimethoxy-phenyl)-4a,5,6,11b-tetrahydro-4H-1,3,8,10-tetraoxa-cyclopenta[b]phenanthrene-5-carboxylic acid methyl ester 42486 N, Y 0.565555555555556 0.898888888888889 0.565555555555556 18 6.22840302579365 18 6.22840302579365 5.66874237383843 5.66874237383843 Yes 5.7871785027352 1.09872748046164 0.559660651955221 C23H26O9 CCOC(=O)[C@H]1[C@H](CO)[C@@H](O)c2cc3OCOc3cc2[C@H]1c4cc(OC)c(O)c(OC)c4 DQKCMIBTTHQHCM-MGNXDGSBSA-N (5R,6R,7R,8R)-8-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-7-hydroxymethyl-5,6,7,8-tetrahydro-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid ethyl ester 41768 N, Y 0.61 0.56 0.56 20 5.35105357142857 20 5.35105357142857 5.52711820545526 5.52711820545526 Yes 6.57104129806941 0.96814531054304 -0.176064634026689 C22H24O9 COC(=O)[C@H]1[C@H](CO)[C@@H](O)c2cc3OCOc3cc2[C@H]1c4cc(OC)c(O)c(OC)c4 KVRNAQCPAOLAEP-XVVDYKMHSA-N (5R,6R,7R,8R)-8-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-7-hydroxymethyl-5,6,7,8-tetrahydro-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid methyl ester 41870 Y 0.61 1.01 0.56 20 6.45328125 20 6.45328125 5.11700518731541 5.11700518731541 Yes 7.59583118637149 1.26114416807649 1.33627606268459 C23H26O9 COC(=O)[C@H]1[C@H](CO)[C@@H](O)c2cc3OCOc3cc2[C@H]1c4cc(OC)c(OC)c(OC)c4 HBBWXDGEOJRBFR-MGNXDGSBSA-N (5R,6R,7R,8R)-8-Hydroxy-7-hydroxymethyl-5-(3,4,5-trimethoxy-phenyl)-5,6,7,8-tetrahydro-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid methyl ester 42098 Y N, Y 0.219302325581395 0.951860465116279 0.0681395348837209 86 4.50355218369325 86 mild 6.27414285714286 6.07553039434524 4.33079064691593 4.38741210721191 No 1.38476401256186 1.68811828713333 C19H13Cl2N3O2 OCCN1N=C(C(=C(C#N)C1=O)c2ccc(Cl)cc2)c3ccc(Cl)cc3 XYKMDIKOEHWYBP-UHFFFAOYSA-N 5,6-Bis-(4-chloro-phenyl)-2-(2-hydroxy-ethyl)-3-oxo-2,3-dihydro-pyridazine-4-carbonitrile, SID463551, SID92763863 42078 Y N, Y 0.21253164556962 0.31379746835443 0.0859493670886076 79 3.94022153782399 79 mild 5.3605 5.01900181878307 2.62458596099237 2.35585069444444 No 2 2.13044138604321 2.66315112433863 C19H13F2N3O2 OCCN1N=C(C(=C(C#N)C1=O)c2ccc(F)cc2)c3ccc(F)cc3 ZTJLBJCCZJQZSD-UHFFFAOYSA-N 5,6-Bis-(4-fluoro-phenyl)-2-(2-hydroxy-ethyl)-3-oxo-2,3-dihydro-pyridazine-4-carbonitrile, SID465894, SID92763914 43837 N, Y 1.01 0.61 0.81 5 6.8463 5 6.8463 6.06989770806233 6.06989770806233 Yes 6.29 1.12791027613306 0.776402291937671 C45H49NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)[C@@H](OC(=O)[C@@H](O)C(NC(=O)c6ccccc6)c7ccccc7)[C@H](O)C(=C([C@@H](O)C3=O)C5(C)C)C XBKPQMZCVFFTEQ-YFJJNUSYSA-N 10-deacetyl-pseudo-paclitaxel 43838 Y 1.01 1.01 0.81 5 5.98188839285715 5 5.98188839285715 7.42906571021837 7.42906571021837 Yes 8.128 0.805200630360465 -1.44717731736122 C44H51NO16 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C([C@@H](O)C3=O)C6(C)C)C JRXJHMSKXWRYCH-GVRICTGLSA-N 14-hydroxydocetaxel-1,14-carbonate 43880 Y 1.01 1.01 0.81 5 5.31175892857143 5 5.31175892857143 6.711064374729 6.711064374729 Yes 7.1 0.791492769548336 -1.39930544615757 C43H53NO15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)[C@@H](OC(=O)[C@@H](O)C(NC(=O)OC(C)(C)C)c6ccccc6)[C@H](O)C(=C([C@@H](O)C3=O)C5(C)C)C JDBIXWFGDCZUAS-VEKXHMFPSA-N pseudo-docetaxel 43881 N, Y 1.01 0.61 0.81 5 7.48271875 5 7.48271875 7.52146950040191 7.52146950040191 Yes 7.208 0.994847981448328 -0.0387507504019089 C46H47NO15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C([C@@H](O)C3=O)C6(C)C)C YCCPTADGYCNDKK-QFYIQCGLSA-N 14beta-hydroxypaclitaxel-1,14-carbonate 44378 Y N, Y 0.359397590361446 0.56421686746988 0.142530120481928 83 3.57829514934739 83 potent 7.309875 7.20464166666666 3.98740917554564 3.98740917554564 Yes 1.80684784266736 3.21723249112102 C14H20N4S C\C(=N/NC(=S)N1CCCCCC1)\c2ccccn2 LYIUREYWAKPINL-FOWTUZBSSA-N 2-acetylpyridinehexamethyleneimine-thiosemicarbazone, Azepane-1-carbothioic acid (1-pyridin-2-yl-ethylidene)-hydrazide, N'-[(1E)-1-pyridin-2-ylethylidene]azepane-1-carbothiohydrazide, SID131404674, SID456608 45538 N, Y 0.91 0.11 0.21 10 5.4474 10 5.69009375 5.23558492294751 5.23558492294751 Yes 1.08681147068408 0.45450882705249 C30H26FNO9 COc1cc(cc(OC)c1O)[C@@H]2c3cc4OCOc4cc3[C@@H](Nc5ccc6C(=O)CCOc6c5)[C@H]7COC(=O)[C@]27F OBHZTRLZGIAJFQ-WLWSRZNMSA-N 5a-Fluoro-5-(4-hydroxy-3,5-dimethoxy-phenyl)-9-(4-oxo-chroman-7-ylamino)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 45202 N, Y 0.646363636363636 0.828181818181818 0.191818181818182 11 5.70261250000002 11 6.15025000000002 5.36851700643266 5.36851700643266 Yes 1.14561432750063 0.78173299356736 C21H19FO8 COc1cc(cc(OC)c1O)[C@@H]2c3cc4OCOc4cc3[C@@H](O)[C@H]5COC(=O)[C@]25F UWVNURSSFXQFDE-CNZTYRRKSA-N 5a-Fluoro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 44859 N, Y 0.646363636363636 0.464545454545455 0.191818181818182 11 6.01860227272727 11 6.41528125 4.73957750995269 4.73957750995269 Yes 1.35355550922598 1.67570374004731 C27H25FN2O7 COc1cc(cc(OC)c1O)[C@@H]2c3cc4OCOc4cc3[C@@H](Nc5ccc(N)cc5)[C@H]6COC(=O)[C@]26F HIKKLXZJSMMMKP-UKLCIFCESA-N 9-(4-Amino-phenylamino)-5a-fluoro-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 45524 Y 0.676666666666667 1.01 0.676666666666667 3 5.18328125 3 5.18328125 3.99540355428145 3.99540355428145 Yes 1.29731106747543 1.18787769571855 C26H28N4O6 O=C(CN1CCOCC1)Nc2ccc3C(=O)c4cc(NC(=O)CN5CCOCC5)ccc4C(=O)c3c2 RDUDGLRJNZMVNR-UHFFFAOYSA-N 2-Morpholin-4-yl-N-[6-(2-morpholin-4-yl-acetylamino)-9,10-dioxo-9,10-dihydro-anthracen-2-yl]-acetamide 45278 Y 1.01 1.01 1.01 5 8.11235267857144 5 8.11235267857144 6.55003057581027 6.55003057581027 Yes 6.91781494028762 1.23852134500424 1.56232210276117 C42H51NO14 CC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)[C@@H](O)[C@H](OC(=O)C)C(=C1C)C2(C)C)c6ccccc6 MDDAIGLMLBDLAK-BGJXRUNNSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 45279 Y 1.01 1.01 1.01 5 7.17263392857144 5 7.17263392857144 7.46861976000641 7.46861976000641 Yes 8.54380720205249 0.960369406805266 -0.29598583143497 C46H59NO14 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)CC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C RMHOPTXRRMRNCV-BPJJZMMCSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-(3,3-dimethylbutanamido)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 44861 N, Y 1.01 0.61 1.01 5 6.22976339285715 5 6.22976339285715 7.91884990868091 7.91884990868091 Yes 8.44549497995796 0.786700526553467 -1.68908651582376 C48H55NO15 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCc6ccccc6)c7ccccc7)C(=C1C5(C)C)C BLXHTKDQWXVZLP-LRMJVJFHSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 45051 Y 1.01 1.01 1.01 4 6.16693750000001 4 6.16693750000001 7.67103659695122 7.67103659695122 Yes 0.803924922278561 -1.50409909695121 C43H53NO15 CCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)[C@@H](O)[C@H](OC(=O)C)C(=C1C)C2(C)C)c6ccccc6 NIIQCWYGABAAJL-VMOLZUGRSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-[(ethoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 45052 Y 1.01 1.01 1.01 4 5.909 4 5.909 7.88491052950005 7.88491052950005 Yes 0.749406093815838 -1.97591052950005 C45H57NO15 CC(C)COC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)[C@@H](O)[C@H](OC(=O)C)C(=C1C)C2(C)C)c6ccccc6 FCXPAMIRSWGSOX-KDWYFZBRSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-1,9,11-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-{[(2-methylpropoxy)carbonyl]amino}-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 1548701 Y 1.01 1.01 1.01 4 5.60034375 4 5.60034375 6.90533268160036 6.90533268160036 Yes 0.811017225125507 -1.30498893160036 C51H63NO15 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC67CC8CC(CC(C8)C6)C7)c9ccccc9)C(=C1C5(C)C)C JWBDSUXINFAJCR-NTVSOSJSSA-N 9(R)-dihydrotaxol analogue 45010 Y 1.01 1.01 1.01 4 5.05379464285715 4 5.05379464285715 7.85985419816356 7.85985419816356 Yes 0.642988345004919 -2.80605955530641 C46H59NO15 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C GJMADLRYJHUHAP-VLOJTDBXSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(2,2-dimethylpropoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 45017 Y 1.01 1.01 1.01 4 6.38954017857144 4 6.38954017857144 7.71332885881557 7.71332885881557 Yes 0.828376476035872 -1.32378868024413 C44H55NO15 CC(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)[C@@H](O)[C@H](OC(=O)C)C(=C1C)C2(C)C)c6ccccc6 XRZMHULAYBYPLZ-MWVRWGBZSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-1,9,11-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-{[(propan-2-yloxy)carbonyl]amino}propanoyl]oxy}-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 45018 Y 1.01 1.01 1.01 4 5.05379464285715 4 5.05379464285715 7.84600848419701 7.84600848419701 Yes 0.644123015293218 -2.79221384133986 C46H59NO15 CCC(C)(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)[C@@H](O)[C@H](OC(=O)C)C(=C1C)C2(C)C)c6ccccc6 AMJUYXAFCRAQKG-VLOJTDBXSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-1,9,11-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-({[(2-methylbutan-2-yl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 45019 N, Y 1.01 0.26 1.01 4 5.90900000000001 4 5.90900000000001 7.83216277023046 7.83216277023046 Yes 0.754453166175215 -1.92316277023045 C45H57NO15 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C HFYKTKKJZSYJNH-RPBCVKJLSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 15-((2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoxy)-1,9,11-trihydroxy-10,14,17,17-tetramethyl-12-methylcarbonyloxy-2-phenylcarbonyloxy-(1S,2S,3R,4S,7R,9S,10S,11R,12R)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl acetate, 2-benzyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-amino-2-hydroxy-3-phenyl-(2R)-propanoate, 9(R)-dihydrotaxol analogue 45020 Y 1.01 1.01 1.01 4 5.29665625 4 5.29665625 6.787814374729 6.787814374729 Yes 0.780318370183991 -1.491158124729 C45H58N2O14 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C KFMUYMMQEYWONY-RPBCVKJLSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-[(tert-butylcarbamoyl)amino]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 45813 Y 1.01 1.01 1.01 4 7.56357142857144 4 7.56357142857144 7.37650435341483 7.37650435341483 Yes 1.02535985423367 0.187067075156611 C45H57NO14 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)c6ccccc6)C(=C1C5(C)C)C HPRXRABFSMVGNK-RPBCVKJLSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-(2,2-dimethylpropanamido)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 45744 Y 1.01 1.01 1.01 4 7.55221875000001 4 7.55221875000001 6.08023031329249 6.08023031329249 Yes 1.24209419065746 1.47198843670752 C45H51NO15 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6occc6)c7ccccc7)C(=C1C5(C)C)C HCWLQRQXQAYGAC-KDWYFZBRSA-N 9(R)-dihydrotaxol analogue 45745 Y 1.01 1.01 1.01 4 5.77779464285714 4 5.77779464285714 7.15939447265261 7.15939447265261 Yes 0.807022809670162 -1.38159982979547 C54H59NO15 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(OCc7ccccc7)cc6)c8ccccc8)C(=C1C5(C)C)C VBKFQHKCVXQRBH-OMKZXRAJSA-N 9(R)-dihydrotaxol analogue 45746 Y 1.01 1.01 1.01 5 6.49905357142858 5 6.49905357142858 7.21638066470831 7.21638066470831 Yes 8.39479272604285 0.900597387165589 -0.71732709327973 C48H55NO14 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(C)cc6)c7ccccc7)C(=C1C5(C)C)C LAIVIXWYJPOESI-LRMJVJFHSA-N (1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,12-bis(acetyloxy)-1,9,11-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-[(4-methylphenyl)formamido]-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 9(R)-dihydrotaxol analogue 46135 Y 1.01 1.01 1.01 4 6.21659375 4 6.21659375 4.18193075408255 4.18193075408255 Yes 1.48653674954592 2.03466299591745 C47H53NO15 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(O)cc6)c7ccccc7)C(=C1C5(C)C)C FGTVEMAKHGUDHO-UWNPAEFKSA-N 9(R)-dihydrotaxol analogue 47053 N, Y 0.127647058823529 0.539411764705882 0.186470588235294 17 5.70521507352941 17 5.62876116071428 4.20567897177825 4.16211632132089 Yes 1.35237958917206 1.46664483939339 C20H23NO4S COc1cc2CCC(N)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC NUNCOHUMTCDISK-UHFFFAOYSA-N 7-Amino-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one, SID92763396 1359389 Y 1.01 1.01 1.01 2 7.90581919642858 2 7.90581919642858 5.19773873521018 5.19773873521018 Yes 1.52101127031905 2.7080804612184 C27H45NO8 C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@@H](CC[N+](=O)[O-])CC[C@]45O)C2)[C@H](O)[C@H](O)[C@H]1O QRGJTLPIYAQSBZ-DHWVLYFLSA-N 2-[(3S,5R,10S,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-17-(2-nitro-ethyl)-hexadecahydro-cyclopenta[a]phenanthren-3-yloxy]-6-methyl-tetrahydro-pyran-3,4,5-triol 1359432 Y 1.01 1.01 1.01 2 7.02778794642858 2 7.02778794642857 5.56749155839831 5.56749155839831 Yes 1.26228982526744 1.46029638803026 C28H44O8 C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)\C=C\C(=O)O)C2)[C@H](O)[C@H](O)[C@H]1O MZDBIEDZOXKPKW-XNBGPIFASA-N (E)-3-[(3S,5R,10S,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-acrylic acid 1359385 N, Y 1.01 0.51 1.01 2 5.11258482142858 2 5.11258482142858 6.76907641569846 6.76907641569846 Yes 0.75528543444594 -1.65649159426988 C27H45NO9 C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@@H](CC[C@]45O)C(O)C[N+](=O)[O-])C2)[C@H](O)[C@H](O)[C@H]1O BGEAHUBWHARRCM-RBMLXQFFSA-N 2-[(3S,5R,10S,13R,14S,17R)-14-Hydroxy-17-(1-hydroxy-2-nitro-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yloxy]-6-methyl-tetrahydro-pyran-3,4,5-triol 1359380 N, Y 1.01 0.51 1.01 2 5.85725 2 5.85725 5.09471762793148 5.09471762793148 Yes 1.1496711746865 0.762532372068519 C28H47NO9 COC(C[N+](=O)[O-])[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O NZPPFWNGXFPUDB-FFDXZMNMSA-N 2-[(3S,5R,10S,13R,14S,17S)-14-Hydroxy-17-(1-methoxy-2-nitro-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yloxy]-6-methyl-tetrahydro-pyran-3,4,5-triol 48302 Y N, Y 0.243644859813084 0.907196261682243 0.159532710280374 107 5.97281766939252 107 potent 6.68475 6.47773147865854 3.69198320745217 3.70877535395243 Yes 1.74659580601323 2.76895612470611 C14H12N2O4 Oc1ccccc1C(=O)NNC(=O)c2ccccc2O UORSDGBOJHYJLV-UHFFFAOYSA-N 2-Hydroxy-benzoic acid N'-(2-hydroxy-benzoyl)-hydrazide, 2-hydroxybenzoic acid 2-(2-hydroxybenzoyl)hydrazide, SID477835, SID92763812 49257 Y N, Y 0.328181818181818 0.888787878787879 0.100909090909091 66 5.93345833333333 66 potent 6.7 5.93345833333333 2.65018061746026 2.65018061746026 Yes 2.23888828340293 3.28327771587307 C16H11NO2S COc1ccc(cc1)c2csc3C(=O)c4cccn4c23 STBQKICVQXGVLM-UHFFFAOYSA-N 3-(4-Methoxy-phenyl)-thieno[2,3-b]pyrrolizin-8-one, 3-(4-methoxyphenyl)-8H-thieno[2,3-b]pyrrolizin-8-one, SID516573 49302 N, Y 0.438571428571429 0.295714285714286 0.152857142857143 7 3.53515816326531 7 5.58203571428571 4.53171902223323 4.94607736311158 Yes 1.12857832671951 0.63595835117413 C17H13NO3S COc1ccc(cc1OC)c2csc3C(=O)c4cccn4c23 JVGRPRWJAOKUME-UHFFFAOYSA-N 3-(3,4-Dimethoxy-phenyl)-thieno[2,3-b]pyrrolizin-8-one 48398 Y Y 0.486190476190476 1.01 0.375079365079365 126 5.937104502965 126 mild 5.482125 5.85760219332298 4.91359986506038 5.12715480225295 Yes 1.14246642031348 0.730447391070032 C18H20O5 COc1ccc(\C=C\c2cc(OC)c(OC)c(OC)c2)cc1O HVXBOLULGPECHP-AATRIKPKSA-N (E)-2-(3'-Hydroxy-4'-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethene, (E)-3'-Hydroxy-3,4,5,4'-tetramethoxystilbene, (E)-5-(3,4,5-trimethoxystyryl)-2-methoxyphenol, 2-Methoxy-5-[(E)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol, 2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol, 2-methoxy-5-(3,4,5-trimethoxystyryl)phenol, 2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]phenol, E-Combretastatin A-4, SID485522, trans-2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenol, trans-combretastatin A-4 E-COMBRETASTATIN A-4 48400 Y N, Y 0.549007092198582 0.995815602836879 0.392978723404255 141 6.81809044611196 141 potent 7.036375 6.1279181547619 4.47691483439628 4.4884767494023 Yes 1.36525563056062 1.6394414053596 C18H20O6 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)c(O)c1O YUSYSJSHVJULID-WAYWQWQTSA-N (Z)-2',3'-dihydroxy-3,4,4',5-tetramethoxystilbene, (Z)-3-(3,4,5-trimethoxystyryl)-6-methoxybenzene-1,2-diol, (Z)-3-methoxy-6-(3,4,5-trimethoxystyryl)benzene-1,2-diol, 3-Methoxy-6-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-benzene-1,2-diol, 3-Methoxy-6-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-benzene-1,2-diol, 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]benzene-1,2-diol, Combretastatin A-1, SID483048, combretastatin A-1, combretastatins A-1 COMBRETASTATIN A-1 48435 N, Y 0.848709677419355 0.171290322580645 0.945483870967742 31 3.61380216733871 31 5.09410888671875 5.17139779341735 5.49441822963831 Yes 0.927142542451503 -0.40030934291956 C18H22O7 COc1ccc(cc1O)[C@@H](O)[C@H](O)c2cc(OC)c(OC)c(OC)c2 GNUFQAYMLAQRQN-IAGOWNOFSA-N (1R,2R)-1-(3-Hydroxy-4-methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-ethane-1,2-diol, 5-((1R,2R)-1,2-dihydroxy-2-(3,4,5-trimethoxyphenyl)ethyl)-2-methoxyphenol 49127 N, Y 0.880967741935484 0.300322580645161 0.945483870967742 31 3.90187301987327 31 5.09410888671875 5.14001940881188 5.49441822963831 Yes 0.927142542451503 -0.40030934291956 C18H22O7 COc1ccc(cc1O)[C@H](O)[C@@H](O)c2cc(OC)c(OC)c(OC)c2 GNUFQAYMLAQRQN-IRXDYDNUSA-N (1S,2S)-1-(3-Hydroxy-4-methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-ethane-1,2-diol, 5-((1S,2S)-1,2-dihydroxy-2-(3,4,5-trimethoxyphenyl)ethyl)-2-methoxyphenol 50640 N, Y 0.383333333333333 0.636666666666667 0.21 75 5.22541925 75 5.19871875 3.5495226821625 2 Yes 2.599359375 3.19871875 C28H28N2O4S COc1cc2CC[C@H](NCc3cccc(c3)C#N)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC SKBSXMPUTODDQR-QFIPXVFZSA-N 3-[(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-ylamino)-methyl]-benzonitrile, SID504167 50153 N, Y 0.393561643835616 0.982602739726027 0.215479452054795 73 5.63924837328767 73 5.05778125 3.80539890506218 2.82787487599263 Yes 1.78854492217398 2.22990637400737 C30H33NO8S COc1cc(cc(OC)c1OC)C(=O)N[C@H]2CCc3cc(OC)c(OC)c(OC)c3C4=CC=C(SC)C(=O)C=C24 YLEQOBFRJJEUHL-FQEVSTJZSA-N 3,4,5-Trimethoxy-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-benzamide, SID504150 50078 N, Y 0.393561643835616 0.448356164383562 0.215479452054795 73 5.01857491438356 73 5.36315625 4.66189947933086 2.82787487599263 Yes 1.89653237331353 2.53528137400737 C29H29NO7S COc1cc2CC[C@H](NC(=O)c3ccc(OC(=O)C)cc3)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC SGYHIXFRQZKXIO-QFIPXVFZSA-N Acetic acid 4-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-ylcarbamoyl)-phenyl ester, SID501105 50908 Y 0.401891891891892 1.01 0.226216216216216 74 5.93435008445946 74 7.406029296875 3.95188143962956 3.19942274852419 Yes 2.3148017248709 4.20660654835081 C28H26N2O5S COc1cc2CC[C@H](NC(=O)c3ccc(cc3)C#N)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC BJBKMILMAFQOJV-NRFANRHFSA-N 4-Cyano-N-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-benzamide, SID504152 50219 N, Y 0.391578947368421 0.681052631578947 0.220526315789474 76 5.143609375 76 5.1196875 3.60386417290081 2.85351140558095 Yes 1.79417103081727 2.26617609441905 C28H28N2O4S COc1cc2CC[C@H](NCc3ccc(cc3)C#N)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC PEHBKWRZINGKCK-QFIPXVFZSA-N 4-[(1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-ylamino)-methyl]-benzonitrile, SID504163 51929 Y Y 0.43 1.01 0.22 100 7.97009666220238 100 ultrapotent 8 6.7539720734127 7.60690695418107 7.60690695418107 Yes 8.88583333333333 0.887873627756212 -0.85293488076837 C25H24ClN3O4 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(N)c5ccccc45 BMQWJFCUALXVCK-UHFFFAOYSA-N (5-Amino-1-chloromethyl-1,2-dihydro-benzo[e]indol-3-yl)-(5,6,7-trimethoxy-1H-indol-2-yl)-methanone, (5-amino-1-(chloromethyl)-1H-benzo[e]indol-3(2H)-yl)(5,6,7-trimethoxy-1H-indol-2-yl)methanone, SID523022 52696 Y N, Y 0.286923076923077 0.61 0.0869230769230769 65 8.27033563415751 65 ultrapotent 8.4985 6.8676287202381 4.99712607567386 4.99712607567386 No 1.37431567990047 1.87050264456424 C26H26ClN3O4 CNc1cc2N(CC(CCl)c2c3ccccc13)C(=O)c4cc5cc(OC)c(OC)c(OC)c5[nH]4 DRTNXALIYSNZIV-UHFFFAOYSA-N (1-Chloromethyl-5-methylamino-1,2-dihydro-benzo[e]indol-3-yl)-(5,6,7-trimethoxy-1H-indol-2-yl)-methanone, SID524054 52727 Y 1.01 1.01 1.01 4 5.52478125 4 5.52478125 5.48695399885789 5.48695399885789 Yes 1.00689403467752 0.0378272511421098 C22H24ClN3O4 CNc1ccc2C(CCl)CN(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)c2c1 ZWDCICQWTICBQY-UHFFFAOYSA-N (3-Chloromethyl-6-methylamino-2,3-dihydro-indol-1-yl)-(5,6,7-trimethoxy-1H-indol-2-yl)-methanone 52900 Y 1.01 1.01 0.676666666666667 3 7.3958125 3 7.3958125 6.70981125198701 6.70981125198701 Yes 1.10223853134614 0.68600124801299 C52H62N2O18S CN(C)CC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C.CS(=O)(=O)O CZOVAQYHZHQUEZ-BNRRIDQSSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-dimethylaminomethylcarbonyloxy-3-phenyl-3-phenylcarboxamidopropanoate 52571 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 7.35528125 3 7.35528125000001 6.18438522281218 6.18438522281218 Yes 1.18933103049092 1.17089602718783 C52H62N2O18S CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)C(C)(C)N.CS(=O)(=O)O IYQSUAZNABQPOY-VXJQCLDNSA-N 9-(1-amino-1-methylethylcarbonyloxy)-1-hydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-(4S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate 53100 Y 0.51 1.01 0.51 4 7.42171875 4 7.42171875 4.93346771561625 4.93346771561625 Yes 1.50436147104146 2.48825103438375 C52H62N2O18S CN(C)CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C(=O)[C@]13C)C5(C)C)C.CS(=O)(=O)O SVXAOKGDUTVFAK-BNRRIDQSSA-N 9-dimethylaminomethylcarbonyloxy-1-hydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate 53101 Y 1.01 1.01 1.01 2 6.87740625 2 6.87740625 6.5701901244568 6.5701901244568 Yes 1.04675909216076 0.3072161255432 C54H66N2O18S CCN(CC)CC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C.CS(=O)(=O)O RUPMWSBAPVECGM-ZBZIBOCYSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-diethylaminomethylcarbonyloxy-3-phenyl-3-phenylcarboxamidopropanoate 54712 N, Y 0.828181818181818 0.805454545454546 0.51 44 5.15771103896104 44 5.18184895833334 7.59183687319441 7.44063236369351 Yes 8.21221551336559 0.696425882243304 -2.25878340536017 C42H68N6O6S CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C OFDNQWIFNXBECV-VFSYNPLYSA-N (S)-N-{(S)-1-[((1S,2R)-1-((S)-sec-Butyl)-2-methoxy-4-{(S)-2-[(1R,2R)-1-methoxy-2-((S)-2-phenyl-1-thiazol-2-yl-ethylcarbamoyl)-propyl]-pyrrolidin-1-yl}-4-oxo-butyl)-methyl-carbamoyl]-2-methyl-propyl}-2-dimethylamino-3-methyl-butyramide, (S)-N-{(S)-1-[((1S,2R)-1-((S)-sec-Butyl)-2-methoxy-4-{(S)-2-[(1R,2S)-1-methoxy-2-((R)-2-phenyl-1-thiazol-2-yl-ethylcarbamoyl)-propyl]-pyrrolidin-1-yl}-4-oxo-butyl)-methyl-carbamoyl]-2-methyl-propyl}-2-dimethylamino-3-methyl-butyramide, (S)-N-{(S)-1-[((S)-1-((1R,2S)-sec-Butyl)-2-methoxy-4-{(S)-2-[(2R,3R)-1-methoxy-2-((S)-2-phenyl-1-thiazol-2-yl-ethylcarbamoyl)-propyl]-pyrrolidin-1-yl}-4-oxo-butyl)-methyl-carbamoyl]-2-methyl-propyl}-2-dimethylamino-3-methyl-butyramide, Dolastatin 10, Dolostatin 10, dolastatin 10, dolastatin-10 DOLASTATIN-10 56186 N, Y 1.01 0.51 0.51 2 6.19329464285714 2 6.19329464285714 6.08494745120879 6.08494745120879 Yes 1.01780577277242 0.10834719164835 C41H46N4O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)CNC(=O)c6ccc(cc6)N=[N+]=[N-])C(=C1C5(C)C)C VGRNAVLNNPJBCB-ZILZZMOGSA-N Taxol analogue 56374 N, Y 1.01 0.51 0.51 2 6.29590625 2 6.29590625 4.88504916796509 4.88504916796509 Yes 1.28881123475419 1.41085708203491 C39H51NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)CNC(=O)OC(C)(C)C)C(=C1C5(C)C)C PVQXMPSBPDFGTR-RKGLIWHPSA-N Taxol analogue 56152 Y 1.01 1.01 0.51 2 8.17663392857144 2 8.17663392857144 5.28108037851682 5.28108037851682 Yes 1.5482881044253 2.89555355005462 C41H47NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)CNC(=O)c6ccccc6)C(=C1C5(C)C)C XGCFAVZHJRXPHO-ZILZZMOGSA-N Taxol analogue 56153 Y 1.01 1.01 0.51 2 6.73375 2 6.73375 5.59182148673893 5.59182148673893 Yes 1.2042140501032 1.14192851326107 C48H50F3NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(cc6)C(F)(F)F)c7ccccc7)C(=C1C5(C)C)C FJKXRFDTELYEGH-VAZQATRQSA-N Taxol analogue 56990 Y 1.01 1.01 0.51 2 8.00927976190477 2 8.00927976190477 3.98525401632896 3.98525401632896 Yes 2.00972879748392 4.02402574557581 C41H53NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)CNC(=O)C6CCCCC6)C(=C1C5(C)C)C JCIUCDUKYPGWOR-ZILZZMOGSA-N Taxol analogue 56991 Y 1.01 1.01 0.51 2 8.17115476190477 2 8.17115476190477 4.13908325588536 4.13908325588536 Yes 1.97414602624536 4.03207150601941 C39H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)CNC(=O)C(C)(C)C)C(=C1C5(C)C)C QQDNKEKPIGXPRK-RKGLIWHPSA-N Taxol analogue 56992 Y 1.01 1.01 0.51 2 7.91514285714287 2 7.91514285714287 6.57295500042879 6.57295500042879 Yes 1.20419854641124 1.34218785671408 C45H57NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)CNC(=O)C67CC8CC(CC(C8)C6)C7)C(=C1C5(C)C)C XGGXFMDSLYOYTJ-TWYQQPEJSA-N Taxol analogue 56188 Y 1.01 1.01 0.51 2 7.29428125000001 2 7.29428125000001 7.42744130228816 7.42744130228816 Yes 0.982071880898321 -0.13316005228815 C47H51NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6O)c7ccccc7)C(=C1C5(C)C)C AOZFJWNNNKWOSD-VAZQATRQSA-N Taxol analogue 56189 N, Y 1.01 0.51 0.51 2 6.20385714285714 2 6.20385714285714 4.04189106042344 4.04189106042344 Yes 1.53488974594164 2.1619660824337 C54H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(cc6)C(=O)c7ccccc7)c8ccccc8)C(=C1C5(C)C)C ULRXXOPTBNYPKA-SZSGGMQYSA-N Taxol analogue 56454 Y 1.01 1.01 0.51 2 7.48271875 2 7.48271875 6.96015305694006 6.96015305694006 Yes 1.07507962666696 0.52256569305994 C48H53NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCc6ccccc6)c7ccccc7)C(=C1C5(C)C)C XXGITWZCIHRAKS-PDOUYXCDSA-N Taxol analogue 56455 Y 1.01 1.01 0.51 2 6.23466517857144 2 6.23466517857144 6.29352143160341 6.29352143160341 Yes 0.990648120663192 -0.0588562530319701 C42H46F3NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)CNC(=O)c6ccc(cc6)C(F)(F)F)C(=C1C5(C)C)C FDHXWMWIPNDHNO-ZILZZMOGSA-N Taxol analogue 453536 Y N, Y 0.173461538461538 0.519615384615385 0.0773076923076923 104 7.602 104 potent 7.602 7.602 2.59523244269572 2.55860991202791 No 2 2.97114459076522 5.04339008797209 C23H31Cl2NO3 C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O FRPJXPJMRWBBIH-RBRWEJTLSA-N Bis-(2-chloro-ethyl)-carbamic acid 17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl ester, ESTRAMUSTINE, Estramustine, SID144205760, SID170466403, SID26758003, SID396503, estramustin, estramustine ESTRAMUSTINE 56525 Y 1.01 1.01 1.01 4 5.99635714285715 4 5.99635714285715 7.30946705720807 7.30946705720807 Yes 0.82035490356906 -1.31310991435092 C46H58N2O15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](NC(=O)OCc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C PPSQCCXRZXDUAB-YYWZGUNRSA-N Docetaxel Analogue 56526 Y 1.01 1.01 1.01 6 5.51806250000001 6 5.51806250000001 7.13867423429221 7.13867423429221 Yes 0.772981413480499 -1.6206117342922 C45H55ClN2O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](NC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C BKPHHNLCHYTPPZ-DXUJPXLTSA-N Docetaxel Analogue 56527 Y 1.01 1.01 1.01 4 5.99635714285715 4 5.99635714285715 4.755625 4.755625 Yes 1.2608978089856 1.24073214285715 C45H55ClN2O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](NC(=O)c4ccc(Cl)cc4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C REMOHZBNDXBXAE-DXUJPXLTSA-N Docetaxel Analogue 57223 Y 1.01 1.01 1.01 4 5.9694875 4 5.9694875 6.73181792085538 6.73181792085538 Yes 0.886757124179836 -0.76233042085538 C45H58N2O15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H](O)[C@](CO)(OC(=O)C)C2[C@H](NC(=O)c3ccccc3)[C@]4(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C(=C1C4(C)C)C PTTKSMOYHSBNQK-UHDYDGGCSA-N Docetaxel Analogue 57224 Y 1.01 1.01 1.01 4 5.6823 4 5.6823 4.55028821701648 4.55028821701648 Yes 1.24877803976245 1.13201178298352 C45H57ClN2O15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H](O)[C@](CO)(OC(=O)C)C2[C@H](NC(=O)c3ccc(Cl)cc3)[C@]4(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C(=C1C4(C)C)C YQYALPRUYTVJBI-UHDYDGGCSA-N Docetaxel Analogue 57225 Y 1.01 1.01 1.01 4 5.6823 4 5.6823 4.55028821701648 4.55028821701648 Yes 1.24877803976245 1.13201178298352 C45H57ClN2O15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H](O)[C@](CO)(OC(=O)C)C2[C@H](NC(=O)c3cccc(Cl)c3)[C@]4(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C(=C1C4(C)C)C ZFCROYMUCJCNSC-UHDYDGGCSA-N Docetaxel Analogue 158741 Y Y 0.402857142857143 1.01 0.188571428571429 84 7.46506190476191 84 potent 7.5305 7.43799285714286 4.36549085040407 4.46884821775925 Yes 1.66440937232645 2.96914463938361 C21H20O8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)Cc4c(O)c5OCOc5cc24 JGGWNGRBXJWAOC-HKJPBSJPSA-N (5R,5aR,8aR)-10-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 10-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, SID86162, alpha-peltatin 58302 Y 1.01 1.01 1.01 2 5.366625 2 5.366625 4.58146659443647 4.58146659443647 Yes 1.17137708840156 0.78515840556353 C28H40O10 CC(=O)O[C@@H]1[C@@H]2C[C@H](O)C(=C([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]3(C)[C@H](C[C@H](O)C(=C)[C@@H]13)OC(=O)C)C2(C)C)C FUBMOVYEQAHKMA-WDKHEYHYSA-N Acetic acid (1R,2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9-triacetoxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0*3,8*]pentadec-11-en-10-yl ester 58135 Y 1.01 1.01 1.01 2 7.35528125 2 7.35528125000001 7.46246096854786 7.46246096854786 Yes 0.985637483532633 -0.10717971854785 C49H55NO15 CC(O)CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C YHFPPEJTHPISLW-ROBCKNCGSA-N taxuspine C analogue 57917 N, Y 1.01 0.676666666666667 1.01 3 5.12023214285714 3 5.12023214285714 7.07557022066409 7.07557022066409 Yes 0.723649399719557 -1.95533807780695 C47H59NO14 CCCCCC(=O)N(C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 LJTMOSWWGSCCPR-AMMYIWEDSA-N N-Methyltaxol C, taxuspine C analogue 57589 Y 1.01 1.01 1.01 2 6.653078125 2 7.28571875 5.21525771217824 5.21525771217824 Yes 1.39700071445884 2.07046103782176 C31H38O8 CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@H](O)C[C@H](OC(=O)\C=C\c3ccccc3)C(=C)[C@H]2[C@H](O)[C@@H]4CC(=O)C(=C1C4(C)C)C LACLKGVXIBAENI-UDMFJDJZSA-N (E)-3-Phenyl-acrylic acid (1R,2R,3R,5S,7S,8S,9R,10R)-10-acetoxy-2,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylene-13-oxo-tricyclo[9.3.1.0*3,8*]pentadec-11-en-5-yl ester 58862 N, Y 0.41 0.71 0.41 10 5.04301927083333 10 5.17917485119048 4.11847734284831 4.11847734284831 Yes 1.25754603462468 1.06069750834217 C36H38N4 C(CCCCCNc1c2ccccc2nc3ccccc13)CCCCNc4c5ccccc5nc6ccccc46 FYMKQHGUPBPVAI-UHFFFAOYSA-N N,N'-Di-acridin-9-yl-decane-1,10-diamine, N1,N10-di(acridin-9-yl)decane-1,10-diamine 58779 Y Y 0.299473684210526 1.01 0.0363157894736842 76 4.95964919133772 76 mild 4.886125 5.52996205357143 3.54796824967239 3.54796824967239 No 2 1.55862782990858 1.98199380389904 C34H34N4 C(CCCCNc1c2ccccc2nc3ccccc13)CCCNc4c5ccccc5nc6ccccc46 NEAXIRVWYPBDID-UHFFFAOYSA-N N,N'-Di-acridin-9-yl-octane-1,8-diamine, N1,N8-di(acridin-9-yl)octane-1,8-diamine, SID129917 59133 Y Y 0.292051282051282 1.01 0.0612820512820513 78 4.49542894345238 78 mild 5.35675 5.21319568452381 3.36763349120097 3.36763349120097 No 2 1.5480294094191 1.84556219332284 C32H30N4 C(CCCNc1c2ccccc2nc3ccccc13)CCNc4c5ccccc5nc6ccccc46 FZSBSJDISGQMLW-UHFFFAOYSA-N N,N'-Di-acridin-9-yl-hexane-1,6-diamine, N1,N6-di(acridin-9-yl)hexane-1,6-diamine, SID129916 59449 N, Y 0.41 0.61 0.61 5 4.71567321428572 5 5.48585714285715 5.33724261827721 5.33724261827721 Yes 1.02784481336318 0.148614524579941 C34H36N6 C(CNCCNCCCNc1c2ccccc2nc3ccccc13)CNc4c5ccccc5nc6ccccc46 NKSIHZCZFPKYIW-UHFFFAOYSA-N N-Acridin-9-yl-N'-{2-[3-(acridin-9-ylamino)-propylamino]-ethyl}-propane-1,3-diamine 59507 Y 1.01 1.01 0.51 2 7.23775 2 7.23775000000001 6.72790842147024 6.08120499013958 Yes 1.19018352641224 1.15654500986043 C48H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)CC(OC(=O)[C@@]6(O)Cc7ccccc7[C@@H]6NC(=O)c8ccccc8)C(=C1C5(C)C)C ZDNNCMLZHKYRSN-YRUOTOLPSA-N 1,9-dihydroxy-15-(2-hydroxy-1-phenylcarboxamido-2,3-dihydro-1H-2-indenylcarbonyloxy)-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-(2S,3R,4S,7R,9S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 60027 Y 1.01 1.01 0.51 2 7.37453125 2 7.37453125 4.45862552216165 4.63724920996928 Yes 1.59028141816188 2.73728204003072 C49H53NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)CC(OC(=O)[C@@]6(O)CCc7ccccc7[C@@H]6NC(=O)c8ccccc8)C(=C1C5(C)C)C KPNOUYVUZPERHS-FSZQQGAWSA-N 1,9-dihydroxy-15-(2-hydroxy-1-phenylcarboxamido-1,2,3,4-tetrahydro-2-naphthalenylcarbonyloxy)-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-(3R,4S,7R)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 60028 Y 1.01 1.01 0.51 2 7.39874702380954 2 6.61214285714287 6.42432805112071 5.24428754550623 Yes 1.26082767197019 1.36785531163664 C44H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)CC(OC(=O)[C@@]6(O)Cc7ccccc7[C@@H]6NC(=O)OC(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C QJGGNBNMRATHOK-IXMJTQFHSA-N 15-(1-tert-butyloxycarbonylamino-2-hydroxy-2,3-dihydro-1H-2-indenylcarbonyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-(1S,2S,3R,4S,7R,9S,12R)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 60146 Y 1.01 1.01 0.51 2 7.67110267857144 2 7.67110267857144 5.28367996326812 3.12913398150198 Yes 2.45150981834575 4.54196869706946 C45H55NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)CC(OC(=O)[C@@]6(O)CCc7ccccc7[C@@H]6NC(=O)OC(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C OLLZDJROFOEUFX-DMXPUTDASA-N 15-(1-tert-butyloxycarbonylamino-2-hydroxy-1,2,3,4-tetrahydro-2-naphthalenylcarbonyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-(2S,3R,4S,7R,9S,10S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 60266 Y 1.01 1.01 1.01 1 7.21199999999999 1 7.21199999999999 5.55111037898025 5.55111037898025 Yes 1.2991995308378 1.66088962101974 C48H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)CC(OC(=O)[C@]6(O)Cc7ccccc7[C@@H]6NC(=O)c8ccccc8)C(=C1C5(C)C)C ZDNNCMLZHKYRSN-VYTWJZBMSA-N 1,9-dihydroxy-15-(2-hydroxy-1-phenylcarboxamido-2,3-dihydro-1H-2-indenylcarbonyloxy)-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-(2S,3R,4S,7R,9S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 1503737 N, Y 0.295714285714286 0.343333333333333 0.176666666666667 42 6.46982277196678 42 7.01353021909375 6.29799658611122 6.29799658611122 Yes 6.75874197210696 1.11361289629157 0.715533632982529 C57H89N7O15 CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)O)[C@@H](C)OC(=O)[C@H](Cc3ccc(OC)cc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C KYHUYMLIVQFXRI-XYUQHQMCSA-N DIDEMNINE_B, Derivative of Didemnin, Didemnin, Didemnin B, didemnin B DIDEMNIN B 61142 Y 1.01 1.01 0.737272727272727 11 5.81115909090909 11 6.41864107142857 6.28948312396709 6.20321527777778 Yes 7.87333333333333 1.03472808600123 0.215425793650793 C24H23N3O5 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc6OCCNc6c15)[C@@](O)(CC)C(=O)OC4 PWZXVWDJDUNFLF-DEOSSOPVSA-N 9,16-diethyl-9-hydroxy-(9S)-2,3,9,10,13,15-hexahydro-1H,12H-[1,4]oxazino[3,2-f]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione 61251 N, Y 1.01 0.76 0.885 8 5.92362083333334 8 5.74242708333335 6.86877617787917 7.38208115391925 Yes 7.76333333333333 0.777887287284104 -1.6396540705859 C24H23N3O5 CCN1CCOc2ccc3nc4C5=CC6=C(COC(=O)[C@]6(O)CC)C(=O)N5Cc4cc3c12 QBSRUCQTSRUKJR-DEOSSOPVSA-N 1,9-diethyl-9-hydroxy-(9S)-2,3,9,10,13,15-hexahydro-1H,12H-[1,4]oxazino[3,2-f]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione 61122 Y 1.01 1.01 1.01 5 5.52971875 5 5.52971875 2.87025736765359 2.87025736765359 Yes 5.042 1.92655850737194 2.65946138234641 C27H28N4O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c6NCCOc6cc(CN7CCOCC7)c5nc34)C2=O QYQBKIKJQYVGFI-MHZLTWQESA-N 9-ethyl-9-hydroxy-6-(1,4-oxazinan-4-ylmethyl)-(9S)-2,3,9,10,13,15-hexahydro-1H,12H-[1,4]oxazino[3,2-f]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione 61280 Y 1.01 1.01 0.51 2 5.28046875 2 5.4025 5.47786279385529 5.47786279385529 Yes 0.986242299836384 -0.0753627938552901 C51H57N7O13 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)Oc3cc(nc4ccccc34)c5ccccc5)C(C)(C)C)c6ccccc6 GOERGNKQDYBXJM-DCUVWEENSA-N 1-[1-{2-[3-carboxy-1-(2-carboxy-1-methylcarboxamidoethylcarboxamido)propylcarboxamido(phenyl)methylcarboxamido]-3,3-dimethylbutanoyl}-4-(2-phenyl-4-quinolyloxy)tetrahydro-1H-2-pyrrolylcarboxamido]-2-vinyl-1-cyclopropanecarboxylic acid 61535 Y 1.01 1.01 0.343333333333333 3 5.4899375 3 5.4899375 5.01520187386226 5.01520187386226 Yes 1.09465932540262 0.47473562613774 C38H46N6O8S CNc1nc(cs1)c2cc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC6CCCC6)c7ccc(OC)cc7n2 HQRQLLDPYLHHRZ-KRMIZZHTSA-N (1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-18-[7-methoxy-2-(2-methylamino-thiazol-4-yl)-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid, (2R,6S,13aS,14aR,16aS,Z)-6-(cyclopentyloxycarbonylamino)-2-(7-methoxy-2-(2-(methylamino)thiazol-4-yl)quinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid 60825 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.06290029761906 3 5.06290029761906 5.13610814443769 5.13610814443769 Yes 0.985746435869363 -0.0732078468186304 C38H46N6O8 COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC6CCCC6)cc(nc2c1)n7ccc(C)n7 KHBBWMGLXHPSNY-JPYPTUILSA-N (1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-18-[7-methoxy-2-(3-methyl-pyrazol-1-yl)-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid, (2R,6S,13aS,14aR,16aS,Z)-6-(cyclopentyloxycarbonylamino)-2-(7-methoxy-2-(3-methyl-1H-pyrazol-1-yl)quinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid 60860 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.06290029761906 3 5.06290029761906 5.26438319963689 5.26438319963689 Yes 0.961727158837577 -0.20148290201783 C37H44N6O8 COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC6CCCC6)cc(nc2c1)n7cccn7 ONNCFDXTFKFFEM-OGQFAUFVSA-N (1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-18-(7-methoxy-2-pyrazol-1-yl-quinolin-4-yloxy)-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid, (2R,6S,13aS,14aR,16aS,Z)-6-(cyclopentyloxycarbonylamino)-2-(7-methoxy-2-(1H-pyrazol-1-yl)quinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid 60695 N, Y 1.01 0.676666666666667 0.343333333333333 3 6.96851339285715 3 6.96851339285715 5.61221899316866 5.61221899316866 Yes 1.24166811760899 1.35629439968849 C39H46N6O9S COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC6CCCC6)cc(nc2c1)c7csc(NC(=O)C)n7 TUOWTXFYRQVTSE-NAGMYTHMSA-N (1S,4R,6S,14S,18R)-18-[2-(2-Acetylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-14-cyclopentyloxycarbonylamino-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid, (2R,6S,13aS,14aR,16aS,Z)-2-(2-(2-acetamidothiazol-4-yl)-7-methoxyquinolin-4-yloxy)-6-(cyclopentyloxycarbonylamino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid 61170 Y 1.01 1.01 0.343333333333333 3 6.84271875 3 6.84271875 4.41331987916657 4.41331987916657 Yes 1.55046970021403 2.42939887083343 C38H44N6O9S COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC6CCC6)cc(nc2c1)c7csc(NC(=O)C)n7 NHCPNFMMEDSKIV-JOEZFTFMSA-N (1S,4R,6S,14S,18R)-18-[2-(2-Acetylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-14-cyclobutoxycarbonylamino-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid, (2R,6S,13aS,14aR,16aS,Z)-2-(2-(2-acetamidothiazol-4-yl)-7-methoxyquinolin-4-yloxy)-6-(cyclobutoxycarbonylamino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid 61171 N, Y 0.61 0.41 0.21 5 6.84271875 5 6.84271875 4.91927822463651 4.91927822463651 Yes 1.39100055689686 1.92344052536349 C38H46N6O9S COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC(C)(C)C)cc(nc2c1)c6csc(NC(=O)C)n6 DHNZJGURMYHJHM-VTUXAIMNSA-N (1S,4R,6S,14S,18R)-18-[2-(2-Acetylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-14-tert-butoxycarbonylamino-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid, (2R,6S,13aS,14aR,16aS,Z)-2-(2-(2-acetamidothiazol-4-yl)-7-methoxyquinolin-4-yloxy)-6-(tert-butoxycarbonylamino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid 61172 N, Y 1.01 0.343333333333333 0.343333333333333 3 6.03179464285714 3 6.03179464285714 5.50147319531734 5.50147319531734 Yes 1.0963962612762 0.5303214475398 C37H46N6O8S CNc1nc(cs1)c2cc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC(C)(C)C)c6ccc(OC)cc6n2 CFRABRGPUDAWRN-LVUNWXLKSA-N (1S,4R,6S,14S,18R)-14-tert-Butoxycarbonylamino-18-[7-methoxy-2-(2-methylamino-thiazol-4-yl)-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid, (2R,6S,13aS,14aR,16aS,Z)-6-(tert-butoxycarbonylamino)-2-(7-methoxy-2-(2-(methylamino)thiazol-4-yl)quinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid 61253 Y 1.01 1.01 0.343333333333333 3 5.246828125 3 5.246828125 4.79508035699631 4.79508035699631 Yes 1.09421067727146 0.45174776800369 C37H46N6O8 COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC(C)(C)C)cc(nc2c1)n6cnc(C)c6 MGRYRDPHJWDTIT-MCQSFFMYSA-N (1S,4R,6S,14S,18R)-14-tert-Butoxycarbonylamino-18-[7-methoxy-2-(4-methyl-imidazol-1-yl)-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid, (2R,6S,13aS,14aR,16aS,Z)-6-(tert-butoxycarbonylamino)-2-(7-methoxy-2-(4-methyl-1H-imidazol-1-yl)quinolin-4-yloxy)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a-carboxylic acid 61350 N, Y 1.01 0.51 0.51 2 5.06290029761906 2 5.06290029761906 5.1414633131522 5.1414633131522 Yes 0.984719716791099 -0.07856301553314 C36H44N6O8 COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)O)NC(=O)OC(C)(C)C)cc(nc2c1)n6cccn6 NWVNIRNYZSSEAH-GKJCQWIHSA-N (1S,4R,6S,14S,18R)-14-tert-Butoxycarbonylamino-18-(7-methoxy-2-pyrazol-1-yl-quinolin-4-yloxy)-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid 82297 N, Y 0.764098360655738 0.977213114754098 0.0755737704918033 61 6.04979026639344 61 5.74287166666667 3.0770862336514 3.1818627836585 No 1.80487722354373 2.56100888300817 C22H25N7O5 CCC(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O FSIRXIHZBIXHKT-MHTVFEQDSA-N (S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid, 2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid, 2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid (10-Et-10-DA), 2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid (Edatrexate), 2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid, 2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-benzoylamino}-pentanedioic acid (10-EDAM), EDATREXATE, Edatrexate, GNF-Pf-63, TCMDC-137768 EDATREXATE 64671 Y Y 0.955054945054945 1.01 0.042967032967033 91 6.14647218406593 91 mild 6.25 6.43746875 2 2 No 2 3.218734375 4.43746875 C28H29N9O6 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cnc2n1 LZWQNHLDOZAEHC-UHFFFAOYSA-N N-(5-Carboxy-5-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentyl)-phthalamic acid, SID512349 63611 Y 1.01 1.01 1.01 1 7.233375 1 7.233375 3.2732393759823 3.2732393759823 Yes 2.20985212785706 3.9601356240177 C31H29N9O6 Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)c5ccccc35)cnc2n1 JSOPACKUFIENQT-UHFFFAOYSA-N N-[4-Carboxy-4-({4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-naphthalene-1-carbonyl}-amino)-butyl]-phthalamic acid 63535 Y 0.949393939393939 1.01 0.0706060606060606 33 5.2139375 33 5.09196875 2.34156346804708 2 No 2.545984375 3.09196875 C26H25N9O6 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCNC(=O)c4ccccc4C(=O)O)C(=O)O)cnc2n1 SQZCKWVARMTPGH-UHFFFAOYSA-N N-(3-Carboxy-3-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-propyl)-phthalamic acid 63536 N, Y 1.01 0.51 0.51 2 5.5869375 2 5.5869375 2.68312693609415 2.68312693609415 Yes 2.08224867219027 2.90381056390585 C25H23N9O6 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CNC(=O)c4ccccc4C(=O)O)C(=O)O)cnc2n1 PDQNTHNPCCERRM-UHFFFAOYSA-N N-(2-Carboxy-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-ethyl)-phthalamic acid 63613 Y 1.01 1.01 0.343333333333333 3 6.34146875 3 6.34146875 2 2 Yes 3.170734375 4.34146875 C27H27N9O6 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c4cccc(c4)C(=O)O)C(=O)O)cnc2n1 DVEARENAOKZZSD-UHFFFAOYSA-N N-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyl)-isophthalamic acid 63614 Y 1.01 1.01 0.343333333333333 3 6.1059375 3 6.1059375 2 2 Yes 3.05296875 4.1059375 C27H27N9O6 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c4ccc(cc4)C(=O)O)C(=O)O)cnc2n1 LTJHIHURMUQJIC-UHFFFAOYSA-N N-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyl)-terephthalamic acid 64194 Y 0.373636363636364 1.01 0.737272727272727 11 8.18946875 11 8.18946875 5.77077948104234 5.77077948104234 Yes 8.09245334502205 1.41912696142754 2.41868926895766 C41H50N6O9 COc1ccc(C[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(OC)c(Oc5ccc(C[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)cc5)c4)cc1 MBQKTLYFUYNAPZ-FEZMQHRXSA-N (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone, (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone, (5R,5aR)-9-(7,8-Dihydroxy-2-methyl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yloxy)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 24-methoxy-10-(4-methoxybenzyl)-4,7,9,13,15,29-hexamethyl-(1S,4R,7S,10S,13S,16S)-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(33),31-hexaene-2,5,8,11,14,30-hexaone, 24-methoxy-10-(4-methoxybenzyl)-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(33),31-hexaene-2,5,8,11,14,30-hexaone, RA-VII, [N-alkyl-Ala2]RA-VII, cyclic hexapeptide derivative 1799165 N, Y 0.100909090909091 0.616060606060606 0.0403030303030303 33 5.70809690656566 33 5.63834440104167 5.01969840661175 5.0173216116008 No 4.99548499618235 1.12377575876439 0.621022789440866 C28H23Cl2N3O7 CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n2c3c(Cl)cccc3c4c5C(=O)N(C)C(=O)c5c6c7cccc(Cl)c7[nH]c6c24 IDJBSIHZPGRCAI-BJIUMZSASA-N 1,11-dichloro-12-(3,4-dihydroxy-6-hydroxymethyl-5-methoxytetrahydro-2H-2-pyranyl)-6,13-dimethyl-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione, 1,11-dichloro-12-(3,4-dihydroxy-6-hydroxymethyl-5-methoxytetrahydro-2H-2-pyranyl)-6-methyl-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione 1799171 N, Y 0.163846153846154 0.0869230769230769 0.163846153846154 13 5.83417107371795 13 6.80840885416666 4.89665225204814 5.07563528570794 Yes 1.34139048038733 1.73277356845872 C27H20Br2N2O8 CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n2c3ccc(Br)cc3c4c5C(=O)OC(=O)c5c6c7cc(Br)ccc7[nH]c6c24 OYAIAOPGGDONAT-XTRZKMQQSA-N 3,9-dibromo-12-(3,4-dihydroxy-6-hydroxymethyl-5-methoxytetrahydro-2H-2-pyranyl)-5,7,12,13-tetrahydrofuro[3,4-c]indolo[2,3-a]carbazole-5,7-dione, i3,9-dibromo-12-(3,4-dihydroxy-6-hydroxymethyl-5-methoxytetrahydro-2H-2-pyranyl)-5,7,12,13-tetrahydrofuro[3,4-c]indolo[2,3-a]carbazole-5,7-dione 64630 N, Y 1.01 0.76 0.26 4 5.4065625 4 5.4065625 5.69772517642269 5.69772517642269 Yes 0.948898434479162 -0.29116267642269 C56H98O35 COCC1O[C@H]2OC3C(COC)O[C@@H](OC4C(COC)O[C@@H](OC5C(COC)O[C@@H](OC6C(COC)O[C@@H](OC7C(COC)O[C@@H](OC8C(COC)O[C@@H](OC1[C@H](O)[C@@H]2OC)[C@@H](O)[C@H]8OC)[C@@H](OC)[C@H]7O)[C@@H](OC)[C@H]6O)[C@@H](OC)[C@H]5O)[C@@H](OC)[C@@H]4O)[C@@H](OC)[C@H]3O HUSKIIKWRGZUNU-ATRLHYSVSA-N Cyclodextrin analogue 63991 N, Y 1.01 0.51 0.26 4 5.00992542613636 4 5.00992542613636 5.54295653086817 5.54295653086817 Yes 0.903836318801454 -0.533031104731807 C63H112O35 COCC1O[C@H]2OC3C(COC)O[C@@H](OC4C(COC)O[C@@H](OC5C(COC)O[C@@H](OC6C(COC)O[C@@H](OC7C(COC)O[C@@H](OC8C(COC)O[C@@H](OC1[C@H](OC)[C@@H]2OC)[C@@H](OC)[C@H]8OC)[C@@H](OC)[C@H]7OC)[C@@H](OC)[C@H]6OC)[C@@H](OC)[C@@H]5OC)[C@@H](OC)[C@H]4OC)[C@@H](OC)[C@H]3OC DSDAICPXUXPBCC-PODMUJJGSA-N Cyclodextrin analogue 65667 Y 1.01 1.01 1.01 6 8.09171726190477 6 8.09171726190477 5.44916503266643 5.44916503266643 Yes 1.48494626486753 2.64255222923834 C40H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C6CC6)C(=C([C@@H](O)C3=O)C5(C)C)C PJFQBFFCZPPPDQ-GNWIPXQGSA-N docetaxel analogue 66687 Y Y 0.267731958762887 1.01 0.159484536082474 194 6.49836573775773 194 potent 6.5205 6.49456621413935 2.25278521141046 2.24618515718029 Yes 2.89137615987641 4.24838105695906 C14H10O3 Oc1cccc2Cc3cccc(O)c3C(=O)c12 NUZWLKWWNNJHPT-UHFFFAOYSA-N 1,8-Dihydroxy-10H-anthracen-9-one, 1,8-Dihydroxy-10H-anthracen-9-one (Anthralin), 1,8-Dihydroxy-10H-anthracen-9-one (anthralin), 1,8-Dihydroxy-9(10H)-anthracenone, 1,8-Dihydroxy-9-anthrone, ANTHRALIN, Anthralin, Anthranlin, Dithranol, SID144204666, SID144209049, SID144210610, SID170466655, SID17389175, SID26747336, SID57260153, SID98251, anthralin ANTHRALIN 66898 Y 0.51 1.01 1.01 2 5.29014823717949 2 5.29014823717949 5.67025651255037 5.67025651255037 Yes 0.932964536167004 -0.380108275370881 C18H20O5 COc1ccc(\C=C/c2cc(O)c(OC)c(OC)c2)cc1OC IMUMNNFSYPVDEW-WAYWQWQTSA-N 5-[(Z)-2-(3,4-Dimethoxy-phenyl)-vinyl]-2,3-dimethoxy-phenol, combretastatins A-5 69853 Y N, Y 0.464545454545455 0.993471074380165 0.216611570247934 121 6.42096551554506 121 potent 6.663 6.6286367481203 4.48163799839394 4.37308746756563 Yes 1.51577959445899 2.25554928055467 C18H22O4 COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1 AQBXGPHZDHQKJU-UHFFFAOYSA-N 1,2,3-Trimethoxy-5-[2-(4-methoxy-phenyl)-ethyl]-benzene, 1,2,3-trimethoxy-5-(4-methoxyphenethyl)benzene, SID495362, SID92763364 69897 Y N, Y 0.40080459770115 0.918045977011494 0.216896551724138 87 5.46961758004926 87 mild 5.69775 5.30962321428571 4.76135734540201 4.76135734540201 Yes 1.1151490697108 0.548265868883704 C17H20O4 COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1 QQEICWBYUTVTEA-UHFFFAOYSA-N 1,2,3-Trimethoxy-5-(4-methoxy-benzyl)-benzene, 1,2,3-trimethoxy-5-(4-methoxybenzyl)benzene, 1-[1-(4-Methoxyphenyl)vinyl]-3,4,5-trimethoxybenzene, SID499326 69543 N, Y 0.76 0.26 1.01 4 5.62687723214286 4 5.62687723214286 6.72097438130167 6.92650026238655 Yes 0.812369453401868 -1.29962303024369 C19H20O7 COc1ccc(cc1OC(=O)C)C(=O)c2cc(OC)c(OC)c(OC)c2 FKCWULMKUVIBII-UHFFFAOYSA-N Acetic acid 2-methoxy-5-(3,4,5-trimethoxy-benzoyl)-phenyl ester 69890 N, Y 0.670377358490566 0.720691823899371 0.487987421383648 159 5.45606713789683 159 5.63404152633363 4.54772098974815 4.3129329838764 Yes 1.30631325536383 1.32110854245723 C18H20O4 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1 GGFQQRXTLIJXNY-WAYWQWQTSA-N (Z)-1,2,3-trimethoxy-5-(4-methoxystyryl)benzene, (Z)-2-(4'-Methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)ethene, 1,2,3-Trimethoxy-5-[(Z)-2-(4-methoxy-phenyl)-vinyl]-benzene, 1,2,3-Trimethoxy-5-[2-(4-methoxy-phenyl)-vinyl]-benzene, 10Z-3,4,4',5-tetramethoxystilbene, 3,4,4',5-tetramethoxy-(Z)-stilbene, 5-(4-methoxystyryl)-1,2,3-trimethoxybenzene, SID499341 822257 N, Y 0.707674418604651 0.940232558139535 0.707674418604651 43 6.27369714147287 43 6.3384059375 2.81981372365773 2.76454443593669 Yes 2.29274879980448 3.57386150156331 C32H37NO12 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO KMSKQZKKOZQFFG-HSUXVGOQSA-N 10-[4-Amino-6-methyl-5-(tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-6,8,11-trihydroxy-8-(2-hydroxy-acetyl)-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione (THP-Doxorubicin), PIRARUBICINE, Pirarubicin, SID124893439, SID50113026 PIRARUBICIN 462845 Y 0.999208633093525 1.01 0.995611510791367 278 7.56065625000001 278 7.56065625000001 5.1793345012799 5.18418789300583 Yes 1.45840706510664 2.37646835699418 C42H53NO15 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC USZYSDMBJDPRIF-SVEJIMAYSA-N (Aclacinomycin) 4-{4-Dimethylamino-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxo-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-6-methyl-tetrahydro-pyran-2-yloxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-naphthacene-1-carboxylic acid methyl ester, 4-{4-Dimethylamino-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxo-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-6-methyl-tetrahydro-pyran-2-yloxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-naphthacene-1-carboxylic acid methyl ester (Aclacinomycin), ACLACINOMYCIN A, ACLARUBICINE, Aclacinomycin, Aclacinomycin A, Aclarubicin ACLARUBICIN 71093 Y 1.01 1.01 1.01 2 5.0371875 2 5.0371875 6.36351305466833 6.36351305466833 Yes 0.791573374129354 -1.32632555466833 C18H16N2O5 COc1ccc(cc1N)c2ncoc2c3cc(OC)c4OCOc4c3 IFYPNIIGWVUSQD-UHFFFAOYSA-N 2-Methoxy-5-[5-(7-methoxy-benzo[1,3]dioxol-5-yl)-oxazol-4-yl]-phenylamine 71170 Y 1.01 1.01 1.01 3 4.2273322172619 3 5.79574665178571 5.77266427739366 4.7669961532777 Yes 1.21580686567172 1.02875049850801 C19H19NO6 COc1ccc(cc1O)c2ocnc2c3cc(OC)c(OC)c(OC)c3 IORWTZSITGORCZ-UHFFFAOYSA-N 2-Methoxy-5-[4-(3,4,5-trimethoxy-phenyl)-oxazol-5-yl]-phenol 71315 N, Y 1.01 0.676666666666667 1.01 3 3.00915513392857 3 5.02746540178571 5.37224542759218 3.58610172541029 Yes 1.40193050469323 1.44136367637542 C21H20N2O4 COc1cc(cc(OC)c1OC)c2ncoc2c3ccc4c(ccn4C)c3 BNILAUOYUJPTCX-UHFFFAOYSA-N 1-Methyl-5-[4-(3,4,5-trimethoxy-phenyl)-oxazol-5-yl]-1H-indole 71435 N, Y 1.01 0.676666666666667 1.01 3 3.04713392857143 3 5.14140178571429 6.21519214335567 6.13740532289533 Yes 0.837715861218178 -0.99600353718104 C19H20N2O4 COc1ccc(cc1)c2[nH]cnc2c3cc(OC)c(OC)c(OC)c3 KZESANKBDMNMDD-UHFFFAOYSA-N 5-(4-Methoxy-phenyl)-4-(3,4,5-trimethoxy-phenyl)-1H-imidazole 70848 Y 1.01 1.01 1.01 2 6.32449107142857 2 6.32449107142857 5.72932648852243 5.72932648852243 Yes 1.10388037478723 0.59516458290614 C22H22ClN3O3 COc1cc(cc(OC)c1OC)c2ncn(C)c2c3ccc4c(Cl)cn(C)c4c3 OCFPUSJZCVLXHL-UHFFFAOYSA-N 3-Chloro-1-methyl-6-[3-methyl-5-(3,4,5-trimethoxy-phenyl)-3H-imidazol-4-yl]-1H-indole 73043 N, Y 0.76 0.91 0.76 20 5.7710041889881 20 6.30301136204481 3.8690849808633 3.7735605597428 Yes 1.67030878721989 2.52945080230201 C16H12N2O O=C1NC(=Nc2ccccc12)\C=C\c3ccccc3 JDEJRLXMWUYMSS-ZHACJKMWSA-N 2-((E)-Styryl)-3H-quinazolin-4-one, 2-Styryl-3H-quinazolin-4-one 75165 Y N, Y 0.330987654320988 0.849506172839506 0.0840740740740741 81 4.67376746582893 81 mild 5.35425 5.29148058035714 4.25777197535306 4.25777197535306 Yes 2 1.24278157942415 1.03370860500408 C19H20O4 COc1ccc(cc1)C(C)c2cc3OCOc3cc2OCC=C IZTASLRRHYCALV-UHFFFAOYSA-N 5-Allyloxy-6-[1-(4-methoxy-phenyl)-ethyl]-benzo[1,3]dioxole, SID463837 74100 Y N, Y 0.263968253968254 0.232222222222222 0.0734920634920635 63 3.24782048374905 63 mild 5.18028571428571 5.20171875 2.41892336825915 2.24062914938389 No 2 2.32154381791843 2.96108960061611 C13H9ClN2OS Cc1ccc2c(O)cc(nc2n1)c3ccc(Cl)s3 MNNFLOIBRFNAKA-UHFFFAOYSA-N 2-(5-Chloro-thiophen-2-yl)-7-methyl-1H-[1,8]naphthyridin-4-one, SID527331 74134 N, Y 0.625384615384616 0.548461538461539 0.548461538461539 13 5.21295091002747 13 6.06024990433674 4.95514782266635 4.79167146240249 Yes 5.85006639014231 1.26474654030187 1.26857844193425 C13H9BrN2OS Cc1ccc2c(O)cc(nc2n1)c3ccc(Br)s3 JVPROFRGLOPQDD-UHFFFAOYSA-N 2-(5-Bromo-thiophen-2-yl)-7-methyl-1H-[1,8]naphthyridin-4-one 74166 Y N, Y 0.26 0.0725 0.0725 64 2.86454999701052 64 mild 6.202875 6.12098745216837 2.40570847823375 2 No 2 3.06049372608418 4.12098745216837 C14H12N2OS Cc1ccc2c(O)cc(nc2n1)c3ccc(C)s3 VMNGOZCAFUKTMO-UHFFFAOYSA-N 7-Methyl-2-(5-methyl-thiophen-2-yl)-1H-[1,8]naphthyridin-4-one, SID527326 74877 Y N, Y 0.348461538461538 0.840769230769231 0.117692307692308 65 4.05014338026557 65 potent 6.32414285714286 6.31394193239796 2.24514538021399 2 Yes 2 3.15697096619898 4.31394193239796 C16H13ClN2O Cc1cc(C)c2c(O)cc(nc2n1)c3cccc(Cl)c3 NOFNRYRLTLGEFI-UHFFFAOYSA-N 2-(3-Chloro-phenyl)-5,7-dimethyl-1H-[1,8]naphthyridin-4-one, SID517866 74488 Y 0.51 1.01 1.01 2 5.76865 2 5.76865 2 2 Yes 2.884325 3.76865 C16H14N2O Cc1ccc(cc1)c2cc(O)c3cc(C)cnc3n2 BJACOIZTTMUXJX-UHFFFAOYSA-N 6-Methyl-2-p-tolyl-1H-[1,8]naphthyridin-4-one 75053 Y N, Y 0.415405405405405 0.888378378378378 0.199189189189189 74 4.5063934242278 74 potent 6.35828571428571 6.09158182397959 2.80891850190453 2.6007398946098 Yes 2 2.34224954083443 3.49084192936979 C15H11ClN2O Cc1cnc2NC(=CC(=O)c2c1)c3cccc(Cl)c3 FSWIIQLXZOJBSF-UHFFFAOYSA-N 2-(3-Chloro-phenyl)-6-methyl-1H-[1,8]naphthyridin-4-one, 2-(3-chlorophenyl)-6-methyl-1,8-naphthyridin-4(1H)-one, SID517864 75067 Y N, Y 0.343333333333333 0.97969696969697 0.116060606060606 66 5.99651474228896 66 potent 6.769625 6.74934850127551 2.49768698363099 2.22128009935948 Yes 3.03849501160242 4.52806840191603 C19H14N2O Cc1ccc2c(O)cc(nc2n1)c3cccc4ccccc34 OKZRVQQAEAXGHY-UHFFFAOYSA-N 7-Methyl-2-naphthalen-1-yl-1H-[1,8]naphthyridin-4-one, SID516282 75194 Y N, Y 0.451558441558442 0.971038961038961 0.256753246753247 77 7.08949667207792 77 potent 7.25 7.19520451388889 3.08593849655639 2.68358226294759 Yes 2 2.68119394483768 4.5116222509413 C26H25NO6S COc1cc2CC[C@H](OC(=O)c3ccncc3)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC CWATZKGHUVXYMO-FQEVSTJZSA-N Isonicotinic acid (S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester, Isonicotinic acid 1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester, SID522905 75128 Y 1.01 1.01 1.01 18 7.06553958333333 18 7.20910073529412 3.00401870858737 2.68358226294759 Yes 2.68637218051061 4.52551847234653 C26H25NO6S COc1cc2CC[C@H](OC(=O)c3cccnc3)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC VCWMHILAEOTGBY-FQEVSTJZSA-N Nicotinic acid (S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester, Nicotinic acid 1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester 75166 Y N, Y 0.357826086956522 0.952028985507246 0.125942028985507 69 5.45766742149758 69 potent 6.88275 6.3936021391369 2.24939534115223 2 Yes 2 3.19680106956845 4.3936021391369 C15H11FN2O Cc1cnc2NC(=CC(=O)c2c1)c3cccc(F)c3 AMJPGRQDFBNSON-UHFFFAOYSA-N 2-(3-Fluoro-phenyl)-6-methyl-1H-[1,8]naphthyridin-4-one, 2-(3-fluorophenyl)-6-methyl-1,8-naphthyridin-4(1H)-one, SID516289 73719 Y Y 0.495436893203884 1.01 0.30126213592233 103 6.01782283576052 103 potent 6.65025 6.37697331349206 3.47386087219794 3.39797732873412 Yes 1.87669683948943 2.97899598475794 C20H23NO4S COc1cc2CC[C@H](N)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC NUNCOHUMTCDISK-AWEZNQCLSA-N (7S)-7-amino-1,2,3-trimethoxy-10-(methylthio)-6,7-dihydrobenzo[a]heptalen-9(5H)-one, (S)-7-Amino-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one, 7-Amino-1,2,3-trimethoxy-10-methylsulfanyl-2,3,6,7-tetrahydro-5H-benzo[a]heptalen-9-one, 7-Amino-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one, N-deacetylthiocolchicine, SID74695 74878 Y N, Y 0.302307692307692 0.886923076923077 0.0869230769230769 65 4.56005180631868 65 potent 7.494 6.76308330357143 2.76406438155286 2 Yes 2 3.38154165178571 4.76308330357143 C19H17FN2O Fc1ccccc1C2=CC(=O)c3cc(ccc3N2)N4CCCC4 KFKXUFWYUQWHNT-UHFFFAOYSA-N 2-(2'-fluorophenyl)-6-pyrrolinyl-4-(1H)-quinolone, 2-(2-Fluoro-phenyl)-6-pyrrolidin-1-yl-1H-quinolin-4-one, 2-(2-fluorophenyl)-6-(pyrrolidin-1-yl)quinolin-4(1H)-one, SID522625 74927 Y N, Y 0.27984126984127 0.978253968253968 0.0655555555555555 126 4.4802659503732 126 potent 7.10773333333333 6.97744582270408 2.56001353421174 2.24962485072866 No 2 3.10160417211077 4.72782097197542 C18H18N2O2 COc1cccc(c1)c2cc(O)c3cc(ccc3n2)N(C)C QWTLGBXHTGTPMU-UHFFFAOYSA-N 6-Dimethylamino-2-(3-methoxy-phenyl)-1H-quinolin-4-one, SID510560, SID510561 74928 Y N, Y 0.293783783783784 0.104594594594595 0.104594594594595 74 2.3332450731982 74 mild 6.193875 5.17948363095238 3.09661093947676 2.29486496089445 Yes 2 2.25698841509769 2.88461867005793 C17H14N2O3 CNc1cccc(c1)c2cc(O)c3cc4OCOc4cc3n2 VOXJCRDGCUAZJE-UHFFFAOYSA-N 6-(3-Methylamino-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, SID507030 74447 Y N, Y 0.29 0.956666666666667 0.103333333333333 75 3.70427090873016 75 potent 6.72125 6.04124426020408 2.30536076318532 2 Yes 2 3.02062213010204 4.04124426020408 C16H10FNO3 Oc1cc(nc2cc3OCOc3cc12)c4cccc(F)c4 DWLFPUBOAWVQJC-UHFFFAOYSA-N 6-(3-Fluoro-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, SID507033 75116 Y N, Y 0.311587301587302 0.994126984126984 0.0734920634920635 63 4.64203090986395 63 potent 7.70085714285714 5.94005334821428 2.51973939586677 2 No 2.97002667410714 3.94005334821428 C18H12N2O Oc1cc(nc2ncccc12)c3cccc4ccccc34 PPEYNRXCXSJVHV-UHFFFAOYSA-N 2-Naphthalen-1-yl-1H-[1,8]naphthyridin-4-one, SID516279 75145 Y N, Y 0.338358208955224 0.472686567164179 0.114477611940299 67 4.63642246246447 67 mild 4.727 5.35763077168367 2.7734237976311 2.36512982484305 Yes 2 2.26525864052271 2.99250094684062 C20H16N2O Cc1cc(C)c2c(O)cc(nc2n1)c3cccc4ccccc34 OKROBUVTAGQCKV-UHFFFAOYSA-N 5,7-Dimethyl-2-naphthalen-1-yl-1H-[1,8]naphthyridin-4-one, SID516283 75146 Y N, Y 0.357826086956522 0.981014492753623 0.125942028985507 69 6.04948720453761 69 ultrapotent 8.021875 7.14294793526786 2.48612320947282 2.22128009935948 Yes 3.21568987960031 4.92166783590838 C19H14N2O Cc1cnc2nc(cc(O)c2c1)c3cccc4ccccc34 KBQRHVUXLRZRAC-UHFFFAOYSA-N 6-Methyl-2-naphthalen-1-yl-1H-[1,8]naphthyridin-4-one, 6-methyl-2-(naphthalen-1-yl)-1,8-naphthyridin-4(1H)-one, SID516281 75095 Y N, Y 0.343333333333333 0.395964912280702 0.0801754385964912 57 3.29798925438596 57 mild 5.41085714285714 5.14685245535714 2.71323508530935 2 No 2 2.57342622767857 3.14685245535714 C15H12N2O Cc1cccc(c1)c2cc(O)c3cccnc3n2 IZFIIAGLKAXALT-UHFFFAOYSA-N 2-m-Tolyl-1H-[1,8]naphthyridin-4-one, SID516284 75129 Y N, Y 0.306875 0.056875 0.0725 64 4.27048950195313 64 potent 6.53075 5.58740234375 2.68763558536474 2 No 2 2.793701171875 3.58740234375 C16H14N2O2 COc1cccc(c1)C2=CC(=O)c3ccc(C)nc3N2 UEXKSRLFFBWLCG-UHFFFAOYSA-N 2-(3-Methoxy-phenyl)-7-methyl-1H-[1,8]naphthyridin-4-one, 2-(3-methoxyphenyl)-7-methyl-1,8-naphthyridin-4(1H)-one, SID515774 75185 Y N, Y 0.338125 0.885 0.119375 64 4.5184975655692 64 potent 7.20414285714286 7.05704024234694 2.5285106537425 2 Yes 2 3.52852012117347 5.05704024234694 C15H11ClN2O Cc1ccc2c(O)cc(nc2n1)c3cccc(Cl)c3 NLUIDPUCPOHWAM-UHFFFAOYSA-N 2-(3-Chloro-phenyl)-7-methyl-1H-[1,8]naphthyridin-4-one, SID517865 74663 Y N, Y 0.306875 0.91625 0.0725 64 4.98901371771365 64 mild 6.28825 6.02607718431122 2.49466557712525 2 No 2 3.01303859215561 4.02607718431122 C16H14N2O Cc1cccc(c1)c2cc(O)c3cc(C)cnc3n2 KDLJOBRGZSEPQS-UHFFFAOYSA-N 6-Methyl-2-m-tolyl-1H-[1,8]naphthyridin-4-one, SID516286 74664 Y N, Y 0.338358208955224 0.935373134328358 0.114477611940299 67 4.24358997090441 67 potent 7.225625 6.34132330994898 2.50991450493693 2 Yes 2 3.17066165497449 4.34132330994898 C16H13FN2O Cc1cc(C)c2c(O)cc(nc2n1)c3cccc(F)c3 JNJKKBAULISGAT-UHFFFAOYSA-N 2-(3-Fluoro-phenyl)-5,7-dimethyl-1H-[1,8]naphthyridin-4-one, SID516291 74821 N, Y 0.191818181818182 0.282727272727273 0.373636363636364 11 3.98185349025974 11 5.1167734375 5.32638099063805 5.7475976599743 Yes 5.90182658015701 0.890245584365221 -0.630824222474303 C14H12N2OS Cc1cnc2nc(cc(O)c2c1)c3ccc(C)s3 DHZVQTGOVGYXSF-UHFFFAOYSA-N 6-Methyl-2-(5-methyl-thiophen-2-yl)-1H-[1,8]naphthyridin-4-one 73598 Y 1.01 1.01 0.61 5 4.880275 5 6.731375 5.36151545630029 4.60166666666667 Yes 7.20333333333333 1.46281238681637 2.12970833333333 C19H20O4 COc1ccc2c(C=CCc3cc(OC)c(OC)c(OC)c23)c1 BCWFDUAJFIKIAR-UHFFFAOYSA-N 1,2,3,9-Tetramethoxy-5H-dibenzo[a,c]cycloheptene 75707 Y N, Y 0.238915662650602 0.92566265060241 0.082289156626506 83 6.25835128012048 83 potent 6.892375 6.89982552083333 4.30253030342781 4.13225238706945 Yes 2 1.6697492976044 2.76757313376388 C22H25NO6 COC(=O)c1ccc2c(c1)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C NMKUAEKKJQYLHK-UHFFFAOYSA-N 5-Acetylamino-9,10,11-trimethoxy-6,7-dihydro-5H-dibenzo[a,c]cycloheptene-3-carboxylic acid methyl ester, SID475965, SID92763356 75696 Y Y 0.297878787878788 1.01 0.116060606060606 66 3.47905215097403 66 potent 6.658375 6.62859885204081 3.43883808946798 2.71738840376958 Yes 2 2.43932698131985 3.91121044827123 C20H20N2O3 COc1cccc(c1)c2cc(O)c3cc(ccc3n2)N4CCOCC4 BSCMVEMZGHZNBZ-UHFFFAOYSA-N 2-(3-Methoxy-phenyl)-6-morpholin-4-yl-1H-quinolin-4-one, SID510557 75581 Y N, Y 0.320344827586207 0.872068965517241 0.0789655172413793 58 5.82230208589902 58 mild 5.36075 5.16006447172619 2.38534931361352 2 No 2 2.5800322358631 3.16006447172619 C19H14N2O Cc1cnc2nc(cc(O)c2c1)c3ccc4ccccc4c3 ZLYSKFYZBYRVSU-UHFFFAOYSA-N 6-Methyl-2-naphthalen-2-yl-1H-[1,8]naphthyridin-4-one, SID517847 75286 Y N, Y 0.338358208955224 0.965223880597015 0.114477611940299 67 6.03703571650675 67 potent 7.35 7.14114844812925 2.55824363835464 2.3162342585139 Yes 3.08308558250538 4.82491418961535 C19H14N2O Cc1ccnc2nc(cc(O)c12)c3cccc4ccccc34 DAYKXJRPLWUPRH-UHFFFAOYSA-N 5-Methyl-2-naphthalen-1-yl-1H-[1,8]naphthyridin-4-one, SID516280 75316 Y N, Y 0.368208955223881 0.980149253731343 0.129402985074627 67 5.8025770988806 67 potent 7.60214285714286 6.66851759672619 3.89547150352709 3.65896195071658 Yes 1.82251624546689 3.00955564600961 C15H11FN2O Cc1ccc2C(=O)C=C(Nc2n1)c3cccc(F)c3 AFJQIXFUZDUCHX-UHFFFAOYSA-N 2-(3-Fluoro-phenyl)-7-methyl-1H-[1,8]naphthyridin-4-one, 2-(3-fluorophenyl)-7-methyl-1,8-naphthyridin-4(1H)-one, SID516290 75241 Y N, Y 0.311587301587302 0.914761904761905 0.0734920634920635 63 5.13360550595238 63 potent 6.7635 6.36907857142858 2.40261690246061 2 No 2 3.18453928571429 4.36907857142858 C16H14N2O Cc1cccc(c1)c2cc(O)c3ccc(C)nc3n2 WHANICGPAJMUTA-UHFFFAOYSA-N 7-Methyl-2-m-tolyl-1H-[1,8]naphthyridin-4-one, SID516287 75242 Y N, Y 0.311587301587302 0.835396825396825 0.0734920634920635 63 3.43792431905302 63 potent 6.39542857142857 6.21023734056122 3.19838155838597 2.97545664503925 No 2 2.08715437037709 3.23478069552197 C14H9ClN2O Oc1cc(nc2ncccc12)c3cccc(Cl)c3 HZSAAZXBYZMFJN-UHFFFAOYSA-N 2-(3-Chloro-phenyl)-1H-[1,8]naphthyridin-4-one, SID517862 75272 Y N, Y 0.284193548387097 0.042258064516129 0.0583870967741936 62 2.30164363719278 62 mild 5.92125 5.45575421626984 2.31392540449397 2 No 2 2.72787710813492 3.45575421626984 C16H14N2O2 COc1cccc(c1)c2cc(O)c3cc(C)cnc3n2 KEHHYURJHUIQKN-UHFFFAOYSA-N 2-(3-Methoxy-phenyl)-6-methyl-1H-[1,8]naphthyridin-4-one, SID512244 76137 Y 0.51 1.01 0.51 4 6.73565234375 4 6.649 4.17993625389084 4.17993625389084 Yes 1.59069411496667 2.46906374610916 C20H17N3O4 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccc(N)cc5nc34)C2=O VHLOBGUEYUZOPW-UHFFFAOYSA-N 8-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 76143 N, Y 0.343333333333333 0.121111111111111 0.343333333333333 9 3.80596395502645 9 5.22812946428572 4.37007149940809 4.37007149940809 Yes 1.19634872449887 0.85805796487763 C20H15N3O6 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(ccc5nc34)[N+](=O)[O-])C2=O XLHNAFUKOSPOAT-UHFFFAOYSA-N (20RS)-4-Ethyl-4-hydroxy-9-nitro-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 20(RS)-4-Ethyl-4-hydroxy-9-nitro-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4-hydroxy-9-nitro-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 76767 Y Y 0.28536231884058 1.01 0.082463768115942 69 6.6970629076087 69 potent 6.942375 6.72234375 3.99724555034557 3.99724555034557 No 1.68174400729994 2.72509819965443 C20H17N3O4 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(N)ccc5nc34)C2=O MVUUMBZAHAKPKQ-UHFFFAOYSA-N (20RS)-9-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 20(RS)-9-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 9-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, SID467352 76768 Y Y 0.315882352941177 1.01 0.0923529411764706 85 7.5580487745098 85 potent 7.472375 7.58761979166667 5.64983791370991 5.71275 Yes 1.32819041471562 1.87486979166667 C21H16N2O6 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc6OCOc6cc5nc34)C2=O RPFYDENHBPRCTN-UHFFFAOYSA-N (20RS)-7-ethyl-7-hydroxy-7,8,11,13-tetrahydro-10H-[1,3]dioxolo[5,4-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-8,11-dione, 20(RS)-7-ethyl-7-hydroxy-7,8,11,13-tetrahydro-10H-[1,3]dioxolo[5,4-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-8,11-dione, 7-ethyl-7-hydroxy-7,8,11,13-tetrahydro-10H-[1,3]dioxolo[5,4-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-8,11-dione, SID580568 76886 Y 0.264545454545455 1.01 0.0281818181818182 55 7.19860267857144 55 7.19860267857144 4.10107316879334 4.10107316879334 No 2 1.75529730445884 3.0975295097781 C22H20N2O6 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OC)c(OC)cc5nc34)C2=O IYAQFMAQDYIFSH-UHFFFAOYSA-N 20(RS)-4-Ethyl-4-hydroxy-8,9-dimethoxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4-hydroxy-8,9-dimethoxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, SID574689 76931 Y 0.295714285714286 1.01 0.295714285714286 7 6.05251785714286 7 7.15775 4.5967907993661 4.5967907993661 Yes 1.5571189363212 2.5609592006339 C20H16N2O5 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccc(O)cc5nc34)C2=O KXJNTORVTHBKGW-UHFFFAOYSA-N 20(RS)-4-Ethyl-4,8-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4,8-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 76507 N, Y 0.51 0.26 0.51 4 5.42369270833333 4 7.15775 4.09206610187087 4.09206610187087 Yes 1.74917751126442 3.06568389812913 C21H15N3O4 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccc(cc5nc34)C#N)C2=O XYOCHLKPUVCQTR-UHFFFAOYSA-N 4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-8-carbonitrile 76505 Y 1.01 1.01 1.01 1 7.19860267857144 1 7.19860267857144 3.90356301820808 3.90356301820808 Yes 1.84411078929525 3.29503966036336 C22H18N2O6 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccc(cc5nc34)C(=O)OC)C2=O JXEZCFDVKKDTFF-UHFFFAOYSA-N 4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-8-carboxylic acid methyl ester 76546 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 6.379625 3 7.52825 4.5920065577512 4.5920065577512 Yes 1.63942492357562 2.9362434422488 C21H18N2O4 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccc(C)cc5nc34)C2=O JERFGMQIDHYWRR-UHFFFAOYSA-N 4-Ethyl-4-hydroxy-8-methyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 75260 N, Y 0.41 0.81 0.41 5 6.4934328125 5 6.7090390625 4.19980223643462 4.19980223643462 Yes 1.59746547213508 2.50923682606538 C21H18N2O4 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(C)ccc5nc34)C2=O FREMMFBXXMQTKV-UHFFFAOYSA-N (20RS)-4-Ethyl-4-hydroxy-9-methyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4-hydroxy-9-methyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 77129 N, Y 0.0641082164328657 0.753486973947896 0.0440681362725451 499 7.652375 499 7.652375 6.32025472065378 6.3187237027229 No 1.21106339824645 1.3336512972771 C29H40N2O4 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 AUVVAXYIELKVAI-CKBKHPSWSA-N (2S,3R,11bS)-2-(((R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline, (2S,3R,11bS)-2-(((S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinoline, (2S,3R,11bS)-2-((R)-6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline, 2-(6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline, 2-(6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline (Emetine), EMETINE, Emetine, GNF-Pf-196, SID144204452, SID170465705, SID50104287, SID50104288, SID90341404, TCMDC-125531, emetine EMETINE 1547314 Y 1.01 1.01 0.51 2 5.28318125 2 5.3030625 3.70993706456821 3.85797834301793 Yes 1.37457031338637 1.44508415698207 C43H53N9O17 C[C@@H](O)[C@H](NC(=O)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23)C(=O)O RPSLNWOXIGGTPR-YYUWWVEZSA-N 4-{2-[2-(2-Acetylamino-3-hydroxy-butyrylamino)-propionylamino]-3-hydroxy-butyrylamino}-4-[({3-carbamoyl-1-[1-carboxy-2-(9,10-dioxo-9,10-dihydro-phenanthren-2-ylcarbamoyl)-ethylcarbamoyl]-propylcarbamoyl}-methyl)-carbamoyl]-butyric acid 699405 N, Y 0.338358208955224 0.353283582089552 0.338358208955224 67 7.44289752171043 67 7.0170763578869 4.60864154213919 4.40102663858545 Yes 1.59441806063285 2.61604971930145 C52H76O24 CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@@H]7C[C@@H](O)[C@@H](O[C@@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O XDKMHMINQXATOR-RCFLUEAHSA-N Mithramycin, PLICAMYCINE, Plicamycin, mithramycin PLICAMYCIN 5818 Y Y 0.379047619047619 1.01 0.248095238095238 84 6.96881265090549 84 potent 6.38225 6.72126461038961 2.39459973041751 2.729375 Yes 2 2.46256546293185 3.99188961038961 C20H16N2O4 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O VSJKWCGYPAHWDS-UHFFFAOYSA-N (20RS)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, SID453178, dl-camptothecin 78700 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 6.266625 3 6.266625 5.12661742273592 5.12661742273592 Yes 1.22237032398952 1.14000757726408 C26H25ClN2O8 CCOCOCCC1(O)C(=O)OCC2=C1C=C3N(Cc4c(CCl)c5cc6OCCOc6cc5nc34)C2=O QFFCUYIGQWYTIJ-UHFFFAOYSA-N 15-chloromethyl-8-(2-ethoxymethoxyethyl)-8-hydroxy-2,3,8,9,12,14-hexahydro-11H-[1,4]dioxino[3,2-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-9,12-dione 78740 Y 0.41 1.01 0.41 5 6.7474625 5 6.7474625 6.29831184572182 6.29831184572182 Yes 1.07131286371336 0.44915065427818 C25H23ClN2O8 COCOCCC1(O)C(=O)OCC2=C1C=C3N(Cc4c(CCl)c5cc6OCCOc6cc5nc34)C2=O NDTNRXBJYADVNN-UHFFFAOYSA-N 15-chloromethyl-8-hydroxy-8-(2-methoxymethoxyethyl)-2,3,8,9,12,14-hexahydro-11H-[1,4]dioxino[3,2-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-9,12-dione 78874 N, Y 0.41 0.81 0.41 5 5.21507464285714 5 5.21507464285714 5.5956347340116 5.5956347340116 Yes 0.931989826133338 -0.38056009115446 C25H27N3O5.C2H4O2 CC(C)NCCc1c2CN3C(=O)C4=C(C=C3c2nc5ccccc15)C(O)(CCO)C(=O)OC4.CC(=O)O UMUBOSFRVJIHCA-UHFFFAOYSA-N 4-Hydroxy-4-(2-hydroxy-ethyl)-11-(2-isopropylamino-ethyl)-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione; compound with acetic acid 78915 Y 0.41 1.01 0.41 5 5.65805339285714 5 5.65805339285714 5.59814624985631 5.59814624985631 Yes 1.0107012465068 0.0599071430008333 C23H19ClN2O6 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4c(CCl)c5cc6OCCOc6cc5nc34)C2=O WJHZRWBKASGXFE-UHFFFAOYSA-N 15-chloromethyl-8-ethyl-8-hydroxy-2,3,8,9,12,14-hexahydro-11H-[1,4]dioxino[3,2-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-9,12-dione 78949 Y 0.41 1.01 0.21 10 6.68425178571428 10 6.68425178571429 4.58075138852303 4.58075138852303 Yes 1.4592042262895 2.10350039719126 C25H27N3O4 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4c(CCNC(C)C)c5ccccc5nc34)C2=O LNHWXBUNXOXMRL-UHFFFAOYSA-N 4-Ethyl-4-hydroxy-11-(2-isopropylamino-ethyl)-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 79611 N, Y 0.295714285714286 0.581428571428571 0.152857142857143 7 5.82950172193878 7 6.06651116071429 5.66660001998191 6.1543423367538 Yes 0.985728584593843 -0.0878311760395123 C26H29FN6O4 CCC1=CN=C(NCc2ccc3CCCNc3n2)C(=O)N1CC(=O)N[C@@H](CC(=O)O)c4cccc(F)c4 XGBKKOOTEJXBQX-NRFANRHFSA-N (S)-3-(2-{6-Ethyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyrazin-1-yl}-acetylamino)-3-(3-fluoro-phenyl)-propionic acid 80082 N, Y 0.295714285714286 0.581428571428571 0.152857142857143 7 5.70707410714286 7 6.19693125 5.75239127985403 6.1543423367538 Yes 1.0069201404335 0.0425889132462007 C27H29FN6O4 OC(=O)C[C@H](NC(=O)CN1C(=O)C(=NC=C1C2CC2)NCc3ccc4CCCNc4n3)c5cccc(F)c5 PLPDPJUYPOKPOK-NRFANRHFSA-N (S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyrazin-1-yl}-acetylamino)-3-(3-fluoro-phenyl)-propionic acid 79346 N, Y 0.867142857142857 0.295714285714286 0.152857142857143 7 5.26246875 7 5.97141875 5.08409300682253 5.07550152403088 Yes 1.17651797004242 0.89591722596912 C28H30N6O6 OC(=O)C[C@H](NC(=O)CN1C(=O)C(=NC=C1C2CC2)NCc3ccc4CCCNc4n3)c5ccc6OCOc6c5 JDAGFAQRQYOYIN-FQEVSTJZSA-N (S)-3-Benzo[1,3]dioxol-5-yl-3-(2-{6-cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyrazin-1-yl}-acetylamino)-propionic acid 80278 N, Y 0.41 0.61 0.21 5 6.0375425 5 6.0375425 4.83678139311623 5.2388423367538 Yes 1.15245737739478 0.7987001632462 C25H26ClFN6O4 CC1=C(Cl)N=C(NCc2ccc3CCCNc3n2)C(=O)N1CC(=O)N[C@@H](CC(=O)O)c4cccc(F)c4 ASSOJPJBNSNTEH-IBGZPJMESA-N (S)-3-(2-{5-Chloro-6-methyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyrazin-1-yl}-acetylamino)-3-(3-fluoro-phenyl)-propionic acid 80385 N, Y 0.152857142857143 0.867142857142857 0.295714285714286 7 5.66308928571429 7 5.63403125 5.70686880491235 5.77374059094477 Yes 0.975802629379664 -0.13970934094477 C28H23Br2N3O7 COC1C(CO)OC(C(O)C1O)n2c3ccc(Br)cc3c4c5C(=O)N(C)C(=O)c5c6c7cc(Br)ccc7[nH]c6c24 DEZGMCLFUSECBD-UHFFFAOYSA-N 3,9-dibromo-12-(3,4-dihydroxy-6-hydroxymethyl-5-methoxytetrahydro-2H-2-pyranyl)-6-methyl-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione 81416 Y 1.01 1.01 1.01 4 6.6781875 4 6.6781875 7.40884356372502 6.82016279882179 Yes 0.97918300442237 -0.14197529882179 C47H50ClNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(Cl)cc6)c7ccccc7)C(=C1C5(C)C)C CFCVIJYLRRCBFF-MZXODVADSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-[(4-chlorophenyl)formamido]-2-hydroxy-3-phenylpropanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-(4-chlorophenylcarboxamido)-2-hydroxy-3-phenylpropanoate, Taxol analogue 1798505 Y 0.343333333333333 1.01 0.343333333333333 3 6.21925744047619 3 6.21925744047619 6.29594257644185 6.29594257644185 Yes 0.987819911786902 -0.0766851359656613 C32H43ClN2O9 CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]3(C)O[C@@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 OPQNCARIZFLNLF-KUDLRRJMSA-N 22-chloro-8-hydroxy-7,23-dimethoxy-3,13,16,20-tetramethyl-10,19-dioxo-11,15-dioxa-9,20-diazatetracyclo[19.3.1.18,12.014,16]hexacosa-1(24),3,5,21(25),22-pentaen-17-yl 2-methylpropanoate, Ansamitocin P3 ANSAMITOCIN P3 81781 Y 1.01 1.01 0.41 5 5.686 5 5.686 5.83103562131956 5.83103562131956 Yes 0.975126953299809 -0.14503562131956 C54H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)c8ccccc8 WUYSDGRZLONURT-PUFPEYIYSA-N 7-benzoyl taxol, 7-benzoyltaxol, Paclitaxel C7 benzoic acid ester, Paclitaxel analogue, Taxol analogue PACLITAXEL C7 BENZOIC ACID ESTER 83306 N, Y 1.01 0.676666666666667 1.01 3 5.62636235119048 3 5.62636235119048 3.72447916666667 3.72447916666667 Yes 1.51064406576503 1.90188318452381 C19H25NO2 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(=N)C(=C4)O)[C@@H]1CC[C@@H]2O YGUDSHNFKIPBGA-GVYRHCHYSA-N (1S,3aS,3bR,10bS,12aS)-8-Amino-1-hydroxy-12a-methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclohepta[a]cyclopenta[f]naphthalen-7-one 83370 N, Y 1.01 0.676666666666667 1.01 3 5.39459151785714 3 5.39459151785714 2.75340459851906 2.75340459851906 Yes 1.95924402855965 2.64118691933808 C19H25NO2 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(=O)C(=C4)N)[C@@H]1CC[C@@H]2O ZPRUEJRUEIGLKM-GVYRHCHYSA-N (1S,3aS,3bR,10bS,12aS)-7-Amino-1-hydroxy-12a-methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclohepta[a]cyclopenta[f]naphthalen-8-one 82592 Y 1.01 1.01 1.01 3 6.65247321428572 3 6.65247321428572 4.25166867521746 4.25166867521746 Yes 1.56467347821864 2.40080453906826 C21H29NO2 CN(C)C1=CC2=C(C=CC1=O)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC2 LWHRBVQKKQECBJ-IQYLVTRLSA-N (1S,3aS,3bR,10bS,12aS)-7-Dimethylamino-1-hydroxy-12a-methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclohepta[a]cyclopenta[f]naphthalen-8-one 83244 Y 1.01 1.01 1.01 3 7.18313392857143 3 7.18313392857143 4.38801148256492 4.38801148256492 Yes 1.6369906863536 2.79512244600651 C20H27NO2 C\N=C/1\C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)C2=CC=C1O TVJLLBQTKAGSCH-ZGMAETJZSA-N (1S,3aS,3bR,10bS,12aS)-1-Hydroxy-12a-methyl-7-methylamino-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclohepta[a]cyclopenta[f]naphthalen-8-one 83276 Y 1.01 1.01 1.01 3 6.42634821428572 3 6.42634821428572 4.25166867521746 4.25166867521746 Yes 1.51148847786382 2.17467953906826 C21H29NO2 CN(C)C1=CC=C2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O AFYIOOKWTSDHEA-IQYLVTRLSA-N (1S,3aS,3bR,10bS,12aS)-8-Dimethylamino-1-hydroxy-12a-methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclohepta[a]cyclopenta[f]naphthalen-7-one 83305 Y 1.01 1.01 1.01 3 7.28458035714285 3 7.28458035714285 4.38801148256492 4.38801148256492 Yes 1.66010968432671 2.89656887457793 C20H27NO2 C\N=C\1/C=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4(C)[C@@H](O)CC[C@@H]34)C=C1O ZOEOHAILNDRJRU-ZGMAETJZSA-N (1S,3aS,3bR,10bS,12aS)-1-Hydroxy-12a-methyl-8-methylamino-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclohepta[a]cyclopenta[f]naphthalen-7-one 83637 N, Y 1.01 0.676666666666667 1.01 3 5.66041071428571 3 5.66041071428571 4.17646291181478 4.17646291181478 Yes 1.35531209873144 1.48394780247093 C21H26O2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(=CC=C34)C=C)[C@@H]1CC[C@@H]2O WZWXMELSRJQVED-SACAXFFCSA-N (1S,3aS,3bR,10bS,12aS)-1-Hydroxy-12a-methyl-8-vinyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-cyclohepta[a]cyclopenta[f]naphthalen-7-one 83703 Y 0.51 1.01 0.51 2 6.7763125 2 6.7763125 6.1806400041011 6.1806400041011 Yes 1.09637715438913 0.5956724958989 C49H53NO16 COC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)C6[C@@]7(COC7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C UHVOTJLTNUDMSF-OHSGHMANSA-N 2'-Oxycarbonylpaclitaxel analogue 83780 N, Y 0.51 0.51 0.51 2 5.51178125 2 5.51178125 5.97371860339456 5.97371860339456 Yes 0.922671725258022 -0.46193735339456 C55H57NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)OCc6ccccc6)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C1C5(C)C)C VWNYXOYSAFBZTM-GGWYEULXSA-N 2'-Oxycarbonylpaclitaxel analogue 83781 N, Y 0.51 0.51 0.51 2 6.26826339285714 2 6.26826339285714 5.79851343937491 5.79851343937491 Yes 1.08101213498832 0.46974995348223 C51H57NO16 CC(C)OC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)C6[C@@]7(COC7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C VQCSXROGIUBXOK-CSZXXSHRSA-N 2'-Oxycarbonylpaclitaxel analogue 83782 Y 0.51 1.01 0.51 2 6.20385714285714 2 6.20385714285714 6.3537495836268 6.3537495836268 Yes 0.976408821468834 -0.14989244076966 C50H55NO16 CCOC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)C6[C@@]7(COC7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C VXRZHIJQQVCUJG-WIBKUTNRSA-N 2'-Oxycarbonylpaclitaxel analogue 84000 N, Y 0.51 0.51 0.51 2 6.20385714285714 2 6.20385714285714 5.92268350027378 5.92268350027378 Yes 1.04747402804326 0.28117364258336 C50H53NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)OC=C)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C CSWAQQBOLWQOTN-WIBKUTNRSA-N 2'-Oxycarbonylpaclitaxel analogue 84001 Y 0.51 1.01 0.51 2 5.4405 2 5.4405 5.85069570247633 5.85069570247633 Yes 0.929889414296028 -0.41019570247633 C54H55NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)Oc6ccccc6)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C1C5(C)C)C PGGOZALSULPXFW-CQXILBQKSA-N 2'-Oxycarbonylpaclitaxel analogue 84629 N, Y 0.51 0.51 0.51 2 5.46383337983631 2 5.4638333798363 6.20972143960329 6.20972143960329 Yes 0.879883813304412 -0.745888059766985 C56H60N2O16 CN(C)c1cccc(OC(=O)O[C@H]([C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)C7[C@@]8(COC8C[C@H](O)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C)c1 IGKWEWQBZGEHAX-KQLFBHOASA-N 2'-Oxycarbonylpaclitaxel analogue 84295 Y N, Y 0.267142857142857 0.295714285714286 0.0671428571428571 70 5.00003267857143 70 potent 7.473875 7.0904975 2.8344961320771 2.8344961320771 No 2.50150191413531 4.2560013679229 C16H17N3O5 COC1=C(C)C(=O)c2c(C1=O)c(COC(=O)N)c3C4C(Cn23)N4C FSJQMPDKDHPEJH-UHFFFAOYSA-N Aziridinomitosene Analogue, SID416674, {11-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),7,11-trien-8-yl}methyl carbamate 85509 N, Y 0.21 0.21 0.21 5 5.52921100348458 5 6.08103183471286 4.53838056147517 4.53838056147517 Yes 1.33991227759363 1.54265127323769 C63H86N6O14 CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)c2ccc(cc2)C(=O)c3ccccc3)[C@@H](C)OC(=O)[C@H](Cc4ccc(OC)cc4)N(C)C(=O)C5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C JFXQLHCQRRGXRY-FPZCYLBBSA-N Derivative of Didemnin, Didemnin derivative 86102 Y Y 0.667407407407407 1.01 0.537777777777778 216 7.55148654100529 216 potent 7.55325 7.54679394673123 4.685282296312 4.73291881919849 Yes 1.5945327260038 2.81387512753274 C29H38O4 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)O KQJSQWZMSAGSHN-JJWQIEBTSA-N (2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-picene-2-carboxylic acid, (2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid, CELASTROL, Celastrol, SID114102, celastrol CELASTROL 86900 Y 0.0814285714285714 1.01 0.224285714285714 14 7.80909375 14 7.80909375 5.80798383543568 5.80798383543568 Yes 1.34454467699361 2.00110991456432 C48H63N3O14 CC(=O)O[C@@]12CO[C@@H]1CC[C@@]3(C)[C@@H]4O[C@H](CN5CCOCC5)O[C@@H]4C6=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c7ccccc7)[C@H]23)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c8ccccn8 FPXXOTBTDWZLCK-CFGKGYHTSA-N 7-deoxy-9,10-O-acetal taxane analogue 86901 Y 0.121111111111111 1.01 0.343333333333333 9 7.49921875 9 7.49921875 5.98535428800237 5.98535428800237 Yes 1.25292812908873 1.51386446199763 C49H65N3O14 CC(=O)O[C@@]12CO[C@@H]1CC[C@@]3(C)[C@@H]4O[C@H](CN5CCOCC5)O[C@@H]4C6=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c7ccccc7)[C@H]23)C6(C)C)OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)c8ccccn8 ZUSCSRIOKCRUQL-VQMXMMEQSA-N 7-deoxy-9,10-O-acetal taxane analogue 87030 Y 0.0869230769230769 1.01 0.240769230769231 13 7.28990625 13 7.28990625 6.4176220947269 6.4176220947269 Yes 1.13592014961271 0.872284155273099 C51H61N3O13 CC(=O)O[C@@]12CO[C@@H]1CC[C@@]3(C)[C@@H]4O[C@H](CN5CCOCC5)O[C@@H]4C6=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c7ccccc7)[C@H]23)C6(C)C)OC(=O)[C@](C)(O)[C@@H](NC(=O)c8ccccc8)c9ccccn9 XDKZKTDIMGWEED-WEAOGOLXSA-N 7-deoxy-9,10-O-acetal taxane analogue 87031 Y 0.343333333333333 1.01 1.01 3 7.406875 3 7.406875 6.15151016579816 6.15151016579816 Yes 1.20407425174741 1.25536483420184 C49H64N2O14 CC(=O)O[C@@]12CO[C@@H]1CC[C@@]3(C)[C@@H]4O[C@H](CN5CCOCC5)O[C@@H]4C6=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c7ccccc7)[C@H]23)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8 ILHNNJJLFLLQRL-YJEUMDQBSA-N 7-deoxy-9,10-O-acetal taxane analogue 87032 Y 0.343333333333333 1.01 1.01 3 7.406875 3 7.406875 6.1254773051213 6.1254773051213 Yes 1.20919148517739 1.2813976948787 C50H66N2O14 CC(=O)O[C@@]12CO[C@@H]1CC[C@@]3(C)[C@@H]4O[C@H](CN5CCOCC5)O[C@@H]4C6=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c7ccccc7)[C@H]23)C6(C)C)OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8 BYPDXYWUMYXBBE-CEUQPVDFSA-N 7-deoxy-9,10-O-acetal taxane analogue 369669 N, Y 0.474285714285714 0.367142857142857 0.224285714285714 56 5.89954677143614 56 5.14292834821429 6.7458024673862 6.76087856107726 Yes 7.78509647046014 0.760689354460883 -1.61795021286297 C54H90N6O18 CC(C)[C@H]1NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C FCFNRCROJUBPLU-DNDCDFAISA-N 6,9,12,18,21,24,30,33,36-Nonaisopropyl-3,15,27-trimethyl-1,4,10,16,22,28-hexaoxa-7,13,19,25,31,34-hexaaza-cyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecaone (Valinomycin), Valinomycin, valinomycin, vallinomycin VALINOMYCIN 88859 Y 1.01 1.01 0.117142857142857 28 5.2608400297619 28 5.81602083333333 8.72207863700361 9.78582980624064 Yes 9.78582980624064 0.594330879290822 -3.96980897290731 C34H46ClN3O10 CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 WKPWGQKGSOKKOO-RSFHAFMBSA-N 022-chloro-8-hydroxy-7,23-dimethoxy-3,13,16,20-tetramethyl-10,19-dioxo-11,15-dioxa-9,20-diazatetracyclo[19.3.1.18,12.014,16]hexacosa-1(25),3,5,21,23-pentaen-17-yl 2-dimethylcarboxamidopropanoate (Maytansine), Maytansine, maytansine MAYTANSINE 90304 Y 0.41 1.01 0.21 5 5.39169583333333 5 5.39169583333333 3.96858317345756 3.96858317345756 Yes 1.35859464138077 1.42311265987577 C40H70BrNO12 [Br-].CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)[N+](C)(C)CC#C)[C@]4(C)C[C@@H](C)C(O4)[C@H](C)[C@@H](O)[C@]1(C)O SWWGTIZLXJPPLM-ZBJJUFLDSA-M {2-[5-Ethyl-3,4-dihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxa-bicyclo[10.2.1]pentadec-11-yloxy]-3-hydroxy-6-methyl-tetrahydro-pyran-4-yl}-dimethyl-prop-2-ynyl-ammonium bromide 1543518 Y 0.41 1.01 0.21 5 7.13225833333333 5 7.13225833333333 4.05263370903914 4.05263370903914 Yes 1.75990697541337 3.07962462429419 C39H70INO12 [I-].CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([C@H]3O)[N+](C)(C)CC)[C@]4(C)CC(=C(O4)[C@H](C)[C@@H](O)[C@]1(C)O)C WNPLUUUCGAOLFE-YVCBQEPTSA-M Ethyl-{2-[5-ethyl-3,4-dihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxa-bicyclo[10.2.1]pentadec-1(14)-en-11-yloxy]-3-hydroxy-6-methyl-tetrahydro-pyran-4-yl}-dimethyl-ammonium iodide 1543519 Y 0.41 1.01 0.21 5 7.88077976190477 5 7.88077976190477 4.09964109304666 4.09964109304666 Yes 1.92230968102824 3.78113866885811 C40H70BrNO12 [Br-].CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([C@H]3O)[N+](C)(C)CC=C)[C@]4(C)CC(=C(O4)[C@H](C)[C@@H](O)[C@]1(C)O)C QJJSKYOLZLRVSZ-PZYONFNHSA-M Allyl-{2-[5-ethyl-3,4-dihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxa-bicyclo[10.2.1]pentadec-1(14)-en-11-yloxy]-3-hydroxy-6-methyl-tetrahydro-pyran-4-yl}-dimethyl-ammonium bromide 1543520 Y 0.41 1.01 0.21 5 7.04626726190477 5 7.04626726190477 4.06751249819332 4.06751249819332 Yes 1.73232836163 2.97875476371145 C40H68BrNO12 [Br-].CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([C@H]3O)[N+](C)(C)CC#C)[C@]4(C)CC(=C(O4)[C@H](C)[C@@H](O)[C@]1(C)O)C ZOHDUFPCDMXVQO-PZYONFNHSA-M {2-[5-Ethyl-3,4-dihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxa-bicyclo[10.2.1]pentadec-1(14)-en-11-yloxy]-3-hydroxy-6-methyl-tetrahydro-pyran-4-yl}-dimethyl-prop-2-ynyl-ammonium;bromide 91040 Y 0.41 1.01 0.21 5 7.88077976190477 5 7.88077976190477 4.09964109304666 4.09964109304666 Yes 1.92230968102824 3.78113866885811 C40H72BrNO12 [Br-].CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)[N+](C)(C)CC=C)[C@]4(C)C[C@@H](C)C(O4)[C@H](C)[C@@H](O)[C@]1(C)O NEDZJLDFACMGGZ-ZBJJUFLDSA-M Allyl-{2-[5-ethyl-3,4-dihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxa-bicyclo[10.2.1]pentadec-11-yloxy]-3-hydroxy-6-methyl-tetrahydro-pyran-4-yl}-dimethyl-ammonium bromide 90751 Y 0.41 1.01 0.21 5 7.96677083333333 5 7.96677083333333 4.56580672951919 4.56580672951919 Yes 1.74487693091036 3.40096410381414 C38H70INO12 [I-].CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC(C3O)[N+](C)(C)C)[C@]4(C)C[C@@H](C)C(O4)[C@H](C)[C@@H](O)[C@]1(C)O ZTZUMCRGXRIYAC-ZHIKRYESSA-M {2-[5-Ethyl-3,4-dihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxa-bicyclo[10.2.1]pentadec-11-yloxy]-3-hydroxy-6-methyl-tetrahydro-pyran-4-yl}-trimethyl-ammonium iodide 1543521 Y 0.41 1.01 0.21 5 7.96677083333333 5 7.96677083333333 4.51879934551166 4.51879934551166 Yes 1.76302823475585 3.44797148782167 C38H68INO12 [I-].CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([C@H]3O)[N+](C)(C)C)[C@]4(C)CC(=C(O4)[C@H](C)[C@@H](O)[C@]1(C)O)C DFFFNXMXDUQBBV-YOAIZIPKSA-M {2-[5-Ethyl-3,4-dihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxa-bicyclo[10.2.1]pentadec-1(14)-en-11-yloxy]-3-hydroxy-6-methyl-tetrahydro-pyran-4-yl}-trimethyl-ammonium iodide 1799317 N, Y 0.41 0.61 0.21 5 8.35434375000001 5 8.35434375000001 2.31435147132319 2.31435147132319 Yes 3.60979905321967 6.03999227867682 C38H67NO12 CCC1OC(=O)C(C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)C(C)[C@@H](O[C@@H]3O[C@H](C)C[C@H]([C@H]3O)N(C)CC)[C@]4(C)CC(=C(O4)[C@H](C)[C@@H](O)[C@]1(C)O)C UTTLXGDLSXWDJI-ORJCXFTQSA-N 5-Ethyl-11-[4-(ethyl-methyl-amino)-3-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy]-3,4-dihydroxy-9-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydro-pyran-2-yloxy)-2,4,8,10,12,14-hexamethyl-6,15-dioxa-bicyclo[10.2.1]pentadec-1(14)-en-7-one 641152 Y 1.01 1.01 1.01 30 6.30201875 30 6.30201875 6.0355308074132 6.0355308074132 Yes 1.04415319067869 0.266487942586802 C29H44O9 CC12CCC(CC1CCC3C2CC[C@]4(C)C(CCC34O)C5=CC(=O)OC5)O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O CMHWMOGWFZWDMR-YYFQVYEJSA-N 4-[14-Hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 1797635 Y 1.01 1.01 1.01 90 5.954203125 90 5.954203125 5.25573102634856 5.25573102634856 Yes 1.13289723068966 0.698472098651438 C29H44O9 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5)O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O CMHWMOGWFZWDMR-ANMMABRESA-N 4-[14-Hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 1064079 N, Y 0.980588235294118 0.539411764705882 0.745294117647059 34 5.05294908088235 34 6.451411328125 4.80317700277521 4.4193124526913 Yes 1.45982240386651 2.0320988754337 C29H44O7 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2 NQOMDNMTNVQXRR-WQLPVBBFSA-N 4-[3-(4,5-Dihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one, Digitoxigen 2,6-dideoxy-beta-D-ribo-hexopyranoside 1064110 Y 0.867142857142857 1.01 0.606638655462185 119 7.67721217987195 119 7.46029951298701 5.36812142059347 5.36424552567033 Yes 5.36424552567033 1.39074534849051 2.09605398731668 C29H44O8 C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O WQMLFJWIKARBFW-BKKMTDGVSA-N (2S,3R,4R,5R,6R)-3,4,5,6-tetrahydro-2-methyl-6-(Digitoxigenoxy)-12H-pyran-3,4,5-triol, (2S,3R,4R,5R,6R)-3,4,5,6-tetrahydro-2-methyl-6-(Digitoxigenoxy)-2H-pyran-3,4,5-triol, 4-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one, 4-[14-Hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 1798755 Y 1.01 1.01 1.01 30 5.1336875 30 5.1336875 5.01017780311138 5.01017780311138 Yes 1.02465175922737 0.123509696888619 C29H44O9 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5)O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O CMHWMOGWFZWDMR-LNXJXJSISA-N 4-[3-(4,5-Dihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 91714 Y N, Y 0.173793103448276 0.587586206896552 0.0531034482758621 116 5.57226595853859 116 potent 6.3315 6.31905316091954 2.000562934998 2 No 2 3.15952658045977 4.31905316091954 C7H6O4 OC1OCC=C2OC(=O)C=C12 ZRWPUFFVAOMMNM-UHFFFAOYSA-N 4-Hydroxy-4H,6H-furo[3,2-c]pyran-2-one, 4-hydroxy-4,6-dihydro-2H-furo[3,2-c]pyran-2-one, PATULIN, Patulin, SID26749249, SID26753752, SID73831, patulin PATULIN 91462 Y 0.724285714285714 1.01 0.295714285714286 7 5.58471875 7 5.58471875 6.89443054737104 6.89443054737104 Yes 7.21333333333333 0.810033361222204 -1.30971179737104 C24H28N4O4 CN(C)CCC(=O)Nc1ccc(NC(=O)CCN(C)C)c2C(=O)c3ccccc3C(=O)c12 MOLNOJMQDXFBME-UHFFFAOYSA-N 3-Dimethylamino-N-[4-(3-dimethylamino-propionylamino)-9,10-dioxo-9,10-dihydro-anthracen-1-yl]-propionamide 91321 N, Y 0.9475 0.26 0.9475 16 5.12374665178571 16 5.01169642857143 4.8344503183001 7.1689006366002 Yes 0.699088560801729 -2.15720420802877 C21H23NO5S COc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(O)c1OC)SC OKLXLMMYQQPTCJ-HNNXBMFYSA-N N-((S)-1-Hydroxy-2,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1-Hydroxy-2,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 92030 N, Y 1.01 0.343333333333333 1.01 15 6.809625 15 6.809625 2 2 Yes 3.4048125 4.809625 C27H29NO7S CSC1=CC=C2C(=CC1=O)[C@H](CCc3cc(O)c(O)c(O)c23)NC(=O)C45CCC(C)(C(=O)O4)C5(C)C ASLSALSNUSHVJR-HYOVDPQQSA-N 4,7,7-Trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid ((S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-amide 91914 N, Y 0.393561643835616 0.516849315068493 0.215479452054795 73 6.60569508317025 73 5.97708035714286 2.42102609811255 2 Yes 2 2.98854017857143 3.97708035714286 C24H20FNO5S CSC1=CC=C2C(=CC1=O)[C@H](CCc3cc(O)c(O)c(O)c23)NC(=O)c4ccc(F)cc4 SCUJEBAIJFDIMZ-KRWDZBQOSA-N 4-Fluoro-N-((S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-benzamide, SID501094 92890 N, Y 0.51 0.51 0.51 2 5.17590625 2 5.17590625 4.9044370694066 4.9044370694066 Yes 1.0553517512309 0.2714691805934 C28H40O6 C[C@@H]([C@H]1OC(C)(C)OC1\C=C(/C)\C(=O)O)C2=CC[C@@]3(C)C[C@@H]4[C@H](C)CC[C@@H]4\C(=C/C[C@H]23)\C(=O)O KYAGGFDVLXQVAI-WNHGOZILSA-N (E)-7-{1-[(R)-5-((E)-2-Carboxy-propenyl)-2,2-dimethyl-[1,3]dioxolan-4-yl]-ethyl}-1,9a-dimethyl-1,2,3,3a,6,6a,9,9a,10,10a-decahydro-dicyclopenta[a,d]cyclooctene-4-carboxylic acid 93969 N, Y 0.343333333333333 0.898888888888889 0.232222222222222 9 5.20850744047619 9 5.20850744047619 3.92415706569972 3.92415706569972 Yes 1.32729331504152 1.28435037477647 C30H37NO6 C[C@H]1C\C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]4[C@H](Cc5ccccc5)NC(=O)[C@@]24[C@H](OC(=O)C)\C=C\[C@@](C)(O)C1=O XHEQULXTQLICFN-QDNKZWAGSA-N 17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-(1R,2R,5R,7S,11R,12S,14R,15S,16R,17S)-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl acetate, Cytochalasin Q CYTOCHALASIN Q 95046 N, Y 0.957368421052631 0.904736842105263 0.799473684210526 19 5.69749436090226 19 6.03141281512605 6.26265407962769 5.71183027886114 Yes 1.05595098605217 0.319582536264913 C19H22O7 COc1ccc(cc1O)[C@@H]2OCO[C@H]2c3cc(OC)c(OC)c(OC)c3 IGNXTCFTYHDNNY-ROUUACIJSA-N 2-Methoxy-5-[(4S,5S)-5-(3,4,5-trimethoxy-phenyl)-[1,3]dioxolan-4-yl]-phenol, 2-methoxy-5-((4S,5S)-5-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-4-yl)phenol 95048 Y 1.01 1.01 1.01 17 5.69694406512605 17 5.69694406512605 5.38605457335137 5.38605457335137 Yes 1.05772119230148 0.310889491774685 C19H22O7 COc1ccc(cc1O)[C@H]2OCO[C@@H]2c3cc(OC)c(OC)c(OC)c3 IGNXTCFTYHDNNY-QZTJIDSGSA-N 2-Methoxy-5-[(4R,5R)-5-(3,4,5-trimethoxy-phenyl)-[1,3]dioxolan-4-yl]-phenol, 2-methoxy-5-((4R,5R)-5-(3,4,5-trimethoxyphenyl)-1,3-dioxolan-4-yl)phenol 95663 Y N, Y 0.272295081967213 0.944426229508197 0.0263934426229508 61 3.35966374536495 61 ultrapotent 8.37175 5.82847395833333 5.33200518958756 4.30137811053957 No 1.35502478706811 1.52709584779376 C64H90N12O16 CCC(C)C1NC(=O)C(NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)CC)c4N=C23)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O XLGPRYUFOGVPMM-UHFFFAOYSA-N 2-Amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid bis-[(5-sec-butyl-12-isopropyl-9,13,16-trimethyl-4,7,11,14,17-pentaoxo-hexadecahydro-10-oxa-3a,6,13,16-tetraaza-cyclopentacyclohexadecen-8-yl)-amide], SID552240 1503827 N, Y 0.787777777777778 0.787777777777778 0.676666666666667 9 6.38600942460318 9 7.14587053571429 8.39618832595679 8.39618832595679 Yes 8.58931068779386 0.851085070784186 -1.2503177902425 C54H74N2O10 C[C@@H]1[C@H]2CC=C3[C@@H]4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](CC[C@@H]9[C@@H]8C[C@@H](O)[C@@]%10(C)C9=C[C@@H]%11O[C@@]%12(CC[C@](C)(O)CO%12)[C@@H](C)[C@]%10%11O)Cc7nc6C[C@]5(C)[C@@]4(O)CC(=O)[C@]23CO[C@]1%13OC(C)(C)C[C@H]%13O BTYKYELOCDEYNL-SEUYVTEWSA-N Cephalostatin 16, cephalostatin 16 CEPHALOSTATIN 16 98866 Y 1.01 1.01 0.343333333333333 3 5.26228705357143 3 5.26228705357143 5.01664108089836 5.01664108089836 Yes 1.04896622435446 0.24564597267307 C25H29N5O2S CN(C)CCNC(=O)c1cccc2c(C(=O)NCCN(C)C)c3sc4ccccc4c3nc12 HKRAPPCAVXBLDA-UHFFFAOYSA-N 11-Thia-5-aza-benzo[b]fluorene-6,10-dicarboxylic acid bis-[(2-dimethylamino-ethyl)-amide] 1050333 Y N, Y 0.44010752688172 0.923978494623656 0.364838709677419 93 7.08153177003328 93 potent 7.62428571428571 6.73967788052721 4.1713279695667 4.34974763988729 Yes 1.54944112589986 2.38993024063992 C20H28O3 CCOc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O GZGPTTWIZTVHKE-BKRJIHRRSA-N (13S,17S)-2-Ethoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol, 2-Ethoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol, SID514113 99284 N, Y 0.0869230769230769 0.163846153846154 0.394615384615385 13 5.31865625 13 5.2444609375 5.35877829825397 5.39239556890949 Yes 0.97256606465178 -0.147934631409489 C25H34O8 C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)CCC(=O)O)[C@@]4(C)C[C@H](O)[C@H]23 VWQWXZAWFPZJDA-CGVGKPPMSA-N Cortisol 21-hemisuccinate, HYDROCORTISONE HEMISUCCINATE, Hydrocortisone Hemisuccinate, Hydrocortisone hemisuccinate, SID56422426, SID855704, Succinic acid mono-[2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] ester HYDROCORTISONE HEMISUCCINATE 100441 N, Y 0.61 0.31 0.61 10 5.05057209821429 10 5.43348363095238 4.64564833048893 4.95741729880007 Yes 4.81954393554187 1.09603111932246 0.47606633215231 C20H12O6 O=C1OCc2cc3cc4OCOc4cc3c(c5ccc6OCOc6c5)c12 YMGOOHXUOWZQOE-UHFFFAOYSA-N 5-Benzo[1,3]dioxol-5-yl-8H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, Taiwanin C TAIWANIN C 1387051 N, Y 1.01 0.41 1.01 15 5.5480625 15 5.5480625 2.83419147643479 2.83419147643479 Yes 1.95754681577798 2.71387102356521 C21H38N2O3 CN(C)CCO\N=C\[C@H]1CC[C@]2(O)CC(CC[C@]12C)[C@@H]3CC[C@@H](O)CC3 BXTBYVDGHWICHN-ZQJNLCJJSA-N (trans)3a-Hydroxy-5-(4-hydroxy-cyclohexyl)-7a-methyl-octahydro-indene-1-carbaldehyde O-(2-dimethylamino-ethyl)-oxime 1321380 Y N, Y 0.514672897196262 1.00065420560748 0.467943925233645 107 7.49443485480641 107 ultrapotent 8.246125 8.19712213541667 5.4396509259807 5.57188856626851 Yes 1.47115686861381 2.62523356914816 C33H40N4O6 O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc4ccccc4)NC1=O)[C@@H]5CO5 LLOKIGWPNVSDGJ-AFBVCZJXSA-N (S)-5,8-Dibenzyl-11-((S)-6-oxiranyl-6-oxo-hexyl)-decahydro-3a,6,9,12-tetraaza-cyclopentacyclododecene-4,7,10,13-tetraone, 4-Oxo-4H-pyran-2-carboxylic acid [(R)-1-benzylcarbamoyl-2-(3-hydroxycarbamoyl-propylsulfanyl)-ethyl]-amide, 5,8-Dibenzyl-11-(6-oxiranyl-6-oxo-hexyl)-decahydro-3a,6,9,12-tetraaza-cyclopentacyclododecene-4,7,10,13-tetraone, 5,8-Dibenzyl-11-(6-oxiranyl-6-oxo-hexyl)-decahydro-3a,6,9,12-tetraaza-cyclopentacyclododecene-4,7,10,13-tetraone (Trapoxin B), SID527124, Trapoxin B TRAPOXIN B 100937 N, Y 0.867142857142857 0.867142857142857 0.724285714285714 7 6.19324298469388 7 6.61497544642858 5.15124309997597 5.15124309997597 Yes 1.28415128504796 1.46373234645261 C31H34N2O12 COCC(NC1CC(O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)CO)OC(C)C1O)C#N GYCDKMVFGHDCQH-BUWIWYQNSA-N 2-{3-Hydroxy-2-methyl-6-[3,5,12-trihydroxy-3-(2-hydroxy-acetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-naphthacen-1-yloxy]-tetrahydro-pyran-4-ylamino}-3-methoxy-propionitrile 101517 Y 0.828181818181818 1.01 0.191818181818182 11 5.19390340909091 11 5.3041171875 3.62368521031361 3.53333986258534 Yes 1.50116246774489 1.77077732491466 C21H22N8O5 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CC(=C)C(=O)O)C(=O)O QOCGFUBRPXAZJX-UHFFFAOYSA-N 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-4-methylene-pentanedioic acid 102282 N, Y 0.4475 0.5725 0.3225 16 5.63358551897322 16 5.63358551897321 2.56430706454007 2.56430706454007 Yes 2.19692313641995 3.06927845443314 C17H19N5O2 CCOC(=O)Nc1cc2NC(C)C(=Nc2c(N)n1)c3ccccc3 XXBDOTXPQDVHIP-UHFFFAOYSA-N (5-Amino-2-methyl-3-phenyl-1,2-dihydro-pyrido[3,4-b]pyrazin-7-yl)-carbamic acid ethyl ester, ethyl N-{5-amino-2-methyl-3-phenyl-1H,2H-pyrido[3,4-b]pyrazin-7-yl}carbamate 103903 Y N, Y 0.696915887850467 0.939906542056075 0.570747663551402 214 8.31913960280374 214 ultrapotent 8.331375 8.25436397058824 5.5224321104221 5.37891052492649 Yes 1.53457915545101 2.87545344566175 C22H22O7 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24 ZGLXUQQMLLIKAN-SVIJTADQSA-N (-)-Deoxypodophyllotoxin, (-)-deoxypodophyllotoxin, (5R,5aR,8aR)-5-(3,4,5-Trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 4-Deoxypodophyllotoxin, DeoxyPodophyllotoxin, Deoxypodophyllotoxin, Desoxypodophyllotoxin, SID473592, beta-apopicropodophyllin, deoxypodophyllotoxin, desoxypodophyllotoxin DESOXYPODOPHYLLOTOXIN 104637 Y 1.01 1.01 0.51 2 5.64628794642857 2 5.64628794642858 3.4150268338626 3.4150268338626 Yes 1.65336561646934 2.23126111256598 C31H35NO13 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC6C(OC(CO)N6CCO)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO JELHTSMRGPGVQF-DOONYGDDSA-N 6,8,11-Trihydroxy-8-(2-hydroxy-acetyl)-10-[1-(2-hydroxy-ethyl)-2-hydroxymethyl-4-methyl-hexahydro-pyrano[4,3-d]oxazol-6-yloxy]-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione 105205 N, Y 1.01 0.76 0.26 4 5.71691294642858 4 5.71691294642858 3.33208333333333 3.33208333333333 Yes 1.71571727790779 2.38482961309525 C29H33NO12 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(NCCO)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO XZJOMGCCXRRFJX-MVGXARHUSA-N 6,8,11-Trihydroxy-8-(2-hydroxy-acetyl)-10-[5-hydroxy-4-(2-hydroxy-ethylamino)-6-methyl-tetrahydro-pyran-2-yloxy]-1-methoxy-7,8,9,10-tetrahydro-naphthacene-5,12-dione 105171 Y Y 0.343333333333333 1.01 0.0997435897435897 78 7.58579834401709 78 potent 7.663125 7.62815416666667 5.67306876593763 5.64719247823144 Yes 1.35078699656003 1.98096168843523 C21H16N2O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc6OCOc6cc5nc34)C2=O RPFYDENHBPRCTN-NRFANRHFSA-N (20S)-7-ethyl-7-hydroxy-7,8,11,13-tetrahydro-10H-[1,3]dioxolo[5,4-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-8,11-dione, 7-ethyl-7-hydroxy-(7S)-7,8,11,13-tetrahydro-10H-[1,3]dioxolo[4,5-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-8,11-dione, 7-ethyl-7-hydroxy-(7S)-7,8,11,13-tetrahydro-10H-[1,3]dioxolo[5,4-g]pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-8,11-dione, SID497235 105565 N, Y 1.01 0.867142857142857 0.724285714285714 7 6.57616301020408 7 6.57616301020408 5.06113510153114 5.06113510153114 Yes 5.28316166738934 1.29934547849051 1.51502790867294 C24H28O8 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3C(CCO)OC[C@@H]3[C@@H](O)c4cc5OCOc5cc24 WQFMBDQNOZXBLC-ZROLLZISSA-N (5R,5aR,8aR,9R)-8-(2-Hydroxy-ethyl)-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-ol 105490 N, Y 1.01 0.724285714285714 0.724285714285714 7 5.05459375 7 5.05459375 5.65181725449285 5.65181725449285 Yes 4.14526678854703 0.894330712123062 -0.59722350449285 C24H27FO8 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3C(OCCF)OC[C@@H]3[C@@H](O)c4cc5OCOc5cc24 XMVDTHJMVFZHLM-CABGXZKPSA-N (5R,5aR,8aR,9R)-8-(2-Fluoro-ethoxy)-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-ol 108354 N, Y 0.24728813559322 0.671016949152542 0.0269491525423729 59 4.03661666666667 59 5.32008125 2.73339992429133 2.73339992429133 No 2 1.94632377162274 2.58668132570867 C26H36N6O4 CN1CCN(CN2C(=O)C3C4C=CC(C5C4C6C5C(=O)N(CN7CCN(C)CC7)C6=O)C3C2=O)CC1 AHOKCVUTHKNVPX-UHFFFAOYSA-N 5,12-di(4-methylhexahydro-1-pyrazinylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetraone, SID465788 108461 N, Y 0.867142857142857 0.581428571428571 0.724285714285714 7 6.37239961734694 7 5.42380744047619 4.44155474337214 4.44155474337214 Yes 1.22115064518113 0.982252697104046 C15H21N5S C\C(=N/N=C(\S)/N1CC2CCC(CC2)C1)\c3cnccn3 HCNCHPUSRLRNJS-WOJGMQOQSA-N 3-Aza-bicyclo[3.2.2]nonane-3-carbothioic acid (1-pyrazin-2-yl-ethylidene)-hydrazide, SID131404658 108462 Y N, Y 0.311587301587302 0.978253968253968 0.0576190476190476 63 6.23285498157596 63 potent 7.31528571428571 6.50402008928571 4.11669927764548 4.11669927764548 No 1.57991139275192 2.38732081164023 C15H21N5S C\C(=N/N=C(\S)/N1CC2CCC(CC2)C1)\c3ccncn3 RVJBBAQRNVSEOO-WOJGMQOQSA-N 3-Aza-bicyclo[3.2.2]nonane-3-carbothioic acid (1-pyrimidin-4-yl-ethylidene)-hydrazide, SID131404672, SID522450 1595048 N, Y 0.594615384615385 0.979230769230769 0.0407692307692308 65 6.2935625 65 6.2935625 4.29237562080076 4.15852172658935 No 1.5134133987468 2.13504077341065 C43H74N2O14 CO[C@H]1[C@H](O)CC(=O)O[C@@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H]([C@H]3O)N(C)C ACTOXUHEUCPTEW-IMDCDJEBSA-N SPIRAMYCIN, Spiramycin, spiramycin SPIRAMYCIN 112618 Y 1.01 1.01 0.843333333333333 6 7.37453125 6 7.37453125 6.21639296433148 6.27380541052271 Yes 1.1754478769187 1.10072583947729 C47H50ClNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccc(Cl)cc7)C(=C1C5(C)C)C HUSNEEVUDJQTBT-MZXODVADSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-(4-chlorophenyl)-2-hydroxy-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-(4-chlorophenyl)-2-hydroxy-3-phenylcarboxamidopropanoate, Taxol analogue 112007 Y 1.01 1.01 1.01 1 7.29935714285714 1 7.29935714285714 7.27180982999241 7.27180982999241 Yes 1.00378823339839 0.0275473128647299 C47H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RCINICONZNJXQF-GOGRJSDHSA-N (2'S,3'R) 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate, Taxol analogue 112161 N, Y 1.01 0.41 1.01 5 5.97543750000001 5 5.97543750000001 6.24824058370737 5.30255657200982 Yes 1.1268974538701 0.67288092799019 C46H57NO14 CCCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 BEHTXUBGUDGCNQ-IEAAAIHOSA-N Taxoid analogue, Taxol C, Taxol analogue, taxol C TAXOL C 112738 Y 1.01 1.01 1.01 6 6.8823511904762 6 6.8823511904762 5.88692841024213 5.88692841024213 Yes 6.4070704468037 1.16909034913729 0.99542278023407 C43H51NO13 C\C=C(/C)\C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 ADDGUHVEJPNWQZ-GJKIWTKTSA-N 10-deacetylcephalomannine, Taxol analogue 112854 Y 1.01 1.01 0.873636363636364 22 5.99635714285715 22 5.99635714285714 6.89248384053013 6.89248384053013 Yes 6.9820704468037 0.869984940348578 -0.89612669767299 C45H53NO14 C\C=C(/C)\C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 DBXFAPJCZABTDR-WBYYIXQISA-N Cephalomannine, Taxol analogue, cephalomannine CEPHALOMANNINE 111886 Y 1.01 1.01 1.01 1 8.61828571428574 1 8.61828571428574 6.02634482814805 6.02634482814805 Yes 1.43010165532367 2.59194088613769 C43H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C ZDZOTLJHXYCWBA-GXCNZREGSA-N (2'S,3'R) 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-(3R)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-aminoformyltert-butyl ester-3-phenylpropanoate, Taxol analogue 112163 Y 1.01 1.01 1.01 1 7.29935714285714 1 7.29935714285714 7.27180982999241 7.27180982999241 Yes 1.00378823339839 0.0275473128647299 C47H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](NC(=O)c6ccccc6)[C@@H](O)c7ccccc7)C(=C1C5(C)C)C HYCGVSHWOAVDBN-GOGRJSDHSA-N (2'R,3'S) 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-hydroxy-3-phenyl-2-phenylcarboxamidopropanoate, Taxol analogue 112235 Y 1.01 1.01 1.01 2 7.071 2 7.071 7.25961148195601 7.25961148195601 Yes 0.974019066664269 -0.18861148195601 C45H49NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C TYLVGQKNNUHXIP-MHHARFCSSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-(3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamido-(2R)-propanoate, 10-deac.taxol, 10-deacetyltaxol, Taxoid analogue, Taxol analogue 112595 Y Y 0.383493975903614 1.01 0.0943373493975903 83 5.16926222748135 83 mild 5.581125 5.16926222748135 4.42519169486148 4.42519169486148 Yes 1.16814424863987 0.744070532619874 C21H20BrN5O3 CN(C)c1ccccc1C(=O)NC(=O)Nc2ccc(Oc3ncc(Br)cn3)c(C)c2 JNGQUJZDVFZPEN-UHFFFAOYSA-N 1-(4-(5-bromopyrimidin-2-yloxy)-3-methylphenyl)-3-(2-(dimethylamino)benzoyl)urea, 1-[4-(5-Bromo-pyrimidin-2-yloxy)-3-methyl-phenyl]-3-(2-dimethylamino-benzoyl)-urea, SID499862 111786 Y 0.0933333333333333 1.01 0.135 24 7.07375000000001 24 7.07375000000001 3.0034267065499 2.95806791540906 Yes 2.39134130868047 4.11568208459095 C20H16N2O4 CC[C@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O VSJKWCGYPAHWDS-HXUWFJFHSA-N (20R)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (R)-4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, SID11113148, SID124882846, SID26754249 113670 Y 1.01 1.01 1.01 1 7.390375 1 7.390375 4.53395419816356 4.53395419816356 Yes 1.630006541088 2.85642080183644 C49H52ClNO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)CCl KDGTZUTXQJBOEB-RGUQPEQBSA-N Taxol analogue 112463 Y 0.97969696969697 1.01 0.919090909090909 33 7.27345089285715 33 7.27345089285714 4.48237930937039 4.44784103310009 Yes 1.63527671936325 2.82560985975705 C47H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RCINICONZNJXQF-WLUSQHPBSA-N SID49720287, Taxol analogue 113614 N, Y 0.130689655172414 0.682413793103448 0.0444827586206897 58 6.2918082820197 58 5.58417020676692 4.18750302179512 3.43203663472938 No 1.62707185298074 2.15213357203754 C28H43NO6 C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@@H](C\C=C\C=C(\C#N)/[C@H](O)[C@@H](C)C1)[C@@H]2CCC[C@H]2C(=O)O OJCKRNPLOZHAOU-UGKRXNSESA-N (1R,2R)-2-((4E,6Z)-(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadeca-4,6-dien-2-yl)-cyclopentanecarboxylic acid, 2-((1S,8R,9S,11R,13S,15S,18R)-7-Cyano-16-(S)-hydroxy-8-hydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadeca-4,6-dien-2-yl)-cyclopentanecarboxylic acid, Borrelidin BORRELIDIN 114391 N, Y 1.01 0.135 0.635 8 7.12537362054328 8 6.49896875 7.06487982559434 6.52933465118869 Yes 0.995349311559155 -0.0303659011886905 C21H18N2O4 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O PAEZRCINULFAGO-UHFFFAOYSA-N 5-ethyl-5-hydroxy-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione, BN80245 115849 N, Y 1.01 0.81 0.81 5 5.14432142857143 5 5.58580357142857 5.41350701898663 5.62006809698939 Yes 0.993903183205347 -0.03426452556082 C31H30N4O10 CCOC(=O)c1cc(NOC(=O)COc2ccc3nc4C5=CC6=C(COC(=O)C6(O)CC)C(=O)N5Cc4cc3c2)cn1COC KWCOSQZFDOKUIV-UHFFFAOYSA-N 10-[[[1-(Methoxymethyl)-2-carbethoxypyrrol-4-yl]carbamoyl]carbamoyl]methoxy]-2(R,S)-camptothecin 115089 N, Y 1.01 0.61 0.81 5 7.38163839285715 5 7.38163839285715 5.25543921530445 6.42939081004252 Yes 1.14810852395646 0.95224758281463 C45H46N8O14 CCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NOC(=O)COc4ccc5nc6C7=CC8=C(COC(=O)C8(O)CC)C(=O)N7Cc6cc5c4)cn3COC)cn2COC)cn1COC SWIKPKGMWWHQJE-UHFFFAOYSA-N 10-[[[1-(Methoxymethyl)-2-[[1-(methoxymethyl)-2-[[1-(methoxymethyl)-2-carbethoxypyrrol-4-yl]carbamoyl]pyrrol-4-yl]carbamoyl]pyrrol-4-yl]carbamoyl]methoxy]-2(R,S)-camptothecin 115090 N, Y 1.01 0.81 0.81 5 7.68007142857144 5 7.68007142857144 4.87652787027192 5.43948452636514 Yes 1.41191162349046 2.2405869022063 C38H38N6O12 CCOC(=O)c1cc(NC(=O)c2cc(NOC(=O)COc3ccc4nc5C6=CC7=C(COC(=O)C7(O)CC)C(=O)N6Cc5cc4c3)cn2COC)cn1COC YUZGQRHETITHDY-UHFFFAOYSA-N 10-[[[1-(Methoxymethyl)-2-[[1-(methoxymethyl)-2-carbethoxypyrrol-4-yl]carbamoyl]pyrrol-4-yl]carbamoyl]methoxy]-2(R,S)-camptothecin 114861 N, Y 1.01 0.81 0.81 5 6.11900714285715 5 5.46700000000001 5.45353489707338 4.40113449363757 Yes 1.2421797170487 1.06586550636244 C40H43N7O10 CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCOc3ccc4nc5C6=CC7=C(COC(=O)C7(O)CC)C(=O)N6Cc5cc4c3)n(COC)c2)n(COC)c1 QVSHBSMUJLKADQ-UHFFFAOYSA-N 10-[2-[1-(Methoxymethyl)-4-[1-(methoxymethyl)-4-butyramidopyrrole-2-carboxamido]pyrrole-2-carboxamido]ethoxy]-20(R,S)-camptothecin 114210 N, Y 1.01 0.26 0.76 4 7.38163839285715 4 7.38163839285715 6.43983990752943 6.43983990752943 Yes 1.14624563635915 0.94179848532772 C47H51N9O12 CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCOc4ccc5nc6C7=CC8=C(COC(=O)C8(O)CC)C(=O)N7Cc6cc5c4)n(COC)c3)n(COC)c2)n1COC JYRIRRVYCISNBE-UHFFFAOYSA-N 10-[2-[1-(Methoxymethyl)-4-[1-(methoxymethyl)-4-[1-(methoxymethyl)-4-butyramidopyrrole-2-carboxamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido]ethoxy]-20(R,S)-camptothecin 115690 Y N, Y 0.325789473684211 0.983684210526316 0.0494736842105263 76 5.84536076519424 76 mild 6.24525 5.449265625 3.17418061402376 3.17418061402376 No 1.71674718222547 2.27508501097624 C12H14N2O2 CC1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C IWVCOLOPRNYONP-UHFFFAOYSA-N 2,5-Bis-aziridin-1-yl-3,6-dimethyl-[1,4]benzoquinone, 2,5-di(aziridin-1-yl)-3,6-dimethylcyclohexa-2,5-diene-1,4-dione, SID503200 115497 N, Y 0.51 0.51 0.635 16 5.63084905133928 16 5.558984375 6.15732148348931 7.14041666666667 Yes 8.07333333333333 0.778523808134446 -1.58143229166667 C22H22N4O5 COc1cc2C(=O)N(CCN(C)C)c3c(nnc4cc5OCOc5cc34)c2cc1OC VQKWAUROYFTROF-UHFFFAOYSA-N 11-[2-(N,N-dimethylamino)ethyl]-2,3-dimethoxy-8,9-methylenedioxy-11H-isoquino[4,3-c]cinnolin-12-one, 12-(2-Dimethylamino-ethyl)-2,3-dimethoxy-12H-8,10-dioxa-5,6,12-triaza-cyclopenta[b]chrysen-13-one, [2-(2,3-Dimethoxy-13-oxo-13H-8,10-dioxa-5,6,12-triaza-cyclopenta[b]chrysen-12-yl)-ethyl]-dimethyl-ammonium 116815 Y N, Y 0.26 0.962380952380952 0.0695238095238095 84 5.07558069196429 84 mild 5.022875 5.07558069196428 3.20650104727863 3.20650104727863 No 1.58290317611839 1.86907964468565 C9H14Br2N3O4PS NP(=O)(OCc1ccc(s1)[N+](=O)[O-])N(CCBr)CCBr LZKGFJPERKWSAN-UHFFFAOYSA-N (5-nitrothien-2-yl)methyl N,N-bis(2-bromoethyl)diamidophosphate, SID521816 624928 Y 1.01 1.01 0.51 2 7.56357142857143 2 7.56357142857143 7.60332804411604 7.60332804411604 Yes 0.99477115608929 -0.0397566155446096 C48H52N2O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)N4CC4)[C@H]2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C ACANRFWZNZUZIF-LNGFJVFZSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-4-yl aziridine-1-carboxylate, 4-(1-aziranylcarbonyloxy)-1,9-dihydroxy-15-(1-hydroxy-2-phenyl-2-phenylcarboxamidoethylcarbonyloxy)-10,14,17,17-tetramethyl-12-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 117236 Y Y 0.941506849315068 1.01 0.0373972602739726 73 5.6909834760274 73 potent 7.0128 5.861296875 2.79758465341809 2.61187231369568 No 2.24409778543367 3.24942456130432 C23H25N7O5 CCC(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CC(=C)C(=O)O)C(=O)O WABHENAZLPSQIE-UHFFFAOYSA-N 2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-4-methylene-pentanedioic acid, SID506460 116927 N, Y 0.885 0.385 0.26 8 7.01250580357143 8 6.54255580357143 4.10713559876543 3.56827585948278 Yes 1.8335341944442 2.97427994408865 C21H21N7O5 Nc1nc(N)c2nc(CCc3ccc(cc3)C(=O)NC(CC(=C)C(=O)O)C(=O)O)cnc2n1 QCLDSHDOWCMFBV-UHFFFAOYSA-N 2-{4-[2-(2,4-Diamino-pteridin-6-yl)-ethyl]-benzoylamino}-4-methylene-pentanedioic acid 116214 Y N, Y 0.290701754385965 0.0275438596491228 0.0450877192982456 57 2.18012870718463 57 mild 6.123625 5.28152529761905 2.34239568482033 2 No 2 2.64076264880952 3.28152529761905 C16H14N2O2 COc1cccc(c1)c2cc(O)c3c(C)ccnc3n2 LLTSXLVHZVTDMZ-UHFFFAOYSA-N 2-(3-Methoxy-phenyl)-5-methyl-1H-[1,8]naphthyridin-4-one, SID515773 374000 N, Y 0.26 0.421290322580645 0.0503225806451613 124 4.81223196284562 124 4.93316843629343 5.11850053988984 5.12055574921149 No 0.963404887653667 -0.187387312918055 C26H45NO7S C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C WBWWGRHZICKQGZ-HZAMXZRMSA-N 2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid, 2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid, 2-[(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-Trihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-ethanesulfonic acid anion, 2-[4-((3R,7R,12S)-3,7,12-Trihydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pentanoylamino]-ethanesulfonic acid, Cholate, Taurocholate, Taurocholic acid, [3H]taurocholic acid, cholate, taurocholate, taurocholic acid TAUROCHOLATE 118763 N, Y 1.01 0.121111111111111 0.565555555555556 9 7.10951055225429 9 5.91784375 7.54567109375 7.541625 Yes 7.932 0.784690799396682 -1.62378125 C21H18N2O4 CC[C@@]1(O)CC(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O PAEZRCINULFAGO-OAQYLSRUSA-N 5-ethyl-5-hydroxy-(5R)-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione (homocamptothecin or hCPT), 5-ethyl-5-hydroxy-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione, BN80765, homocamptothecin HOMOCAMPTOTHECIN 119029 N, Y 0.4225 0.885 0.085 80 5.32693268229167 80 6.3890625 5.75678106786418 6.35758739457813 Yes 1.00495079398338 0.0314751054218698 C19H22O4 CCOc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1 DSXJJVAVIOTERY-SREVYHEPSA-N (Z)-5-(4-ethoxystyryl)-1,2,3-trimethoxybenzene, 5-[2-(4-Ethoxy-phenyl)-vinyl]-1,2,3-trimethoxy-benzene, SID499266 118718 N, Y 0.423333333333333 0.236666666666667 0.09 75 2.93107791666667 75 6.074475 4.4276106229235 6.555684507341 Yes 0.926596603786813 -0.481209507341001 C20H24O4 CCCOc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1 XJXIXACLJGGNEX-SREVYHEPSA-N (Z)-1,2,3-trimethoxy-5-(4-propoxystyryl)benzene, 1,2,3-Trimethoxy-5-[2-(4-propoxy-phenyl)-vinyl]-benzene, SID499264 118750 N, Y 0.676666666666667 0.343333333333333 1.01 6 5.18484895833333 6 5.18484895833333 6.41044400874212 6.41044400874212 Yes 5.49550473228314 0.808812767300142 -1.22559505040879 C20H24O3 COc1cc(\C=C/c2ccc(cc2)C(C)C)cc(OC)c1OC DELSQSIUAAAQDJ-SREVYHEPSA-N 5-[2-(4-Isopropyl-phenyl)-vinyl]-1,2,3-trimethoxy-benzene 118751 N, Y 0.724285714285714 0.26 0.295714285714286 28 4.8951319090136 28 5.43021205357143 4.46541321972104 4.54875944014877 Yes 4.94470666088531 1.19377868296193 0.881452613422656 C17H18O3 COc1ccc(\C=C/c2ccc(OC)c(OC)c2)cc1 UDOKNDRSLIZXDQ-PLNGDYQASA-N (Z)-1,2-dimethoxy-4-(4-methoxystyryl)benzene, 1,2-Dimethoxy-4-[2-(4-methoxy-phenyl)-vinyl]-benzene, 7Z-3,4,4'-trimethoxystilbene 7Z-3,4,4'-TRIMETHOXYSTILBENE 119364 N, Y 1.01 0.676666666666667 1.01 6 5.16150024801587 6 5.16150024801587 4.93904216787533 4.93904216787533 Yes 5.88375844877726 1.04504073311774 0.222458080140541 C19H22O3 CCc1ccc(\C=C\c2cc(OC)c(OC)c(OC)c2)cc1 ATPLLJHVRJWGIN-ZHACJKMWSA-N 5-[2-(4-Ethyl-phenyl)-vinyl]-1,2,3-trimethoxy-benzene 119681 N, Y 0.41 0.223333333333333 0.09 75 2.69015182142857 75 5.0831875 4.52316274795831 5.59642021759416 Yes 0.908292676811393 -0.51323271759416 C19H20O5 COc1ccc(\C=C/c2cc(OC)c(OC(=O)C)c(OC)c2)cc1 GDHFPJWOVNLKQP-WAYWQWQTSA-N (Z)-2,6-dimethoxy-4-(4-methoxystyryl)phenyl acetate, Acetic acid 2,6-dimethoxy-4-[2-(4-methoxy-phenyl)-vinyl]-phenyl ester, SID499329 119774 N, Y 0.695185185185185 0.13037037037037 0.537777777777778 108 5.50333350281085 108 5.95209879752304 4.87009000969253 4.82495102787501 Yes 1.23360812641127 1.12714776964803 C17H18O3 COc1ccc(\C=C/c2cc(OC)cc(OC)c2)cc1 GDHNBPHYVRHYCC-PLNGDYQASA-N (Z)-1,3-Dimethoxy-5-(4-methoxystyryl)benzene, (Z)-1,3-dimethoxy-5-(4-methoxystyryl)benzene, (Z)-3,4',5-trimethoxystilbene, (Z)-3,5,40-Trimethoxystilbene, 1,3-Dimethoxy-5-[2-(4-methoxy-phenyl)-ethyl]-benzene, 1,3-Dimethoxy-5-[2-(4-methoxy-phenyl)-vinyl]-benzene, 1-(4-methoxystyryl)-3,5-dimethoxybenzene, 3,4',5-trimethoxy-(Z)-stilbene, 8Z-3,4',5-trimethoxystilbene, Z 1,3-Dimethoxy-5-[2-(4-methoxy-phenyl)-vinyl]-benzene 8Z-3,4',5-TRIMETHOXYSTILBENE 119749 Y N, Y 0.537272727272727 0.973636363636364 0.237272727272727 110 6.14903720441017 110 potent 6.477125 5.66819488024376 5.07333776442 5.7798110129437 Yes 0.980688618979068 -0.111616132699935 C17H18O5 COc1ccc(cc1)C(=O)c2cc(OC)c(OC)c(OC)c2 GGZQGMKOFKNKQN-UHFFFAOYSA-N (4-Methoxy-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone, (4-methoxyphenyl)(3,4,5-trimethoxyphenyl)methanone, SID499340 119331 Y N, Y 0.320810810810811 0.591081081081081 0.0910810810810811 74 5.51465764257561 74 potent 6.90342857142857 5.51465764257561 3.48851817506175 3.48851817506175 Yes 1.58080232518152 2.02613946751386 C19H21NO4 COc1ccc(CC(C#N)c2cc(OC)c(OC)c(OC)c2)cc1 SBMZSVIBRCQFRR-UHFFFAOYSA-N 3-(4-Methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-propionitrile, SID499321 119067 Y N, Y 0.334324324324324 0.996486486486486 0.0910810810810811 74 5.81059755067567 74 potent 6.891875 5.81059755067568 5.0231765518667 5.0231765518667 Yes 1.15675757972639 0.787420998808975 C18H20O3S COc1cc(\C=C/c2ccc(SC)cc2)cc(OC)c1OC MBPCWAWSQVINQF-WAYWQWQTSA-N 1,2,3-Trimethoxy-5-[2-(4-methylsulfanyl-phenyl)-vinyl]-benzene, SID504977 1050771 Y N, Y 0.402405063291139 0.845443037974684 0.250506329113924 79 6.33960983649789 79 potent 7.007 6.79559904100529 4.25723462709446 4.87443758938364 Yes 1.39412986962965 1.92116145162165 C20H26O4 CCOc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC(=O)c2cc1O CBJHVMQFLMDNFG-XRTCRYGSSA-N (13S,17S)-2-Ethoxy-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-cyclopenta[a]phenanthren-6-one, 2-Ethoxy-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-cyclopenta[a]phenanthren-6-one, SID518041 1050361 Y N, Y 0.393561643835616 0.90041095890411 0.229178082191781 73 6.81426537018917 73 potent 7.66942857142857 7.53142261904762 4.83533332020016 4.72020197217446 Yes 1.59557210972015 2.81122064687316 C20H27NO4 CCOc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3C\C(=N\O)\c2cc1O SMKGGPJGMFBQDP-ZMMLKIRESA-N (13S,17S)-2-Ethoxy-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-cyclopenta[a]phenanthren-6-one oxime, 2-Ethoxy-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-cyclopenta[a]phenanthren-6-one oxime, SID518260 120938 N, Y 0.548461538461539 0.548461538461539 0.933076923076923 13 5.044419253663 13 7.00734918154762 4.71151446726032 5.40999750737802 Yes 5.69875772879564 1.29525922553405 1.5973516741696 C20H26O3 CCOc1cc2C3CC[C@]4(C)[C@@H](O)CCC4C3C=Cc2cc1O YUDPWHPTUOHTND-BMSRGXOESA-N (13S,17S)-2-Ethoxy-13-methyl-9,11,12,13,14,15,16,17-octahydro-8H-cyclopenta[a]phenanthrene-3,17-diol 1050366 N, Y 1.01 0.373636363636364 1.01 11 4.44600639204546 11 6.14721651785715 5.22938445161056 5.60757846669333 Yes 6.17691830597888 1.0962337048637 0.539638051163815 C20H28O4 CCOc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3C[C@H](O)c2cc1O ABGGECJHBPJFCE-SFUVLGPZSA-N (6S,13S,17S)-2-Ethoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,6,17-triol 1050353 N, Y 0.282727272727273 0.282727272727273 1.01 11 3.30305529626623 11 5.75170275297619 4.59928996051626 4.43108530457675 Yes 4.43943265023928 1.29803476070195 1.32061744839944 C20H29NO3 CCOc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC(N)c2cc1O RCUICZXSWYGOOK-QUZVSAKKSA-N (13S,17S)-6-Amino-2-ethoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 1050367 Y N, Y 0.37986301369863 0.818219178082192 0.215479452054795 73 5.60767300636008 73 potent 6.53942857142857 6.52042633928572 4.09525722462489 4.78084444910967 Yes 1.3638649842498 1.73958189017605 C21H29NO4 CCOc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3C\C(=N\OC)\c2cc1O UEBKXOVVEDPLRF-JEWOCWDMSA-N (13S,17S)-2-Ethoxy-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-cyclopenta[a]phenanthren-6-one O-methyl-oxime, 2-Ethoxy-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-cyclopenta[a]phenanthren-6-one O-methyl-oxime, SID519609 1050773 N, Y 1.01 0.394615384615385 1.01 13 4.28770815590659 13 5.48296623883929 5.60047774673344 6.02531517266121 Yes 6.16134439268823 0.909988288034669 -0.542348933821919 C40H54O7S CCOc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)OS(=O)O[C@H]5CC[C@H]6[C@@H]7CCc8cc(O)c(OCC)cc8[C@H]7CC[C@]56C CPKUBQFXUVJGTN-RTZNAWPLSA-N Sulfurous acid bis-((13S,17S)-2-ethoxy-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl) ester 1050357 N, Y 0.51 0.26 0.926666666666667 12 4.16778385416666 12 5.48185267857143 5.56198724080307 5.77164052980024 Yes 5.49449320326923 0.94979107764377 -0.289787851228809 C20H30ClNO2 Cl.CCOc1cc2[C@H]3CC[C@]4(C)[C@@H](N)CC[C@H]4[C@@H]3CCc2cc1O WLCLWOSJZNBLRB-RIMCYNRYSA-N (13S,17S)-2-Ethoxy-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl-ammonium chloride 121457 Y Y 0.348461538461538 1.01 0.0715384615384615 65 7.95578221153846 65 ultrapotent 8 5.75 3.26352447096709 2.71539564695553 No 2.11755513655877 3.03460435304447 C15H16N2O4 Cn1c(\C=C\CO)c(CO)c2C(=O)C(=CC(=O)c12)N3CC3 MXPOCMVWFLDDLZ-NSCUHMNNSA-N (E)-5-(aziridin-1-yl)-3-(hydroxymethyl)-2-(3-hydroxyprop-1-enyl)-1-methyl-1H-indole-4,7-dione, 5-Aziridin-1-yl-3-hydroxymethyl-2-((E)-3-hydroxy-propenyl)-1-methyl-1H-indole-4,7-dione, Apaziquone, SID470867 APAZIQUONE 121549 Y 0.51 1.01 0.51 4 6.13552455357143 4 6.13552455357143 3.59057567099197 3.59057567099197 Yes 1.70878575353249 2.54494888257946 C16H15N3O4 NC(=O)OCc1c2C3CC3Cn2c4C(=O)C=C(N5CC5)C(=O)c14 XDFATVWIYLVDKH-UHFFFAOYSA-N 7-(Aziridin-1-yl)-9-[(carbamoyloxy)methyl]-1,2-dihydro-3H-1,2-cyclopropapyrrolo[1,2-a]indole-5,8-dione, Carbamic acid-3(6-(1-aziranyl)-1,1a,2,4,7,8b-hexahydrocyclopropa[3,4]pyrrolo[1,2-a]indole-4,7-dione) 122984 Y N, Y 0.120687022900763 0.983282442748092 0.0901526717557252 262 5.78554189408397 262 mild 5.881625 5.80292935724431 3.77055167379814 3.76604260778821 Yes 1.54085600233088 2.0368867494561 C18H22N2O CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C MZOPWQKISXCCTP-UHFFFAOYSA-N 2-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-malononitrile, SID11111849, SID124881534, SID124881535, SID135119, SID26753674, SID26753675, SID50107203, SID50107204, SID50107205, SID56463211, SID85231242, SID90341627, Tyrphostin A9 TYRPHOSTIN A9 123382 Y N, Y 0.315555555555556 0.996111111111111 0.0655555555555555 72 5.63127671130952 72 potent 7.33057142857143 5.3662890625 4.18690556393091 4.18690556393091 No 1.28168380694544 1.17938349856909 C21H18N2O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OC)ccc5nc34)C2=O KLFJSYOEEYWQMR-NRFANRHFSA-N (S)-4-Ethyl-4-hydroxy-9-methoxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 20(S)-4-Ethyl-4-hydroxy-9-methoxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 4-Ethyl-4-hydroxy-9-methoxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, SID409635 545698 N, Y 0.61 0.61 0.61 5 3.42841041666667 5 5.03283333333333 4.47240671675495 4.47240671675495 Yes 1.12530761446155 0.56042661657838 C26H30ClN3O5 Cl.CCN(CC)CCOc1ccc2nc3C4=CC5=C(COC(=O)[C@]5(O)CC)C(=O)N4Cc3cc2c1 MMRYFLXZMLPDKZ-SNYZSRNZSA-N 20(S)-9-(2-Diethylamino-ethoxy)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione hydrochloride, 9-(2-Diethylamino-ethoxy)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 124050 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 7.2655 3 7.2655 2.40199239507869 2.40199239507869 Yes 3.02478060084032 4.86350760492131 C16H17N5O2 COC(=O)Nc1cc2NC(C)C(=Nc2c(N)n1)c3ccccc3 JZGBUXPJTWYLOQ-UHFFFAOYSA-N (5-Amino-2-methyl-3-phenyl-1,2-dihydro-pyrido[3,4-b]pyrazin-7-yl)-carbamic acid methyl ester 1158352 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.4217109375 3 5.4217109375 2.19175249963866 2.19175249963866 Yes 2.47368758032389 3.22995843786134 C19H25N5O6S CCOC(=O)Nc1cc2NC(C)C(=Nc2c(N)n1)c3ccccc3.OCCS(=O)(=O)O JEFPWOBULVSOTM-UHFFFAOYSA-N (5-Amino-2-methyl-3-phenyl-1,2-dihydro-pyrido[3,4-b]pyrazin-7-yl)-carbamic acid ethyl ester; compound with 2-Hydroxy ethanesulphonate 545678 Y 0.343333333333333 1.01 0.676666666666667 3 5.4217109375 3 5.4217109375 2.65653316956742 2.65653316956742 Yes 2.04089713601538 2.76517776793258 C17H20ClN5O2 Cl.CCOC(=O)Nc1cc2NC(C)C(=Nc2c(N)n1)c3ccccc3 FFAFNCKAJVHXRP-UHFFFAOYSA-N (5-Amino-2-methyl-3-phenyl-1,2-dihydro-pyrido[3,4-b]pyrazin-7-yl)-carbamic acid ethyl ester hydrochloride 715106 Y 0.676666666666667 1.01 0.343333333333333 3 6.59551934523809 3 6.76822767857143 5.42176768419629 5.42176768419629 Yes 1.24834335825563 1.34645999437514 C43H56N6O7 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)NN)C1 PPRGGNQLPSVURC-ZVTSDNJWSA-N desacetylvinblastinehydrazide, methyl 17-ethyl-13-[12-ethyl-10-hydrazinocarbonyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8, methyl 17-ethyl-13-[12-ethyl-10-hydrazinocarbonyl-11,10-dihydroxy-5-methoxy-8-methyl-(10S,12R)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-(13S,17S)-1,11-diazatetracyclo[13.3.1.04,12.05 DESACETYLVINBLASTINEHYDRAZIDE 125351 Y 1.01 1.01 1.01 2 7.91514285714287 2 7.91514285714287 6.74962736258565 6.74962736258565 Yes 1.17267849496668 1.16551549455722 C44H53NO14 CCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 SXPIMOCRRJUHJY-MNLIZOKASA-N Taxcultin, Taxoid analogue, taxol D TAXCULTIN 125962 Y 0.51 1.01 1.01 2 5.366625 2 5.366625 4.90267367795047 4.90267367795047 Yes 1.09463230729309 0.46395132204953 C28H38O10 CC(=O)O[C@@H]1[C@@H]2CC(=O)C(=C([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]3(C)[C@H](C[C@H](O)C(=C)[C@@H]13)OC(=O)C)C2(C)C)C CWMUWKWZNUFEDY-LCFONYPQSA-N Acetic acid (1R,2R,3R,5S,7S,8S,9R,10R)-7,9,10-triacetoxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylene-13-oxo-tricyclo[9.3.1.0*3,8*]pentadec-11-en-2-yl ester, Acetic acid 2,7,9-triacetoxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylene-13-oxo-tricyclo[9.3.1.0*3,8*]pentadec-11-en-10-yl ester 125366 Y 1.01 1.01 1.01 2 6.45021875 2 6.45021875 6.39440501002869 6.39440501002869 Yes 1.00872852749924 0.0558137399713106 C44H55NO13 CCCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 OUZGCGZMZBOCBH-MNLIZOKASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-hexanamido-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 10-Deacetyltaxol C, 10-deacetyltaxayunnanine A, Taxoid analogue 10-DEACETYLTAXAYUNNANINE A 126684 Y 1.01 1.01 1.01 1 8.2314642857143 1 8.2314642857143 5.46035501338287 5.46035501338287 Yes 1.50749617296672 2.77110927233143 C43H53NO13 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C NAQAXPAMMSCFTM-ZGVCSCONSA-N butitaxel BUTITAXEL 126685 Y 1.01 1.01 1.01 1 8.00927976190477 1 8.00927976190477 4.79303581414055 4.79303581414055 Yes 1.67102439299026 3.21624394776422 C41H55NO13 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCC6)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C AIDXGJDBTLFSOC-CBVDWLNASA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-cyclobutylcarboxamido-2-hydroxy-4,4-dimethylpentanoate 126953 Y 1.01 1.01 1.01 1 8.09171726190477 1 8.09171726190477 5.33142364202059 5.33142364202059 Yes 1.51774043955697 2.76029361988418 C40H55NO14 CC(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)C(C)(C)C MMVSRGRYXVRAOX-AZTSZCLNSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-isopropoxycarboxamidopentanoate 126344 Y 1.01 1.01 1.01 1 8.25359226190477 1 8.25359226190477 4.58222265660257 4.58222265660257 Yes 1.80122025498086 3.6713696053022 C39H53NO14 CCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)C(C)(C)C NTVSQANOGXIMTF-GSCPPERUSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-ethyloxycarboxamidopentanoate 126576 Y 1.01 1.01 1.01 1 8.3956830357143 1 8.3956830357143 6.24040436599609 6.24040436599609 Yes 1.34537484164685 2.15527866971821 C41H57NO14 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C BRBIRJIPICCGCR-ZYOZNPAOSA-N 1,9,12-trihydroxy-15-(1-hydroxy-3,3-dimethyl-2-tertiary-butyloxycarboxamidobutylcarbonyloxy)-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 127077 Y 1.01 1.01 1.01 1 8.00886160714287 1 8.00886160714287 6.46505396368596 6.46505396368596 Yes 1.23879269254803 1.54380764345691 C42H54N2O13 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6cccn6C)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C VRGKZNWXJYXKKV-JOLALJCKSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-(1-methy-2-pyrrolo-carboxamido)pentanoate 127711 Y 1.01 1.01 1.01 1 8.17115476190477 1 8.17115476190477 5.35377456981809 5.35377456981809 Yes 1.52624184215183 2.81738019208668 C40H53NO13 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CC6)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C CPFFLXPNCOHAGS-AZTSZCLNSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-(1-cyclopropylcarboxamido)-2-hydroxy-4,4-dimethylpentanoate 126923 Y 1.01 1.01 1.01 1 7.87582589285714 1 7.87582589285714 5.25489395860433 5.25489395860433 Yes 1.49876019476308 2.62093193425281 C43H59NO13 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCCCC6)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C VFBNPUXBNLZXPI-ZGVCSCONSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-cyclohexylcarboxamido-2-hydroxy-4,4-dimethylpentanoate 127807 N, Y 1.01 0.676666666666667 1.01 3 5.47619642857143 3 7.21429464285714 4.30632733618279 4.96359363106228 Yes 1.45344183651738 2.25070101179486 C21H28O4 CCOc1cc2C3CC[C@]4(C)[C@@H](O)CCC4C3CC(=O)Cc2cc1O SOIPLRPHJHQQGL-SIGXSXGPSA-N 9-Ethoxy-1,8-dihydroxy-12a-methyl-2,3,3a,3b,4,6,10b,11,12,12a-decahydro-1H-benzo[3,4]cyclohepta[1,2-e]inden-5-one 127850 N, Y 1.01 0.343333333333333 1.01 3 5.02891964285714 3 6.54337946428571 4.44704747958359 4.84579644008786 Yes 1.3503207460706 1.69758302419785 C23H33NO4 CCOc1cc2C3CC[C@]4(C)[C@@H](O)CCC4C3CC[C@H](NC(=O)C)c2cc1O YRMUBJUOYFERGW-KZEAJVBNSA-N N-(9-Ethoxy-1,8-dihydroxy-12a-methyl-1,2,3,3a,3b,4,5,6,10b,11,12,12a-dodecahydro-benzo[3,4]cyclohepta[1,2-e]inden-6-yl)-acetamide 128344 Y 1.01 1.01 1.01 3 7.17130059523809 3 7.62428571428571 4.65618621299229 4.73812865332794 Yes 1.60913438028548 2.88615706095777 C21H28O3 CCOc1cc2C3CC[C@]4(C)[C@@H](O)CCC4C3CC=Cc2cc1O IAPLTZHXXFXFMM-IFWOZUGISA-N 9-Ethoxy-12a-methyl-1,2,3,3a,3b,4,10b,11,12,12a-decahydro-benzo[3,4]cyclohepta[1,2-e]indene-1,8-diol 128516 N, Y 1.01 0.676666666666667 1.01 3 4.13238214285714 3 5.19857321428571 5.15959071586986 5.14448731233793 Yes 1.01051337065563 0.0540859019477793 C21H29NO4 CCOc1cc2C3CC[C@]4(C)[C@@H](O)CCC4C3CC\C(=N/O)\c2cc1O XFKPSXUCNGWGQH-AAAXPSFCSA-N 9-Ethoxy-1,8-dihydroxy-12a-methyl-2,3,3a,3b,4,5,10b,11,12,12a-decahydro-1H-benzo[3,4]cyclohepta[1,2-e]inden-6-one oxime 128562 Y 1.01 1.01 1.01 6 5.79531785714286 6 6.27910642857143 4.17679024398611 5.16532673851423 Yes 1.21562618328721 1.1137796900572 C21H30O3 CCOc1cc2C3CC[C@]4(C)[C@@H](O)CCC4C3CCCc2cc1O YKWFKECYXRUOES-IFWOZUGISA-N 9-Ethoxy-12a-methyl-1,2,3,3a,3b,4,5,6,10b,11,12,12a-dodecahydro-benzo[3,4]cyclohepta[1,2-e]indene-1,8-diol 1154218 N, Y 0.93 0.93 0.85 25 5.5201245 25 5.5201245 4.11754934298067 4.06638560595479 Yes 1.35750148532799 1.45373889404521 C29H43N5O7 CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]3CCCN3C1=O NXTMDUWTQZXRRK-SIZHRBNOSA-N 6-[(5R,9S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-4,10,13-trioxo-7-(S)-oxo-tetradecahydro-3a,6,9,12-tetraaza-cyclopentacyclododecen-11-yl]-hexanoic acid hydroxyamide, 6-[(5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-4,7,10,13-tetraoxo-tetradecahydro-3a,6,9,12-tetraaza-cyclopentacyclododecen-11-yl]-hexanoic acid hydroxyamide 129268 Y 0.76 1.01 0.26 4 7.39812500000002 4 7.39812500000002 5.31431001229741 5.31431001229741 Yes 1.39211393066656 2.08381498770261 C42H69N3O11 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4cccc(OC)c4)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C FZCVDCQXRWQNJJ-DDTVGAPESA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-1'-(3-methoxybenzoyl)-2,6,6,8,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128994 N, Y 0.76 0.26 0.26 4 8.33850892857144 4 8.33850892857144 4.05390474804791 4.05390474804791 Yes 2.05690795586322 4.28460418052353 C40H66N4O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4ccccn4)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C WIOCREDFGGUDJG-WDPNLORNSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-(2-pyridylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128995 N, Y 0.76 0.76 0.26 4 8.27778125000001 4 8.27778125000001 5.59827759402166 5.59827759402166 Yes 1.47863000913705 2.67950365597835 C40H66N4O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4cccnc4)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C SGYXTQUDDBTUGB-WDPNLORNSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-(3-pyridylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128996 N, Y 0.76 0.51 0.26 4 8.4245 4 8.4245 5.18265801742563 5.18265801742563 Yes 1.6255172484224 3.24184198257437 C39H65N5O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4cnccn4)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C YJBULWYQCOLMBK-TUJWLOJGSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-(2-pyrazinylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128964 N, Y 0.76 0.26 0.26 4 7.8977693452381 4 7.8977693452381 4.78494307398115 4.78494307398115 Yes 1.65054614509071 3.11282627125695 C39H65N3O11 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4cocc4)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C OERHZWDWJGLIPH-TUJWLOJGSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-1'-(3-furylcarbonyl)-7-hydroxy-2,6,6,8,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128157 N, Y 0.76 0.76 0.26 4 7.50534375 4 7.50534375 5.8205974216363 5.8205974216363 Yes 1.28944560262855 1.6847463283637 C44H72N4O9 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(cc4)C#N)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C JKTNYCALHJYJKD-JBDOFWSRSA-N 4-{2-[18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-3-oxospiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-1-yl]ethyl}benzonitrile 128388 N, Y 0.76 0.51 0.26 4 6.74725 4 6.74725 5.75771671794532 5.75771671794532 Yes 1.17186209925378 0.98953328205468 C44H75N3O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(OC)cc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C OJQRTKZVLPIKEC-JBDOFWSRSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-1'-(4-methoxyphenethyl)-2,6,6,8,9,11,13,17-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128389 Y 1.01 1.01 0.343333333333333 3 6.54066964285716 3 6.54066964285716 5.28084646352615 5.28084646352615 Yes 1.23856462937 1.25982317933101 C43H73N3O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc(OC)cc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C RCVIGFVVVSCNSN-MZKCSLBKSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-1'-(4-methoxyphenethyl)-2,6,6,8,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128390 Y 0.76 1.01 0.26 4 7.54153125 4 7.54153125 5.77653717025218 5.77653717025218 Yes 1.30554535143254 1.76499407974782 C46H74N4O9 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccnc5ccccc45)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C VDKVNUDRTOHBRT-UNEBURTFSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-1'-[2-(4-quinolyl)ethyl]spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128522 Y 0.76 1.01 0.26 4 6.6748125 4 6.6748125 5.77281905414415 5.77281905414415 Yes 1.15624834892553 0.90199344585585 C45H72N4O9 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccnc5ccccc45)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C IEUBRFDPIGLXGX-IMYSOWAISA-N 18-[4-dimethylamino-3-hydroxy-6-methyl-(3R)-tetrahydro-2H-2-pyranyloxy]-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-[2-(4-quinolyl)ethyl]spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128523 N, Y 0.76 0.76 0.26 4 5.43075 4 5.43075 5.25872348770006 5.25872348770006 Yes 1.03271259892297 0.17202651229994 C46H74N4O9 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc5ccccc5n4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C BYIYKPWMLJVZSD-UNEBURTFSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-1'-[2-(2-quinolyl)ethyl]spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128650 N, Y 0.76 0.51 0.26 4 7.46815625 4 7.46815625000001 5.75144899012114 5.75144899012114 Yes 1.29848256723263 1.71670725987887 C45H72N4O9 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccc5ccccc5n4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C RGULNXLQXAJKOP-IMYSOWAISA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-[2-(2-quinolyl)ethyl]spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128499 N, Y 0.76 0.26 0.26 4 7.41621875000001 4 7.41621875000001 4.58699932975523 4.58699932975523 Yes 1.61679089462517 2.82921942024478 C40H68N4O9 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4ccncc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C ZBXULLJWZKOILT-XLTIUPLHSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-(4-pyridylmethyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128500 N, Y 0.76 0.51 0.26 4 7.02518750000001 4 7.02518750000001 5.54656125704807 5.54656125704807 Yes 1.26658431673734 1.47862624295194 C41H70N4O9 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4cccnc4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C VDMNJFCVHVBDHL-OVKFHSAPSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-1'-(3-pyridylmethyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128119 N, Y 0.76 0.51 0.26 4 7.96331250000001 4 7.96331250000001 5.55742285991442 5.55742285991442 Yes 1.43291462620907 2.40588964008559 C41H70N4O9 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(Cc4ccccn4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C PIHUJEDEFLYGGP-OVKFHSAPSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-1'-(2-pyridylmethyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128204 N, Y 0.76 0.76 0.26 4 7.54059375000001 4 7.54059375000001 5.75771671794532 5.75771671794532 Yes 1.30965000874356 1.78287703205469 C44H75N3O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4cccc(OC)c4)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C VYOQILHKYNKXRG-JBDOFWSRSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-1'-(3-methoxyphenethyl)-2,6,6,8,9,11,13,17-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 295961 N, Y 0.76 0.76 0.26 4 7.5495625 4 7.5495625 4.75042981241324 4.75042981241324 Yes 1.58923777386888 2.79913268758676 C44H75N3O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccccc4OC)CC3)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C JEBJSTZTYURHNC-FIEJPOFLSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-1'-(2-methoxyphenethyl)-2,6,6,8,9,11,13,17-octamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128252 Y 1.01 1.01 0.343333333333333 3 6.54066964285716 3 6.54066964285716 5.30337337152999 5.30337337152999 Yes 1.23330363235772 1.23729627132717 C43H73N3O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccccc4OC)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C QGWBFIMQZGZPCV-CUGGYXNFSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-1'-(2-methoxyphenethyl)-2,6,6,8,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128254 N, Y 0.76 0.51 0.26 4 5.26636607142857 4 5.26636607142857 4.25014083240509 4.25014083240509 Yes 1.23910389775212 1.01622523902348 C42H71N3O9 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CCc4ccccc4)CC3)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C KNXSJJIJHUVFFQ-PUILMPPKSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-phenethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128526 N, Y 1.01 0.676666666666667 0.343333333333333 3 6.1590625 3 6.1590625 5.72019083558835 5.72019083558835 Yes 1.07672325574895 0.43887166441165 C47H71N3O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4ccc(cc4)c5ccccc5)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C NKDLGKXSGSZLKG-KFAPTCKFSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-(4-phenylbenzoyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128527 N, Y 0.76 0.76 0.26 4 7.8977693452381 4 7.8977693452381 4.19249749456128 4.19249749456128 Yes 1.88378630052456 3.70527185067682 C39H65N3O11 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4occc4)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C ZOWYDCBPCPMUEE-XCULBTSASA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-1'-(2-furylcarbonyl)-7-hydroxy-2,6,6,8,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128750 Y 0.76 1.01 0.26 4 8.33850892857144 4 8.33850892857144 5.8096160215855 5.8096160215855 Yes 1.43529432884891 2.52889290698594 C41H68N4O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4cccnc4)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C ZHVNQCZBAZDCQP-GJZHXCCNSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-1'-(3-pyridylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128340 N, Y 0.76 0.76 0.26 4 6.97547916666667 4 6.97547916666667 4.76223865420771 4.76223865420771 Yes 1.46474792070814 2.21324051245896 C40H68N4O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4cccn4C)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C OEFUWWDPRNNMRS-WDPNLORNSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-1'-(1-methyl-1H-2-pyrrolylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 129623 N, Y 0.76 0.51 0.26 4 6.99884375 4 6.99884375 4.74156793219117 4.74156793219117 Yes 1.47606105197478 2.25727581780883 C45H70N4O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4ccnc5ccccc45)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C HQAPZYTYXRTPSQ-OLROFJLRSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-1'-(4-quinolylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 129451 N, Y 0.76 0.51 0.26 4 7.04184375000001 4 7.04184375000001 4.6724659720338 4.6724659720338 Yes 1.50709364009234 2.36937777796621 C44H68N4O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4ccnc5ccccc45)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C FXOSBRJWXSCNOT-OSPYXSAVSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-(4-quinolylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 129491 N, Y 0.76 0.76 0.26 4 6.98987500000001 4 6.98987500000001 5.22851682222645 5.22851682222645 Yes 1.33687530090484 1.76135817777356 C45H70N4O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4cnc5ccccc5c4)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C LBRXTHSVIORIGU-OLROFJLRSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-1'-(3-quinolylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128765 N, Y 0.76 0.26 0.26 4 6.6748125 4 6.6748125 5.236391252546 5.236391252546 Yes 1.27469705338665 1.438421247454 C45H70N4O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4ccc5ccccc5n4)O[C@](C)(C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C YSMNXAPVJGXSQO-OLROFJLRSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,9,11,13,17-octamethyl-1'-(2-quinolylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 129574 N, Y 0.76 0.76 0.26 4 7.53290625000001 4 7.53290625000001 4.76270818374046 4.76270818374046 Yes 1.5816434598527 2.77019806625955 C43H68N4O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4cc5ccccc5[nH]4)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]6O[C@H](C)C[C@@H]([C@H]6O)N(C)C)[C@H]2C KQHZSYVEOSFGSJ-KPPVGCFLSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-1'-(1H-2-indolylcarbonyl)-2,6,6,8,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128997 N, Y 0.76 0.26 0.26 4 6.95738541666668 4 6.95738541666668 4.37006363759732 4.37006363759732 Yes 1.59205585859429 2.58732177906936 C40H67N3O11 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4occc4C)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C QGHQVCKFFQNPIL-KVSIYDSJSA-N 18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethyl-1'-(3-methyl-2-furylcarbonyl)spiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 128998 N, Y 0.76 0.26 0.26 4 6.65225000000001 4 6.65225000000001 4.37006363759732 4.37006363759732 Yes 1.52223183725934 2.28218636240269 C41H67N3O10 CC[C@H]1OC(=O)[C@H](C)[C@H]2OC3(CCN(CC3)C(=O)c4ccccc4)O[C@](C)(C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O)[C@H](O[C@@H]5O[C@H](C)C[C@@H]([C@H]5O)N(C)C)[C@H]2C NPQFMMSIUZORLG-GJZHXCCNSA-N 1'-benzoyl-18-(4-dimethylamino-3-hydroxy-6-methyltetrahydro-2H-2-pyranyloxy)-5-ethyl-7-hydroxy-2,6,6,8,11,13,17-heptamethylspiro[4,14,16-trioxa-9-azabicyclo[11.3.2]octadecane-15,4'-(hexahydropyridine)]-3-one 1595445 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 6.4382375 3 6.4382375 4.58618665324303 4.58618665324303 Yes 1.40383241825697 1.85205084675697 C28H42O8 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@]34O)C5=CC(=O)OC5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O VFQLNJQAASSPQR-GWZWLXTRSA-N 4-[3-(3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yloxy)-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 1595444 Y 0.676666666666667 1.01 0.343333333333333 3 6.79853125 3 6.79853125 4.1978705820979 4.1978705820979 Yes 1.61951901971271 2.6006606679021 C28H41N3O7 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@]34O)C5=CC(=O)OC5)O[C@@H]6O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]6O IUELMELRZRCECX-GWZWLXTRSA-N 4-[3-(5-Azidomethyl-3,4-dihydroxy-tetrahydro-furan-2-yloxy)-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 1154237 N, Y 0.51 0.26 0.26 4 5.3183 4 5.3183 2.77428539557642 2.77428539557642 Yes 1.91699816049207 2.54401460442358 C29H43NO7 C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@]34O)C5=CC(=O)OC5)O[C@@H]6O[C@@H]7[C@H](O)CN[C@@H]7[C@H]6O XASLQSYMMIENHD-BKGIJVBOSA-N 4-[3-(3,6-Dihydroxy-hexahydro-furo[3,2-b]pyrrol-2-yloxy)-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 1595446 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 5.26842916666667 3 5.26842916666667 6.77594987417873 6.77594987417873 Yes 0.777518910926893 -1.50752070751206 C28H43NO7 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@]34O)C5=CC(=O)OC5)O[C@@H]6O[C@H](CN)[C@@H](O)[C@H]6O SBGOTKKQCANQOM-GWZWLXTRSA-N 4-[3-(5-Aminomethyl-3,4-dihydroxy-tetrahydro-furan-2-yloxy)-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 129626 Y 0.995507246376812 1.01 0.923043478260869 69 6.6748125 69 6.67481249999999 4.29272563020791 4.0586041538337 Yes 1.64460791124334 2.61620834616629 C50H75NO14 CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@H](NC(=O)C)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C ZKWQQXZUCOBISE-BTUYMBSXSA-N 4''-deoxy-4''-Aminoavermectin derivative, SID144206619, SID144206984 129920 Y 0.51 1.01 0.51 2 6.18962946428572 2 6.18962946428572 5.95042407658767 5.95042407658767 Yes 1.04019972099791 0.23920538769805 C25H28N4O3 Cc1c2ccnc(C(=O)NCCCN3CCOCC3)c2cc4c5cc(O)ccc5n(C)c14 AQMYEFQXRIHTAU-UHFFFAOYSA-N 9-Hydroxy-5,6-dimethyl-6H-pyrido[4,3-b]carbazole-1-carboxylic acid (3-morpholin-4-yl-propyl)-amide 129173 Y 1.01 1.01 1.01 3 6.67773611111111 3 6.67773611111111 5.77927191978612 5.77927191978612 Yes 1.15546321470858 0.89846419132499 C19H22O5 COc1cc2c(CCCc3cc(OC)c(OC)c(OC)c23)cc1O VTGSWVGQGGVSPN-UHFFFAOYSA-N 2,9,10,11-Tetramethoxy-6,7-dihydro-5H-dibenzo[a,c]cyclohepten-3-ol 129919 Y 1.01 1.01 1.01 3 5.8725 3 5.8725 4.83737577059194 4.83737577059194 Yes 1.21398466410258 1.03512422940806 C20H22O5 COc1cc(cc(OC)c1OC)C2CCCc3cc4OCOc4cc23 AASYTIVGSFEPCK-UHFFFAOYSA-N 5-(3,4,5-Trimethoxy-phenyl)-5,6,7,8-tetrahydro-naphtho[2,3-d][1,3]dioxole 129956 Y 1.01 1.01 1.01 3 6.4628125 3 6.4628125 5.56166897962043 5.56166897962043 Yes 1.16202753592161 0.901143520379571 C19H20O5 COc1cc(cc(OC)c1OC)C2CCc3cc4OCOc4cc23 HRWKYNGZDJNHKG-UHFFFAOYSA-N 5-(3,4,5-Trimethoxy-phenyl)-6,7-dihydro-5H-indeno[5,6-d][1,3]dioxole 129957 Y 1.01 1.01 1.01 3 5.12394375 3 5.12394375 4.9025574070587 4.9025574070587 Yes 1.04515731781591 0.221386342941299 C17H18O5 COc1cc(Cc2ccc3OCOc3c2)cc(OC)c1OC VAMVJLVFVYDZBM-UHFFFAOYSA-N 5-(3,4,5-Trimethoxy-benzyl)-benzo[1,3]dioxole 129989 Y 1.01 1.01 0.51 6 6.66235 6 6.66235 5.73923348948896 5.73923348948896 Yes 1.16084317046896 0.923116510511041 C18H20O5 COc1cc2c(CCc3cc(OC)c(OC)c(OC)c23)cc1O SMTIGAXALFVTMH-UHFFFAOYSA-N 3,5,6,7-Tetramethoxy-9,10-dihydro-phenanthren-2-ol 130038 Y 1.01 1.01 1.01 3 6.78618303571428 3 6.78618303571428 6.36115913805639 6.36115913805639 Yes 1.06681547944857 0.42502389765789 C20H24O7 COc1ccc(CC(OC(=O)C)c2cc(OC)c(OC)c(OC)c2)cc1O LNDHXTCZIQBJFB-UHFFFAOYSA-N Acetic acid 2-(3-hydroxy-4-methoxy-phenyl)-1-(3,4,5-trimethoxy-phenyl)-ethyl ester 130037 N, Y 1.01 0.76 0.51 4 6.14551852870991 4 6.14551852870991 5.93322451421078 5.93322451421078 Yes 1.03578054631013 0.212294014499131 C79H84N4O17S COc1cc(NC(C)CCCN(Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3)c5ncccc5c1.CC(=O)O[C@H]6C(=O)[C@]7(C)[C@@H](O)C[C@H]8OC[C@@]8(OC(=O)C)C7[C@H](OC(=O)c9ccccc9)[C@]%10(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c%11ccccc%11)c%12ccccc%12)C(=C6C%10(C)C)C HHFKLVALLYQYJU-KQFFSYCGSA-N Mixture of Paclitaxel and Naphthalene-2-sulfonic acid benzyl-[4-(6-methoxy-quinolin-8-ylamino)-pentyl]-amide 129884 N, Y 1.01 0.295714285714286 0.438571428571429 7 6.04384824117787 7 6.04384824117787 5.85399400866586 5.85399400866586 Yes 1.03243157274008 0.189854232512014 C79H83ClN4O16S CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C.Clc8ccc9c(NCCCCCCN(Cc%10ccccc%10)S(=O)(=O)c%11ccc%12ccccc%12c%11)ccnc9c8 QTVZJNXACHCAGJ-KQFFSYCGSA-N Mixture of Paclitaxel and Naphthalene-2-sulfonic acid benzyl-[6-(7-chloro-quinolin-4-ylamino)-hexyl]-amide 129885 N, Y 1.01 0.26 0.51 4 6.78455151669658 4 6.78455151669658 6.12913615805095 6.12913615805095 Yes 1.10693437733223 0.65541535864563 C77H79ClN4O16S CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C.Clc8ccc9c(NCCCCN(Cc%10ccccc%10)S(=O)(=O)c%11ccc%12ccccc%12c%11)ccnc9c8 ZVLAXJZPNJHSNV-KQFFSYCGSA-N Mixture of Paclitaxel and Naphthalene-2-sulfonic acid benzyl-[4-(7-chloro-quinolin-4-ylamino)-butyl]-amide 129438 N, Y 1.01 0.76 0.51 4 6.25905794891263 4 6.25905794891263 5.80405106689905 5.80405106689905 Yes 1.07839470686406 0.455006882013582 C72H78N4O17S COc1cc(NC(C)CCCNS(=O)(=O)c2ccc3ccccc3c2)c4ncccc4c1.CC(=O)O[C@H]5C(=O)[C@]6(C)[C@@H](O)C[C@H]7OC[C@@]7(OC(=O)C)C6[C@H](OC(=O)c8ccccc8)[C@]9(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c%10ccccc%10)c%11ccccc%11)C(=C5C9(C)C)C SHKBLQSNDFKMPW-KQFFSYCGSA-N Mixture of Paclitaxel and Naphthalene-2-sulfonic acid [4-(6-methoxy-quinolin-8-ylamino)-pentyl]-amide 130909 N, Y 0.394615384615385 0.548461538461539 0.625384615384616 13 6.63950721153846 13 6.63950721153846 7.89428028524567 7.89428028524567 Yes 8.17833333333333 0.841052885333655 -1.25477307370721 C26H27ClN4O2 CN(C)CCOc1ccc2[nH]c(cc2c1)C(=O)N3CC(CCl)c4c3cc(N)c5ccccc45 NUGMNCLGYDTDOA-UHFFFAOYSA-N (5-Amino-1-chloromethyl-1,2-dihydro-benzo[e]indol-3-yl)-[5-(2-dimethylamino-ethoxy)-1H-indol-2-yl]-methanone, (5-amino-1-(chloromethyl)-1H-benzo[e]indol-3(2H)-yl)(5-(2-(dimethylamino)ethoxy)-1H-indol-2-yl)methanone, 1-Chloromethyl-3-(5-(2-dimethylaminoethoxy)indole-2-carbonyl)-2,3-dihydrobenzo[e]indole-5-amine 130514 Y 0.81 1.01 0.81 5 6.83298958333333 5 6.83298958333333 5.76771720706341 5.76771720706341 Yes 1.18469566693827 1.06527237626992 C23H24O8 COC(=O)[C@@H]1[C@@H](Cc2cc3OCOc3cc2[C@H]1c4cc(OC)c(OC)c(OC)c4)C=O SLFDZSGCEBRAPV-LVXYXVKQSA-N (5R,6S,7R)-7-Formyl-5-(3,4,5-trimethoxy-phenyl)-5,6,7,8-tetrahydro-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid methyl ester 130510 N, Y 0.81 0.21 0.81 5 5.424 5 5.424 5.73231177643098 5.73231177643098 Yes 0.946215106844217 -0.30831177643098 C23H26O8 COC(=O)[C@@H]1[C@H](CO)Cc2cc3OCOc3cc2[C@H]1c4cc(OC)c(OC)c(OC)c4 MXGHOMGUPJFHLU-LVXYXVKQSA-N (5R,6S,7R)-7-Hydroxymethyl-5-(3,4,5-trimethoxy-phenyl)-5,6,7,8-tetrahydro-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid methyl ester 130582 N, Y 1.01 0.76 1.01 4 6.67591517857143 4 6.67591517857143 6.20794718262803 6.20794718262803 Yes 1.07538208399275 0.4679679959434 C23H26O9 COC(=O)[C@@H]1[C@H](CO)[C@@H](O)c2cc3OCOc3cc2[C@H]1c4cc(OC)c(OC)c(OC)c4 HBBWXDGEOJRBFR-DJJZHVJBSA-N (5R,6S,7R,8R)-8-Hydroxy-7-hydroxymethyl-5-(3,4,5-trimethoxy-phenyl)-5,6,7,8-tetrahydro-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid methyl ester 131649 N, Y 0.51 0.51 0.51 2 7.77482142857144 2 7.77482142857144 5.94370861101311 5.94370861101311 Yes 1.30807580542651 1.83111281755833 C51H57NO17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)COCCO)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C CNLVGBNJUBGIEI-OEDNWNMQSA-N Taxol derivative 132753 N, Y 0.224285714285714 0.152857142857143 0.0814285714285714 14 6.02372991071428 14 6.01461607142857 5.70407515751951 5.90106123266234 No 6.17489937040234 1.01924312158256 0.113554838766231 C22H19NO6 COc1cc2[C@@H]3[C@H](N(CC=C)C(=O)c2cc1OC)c4cc5OCOc5cc4C3=O VUSLGSIKCKVEDQ-WOJBJXKFSA-N (6aS,12aR)-6-Allyl-2,3-dimethoxy-6a,12a-dihydro-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione, 6-Allyl-2,3-dimethoxy-6a,12a-dihydro-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione 132377 N, Y 0.847837837837838 0.820810810810811 0.442432432432432 37 5.66958361486487 37 6.485 6.03091517457051 7.22384991984485 Yes 0.897720754439384 -0.738849919844849 C17H15NO4S CCOC(=O)c1[nH]c2ccccc2c1S(=O)(=O)c3ccccc3 YZXUMFYPHQKYIU-UHFFFAOYSA-N 3-Benzenesulfonyl-1H-indole-2-carboxylic acid ethyl ester, Ethyl 3-(phenysulfonyl)-1H-indole-2-carboxylate, ethyl 3-(phenylsulfonyl)-1H-indole-2-carboxylate 132598 N, Y 0.895714285714286 0.638571428571429 0.467142857142857 35 5.92273871740363 35 6.40250178571429 4.90579761318924 6.08454162738337 Yes 1.05225704380096 0.31796015833092 C17H15NO2S CCOC(=O)c1[nH]c2ccccc2c1Sc3ccccc3 QLGKDEPKENNHHT-UHFFFAOYSA-N 3-Phenylsulfanyl-1H-indole-2-carboxylic acid ethyl ester, ethyl 3-(phenylthio)-1H-indole-2-carboxylate 136258 Y Y 0.317692307692308 1.01 0.0869230769230769 65 6.61776009615385 65 potent 6.910875 6.61776009615384 4.45410535469949 4.45410535469949 Yes 7.636 1.48576640405946 2.16365474145435 C23H27N5O3 CN(C)CCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccccc4C(=O)c1c23 ARUURMIALVSXPW-UHFFFAOYSA-N 2-(2-(dimethylamino)ethyl)-6-(2-(dimethylamino)ethylamino)pyrimido[5,6,1-de]acridine-1,3,7(2H)-trione, 2-(2-Dimethylamino-ethyl)-6-(2-dimethylamino-ethylamino)-2,11b-diaza-benzo[de]anthracene-1,3,7-trione, SID523884 136223 Y 1.01 1.01 1.01 3 5.62981150793651 3 5.62981150793651 6.06375921572427 6.06375921572427 Yes 6.98666666666667 0.928435860932198 -0.43394770778776 C25H31N5O3 CCN(CC)CCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccccc4C(=O)c1c23 MNQUMYRXKXPJBE-UHFFFAOYSA-N 6-(2-Diethylamino-ethylamino)-2-(2-dimethylamino-ethyl)-2,11b-diaza-benzo[de]anthracene-1,3,7-trione 135761 Y 1.01 1.01 1.01 3 6.32298839285714 3 6.32298839285714 4.79882130218255 4.79882130218255 Yes 6.72666666666667 1.31761280420702 1.52416709067459 C24H29N5O3 CN(C)CCCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccccc4C(=O)c1c23 FUFIQEAPORJTAW-UHFFFAOYSA-N 2-(2-Dimethylamino-ethyl)-6-(3-dimethylamino-propylamino)-2,11b-diaza-benzo[de]anthracene-1,3,7-trione 545885 N, Y 1.01 0.135 0.76 8 5.4101171875 8 5.4101171875 5.59427731329356 5.59427731329356 Yes 7.18125 0.967080622664889 -0.18416012579356 C23H31Cl3N6O3 Cl.Cl.Cl.CN(C)CCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccc(N)cc4C(=O)c1c23 IVRAHTCLMVHWPG-UHFFFAOYSA-N trihydrochloride salt of 9-Amino-2-(2-dimethylamino-ethyl)-6-(2-dimethylamino-ethylamino)-2,11b-diaza-benzo[de]anthracene-1,3,7-trione 136333 Y N, Y 0.357826086956522 0.995507246376812 0.111449275362319 69 6.22977581521739 69 potent 6.4165 6.22977581521739 5.05365456453598 5.05365456453598 Yes 1.23272687827436 1.17612125068141 C23H26N6O5 CN(C)CCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccc(cc4C(=O)c1c23)[N+](=O)[O-] UAPCXYAZNSSWPA-UHFFFAOYSA-N 2-(2-Dimethylamino-ethyl)-6-(2-dimethylamino-ethylamino)-9-nitro-2,11b-diaza-benzo[de]anthracene-1,3,7-trione, SID526176 135825 Y 1.01 1.01 0.787777777777778 9 6.29012326388889 9 6.29012326388889 4.62780457356803 4.62780457356803 Yes 7.13444444444444 1.35920243906048 1.66231869032086 C24H29N5O4 COc1ccc2N3C(=O)N(CCN(C)C)C(=O)c4ccc(NCCN(C)C)c(C(=O)c2c1)c34 BUBDQXPKYYLUQB-UHFFFAOYSA-N 2-(2-Dimethylamino-ethyl)-6-(2-dimethylamino-ethylamino)-9-methoxy-2,11b-diaza-benzo[de]anthracene-1,3,7-trione 545988 Y 1.01 1.01 0.76 8 6.75383046875 8 6.75383046875 5.62489890841371 5.62489890841371 Yes 7.8 1.20070255105343 1.12893156033629 C23H29Br2N5O4 Br.Br.CN(C)CCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccc(O)cc4C(=O)c1c23 XMHSUGMANMQOGD-UHFFFAOYSA-N dihydrobromide salt of 2-(2-Dimethylamino-ethyl)-6-(2-dimethylamino-ethylamino)-9-hydroxy-2,11b-diaza-benzo[de]anthracene-1,3,7-trione 137628 N, Y 0.732222222222222 0.232222222222222 0.621111111111111 18 4.6158777281746 18 5.35421428571429 4.54223554367805 4.97668015182132 Yes 1.07586063849307 0.377534133892967 C16H16O4 COc1ccc(cc1)C(=O)c2cc(OC)cc(OC)c2 ZICXUWQPVOZNHU-UHFFFAOYSA-N (3,5-Dimethoxy-phenyl)-(4-methoxy-phenyl)-methanone, 3,4',5-trismethoxybenzophenone 551557 N, Y 0.41 0.51 0.31 10 5.62434642857143 10 5.62434642857143 3.09491027017988 3.09491027017988 Yes 1.81728901246773 2.52943615839155 C26H30Cl2N10O4 Cl.Cc1n[nH]c2c(O)cc3N(CC(CCl)c3c12)C(=O)c4cc(C(=O)Nc5cc(C(=O)NCCC(=N)N)n(C)c5)n(C)n4 CSEAOEPWUGTLNU-UHFFFAOYSA-N 5-(8-Chloromethyl-4-hydroxy-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indazole-6-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [5-(2-carbamimidoyl-ethylcarbamoyl)-1-methyl-1H-pyrrol-3-yl]-amide hydrochloride, N-(5-((3-amino-3-iminopropyl)carbamoyl)-1-methyl-1H-pyrrol-3-yl)-3-(8-(chloromethyl)-4-hydroxy-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indazole-6-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide hydrochloride 545968 N, Y 0.41 0.21 0.31 10 6.74216964285714 10 6.74216964285714 4.59244224035651 4.59244224035651 Yes 1.46810113007186 2.14972740250063 C44H46Cl2N14O6 Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(nn4C)C(=O)N5CC(CCl)c6c5cc(O)c7c6cnn7Cc8ccccc8)cn3C)cn2C)cc1C(=O)NCCC(=N)N TZXKMFNOUSUZEF-UHFFFAOYSA-N 3-[1-Methyl-4-[[1-methyl-4-(1-methyl-3-[6-(1-benzyl-4-chloromethyl-8-hydroxy-4,5-dihydro-6H-pyrrole-[3,2-e]-1-H-indazole]carboxypyrazole-5-carboxamido)pyrrole-2-carboxamido]pyrrole-2-carboxamido]-pyrrole-2-carboxamido]propionamidine hydrochloride 551447 N, Y 0.41 0.11 0.31 10 5.62226339285714 10 5.62226339285714 4.89496114397432 4.89496114397432 Yes 1.14858182271337 0.727302248882821 C38H40Cl2N12O5 Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(nn3C)C(=O)N4CC(CCl)c5c4cc(O)c6c5cnn6Cc7ccccc7)cn2C)cc1C(=O)NCCC(=N)N WPDAZZIWHKUQQT-UHFFFAOYSA-N 5-(3-Benzyl-8-chloromethyl-4-hydroxy-7,8-dihydro-3H-pyrrolo[3,2-e]indazole-6-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid {5-[5-(2-carbamimidoyl-ethylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]-1-methyl-1H-pyrrol-3-yl}-amide hydrochloride, N-(5-((5-((3-amino-3-iminopropyl)carbamoyl)-1-methyl-1H-pyrrol-3-yl)carbamoyl)-1-methyl-1H-pyrrol-3-yl)-3-(3-benzyl-8-(chloromethyl)-4-hydroxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indazole-6-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide hydrochloride 136581 N, Y 0.464545454545455 0.782727272727273 0.464545454545455 22 4.50383743912338 22 5.88665714285714 6.94517390849299 6.91613190833661 Yes 7.14166666666667 0.851148766518095 -1.02947476547947 C21H20O3 COc1cc(\C=C/c2ccc3ccccc3c2)cc(OC)c1OC GOOTUFTVCKSZRA-HJWRWDBZSA-N (Z)-2-(3,4,5-trimethoxystyryl)naphthalene, 2-[(Z)-2-(3,4,5-Trimethoxy-phenyl)-vinyl]-naphthalene, naphtylcombretastatin NAPHTHYLCOMBRETASTATIN 137888 N, Y 0.41 0.81 0.41 5 6.74342767857144 5 6.75792857142859 4.27876711959831 4.83474988556507 Yes 1.39778245646284 1.92317868586352 C22H26N2O5 CNC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C NLBLGIGBTKMQSA-INIZCTEOSA-N N-((S)-1,2,3-Trimethoxy-10-methylamino-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1,2,3-Trimethoxy-10-methylamino-9-oxo-2,3,5,6,7,9-hexahydro-benzo[a]heptalen-7-yl)-acetamide, N-(1,2,3-Trimethoxy-10-methylamino-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 137854 Y 0.81952380952381 1.01 0.914761904761905 21 6.24428039965986 21 5.81891071428572 5.10744060693936 5.7185771995223 Yes 1.01754518847307 0.100333514763418 C22H22F3NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C(F)(F)F MCHADYPYCJQLMV-AWEZNQCLSA-N 2,2,2-Trifluoro-N-(1,2,3,10-tetramethoxy-9-oxo-2,3,5,6,7,9-hexahydro-benzo[a]heptalen-7-yl)-acetamide, 2,2,2-Trifluoro-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-trifluoroacetyl-N-deacetylcolchicine 137344 N, Y 1.01 0.91 1.01 10 4.20212568231441 10 5.444796875 5.15530414462676 5.15530414462676 Yes 1.05615434555398 0.28949273037324 C17H18O6 COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(O)c1 UXUUPZLXRAZGAF-UHFFFAOYSA-N (2-Hydroxy-4-methoxy-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone 140611 N, Y 0.295714285714286 0.0957142857142857 0.152857142857143 70 2.40634706632653 70 6.58664285714286 2.58518381855797 2.84920202364769 Yes 2.3117500277184 3.73744083349517 C16H19NO3 COc1ccc(NCc2cc(OC)cc(OC)c2)cc1 QKPUNSNLZPVYMM-UHFFFAOYSA-N (3,5-Dimethoxy-benzyl)-(4-methoxy-phenyl)-amine, SID495367 140612 N, Y 0.304117647058824 0.0835294117647059 0.112941176470588 68 4.16392299107143 68 5.6893125 4.12804547695601 5.16193941030027 Yes 1.10216568769626 0.52737308969973 C17H21NO4 COc1ccc(CNc2cc(OC)c(OC)c(OC)c2)cc1 DYEUTHLELOFMTM-UHFFFAOYSA-N (4-Methoxy-benzyl)-(3,4,5-trimethoxy-phenyl)-amine, SID495366 139775 Y 1.01 1.01 0.919090909090909 11 5.35011785714286 11 6.19896607142857 6.67110650934283 6.74343632566917 Yes 7.15434979920636 0.919259228092945 -0.544470254240601 C19H25NO3 COc1cc(CCc2ccc(cc2)N(C)C)cc(OC)c1OC PHFSXZADLXBMFQ-UHFFFAOYSA-N Dimethyl-{4-[2-(3,4,5-trimethoxy-phenyl)-ethyl]-phenyl}-amine 140832 Y 1.01 1.01 0.885 8 5.84694765625 8 6.328475 7.0772833064104 7.91777468010417 Yes 7.94981234754667 0.799274449663518 -1.58929968010417 C19H23NO3 COc1cc(\C=C\c2ccc(cc2)N(C)C)cc(OC)c1OC PHDDAWSHQWUPPP-VOTSOKGWSA-N Dimethyl-{4-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenyl}-amine 140833 Y 1.01 1.01 0.423793103448276 29 6.36397275246305 29 6.62040868506494 6.87609582234854 7.22889671003484 Yes 8.63480296794575 0.91582560252587 -0.608488024969904 C19H23NO3 COc1cc(\C=C/c2ccc(cc2)N(C)C)cc(OC)c1OC PHDDAWSHQWUPPP-SREVYHEPSA-N (Z)-N,N-dimethyl-4-(3,4,5-trimethoxystyryl)aniline, Dimethyl-{4-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenyl}-amine, Dimethyl-{4-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenyl}-amine 139409 N, Y 1.01 0.646363636363636 0.919090909090909 11 6.02543806818182 11 6.074475 6.53251065057202 7.34275814381182 Yes 7.39491978382509 0.827274285905675 -1.26828314381182 C18H19ClO4 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)c(Cl)c1 ZTKGWSMDUAPFEZ-WAYWQWQTSA-N 5-[2-(2-Chloro-4-methoxy-phenyl)-vinyl]-1,2,3-trimethoxy-benzene 139982 N, Y 0.490519480519481 0.724285714285714 0.13987012987013 77 4.81258603896104 77 6.84142857142857 5.04879011906622 5.41660283981732 Yes 1.26304785005417 1.42482573161125 C18H20O4 COc1cccc(\C=C/c2cc(OC)c(OC)c(OC)c2)c1 HDVYOENGFYGXCE-HJWRWDBZSA-N (Z)-1,2,3-trimethoxy-5-(3-methoxystyryl)benzene, 1,2,3-Trimethoxy-5-[2-(3-methoxy-phenyl)-vinyl]-benzene, SID499334 140581 N, Y 0.348028169014085 0.897323943661972 0.150845070422535 71 5.48893836770624 71 6.0807875 4.8578258459374 4.65850071118418 Yes 1.30530998640854 1.42228678881582 C17H17ClO3 COc1cc(\C=C/c2ccc(Cl)cc2)cc(OC)c1OC PRZBYQFRFYZXBQ-PLNGDYQASA-N (Z)-2-(4'-Chlorophenyl)-1-(3,4,5-trimethoxyphenyl)ethene, 5-[2-(4-Chloro-phenyl)-vinyl]-1,2,3-trimethoxy-benzene, SID499330 140626 N, Y 0.457058823529412 0.986470588235294 0.127647058823529 85 5.03171450630252 85 5.33469821428571 5.42629497491958 5.68652388432204 Yes 0.938129923096547 -0.351825670036326 C17H17BrO3 COc1cc(\C=C/c2ccc(Br)cc2)cc(OC)c1OC UBBBWYGKBDCYDY-PLNGDYQASA-N (Z)-5-(4-bromostyryl)-1,2,3-trimethoxybenzene, 5-[2-(4-Bromo-phenyl)-vinyl]-1,2,3-trimethoxy-benzene, SID499328 140509 N, Y 0.412173913043478 0.162173913043478 0.118695652173913 92 4.7420814052795 92 5.6689512706044 4.55114203540537 4.7906574588215 Yes 1.18333471331072 0.878293811782895 C17H18O3 COc1cc(\C=C/c2ccccc2)cc(OC)c1OC CMQGCWMEXQRWSS-KTKRTIGZSA-N (Z)-1,2,3-trimethoxy-5-styrylbenzene, (Z)-2-Phenyl-1-(3,4,5-trimethoxyphenyl)ethene, (Z)-3,4,5-Trimethoxystilbene, 1,2,3-Trimethoxy-5-styryl-benzene, SID499273 139950 Y N, Y 0.172790697674419 1.0022480620155 0.0487596899224806 129 6.93957122958195 129 potent 7.196625 7.12632752403846 3.70919090261782 3.74597183656759 No 1.90239751790774 3.38035568747087 C15H19N3O5 COC(COC(=O)N)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C SHHKQEUPHAENFK-UHFFFAOYSA-N 2,5-bis(1-aziridinyl)-3-[2-(carbamoyloxy)-1-methoxyethyl]-6-methyl-p-benzoquinone, 2-(2,5-di(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dienyl)-2-methoxyethyl carbamate, Carbamic acid 2-(2,5-bis-aziridin-1-yl-4-methyl-3,6-dioxo-cyclohexa-1,4-dienyl)-2-methoxy-ethyl ester, Carboquone, SID144206299, SID423331, SID92763414 CARBOQUONE 2039007 Y 1.01 1.01 0.76 4 7.10440625 4 7.10440625 6.19179388046748 6.19179388046748 Yes 1.14739062493851 0.91261236953252 C29H35Cl2N3O4 Cl.CC[C@]1(O)CC2=C(COC1=O)C(=O)N3CC4=C(CN5CCC(C)CC5)C6C=C(C)C(=CC6N=C4C3=C2)Cl KFCGYNOBYYXEJP-OQQWPIPZSA-N 9-chloro-4-ethyl-4-hydroxy-10-methyl-12-(4-methylhexahydro-1-pyridinylmethyl)-(4S)-4,5,5a,7a,11a,13,15,15a-octahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione hydrochloride 142257 Y 1.01 1.01 1.01 2 7.37453125 2 7.37453125 6.81613613773525 6.81613613773525 Yes 1.08192252927188 0.55839511226475 C47H57NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)C4CCCCC4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C YIZIPFKUMXAHCY-OXVPGFMRSA-N 2-cyclohexylcarbonyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate 142401 Y 1.01 1.01 1.01 2 7.75200892857143 2 7.75200892857143 7.33647796962959 7.33647796962959 Yes 1.05663902497383 0.41553095894184 C43H65NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)C4CCCCC4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)C6CCCCC6)C(=C([C@@H](O)C3=O)C5(C)C)C HWZFYJIFUDLGIZ-IVTDUOQSSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-neobutyloxycarboxamido-3-phenylpropanoate 142402 Y 1.01 1.01 1.01 2 7.56357142857144 2 7.56357142857144 8.22261436421027 8.22261436421027 Yes 0.91984995204112 -0.659042935638829 C43H59NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)C6CCCCC6)C(=C([C@@H](O)C3=O)C5(C)C)C KXBAFTSUYUODDI-IVTDUOQSSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-neobutyloxycarboxamido-3-cyclohexylpropanoate 142517 Y 1.01 1.01 1.01 2 7.65092857142858 2 7.65092857142858 6.4955496898716 6.4955496898716 Yes 1.17787237981699 1.15537888155698 C43H59NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)C4CCCCC4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C RTRCHEBOUOKTHR-IVTDUOQSSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-cyclohexylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-neobutyloxycarboxamido-3-phenylpropanoate 142037 Y 1.01 1.01 1.01 15 6.25233928571429 15 6.25233928571429 1.99999999999999 1.99999999999999 Yes 3.12616964285716 4.2523392857143 C23H24F3NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)N(C)C(=O)C(F)(F)F HRGYENSCJVMEMY-HNNXBMFYSA-N 2,2,2-Trifluoro-N-methyl-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 142253 Y 1.01 1.01 1.01 15 5.81371875 15 5.81371875 3.29222515915005 3.29222515915005 Yes 1.76589342130564 2.52149359084995 C23H25NO6S COc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC(=O)C)SC XDTCYUZOIFRQND-KRWDZBQOSA-N Acetic acid 7-acetylamino-1,3-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-2-yl ester 142231 N, Y 0.951176470588235 0.0688235294117647 0.951176470588235 17 5.76783615196079 17 5.76783615196078 3.62607159627679 2.01581428389735 Yes 2.86129342273006 3.75202186806343 C28H31NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)N(C)Cc4ccccc4O SOFSXTKPGSIDCI-NRFANRHFSA-N 7-[(2-Hydroxy-benzyl)-methyl-amino]-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one, Speciosine SPECIOSINE 141748 N, Y 1.01 0.543333333333333 1.01 15 5.11117410714286 15 5.11117410714286 4.54675003497002 4.54675003497002 Yes 1.12413791561703 0.56442407217284 C23H27NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)N(C)C(=O)C AHZFWPXTSZCLDJ-KRWDZBQOSA-N N-Methyl-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 142508 Y 0.954444444444444 1.01 0.954444444444444 18 5.9516001984127 18 5.82484375 3.30269821006603 2.02651693488002 Yes 2.87431289112068 3.79832681511998 C22H22F3NO6 COC1=CC2=C(C=CC1=O)c3c(CC[C@@H]2NC(=O)C(F)(F)F)cc(OC)c(OC)c3OC MMPDMRMUKXXBSV-AWEZNQCLSA-N 2,2,2-Trifluoro-N-(1,2,3,9-tetramethoxy-10-oxo-5,6,7,10-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, N-trifluoroacetyl-N-deacetylisocolchicine 142445 Y 0.426666666666667 1.01 0.454444444444444 36 6.45811011904764 36 6.45811011904764 5.72715868620469 5.67749148301892 Yes 1.13749358116406 0.780618636028716 C22H25NO6 COC1=CC=C2C(=CC1=O)[C@@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C IAKHMKGGTNLKSZ-MRXNPFEDSA-N N-(1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID11111007, SID11112178, SID11113078, SID124882771, SID26754264 140933 Y 0.676666666666667 1.01 0.343333333333333 3 5.56967738095238 3 5.56967738095238 3.65401178452146 3.65401178452146 Yes 1.5242636612574 1.91566559643092 C25H24N3O.Br [Br-].CCc1cc2c3[nH]c4cc(OCc5ccccc5)ccc4c3cc[n+]2nc1CC YBTXTEXPWMKCCO-UHFFFAOYSA-N 9-Benzyloxy-2,3-diethyl-11H-4,11-diaza-4a-azonia-benzo[a]fluorene bromide 699696 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 5.0590625 3 5.0590625 5.94299560911454 5.94299560911454 Yes 0.851264721151924 -0.88393310911454 C39H43N3O6S CCc1cc2c3c(cc[n+]2nc1CC)c4ccc(OCc5ccccc5)cc4n3C(=O)OC(C)(C)C.Cc6cc(C)c(c(C)c6)S(=O)(=O)[O-] QMROLTZMIMNEFY-UHFFFAOYSA-M 9-Benzyloxy-11-tert-butoxycarbonyl-2,3-diethyl-11H-4,11-diaza-4a-azonia-benzo[a]fluorene with MSTS 143679 N, Y 1.01 0.51 0.51 2 6.01421428571428 2 6.01421428571428 6.63055680772416 6.63055680772416 Yes 0.907045133631631 -0.61634252200988 C40H48O8 CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)Oc1c(OC)cc(cc1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24 VFOUMWSFBSKIQA-MQURGWEASA-N (5Z,8Z,11Z,14Z)-Nonadeca-5,8,11,14-tetraenoic acid 2,6-dimethoxy-4-((5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-phenyl ester 143287 Y 0.885 1.01 0.51 8 8.3956830357143 8 8.3956830357143 7.1572829308354 7.1572829308354 Yes 8.85 1.17302656844032 1.2384001048789 C41H57NO14 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](O)C(=C1C)C2(C)C MKLZWZQIDOJSKF-ROXBGBNYSA-N SB-T-1101 143288 Y 1.01 1.01 0.51 2 7.27569196428572 2 7.27569196428572 8.22261436421027 8.22261436421027 Yes 0.88483925452638 -0.946922399924549 C42H59NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C HVKFBSIELYTWMW-RHYHSIKKSA-N SB-T-1111 143047 Y 1.01 1.01 0.61 5 7.27345089285715 5 7.27345089285715 7.42925931474259 7.42925931474259 Yes 8.688 0.979027731394938 -0.15580842188544 C45H53NO14 CC(=C[C@H](NC(=O)c1ccccc1)[C@@H](O)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)C5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C2C)C3(C)C)OC(=O)C)C PZWMPQLHLZWVMM-ORPXVGQASA-N RAH-1 143048 Y 1.01 1.01 0.61 5 5.99635714285715 5 5.99635714285715 8.21881421487001 8.21881421487001 Yes 8.352 0.729589085005493 -2.22245707201286 C43H59NO15 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C FZKDZYMJFJHGJQ-BPTHCHJUSA-N SB-T-1102 210319 Y 1.01 1.01 0.641578947368421 19 5.99635714285715 19 5.99635714285715 9.03414281496748 9.03414281496748 Yes 9.09888888888889 0.663743895317061 -3.03778567211033 C43H57NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C NRISGROGJFACOP-LYEXFJIESA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-amino-t-butoxy carbonyl-2-hydroxy-5-methyl-4-hexenoate, 10-Acetyl-3'-3'-(2-methyl-2-propenyl) docetaxel, SB-T-1212 143050 Y 1.01 1.01 0.61 5 6.38954017857144 5 6.38954017857144 6.79956260929139 6.79956260929139 Yes 8.916 0.939698705007927 -0.41002243071995 C42H55NO15 C\C=C\[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C HBRLRDOKYRAGEY-FEKBWSNWSA-N SB-T-1302 142901 Y 0.676666666666667 1.01 0.343333333333333 3 8.33495535714287 3 8.33495535714287 7.10373808075145 7.10373808075145 Yes 1.17331963290251 1.23121727639142 C41H55NO14 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)C CFTVDRKOGSPAGQ-ROXBGBNYSA-N SB-T-1211 142985 Y 1.01 1.01 0.51 2 7.65092857142858 2 7.65092857142858 7.20763256762554 7.20763256762554 Yes 1.06150369065623 0.443296003803041 C45H55NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)\C=C\c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C RQBLJKILGIMVBF-AKIGJPGTSA-N SB-T-1201 143588 N, Y 1.01 0.51 0.51 2 6.66328950770135 2 6.66328950770136 6.3751716455869 6.3751716455869 Yes 1.04519374193068 0.288117862114455 C74H80N2O24 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C.CC(=O)O[C@H]6C(=O)[C@]7(C)[C@@H](O)C[C@H]8OC[C@@]8(OC(=O)C)C7[C@H](OC(=O)c9ccccc9)[C@]%10(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c%11ccccc%11)c%12ccccc%12)C(=C6C%10(C)C)C BFHULMZYMXQSQW-IFZCHKFJSA-N Mixture of Daunorubicin and paclitaxel MIXTURE OF DAUNORUBICIN AND PACLITAXEL 143410 N, Y 0.11 0.71 0.16 20 4.85117291666667 20 5.14701369047619 3.19999260780671 2.59212958206273 Yes 1.98563132263641 2.55488410841346 C20H14O7 O[C@H]1C=CC(=O)[C@]23O[C@]12[C@@H](O)[C@H]4O[C@H]4C35Oc6cccc7cccc(O5)c67 AUWGMDYISSBOED-CCNMWVGKSA-N 3b',4'-dihydroxyspiro[naphtho[1,8-de][1,3]dioxine-2,2'-(1a',2',3b',3e',4',4a'-hexahydrooxireno[2',3':6,7]naphtho[4a,8a-b]oxirene)]-3e'-one, diepoxin Zeta 144554 Y Y 0.355238095238095 1.01 0.20047619047619 84 7.49250122236394 84 potent 7.35228571428571 7.35228571428571 4.67785984703271 4.67785984703271 Yes 1.57171996483594 2.674425867253 C34H33Cl2N5O2 COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)c2c1 JXKNOHCXCIJXLN-UHFFFAOYSA-N 6-chloro-N-(3-(3-(6-chloro-2-methoxyacridin-9-ylamino)propylamino)propyl)-2-methoxyacridin-9-amine, N-(6-Chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-propane-1,3-diamine, N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxyacridin-9-ylamino)-propyl]-propane-1,3-diamine, N-(6-chloro-2-methoxy-acridin-9-yl)-N0-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-propane-1,3-diamine, SID514450 144068 N, Y 0.21 0.51 0.11 10 5.08299643316601 10 5.08299643316601 5.61781384376247 5.61781384376247 Yes 5.17825169231345 0.904799727176742 -0.534817410596462 C57H57Cl2N7O7 COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)C(=O)C(CNC(=O)OCC7c8ccccc8c9ccccc79)NC(=O)OC(C)(C)C)c2c1 OFEPHVCXRWYKQD-UHFFFAOYSA-N (2-{Bis-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-carbamoyl}-2-tert-butoxycarbonylamino-ethyl)-carbamic acid 9H-fluoren-9-ylmethyl ester 145199 Y N, Y 0.256073298429319 1.00476439790576 0.172303664921466 191 5.67831019384193 191 mild 5.70428571428571 5.68309047041146 4.18422491152897 4.19112917868335 Yes 1.35598074602817 1.49196129172811 C15H11N3 c1ccc(nc1)c2cccc(n2)c3ccccn3 DRGAZIDRYFYHIJ-UHFFFAOYSA-N 2,6-di(pyridin-2-yl)pyridine, 2-(6-(pyridin-2-yl)pyridin-2-yl)pyridine, GNF-Pf-4776, SID3711742, SID70320, TCMDC-123985, [2,2';6',2'']Terpyridine, [2,2';6',2'']TerpyridineTerpy TERPYRIDINE 490427 Y Y 0.953859649122807 1.01 0.564385964912281 285 6.0115 285 mild 6.0115 6.0115 4.98469413128328 4.9402895907981 Yes 1.21683150137538 1.0712104092019 C46H58N4O14S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.OS(=O)(=O)O AQTQHPDCURKLKT-JKDPCDLQSA-N SID112141, SID26663041, SID49731983, SID855866, VINCRISTINE SULFATE, Vincristine Sulfate, Vincristine sulfate, Vincristine sulphate, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1-azonia-11-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-(10S,12R,19R)-16-azonia-8-az sulfate, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1-azonia-11-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-(10S,12R,19R)-16-azonia-8-az; sulphate (Vincristine sulphate), methyl-12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,17S)-1-azonia-11-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-11-methylcarbonyloxy-(10S,12R,19R)-16-azonia-8-az; sulfate, vincristine sulfate, vincristine sulphate, vincristinesulfate VINCRISTINE SULFATE 146294 N, Y 0.787777777777778 0.343333333333333 0.343333333333333 18 6.76586607142857 18 6.76586607142857 4.2287822016768 4.2287822016768 Yes 5.21635351831835 1.59995614547038 2.53708386975177 C26H22O10 COc1cc(ccc1O)[C@H]2Oc3cc(cc(OC)c3O[C@@H]2CO)C4=CC(=O)c5c(O)cc(O)cc5O4 NIOAGUZTTGFPGK-ILBGXUMGSA-N (+/-)-5'-Methoxyhydnocarpin-D, 5'-Methoxyhydnocarpin D, 5,7-Dihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-8-methoxy-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chromen-4-one (Flavonolignan 5'-methoxyhydnocarpin-D) 139277 N, Y 0.0403030303030303 0.97969696969697 0.0403030303030303 33 6.38465674603175 33 6.38465674603175 4.53117400134268 4.5587170941856 No 1.40053804921894 1.82593965184615 C20H16N2O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(O)cccc5nc34)C2=O LCZZWLIDINBPRC-FQEVSTJZSA-N (20S)-4-Ethyl-4,10-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, Hydroxycamptothecine, SID26756787, SID26756788 168512 Y 0.76 1.01 0.76 4 6.85581640625 4 6.84953125 4.47276328128791 3.76997619047619 Yes 1.81686326489368 3.07955505952381 C20H17N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(N)ccc5nc34)C2=O MVUUMBZAHAKPKQ-FQEVSTJZSA-N (20S)-9-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-9-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 147398 Y Y 0.301666666666667 1.01 0.0516666666666667 96 6.55628838808761 96 mild 6.11525 6.44347651627219 2.21520264906718 2.12511954365079 No 2 3.0320536722385 4.3183569726214 C20H17N3O4 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(N)cccc5nc34)C2=O FUXVKZWTXQUGMW-UHFFFAOYSA-N (20RS)-10-Amino-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, SID494811, SID92763359 9-Aminocamptothecin 147654 Y 0.51 1.01 0.51 2 6.4494375 2 7.0305625 4.49697991509374 4.62823664675475 Yes 1.51905856087323 2.40232585324525 C20H16N2O5 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(O)cccc5nc34)C2=O LCZZWLIDINBPRC-UHFFFAOYSA-N (20RS)-4-Ethyl-4,10-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 148912 N, Y 0.343333333333333 0.0766666666666667 0.0766666666666667 15 6.24844583333333 15 6.30108854166666 5.20009543559022 5.11916908254914 No 1.23088111372344 1.18191945911752 C30H26O10 COC1=C2C[C@](C)(O)[C@H](C(=O)C)C3=C(OC)C(=O)c4c(O)cc(OC)c5c4c3c2c6c(C1=O)c(O)cc(OC)c56 BQJKVFXDDMQLBE-RNAHPLFWSA-N 1-acetyl-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-2,3,5,12-tetrahydro-1H-cyclohepta[ghi]perylene-5,12-dione, Hypocrellin A, rel-Hypocrellin A HYPOCRELLIN A 149366 Y 0.26 1.01 0.51 4 6.40483880208334 4 5.67564583333334 5.35200611953611 5.52055439288391 Yes 1.02809345392002 0.15509144044943 C20H16N2O4 CCC1(O)C(=O)CC2=C1C=C3N(Cc4cc5cc(O)ccc5nc34)C2=O KTIRBUGSEJOKOQ-UHFFFAOYSA-N 1-ethyl-1,9-dihydroxy-2,3,4,6-tetrahydro-1H-cyclopenta[6,7]indolizino[1,2-b]quinoline-2,4-dione 149477 Y 0.438571428571429 1.01 0.581428571428571 7 5.98595323129252 7 5.65464583333334 5.69260679098797 5.41491091442873 Yes 1.04427310489371 0.23973491890461 C21H16N2O5 CCC1(O)C(=O)CC2=C1C=C3N(Cc4cc5cc6OCOc6cc5nc34)C2=O LXVLJCIDEQCOEM-UHFFFAOYSA-N 7-ethyl-7-hydroxy-8,9,10,12-tetrahydro-7H-cyclopenta[6,7]indolizino[1,2-b][1,3]dioxolo[4,5-g]quinoline-8,10-dione, S36272 150375 N, Y 0.828181818181818 0.464545454545455 0.737272727272727 11 3.22093825081169 11 5.3844759672619 5.26248984397616 5.88453495642258 Yes 0.915021493989955 -0.500058989160677 C17H18O7 COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(O)c1O WCZBBVLCJJAASE-UHFFFAOYSA-N (2,3-Dihydroxy-4-methoxy-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone, Hydroxyphenstatin HYDROXYPHENSTATIN 150005 N, Y 1.01 0.26 0.51 8 5.700125 8 5.700125 5.15071994809525 5.15071994809525 Yes 1.10666568119432 0.54940505190475 C45H44O13P2 COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(OP(=O)(OCc3ccccc3)OCc4ccccc4)c1OP(=O)(OCc5ccccc5)OCc6ccccc6 ZJCAZAPJEZHFCV-UHFFFAOYSA-N Phosphoric acid dibenzyl ester 2-(bis-benzyloxy-phosphoryloxy)-3-methoxy-6-(3,4,5-trimethoxy-benzoyl)-phenyl ester 150774 Y Y 0.281186440677966 1.01 0.0608474576271187 59 6.51235525121066 59 ultrapotent 8.47471428571429 6.51235525121066 6.67106887068904 6.67106887068904 No 0.97620866722337 -0.158713619478378 C21H21ClN2O5 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4ccc(O)cc34 KFMLAUJMEDHHPN-UHFFFAOYSA-N (3-Chloromethyl-6-hydroxy-2,3-dihydro-indol-1-yl)-(5,6,7-trimethoxy-1H-indol-2-yl)-methanone, SID517237 150881 Y 1.01 1.01 0.51 2 7.2025 2 7.2025 5.70867241407403 5.70867241407403 Yes 1.26167687994202 1.49382758592597 C45H49NO13 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(O)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C FCMGXYOFDLQWFD-WXPIAUJCSA-N 4-Deacetylpaclitaxel 150195 Y 1.01 1.01 0.51 2 7.8973125 2 7.8973125 5.14930248878506 5.14930248878506 Yes 1.53366645622392 2.74801001121494 C52H53NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)c4ccccc4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C DYHYUCVRQRDOIA-DNRVDUIKSA-N Paclitaxel analogue 150196 Y 1.01 1.01 0.51 2 6.24698214285714 2 6.24698214285714 3.59547669332848 3.59547669332848 Yes 1.73745588573794 2.65150544952866 C52H52FNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)c4ccc(F)cc4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C WEFZDYKBFQWNHA-DNRVDUIKSA-N Paclitaxel analogue 150197 Y 1.01 1.01 0.51 2 6.62021875 2 6.62021875 6.09851093660311 6.09851093660311 Yes 1.0855467537601 0.52170781339689 C47H48Cl3NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C(Cl)(Cl)Cl)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C LYGGBTABZNKZCO-PBRVSDDYSA-N Paclitaxel analogue 150479 Y 1.01 1.01 0.51 2 6.24698214285714 2 6.24698214285714 6.96944566271753 6.96944566271753 Yes 0.896338452895164 -0.72246351986039 C51H57NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C4CCCC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C IITDEWWYPLPXMX-ZVFOMFRUSA-N Paclitaxel analogue 150480 N, Y 1.01 0.51 0.51 2 5.64221875 2 5.64221875 6.64927427525729 6.64927427525729 Yes 0.848546550560464 -1.00705552525729 C51H59NO14 CCCCCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C NPKKBJYPVUPCIZ-PZRBGPRZSA-N Paclitaxel analogue 150392 Y 1.01 1.01 0.343333333333333 3 7.36909375 3 7.36909375 5.38348491299081 5.38348491299081 Yes 1.36883336149373 1.98560883700919 C50H55NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C4CCC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C VNPYTCDZWVJWJV-DZSXOUMGSA-N Paclitaxel analogue 150393 Y 1.01 1.01 0.51 2 7.83290625 2 7.83290625 6.61125823742675 6.61125823742675 Yes 1.18478298210429 1.22164801257325 C50H57NO14 CCCCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C OUHVVODGTJHGAY-KIEGOKLPSA-N Paclitaxel analogue 150662 Y 1.01 1.01 0.51 2 6.67818750000001 2 6.67818750000001 7.87229646987482 7.87229646987482 Yes 0.848315040668965 -1.19410896987481 C49H53NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C4CC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C DVCIMFQVDJQICA-PINALNPVSA-N Paclitaxel analogue 150663 Y 1.01 1.01 0.51 2 6.00509375 2 6.00509375 6.76407831452048 6.76407831452048 Yes 0.887791872117866 -0.75898456452048 C49H53NO14 C\C=C\C(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C FLJVHRDZUBQHSD-OVDCXUGHSA-N Paclitaxel analogue 150665 Y 1.01 1.01 0.51 2 7.2821875 2 7.2821875 5.05666666666667 5.05666666666667 Yes 1.44011618325643 2.22552083333333 C49H55NO14 CC(C)C(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C UMTYFCJQAJYIIG-PINALNPVSA-N Paclitaxel analogue 150505 Y 1.01 1.01 0.51 2 6.12157589285715 2 6.12157589285715 6.96944566271753 6.96944566271753 Yes 0.878344733441859 -0.84786976986038 C49H55NO14 CCCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C LKYDFWPAZWXCAW-NXHQNDHMSA-N Paclitaxel analogue 150506 Y 1.01 1.01 0.51 2 5.99635714285714 2 5.99635714285714 6.45295998961829 6.45295998961829 Yes 0.929241333047819 -0.45660284676115 C44H55NO17 CCOC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c6occc6)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C MWQGZFWYULZGST-VVSYVSLCSA-N Paclitaxel analogue 150682 Y 1.01 1.01 0.343333333333333 3 7.38163839285715 3 7.38163839285714 5.57358793161014 5.57358793161014 Yes 1.32439614902149 1.808050461247 C45H49NO16 COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7occc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C KFDRFXVQMJKNNO-VTTPYLMDSA-N Paclitaxel analogue 150683 Y 1.01 1.01 0.51 2 5.99635714285714 2 5.99635714285714 6.21452872281204 6.21452872281204 Yes 0.964893302503528 -0.2181715799549 C43H53NO17 COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c6occc6)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C RVNFLSADDVDUPK-KKFHOQJUSA-N Paclitaxel analogue 150630 N, Y 1.01 0.676666666666667 0.343333333333333 3 6.11871875 3 6.11871875 5.10463674113395 5.10463674113395 Yes 1.19865899578993 1.01408200886605 C46H57NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C4CCC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c7occc7)C(=C1C6(C)C)C PJSZUZRAEZAIRU-ABZSFBEVSA-N Paclitaxel analogue 150631 Y 1.01 1.01 0.51 2 7.43756250000001 2 7.43756250000001 7.6675961035638 7.6675961035638 Yes 0.969999253943896 -0.23003360356379 C48H53NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C4CCC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8occc8)C(=C1C6(C)C)C RQGNYFBXUCMXRU-CGMPKQHCSA-N Paclitaxel analogue 150632 Y 1.01 1.01 0.343333333333333 3 6.88750000000001 3 6.88750000000001 5.77839740237586 5.77839740237586 Yes 1.19193948086162 1.10910259762415 C47H55NO14 CC(=CC(NC(=O)c1ccccc1)[C@@H](O)C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)C5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C2C)C3(C)C)OC(=O)C7CC7)C FUUMUSZZKPFMIE-KZSUVIFXSA-N Paclitaxel analogue 150633 Y 1.01 1.01 0.343333333333333 3 6.0974375 3 6.0974375 5.2631963001474 5.2631963001474 Yes 1.15850467135897 0.834241199852601 C45H59NO15 CC(=CC(NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C6CC6)C SCSDHKLZCSNDRM-OBVIWZKISA-N Paclitaxel analogue 150684 Y 1.01 1.01 0.51 2 5.99635714285714 2 5.99635714285714 7.62783593465254 7.62783593465254 Yes 0.786115117607112 -1.6314787917954 C45H55NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C4CC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c7occc7)C(=C1C6(C)C)C HUZIUUJOHPUXFJ-XFVXEEIDSA-N Paclitaxel analogue 150685 Y 1.01 1.01 0.51 2 6.69403125 2 6.69403125 7.94342757654891 7.94342757654891 Yes 0.842713197230191 -1.24939632654891 C47H51NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C4CC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8occc8)C(=C1C6(C)C)C AWQYIVKEANPTOW-SRXQNGMYSA-N Paclitaxel analogue 150750 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.99128125000001 3 5.99128125000001 5.92007132798878 5.92007132798878 Yes 1.01202855811459 0.0712099220112297 C45H57NO17 CCCOC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c6occc6)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C WZPRKWNGVIBINS-XFVXEEIDSA-N Paclitaxel analogue 150751 N, Y 1.01 0.676666666666667 0.343333333333333 3 7.35528125000001 3 7.35528125000001 5.57096469906537 5.57096469906537 Yes 1.32028861199461 1.78431655093464 C46H51NO16 CCOC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7occc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C CMSRGOGNPZEBKW-PBRVSDDYSA-N Paclitaxel analogue 150698 Y 1.01 1.01 0.51 2 6.0011875 2 6.0011875 8.47730849841549 8.47730849841549 Yes 0.707911892214574 -2.47612099841549 C47H57NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C4CC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c7ccccc7)C(=C1C6(C)C)C ZMGXKLCCYIMIPE-JYPUHQIVSA-N Paclitaxel analogue 150699 Y 1.01 1.01 0.51 2 5.90900000000001 2 5.90900000000001 7.84148499245268 7.84148499245268 Yes 0.753556246767971 -1.93248499245267 C45H57NO16 CCCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)OC(C)(C)C)c6occc6)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C VRTPKKCEAVJRRQ-LGCXISMTSA-N Paclitaxel analogue 150761 Y 1.01 1.01 0.51 2 7.58932142857144 2 7.58932142857143 6.95118894904829 6.95118894904829 Yes 1.09180191823307 0.638132479523144 C48H52N2O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)N4CC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C ACANRFWZNZUZIF-CGMPKQHCSA-N Paclitaxel analogue 150762 Y 1.01 1.01 0.51 2 7.35528125 2 7.35528125 6.17176204014893 6.17176204014893 Yes 1.19176358423283 1.18351920985107 C49H51N3O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)n4ccnc4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C ZDIABXXCKJGOLS-PINALNPVSA-N Paclitaxel analogue 150403 Y 1.01 1.01 0.51 2 6.31204464285714 2 6.31204464285714 6.69361418973242 6.69361418973242 Yes 0.942994989543828 -0.38156954687528 C50H56N2O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)NC4CCC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C TWOUPRVGGMGLTQ-DZSXOUMGSA-N Paclitaxel analogue 150404 Y 1.01 1.01 0.51 2 7.94109375 2 7.94109375 6.30916433390022 6.30916433390022 Yes 1.25866015366427 1.63192941609978 C49H55NO15 CCCOC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C NEWLOQBEESGPAT-PINALNPVSA-N Paclitaxel analogue 150710 Y 1.01 1.01 0.51 2 6.29076339285714 2 6.29076339285714 7.20465399605087 7.20465399605087 Yes 0.873152742144915 -0.91389060319373 C48H53NO15 CCOC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C QIRMRTNHRRUKPH-CGMPKQHCSA-N Paclitaxel analogue 150711 Y 1.01 1.01 0.51 2 6.76046875 2 6.76046875 7.90280443689713 7.90280443689713 Yes 0.855451859397695 -1.14233568689713 C47H51NO15 COC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C GMJWGJSDPOAZTP-SRXQNGMYSA-N Paclitaxel analogue 150987 Y 1.01 1.01 0.51 2 7.30418750000001 2 7.30418750000001 7.32593908157575 7.32593908157575 Yes 0.997030881456489 -0.0217515815757396 C48H53NO14 CCC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C3=O)C5(C)C)C ROZAIPAEKHWPGI-BAQMBTLPSA-N Paclitaxel analogue 150988 Y 1.01 1.01 0.51 2 7.27345089285714 2 7.27345089285714 5.43181276333707 5.43181276333707 Yes 1.33904668841874 1.84163812952007 C47H50FNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)CF)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C PMIBWWGSEVLPTK-FWAANERRSA-N Paclitaxel analogue 151991 N, Y 0.984683544303797 0.10493670886076 0.928987341772152 790 5.12340891161845 790 5.08089996475564 6.14214630206864 6.13968532130559 Yes 6.22166670347891 0.827550550045976 -1.05878535654995 C34H50O12 CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)\C(=C/C)\C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(=O)C)[C@@H]12)OC(=O)CCC)C IXFPJGBNCFXKPI-FSIHEZPISA-N (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-((Z)-2-methylbut-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methylbut-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate, Octanoic acid (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-butyryloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-((E)-2-methyl-but-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-7-yl ester, Octanoic acid (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-butyryloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-((Z)-2-methyl-but-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-7-yl ester, Octanoic acid (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-butyryloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-but-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-7-yl ester, Octanoic acid 6-acetoxy-4-butyryloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-but-2-enoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-7-yl ester (TG), SID26755727, SID26755729, SID50111282, SID90341536, Thapsigargin, thapsigargin THAPSIGARGIN 152447 Y 1.01 1.01 1.01 3 8.46446875000002 3 8.46446875000001 5.18956717559563 5.18956717559563 Yes 1.63105485748501 3.27490157440438 C28H39NO6S C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)c3ccc4sc(C)nc4c3 BWWLFQPNKVYYFJ-DMFSBJIFSA-N 7,11-dihydroxy-8,8,10,12,15a-pentamethyl-3-(2-methylbenzo[d][1,3]thiazol-5-yl)-(10R)-perhydrooxireno[2,3-d]oxacyclohexadecine-5,9-dione 1547894 Y 1.01 1.01 1.01 3 9.40908333333334 3 9.40908333333333 6.57435810617592 6.57435810617592 Yes 1.43117901114855 2.83472522715741 C29H39NO6 C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)c3ccc4cccnc4c3 VJSBAXNETLHRTF-ISAVXDPZSA-N 7,11-dihydroxy-8,8,10,12,15a-pentamethyl-3-(7-quinolyl)perhydrooxireno[2,3-d]oxacyclohexadecine-5,9-dione 152461 N, Y 1.01 0.51 1.01 4 6.51844419642858 4 6.51844419642858 4.8874045926495 4.8874045926495 Yes 1.33372305747556 1.63103960377908 C28H39NO5S C[C@H]1CCC\C(=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)c2ccc3sc(C)nc3c2)\C JKMXYHWBYPSLER-MHSZFZGDSA-N 3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-(2-methylbenzo[d][1,3]thiazol-5-yl)-6-oxa-9-cyclohexadecene-1,5-dione 152463 Y 1.01 1.01 1.01 3 8.82705208333335 3 8.82705208333335 6.25311980661587 6.25311980661587 Yes 1.41162369446276 2.57393227671748 C29H42N2O6 C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)c3ccc4c(c3)nc(C)n4C XZUDTPOTJAYSQI-OUMWUXIPSA-N 3-(1,2-dimethyl-1H-benzo[d]imidazol-5-yl)-7,11-dihydroxy-8,8,10,12,15a-pentamethylperhydrooxireno[2,3-d]oxacyclohexadecine-5,9-dione 152505 Y 1.01 1.01 1.01 3 9.105 3 9.105 5.05797872763508 5.05797872763508 Yes 1.8001261947294 4.04702127236492 C28H40N2O6 C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)c3ccc4c(c3)ncn4C QFLGSAZLPXRAFJ-JLPAYWOESA-N 7,11-dihydroxy-8,8,10,12,15a-pentamethyl-3-(1-methyl-1H-benzo[d]imidazol-5-yl)perhydrooxireno[2,3-d]oxacyclohexadecine-5,9-dione 152538 N, Y 1.01 0.676666666666667 1.01 3 5.98674761904763 3 5.98674761904762 5.15077497286828 5.15077497286828 Yes 1.16230036267995 0.835972646179343 C28H40N2O5 C[C@H]1CCC\C(=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)c2ccc3c(c2)ncn3C)\C FSZODVVTFRVMOF-NVLIXLSESA-N 3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-(1-methyl-1H-benzo[d]imidazol-5-yl)-6-oxa-9-cyclohexadecene-1,5-dione 153056 Y 1.01 1.01 1.01 3 6.73689047619048 3 6.73689047619048 5.28556853502281 5.28556853502281 Yes 1.27458199275083 1.45132194116767 C29H39NO5 C[C@H]1CCC\C(=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)c2ccc3cccnc3c2)\C MJJZUVBXCLLKCT-JHJKYNQASA-N 3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-(7-quinolyl)-6-oxa-9-cyclohexadecene-1,5-dione 153083 N, Y 1.01 0.898888888888889 1.01 9 7.68472222222223 9 7.3125 5.93431921257672 5.60005294927267 Yes 1.30579122487578 1.71244705072733 C28H41NO6 C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3ccccn3)\C SIBRPCAZMYQWFA-NJSQBWDTSA-N (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-((E)-1-methyl-2-pyridin-2-yl-vinyl)-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,15a-pentamethyl-3-[1-methyl-2-(2-pyridyl)-(E)-1-ethenyl]perhydrooxireno[2,3-d]oxacyclohexadecine-5,9-dione 153013 Y Y 0.536315789473684 1.01 0.420526315789474 95 10 95 ultrapotent 10 10 7.01804939132089 7.0714869852435 Yes 7.83833333333333 1.41412973266692 2.9285130147565 C27H41NO5S C[C@H]1CCC\C(=C/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)\C XOZIUKBZLSUILX-GIQCAXHBSA-N 3,15-dihydroxy-2,2,10,14,16-pentamethyl-7-[1-methyl-2-(2-methyl-1,3-thiazol-4-yl)-(E)-1-ethenyl]-6-oxa-9-cyclohexadecene-1,5-dione, Epothilone D, SID527930, epothilone D EPOTHILONE D 152995 Y N, Y 0.788625954198473 1.00872773536896 0.906946564885496 786 9.99722932569977 786 ultrapotent 10 9.93400757575758 7.18522355957404 7.2664825953674 Yes 1.36709989260702 2.66752498039018 C27H41NO6S C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C QXRSDHAAWVKZLJ-PVYNADRNSA-N (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione, (1S,7S,10R,11S,12S,16R)-7-Hydroxy-11-(S)-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12,15a-pentamethyl-3-[1-methyl-2-(2-methyl-1,3-thiazol-4-yl)-(E)-1-ethenyl]-(10R)-perhydrooxireno[2,3-d]oxacyclohexadecine-5,9-dione, Epothilone B, GNF-Pf-193, Patupilone, SID50125842, SID520207, epothilone B PATUPILONE 152957 Y Y 0.505238095238095 1.01 0.429047619047619 105 9.96188196428571 105 ultrapotent 9.99325 9.99325 8.00445855012509 8.04891988048781 Yes 8.31300428509485 1.24156410405148 1.94433011951219 C26H39NO6S C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C HESCAJZNRMSMJG-KKQRBIROSA-N (1R,3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione, (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione, (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-(1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione, (1S,7S,10R,11S,12S,16R)-7-Hydroxy-11-(S)-hydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-methyl-2-(2-methyl-1,3-thiazol-4-yl)-(E)-1-ethenyl]perhydrooxireno[2,3-d]oxacyclohexadecine-5,9-dione, Epothilone A, SID520206, epothilone A EPOTHILONE A 152963 N, Y 1.01 0.676666666666667 1.01 3 8.25608333333334 3 8.25608333333333 5.81723552052609 5.81723552052609 Yes 1.41924515591672 2.43884781280724 C29H42N2O5 C[C@H]1CCC\C(=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)c2ccc3c(c2)nc(C)n3C)\C XCNNWUDJILEBEH-ZCLNNQOXSA-N 7-(1,2-dimethyl-1H-benzo[d]imidazol-5-yl)-3,15-dihydroxy-2,2,10,14,16-pentamethyl-6-oxa-9-cyclohexadecene-1,5-dione 268066 N, Y 0.176666666666667 0.343333333333333 0.176666666666667 6 5.41381696428572 6 5.41381696428572 4.33088119900036 4.33088119900036 Yes 1.25004975096877 1.08293576528536 C25H23N9O4S NC(=N)c1cccc(c1)C2=NOC(Cn3cnnn3)(C2)C(=O)Nc4ccc(cc4)c5ccccc5S(=O)(=O)N FJIBYMWCVCRSIO-UHFFFAOYSA-N 3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4,5-dihydro-isoxazole-5-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide, 3-(3-Carbamimidoyl-phenyl)-5-tetrazol-1-ylmethyl-4,5-dihydro-isoxazole-5-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide TFA 152709 N, Y 1.01 0.61 0.81 5 5.98188839285715 5 5.98188839285715 5.92268495419097 5.92268495419097 Yes 1.00999604725291 0.0592034386661799 C41H49NO16 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)C2[C@H](Oc4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7occc7)C(=C([C@@H](O)C3=O)C6(C)C)C ASYSDTYYLGXHIZ-XUUXWKLTSA-N 3'-Dephenyl-3'-(2-furyl)-14beta-hydroxydocetaxel 1,14-carbonate 152710 Y 1.01 1.01 0.81 5 8.50832589285715 5 8.50832589285715 4.66949590566724 4.66949590566724 Yes 1.82210801010251 3.83882998718991 C40H51NO15 C\C=C/[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C1C)C3(C)C)OC(=O)C AKPFLCHKIUONJZ-YHVWACPRSA-N 3'-Dephenyl-3'-((E)-1-propenyl)-14beta-hydroxydocetaxel 1,14-carbonate 152711 Y 1.01 1.01 0.81 5 6.092 5 6.092 6.57662564400848 6.57662564400848 Yes 0.926310897070751 -0.484625644008481 C44H53NO14 CCCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C1C)C3(C)C)OC(=O)C)c7ccccc7 GBZMCEUYBFYNPQ-QASOIIKSSA-N 3'-N-debenzoyl-3'-N-n-hexanoyl-10-deacetyl-14beta-hydroxypaclitaxel 1,14-carbonate 152441 Y 1.01 1.01 0.81 5 8.54296875000001 5 8.54296875000001 7.88779322156275 7.88779322156275 Yes 1.08306195535733 0.655175528437261 C41H55NO15 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C1C)C3(C)C)OC(=O)C SFEMPLKMQDVJNF-BVNAVFNJSA-N 3'-Dephenyl-3'-(2-methylpropyl)-14beta-hydroxydocetaxel 1,14-carbonate 152442 Y 1.01 1.01 0.81 5 7.37453125 5 7.37453125 7.58458170106167 7.58458170106167 Yes 0.97230559847061 -0.210050451061669 C45H47NO14 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)C2[C@H](Oc4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C([C@@H](O)C3=O)C6(C)C)C WUCNUFJQZXKLBT-QGOHCOHPSA-N 3'-diphenyl-3'-(phenyl)-14beta-hydroxypaclitaxel 1,14-carbonate 152443 Y 1.01 1.01 0.81 5 6.50378125 5 6.50378125 5.96174285063137 5.96174285063137 Yes 1.09091945307759 0.54203839936863 C45H60N2O15 CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)N(C)C)C(=C1C)C3(C)C)OC(=O)C JFBLXMXVNGUNOG-MYKUDTPBSA-N 3'-Dephenyl-3'-(2-methyl-propenyl)-3'-N-debenzoyl-3'-N-hexanoyl-10-deacetyl-10-(N,N-dimethylcarbamoyl)-14beta-hydroxypaclitaxel 1,14-carbonate 153446 Y 1.01 1.01 0.81 5 5.96450000000001 5 5.96450000000001 7.19376633233078 7.19376633233078 Yes 0.829120619777973 -1.22926633233077 C42H53NO16 C\C=C/[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C1C)C3(C)C)OC(=O)C SRFUTTYRAGMHTI-ZQQSQTNHSA-N 3'-Dephenyl-3'-((E)-1-propenyl)-10-acetyl-14beta-hydroxydocetaxel 1,14-carbonate 153625 Y 1.01 1.01 0.81 5 6.50378125 5 6.50378125 4.49424833476865 4.49424833476865 Yes 1.44713437388074 2.00953291523135 C43H55NO17 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)C2[C@H](Oc4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C6(C)C)C PSZVKDCRODPIMK-XCBWOKNESA-N 3'-Dephenyl-3'-(2-methyl-1-propenyl)-10-(methoxylcarbonyl)-14beta-hydroxydocetaxel 1,14-carbonate 153626 Y 1.01 1.01 0.81 5 5.60034375 5 5.60034375 7.27324119586705 7.27324119586705 Yes 0.769992854517508 -1.67289744586705 C44H58N2O16 CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)C2[C@H](Oc4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C6(C)C)C QZQCYHIAWAMURZ-IAUIAYBNSA-N 3'-Dephenyl-3'-(2-methyl-1-propenyl)-10-(N,N-dimethylcarbomyl)-14beta-hydroxydocetaxel 1,14-carbonate 152886 Y 1.01 1.01 0.81 5 6.50378125 5 6.50378125 7.43097209545905 7.43097209545905 Yes 0.875226170472953 -0.92719084545905 C45H57NO16 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C7CC7)C(=C1C)C3(C)C)OC(=O)C)C PDYVELLADPZGII-QXFWWSEHSA-N 3'-Dephenyl-3'-(2-methyl-1-propenyl)-10-(cyclopropylcarbonyl)-14beta-hydroxydocetaxel 1,14-carbonate 152887 Y 1.01 1.01 0.81 5 6.50378125 5 6.50378125 7.42291620446066 7.42291620446066 Yes 0.876176029858949 -0.91913495446066 C44H57NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)C2[C@H](Oc4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C6(C)C)C NITTXNSIJDONSB-FFVKEPDKSA-N 3'-Dephenyl-3'-(2-methyl-1-propenyl)-10-propanoyl-14beta-hydroxydocetaxel 1,14-carbonate 153002 Y 1.01 1.01 0.81 5 6.0309375 5 6.0309375 6.99525511698857 6.99525511698857 Yes 0.862146898024256 -0.96431761698857 C43H55NO16 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C1C)C3(C)C)OC(=O)C)C JUGXTFXLOOHSTE-BMFZKNGCSA-N 3'-Dephenyl-3'-(2-methyl-1-propenyl)-10-acetyl-14beta-hydroxydocetaxel 1,14-carbonate 153369 Y 1.01 1.01 0.81 5 5.51806250000001 5 5.51806250000001 6.80402898930751 6.80402898930751 Yes 0.810999263623305 -1.2859664893075 C43H51NO17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)C2[C@H](Oc4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7occc7)C(=C1C6(C)C)C GOADYTLLVPGRPN-QKMFGMLNSA-N 3'-Dephenyl-3'-furyl-10-acetyl-14beta-hydroxydocetaxel 1,14-carbonate 153444 Y 1.01 1.01 0.81 5 8.50832589285715 5 8.50832589285715 5.03698993548827 5.03698993548827 Yes 1.68916873010039 3.47133595736888 C40H53NO15 CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C1C)C3(C)C)OC(=O)C OCOVBQLIWSXCRN-MMGNHDPDSA-N 3'-Dephenyl-3'-propyl-14beta-hydroxydocetaxel 1,14-carbonate 153608 Y 1.01 1.01 0.81 5 5.09229464285714 5 5.09229464285714 7.69800146060163 7.69800146060163 Yes 0.661508661555795 -2.60570681774449 C45H57NO16 C\C=C\C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)C2[C@H](Oc4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C6(C)C)C WSWDSYQYCPGRRJ-ZEZNWQKJSA-N 3'-Dephenyl-3'-(2-methyl-1-propenyl)-10-((E)-2-butenoyl)-14beta-hydroxydocetaxel 1,14-carbonate 153505 N, Y 1.01 0.41 0.81 5 7.47330803571428 5 7.47330803571428 6.70668256929317 6.70668256929317 Yes 1.11430770108774 0.76662546642111 C43H51NO15 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)C2[C@H](Oc4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C([C@@H](O)C3=O)C6(C)C)C KTXDXHUNRJHMQU-QKMFGMLNSA-N SB-T-1011 153506 Y 1.01 1.01 0.81 5 6.0309375 5 6.0309375 7.06706633233078 7.06706633233078 Yes 0.853386287377742 -1.03612883233078 C42H55NO16 CCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C1C)C3(C)C)OC(=O)C VBHRMCHAQGFQQH-QUGMFFTKSA-N 3'-Dephenyl-3'-propyl-10-acetyl-14beta-hydroxydocetaxel 1,14-carbonate 153661 Y 1.01 1.01 0.81 5 6.04678125 5 6.04678125 6.88152001439391 6.88152001439391 Yes 0.878698490646266 -0.83473876439391 C44H60N2O16 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)N(C)C)C(=C1C)C3(C)C)OC(=O)C LILNCUSIYDRFAP-IAUIAYBNSA-N 3'-Dephenyl-3'-(2-methylpropyl)-10-(N,N-dimethylcarbamoyl)-14beta-hydroxydocetaxel 1,14-carbonate 153045 Y 1.01 1.01 0.81 5 6.50378125 5 6.50378125 7.33468864346217 7.33468864346217 Yes 0.886715383044541 -0.830907393462169 C45H59NO16 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C7CC7)C(=C1C)C3(C)C)OC(=O)C OWUVEVMYWVGQPR-QXFWWSEHSA-N 3'-Dephenyl-3'-(2-methylpropyl)-10-(cyclopropylcarbonyl)-14beta-hydroxydocetaxel 1,14-carbonate 153482 Y 1.01 1.01 0.81 5 5.5790625 5 5.5790625 7.32997900444214 7.32997900444214 Yes 0.761129397044515 -1.75091650444214 C43H57NO16 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C1C)C3(C)C)OC(=O)C JWXSYTVXPZXHRP-BMFZKNGCSA-N 3'-Dephenyl-3'-(2-methylpropyl)-10-acetyl-14beta-hydroxydocetaxel 1,14-carbonate 153562 Y 1.01 1.01 0.81 5 5.7838 5 5.7838 6.40154193835916 6.40154193835916 Yes 0.90350107141257 -0.61774193835916 C46H59NO15 CCCCCC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C7CC7)C(=C1C)C3(C)C)OC(=O)C HXXNRDJIHZBUSS-DRKLXBPQSA-N 3'-Dephenyl-3'-(2-methyl-propenyl)-3'-N-debenzoyl-3'-N-hexanoyl-10-deacetyl-10-cyclopropyl-14beta-hydroxypaclitaxel 1,14-carbonate 153175 Y 1.01 1.01 0.81 5 7.47330803571428 5 7.47330803571428 6.70571220226897 6.70571220226897 Yes 1.11446894979859 0.76759583344531 C42H57NO15 CC(=O)O[C@@]12COC1C[C@H](O)[C@]3(C)C2[C@H](Oc4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C)C(=C([C@@H](O)C3=O)C6(C)C)C RKCWBMYWQPODJN-HZBXJAKYSA-N 3'-Dephenyl-3'-(2,2-dimethylpropyl)-14beta-hydroxydocetaxel 1,14-carbonate 153176 Y 1.01 1.01 0.81 5 8.50832589285715 5 8.50832589285715 8.1980499502551 8.1980499502551 Yes 1.03784753014251 0.310275942602049 C41H53NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](Oc4ccccc4)C5[C@@]6(COC6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C1C)C3(C)C)OC(=O)C)C CSUVDMCOJFTFHZ-BVNAVFNJSA-N 3'-Dephenyl-3'-(2-methyl-1-propenyl)-14beta-hydroxydocetaxel 1,14-carbonate 1367927 N, Y 1.01 0.476666666666667 1.01 15 5.35334375 15 5.35334375 5.71881587722071 5.71881587722071 Yes 0.936093041799708 -0.365472127220712 C29H44O9 C[C@]12CC[C@@H](CC1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@]34O)C5=CC(=O)OC5)OC[C@H]6O[C@H](O)[C@H](O)[C@@H](O)[C@@H]6O MNSAQQBARMYNHI-QHYAXDIRSA-N 4-[14-Hydroxy-10,13-dimethyl-3-(3,4,5,6-tetrahydroxy-tetrahydro-pyran-2-ylmethoxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 1368098 N, Y 1.01 0.676666666666667 1.01 15 7.19784375 15 7.19784375 5.19053924178826 5.19053924178826 Yes 1.38672369376408 2.00730450821174 C29H44O9 C[C@]12CC[C@@H](CC1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@@H](CC[C@@]34O)C5=CC(=O)OC5)OC[C@H]6O[C@H](O)[C@H](O)[C@@H](O)[C@@H]6O MNSAQQBARMYNHI-QJWDIZIHSA-N 4-[14-Hydroxy-10,13-dimethyl-3-(3,4,5,6-tetrahydroxy-tetrahydro-pyran-2-ylmethoxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one 1595358 Y 1.01 1.01 1.01 15 6.91006361607143 15 6.91006361607143 4.87068484669827 4.87068484669827 Yes 1.41870472706843 2.03937876937316 C41H64O16 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@@]34O)C5=CC(=O)OC5)OC[C@@H]6O[C@@H](C[C@@H](O)[C@H]6O)OC[C@@H]7O[C@@H](C[C@@H](O)[C@H]7O)OC[C@@H]8O[C@H](O)C[C@@H](O)[C@H]8O WTGVYUBCTJVMHT-KQBBSZTQSA-N 4-(3-{6-[3,4-Dihydroxy-6-(3,4,6-trihydroxy-tetrahydro-pyran-2-ylmethoxy)-tetrahydro-pyran-2-ylmethoxy]-3,4-dihydroxy-tetrahydro-pyran-2-ylmethoxy}-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-5H-furan-2-one 1595393 N, Y 1.01 0.476666666666667 1.01 15 5.57200625 15 5.57200625 4.40067509569965 4.40067509569965 Yes 1.26617078716967 1.17133115430035 C27H44O7 CC(=O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC[C@@H]5O[C@H](O)C[C@@H](O)[C@H]5O UTOFGDDWKMYXJZ-MZQQNSIZSA-N 1-[14-Hydroxy-10,13-dimethyl-3-(3,4,6-trihydroxy-tetrahydro-pyran-2-ylmethoxy)-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-ethanone 1595360 N, Y 1.01 0.81 1.01 15 5.81262611607143 15 5.81262611607143 4.58032200156693 4.58032200156693 Yes 1.26904311838402 1.2323041145045 C39H66O15 CC(O)[C@H]1CC[C@@]2(O)[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC[C@@H]5O[C@@H](C[C@@H](O)[C@H]5O)OC[C@@H]6O[C@@H](C[C@@H](O)[C@H]6O)OC[C@@H]7O[C@H](O)C[C@@H](O)[C@H]7O PWSSKBVUJWPAKP-JDFUMIFGSA-N 6-(6-{4,5-Dihydroxy-6-[14-hydroxy-17-(1-hydroxy-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yloxymethyl]-tetrahydro-pyran-2-yloxymethyl}-4,5-dihydroxy-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2,4,5-triol 154315 N, Y 1.01 0.51 1.01 2 6.46617578125 2 7.03853125 4.24570509357585 4.24570509357585 Yes 1.65780031699563 2.79282615642415 C22H20O7 COc1cc(cc(OC)c1OC)[C@H]2C3=C(COC3=O)Cc4cc5OCOc5cc24 OPGVEBTYBAOEHZ-LJQANCHMSA-N (R)-5-(3,4,5-Trimethoxy-phenyl)-5,9-dihydro-8H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 152739 N, Y 0.71 0.21 0.51 10 7.19997500000003 10 7.57303125000002 3.65511751390511 3.65511751390511 Yes 2.07189815955029 3.91791373609491 C22H21NO8 COc1cc(cc(OC)c1OC)[C@H]2[C@H]([C@@H]3CON=C3c4cc5OCOc5cc24)C(=O)O CFCCTSIKLGARMK-BKTGTZMESA-N (3aS,4R,5R)-5-(3,4,5-Trimethoxy-phenyl)-3,3a,4,5-tetrahydro-2,7,9-trioxa-1-aza-dicyclopenta[a,g]naphthalene-4-carboxylic acid 154829 Y 1.01 1.01 1.01 2 7.87070089285715 2 7.87070089285715 7.97147864449438 7.97147864449438 Yes 0.98735770913633 -0.10077775163723 C43H51NO13 CC(=O)O[C@@]12COC1C[C@@H]3C[C@]34C2[C@H](OC(=O)c5ccccc5)[C@]6(O)CC(=C(C)C([C@@H](O)C4=O)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7 IRGRIRYYYXQKPZ-SQYLPGDHSA-N 1,13-dihydroxy-15,18,18-trimethyl-4-methylcarbonyloxy-12-oxo-2-phenylcarbonyloxy-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-15-en-16-yl 2-hydroxy-3-tertiary-butoxycarboxamido-3-phenylpropanoate 155023 Y 1.01 1.01 1.01 2 7.32496875 2 7.32496874999999 6.11113136023914 6.11113136023914 Yes 1.19862727835609 1.21383738976085 C45H53NO14 CC(=O)O[C@@H]1C2C(=C(C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@](C)(C=CC5OC[C@@]45OC(=O)C)C1=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C WIWUWLPODBTWTO-RDLCXZIDSA-N 1-hydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-15-yl 2-hydroxy-3-tertiarybutyl-oxy-carboxamido-3-phenylpropanoate 154993 Y 1.01 1.01 1.01 2 7.10624999999999 2 7.10624999999999 7.77872110356379 7.77872110356379 Yes 0.913549914618264 -0.6724711035638 C45H54N2O13 CC(=O)O[C@@H]1C2C(=C(C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@](C)(C=CC5OC[C@@]45OC(=O)C)C1=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c6ccccc6)C UGMGZVWMZLMAAP-RDLCXZIDSA-N 1-hydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-8,14-dien-15-yl 2-hydroxy-3-tertiary butyl-uridamido-3-phenylpropanoate 154994 Y 1.01 1.01 1.01 2 6.78581249999999 2 6.78581249999999 6.90967530172736 6.90967530172736 Yes 0.982074005460661 -0.123862801727371 C45H54N2O13 CC(=O)O[C@@H]1C2C(=C(C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@]5(COC5C[C@@H]6C[C@]46C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)c7ccccc7)C GQKJDXVXZUAKAE-ZIROHQKXSA-N 1-hydroxy-15,18,18-trimethyl-4,13-di(methylcarbonyloxy)-12-oxo-2-phenylcarbonyloxy-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-15-en-16-yl 2-hydroxy-3-tertiarybutyl-uridamido-3-phenylpropanoate 154985 N, Y 1.01 0.51 0.51 2 6.99323430059524 2 6.99323430059524 4.18330068846017 4.18330068846017 Yes 1.67170251946899 2.80993361213507 C52H68N18O8 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)NCCCCCCCCCCCCNC(=O)CCC(NC(=O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(=O)O)C(=O)O LUMMWHAIZGSLEH-UHFFFAOYSA-N 4-[12-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyrylamino)-dodecylcarbamoyl]-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyric acid 156034 N, Y 1.01 0.51 0.51 2 6.32881250000001 2 6.32881250000001 4.6783475057886 4.6783475057886 Yes 1.35278802871511 1.65046499421141 C45H58N2O14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]3(C)[C@@H]4OC(C)(C)O[C@@H]4C5=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c6ccccc6)[C@H]23)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccncc7 NYMOLUOUQXLCDM-JWCATWPVSA-N 9-beta-Dihydrobaccatin-9,10-acetal derivative 155989 N, Y 0.263968253968254 0.0417460317460318 0.152857142857143 63 3.27126001984127 63 5.086425 3.27031979598469 4.14355297817506 Yes 1.22755157875168 0.94287202182494 C19H26ClNO3 Cl.CCCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1 JWMZFCYXYBWMLU-UHFFFAOYSA-N (4-Propyl-phenyl)-(3,4,5-trimethoxy-benzyl)-ammonium chloride, SID504971 155951 N, Y 0.256153846153846 0.456153846153846 0.163846153846154 65 3.26404521978022 65 5.086425 3.08498927761371 3.76705495981821 Yes 1.35023912691878 1.31937004018179 C19H26ClNO3 Cl.COc1cc(CNc2ccc(cc2)C(C)C)cc(OC)c1OC QFCQZCWNORKKER-UHFFFAOYSA-N (4-Isopropyl-phenyl)-(3,4,5-trimethoxy-benzyl)-ammonium chloride, SID504972 155880 N, Y 0.323432835820896 0.18910447761194 0.159253731343284 67 5.93408432835821 67 6.81843214285714 4.36049420116818 5.29700445122637 Yes 1.28722416710043 1.52142769163077 C17H21NO3 COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC WNPKGWVHMDSGQK-UHFFFAOYSA-N SID504967, p-Tolyl-(3,4,5-trimethoxy-benzyl)-amine 155845 N, Y 0.31 0.21 1.01 10 2.617285 10 5.086425 4.10244548808629 4.18762597834059 Yes 4.08073644510658 1.21463211526249 0.898799021659411 C19H23NO3 CCCc1ccc(cc1)\N=C\c2cc(OC)c(OC)c(OC)c2 QSIMKGFSGDCQSI-DEDYPNTBSA-N (4-Propyl-phenyl)-(3,4,5-trimethoxy-benzylidene)-amine 155846 N, Y 0.31 0.21 1.01 10 3.288135 10 5.086425 4.40945354804826 5.01458298702503 Yes 4.03498008707425 1.01432661761922 0.0718420129749706 C19H23NO3 COc1cc(\C=N\c2ccc(cc2)C(C)C)cc(OC)c1OC BNJVKTRSEJDNPE-UDWIEESQSA-N (4-Isopropyl-phenyl)-(3,4,5-trimethoxy-benzylidene)-amine 155434 Y N, Y 0.368974358974359 0.817692307692308 0.138205128205128 78 6.02962538156288 78 potent 6.541375 6.58375 4.65752370216402 4.10900469795117 Yes 1.6022736608899 2.47474530204883 C18H23NO3 CCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1 PVGALIKOSLDYBA-UHFFFAOYSA-N (4-Ethyl-phenyl)-(3,4,5-trimethoxy-benzyl)-amine, SID504969 155999 N, Y 0.241884057971015 0.125942028985507 0.0534782608695652 69 5.88386944588222 69 6.81843214285714 4.00143295798954 4.5687457536602 No 1.49240787526744 2.24968638919694 C17H22ClNO3 Cl.COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC YNUQVPKYSQEUIO-UHFFFAOYSA-N SID504968, p-Tolyl-(3,4,5-trimethoxy-benzyl)-ammonium chloride 155571 Y N, Y 0.325789473684211 0.773157894736842 0.128421052631579 76 5.82240465095029 76 potent 7.697 7.1138125 4.68812779951793 4.22893533676772 Yes 1.68217575666155 2.88487716323228 C18H24ClNO3 Cl.CCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1 LTMLFCSQCSPJRX-UHFFFAOYSA-N (4-Ethyl-phenyl)-(3,4,5-trimethoxy-benzyl)-ammonium chloride, SID504970 156368 Y N, Y 0.304117647058824 0.127647058823529 0.0541176470588235 68 3.66393764443277 68 mild 5.944 5.98600033482143 2.46741480424597 2 No 2 2.99300016741072 3.98600033482143 C14H10N2O Oc1cc(nc2ncccc12)c3ccccc3 IPVMHKHKTQYJIL-UHFFFAOYSA-N 2-Phenyl-[1,8]naphthyridin-4-ol, 2-phenyl-1,8-naphthyridin-4-ol, SID508502 155774 Y N, Y 0.304117647058824 0.583529411764706 0.0541176470588235 68 3.69718047531513 68 potent 6.623875 6.48096796875 2.6574208057203 2 No 2 3.240483984375 4.48096796875 C15H12N2O Cc1ccc2c(O)cc(nc2n1)c3ccccc3 USYVLFNTOOQIMZ-UHFFFAOYSA-N 7-Methyl-2-phenyl-[1,8]naphthyridin-4-ol, 7-methyl-2-phenyl-1,8-naphthyridin-4-ol, SID508499 157695 Y 1.01 1.01 1.01 5 6.12532589285714 5 6.12532589285714 8.33711847519078 8.33711847519078 Yes 0.73470539144725 -2.21179258233364 C41H61NO15 CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(=O)OC1CC2(O)C(OC(=O)C=C(C)C)C3C(C)(C(O)CC4OCC34OC(=O)C)C(=O)C(OC(=O)C)C(=C1C)C2(C)C WOVSJGHVUPQNQC-UHFFFAOYSA-N 15-(2-amino-t-butoxy carbonyl-1-hydroxy-4-methylpentylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl 3-methyl-2-butenoate 157696 Y 1.01 1.01 1.01 5 6.12532589285714 5 6.12532589285714 8.34184211131133 8.34184211131133 Yes 0.734289358528058 -2.21651621845419 C41H59NO15 CC(=CC(NC(=O)OC(C)(C)C)C(O)C(=O)OC1CC2(O)C(OC(=O)C=C(C)C)C3C(C)(C(O)CC4OCC34OC(=O)C)C(=O)C(OC(=O)C)C(=C1C)C2(C)C)C FIJISNNFRZGICM-UHFFFAOYSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-2-(2-methyl-1-propenylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-amino-t-butoxy carbonyl-2-hydroxy-5-methyl-4-hexenoate 157699 Y 1.01 1.01 1.01 5 5.99635714285715 5 5.99635714285715 8.40022945734418 8.40022945734418 Yes 0.713832541516427 -2.40387231448703 C43H57NO15 CC(=CC(=O)OC1C2C(C)(C(O)CC3OCC23OC(=O)C)C(=O)C(OC(=O)C)C4=C(C)C(CC1(O)C4(C)C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)c5ccccc5)C DLQLBAMVRBKNAM-UHFFFAOYSA-N 15-(2-amino-t-butoxy carbonyl-1-hydroxy-2-phenylethylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl 3-methyl-2-butenoate 157819 Y 1.01 1.01 1.01 5 6.0974375 5 6.0974375 8.55525167956641 8.55525167956641 Yes 0.712712814114315 -2.45781417956641 C45H61NO15 CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(=O)C)C2C(OC(=O)C4CCCCC4)C5(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C FFFCFIXCAKEPHD-UHFFFAOYSA-N 15-(2-amino-t-butoxy carbonyl-1-hydroxy-2-phenylethylcarbonyloxy)-2-cyclohexylcarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 157821 Y 1.01 1.01 1.01 5 5.99635714285715 5 5.99635714285715 8.21232303878941 8.21232303878941 Yes 0.730165766073065 -2.21596589593226 C42H61NO15 C\C=C\C(NC(=O)OC(C)(C)C)C(O)C(=O)OC1CC2(O)C(OC(=O)C3CCCCC3)C4C(C)(C(O)CC5OCC45OC(=O)C)C(=O)C(OC(=O)C)C(=C1C)C2(C)C VARMQVXHTWHHLL-RVDMUPIBSA-N 15-[2-amino-t-butoxy carbonyl-1-hydroxy-(E)-3-pentenylcarbonyloxy]-2-cyclohexylcarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 158126 Y 1.01 1.01 1.01 5 5.99635714285715 5 5.99635714285715 8.19388368859378 8.19388368859378 Yes 0.731808916351147 -2.19752654573663 C41H63NO15 CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(=O)OC1CC2(O)C(OC(=O)CC(C)C)C3C(C)(C(O)CC4OCC34OC(=O)C)C(=O)C(OC(=O)C)C(=C1C)C2(C)C CYNYXSSCXJIWDI-UHFFFAOYSA-N 1,9-dihydroxy-2-isobutylcarbonyloxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-amino-t-butoxy carbonyl-2-hydroxy-5-methylhexanoate 158055 Y 1.01 1.01 1.01 5 6.06279464285714 5 6.06279464285714 9.11059722222222 9.11059722222222 Yes 0.66546621423116 -3.04780257936508 C43H65NO15 CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(=O)OC1CC2(O)C(OC(=O)C3CCCCC3)C4C(C)(C(O)CC5OCC45OC(=O)C)C(=O)C(OC(=O)C)C(=C1C)C2(C)C QLYFURVGZRWPSB-UHFFFAOYSA-N 15-(2-amino-t-butoxy carbonyl-1-hydroxy-4-methylpentylcarbonyloxy)-2-cyclohexylcarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 158056 Y 1.01 1.01 1.01 5 5.99635714285715 5 5.99635714285715 8.78880106369781 8.78880106369781 Yes 0.682272485108934 -2.79244392084066 C43H63NO15 CC(=CC(NC(=O)OC(C)(C)C)C(O)C(=O)OC1CC2(O)C(OC(=O)C3CCCCC3)C4C(C)(C(O)CC5OCC45OC(=O)C)C(=O)C(OC(=O)C)C(=C1C)C2(C)C)C NQTKKGXCIFPLDD-UHFFFAOYSA-N 15-(2-amino-t-butoxy carbonyl-1-hydroxy-4-methyl-3-pentenylcarbonyloxy)-2-cyclohexylcarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 158057 Y 1.01 1.01 1.01 5 6.51850892857144 5 6.51850892857144 8.20164260998829 8.20164260998829 Yes 0.794780904087791 -1.68313368141685 C41H61NO15 CC(C)CC(=O)OC1C2C(C)(C(O)CC3OCC23OC(=O)C)C(=O)C(OC(=O)C)C4=C(C)C(CC1(O)C4(C)C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)C=C(C)C UJJJGMFYLRNQNB-UHFFFAOYSA-N 1,9-dihydroxy-2-isobutylcarbonyloxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-amino-t-butoxy carbonyl-2-hydroxy-5-methyl-4-hexenoate 158028 N, Y 0.51 0.76 0.51 4 6.80698632812501 4 7.11137500000001 5.07663039897147 5.07663039897147 Yes 1.40080613342283 2.03474460102854 C22H20O7 COc1cc(cc(OC)c1OC)C2C3=C(COC3=O)Cc4cc5OCOc5cc24 OPGVEBTYBAOEHZ-UHFFFAOYSA-N 5-(3,4,5-Trimethoxy-phenyl)-5,9-dihydro-8H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 158594 N, Y 0.51 0.26 0.51 4 7.04068750000001 4 7.04068750000001 5.65205631096542 5.65205631096542 Yes 1.2456860145467 1.38863118903459 C21H18O8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)c4cc5OCOc5cc24 OJDRVIHXHQXFSH-RZAIGCCYSA-N (5aR,8aR,9R)-9-(4-Hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxole-5,8-dione 158673 Y N, Y 0.413846153846154 0.990769230769231 0.240769230769231 104 6.59203221153846 104 potent 6.582 6.64036923076923 5.05346508981147 4.98325166264602 Yes 1.33253740334746 1.65711756812321 C22H22O8 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4c(O)c5OCOc5cc24 HLBPOYVRLSXWJJ-PDSMFRHLSA-N (5R,5aR,8aR)-10-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, SID29216397, SID86164, beta-PELTATIN, beta-peltatin, beta-peltatin A BETA-PELTATIN A 549954 N, Y 0.51 0.385 0.385 8 5.62226339285714 8 5.62226339285714 5.96096335306594 5.96096335306594 Yes 0.943180331743762 -0.338699960208799 C38H43ClN12O7 Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(OCC5(CC(=C)C(=O)O5)c6ccccc6)nn4C)cn3C)cn2C)cc1C(=O)NCCNC(=N)N GXCNEBRLCHSIRS-UHFFFAOYSA-N 2-Methyl-5-(4-methylene-5-oxo-2-phenyl-tetrahydro-furan-2-ylmethoxy)-2H-pyrazole-3-carboxylic acid (5-{5-[5-(2-guanidino-ethylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]-1-methyl-1H-pyrrol-3-ylcarbamoyl}-1-methyl-1H-pyrrol-3-yl)-amide hydrochloride, N-(5-((5-((5-((2-guanidinoethyl)carbamoyl)-1-methyl-1H-pyrrol-3-yl)carbamoyl)-1-methyl-1H-pyrrol-3-yl)carbamoyl)-1-methyl-1H-pyrrol-3-yl)-1-methyl-3-((4-methylene-5-oxo-2-phenyl-tetrahydrofuran-2-yl)methoxy)-1H-pyrazole-5-carboxamide hydrochloride 551632 Y 0.51 1.01 0.385 8 6.78225 8 6.78225 5.92445424523283 5.92445424523283 Yes 1.14478899140075 0.857795754767169 C44H46ClN11O7 Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(OCC5(CC(=C)C(=O)O5)c6ccc(cc6)c7ccccc7)nn4C)cn3C)cn2C)cc1C(=O)NCCC(=N)N AANWAEHXVUQIIV-UHFFFAOYSA-N 5-(2-Biphenyl-4-yl-4-methylene-5-oxo-tetrahydro-furan-2-ylmethoxy)-2-methyl-2H-pyrazole-3-carboxylic acid (5-{5-[5-(2-carbamimidoyl-ethylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]-1-methyl-1H-pyrrol-3-ylcarbamoyl}-1-methyl-1H-pyrrol-3-yl)-amide hydrochloride 546175 N, Y 0.51 0.51 0.385 8 5.26722767857143 8 5.26722767857143 5.44983958941762 5.44983958941762 Yes 0.966492241129302 -0.18261191084619 C38H41Cl2N11O7 Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(OCC5(CC(=C)C(=O)O5)c6ccc(Cl)cc6)nn4C)cn3C)cn2C)cc1C(=O)NCCC(=N)N DCEOEZMWKYSJKM-UHFFFAOYSA-N 2-Methyl-5-(4-methylene-5-oxo-2-(4-chloro-phenyl)-tetrahydro-furan-2-ylmethoxy)-2H-pyrazole-3-carboxylic acid (5-{5-[5-(2-carbamimidoyl-ethylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl]-1-methyl-1H-pyrrol-3-ylcarbamoyl}-1-methyl-1H-pyrrol-3-yl)-amide hydrochloride 161180 N, Y 1.01 0.51 1.01 2 6.119234375 2 6.119234375 3.65733333333333 3.65733333333333 Yes 1.6731410066533 2.46190104166667 C12H15N3O5 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@](O)(CC#C)[C@H]2O APVASZJDXKPNNI-DLYFRVTGSA-N 4-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-4-prop-2-ynyl-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one 160872 Y 1.01 1.01 1.01 2 6.119234375 2 6.119234375 3.58331722655533 3.58331722655533 Yes 1.70770098992393 2.53591714844467 C11H13N3O5 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(O)C#C LMPQMWCSENOFHW-AAQQEJRNSA-N 4-Amino-1-((2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one 161082 Y 1.01 1.01 1.01 2 6.119234375 2 6.119234375 3.10299889105399 3.10299889105399 Yes 1.97203885333052 3.01623548394601 C12H17N3O5 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@](O)([C@H]2O)C3CC3 BIMXFYZBQOLCAM-DLYFRVTGSA-N 4-Amino-1-((2R,3R,4S,5R)-4-cyclopropyl-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidin-2-one 161210 N, Y 1.01 0.438571428571429 0.867142857142857 7 4.20119132653061 7 5.45732142857143 6.30921875 6.0240625 Yes 6.0875 0.905920452945405 -0.56674107142857 C16H16ClNO4 COc1cc(cc(OC)c1OC)C(=O)c2ccc(Cl)cc2N VDFJFCAVBXLKIT-UHFFFAOYSA-N (2-Amino-4-chloro-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone 160682 N, Y 1.01 0.152857142857143 0.867142857142857 7 3.80836639030612 7 5.76780803571429 5.63873513270764 5.6434375 Yes 5.58 1.02203808152643 0.12437053571429 C16H16ClNO4 COc1cc(cc(OC)c1OC)C(=O)c2ccc(Cl)c(N)c2 BYEGBWXHNQZOOD-UHFFFAOYSA-N (3-Amino-4-chloro-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone 161178 N, Y 0.870215053763441 0.913225806451613 0.493870967741936 93 4.60696618183564 93 5.54100235172194 7.52827265815036 7.88258272555453 Yes 7.91764048337562 0.702942492916512 -2.34158037383259 C18H21NO4 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1N QSAMWSFELUCKOA-WAYWQWQTSA-N (Z)-1-(3',4',5'-trimethoxyphenyl)-2-(3''-amino-4''-methoxyphenyl)ethane, (Z)-2-methoxy-5-(3,4,5-trimethoxystyryl)aniline, (Z)-5-(3,4,5-trimethoxystyryl)-2-methoxybenzenamine, 2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenylamine, 2-Methoxy-5-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenylamine, 2-methoxy-5-(3,4,5-trimethoxystyryl)aniline, 3'-amino-deoxycombretastatin A-4, cis-2-methoxy-5-(3,4,5-trimethoxystyryl)aniline 160857 N, Y 1.01 0.856153846153846 0.933076923076923 13 4.40586950549451 13 5.36526071428572 6.20241795327462 6.37744916651753 Yes 6.36625 0.841286315922996 -1.01218845223181 C17H21NO4 COc1ccc(Cc2cc(OC)c(OC)c(OC)c2)cc1N PRBCAMAUFLIEOZ-UHFFFAOYSA-N 2-Methoxy-5-(3,4,5-trimethoxy-benzyl)-phenylamine, 5-[1-(3,4,5-Trimethoxyphenyl)vinyl]-2-methoxyaniline 160801 N, Y 1.01 0.581428571428571 0.867142857142857 7 3.72213893494898 7 5.87219084821429 5.62778435035256 6.2509375 Yes 6.0225 0.939409624270646 -0.378746651785709 C19H23NO5 COc1cc(cc(OC)c1OC)C(=O)c2ccc(OC(C)C)c(N)c2 NUCQLALRMVPXRN-UHFFFAOYSA-N (3-Amino-4-isopropoxy-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone 160826 N, Y 1.01 0.867142857142857 0.867142857142857 7 3.67375322066326 7 5.87219084821429 5.19521283817849 5.4321875 Yes 5.215 1.08099929323395 0.44000334821429 C19H23NO5 CCCOc1ccc(cc1N)C(=O)c2cc(OC)c(OC)c(OC)c2 WSLWHHNXZILJNE-UHFFFAOYSA-N (3-Amino-4-propoxy-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone 160789 N, Y 1.01 0.152857142857143 0.867142857142857 7 4.43971096938776 7 5.86773392857143 6.85309402967214 7.1275625 Yes 7.34 0.823245524479291 -1.25982857142857 C18H21NO5 CCOc1ccc(cc1N)C(=O)c2cc(OC)c(OC)c(OC)c2 ZESHEIFJMOQTGE-UHFFFAOYSA-N (3-Amino-4-ethoxy-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone 160791 N, Y 1.01 0.438571428571429 0.867142857142857 7 3.4293125 7 5.2725625 5.64845908806332 5.7996875 Yes 5.7325 0.909111482299693 -0.527125 C16H16ClNO4 COc1cc(cc(OC)c1OC)C(=O)c2cc(N)cc(Cl)c2 ZAZNJLXWGWWEIU-UHFFFAOYSA-N (3-Amino-5-chloro-phenyl)-(3,4,5-trimethoxy-phenyl)-methanone 162025 Y N, Y 0.350425531914894 0.988723404255319 0.414255319148936 141 7.32186768617021 141 potent 7.40825 6.814515625 2.33152153078002 2 Yes 3.4072578125 4.814515625 C14H15NO8 O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@@H]1O VREZDOWOLGNDPW-ALTGWBOUSA-N (+)-Pancratistatin, (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-Pentahydroxy-1,3,4,4a,5,11b-hexahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, Pancratistatin, SID463016, pancratistatin PANCRATISTATIN 162057 N, Y 0.61 0.81 0.21 15 6.24138958333333 15 6.24138958333333 3.207685698838 3.207685698838 Yes 1.94576095332355 3.03370388449533 C14H15NO7 O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@@H]1O GVGWJJOWWDRYOF-DZDPUUJWSA-N (1R,2S,3S,4S,4aR,11bR)-1,2,3,4-Tetrahydroxy-1,3,4,4a,5,11b-hexahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, 7-deoxypancratistatin 162058 Y N, Y 0.658809523809524 0.968333333333333 0.486190476190476 168 7.32711338311366 168 potent 7.347 7.34177130681818 4.78669082086314 4.87701499783199 Yes 1.50538214667822 2.46475630898619 C14H13NO7 O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O LZAZURSABQIKGB-AEKGRLRDSA-N (2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, 2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, Narciclasine, SID140223, narciclasine NARCICLASINE 162888 Y 1.01 1.01 0.41 5 5.12968571428571 5 5.18735714285714 4.67006112340978 4.67006112340978 Yes 7 1.11076857578037 0.51729601944736 C27H23N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5ccccc5)c6ccccc6nc34)C2=O CUUOCKXUNBNIAW-MHZLTWQESA-N 4-Ethyl-4-hydroxy-11-phenylaminomethyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 7-(N-Phenylaminomethyl)-(20S)-camptothecin 163616 Y 1.01 1.01 0.41 5 5.10955848214286 5 5.16722991071429 5.48478669633517 5.48478669633517 Yes 7.225 0.942102254253011 -0.31755678562088 C27H29N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNC5CCCCC5)c6ccccc6nc34)C2=O WVNMYULQFSSUNK-MHZLTWQESA-N 11-Cyclohexylaminomethyl-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 7-((N-Cyclohexylamino)methyl)-(20S)-camptothecin 425176 N, Y 0.724285714285714 0.295714285714286 0.51 14 6.22944642857143 14 6.22944642857143 5.66805769729988 5.66805769729988 Yes 5.5961138415725 1.09904428664143 0.56138873127155 C47H72N8O9 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC1=O)C(C)C KNXXTOUAFIKUBF-LABREUDNSA-N Axinastatin 5, axinastatin 5 AXINASTATIN 5 165478 Y 1.01 1.01 0.51 2 6.6781875 2 6.67818750000001 5.96150176041651 5.96150176041651 Yes 1.12021899319768 0.716685739583499 C47H50ClNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccc(Cl)cc6)c7ccccc7)C(=C1C5(C)C)C CFCVIJYLRRCBFF-WIVCUQNLSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-(4-chlorophenylcarboxamido)-2-hydroxy-3-phenylpropanoate 165993 Y 1.01 1.01 1.01 1 7.071 1 7.071 2.82580531423871 2.82580531423871 Yes 2.50229552771047 4.24519468576129 C45H49NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C TYLVGQKNNUHXIP-WXPIAUJCSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate 168967 N, Y 0.385 0.385 0.385 8 6.69563008495802 8 6.61488121345029 5.17790834813435 5.17790834813435 Yes 1.27751994989129 1.43697286531594 C24H27N3O4Si CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(N)cc5c4[Si](C)(C)C)C2=O IKYNHXULLZTJJN-UHFFFAOYSA-N 10-amino-5-ethyl-5-hydroxy-12-trimethylsilyl-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione 168459 N, Y 0.385 0.51 0.385 8 5.19952324601472 8 6.44862883182419 5.20983672918734 5.20983672918734 Yes 1.23777944819205 1.23879210263685 C27H32N2O4Si CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4[Si](C)(C)C(C)(C)C)C2=O XYEGMSMFCSXDNQ-UHFFFAOYSA-N 12-[tert-butyl(dimethyl)silyl]-5-ethyl-5-hydroxy-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione, 12-[tert-butyl(dimethyl)silyl]-5-ethyl-5-hydroxy-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione (DB-81) 168460 N, Y 0.385 0.135 0.385 8 4.85619722058918 8 6.12101104706874 5.08544631359629 5.08544631359629 Yes 1.20363300871033 1.03556473347245 C27H32N2O5Si CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(O)cc5c4[Si](C)(C)C(C)(C)C)C2=O KFVGJELRLIFFTK-UHFFFAOYSA-N 12-[tert-butyl(dimethyl)silyl]-5-ethyl-5,10-dihydroxy-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione, 12-[tert-butyl(dimethyl)silyl]-5-ethyl-5,10-dihydroxy-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione (DB-91) 168487 N, Y 0.385 0.26 0.385 8 4.8097520130959 8 6.38173528541999 5.24878664674355 5.24878664674355 Yes 1.21584962676647 1.13294863867644 C27H33N3O4Si CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(N)cc5c4[Si](C)(C)C(C)(C)C)C2=O TXNJRXPKGNACMR-UHFFFAOYSA-N 10-amino-12-[tert-butyl(dimethyl)silyl]-5-ethyl-5-hydroxy-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione, 10-amino-12-[tert-butyl(dimethyl)silyl]-5-ethyl-5-hydroxy-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione (DB-90) 168367 Y 1.01 1.01 0.0626315789473684 19 6.09229606829575 19 6.09962789351853 7.11134080369069 6.75133450833967 No 0.903469956344762 -0.651706614821141 C19H19NO4 COc1ccc(\C=C(\C#N)/c2cc(OC)c(OC)c(OC)c2)cc1 IHKBGXGPWWAEPU-DHDCSXOGSA-N (E)-3-(4-Methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile, (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile 168932 Y 1.01 1.01 0.0626315789473684 19 6.3960780075188 19 6.5615625 7.15197863915251 7.7564926894221 No 0.845944521929134 -1.1949301894221 C19H19NO5 COc1ccc(\C=C(\C#N)/c2cc(OC)c(OC)c(OC)c2)cc1O GBUWWCAJZNCFFA-AUWJEWJLSA-N (E)-3-(3-Hydroxy-4-methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile, (E)-3-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile, (E)-3-(4'-Methoxy-3'-hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile, 3-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile 168417 N, Y 1.01 0.76 0.26 4 5.86379268973214 4 5.87219084821429 5.9062292568224 6.81432080422855 Yes 0.86174264712785 -0.942129956014259 C19H20N2O3 COc1cc(cc(OC)c1OC)\C(=C/c2ccc(C)c(N)c2)\C#N JRMRAZVHMPIBQF-CHHVJCJISA-N (E)-3-(3-Amino-4-methyl-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile 168418 Y 1.01 1.01 0.26 4 6.05403132440477 4 6.08526736111111 6.69491662387608 6.64837491441883 Yes 0.915301474336764 -0.56310755330772 C19H19NO4 COc1ccc(\C=C(/C#N)\c2cc(OC)c(OC)c(OC)c2)cc1 IHKBGXGPWWAEPU-OQLLNIDSSA-N (Z)-3-(4-Methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile 168881 N, Y 1.01 0.76 0.26 4 5.57993331473214 4 5.87219084821429 5.52096073501327 5.63075598934282 Yes 1.04287787631509 0.241434858871471 C19H20N2O3 COc1cc(cc(OC)c1OC)\C(=C\c2ccc(C)c(N)c2)\C#N JRMRAZVHMPIBQF-VIZOYTHASA-N (Z)-3-(3-Amino-4-methyl-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile 168912 Y 1.01 1.01 0.26 4 5.14829834449405 4 5.79562834821429 4.92606123334085 5.4825668823231 Yes 1.05710125797107 0.31306146589119 C19H20N2O4 COc1ccc(\C=C(/C#N)\c2cc(OC)c(OC)c(OC)c2)cc1N NBGTZBKNZLIMFN-VGOFMYFVSA-N (Z)-3-(3-Amino-4-methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile 168944 N, Y 1.01 0.76 0.26 4 5.36375 4 6.485 6.47630753849604 6.24477527033164 Yes 1.03846811442673 0.24022472966836 C19H18N2O6 COc1cc(cc(OC)c1OC)\C(=C\c2ccc(OC)c(c2)[N+](=O)[O-])\C#N YXZXPVVACNDDOT-VGOFMYFVSA-N (Z)-3-(4-Methoxy-3-nitro-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile 168854 N, Y 1.01 0.76 0.26 4 5.92008510044643 4 6.72759709821429 5.77232216742073 6.21880743909423 Yes 1.08181466689603 0.50878965912006 C18H20N2O4 COc1ccc(CC(C#N)c2cc(OC)c(OC)c(OC)c2)cn1 WRVRBACKDYMCBR-UHFFFAOYSA-N 3-(6-Methoxy-pyridin-3-yl)-2-(3,4,5-trimethoxy-phenyl)-propionitrile 167753 Y 1.01 1.01 0.26 4 5.47646344866071 4 6.63528459821429 6.01839412160178 7.52010416666667 Yes 0.882339453172152 -0.88481956845238 C19H22N2O4 COc1ccc(CC(C#N)c2cc(OC)c(OC)c(OC)c2)cc1N QAVHCLCZUWMISC-UHFFFAOYSA-N 3-(3-Amino-4-methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-propionitrile 167567 N, Y 1.01 0.957368421052631 0.0626315789473684 19 5.50993609022556 19 5.56704017857143 5.64206263043099 5.58769767042948 No 0.996303040522867 -0.0206574918580502 C17H18ClNO3 COc1cc(\C=C/c2ccc(Cl)c(N)c2)cc(OC)c1OC CSDJYYGMLGYZMU-PLNGDYQASA-N (Z)-2-chloro-5-(3,4,5-trimethoxystyryl)aniline, 2-Chloro-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenylamine 167568 N, Y 1.01 0.957368421052631 0.0626315789473684 19 6.81087523496241 19 7.00819642857143 6.37178678345901 5.96521846932339 No 1.17484321230004 1.04297795924804 C18H21NO3 COc1cc(\C=C/c2ccc(C)c(N)c2)cc(OC)c1OC OLJMYPWQKWSRDO-FPLPWBNLSA-N (Z)-2-methyl-5-(3,4,5-trimethoxystyryl)aniline, 2-Methyl-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenylamine 167669 N, Y 1.01 0.483684210526316 0.0626315789473684 19 5.62040317199248 19 5.79562834821429 6.10822459331329 6.02875380777111 No 0.961331069904311 -0.23312545955682 C19H20N2O4 COc1ccc(cc1N)\C(=C/c2cc(OC)c(OC)c(OC)c2)\C#N NXBDAMMMZNUWMG-AUWJEWJLSA-N (E)-2-(3-Amino-4-methoxy-phenyl)-3-(3,4,5-trimethoxy-phenyl)-acrylonitrile, (E)-2-(3-amino-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile 167709 N, Y 1.01 0.76 0.26 4 4.745244140625 4 5.28465625 5.26042722607867 5.2035628482205 Yes 1.01558420723356 0.0810934017795004 C21H22N2O5 COc1ccc(\C=C(\C#N)/c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C JCOZFZHDBFUALS-PXNMLYILSA-N N-{5-[(E)-2-Cyano-2-(3,4,5-trimethoxy-phenyl)-vinyl]-2-methoxy-phenyl}-acetamide 167711 Y 1.01 1.01 0.26 4 6.18419977678571 4 6.71909821428572 5.98821206138173 7.23890136855093 Yes 0.928193087900953 -0.51980315426521 C18H17ClN2O3 COc1cc(cc(OC)c1OC)\C(=C/c2ccc(Cl)c(N)c2)\C#N IRQPAIWSZFBTMI-MLPAPPSSSA-N (E)-3-(3-Amino-4-chloro-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile 167832 N, Y 1.01 0.76 0.26 4 5.30780357142857 4 5.65238392857143 5.2630547758556 5.29995194668961 Yes 1.06649720326275 0.352431981881819 C16H14N2O COc1ccc(\C=C(\C#N)/c2ccccc2)cc1N UYVUHNLOAZHOPQ-ZROIWOOFSA-N (E)-3-(3-Amino-4-methoxy-phenyl)-2-phenyl-acrylonitrile 167833 N, Y 1.01 0.26 0.26 4 4.51978125 4 5.18770486111111 5.18887179192349 5.6101849591736 Yes 0.924694087425466 -0.422480098062491 C18H18N2O4 COc1ccc(\C=C(\C#N)/c2cc(OC)c(OC)c(OC)c2)cn1 UVJLOBJPGVIPFV-AUWJEWJLSA-N (E)-3-(6-Methoxy-pyridin-3-yl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile 167867 Y 1.01 1.01 0.0626315789473684 19 5.22581203007519 19 5.19953571428572 4.78938643478129 6.39814786956259 No 0.812662636170237 -1.19861215527687 C19H20O5 COc1ccc(\C=C(\C=O)/c2cc(OC)c(OC)c(OC)c2)cc1 UNBUCIYWKBSAMV-DHDCSXOGSA-N (E)-3-(4-Methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-propenal, (E)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylaldehyde 167868 Y 1.01 1.01 0.26 4 6.05651362179487 4 6.638125 5.16548658795914 5.71643173856934 Yes 1.16123576797251 0.92169326143066 C19H22O5 COc1ccc(\C=C(\CO)/c2cc(OC)c(OC)c(OC)c2)cc1 LQOLFNXNDJUKFX-DHDCSXOGSA-N (E)-3-(4-Methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-prop-2-en-1-ol 167966 Y 1.01 1.01 0.26 4 6.84821383928571 4 7.01857142857143 6.07226369131783 7.09548245888951 Yes 0.98916056367362 -0.0769110303180804 C18H18N2O3 COc1ccc(\C=C(\C#N)/c2ccc(OC)c(OC)c2)cc1N SVSBDCGJVYLKHL-ZSOIEALJSA-N (E)-3-(3-Amino-4-methoxy-phenyl)-2-(3,4-dimethoxy-phenyl)-acrylonitrile 167968 N, Y 1.01 0.26 0.26 4 6.37084263392857 4 6.94200892857143 4.59547494645365 5.18048978268732 Yes 1.34002946049058 1.76151914588411 C17H16N2O2 COc1ccc(cc1)\C(=C/c2ccc(OC)c(N)c2)\C#N BSLJQCZQUKBZDO-ZROIWOOFSA-N (E)-3-(3-Amino-4-methoxy-phenyl)-2-(4-methoxy-phenyl)-acrylonitrile 546478 N, Y 0.898888888888889 0.565555555555556 0.047037037037037 27 4.90365476190476 27 5.34378665413534 6.92872605721311 7.77424593484453 No 0.687370414947158 -2.43045928070919 C18H22ClNO4 Cl.COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1N SCJGXQSJGQUCFA-YSMBQZINSA-N (Z)-2-methoxy-5-(3,4,5-trimethoxystyryl)aniline hydrochloride, 2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-phenylamine hydrochloride 167936 N, Y 1.01 0.483684210526316 0.0626315789473684 19 5.65934834743108 19 5.79562834821429 5.72525448890563 5.67431316102559 No 1.02137971305884 0.1213151871887 C19H20N2O4 COc1ccc(\C=C(\C#N)/c2cc(OC)c(OC)c(OC)c2)cc1N NBGTZBKNZLIMFN-AUWJEWJLSA-N (E)-3-(3-Amino-4-methoxy-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile, (E)-3-(3-amino-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile 167984 N, Y 1.01 0.76 0.26 4 5.60610677083334 4 6.485 6.70611364460953 6.89239422097105 Yes 0.940892205537011 -0.407394220971049 C19H18N2O6 COc1cc(cc(OC)c1OC)\C(=C/c2ccc(OC)c(c2)[N+](=O)[O-])\C#N YXZXPVVACNDDOT-AUWJEWJLSA-N (E)-3-(4-Methoxy-3-nitro-phenyl)-2-(3,4,5-trimethoxy-phenyl)-acrylonitrile 168997 Y 1.01 1.01 1.01 5 6.25413482142857 5 6.31565625 4.38645105999423 4.38645105999423 Yes 6.67666666666667 1.43981003403884 1.92920519000577 C26H39NO5S C[C@H]1CCC\C=C/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 BEFZAMRWPCMWFJ-QJKGZULSSA-N (Z)-(4S,7R,8S,9S,16S)-4,8-Dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-oxacyclohexadec-13-ene-2,6-dione, Epothilone C, epothilone C EPOTHILONE C 169667 Y N, Y 0.315084745762712 0.89135593220339 0.0608474576271187 59 4.89826667099043 59 mild 6.05075 6.29102329931973 2.7215410131889 2 No 2 3.14551164965987 4.29102329931973 C16H14N2O Cc1cccc(c1)c2cc(O)c3c(C)ccnc3n2 ZLZNSSZWWMBAMD-UHFFFAOYSA-N 5-Methyl-2-m-tolyl-1H-[1,8]naphthyridin-4-one, SID516285 169767 Y N, Y 0.333076923076923 0.763846153846154 0.102307692307692 65 3.82835284504186 65 mild 5.841375 5.97215234906463 2.55782696933276 2 Yes 2 2.98607617453231 3.97215234906463 C15H11ClN2O Cc1ccnc2nc(cc(O)c12)c3cccc(Cl)c3 ZBQNAMZDRCCHEF-UHFFFAOYSA-N 2-(3-Chloro-phenyl)-5-methyl-1H-[1,8]naphthyridin-4-one, SID517863 169164 Y 1.01 1.01 1.01 1 8.17115476190477 1 8.17115476190477 5.73135873436292 5.73135873436292 Yes 1.42569243012374 2.43979602754185 C40H46O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](O)c6ccccc6)C(=C1C5(C)C)C UNCQAFYASAWAFL-KWIOUIIFSA-N Paclitaxel analogue 169334 Y 1.01 1.01 1.01 1 8.61828571428574 1 8.61828571428574 7.24088963057868 7.24088963057868 Yes 1.19022470359032 1.37739608370706 C43H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](OC(=O)NC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C USVPYIGNNBFLAL-NQFGXKKFSA-N Paclitaxel analogue 171842 Y 1.01 1.01 1.01 3 4.98852529761905 3 4.98852529761905 5.96398085703666 5.96398085703666 Yes 0.836442204829228 -0.975455559417609 C19H22N6O3 [O-][N+](=O)c1cccc(OCCCCCC\N=C(/NC#N)\Nc2ccncc2)c1 QLTAXAUXLSOPHF-UHFFFAOYSA-N (E)-(6-(3-nitrophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine 171805 N, Y 1.01 0.676666666666667 1.01 3 4.98852529761905 3 4.98852529761905 6.29791768134061 6.29791768134061 Yes 0.792091219673923 -1.30939238372156 C19H22N6O3 [O-][N+](=O)c1ccccc1OCCCCCC\N=C(/NC#N)\Nc2ccncc2 BFUODBVHKFEZLP-UHFFFAOYSA-N (E)-(6-(2-nitrophenoxy)hexyl)-2-cyano-3-(pyridin-4-yl)guanidine 173447 Y 1.01 1.01 0.724285714285714 14 6.62699107142857 14 6.62699107142857 4.65924933325934 4.65924933325934 Yes 1.42233020759864 1.96774173816923 C43H53N9O4 CN(C)CCNc1ccc(C(=O)NCCCN(C)CCCNC(=O)c2cc(NCCN(C)C)c3c(O)c4ccccc4nc3c2)c5nc6ccccc6c(O)c15 YIAKCAQFRPYEOW-UHFFFAOYSA-N 3N-{3-[3-[1-(2-dimethylaminoethylamino)-9-oxo-9,10-dihydro-4-acridinylcarboxamido]propyl(methyl)amino]propyl}-1-(2-dimethylaminoethylamino)-9-oxo-9,10-dihydro-3-acridinecarboxamide 127825 N, Y 1.01 0.51 1.01 2 5.43732142857143 2 5.43732142857143 3.59374298802136 3.59374298802136 Yes 1.5129967409175 1.84357844055007 C43H53N9O6 CN(C)CCNC(=O)c1ccc(NCCCN(C)CCCNc2ccc(C(=O)NCCN(C)C)c3nc4ccc(O)cc4c(O)c23)c5c(O)c6cc(O)ccc6nc15 PTMRWOMXJIZEQQ-UHFFFAOYSA-N 4N-(2-dimethylaminoethyl)-1-{3-[3-[4-(2-dimethylaminoethylcarbamoyl)-7-hydroxy-9-oxo-9,10-dihydro-1-acridinylamino]propyl(methyl)amino]propylamino}-7-hydroxy-9-oxo-9,10-dihydro-4-acridinecarboxamide 172930 Y 1.01 1.01 1.01 2 6.1141875 2 6.1141875 4.71137670099485 4.71137670099485 Yes 1.29774965748524 1.40281079900515 C45H57N9O6 COc1ccc2nc3c(ccc(NCCCN(C)CCCNc4ccc(C(=O)NCCN(C)C)c5nc6ccc(OC)cc6c(O)c45)c3c(O)c2c1)C(=O)NCCN(C)C WVMPDWSXRLEHOW-UHFFFAOYSA-N 4N-(2-dimethylaminoethyl)-1-{3-[3-[4-(2-dimethylaminoethylcarbamoyl)-7-methoxy-9-oxo-9,10-dihydro-1-acridinylamino]propyl(methyl)amino]propylamino}-7-methoxy-9-oxo-9,10-dihydro-4-acridinecarboxamide 173051 Y N, Y 0.955205479452055 0.64013698630137 0.174383561643836 73 6.36358904109589 73 potent 6.38975 6.36358904109589 7.07477437680348 7.07477437680348 Yes 0.899475898759486 -0.711185335707589 C43H51N11O8 CN(C)CCNC(=O)c1ccc(NCCCN(C)CCCNc2ccc(C(=O)NCCN(C)C)c3nc4ccc(cc4c(O)c23)[N+](=O)[O-])c5c(O)c6cc(ccc6nc15)[N+](=O)[O-] LNERTESFKPZEMY-UHFFFAOYSA-N 4N-(2-dimethylaminoethyl)-1-{3-[3-[4-(2-dimethylaminoethylcarbamoyl)-7-nitro-9-oxo-9,10-dihydro-1-acridinylamino]propyl(methyl)amino]propylamino}-7-nitro-9-oxo-9,10-dihydro-4-acridinecarboxamide, SID530875 173052 Y Y 0.953661971830986 1.01 0.164929577464789 71 7.22471956740443 71 potent 6.70075 7.22471956740443 4.1628719213721 4.1628719213721 Yes 1.73551329559597 3.06184764603233 C43H53N9O4 CN(C)CCNC(=O)c1ccc(NCCCN(C)CCCNc2ccc(C(=O)NCCN(C)C)c3nc4ccccc4c(O)c23)c5c(O)c6ccccc6nc15 QXCHSGGVBVDZLT-UHFFFAOYSA-N 4N-(2-dimethylaminoethyl)-1-{3-[3-[4-(2-dimethylaminoethylcarbamoyl)-9-oxo-9,10-dihydro-1-acridinylamino]propyl(methyl)amino]propylamino}-9-oxo-9,10-dihydro-4-acridinecarboxamide, SID530874 172859 N, Y 1.01 0.51 0.843333333333333 12 6.1141875 12 6.1141875 5.25066639734016 5.25066639734016 Yes 1.16445933474221 0.86352110265984 C45H57N9O6 COc1ccc2nc3cc(cc(NCCN(C)C)c3c(O)c2c1)C(=O)NCCCN(C)CCCNC(=O)c4ccc(NCCN(C)C)c5c(O)c6cc(OC)ccc6nc45 DTDHUQXVCFGMSZ-UHFFFAOYSA-N 3N-{3-[3-[1-(2-dimethylaminoethylamino)-7-methoxy-9-oxo-9,10-dihydro-4-acridinylcarboxamido]propyl(methyl)amino]propyl}-1-(2-dimethylaminoethylamino)-7-methoxy-9-oxo-9,10-dihydro-3-acridinecarboxamide 176767 N, Y 0.81 0.21 0.543333333333333 15 3.95919613095238 15 5.22342232142857 5.73749798229947 5.58469994189094 Yes 0.935309394556292 -0.361277620462365 C17H19N5O4 COc1ccc(cc1N)c2nnnn2c3cc(OC)c(OC)c(OC)c3 LGUJVVZQAAFALH-UHFFFAOYSA-N 1-(3,4,5-trimethoxyphenyl)-5-(4-methoxy,3-aminophenyl)-1H-tetrazole, 2-Methoxy-5-[1-(3,4,5-trimethoxy-phenyl)-1H-tetrazol-5-yl]-phenylamine, 2-methoxy-5-(1-(3,4,5-trimethoxyphenyl)-1H-tetrazol-5-yl)aniline 176186 Y 1.01 1.01 1.01 1 7.23256199596774 1 7.23256199596774 5.34790413026096 5.34790413026096 Yes 1.35241055557494 1.88465786570678 C56H62N6O13 COC(=O)[C@@H]1Cc2ccc(Oc3cc(C[C@H](N(C)C(=O)OCc4ccccc4)C(=O)NC(C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc5ccc(OC)cc5)C(=O)N[C@@H](C)C(=O)N1C)ccc3OC(=O)c6ccccc6)cc2 FDOLBEVURXGPON-AHXADTIJSA-N (9S,15S,18S,21S,24S)-4-benzoyloxy-18-(4-methoxy-benzyl)-12,15,17,21,23-pentamethyl-9-methylamino-carbonyl-benzyloxy-10,13,16,19,22-pentaoxo-2-oxa-11,14,17,20,23-pentaaza-tricyclo[24.2.2.1*3,7*]hentriaconta-1(29),3,5,7(31),26(30),27-hexaene-24-carboxylic acid 1544862 Y 1.01 1.01 1.01 1 8.08610416666667 1 8.08610416666667 5.42536415271451 5.42536415271451 Yes 1.49042606893417 2.66074001395216 C40H48N6O9 COc1ccc(C[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]3Cc4ccc(OC)c(Oc5ccc(C[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3)cc5)c4)cc1 PMLPPYISXRVGTN-HSXPUBFXSA-N 24-methoxy-10-(4-methoxybenzyl)-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(33),31-hexaene-2,5,8,11,14,30-hexaone 177040 N, Y 0.76 0.385 0.51 8 6.10230803571428 8 6.10230803571428 4.21693471378912 4.21693471378912 Yes 1.44709568676985 1.88537332192516 C22H23NO7 COc1cc2N=C3COC(=C3C(c4cc(OC)c(OC)c(OC)c4)c2cc1OC)O VRIJQPGCEHQVGR-UHFFFAOYSA-N 6,7-Dimethoxy-9-(3,4,5-trimethoxy-phenyl)-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one, 6,7-Dimethoxy-9-(3,4,5-trimethoxyphenyl)-4,9-dihydrofuro[3,4-b]quinolin-1(3H)-one, 6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)furo[3,4-b]quinolin-1(3H,4H,9H)-one 176962 Y 0.81 1.01 0.71 10 6.070440625 10 6.61444642857143 6.90387275586471 6.90387275586471 Yes 0.958077685159041 -0.28942632729328 C22H21NO7 COc1cc(cc(OC)c1OC)C2C3=C(O)OCC3=Nc4cc5OCCOc5cc24 JXRDAHBTYSIPAL-UHFFFAOYSA-N 10-(3,4,5-Trimethoxyphenyl)-2,3,7,10-tetrahydro[1,4]dioxino[2,3-g]furo[3,4-b]quinolin-9(6H)-one, 11-(3,4,5-Trimethoxy-phenyl)-4,7,8,11-tetrahydro-3H-2,6,9-trioxa-4-aza-cyclopenta[b]anthracen-1-one 176690 N, Y 0.81952380952381 0.914761904761905 0.533809523809524 21 6.70658418367347 21 6.58097767857143 6.13494796484313 6.13494796484313 Yes 1.07270309647031 0.446029713728301 C21H19NO7 COc1cc(cc(OC)c1OC)C2C3=C(O)OCC3=Nc4cc5OCOc5cc24 HMJFMNFVTSAUBJ-UHFFFAOYSA-N 9-(3,4,5-Trimethoxy-phenyl)-6,9-dihydro-5H-1,3,7-trioxa-5-aza-dicyclopenta[b,g]naphthalen-8-one, 9-(3,4,5-Trimethoxyphenyl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one, 9-(3,4,5-trimethoxy-phenyl)-6,9-dihydro-5H-1,3,7-trioxa-5-aza-dicyclopenta[b,g]naphthalen-8-one 177345 Y 0.51 1.01 0.26 4 5.2698671875 4 5.2698671875 3.46677406461463 3.46677406461463 Yes 1.52010690321286 1.80309312288537 C18H21N5O2 CCOC(=O)Nc1cc2NC(C)C(=Nc2c(N)n1)Cc3ccccc3 IXSXLVDJUWEYND-UHFFFAOYSA-N (5-Amino-3-benzyl-2-methyl-1,2-dihydro-pyrido[3,4-b]pyrazin-7-yl)-carbamic acid ethyl ester 177606 N, Y 0.295714285714286 0.867142857142857 0.152857142857143 7 5.37208035714286 7 5.37208035714286 3.94457733962129 3.94457733962129 Yes 1.36188998075485 1.42750301752157 C18H21N5O3 CCOC(=O)Nc1cc2NC(C)C(=Nc2c(N)n1)c3ccc(OC)cc3 BLXWXLHNURPYOD-UHFFFAOYSA-N [5-Amino-3-(4-methoxy-phenyl)-2-methyl-1,2-dihydro-pyrido[3,4-b]pyrazin-7-yl]-carbamic acid ethyl ester 179020 Y 0.343333333333333 1.01 0.676666666666667 3 4.92475 3 4.92475 4.81 4.81 Yes 1.02385654885655 0.114750000000001 C31H35N5O6 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(cc15)N6CCCC6N7CCCC7OC(=O)N)[C@@](O)(CC)C(=O)OC4 LTTNCJQRXVHOGU-TVTFQUIASA-N Carbamic acid 1'-((S)-4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl)-[1,2']bipyrrolidinyl-2-yl ester 178716 N, Y 0.565555555555556 0.676666666666667 0.676666666666667 9 6.60853334787122 9 5.52558286630506 5.31755223592575 5.31755223592575 Yes 1.03912150198993 0.20803063037931 C26H30N2O4Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4[Si](C)(C)C(C)(C)C)C2=O CVEMNJNQRWLMMR-SANMLTNESA-N (S)-11-(tert-Butyl-dimethyl-silanyl)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, 11-(tert-Butyl-dimethyl-silanyl)-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 179144 Y 0.26 1.01 0.26 4 7.28903018134121 4 6.52785048356779 5.56856081722599 5.56856081722599 Yes 1.1722688676353 0.9592896663418 C25H26N2O6Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(OC(=O)C)cc5c4[Si](C)(C)C)C2=O JNLCPABBAXSGBU-VWLOTQADSA-N Acetic acid (S)-4-ethyl-4-hydroxy-3,13-dioxo-11-trimethylsilanyl-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester 179067 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 6.7518986856078 3 6.7518986856078 5.3010111370802 5.3010111370802 Yes 1.27370015097285 1.4508875485276 C32H39N5O6Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(cc5c4[Si](C)(C)C)N6CCCC6N7CCCC7OC(=O)N)C2=O CNJXYEMKAFQFEY-FFJARJNZSA-N Carbamic acid 1'-((S)-4-ethyl-4-hydroxy-3,13-dioxo-11-trimethylsilanyl-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl)-[1,2']bipyrrolidinyl-2-yl ester 178761 N, Y 0.21 0.21 0.41 5 6.81846697559201 5 4.97085262030811 6.04941440897686 6.04941440897686 Yes 0.821708066971201 -1.07856178866875 C23H24N2O4Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4[Si](C)(C)C)C2=O VAYFWZSUFTYDBZ-QHCPKHFHSA-N (S)-4-Ethyl-4-hydroxy-11-trimethylsilanyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 178762 N, Y 0.21 0.81 0.41 5 7.44126612089589 5 6.52785048356779 5.90682400331778 5.90682400331778 Yes 1.10513712274163 0.62102648025001 C23H24N2O5Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(O)cc5c4[Si](C)(C)C)C2=O PKUUECOVJZCINV-QHCPKHFHSA-N (S)-4-Ethyl-4,9-dihydroxy-11-trimethylsilanyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 178432 N, Y 0.21 0.41 0.41 5 7.44126612089589 5 6.52785048356779 5.85295646448434 5.85295646448434 Yes 1.11530822468588 0.67489401908345 C23H24FN3O4Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc(F)c(N)cc5c4[Si](C)(C)C)C2=O ORAZBJIHAZAWGM-QHCPKHFHSA-N (S)-9-Amino-4-ethyl-8-fluoro-4-hydroxy-11-trimethylsilanyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 178434 N, Y 0.21 0.61 0.41 5 7.44126612089589 5 6.52785048356779 5.91236643952144 5.91236643952144 Yes 1.10410113282765 0.61548404404635 C23H23FN2O4Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc(F)ccc5c4[Si](C)(C)C)C2=O LVHNXRXXOVJKQE-QHCPKHFHSA-N (S)-4-Ethyl-8-fluoro-4-hydroxy-11-trimethylsilanyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 178467 N, Y 0.21 0.81 0.41 5 7.44126612089589 5 6.52785048356779 5.90128156711412 5.90128156711412 Yes 1.1061750586424 0.62656891645367 C23H23FN2O4Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cccc(F)c5c4[Si](C)(C)C)C2=O KEQQOYYTNHAFFN-QHCPKHFHSA-N (S)-4-Ethyl-10-fluoro-4-hydroxy-11-trimethylsilanyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 178469 N, Y 0.343333333333333 0.343333333333333 0.676666666666667 3 8.05020987911462 3 8.05020987911462 7.2506393540122 7.2506393540122 Yes 1.11027586479804 0.799570525102424 C23H25N3O4Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc(N)ccc5c4[Si](C)(C)C)C2=O DMTSPIIGVQTUPQ-QHCPKHFHSA-N (S)-8-Amino-4-ethyl-4-hydroxy-11-trimethylsilanyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 178449 N, Y 0.343333333333333 0.343333333333333 0.676666666666667 3 8.05020987911462 3 8.05020987911462 7.25987674768496 7.25987674768496 Yes 1.10886316102841 0.79033313142966 C23H25N3O4Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(N)cc5c4[Si](C)(C)C)C2=O ODWBCUMQNJOMBY-QHCPKHFHSA-N (S)-9-Amino-4-ethyl-4-hydroxy-11-trimethylsilanyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 179363 Y N, Y 0.308507462686567 0.905522388059702 0.0398507462686567 67 4.00055373578536 67 mild 6.043 5.62972202380952 2.84975804468114 2 No 2 2.81486101190476 3.62972202380952 C19H16N2O4 COc1ccc(\C=C\2/C(=NN(C(=O)c3ccccc3O)C2=O)C)cc1 LZEFZWQMDTZXAX-LFIBNONCSA-N 2-(2-Hydroxy-benzoyl)-4-[1-(4-methoxy-phenyl)-meth-(E)-ylidene]-5-methyl-2,4-dihydro-pyrazol-3-one, SID505632 179585 Y N, Y 0.314347826086957 0.415797101449275 0.0389855072463768 69 4.2265483652519 69 mild 5.04325 5.08549583333333 2.22599791037765 2 No 2 2.54274791666667 3.08549583333333 C21H20N2O6 COc1cc(\C=C\2/C(=NN(C(=O)c3ccccc3O)C2=O)C)cc(OC)c1OC DTBDBKHBMOFRPV-OQLLNIDSSA-N 2-(2-Hydroxy-benzoyl)-5-methyl-4-[1-(3,4,5-trimethoxy-phenyl)-meth-(E)-ylidene]-2,4-dihydro-pyrazol-3-one, SID505640 178784 Y N, Y 0.313030303030303 0.616060606060606 0.0403030303030303 66 3.62446931254509 66 mild 5.63766666666667 5.4171625 3.19903445652481 2.56708322557948 No 2 2.11024030932116 2.85007927442052 C20H18N2O5 COc1ccc(\C=C\2/C(=NN(C(=O)c3ccccc3O)C2=O)C)cc1OC MVLPVVYJOQLEQH-XNTDXEJSSA-N 4-[1-(3,4-Dimethoxy-phenyl)-meth-(E)-ylidene]-2-(2-hydroxy-benzoyl)-5-methyl-2,4-dihydro-pyrazol-3-one, SID505638 178812 Y N, Y 0.323432835820896 0.786119402985075 0.0398507462686567 67 5.19216087086887 67 mild 5.75385714285714 5.46013869047619 3.55870913503117 3.94493101207606 No 2 1.38408977844273 1.51520767840013 C19H16N2O5 COc1cc(\C=C\2/C(=NN(C(=O)c3ccccc3O)C2=O)C)ccc1O URAHCRSLMJYETI-NTEUORMPSA-N 2-(2-Hydroxy-benzoyl)-4-[1-(4-hydroxy-3-methoxy-phenyl)-meth-(E)-ylidene]-5-methyl-2,4-dihydro-pyrazol-3-one, SID505637 546608 Y 1.01 1.01 0.343333333333333 3 5.58471875 3 5.58471875 6.72133333333333 6.72133333333333 Yes 0.830894477782187 -1.13661458333333 C24H29ClN4O4 Cl.CN(C)CCC(=O)Nc1ccc(NC(=O)CCN(C)C)c2C(=O)c3ccccc3C(=O)c12 JQVXNKKGLIVBOZ-UHFFFAOYSA-N 3-Dimethylamino-N-[4-(3-dimethylamino-propionylamino)-9,10-dioxo-9,10-dihydro-anthracen-1-yl]-propionamide hydrochloride 546601 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.02680654761905 3 5.02680654761904 5.09555221876998 5.09555221876998 Yes 0.986508690677783 -0.0687456711509373 C32H41ClN4O6 Cl.OCC1CCCCN1CCC(=O)Nc2ccc(NC(=O)CCN3CCCCC3CO)c4C(=O)c5ccccc5C(=O)c24 ZTFLKIBXDHQORC-UHFFFAOYSA-N 3-(2-Hydroxymethyl-piperidin-1-yl)-N-{4-[3-(2-hydroxymethyl-piperidin-1-yl)-propionylamino]-9,10-dioxo-9,10-dihydro-anthracen-1-yl}-propionamide hydrochloride 546591 N, Y 0.76 0.76 0.26 4 5.480796875 4 5.58678125 4.97977037913582 5.24078786420601 Yes 1.06601934570889 0.34599338579399 C28H33ClN4O6 Cl.O=C(CCN1CCOCC1)Nc2ccc(NC(=O)CCN3CCOCC3)c4C(=O)c5ccccc5C(=O)c24 LDNMAKXZQGZJOU-UHFFFAOYSA-N 3-Morpholin-4-yl-N-[4-(3-morpholin-4-yl-propionylamino)-9,10-dioxo-9,10-dihydro-anthracen-1-yl]-propionamide hydrochloride 1302970 Y Y 0.248095238095238 1.01 0.0417460317460318 63 6.48001954365079 63 potent 6.502 5.3765 5.02675917353054 4.7214475912526 No 1.13873973947334 0.6550524087474 C25H34O7 CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5 JLZAERUVCODZQO-VWCUIIQSSA-N Acetic acid (3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester, SID26757009, SID398853, Strophanthidin acetate STROPHANTHIDIN ACETATE 417240 N, Y 0.441818181818182 0.964545454545455 0.350909090909091 44 5.73144125405844 44 5.67425910714286 5.69796807829325 5.708803659049 Yes 5.90348085850219 0.993948898233452 -0.0345445519061443 C26H34O6 CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C6=COC(=O)C=C6 SCULJPGYOQQXTK-OLRINKBESA-N Acetic acid (3S,5R,14S,15R,16R,17R)-3-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-4-yl)-hexadecahydro-20-oxa-cyclopropa[14,15]cyclopenta[a]phenanthren-16-yl ester, Acetic acid 3-hydroxy-10,13-dimethyl-17-(6-oxo-6H-pyran-3-yl)-hexadecahydro-20-oxa-cyclopropa[14,15]cyclopenta[a]phenanthren-16-yl ester, Cinobufagin, SID26756912, acetic acid (3S,5R,8R,9S,10S,13R,14S,15R,16R,17R)-3-hydroxy-10,13-dimethyl-17-(6-oxo-6H-pyran-3-yl)-hexadecahydro-20-oxa-cyclopropa[14,15]cyclopenta[a]phenanthren-16-yl ester, cinobufagin CINOBUFAGIN 505366 Y Y 0.325789473684211 1.01 0.0889473684210526 76 8.80973119517544 76 ultrapotent 9.46675 8.680625 6.2399252957614 5.92616124975992 Yes 1.4647973003353 2.75446375024008 C30H46O8 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O VPUNMTHWNSJUOG-BAOINKAISA-N 4-[(2R,5R,10S,13R,14S,17R)-2-((2R,5R)-3,5-Dihydroxy-4-methoxy-6-methyl-tetrahydro-pyran-2-yloxy)-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl]-5H-furan-2-one, NERIIFOLIN, Neriifolin, SID417054, neriifolin NERIIFOLIN 465355 Y Y 0.971538461538462 1.01 0.548461538461539 130 7.12409 130 potent 7.08825 7.08825 5.46102365887707 5.4446620979083 Yes 5.5862550303057 1.30187142425664 1.6435879020917 C49H76O20 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6C[C@@H](O)[C@]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5 JAYAGJDXJIDEKI-PTGWOZRBSA-N LANATOSIDE C, Lanatoside C, SID124893230, SID144204914, SID29217895, SID73378, SID93576708, lanatoside C LANATOSIDE C 182419 Y Y 0.915882352941176 1.01 0.292352941176471 85 5.89728571428571 85 mild 5.89728571428571 5.89728571428571 2.74760492816883 2.53464844259492 Yes 2.32666811506538 3.36263727169079 C41H64O14 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H]([C@@H](O)C[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C LKRDZKPBAOKJBT-CNPIRKNPSA-N GITOXIN, Gitoxin, SID400035, SID92763956, gitoxin GITOXIN 182149 Y 1.01 1.01 1.01 2 6.63140625 2 5.89909375 4.74331939988898 4.74331939988898 Yes 1.24366361458562 1.15577435011102 C21H17N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\O)c5ccccc5nc34)C2=O PTKGYHITMUNXHY-APNGQZRASA-N (S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde oxime, 4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde oxime 182107 Y 1.01 1.01 1.01 1 8.42151674107143 1 8.42151674107143 6.58087629675432 6.58087629675432 Yes 1.27969534167128 1.84064044431711 C28H18F5N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\OCc5c(F)c(F)c(F)c(F)c5F)c6ccccc6nc34)C2=O AUYZSAVJUIMVIR-ASKPNEFYSA-N 4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde O-pentafluorophenylmethyl-oxime 182286 Y 1.01 1.01 1.01 2 7.43363392857143 2 7.43363392857143 5.15895266878807 5.15895266878807 Yes 1.44091919539121 2.27468125978336 C26H27N3O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\OC(C)(C)C)c5cc(OC)ccc5nc34)C2=O HCMWCJFWPLUECX-OWJKUICXSA-N (S)-4-Ethyl-4-hydroxy-9-methoxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde O-tert-butyl-oxime, 4-Ethyl-4-hydroxy-9-methoxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde O-tert-butyl-oxime 182338 N, Y 1.01 0.76 1.01 4 6.14345424107143 4 6.33350892857143 4.93570733724157 4.93570733724157 Yes 1.28320187884378 1.39780159132986 C28H23N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\OCc5ccccc5)c6ccccc6nc34)C2=O XOUKCBASQKGKGX-RJCFZKRGSA-N 4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde O-benzyl-oxime, 7-benzyloxyiminomethyl-camptothecin 183934 Y N, Y 0.801883454734652 1.00479708636837 0.859115504682622 961 5.64975 961 mild 5.64975 5.64975000000002 5.09760643383657 5.08694925009361 Yes 1.11063620300439 0.562800749906408 C31H43N3O8 CO[C@H]1C[C@H](C)CC2=C(NCC=C)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]1O)\C)\C)C2=O AYUNIORJHRXIBJ-TXHRRWQRSA-N (4E,6Z,10E)-19-Allylamino-9-(1-amino-vinyloxy)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione, (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(allylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, (4E,6Z,8S,9S,10E,12S,13R,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, (8S,9S,12S,13R,14S,16R)-19-(allylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, 17-(allylamino)-17-demethoxygeldanamycin, 17-AAG, 17-Allylamino-17-demethoxygeldanamycin, 17-Allylamino-demethoxygeldanamycin, 17-N-allylamino-17-demethoxygeldanamycin, 17-allyl-17-demethoxygeldanamycin, 17-allylamino-17-demethoxygeldanamycin, 17-allylamino-17-desmethoxy-geldanamycin, 17-allylamino-17-desmethoxygeldanamycin, 17-allylamino-geldanamycin, 17-allylaminogeldanamycin, 17-demethoxygeldanamycin, Carbamic acid (4E,6Z,10E)-(8S,9S,12R,13S,14S,16S)-19-allylamino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-allylamino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13S,14S,16R)-19-allylamino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, Carbamic acid 19-allylamino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, SID144205607, SID26756800, SID26756801, SID574817, Tanespimycin, carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-allylamino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, carbamic acid-(8R,9S,12S,13R,14S,16R)-19-allylamino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, tanespimycin TANESPIMYCIN 546688 Y 1.01 1.01 0.676666666666667 3 5.78873511904762 3 5.78873511904762 6.70268516341769 6.70268516341769 Yes 0.863644193023077 -0.91395004437007 C25H32ClN5O3 Cl.CCN(CC)CCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccccc4C(=O)c1c23 GIEKMOJBNUVWDP-UHFFFAOYSA-N 6-(2-Diethylamino-ethylamino)-2-(2-dimethylamino-ethyl)-2,11b-diaza-benzo[de]anthracene-1,3,7-trione hydrochloride 546680 Y N, Y 0.295714285714286 0.994126984126984 0.0417460317460318 63 6.28670370842782 63 mild 6.077875 6.28670370842781 4.80049055897033 4.80049055897033 No 1.30959609881542 1.48621314945748 C24H30ClN5O3 Cl.CN(C)CCCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccccc4C(=O)c1c23 ZMPOWLUTCWEVFZ-UHFFFAOYSA-N 2-(2-Dimethylamino-ethyl)-6-(3-dimethylamino-propylamino)-2,11b-diaza-benzo[de]anthracene-1,3,7-trione hydrochloride, SID521444 551782 Y 0.76 1.01 0.51 4 6.577109375 4 6.577109375 5.5923933496146 5.5923933496146 Yes 1.1760813240101 0.984716025385399 C23H28ClN5O3 Cl.CN(C)CCNc1ccc2C(=O)N(CCN(C)C)C(=O)N3c4ccccc4C(=O)c1c23 IQAWQIVJDJEFKV-UHFFFAOYSA-N 2-(2-Dimethylamino-ethyl)-6-(2-dimethylamino-ethylamino)-2,11b-diaza-benzo[de]anthracene-1,3,7-trione hydrochloride 182718 Y 1.01 1.01 1.01 2 5.08871428571429 2 5.08871428571429 2.94242300755527 2.94242300755527 Yes 1.72942988572614 2.14629127815902 C9H13N5S CN(C)\C(=N\N=C(/C)\c1ccncn1)\S IYYAHVFPGQYYKL-KPKJPENVSA-N 4-(1-pyrimidin-2-yl ethylene) N',N''-dimethyl thiosemicarbazone 182996 Y 1.01 1.01 1.01 2 5.26846726190476 2 5.26846726190476 4.53514238456903 4.53514238456903 Yes 1.16169831400022 0.73332487733573 C15H23N5S CCC\C(=N/N=C(\S)/N1CCCCCC1)\c2cccnn2 UZJFTPPGTCOHHN-QGOAFFKASA-N Azepane-1-carbothioic acid (1-pyridazin-3-yl-butylidene)-hydrazide 184448 Y 1.01 1.01 0.676666666666667 3 6.67818749999999 3 6.67818749999999 7.23209622388131 7.23209622388131 Yes 0.923409657900811 -0.55390872388132 C48H53NO14 CO[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)C6[C@@]7(COC7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C CXXNFHTXDMZRLB-JNQWUHTMSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-methoxy-3-phenyl-3-phenylcarboxamidopropanoate 184508 Y 1.01 1.01 0.676666666666667 3 7.27843749999999 3 7.27843749999999 7.49923166058562 7.49923166058562 Yes 0.970557762371034 -0.220794160585629 C47H51NO13 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)C[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C JFBGENJMMJNIPT-YOXJAALBSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-15-(2-phenyl-2-phenylcarboxamidoethylcarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 383065 Y 0.856153846153846 1.01 0.125384615384615 26 6.94260714285714 26 6.94260714285714 7.76710364086235 7.76710364086235 Yes 7.74005411960848 0.893847625044222 -0.82449649800521 C47H68O15 COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(=O)C MPXTYZZFIJTPPA-MKQTXCTDSA-N (2S,3R,4S,5R)-2-((2S,3R,4S,5S)-3-acetoxy-2-((3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-((S)-6-methyl-3-oxoheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yloxy)-5-hydroxy-tetrahydro-2H-py, (2S,3R,4S,5R)-2-((2S,3R,4S,5S)-3-acetoxy-2-((3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-((S)-6-methyl-3-oxoheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yloxy)-5-hydroxytetrahydro-2H-pyran-4-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate, (2S,3R,4S,5R)-2-((2S,3R,4S,5S)-3-acetoxy-2-((3S,8R,9S,10R,13S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-((S)-6-methyl-3-oxoheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yloxy)-5-hydroxytetrahydro-2H-pyran-4-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate, OSW-1 185274 N, Y 0.892352941176471 0.657058823529412 1.01 17 5.12699028361345 17 4.93628236607143 5.12686618914853 5.60956117280564 Yes 0.879976563942618 -0.67327880673421 C23H27FN2O5 COc1cc2CCC(NC(=O)C)C3=C(C=C\C(=N\CCF)\C(=C3)O)c2c(OC)c1OC SITHSWRYDSRGHI-UHFFFAOYSA-N N-[10-(2-Fluoro-ethylamino)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl]-acetamide 185370 Y 0.81 1.01 1.01 10 6.53181383928571 10 5.956890625 5.47384642992468 6.02080826393486 Yes 0.98938387735784 -0.0639176389348606 C22H22F3NO6 COC1=CC2=C(C=CC1=O)c3c(CCC2NC(=O)C(F)(F)F)cc(OC)c(OC)c3OC MMPDMRMUKXXBSV-UHFFFAOYSA-N 2,2,2-Trifluoro-N-(1,2,3,9-tetramethoxy-10-oxo-5,6,7,10-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 185371 Y 0.81 1.01 1.01 10 6.48928571428574 10 6.48928571428574 5.48451429834905 5.315 Yes 1.22093804596157 1.17428571428574 C22H25NO6 COC1=CC2=C(C=CC1=O)c3c(CCC2NC(=O)C)cc(OC)c(OC)c3OC MDYALASTPGGXQH-UHFFFAOYSA-N N-(1,2,3,9-Tetramethoxy-10-oxo-5,6,7,10-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 185372 Y 0.828181818181818 1.01 1.01 11 5.51921306818182 11 5.8061875 4.93905511337947 6.21174630680577 Yes 0.934710983550402 -0.40555880680577 C21H20F3NO6 COc1cc2CCC(NC(=O)C(F)(F)F)C3=C(C=CC(=O)C(=C3)O)c2c(OC)c1OC GZXFPMJSKAABTM-UHFFFAOYSA-N 2,2,2-Trifluoro-N-(10-hydroxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 185328 Y N, Y 0.372745098039216 0.960980392156863 0.215882352941176 102 6.2820949754902 102 potent 6.8045 6.69562259615385 2.42977600076822 2.19466252889002 Yes 2 3.05086659475625 4.50096006726383 C21H23NO5S COc1c(O)cc2CCC(NC(=O)C)C3=CC(=O)C(=CC=C3c2c1OC)SC PKYOHQGXPPVIGD-UHFFFAOYSA-N N-(3-Hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID576691, SID92763348 185379 N, Y 0.892352941176471 0.774705882352941 1.01 17 5.65364338235294 17 6.37183333333333 4.54227816108105 4.65278290160521 Yes 1.3694671486037 1.71905043172812 C21H24N2O5 COc1cc2CCC(NC(=O)C)C3=C(C=CC(=N)C(=C3)O)c2c(OC)c1OC JWDFWIZNGSOUGC-UHFFFAOYSA-N N-(10-Amino-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 185428 N, Y 0.47875 0.885 0.6975 32 5.356205078125 32 5.33419951923077 5.70773944336493 5.9010873855516 Yes 0.903935015822878 -0.566887866320831 C21H20F3NO6 COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(O)c(OC)c23)NC(=O)C(F)(F)F BXGLTIXFXLUVOH-UHFFFAOYSA-N 2,2,2-Trifluoro-N-(2-hydroxy-1,3,10-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID92763854 185431 Y 0.892352941176471 1.01 1.01 17 5.87963261554622 17 6.10523177083333 4.25938934887299 3.12415438365253 Yes 1.95420296857915 2.9810773871808 C21H23NO6 COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(O)c(OC)c23)NC(=O)C DPOVAJCRYIUTBD-UHFFFAOYSA-N N-(2-Hydroxy-1,3,10-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 186532 N, Y 1.01 0.951176470588235 0.0688235294117647 17 5.36655514705882 17 5.57846875 5.1779484949189 5.44899878061402 No 1.02376032269389 0.12946996938598 C17H19NO4 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cn1 REZHIXXMNKFVFQ-WAYWQWQTSA-N (Z)-2-methoxy-5-(3,4,5-trimethoxystyryl)pyridine, 2-Methoxy-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-pyridine 186380 N, Y 1.01 0.951176470588235 0.0688235294117647 17 6.28011952614379 17 6.40496875 5.62693003889287 6.14927981289341 No 1.04158030613121 0.25568893710659 C17H19NO4 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)nc1 BBTCCTMWYWNWGF-WAYWQWQTSA-N (Z)-5-methoxy-2-(3,4,5-trimethoxystyryl)pyridine, 5-Methoxy-2-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-pyridine 186836 N, Y 1.01 0.598235294117647 0.0688235294117647 17 5.46667900910364 17 5.74901636904762 5.08287208417092 5.20930274074869 No 1.10360573288957 0.539713628298932 C17H19NO4 COc1cc(\C=C/C2=CC(=O)N(C)C=C2)cc(OC)c1OC JNCXFXVQUPPSHN-WAYWQWQTSA-N (Z)-1-methyl-4-(3,4,5-trimethoxystyryl)pyridin-2(1H)-one, 1-Methyl-4-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]-1H-pyridin-2-one 187371 Y 1.01 1.01 1.01 1 8.15325 1 8.15325 7.23181639651006 7.23181639651006 Yes 1.12741385469003 0.92143360348994 C23H27BN4O4 CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c3cnccn3)B(O)O IDEMDGOAXVIESX-FPOVZHCZSA-N Dipeptidyl boronic acid derivative 187372 Y N, Y 0.736515151515152 0.713787878787879 0.774393939393939 1320 7.38248667435573 1320 ultrapotent 8.15325 7.2997265240255 5.69416406997869 5.67702506757036 Yes 7.2701906806047 1.28583658467966 1.62270145645514 C19H25BN4O4 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O GXJABQQUPOEUTA-RDJZCZTQSA-N ((R)-3-Methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butyl)boronic Acid, (R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butylboronic acid, (R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-6-carboxamido)propanamido)butylboronic acid, BORTEZOMIB, Bortezomib, Dipeptidyl boronic acid derivative, Peptidyl boronic acid derivative, SID124950705, SID144206183, SID144206225, SID170465087, SID518755, [(1R)-1-[[(2S)-3-Phenyl-2-[(pyrazin-2-carbonyl)amino]-1-oxo-propyl]amino]-3-methylbutyl]-boronic acid, bortezomib BORTEZOMIB 187388 N, Y 1.01 0.724285714285714 0.295714285714286 7 6.70453640954897 7 6.14086135519688 5.67574646378892 5.41189570137399 Yes 1.13469691473134 0.72896565382289 C25H42BN3O6 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O MWKOOGAFELWOCD-FKBYEOEOSA-N (5S,8S,11R)-5,8-diisobutyl-13-methyl-3,6,9-trioxo-1-phenyl-2-oxa-4,7,10-triazatetradecan-11-ylboronic acid, (R)-1-((S)-2-((S)-2-(benzyloxycarbonyl)-4-methylpentanamido)-4-methylpentanamido)-3-methylbutylboronic acid, Dipeptidyl boronic acid derivative 355917 Y 0.943962264150943 1.01 0.80874213836478 318 6.17742424050988 318 6.19067970506334 5.13240377363179 5.1212746779467 Yes 1.20881618236993 1.06940502711664 C46H60N4O13S CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.OS(=O)(=O)O KDQAABAKXDWYSZ-PNYVAJAMSA-N (vinblastine) methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-(13S,15R,17S)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-(10S,11R,12R)-8,16-diazapentac sulfuric acid, SID144205051, SID144206288, SID170464976, SID170464977, SID26663016, SID56462989, SID855758, Vinblastin sulfate, Vinblastine Sulfate, Vinblastine sulfate, Vinblastine sulfate salt, Vinblastine sulphate, methyl 12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadecamethyl12-ethyl-4-[17-ethyl-17-hydroxy-13-methyloxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-methylcarbonyloxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca; sulphate, vinblastin sulfate, vinblastine sulfate, vinblastine sulphate VINBLASTINE SULFATE 188169 N, Y 1.01 0.676666666666667 1.01 3 5.22337321428571 3 5.23330982142857 4.98575249281449 5.70783489577652 Yes 0.916864260614989 -0.47452507434795 C23H18O3 COc1ccc(C=C2c3ccccc3C(=O)c4ccccc24)cc1OC AIYFOFIPZAVACA-UHFFFAOYSA-N 10-(3,4-Dimethoxy-benzylidene)-10H-anthracen-9-one 188011 N, Y 0.586923076923077 0.394615384615385 0.356153846153846 26 5.51926706819581 26 7.83419587053571 6.57333551756176 6.3552250408271 Yes 6.88429291509344 1.23271730272452 1.47897082970861 C23H18O4 COc1ccc(C=C2c3ccccc3C(=O)c4ccccc24)c(OC)c1O NNUPYSBSBBSLHI-UHFFFAOYSA-N 10-(3-Hydroxy-2,4-dimethoxy-benzylidene)-10H-anthracen-9-one 188012 N, Y 0.555454545454546 0.282727272727273 0.373636363636364 11 4.65180620436197 11 7.72128013392857 6.07006366007895 6.41646696750032 Yes 1.20335383522384 1.30481316642825 C23H18O4 COc1cc(C=C2c3ccccc3C(=O)c4ccccc24)cc(OC)c1O BFGRBDMQIUTZOC-UHFFFAOYSA-N 10-(4-Hydroxy-3,5-dimethoxy-benzylidene)-10H-anthracen-9-one 187561 Y 1.01 1.01 1.01 3 5.31908452380952 3 5.37687678571428 4.80534133775509 4.84732322877336 Yes 1.1092465948624 0.52955355694092 C23H18O3 COc1cc(OC)cc(C=C2c3ccccc3C(=O)c4ccccc24)c1 XZIBEIAQOUGUNE-UHFFFAOYSA-N 10-(3,5-Dimethoxy-benzylidene)-10H-anthracen-9-one 188385 N, Y 1.01 0.676666666666667 1.01 3 5.71476755952381 3 6.39976071428571 5.82935434446724 5.64655301965341 Yes 1.1333924771468 0.7532076946323 C22H18O3 COc1ccc(CC2c3ccccc3C(=O)c4ccccc24)cc1O UHKWGSUXTWGHQD-UHFFFAOYSA-N 10-(3-Hydroxy-4-methoxy-benzyl)-10H-anthracen-9-one 188071 Y 1.01 1.01 1.01 2 6.55789464285714 2 6.55789464285714 3.96532594222367 3.96532594222367 Yes 1.65380973428369 2.59256870063347 C23H20O3 COc1cc(CC2c3ccccc3C(=O)c4ccccc24)cc(OC)c1 FSBUHOSGDFDHBQ-UHFFFAOYSA-N 10-(3,5-Dimethoxy-benzyl)-10H-anthracen-9-one 188107 N, Y 1.01 0.676666666666667 1.01 3 5.03859642857143 3 6.55789464285714 4.5841067555351 3.75564406391337 Yes 1.74614381215451 2.80225057894377 C23H20O3 COc1ccc(CC2c3ccccc3C(=O)c4ccccc24)cc1OC LBMGLYGVBUCIRV-UHFFFAOYSA-N 10-(3,4-Dimethoxy-benzyl)-10H-anthracen-9-one 188160 N, Y 1.01 0.676666666666667 1.01 3 4.57913809523809 3 5.66271607142857 3.9311996424154 3.49390580333478 Yes 1.62074091007942 2.16881026809379 C22H18O2 COc1ccc(CC2c3ccccc3C(=O)c4ccccc24)cc1 KUSATAXVEJVRNV-UHFFFAOYSA-N 10-(4-Methoxy-benzyl)-10H-anthracen-9-one 188327 N, Y 1.01 0.343333333333333 1.01 3 4.13620238095238 3 5.00542857142857 4.57893815592469 4.07212719642962 Yes 1.22919258902749 0.933301374998949 C28H20O2 O=C1c2ccccc2C(=Cc3ccc(OCc4ccccc4)cc3)c5ccccc15 QYZOXFOATZYUMM-UHFFFAOYSA-N 10-(4-Benzyloxy-benzylidene)-10H-anthracen-9-one 188338 Y 1.01 1.01 1.01 3 4.61745431547619 3 4.97228303571429 3.80361466507185 2.77109387343246 Yes 1.79433944240773 2.20118916228183 C21H12Cl2O Clc1cc(Cl)cc(C=C2c3ccccc3C(=O)c4ccccc24)c1 VRPYPFAIAPTTDN-UHFFFAOYSA-N 10-(3,5-Dichloro-benzylidene)-10H-anthracen-9-one 188444 N, Y 1.01 0.676666666666667 1.01 3 5.05983995165116 3 5.37687678571428 3.72350277348344 3.2873527691891 Yes 1.63562512551417 2.08952401652518 C23H16O4 COC(=O)c1cc(C=C2c3ccccc3C(=O)c4ccccc24)ccc1O LSUOPHVLCMJBBF-UHFFFAOYSA-N 2-Hydroxy-5-(10-oxo-10H-anthracen-9-ylidenemethyl)-benzoic acid methyl ester 189231 Y 0.51 1.01 1.01 2 5.20744910714286 2 5.20744910714286 4.56874766806746 4.56874766806746 Yes 1.13979792395616 0.6387014390754 C26H36O8 CC(=O)O[C@@H]1[C@@H]2CC(=O)C(=C([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]3(C)CC[C@H](O)C(=C)[C@@H]13)C2(C)C)C OQXJKHGIAZCMBX-SOIIJPRYSA-N 5-hydroxy-8,12,15,15-tetramethyl-2,10-di(methylcarbonyloxy)-4-methylene-13-oxotricyclo[9.3.1.03,8]pentadec-11-en-9-yl acetate, Acetic acid (1R,2R,3R,5S,8R,9R,10R)-2,9-diacetoxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylene-13-oxo-tricyclo[9.3.1.0*3,8*]pentadec-11-en-10-yl ester, Acetic acid (1R,2R,3R,5S,8R,9R,10R)-9,10-diacetoxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylene-13-oxo-tricyclo[9.3.1.0*3,8*]pentadec-11-en-2-yl ester TAXININE A 188811 Y N, Y 0.282727272727273 0.888787878787879 0.100909090909091 66 3.73154875541125 66 mild 5.763875 5.40125 2.98296900012388 2 Yes 2 2.700625 3.40125 C18H15NO4 CCOc1cccc(c1)c2cc(O)c3cc4OCOc4cc3n2 ONUOKWPZQYINMT-UHFFFAOYSA-N 6-(3-Ethoxy-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, SID508470 189427 Y 0.51 1.01 1.01 6 6.49944320436508 6 6.49944320436508 2.83779717220784 2.83779717220784 Yes 2.29031280600947 3.66164603215724 C16H12ClNO2 COc1cccc(c1)c2cc(O)c3cc(Cl)ccc3n2 LYOBYFQGKNDWMN-UHFFFAOYSA-N 6-Chloro-2-(3-methoxy-phenyl)-1H-quinolin-4-one 189077 Y N, Y 0.282727272727273 0.161515151515152 0.100909090909091 66 2.86398586309524 66 mild 5.466625 5.680015625 3.82226090167025 2.68819143522888 Yes 2 2.11295056987502 2.99182418977112 C23H17NO4 Oc1cc(nc2cc3OCOc3cc12)c4cccc(OCc5ccccc5)c4 DJGZUHVFQISGQA-UHFFFAOYSA-N 6-(3-Benzyloxy-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, SID507529 188699 Y N, Y 0.29125 0.994375 0.10375 64 5.24578176200044 64 ultrapotent 8.01085714285714 7.69046428571428 3.98415801681082 4.25818891325001 Yes 1.80604112273747 3.43227537246427 C20H17F3N2O2 Oc1cc(nc2ccc(cc12)N3CCCC3)c4cccc(OC(F)(F)F)c4 IXOPCLABJYZIEL-UHFFFAOYSA-N 6-Pyrrolidin-1-yl-2-(3-trifluoromethoxy-phenyl)-1H-quinolin-4-one, SID512745 188557 Y N, Y 0.271538461538462 0.440769230769231 0.102307692307692 65 3.28374266826923 65 potent 6.54075 6.44731640625 2.74579235635466 2 Yes 2 3.223658203125 4.44731640625 C17H10F3NO4 Oc1cc(nc2cc3OCOc3cc12)c4cccc(OC(F)(F)F)c4 IYBJZXPQNXNJSV-UHFFFAOYSA-N 6-(3-Trifluoromethoxy-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one, SID507525 189194 Y 1.01 1.01 1.01 1 7.85353125 1 7.85353125 5.80566939084387 5.80566939084387 Yes 1.35273483922213 2.04786185915613 C49H51Cl2NO15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CCl)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)C(OC(=O)CCl)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C LVRGJMXFWISSOI-UHBLYBPWSA-N 9-(2-chloroacetyl)-1,12-dihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 4-chloro-3-oxo-2-phenyl(phenylcarboxamido)methylbutanoate 190022 Y 1.01 1.01 1.01 1 7.98965625 1 7.98965625 6.6502626629252 6.6502626629252 Yes 1.20140461436837 1.3393935870748 C52H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)C(O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)c8ccccc8)C3=O)C5(C)C)C RFQJEHJFOBAGOA-BNYDDLGESA-N 12-benzoyl-1,9-dihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate 189515 Y 1.01 1.01 1.01 1 7.23256199596774 1 7.23256199596774 5.06494204994548 5.06494204994548 Yes 1.42796539913928 2.16761994602226 C51H53Cl2NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)C(OC(=O)CCl)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)CCl GUTYVDXBWBTLOX-XAQMQNAGSA-N 12-acetyl-9-(2-chloroacetyl)-1-hydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 4-chloro-3-oxo-2-phenyl(phenylcarboxamido)methylbutanoate 190451 Y 1.01 1.01 1.01 2 5.5845 2 5.5845 7.67439256778754 7.67439256778754 Yes 0.727679741513401 -2.08989256778754 C44H58FNO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C BHVMPBBZMQJGTK-SACIWCPGSA-N oleanane triterpenoid analogue 190452 Y 1.01 1.01 1.01 2 6.0974375 2 6.0974375 7.47359172504219 7.47359172504219 Yes 0.815864409554106 -1.37615422504219 C44H60FNO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C UUHRVVLLQJZBFV-SACIWCPGSA-N oleanane triterpenoid analogue 189772 Y 1.01 1.01 1.01 2 6.49481250000001 2 6.49481250000001 6.90812608396177 6.90812608396177 Yes 0.940169942045307 -0.41331358396176 C44H60ClNO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C UDNUOLZOBYFVIY-SACIWCPGSA-N oleanane triterpenoid analogue 189773 Y 1.01 1.01 1.01 4 6.11871875 4 6.11871875 8.3720983307723 8.3720983307723 Yes 0.730846498482964 -2.2533795807723 C45H63NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C CUNTZARPVFODHJ-VEBSCHPYSA-N oleanane triterpenoid analogue 189912 Y 1.01 1.01 1.01 4 6.38954017857144 4 6.38954017857144 8.92449385701323 8.92449385701323 Yes 0.715955468281294 -2.53495367844179 C42H55F2NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C XTPBNGSYKJYAET-FAOBSCPNSA-N oleanane triterpenoid analogue 189913 Y 1.01 1.01 1.01 4 5.5180625 4 5.5180625 8.28044507618283 8.28044507618283 Yes 0.666396848144273 -2.76238257618283 C44H59NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(C)c3)C4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C DWBIAXINKQXIMN-ISYURONGSA-N oleanane triterpenoid analogue 189876 Y 1.01 1.01 1.01 2 5.5790625 2 5.5790625 7.51410640108642 7.51410640108642 Yes 0.742478506718158 -1.93504390108642 C46H61NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(C=C)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C UQLOMPPYYQBBSP-AFRGACMQSA-N oleanane triterpenoid analogue 190117 Y 1.01 1.01 1.01 2 6.11871875 2 6.11871875 8.11207411334127 8.11207411334127 Yes 0.754273033568202 -1.99335536334127 C46H61NO16 COc1cccc(c1)C(=O)O[C@H]2C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C5CC5)C6=C(C)[C@H](C[C@]2(O)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)OC(=O)C FBMWNFAJQCUUTC-CUTBYDDUSA-N oleanane triterpenoid analogue 190566 Y 1.01 1.01 1.01 4 5.99635714285715 4 5.99635714285714 6.15355155240471 6.15355155240471 Yes 0.974454685524469 -0.15719440954757 C44H59NO16 COc1cccc(c1)C(=O)O[C@H]2C3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C NGFBCBPGTFZFPQ-ISYURONGSA-N oleanane triterpenoid analogue 190567 Y 1.01 1.01 1.01 2 5.99635714285714 2 5.99635714285714 6.20907411334127 6.20907411334127 Yes 0.965740951613531 -0.21271697048413 C44H59NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)\C=C/C)C(=C1C5(C)C)C QRXHOEHLRAJRNO-FUTTZTGSSA-N oleanane triterpenoid analogue 190568 Y 1.01 1.01 1.01 4 5.5180625 4 5.5180625 8.58128738561118 8.58128738561118 Yes 0.643034343454399 -3.06322488561118 C46H63NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]6CC6(C)C)C(=C1C5(C)C)C QGNJVXGSLMFUNM-NTCCTLDPSA-N oleanane triterpenoid analogue 190202 Y 1.01 1.01 1.01 4 5.8385 4 5.8385 8.9179504730424 8.9179504730424 Yes 0.65469078547239 -3.0794504730424 C44H59NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC=C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C JVLIMUPWKISPQY-SACIWCPGSA-N oleanane triterpenoid analogue 190760 Y 1.01 1.01 1.01 4 6.11871875 4 6.11871875 7.23876499743897 7.23876499743897 Yes 0.845271085905505 -1.12004624743897 C45H61NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CCC=C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C BPLMRNCFWNVTOU-VEBSCHPYSA-N oleanane triterpenoid analogue 190761 Y 1.01 1.01 1.01 4 5.60034375 4 5.60034375 8.58128738561118 8.58128738561118 Yes 0.652622794033267 -2.98094363561118 C45H61NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C LWYWOSNAYMUZAZ-VEBSCHPYSA-N oleanane triterpenoid analogue 190762 Y 1.01 1.01 1.01 2 6.00509375 2 6.00509375 6.57016185862954 6.57016185862954 Yes 0.913994796355381 -0.565068108629539 C44H58ClNO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C MCVXUNGFPRKSBG-SACIWCPGSA-N oleanane triterpenoid analogue 190008 N, Y 1.01 0.51 1.01 2 6.08808482142857 2 6.08808482142857 4.58552381610852 4.58552381610852 Yes 1.32767488853546 1.50256100532005 C31H42O6 CC1(C)CC[C@@]2(CC[C@]3(C)C(C2C1)C(=O)C=C4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C(=O)O)C(=O)O OFDIKOOMKZNYSX-IJFKQEKOSA-N (4aR,6aS,6bR,8aS,14bS)-4,4,6a,6b,11,11,14b-Heptamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,11,12,12a,12b,13,14b-hexadecahydro-3H-picene-2,8a-dicarboxylic acid, 4,4,6a,6b,11,11,14b-Heptamethyl-3,13-dioxo-4,4a,5,6,6a,6b,7,8,9,10,11,12,12a,12b,13,14b-hexadecahydro-3H-picene-2,8a-dicarboxylic acid 190994 Y 1.01 1.01 0.51 2 6.16717857142857 2 6.16717857142857 5.5706112080024 5.5706112080024 Yes 1.10709190448782 0.59656736342617 C31H41NO4 CC1(C)CC[C@@]2(CC[C@]3(C)C(=C2C1)CC(=O)[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)C(=O)O IZZCBIODKFDZGU-JBQJSLJHSA-N (4aS,6aS,6bR,8aR,12aS,12bR)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14-hexadecahydro-2H-picene-4a-carboxylic acid, 11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14-hexadecahydro-2H-picene-4a-carboxylic acid 190971 Y 1.01 1.01 0.51 2 5.64871428571429 2 5.64871428571429 4.76395642385976 4.76395642385976 Yes 1.18571913408429 0.88475786185453 C31H41NO4 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)C2C1)C(=O)O VGVCPRLQICAVQJ-OKVRPVKOSA-N (4aS,6aS,6bR,8aR,12aS,12bR)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-hexadecahydro-2H-picene-4a-carboxylic acid, 11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-hexadecahydro-2H-picene-4a-carboxylic acid 190407 Y 1.01 1.01 1.01 2 7.64414285714286 2 7.64414285714286 3.6727633634675 3.6727633634675 Yes 2.08130557312191 3.97137949367536 C32H43NO4 COC(=O)[C@]12CCC(C)(C)CC1C3=CC(=O)[C@H]4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2 RWYUFFSYQKUPHX-WTMWKKQKSA-N (4aS,6aS,6bR,8aR,12aS,12bR)-11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-hexadecahydro-2H-picene-4a-carboxylic acid methyl ester, 11-Cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-hexadecahydro-2H-picene-4a-carboxylic acid methyl ester 190471 N, Y 1.01 0.343333333333333 0.343333333333333 3 7.16587053571429 3 7.16587053571429 5.29857006227276 5.29857006227276 Yes 6.85726722898201 1.3524159257112 1.86730047344153 C24H25NO8 CCNC(=O)Oc1c(OC)cc(cc1OC)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24 STOPDBQJGDNETE-DLPLYFIVSA-N Ethyl-carbamic acid 2,6-dimethoxy-4-((5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-phenyl ester 189740 N, Y 0.76 0.76 0.26 4 5.46474665178571 4 5.46474665178572 6.00101031326745 6.00101031326745 Yes 7.06550769402241 0.910637770394074 -0.536263661481735 C24H25NO8 COc1cc(cc(OC)c1OC(=O)CCN)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24 SRSYXGMMRABHDG-CUJSYCCXSA-N 3-Amino-propionic acid 2,6-dimethoxy-4-((5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-phenyl ester 189869 Y 0.76 1.01 0.26 4 7.31611049107143 4 7.31611049107143 6.3239504767775 6.3239504767775 Yes 7.25799948905935 1.15688927640045 0.99216001429393 C24H25NO9 COc1cc(cc(OC)c1OC(=O)NCCO)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24 YFOJGBFFZWITKJ-DLPLYFIVSA-N (2-Hydroxy-ethyl)-carbamic acid 2,6-dimethoxy-4-((5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-phenyl ester 190257 N, Y 1.01 0.343333333333333 0.343333333333333 3 6.1269375 3 6.1269375 4.53858794968198 4.53858794968198 Yes 6.79257217897615 1.34996557694322 1.58834955031802 C25H27NO8 COc1cc(cc(OC)c1OC(=O)NC(C)C)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24 UMBZATOEFGFTKI-ARBPTSGCSA-N Isopropyl-carbamic acid 2,6-dimethoxy-4-((5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-phenyl ester 194782 N, Y 0.51 0.51 0.51 2 7.29040625 2 7.29040625 4.67272028344027 4.67272028344027 Yes 1.56020600587555 2.61768596655973 C18H18N6O5 COc1ccc2Nc3c(cc(c4c3c(nn4CCN(C)C)c2c1)[N+](=O)[O-])[N+](=O)[O-] ZDRDUIXYCCSGDD-UHFFFAOYSA-N [2-(9-Methoxy-3,5-dinitro-6H-pyrazolo[3,4,5-kl]acridin-2-yl)-ethyl]-dimethyl-amine 194328 N, Y 0.51 0.51 0.51 2 8.05020987911462 2 8.05020987911462 7.25987674768496 7.25987674768496 Yes 1.10886316102841 0.79033313142966 C25H35N5O3Si CCN(CC)CCN1Nc2c3cc(O[Si](C)(C)C(C)(C)C)ccc3nc4c(ccc1c24)[N+](=O)[O-] NADTZQJBOXXTGD-UHFFFAOYSA-N {2-[9-(tert-Butyl-dimethyl-silanyloxy)-5-nitro-6H-pyrazolo[3,4,5-kl]acridin-2-yl]-ethyl}-diethyl-amine 194153 N, Y 0.51 0.51 0.51 2 5.2770625 2 5.2770625 4.01701940736643 4.01701940736643 Yes 1.31367612770874 1.26004309263357 C21H23N5O4 CCN(CC)CCN1Nc2c3cc(OC(=O)C)ccc3nc4c(ccc1c24)[N+](=O)[O-] JGCDHRGLUGRYTM-UHFFFAOYSA-N Acetic acid 2-(2-diethylamino-ethyl)-5-nitro-2,6-dihydro-pyrazolo[3,4,5-kl]acridin-9-yl ester 195390 N, Y 1.01 0.76 0.26 4 5.76675580357143 4 7.02234107142857 4.92227737838089 6.50510993776154 Yes 1.0795115130437 0.51723113366703 C23H27NO3 CCCCC1Cc2cc(OC)ccc2c3cc4cc(OC)c(OC)cc4n13 WSGZGMGFBUIGOU-UHFFFAOYSA-N 6-Butyl-3,9,10-trimethoxy-5,6-dihydro-indolo[2,1-a]isoquinoline 194862 N, Y 1.01 0.51 0.26 4 5.81575111607143 4 7.02234107142857 5.3426726285868 6.19422252315529 Yes 1.13369208890665 0.82811854827328 C23H24N2O2 CCCCC1Cc2cc(OC)ccc2c3c(C#N)c4ccc(OC)cc4n13 TYVOHEMRNQVLOQ-UHFFFAOYSA-N 6-Butyl-3,9-dimethoxy-5,6-dihydro-indolo[2,1-a]isoquinoline-12-carbonitrile 194864 N, Y 1.01 0.715882352941177 0.421764705882353 17 6.12494579831933 17 6.48334648809524 5.03458152738196 4.40786940349326 Yes 1.47085720891757 2.07547708460198 C21H21NO3 CCCCC1Cc2cc(O)ccc2c3c(C=O)c4ccc(O)cc4n13 YBIMTNSRPFCZCB-UHFFFAOYSA-N 6-Butyl-3,9-dihydroxy-5,6-dihydro-indolo[2,1-a]isoquinoline-12-carbaldehyde 194470 N, Y 1.01 0.625384615384616 0.279230769230769 26 6.11733290979853 26 6.223465625 4.69621737860798 4.30440786946272 Yes 1.44583548161221 1.91905775553728 C20H19NO3 CCCC1Cc2cc(O)ccc2c3c(C=O)c4ccc(O)cc4n13 ICLUJHGSWBKLKJ-UHFFFAOYSA-N 3,9-Dihydroxy-6-propyl-5,6-dihydro-indolo[2,1-a]isoquinoline-12-carbaldehyde 194913 Y 1.01 1.01 0.26 4 5.79161517857143 4 7.02234107142857 4.48456314262542 4.52861154870305 Yes 1.5506609467177 2.49372952272552 C24H30N2O2 CCCCC1Cc2cc(OC)ccc2c3c(CNC)c4ccc(OC)cc4n13 ZSQJPBKGUGOJJK-UHFFFAOYSA-N (6-Butyl-3,9-dimethoxy-5,6-dihydro-indolo[2,1-a]isoquinolin-12-ylmethyl)-methyl-amine 194437 N, Y 1.01 0.454444444444444 0.454444444444444 9 4.49679613095238 9 5.16190663265306 4.68743398431993 4.83700797939101 Yes 1.06716934407517 0.32489865326205 C21H20N2O3 CCCCC1Cc2cc(O)ccc2c3c(C#N)c4cc(O)c(O)cc4n13 UBZGFIKHKGJDDB-UHFFFAOYSA-N 6-Butyl-3,9,10-trihydroxy-5,6-dihydro-indolo[2,1-a]isoquinoline-12-carbonitrile 194439 N, Y 1.01 0.21 0.21 5 5.32451505952381 5 6.67110843253968 3.6271742164505 3.85981565079089 Yes 1.72834897728153 2.81129278174879 C22H23NO3 CCCCC1Cc2cc(O)ccc2c3c(C(=O)C)c4ccc(O)cc4n13 PQCZRPVHMYQDDP-UHFFFAOYSA-N 1-(6-Butyl-3,9-dihydroxy-5,6-dihydro-indolo[2,1-a]isoquinolin-12-yl)-ethanone 195009 N, Y 1.01 0.61 0.81 5 4.81313505952381 5 6.67110843253968 5.03478768185114 4.65791841412553 Yes 1.43220808941371 2.01319001841415 C21H21NO4 CCCCC1Cc2cc(O)ccc2c3c(C=O)c4cc(O)c(O)cc4n13 XQYWUJGSTBUSSQ-UHFFFAOYSA-N 6-Butyl-3,9,10-trihydroxy-5,6-dihydro-indolo[2,1-a]isoquinoline-12-carbaldehyde 194453 N, Y 1.01 0.26 0.51 8 5.63583720238095 8 6.19308725198412 4.91155769266538 3.9146097439495 Yes 1.58204461161327 2.27847750803462 C21H21NO3 CCCCC1Cc2cc(O)ccc2c3c(C=O)c4cc(O)ccc4n13 JRRRIMXDNQFTMO-UHFFFAOYSA-N 6-Butyl-3,10-dihydroxy-5,6-dihydro-indolo[2,1-a]isoquinoline-12-carbaldehyde 195605 N, Y 1.01 0.51 0.26 4 5.81974538690476 4 6.67110843253968 3.30094831264433 3.03456557059454 Yes 2.19837346643087 3.63654286194514 C23H26N2O3 CCCCC1Cc2cc(OC)ccc2c3c(\C=N\O)c4ccc(OC)cc4n13 XYHWCFJBHSLFKV-ZVHZXABRSA-N 6-Butyl-3,9-dimethoxy-5,6-dihydro-indolo[2,1-a]isoquinoline-12-carbaldehyde oxime 195608 N, Y 1.01 0.581428571428571 0.152857142857143 7 6.36402964089482 7 7.02234107142857 4.36673091830379 5.39401701760733 Yes 1.30187595784478 1.62832405382124 C23H25NO3 CCCCC1Cc2cc(OC)ccc2c3c(C=O)c4ccc(OC)cc4n13 DDOKDZPBBFNHTC-UHFFFAOYSA-N 6-Butyl-3,9-dimethoxy-5,6-dihydro-indolo[2,1-a]isoquinoline-12-carbaldehyde 194945 N, Y 1.01 0.61 0.11 10 6.52010696428571 10 7.02234107142857 4.99549670186657 5.18322156567993 Yes 1.35482170353784 1.83911950574864 C22H23NO3 CCCC1Cc2cc(OC)ccc2c3c(C=O)c4ccc(OC)cc4n13 RQMFOHOQRSYMAX-UHFFFAOYSA-N 3,9-Dimethoxy-6-propyl-5,6-dihydro-indolo[2,1-a]isoquinoline-12-carbaldehyde 195649 Y Y 0.343333333333333 1.01 0.0679710144927536 69 5.2339255952381 69 potent 6.38875 5.2339255952381 2.47521544133886 2.47521544133886 No 2 2.11453334842119 2.75871015389924 C17H24Br2N3O5P COC1=CC(=O)c2c(C1=O)c(COP(=O)(N(C)CCBr)N(C)CCBr)cn2C NQSXPHLHXDBWLU-UHFFFAOYSA-N 3-(methyl N,N'-bis(2-bromoethyl)-N,N'-dimethyldiamidophosphate)-5-methoxy-1-methyl-1H-indole-4,7-dione, SID534755 196737 N, Y 0.61 0.21 0.21 5 6.64149891787204 5 6.19176302083333 5.11884789395578 5.11884789395578 Yes 1.20960090026203 1.07291512687755 C58H64N2O15S2 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)C(C)(C)CCSSc6ccccn6)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C1C5(C)C)C MBEYWOPHTPPLEH-PIEJWSOOSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-{[2,2-dimethyl-4-(pyridin-2-yldisulfanyl)butanoyl]oxy}-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, Paclitaxel analogue 1704164 Y 1.01 1.01 0.26 8 5.2430621279762 8 5.2430621279762 6.82633094711978 6.82633094711978 Yes 7.422 0.768064450521314 -1.58326881914359 C34H30KN3O13 [K+].CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(NC(=O)OCc6ccc(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)[O-])cc6)cccc5nc34)C2=O NRXQOPIEJKMSHG-POCSPOCSSA-M Potassium salt of 6-[4-((S)-4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-10-ylcarbamoyloxymethyl)-phenoxy]-3,4,5-trihydroxy-tetrahydro-pyran-2-carboxylate 199734 N, Y 0.232222222222222 0.676666666666667 0.121111111111111 9 5.37969672619048 9 5.37969672619048 6.3193235002168 6.3193235002168 Yes 8 0.851308961474423 -0.939626774026323 C20H13N5O6 [O-][N+](=O)c1ccc2C3=C(N(CCCN=[N+]=[N-])C(=O)c2c1)c4cc5OCOc5cc4C3=O VFQHMKRQVRHHLQ-UHFFFAOYSA-N 6-(3-Azido-propyl)-3-nitro-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione, 6-(3-azido-propyl)-3-nitro-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione 199765 N, Y 0.31 0.61 0.11 10 4.46819366071428 10 5.14051785714286 6.9478216728937 7.42858307354329 Yes 6.26813018382774 0.691991703700627 -2.28806521640043 C20H13ClN2O6 [O-][N+](=O)c1ccc2C3=C(N(CCCCl)C(=O)c2c1)c4cc5OCOc5cc4C3=O SDOYHGOHOXTXFO-UHFFFAOYSA-N 6-(3-Chloro-propyl)-3-nitro-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione 199895 N, Y 0.543333333333333 0.743333333333333 0.543333333333333 15 5.19070982142857 15 5.19070982142857 4.93593888514629 4.93593888514629 Yes 5.00564243709558 1.05161549650644 0.254770936282281 C22H18N4O6 COc1cc2C(=O)N(CCCN=[N+]=[N-])C3=C(C(=O)c4cc5OCOc5cc34)c2cc1OC GJYSNWJDHPCILU-UHFFFAOYSA-N 6-(3-Azido-propyl)-2,3-dimethoxy-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione 199927 N, Y 0.5725 0.66625 0.47875 32 5.6528046875 32 5.68396875 6.69033244551672 6.69033244551672 Yes 6.71132132871188 0.849579418704208 -1.00636369551672 C22H21ClN2O6 Cl.COc1cc2C(=O)N(CCCN)C3=C(C(=O)c4cc5OCOc5cc34)c2cc1OC VSYDJLWBQBQQAK-UHFFFAOYSA-N 3-(2,3-Dimethoxy-5,12-dioxo-5,12-dihydro-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluoren-6-yl)-propyl-ammonium chloride, 3-(2,3-dimethoxy-5,12-dioxo-5,12-dihydro-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluoren-6-yl)-propyl-ammonium chloride, 6-(3-amino-propyl)-2,3-dimethoxy-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione hydrochloride 201146 N, Y 0.885 0.385 1.01 8 4.9635625 8 4.9635625 5.5895155285228 5.5895155285228 Yes 0.888013008403212 -0.625953028522802 C25H23ClN2O4 Cl.COc1cc2C(=O)N(CCCN)C3=C(C(=O)c4c3ccc5ccccc45)c2cc1OC WUAZLTKXPRLBNM-UHFFFAOYSA-N 3-(2,3-Dimethoxy-5,13-dioxo-5,13-dihydro-6-aza-dibenzo[a,i]fluoren-6-yl)-propyl-ammonium chloride 201299 Y N, Y 0.391578947368421 0.970526315789474 0.194210526315789 76 6.05349562969925 76 mild 6.085875 6.085875 4.66356539958471 4.66356539958471 Yes 2 1.30498330752303 1.42230960041529 C24H25ClN2O7 Cl.COc1cc2C(=O)N(CCCNCCO)C3=C(C(=O)c4cc5OCOc5cc34)c2cc1OC POXWLZDVWCKKEX-UHFFFAOYSA-N SID529207, [3-(2,3-Dimethoxy-5,12-dioxo-5,12-dihydro-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluoren-6-yl)-propyl]-(2-hydroxy-ethyl)-ammonium chloride 200851 N, Y 0.764716981132076 0.915660377358491 0.953396226415094 53 5.94988265947889 53 5.28897569444444 6.16394105260582 7.27300360762722 Yes 7.37150065103839 0.727206527011465 -1.98402791318278 C24H24N2O7 COc1cc2C(=O)N(CCCNCCO)C3=C(C(=O)c4cc5OCOc5cc34)c2cc1OC QCSDJDQOJBQTDV-UHFFFAOYSA-N 6-[3-(2-Hydroxy-ethylamino)-propyl]-2,3-dimethoxy-6H-8,1'-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione, 6-[3-(2-Hydroxy-ethylamino)-propyl]-2,3-dimethoxy-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione 202098 N, Y 0.51 0.676666666666667 0.343333333333333 6 7.08650892857144 6 7.14424330357144 5.85830725220028 5.85830725220028 Yes 1.21950641986014 1.28593605137116 C23H20N2O5 CCC(=O)O[C@]1(CC)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O YCNIQYLWIPCLNY-QHCPKHFHSA-N Propionic acid (S)-4-ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester 202712 Y 1.01 1.01 1.01 6 7.29428125000001 6 7.29428125000001 7.4999274236182 7.4999274236182 Yes 0.972580244847359 -0.205646173618191 C48H53NO15 COc1ccccc1C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)OC(=O)C HEYAFKGXVCOFGR-JBTWBBNCSA-N 1,9-dihydroxy-2-(2-methoxyphenylcarbonyloxy)-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarbo 202223 Y 1.01 1.01 1.01 6 7.35528125000001 6 7.35528125000001 7.13657757793693 7.13657757793693 Yes 1.03064545570684 0.218703672063079 C49H55NO15 CCOc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)OC(=O)C ZZQDYXPUKVFPBX-XOVTVWCYSA-N 2-(3-ethoxyphenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarbox 202260 Y 1.01 1.01 1.01 6 7.48271875 6 7.48271875 7.99816592557172 7.99816592557172 Yes 0.935554328283722 -0.51544717557172 C50H57NO15 CC(C)Oc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)OC(=O)C GWCCBKNQLUWJHP-ZJYGDCDFSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-(3-propoxyphenylcarbonyloxy)-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarbo 203122 Y 1.01 1.01 1.01 5 6.61175 5 6.61174999999999 6.95162860207181 6.95162860207181 Yes 0.951108060926828 -0.339878602071816 C47H50FNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C UXNXPBRZKNTACP-MZXODVADSA-N 2-(3-fluorophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarbox 202850 Y 1.01 1.01 1.01 4 7.4004375 4 7.4004375 7.31416102062935 7.31416102062935 Yes 1.01179581350852 0.0862764793706452 C47H49F2NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4F)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C QKUNMNFGYYPXHY-NSAIAADSSA-N 2-(2,3-difluorophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylca 202851 Y 1.01 1.01 1.01 4 6.6781875 4 6.67818749999999 7.09198239168574 7.09198239168574 Yes 0.941653141698313 -0.413794891685745 C47H50ClNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccc(Cl)cc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C UKBPOAUIEHALHF-MZXODVADSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 4-chlorobenzoate, 2-(4-chlorophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarbox 202110 Y 1.01 1.01 1.01 5 7.38163839285715 5 7.38163839285715 7.38395320725715 7.38395320725715 Yes 0.999686507439168 -0.00231481440000358 C47H51NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccc(O)cc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C VLTJGIYNKLKYDP-MZXODVADSA-N 1,9-dihydroxy-2-(4-hydroxyphenylcarbonyloxy)-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarbo, 2C-hydroxypaclitaxel 202595 Y N, Y 0.9475 0.525625 0.10375 64 7.31742857142857 64 potent 7.31742857142857 7.31742857142857 6.34668556676744 6.34668556676744 Yes 1.15295274902922 0.97074300466113 C47H50N2O16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)[N+](=O)[O-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RTXSMQCFFXZLPU-MZXODVADSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-nitrobenzoate, 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-2-(3-nitrophenylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxa, SID514556 202770 Y 1.01 1.01 1.01 4 6.69403125000001 4 6.69403125000001 7.58298626027127 7.58298626027127 Yes 0.882769798103332 -0.888955010271263 C48H50N2O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)C#N)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C YHPRISXBNDQSNQ-JBTWBBNCSA-N 2-(3-cyanophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxa 202771 Y Y 0.962380952380952 1.01 0.0893650793650794 63 7.456 63 potent 7.456 7.456 5.9213748279499 5.9213748279499 Yes 1.25916703749379 1.5346251720501 C48H50F3NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)C(F)(F)F)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C IGKGYZOULPMYBA-MZXODVADSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-(3-trifluoromethylphenylcarbonyloxy)-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phe, SID515171 202982 Y 1.01 1.01 1.01 4 7.37453125 4 7.37453125 7.29568171782042 7.29568171782042 Yes 1.01080769902379 0.0788495321795804 C47H50BrNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Br)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C LNCYONNILKLVIA-MZXODVADSA-N 2-(3-bromophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxa 202983 Y 1.01 1.01 1.01 5 7.37453125 5 7.37453125 4.19991130032807 4.19991130032807 Yes 1.75587785614043 3.17461994967193 C47H50ClNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C PYJBRDLALSKJHL-MZXODVADSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-chlorobenzoate, 2-(3-chlorophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarbox 203001 N, Y 1.01 0.343333333333333 1.01 6 5.9049375 6 5.9049375 7.41839115527928 7.41839115527928 Yes 0.795986269313632 -1.51345365527928 C47H50INO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(I)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C FEGVMDNYPJKJOR-MZXODVADSA-N 1,9-dihydroxy-2-(3-iodophenylcarbonyloxy)-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxam 203002 Y 1.01 1.01 1.01 4 6.58584374999999 4 6.58584374999999 6.7360239228206 6.7360239228206 Yes 0.977704922883094 -0.150180172820606 C47H49Cl2NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccc(Cl)c(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C DICKCIKBNFJFBF-MZXODVADSA-N 2-(3,4-dichlorophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylca 202558 Y 1.01 1.01 1.01 6 6.67818749999999 6 6.67818749999999 7.33265674814318 7.33265674814318 Yes 0.910745958712861 -0.654469248143188 C47H49F2NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccc(F)c(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C DVCZNUDRGNLDCX-MZXODVADSA-N 2-(3,4-difluorophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylca 202699 Y 1.01 1.01 1.01 6 7.22378125 6 7.22378125000001 7.73086708075222 7.73086708075222 Yes 0.934407638178812 -0.507085830752214 C49H55NO16 COc1cc(OC)cc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)OC(=O)C WWQQDEMRYJVVNM-XOVTVWCYSA-N 2-(3,5-dimethoxyphenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylc 202737 N, Y 1.01 0.41 1.01 5 6.22976339285715 5 6.22976339285715 6.65799685344627 6.65799685344627 Yes 0.935681336291491 -0.428233460589124 C50H57NO17 COc1cc(cc(OC)c1OC)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)OC(=O)C AWUOPIKPHSFTSG-PUXLEGHTSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-(3,4,5-trimethoxyphenylcarbonyloxy)-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phen 203042 Y 1.01 1.01 0.867142857142857 7 7.38163839285715 7 7.38163839285715 7.56016901568952 7.56016901568952 Yes 0.976385366191964 -0.178530622832371 C49H55NO16 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)OC(=O)C PFRDVVSCMGCVDP-XOVTVWCYSA-N 2-(2,5-dimethoxyphenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylc, Paclitaxel derivative 203043 Y 1.01 1.01 1.01 5 6.22976339285715 5 6.22976339285715 7.87983496899412 7.87983496899412 Yes 0.790595668230396 -1.65007157613697 C49H55NO16 COc1cccc(C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)OC(=O)C)c1OC CGKAEHOGUYJWCC-NHHFOAJCSA-N 2-(2,3-dimethoxyphenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylc 202935 Y 1.01 1.01 1.01 5 6.67818749999999 5 6.67818749999999 7.68729766869952 7.68729766869952 Yes 0.868730181633484 -1.00911016869953 C47H49F2NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cc(F)ccc4F)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C NJOSYGFQRNSDNR-MZXODVADSA-N 2-(2,5-difluorophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylca 202443 N, Y 1.01 0.81 1.01 5 7.91606101190477 5 7.91606101190477 6.7331891126213 6.7331891126213 Yes 1.17567780727652 1.18287189928347 C45H49NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](C(=O)c4occc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C QMHQPZQRJQLLAQ-LSUGNRHLSA-N derivatives of paclitaxel 202427 N, Y 1.01 0.41 1.01 5 5.98807142857143 5 5.98807142857143 7.12065416255876 7.12065416255876 Yes 0.840944004844023 -1.13258273398733 C47H49N3O18 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cc(cc(c4)[N+](=O)[O-])[N+](=O)[O-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C GRZNITSWVGVQHC-MZXODVADSA-N 2-(3,5-dinitrophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcar 202428 Y 1.01 1.01 1.01 5 7.7978125 5 7.7978125 6.94820715459106 6.94820715459106 Yes 1.12227691640534 0.849605345408942 C47H49Cl2NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cc(Cl)cc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C CSBOSTXUDUWTLI-MZXODVADSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3,5-dichlorobenzoate, 2-(3,5-dichlorophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylca 202541 Y 1.01 1.01 1.01 4 7.466875 4 7.466875 5.28402733418578 5.28402733418578 Yes 1.41310302308468 2.18284766581422 C47H49F2NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cc(F)cc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RQDPRCOHXFYWAK-MZXODVADSA-N 2-(3,5-difluorophenylcarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylca 202752 Y 1.01 1.01 1.01 5 6.69403125000001 5 6.69403125000001 7.7842864632982 7.7842864632982 Yes 0.859941534983509 -1.09025521329819 C48H53NO15 COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)OC(=O)C DMBXJIQNWYBLPQ-JBTWBBNCSA-N 1,9-dihydroxy-2-(3-methoxyphenylcarbonyloxy)-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-(1S,2S,3R,4S,7R,9S,10S,12R,15S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarbo 203924 Y 0.843333333333333 1.01 0.843333333333333 6 6.78790178571429 6 6.78790178571429 5.96104954315311 5.96104954315311 Yes 7.1 1.13870917135908 0.82685224256118 C43H42N2O13 CC[C@@]1(OC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(=O)OCC3=C1C=C4N(Cc5c(COC(=O)Cc6cc(OC)c(OC)c(OC)c6)c7ccccc7nc45)C3=O QKWLDZYUYUKKNG-QLKFWGTOSA-N (3,4,5-Trimethoxy-phenyl)-acetic acid (S)-4-ethyl-3,13-dioxo-11-[2-(3,4,5-trimethoxy-phenyl)-acetoxymethyl]-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester 203925 N, Y 0.843333333333333 0.676666666666667 0.843333333333333 6 5.1578125 6 5.1578125 5.15576638852755 5.15576638852755 Yes 7.118 1.00039685884081 0.00204611147244993 C36H26F2N2O9 CC[C@@]1(OC(=O)COc2ccc(F)cc2)C(=O)OCC3=C1C=C4N(Cc5cc6cc(OC(=O)COc7ccc(F)cc7)ccc6nc45)C3=O PWRDCYAXPCFLGI-BHVANESWSA-N (4-Fluoro-phenoxy)-acetic acid (S)-4-ethyl-9-[2-(4-fluoro-phenoxy)-acetoxy]-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester 203250 Y 0.843333333333333 1.01 0.843333333333333 6 5.0523125 6 5.0523125 4.53438263035885 4.53438263035885 Yes 6.814 1.11422279764691 0.51792986964115 C38H32N2O11 CC[C@@]1(OC(=O)COc2ccc(OC)cc2)C(=O)OCC3=C1C=C4N(Cc5cc6cc(OC(=O)COc7ccc(OC)cc7)ccc6nc45)C3=O LBZMFBYLHPRGOF-LHEWISCISA-N (4-Methoxy-phenoxy)-acetic acid (S)-4-ethyl-9-[2-(4-methoxy-phenoxy)-acetoxy]-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester 203509 Y 0.843333333333333 1.01 0.843333333333333 6 5.67269047619048 6 5.67269047619048 4.52601795100497 4.52601795100497 Yes 7.116 1.25335129855835 1.14667252518551 C29H24N2O8 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OC(=O)COc6ccc(OC)cc6)ccc5nc34)C2=O GSVSINGKWJQEBV-LJAQVGFWSA-N (4-Methoxy-phenoxy)-acetic acid (S)-4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester 203511 Y 0.843333333333333 1.01 0.843333333333333 6 5.93205803571428 6 5.93205803571429 4.68219964302123 4.68219964302123 Yes 7.176 1.26693829566963 1.24985839269306 C28H21FN2O7 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OC(=O)COc6ccc(F)cc6)ccc5nc34)C2=O HROBYVJPHRCSPV-NDEPHWFRSA-N (4-Fluoro-phenoxy)-acetic acid (S)-4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester 203606 Y 0.843333333333333 1.01 0.843333333333333 6 5.0008005952381 6 5.0008005952381 4.03068816323355 4.03068816323355 Yes 7.17 1.24068158902829 0.970112432004551 C32H30N2O9 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(COC(=O)Cc5cc(OC)c(OC)c(OC)c5)c6ccccc6nc34)C2=O YJUDFFMELDTHAW-YTTGMZPUSA-N (3,4,5-Trimethoxy-phenyl)-acetic acid (S)-4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-11-ylmethyl ester 203647 Y 0.843333333333333 1.01 0.843333333333333 6 6.9123892857143 6 6.9123892857143 6.70881659934031 6.70881659934031 Yes 7.892 1.03034405298753 0.203572686373994 C30H26N2O8 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(COC(=O)COc5ccc(OC)cc5)c6ccccc6nc34)C2=O MBIJVQHWSNLMPK-PMERELPUSA-N (4-Methoxy-phenoxy)-acetic acid (S)-4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-11-ylmethyl ester 203648 Y 0.843333333333333 1.01 0.843333333333333 6 5.06205 6 5.06205 4.85463561990799 4.85463561990799 Yes 7.928 1.04272501508485 0.20741438009201 C29H23FN2O7 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(COC(=O)COc5ccc(F)cc5)c6ccccc6nc34)C2=O BOINMYLONBEIKU-LJAQVGFWSA-N (4-Fluoro-phenoxy)-acetic acid (S)-4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-11-ylmethyl ester 204383 N, Y 0.237272727272727 0.328181818181818 0.100909090909091 22 3.56976507711039 22 5.14458683035715 4.16884658408678 4.1871608922926 Yes 1.2286575468898 0.957425938064545 C19H18O7 COc1ccc(\C=C\2/Oc3c(OC)c(OC)c(OC)cc3C2=O)cc1O LZMHHIWFIGTABL-ZSOIEALJSA-N (Z)-2-(3-hydroxy-4-methoxybenzylidene)-5,6,7-trimethoxybenzofuran-3(2H)-one, (Z)-3'-Hydroxy-5,6,7,4'-tetramethoxy-aurone, 2-[1-(3-Hydroxy-4-methoxy-phenyl)-meth-(Z)-ylidene]-5,6,7-trimethoxy-benzofuran-3-one 204198 Y N, Y 0.432222222222222 0.976666666666667 0.276666666666667 90 6.33739808218463 90 potent 6.771 6.24782857142857 3.42280112130503 3.52672282854606 Yes 1.77156779116785 2.72110574288251 C18H9N3O O=C1c2cccnc2c3nccc4c5ccccc5nc1c34 BTAIBIXHXSXUFN-UHFFFAOYSA-N 1,8,13-Triaza-benzo[fg]naphthacen-9-one, 9H-quinolino[4,3,2-de][1,10]phenanthrolin-9-one, Ascididemin, SID516041, ascididemin ASCIDIDEMIN 204645 Y N, Y 0.390281690140845 0.995915492957747 0.193098591549296 71 6.33986136589272 71 potent 6.90942857142857 6.35801674107143 4.62324944173081 4.62324944173081 Yes 6.94454545454545 1.37522684449645 1.73476729934062 C19H11N3O2 COc1ccc2nc3C(=O)c4cccnc4c5nccc(c2c1)c35 LSUJEFUOJJOYDR-UHFFFAOYSA-N 5-Methoxy-1,8,13-triaza-benzo[fg]naphthacen-9-one, SID519995 204682 N, Y 1.01 0.933076923076923 1.01 13 6.63614702380952 13 5.69174910714286 4.22931811335766 4.22931811335766 Yes 7.07272727272727 1.34578410859338 1.4624309937852 C19H11N3O Cc1ccc2nc3C(=O)c4cccnc4c5nccc(c2c1)c35 XQDQFRGZXXSQCO-UHFFFAOYSA-N 5-Methyl-1,8,13-triaza-benzo[fg]naphthacen-9-one 204683 N, Y 1.01 0.548461538461539 1.01 13 6.82573653846154 13 6.23307395833334 5.22114613366615 5.22114613366615 Yes 6.44909090909091 1.19381335031828 1.01192782466719 C18H8ClN3O Clc1ccc2nc3C(=O)c4cccnc4c5nccc(c2c1)c35 RDOBSVYAIZUPAY-UHFFFAOYSA-N 5-Chloro-1,8,13-triaza-benzo[fg]naphthacen-9-one 204268 Y Y 0.393561643835616 1.01 0.188082191780822 73 6.18224574975538 73 mild 6.107375 6.15750334821429 5.24269300376849 5.24269300376849 Yes 1.17449244954611 0.914810344445796 C19H11N3O2 COc1ccnc2c3nccc4c5ccccc5nc(C(=O)c12)c34 NPMBMAQAWUDHLX-UHFFFAOYSA-N 10-Methoxy-1,8,13-triaza-benzo[fg]naphthacen-9-one, SID519996 203665 N, Y 1.01 0.856153846153846 1.01 13 6.74460374313187 13 6.07482254464286 5.27734257652034 5.27734257652034 Yes 7.34363636363636 1.15111392837574 0.79747996812252 C20H14N4O CN(C)c1ccc2nc3C(=O)c4cccnc4c5nccc(c2c1)c35 YJPSFNBCJFAVCP-UHFFFAOYSA-N 5-Dimethylamino-1,8,13-triaza-benzo[fg]naphthacen-9-one 204243 Y N, Y 0.393561643835616 0.982602739726027 0.188082191780822 73 6.3097943509244 73 potent 6.943125 6.34740208333334 4.82958788866597 4.82958788866597 Yes 1.31427406015933 1.51781419466737 C18H8BrN3O Brc1ccc2c(c1)nc3C(=O)c4cccnc4c5nccc2c35 CPXBDTZAJSRIKJ-UHFFFAOYSA-N 6-Bromo-1,8,13-triaza-benzo[fg]naphthacen-9-one, SID509166 204382 Y Y 0.393561643835616 1.01 0.188082191780822 73 6.60933608872352 73 potent 7.3085 6.39307395833334 5.14683285567864 5.14683285567864 Yes 6.87818181818182 1.2421374731996 1.2462411026547 C18H8BrN3O Brc1ccc2nc3C(=O)c4cccnc4c5nccc(c2c1)c35 IEMDEAMHQYKMCM-UHFFFAOYSA-N 5-Bromo-1,8,13-triaza-benzo[fg]naphthacen-9-one, SID518508 204620 Y 0.41 1.01 0.61 5 6.887 5 6.887 7.29463736717438 7.29463736717438 Yes 7.5 0.944118213605965 -0.407637367174381 C20H19NO3 COc1cc(\C=C/c2ccc3ncccc3c2)cc(OC)c1OC PNNBXBNYOZPREH-SREVYHEPSA-N 6-[(Z)-2-(3,4,5-Trimethoxy-phenyl)-vinyl]-quinoline 559106 N, Y 0.873636363636364 0.237272727272727 0.328181818181818 22 7.7621875 22 7.7621875 3.83421750701792 3.75151643441869 Yes 2.06907996691284 4.01067106558131 C41H67NO15 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C LQCLVBQBTUVCEQ-QTFUVMRISA-N Acetic acid 14-(3-acetoxy-4-dimethylamino-6-methyl-tetrahydro-pyran-2-yloxy)-12-(5-acetoxy-4-methoxy-6-methyl-tetrahydro-pyran-2-yloxy)-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxa-spiro[2.13]hexadec-6-yl ester, TROLEANDOMYCIN, TROLEANDOMYCINE, Triactyloleandomycin, Troleandomycin, troleandomycin TROLEANDOMYCIN 206804 N, Y 0.919090909090909 0.737272727272727 0.737272727272727 11 5.25652029220779 11 5.28146205357143 5.02434552812552 4.87777827452451 Yes 1.08275976404161 0.403683779046919 C43H54N2O13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)Nc6ccccc6)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C MPEFNICYZITKCK-DGZIGSSISA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-phenylurea-pentanoate, Endothelin derivative 205986 Y 0.76 1.01 0.26 4 5.26191145833333 4 5.26191145833333 6.22700258592898 6.22700258592898 Yes 0.845015139422546 -0.96509112759565 C31H45N3O8 CO[C@H]1C[C@H](C)CC2=C(NC(C)C)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]1O)\C)\C)C2=O RGAOSQUHTSMGRI-KWZUPCEHSA-N Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-19-isopropylamino-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 206555 N, Y 0.895714285714286 0.61 0.524285714285714 35 6.55380375 35 6.78880592105263 4.65966344397843 4.83997501687077 Yes 1.40265309167688 1.94883090418186 C28H39N3O8 CO[C@H]1C[C@H](C)CC2=C(N)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]1O)\C)\C)C2=O XYFFWTYOFPSZRM-TWNAANEASA-N (8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, 17-amino-17-demethoxygeldanamycin, 17-desmethoxy-17-aminogeldanamycin, Carbamic acid (4E,6Z)-(13S,14S,17R,19S)-19-amino-13-(S)-hydroxy-8,14-dimethoxy-4,12,16-trimethyl-10-(R)-methyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 206656 Y 1.01 1.01 0.51 2 6.61947708333333 2 6.61947708333333 5.45123051194476 5.45123051194476 Yes 1.21430878199495 1.16824657138857 C29H43N3O8 CNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(/C)\[C@H](OC(=O)N)[C@H](CC\C=C(/C)\C(=O)NC(=CC1=O)C2=O)OC VVFJZXCLKVHPIC-RMOORUFJSA-N Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-methylamino-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl ester 206527 Y 1.01 1.01 0.676666666666667 3 6.63350208333333 3 6.63350208333333 5.12376614788301 5.12376614788301 Yes 1.29465355987687 1.50973593545032 C31H45N3O9 CO[C@H]1C[C@H](C)CC2=C(N3CC(O)C3)C(=O)C=C(NC(=O)\C(=C\CC[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O NGCGECWLXHPXNZ-UYCXGWHHSA-N Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-19-(3-hydroxy-azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl ester 205983 N, Y 0.81 0.81 0.41 5 6.346845 5 6.346845 4.16990578217986 4.16990578217986 Yes 1.52205956957668 2.17693921782014 C28H41N3O8 CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(=C\CC[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O BWIOMHAXXZMSCJ-ASRNUXTOSA-N Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl ester 206368 Y 0.81 1.01 0.41 5 6.36305333333333 5 6.36305333333333 5.21882477838833 5.21882477838833 Yes 1.21925023420663 1.144228554945 C31H45N3O8 CO[C@H]1CC\C=C(/C)\C(=O)NC2=CC(=O)C(=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(/C)\[C@@H]1OC(=O)N)C2=O)N3CCC3 UXXKEYRIOQRMLU-FOZRHDSQSA-N Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-19-azetidin-1-yl-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl ester 207012 Y 0.787777777777778 1.01 0.343333333333333 9 6.53424027777778 9 6.41242708333333 5.77554598269931 5.75547271112322 Yes 1.11414429451476 0.65695437221011 C31H43N3O8 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]1O)\C)\C)C2=O XTSRYUAHCOQDSE-ZOMYCCNSSA-N (8S,9S,12S,13R,14S,16R)-19-(azetidin-1-yl)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, Carbamic acid (4E,6Z)-(13S,14S,17R,19S)-19-azetidin-1-yl-13-(S)-hydroxy-8,14-dimethoxy-4,12,16-trimethyl-10-(R)-methyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester, Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-azetidin-1-yl-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 206589 Y 1.01 1.01 0.51 2 6.22530520833333 2 6.22530520833333 5.18202165162467 5.18202165162467 Yes 1.20132751787742 1.04328355670866 C31H43N3O8 CO[C@H]1C[C@H](C)CC2=C(C3CCN3)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]1O)\C)\C)C2=O DCQPVQNXGGXXQQ-JTDWFFLCSA-N Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-19-azetidin-2-yl-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 207460 Y 1.01 1.01 0.343333333333333 3 6.48822916666667 3 6.41242708333333 5.72743353342454 6.17620878226538 Yes 1.0382464889701 0.236218301067949 C31H41N3O8 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)C1=O)\C)\C)C2=O CQDVTGAMZBRXKE-HNYPHCQOSA-N (8S,9S,12S,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate, Carbamic acid (4E,6Z,10E)-(8S,9S,12S,14S,16R)-19-azetidin-1-yl-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 207268 Y 0.898888888888889 1.01 0.898888888888889 9 8.2314642857143 9 8.2314642857143 6.50967447225 7.19022222222222 Yes 1.14481361372587 1.04124206349208 C43H53NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C NAQAXPAMMSCFTM-DGZIGSSISA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-phenylcarboxamidopentanoate 207269 Y 0.885 1.01 0.885 8 8.26264732142858 8 8.26264732142858 6.00585885611473 5.76185094503426 Yes 1.43402656546497 2.50079637639432 C43H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)Oc6ccccc6)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C ZYZQXIUUNYVVMI-DGZIGSSISA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-phenoxy-carboxamidopentanoate 207392 Y 0.898888888888889 1.01 0.898888888888889 9 7.77989732142858 9 7.77989732142858 7.01010426163594 7.83948983392315 Yes 0.992398419571041 -0.0595925124945698 C41H57NO14 CC(C)COC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](O)C(=C1C)C2(C)C)C(C)(C)C KKLHKXVCPLLMAN-UYWLBBHKSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-iso-butoxy-carboxamidopentanoate 207473 N, Y 0.885 0.76 0.885 8 5.12023214285714 8 5.12023214285714 7.00714395797126 8.26454730791649 Yes 0.619541754931035 -3.14431516505935 C43H61NO14 CCCCCCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](O)C(=C1C)C2(C)C)C(C)(C)C SMQQTEJHSAQBSW-DGZIGSSISA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-hexyloxy-carboxamidopentanoate 207562 Y 0.898888888888889 1.01 0.898888888888889 9 8.25251785714288 9 8.25251785714288 6.04772248774292 7.38103572636656 Yes 1.11807043931019 0.871482130776321 C42H59NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C MSUVZFOJWKQQCH-KMRMXSRISA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-tert-butylmethyl-carboxamidopentanoate 206543 Y 0.898888888888889 1.01 0.898888888888889 9 5.44972420634921 9 5.41941071428572 6.12731670817588 6.69642891842603 Yes 0.809298624730198 -1.27701820414031 C41H58N2O13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C SDZWAWZTGFFXPX-DXEPEHEDSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-tert-butyl-amine-carboxamidopentanoate 206715 Y 0.898888888888889 1.01 0.898888888888889 9 8.04004464285714 9 8.04004464285714 6.86434224989067 8.47990650058982 Yes 0.948128925984964 -0.43986185773268 C42H59NO14 CCC(C)(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](O)C(=C1C)C2(C)C)C(C)(C)C QBSCHFAANQJWIP-XQOUEHFMSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-tert-amyloxy-carboxamidopentanoate 207521 N, Y 0.898888888888889 0.676666666666667 0.898888888888889 9 6.60807589285714 9 6.60807589285714 6.91288204252982 8.7750060002366 Yes 0.753056566876304 -2.16693010737946 C41H57NO14 CCCCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](O)C(=C1C)C2(C)C)C(C)(C)C FWLUMSIJFGNBMQ-UYWLBBHKSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-butoxy-carboxamidopentanoate 207522 Y 0.898888888888889 1.01 0.898888888888889 9 8.3956830357143 9 8.3956830357143 6.91968391549518 8.12386210460458 Yes 1.03345956979694 0.271820931109721 C41H57NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C BRBIRJIPICCGCR-DXEPEHEDSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-tert-butyloxy-carboxamidopentanoate 207365 N, Y 0.885 0.51 0.885 8 8.31324553571431 8 8.31324553571431 6.1637394215025 6.72223575212434 Yes 1.23667866499433 1.59100978358997 C41H57NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)(C)C)C(C)(C)C)C(=C([C@@H](O)C3=O)C5(C)C)C QLPYSCVNVSFKFS-DXEPEHEDSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-4,4-dimethyl-3-tert-butyl-carboxamidopentanoate 210075 N, Y 1.01 0.93 0.45 25 5.49215178571429 25 5.49215178571429 8.45329178407122 8.5200269391707 Yes 8.564 0.644616715994665 -3.02787515345641 C43H59NO15 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C FZKDZYMJFJHGJQ-LYEXFJIESA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 10-Acetyl-3'-(2-methylpropyl) docetaxel 210719 Y 1.01 1.01 0.373636363636364 11 5.97543750000001 11 5.97543750000001 9.01177988929437 9.01177988929437 Yes 9.1675 0.66306962369316 -3.03634238929436 C44H61NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C JTFSQGOZNMBTHL-YIFABKNJSA-N 3'-Dephenyl-3'-(2-methylpropyl)-10-n-propanoyldocetaxel, SB-T-1103 210320 N, Y 0.96 0.56 0.46 20 5.97543750000001 20 5.97543750000001 9.25936212166925 9.25936212166925 Yes 9.612 0.645340080826516 -3.28392462166924 C44H59NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C PZOIEGMACMYQQY-YIFABKNJSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhex-4-enoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 12-ethylcarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-5-methyl-3-butyloxycarboxamido-4-hexenoate, 3'-Dephenyl-3'-(2-methyl-2-propenyl)-10-n-propanoyl-docetaxel, SB-T-1213 210339 N, Y 0.96 0.626666666666667 0.36 60 5.97543750000001 60 5.97543750000001 8.33286040533791 7.950875 Yes 0.751544641313064 -1.97543749999999 C45H59NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C6CC6)C(=C1C)C2(C)C)OC(=O)C)C WPPTYUSIXLFOKZ-BYOOWSCBSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhex-4-enoyl]oxy}-12-(cyclopropanecarbonyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 10-(Cyclopropylcarbonyl)-3'-Dephenyl-3'-(2-methyl-2-propenyl)docetaxel, 3-dephenyl-3-(2-methyl-1-propenyl)-10-(cyclopropanecarbonyl)docetaxel, SB-T-1214 210673 N, Y 0.565555555555556 0.454444444444444 0.787777777777778 9 5.85440612213181 9 5.85440612213181 5.07271856570091 5.07271856570091 Yes 1.15409637777192 0.781687556430898 C22H39O7PSe CCOP(=O)(CC[Se][C@@H]1CC(=O)O[C@@H](C)CCC\C=C\[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O)OCC SVODLVHGASURPP-UGIPEQGYSA-N [2-(2,4-Dihydroxy-9-methyl-7-oxo-2,3,3a,4,5,6,7,9,10,11,12,14a-dodecahydro-1H-8-oxa-cyclopentacyclotridecen-5-ylselanyl)-ethyl]-phosphonic acid diethyl ester 212694 Y 1.01 1.01 1.01 2 5.30372857142857 2 5.30372857142857 5.16208118382456 5.16208118382456 Yes 1.02743997673804 0.14164738760401 C22H18N2O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(C=O)c5cc(OC)ccc5nc34)C2=O FQJGWKURACUHSX-QFIPXVFZSA-N (S)-4-Ethyl-4-hydroxy-9-methoxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde, 4-Ethyl-4-hydroxy-9-methoxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde 212827 Y 1.01 1.01 0.76 4 6.03958035714286 4 6.03958035714286 5.8576244400906 5.8576244400906 Yes 7.0575 1.03106309032155 0.18195591705226 C21H16N2O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(C=O)c5ccccc5nc34)C2=O XKIDBQHJMYSFPX-NRFANRHFSA-N (S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde, 4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbaldehyde 212890 Y 1.01 1.01 1.01 2 6.10807291666667 2 6.10807291666667 4.69981923480624 4.69981923480624 Yes 1.29963996730578 1.40825368186043 C22H17N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(C#N)c5cc(OC)ccc5nc34)C2=O GQZZNTHTFLEHKH-QFIPXVFZSA-N (S)-4-Ethyl-4-hydroxy-9-methoxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbonitrile, 4-Ethyl-4-hydroxy-9-methoxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbonitrile 212855 Y 0.51 1.01 0.26 8 7.09986049107143 8 7.15775 3.96113090366785 3.96113090366785 Yes 1.80699658104513 3.19661909633215 C21H15N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(C#N)c5ccccc5nc34)C2=O RWZOOCHSKDRROT-NRFANRHFSA-N (S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbonitrile, 4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-11-carbonitrile 212895 Y 1.01 1.01 1.01 1 7.0305625 1 7.0305625 6.63205937408127 6.63205937408127 Yes 1.06008738816123 0.39850312591873 C25H24N2O6 CCOC(=O)CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccccc15)[C@@](O)(CC)C(=O)OC4 PLSMRQXVNAASRW-VWLOTQADSA-N 3-(4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-11-yl)-propionic acid ethyl ester 213175 Y 1.01 1.01 1.01 2 6.22526875 2 6.22526875 5.92875733516458 5.92875733516458 Yes 1.05001240531076 0.29651141483542 C44H57BF2N6O9 CO[C@H]1C[C@H](C)CC2=C(NCCNC(=O)CCC3=N\C(=C/c4c(C)cc(C)n4B(F)F)\C=C3)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]1O)\C)\C)C2=O KBOOUZYJWXLOCT-CFXBIRPOSA-N GM-BODIPY 212941 Y 1.01 1.01 1.01 2 5.78693482142857 2 5.78693482142857 5.64887883416442 5.64887883416442 Yes 1.02443953770599 0.13805598726415 C55H62N4O14S CO[C@H]1C[C@H](C)CC2=C(NCCCCCCO\C(=N/c3ccc(C4=C5C=CC(=O)C=C5Oc6cc(O)ccc46)c(c3)C(=O)O)\S)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]1O)\C)\C)C2=O ZVMOVQYUSSJGCR-HRWOZAGQSA-N GM-FITC 212936 Y 0.76 1.01 0.76 4 7.91514285714287 4 7.91514285714287 7.17360176910402 7.17360176910402 Yes 1.10337081871935 0.741541088038852 C45H53NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)C6CCC6)c7ccccc7)C(=C1C5(C)C)C XPNOVMCDWZCYMO-KONNWJLGSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-cyclobutylcarboxamido-2-hydroxy-3-phenylpropanoate 212121 N, Y 0.51 0.51 1.01 2 5.84746875 2 5.84746875 5.4613216237849 5.4613216237849 Yes 1.07070580215114 0.3861471262151 C44H48O15 CC(=O)O[C@H]1C[C@H](OC(=O)\C=C\c2ccccc2)C(=C)[C@H]3[C@H](OC(=O)C)[C@@H]4CC(=O)[C@@]5(C)OC[C@]4(C)[C@@]5(O)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]13COC(=O)c6ccccc6 QSCIDKJZGZYKSP-KCCIQLONSA-N 2-hydroxy-1,15-dimethyl-3,4,6,11-tetra(methylcarbonyloxy)-9-methylene-14-oxo-5-phenylcarbonyloxymethyl-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-8-yl 3-phenyl-(E)-2-propenoate 212189 N, Y 0.51 0.51 1.01 2 6.51533928571429 2 6.51533928571429 6.34915163005781 6.34915163005781 Yes 1.02617478134712 0.16618765565648 C45H49NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C TYLVGQKNNUHXIP-KONNWJLGSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate 212580 Y 0.51 1.01 1.01 2 7.90809375 2 7.90809375 4.09391475492266 4.09391475492266 Yes 1.93167035060782 3.81417899507734 C46H57NO14 CN(C)C(CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@H]3[C@@](C)([C@H](C[C@@H]4OC[C@@]34OC(=O)C)OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)c5ccccc5)C(=C1C)C2(C)C)c6ccccc6 QSFNPGPZKAEJTK-VXANBBDSSA-N 1-hydroxy-10,14,17,17-tetramethyl-2,4,9,11-tetra(methylcarbonyloxy)-12-phenylcarbonyloxy-(3R,9S)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-dimethylamino-3-phenylpropanoate 212259 N, Y 0.676666666666667 0.343333333333333 1.01 3 5.80314732142857 3 5.80314732142857 5.67639083536993 5.67639083536993 Yes 1.02233047190282 0.12675648605864 C26H36O9 CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)CC[C@H](O)C(=C)[C@H]2[C@H](OC(=O)C)[C@]3(O)CC(=O)C(=C1C3(C)C)C HMVNDOFAGCGZSA-OPHIHEFFSA-N Acetic acid (1S,2S,3R,5S,8R,9R,10R)-2,9-diacetoxy-1,5-dihydroxy-8,12,15,15-tetramethyl-4-methylene-13-oxo-tricyclo[9.3.1.0*3,8*]pentadec-11-en-10-yl ester, triacetyl-5-decinnamoyltaxicin I 212233 Y 0.51 1.01 1.01 2 5.366625 2 5.366625 4.58146659443647 4.58146659443647 Yes 1.17137708840156 0.78515840556353 C28H40O10 CC(=O)O[C@H]1C[C@H]2[C@@H](O)[C@@H]3C(=C)[C@@H](O)C[C@H](OC(=O)C)[C@@]3(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C(=C1C)C2(C)C BACKFCRAHXFXCH-LNLYLEBQSA-N Acetic acid (1R,2R,3R,5S,7S,8S,9R,10R,13S)-7,9,13-triacetoxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0*3,8*]pentadec-11-en-10-yl ester 1384100 N, Y 0.51 0.51 1.01 2 6.51533928571429 2 6.51533928571429 6.61115163005781 6.61115163005781 Yes 0.985507465309386 -0.0958123443435195 C45H49NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C TYLVGQKNNUHXIP-SEWFTMAUSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-phenyl-3-phenylcarboxamidopropanoate 212266 Y 0.51 1.01 1.01 2 7.80787351190477 2 7.80787351190477 5.78224757008529 5.78224757008529 Yes 1.35031809296771 2.02562594181948 C44H53NO14 CCCC(=O)NC([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 SXPIMOCRRJUHJY-HGKICXJESA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-pentylcarboxamido-3-phenylpropanoate 212268 Y 0.51 1.01 1.01 2 6.0974375 2 6.0974375 7.77856972410996 7.77856972410996 Yes 0.783876434391373 -1.68113222410996 C46H57NO14 CCCCCC(=O)NC([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 BEHTXUBGUDGCNQ-JKKOVAIHSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-pentylcarboxamido-3-phenylpropanoate 211900 N, Y 0.51 0.51 1.01 2 8.00886160714287 2 8.00886160714287 6.65961537026266 6.65961537026266 Yes 1.20260122572619 1.34924623688021 C43H51NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)C(NC(=O)C6CCC6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C DWBVCWJRJDDDTP-HEYLCHSHSA-N 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-cyclobutylcarboxamido-2-hydroxy-3-phenylpropanoate 212379 Y N, Y 0.318823529411765 0.951176470588235 0.0835294117647059 68 7.6709303378823 68 potent 7.52325 6.980096875 5.95882426525443 5.95882426525443 Yes 1.17138827464682 1.02127260974557 C26H30N2O5Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(O)cc5c4[Si](C)(C)C(C)(C)C)C2=O XUSKJHCMMWAAHV-SANMLTNESA-N 11-(tert-Butyl-dimethyl-silanyl)-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, SID582483 212380 Y 1.01 1.01 1.01 4 6.43635466549296 4 6.01572083333333 4.76848953681844 4.76848953681844 Yes 1.26155689068515 1.24723129651489 C25H27ClN2O4Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4[Si](C)(C)CCCCl)C2=O LKFBKMRIVDBNNI-VWLOTQADSA-N 11-[(3-Chloro-propyl)-dimethyl-silanyl]-4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 212332 N, Y 1.01 0.76 1.01 4 6.03461733969156 4 5.98768323863636 4.89376803040654 4.89376803040654 Yes 1.22353229687901 1.09391520822982 C25H27ClN2O5Si CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(O)cc5c4[Si](C)(C)CCCCl)C2=O INFGLPIGSZYNSH-VWLOTQADSA-N 11-[(3-Chloro-propyl)-dimethyl-silanyl]-4-ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 214533 Y 0.76 1.01 0.26 4 5.90832589285714 4 5.52328125 7.02218694663306 7.31876331410215 Yes 8.13 0.754674118147457 -1.79548206410215 C23H19ClN2O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CCl)c5cc6OCCOc6cc5nc34)C2=O WJHZRWBKASGXFE-QHCPKHFHSA-N 15-chloromethyl-8-ethyl-8-hydroxy-(8S)-2,3,8,9,12,14-hexahydro-11H-[1,4]dioxino[2,3-g]pyrano[3',4':6,7]indolizino[1,2-b]quinoline-9,12-dione 217011 N, Y 1.01 0.51 0.76 4 4.76574040178571 4 4.98249285714286 3.40753863572057 2.86368313615528 Yes 1.73988972251736 2.11880972098758 C19H24N4O4 CC1CN1C2=CC(=O)c3c(cc(C(=O)NCCN4CCOCC4)n3C)C2=O BCMYVMAUWJBGTG-UHFFFAOYSA-N 1-Methyl-5-(2-methyl-aziridin-1-yl)-4,7-dioxo-4,7-dihydro-1H-indole-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide 217027 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.03884672619048 3 5.03884672619048 3.45934085019734 3.45934085019734 Yes 1.45659157174496 1.57950587599314 C16H18N2O4 CC1CN1C2=CC(=O)c3c(C2=O)c(CO)c(\C=C\CO)n3C NVJLIVVYIFWQNP-ONEGZZNKSA-N 3-Hydroxymethyl-2-((E)-3-hydroxy-propenyl)-1-methyl-5-(2-methyl-aziridin-1-yl)-1H-indole-4,7-dione 217367 N, Y 0.548461538461539 0.779230769230769 0.240769230769231 13 5.12827239010989 13 5.69642423469388 6.68270595407417 6.91155268757588 Yes 7.11837079554907 0.824188788278168 -1.215128452882 C17H12N2OS Cc1cnc2nc(cc(O)c2c1)c3csc4ccccc34 XLNXZYPNNSVUMH-UHFFFAOYSA-N 2-(3-benzo[b]thienyl)naphthyridin-4-one, 2-Benzo[b]thiophen-3-yl-6-methyl-1H-[1,8]naphthyridin-4-one 217945 Y N, Y 0.343333333333333 0.629047619047619 0.105238095238095 63 5.69717575821996 63 potent 7.1615 7.03420483630952 5.34863769944615 4.8692410541607 Yes 1.44462037472942 2.16496378214882 C17H12N2OS Cc1ccc2c(O)cc(nc2n1)c3csc4ccccc34 GINJZDYIUXFIFH-UHFFFAOYSA-N 2-Benzo[b]thiophen-3-yl-7-methyl-1H-[1,8]naphthyridin-4-one, SID529169 216640 N, Y 0.61 0.71 0.31 10 5.90132156994048 10 6.07844740823413 6.09200618204852 5.74459802637442 Yes 6.51143937264017 1.05811535991325 0.333849381859705 C18H14N2OS Cc1cc(C)c2c(O)cc(nc2n1)c3csc4ccccc34 LNJGHLBFPLFJBD-UHFFFAOYSA-N 2-Benzo[b]thiophen-3-yl-5,7-dimethyl-1H-[1,8]naphthyridin-4-one 216645 N, Y 0.61 0.91 0.31 10 5.63579235119048 10 6.41603487103175 6.70555098791395 6.87491352549675 Yes 6.82525749891599 0.933253174347113 -0.458878654465005 C17H12N2OS Cc1ccnc2nc(cc(O)c12)c3csc4ccccc34 ULKRWCRZHRHCHT-UHFFFAOYSA-N 2-Benzo[b]thiophen-3-yl-5-methyl-1H-[1,8]naphthyridin-4-one 218855 Y 1.01 1.01 1.01 9 5.27425 9 5.27425 6.57455875267911 6.57455875267911 Yes 0.802221137327393 -1.30030875267911 C21H24O5 CCOC1=CC=CC(=CC1=O)C2CCc3cc(OC)c(OC)c(OC)c23 MLNFTJJAUJRVBN-UHFFFAOYSA-N 2-Ethoxy-6-(5,6,7-trimethoxy-indan-1-yl)-cyclohepta-2,4,6-trienone 218857 N, Y 1.01 0.76 1.01 12 4.81530524553571 12 5.17942782738096 5.25473577653824 5.96835730399539 Yes 0.867814637021429 -0.788929476614434 C20H22O5 COC1=CC=CC(=CC1=O)C2CCc3cc(OC)c(OC)c(OC)c23 XWPVVMRAVJEOQE-UHFFFAOYSA-N 2-Methoxy-6-(5,6,7-trimethoxy-indan-1-yl)-cyclohepta-2,4,6-trienone 218883 Y 1.01 1.01 1.01 9 6.21297857142857 9 6.21297857142857 5.70519269531997 5.70519269531997 Yes 1.08900415870706 0.5077858761086 C19H19BrO4 COc1cc2CCC(C3=CC(=O)C(=CC=C3)Br)c2c(OC)c1OC BOZGJNALOLSZHH-UHFFFAOYSA-N 2-Bromo-6-(5,6,7-trimethoxy-indan-1-yl)-cyclohepta-2,4,6-trienone 218769 N, Y 1.01 0.843333333333333 1.01 12 5.75468824404762 12 6.35920486111111 5.55364405963475 5.76952253435896 Yes 1.10220643445631 0.58968232675215 C19H22O5 COc1ccc(cc1O)C2CCc3cc(OC)c(OC)c(OC)c23 QYUAUFKQRRPTIK-UHFFFAOYSA-N 2-Methoxy-5-(5,6,7-trimethoxy-indan-1-yl)-phenol 218800 N, Y 1.01 0.76 1.01 12 5.03095520833333 12 5.99833611111111 4.59405913548538 4.39650927746533 Yes 1.36434060127112 1.60182683364578 C19H22O5 COc1cc(ccc1O)C2CCc3cc(OC)c(OC)c(OC)c23 HKQHXOBJCJITRA-UHFFFAOYSA-N 2-Methoxy-4-(5,6,7-trimethoxy-indan-1-yl)-phenol 220267 N, Y 0.61 0.41 0.81 5 4.52776428571429 5 5.58203571428571 4.12269269439345 3.8968498577887 Yes 1.43244823844799 1.68518585649701 C15H13N3O3S COC(=O)Nc1nc2ccc(cc2n1C)C(=O)c3cccs3 OYPGBNBYUKKJPZ-UHFFFAOYSA-N Nocodozole, [1-Methyl-6-(thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester NOCODOZOLE 220496 N, Y 0.76 0.51 1.01 4 3.80450837053571 4 4.94234598214286 4.42395866384918 4.3631286247057 Yes 1.13275275777052 0.57921735743716 C15H13N3O3S COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cc(C)cs3 MBSDIXMTADRDJR-UHFFFAOYSA-N [5-(4-Methyl-thiophene-2-carbonyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester 219678 N, Y 0.843333333333333 0.676666666666667 0.176666666666667 6 5.44151041666667 6 5.234109375 4.80588235612954 4.72179983103551 Yes 1.10849878484835 0.51230954396449 C24H27N7O5 Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4CCCCc34)cnc2n1 NUNLGRUYHXNVGH-UHFFFAOYSA-N 2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-5,6,7,8-tetrahydro-naphthalene-1-carbonyl}-amino)-pentanedioic acid 219657 N, Y 0.373636363636364 0.919090909090909 0.100909090909091 11 7.62634659090909 11 7.826375 5.39777276970083 5.39777276970083 Yes 1.4499267260622 2.42860223029917 C26H27N7O5 CN(Cc1cnc2nc(N)nc(N)c2c1C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4ccccc34 FUEOTVYXJAUQJI-UHFFFAOYSA-N 2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-methyl-amino]-naphthalene-1-carbonyl}-amino)-pentanedioic acid 220380 N, Y 0.81 0.81 0.21 5 7.4149625 5 7.826375 4.47501692389221 4.47501692389221 Yes 1.7489040003882 3.35135807610779 C25H25N7O5 CN(Cc1cnc2nc(N)nc(N)c2c1)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4ccccc34 ZIKICSUHCKDDBA-UHFFFAOYSA-N 2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmethyl)-methyl-amino]-naphthalene-1-carbonyl}-amino)-pentanedioic acid 220381 N, Y 0.81 0.81 0.21 5 5.3678125 5 5.3678125 2.90910402586292 2.90910402586292 Yes 1.84517722717315 2.45870847413708 C23H22N8O5 Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4ccccc34)cnc2n1 NXSOQESYOFTIRJ-UHFFFAOYSA-N 2-({4-[(2,4-Diamino-pteridin-6-ylmethyl)-amino]-naphthalene-1-carbonyl}-amino)-pentanedioic acid 220383 N, Y 0.41 0.71 0.11 10 6.16315625 10 6.16315625 4.84581078096325 4.84581078096325 Yes 1.27185243679178 1.31734546903675 C25H25N7O5 Cc1c(CNc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)c3ccccc23)cnc4nc(N)nc(N)c14 VOXNCVSPECDEHH-UHFFFAOYSA-N 2-({4-[(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-naphthalene-1-carbonyl}-amino)-pentanedioic acid 220544 N, Y 0.81 0.81 0.21 5 5.3678125 5 5.3678125 3.54573701215357 3.54573701215357 Yes 1.51387778664943 1.82207548784643 C24H23N7O5 Nc1nc(N)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)c4ccccc34)cnc2n1 ZWIUDBCRBSGGNP-UHFFFAOYSA-N 2-({4-[(2,4-Diamino-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-naphthalene-1-carbonyl}-amino)-pentanedioic acid 425100 Y N, Y 0.451666666666667 0.951666666666667 0.31 120 7.15723333333333 120 potent 7.168 7.06033333333334 4.84675779399152 5.77041416076196 Yes 1.22354013709149 1.28991917257138 C36H45BrN4O6 C[C@H]1C[C@@H](C)\C=C(/C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 GQWYWHOHRVVHAP-DHKPLNAMSA-N 7-(2-Bromo-1H-indol-3-ylmethyl)-4-(4-hydroxy-phenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triaza-cyclononadec-15-ene-2,6,9,12-tetraone, Jasplakinolide, SID486578, jaspamide, jasplakinolide JASPAMIDE 445097 N, Y 1.01 0.343333333333333 0.676666666666667 3 8.10673958333333 3 8.10673958333333 4.47110876105187 4.47110876105187 Yes 1.81313853376856 3.63563082228146 C40H48N6O10 COc1ccc(C[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]3Cc4ccc(O)c(Oc5ccc(cc5)[C@H](O)[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)c4)cc1 TWOWSRSKGJSZHZ-VRHDFFKNSA-N Bouvardin, bouvardin BOUVARDIN 228845 Y 1.01 1.01 1.01 2 5.864625 2 5.864625 5.93112599919395 5.93112599919395 Yes 0.98878779523433 -0.0665009991939494 C19H22N2O5 COc1ccc(cc1N)C2=NCC(O2)c3cc(OC)c(OC)c(OC)c3 CDLJULDMUOQSLR-UHFFFAOYSA-N 2-Methoxy-5-[5-(3,4,5-trimethoxy-phenyl)-4,5-dihydro-oxazol-2-yl]-phenylamine 229358 N, Y 1.01 0.51 1.01 2 6.48679017857143 2 6.48679017857143 6.19780839410939 6.19780839410939 Yes 1.04662644697708 0.28898178446204 C23H27N3O7 COc1cc(cc(OC)c1OC)C2OC(=NN2C(=O)COC(=O)C)c3ccc(cc3)N(C)C KGIKWSILRPTILS-UHFFFAOYSA-N Acetic acid 2-[5-(4-dimethylamino-phenyl)-2-(3,4,5-trimethoxy-phenyl)-[1,3,4]oxadiazol-3-yl]-2-oxo-ethyl ester 230488 N, Y 0.76 0.76 0.26 4 4.90165364583333 4 5.0210625 4.10426391406811 4.21905007875221 Yes 1.19009312671752 0.80201242124779 C31H38N2O11 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4CC(NCCN)C5OC(C)OCC5O4)c6cc7OCOc7cc26 BGXOOSKEEHRAOD-GKYGASGCSA-N (5R,5aR,8aR,9S)-9-[8-(2-Amino-ethylamino)-2-methyl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yloxy]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 230358 N, Y 0.76 0.26 0.26 4 5.97468854166667 4 5.85280520833334 3.09907551220061 3.1589786850164 Yes 1.85275235825244 2.69382652331694 C27H32N2O10 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4CC(N)C(O)C(CN)O4)c5cc6OCOc6cc25 SKAOXLBYYZRFCQ-YRUDUTBWSA-N (5R,5aR,8aR,9S)-9-(4-Amino-6-aminomethyl-5-hydroxy-tetrahydro-pyran-2-yloxy)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 230255 N, Y 0.61 0.21 0.21 10 5.42810135416667 10 5.226703125 5.49235527548398 5.33209354008813 Yes 0.980234702505541 -0.105390415088127 C31H37NO11 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC4CC(C5OC(C)OCC5O4)N(C)C)c6cc7OCOc7cc26 LSQGPRDBDMICOH-GKYGASGCSA-N (5R,5aR,8aR,9S)-9-(8-Dimethylamino-2-methyl-hexahydro-pyrano[3,2-d][1,3]dioxin-6-yloxy)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 231200 Y 0.51 1.01 1.01 6 5.9733671875 6 5.9733671875 4.439511897331 4.439511897331 Yes 1.34550088515162 1.533855290169 C19H19N3O2 COc1cccc(c1)c2nc(O)c3cc(ccc3n2)N4CCCC4 FBZYXJFSSUBCKL-UHFFFAOYSA-N 2-(3-Methoxy-phenyl)-6-pyrrolidin-1-yl-3H-quinazolin-4-one 1359263 N, Y 1.01 0.743333333333333 1.01 15 5.68865625 15 5.68865625 4.96995549739572 4.96995549739572 Yes 1.14460909217012 0.718700752604279 C26H43NO7 CC1O[C@H](C[C@@H](O)[C@@H]1O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@@H](C[N+](=O)[O-])CC[C@]45O)C2 XDRNASYUVVKVMX-RJGKCYPRSA-N 6-(14-Hydroxy-10,13-dimethyl-17-nitromethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yloxy)-2-methyl-tetrahydro-pyran-3,4-diol 1359426 Y 1.01 1.01 1.01 15 7.32833125 15 7.32833125000001 5.39734270709175 5.39734270709175 Yes 1.35776652469577 1.93098854290826 C27H45NO8 CC1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@@H](CC[N+](=O)[O-])CC[C@]45O)C2)C(O)[C@@H](O)[C@H]1O QRGJTLPIYAQSBZ-HELDTOACSA-N 2-[14-Hydroxy-10,13-dimethyl-17-(2-nitro-ethyl)-hexadecahydro-cyclopenta[a]phenanthren-3-yloxy]-6-methyl-tetrahydro-pyran-3,4,5-triol 1359441 N, Y 1.01 0.743333333333333 1.01 15 5.45889910714286 15 5.45889910714286 3.35436252462031 3.35436252462031 Yes 1.62740284244046 2.10453658252255 C26H45NO5 C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@@H](CN)CC[C@]45O)C2 KGKCYVKDIMEFFP-DLVDBOQHSA-N 6-(17-Aminomethyl-14-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yloxy)-2-methyl-tetrahydro-pyran-3,4-diol 232429 N, Y 1.01 0.51 0.51 4 4.88787935267857 4 6.62867113095238 4.31142497698881 3.39629989369716 Yes 1.95173316209615 3.23237123725522 C17H15NO3 COc1ccc2[nH]c(cc2c1)C(=O)c3ccccc3OC VGVUQCOLWPGOMK-UHFFFAOYSA-N (5-Methoxy-1H-indol-2-yl)-(2-methoxy-phenyl)-methanone 232487 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.19995982142857 3 6.67912946428571 5.4325760942119 5.03637051171213 Yes 1.32617913014011 1.64275895257358 C18H17NO4 COc1ccc2[nH]c(cc2c1)C(=O)c3cc(OC)cc(OC)c3 XAQONWJORJYSDY-UHFFFAOYSA-N (3,5-Dimethoxy-phenyl)-(5-methoxy-1H-indol-2-yl)-methanone 233206 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.70573556547619 3 5.92989419642857 3.54613588365322 2.72416666666667 Yes 2.17677364200498 3.2057275297619 C16H14N2O2 COc1ccc2[nH]c(cc2c1)C(=O)c3cccc(N)c3 UKQFBYIBNKFTPC-UHFFFAOYSA-N (3-Amino-phenyl)-(5-methoxy-1H-indol-2-yl)-methanone 233204 N, Y 1.01 0.343333333333333 0.676666666666667 3 4.21918038194444 3 4.97906927083333 4.23693273496411 4.01105831765303 Yes 1.24133554701012 0.9680109531803 C17H12F3NO3 COc1ccc2[nH]c(cc2c1)C(=O)c3cccc(OC(F)(F)F)c3 WVXUHLSCANGASY-UHFFFAOYSA-N (5-Methoxy-1H-indol-2-yl)-(3-trifluoromethoxy-phenyl)-methanone 233320 N, Y 1.01 0.343333333333333 0.676666666666667 3 4.0824140625 3 5.8298671875 5.26282715519893 4.12837242065881 Yes 1.41214662667707 1.70149476684119 C20H19NO4 CCCC(=O)Oc1cccc(c1)C(=O)c2cc3cc(OC)ccc3[nH]2 FBHAIQXGJNLLRJ-UHFFFAOYSA-N Butyric acid 3-(5-methoxy-1H-indole-2-carbonyl)-phenyl ester 233244 N, Y 1.01 0.343333333333333 0.676666666666667 3 4.34577648809524 3 6.34957946428571 4.40956043049295 3.29487293049295 Yes 1.92710905647452 3.05470653379276 C16H12FNO2 COc1ccc2[nH]c(cc2c1)C(=O)c3cccc(F)c3 PIXXFPDQBCSSKH-UHFFFAOYSA-N (3-Fluoro-phenyl)-(5-methoxy-1H-indol-2-yl)-methanone 233368 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.29043273809524 3 7.12654821428571 3.79913855283138 2.67535196037352 Yes 2.66377968949205 4.45119625391219 C16H12FNO2 COc1ccc2[nH]c(cc2c1)C(=O)c3ccccc3F HDJRKSJLGUZUMD-UHFFFAOYSA-N (2-Fluoro-phenyl)-(5-methoxy-1H-indol-2-yl)-methanone 233529 N, Y 1.01 0.343333333333333 0.676666666666667 3 4.73255736607143 3 5.99150245535714 2.88882000705784 2 Yes 2.99575122767857 3.99150245535714 C16H13NO3 COc1ccc2[nH]c(cc2c1)C(=O)c3cccc(O)c3 QRFPYHLUVHWYOI-UHFFFAOYSA-N (3-Hydroxy-phenyl)-(5-methoxy-1H-indol-2-yl)-methanone 233573 N, Y 1.01 0.343333333333333 0.676666666666667 3 4.73217767857143 3 6.92813303571428 3.78849047303391 2.72289305092769 Yes 2.54440145320943 4.20523998478659 C17H15NO2 COc1ccc2[nH]c(cc2c1)C(=O)c3ccc(C)cc3 SJTHPXZMHRPJLE-UHFFFAOYSA-N (5-Methoxy-1H-indol-2-yl)-p-tolyl-methanone 232722 N, Y 0.76 0.26 0.51 4 4.58013811383928 4 7.39980245535714 5.22217385554977 4.35834950361931 Yes 1.69784512444725 3.04145295173783 C19H19NO4 COc1cc(cc(OC)c1OC)C(=O)c2cc3cc(C)ccc3[nH]2 NBBXZKPKZILEFD-UHFFFAOYSA-N (5-Methyl-1H-indol-2-yl)-(3,4,5-trimethoxy-phenyl)-methanone 232898 N, Y 0.76 0.76 0.51 4 4.22740476190476 4 5.58201011904762 4.0071381634417 3.16815804300912 Yes 1.76191024666996 2.4138520760385 C16H11Cl2NO2 COc1ccc2[nH]c(cc2c1)C(=O)c3ccc(Cl)c(Cl)c3 VBGWNELYJDPTNZ-UHFFFAOYSA-N (3,4-Dichloro-phenyl)-(5-methoxy-1H-indol-2-yl)-methanone 232955 N, Y 1.01 0.343333333333333 0.676666666666667 3 4.29253273809524 3 6.67912946428571 5.07235082114215 5.40139696137238 Yes 1.23655593396503 1.27773250291333 C18H17NO4 COc1ccc2[nH]c(cc2c1)C(=O)c3ccc(OC)c(OC)c3 JPUSKNRSEZNHKU-UHFFFAOYSA-N (3,4-Dimethoxy-phenyl)-(5-methoxy-1H-indol-2-yl)-methanone 232998 N, Y 1.01 0.843333333333333 0.343333333333333 6 3.24708764880953 6 6.62867113095238 4.42042080052812 3.39629989369716 Yes 1.95173316209615 3.23237123725522 C17H15NO3 COc1cccc(c1)C(=O)c2cc3cc(OC)ccc3[nH]2 SMIWRPKOZOIKAQ-UHFFFAOYSA-N (5-Methoxy-1H-indol-2-yl)-(3-methoxy-phenyl)-methanone 234132 N, Y 0.152857142857143 0.724285714285714 0.152857142857143 7 6.56383737244898 7 6.56383737244899 5.52388844657014 5.52388844657014 Yes 5.81477241747928 1.18826392602562 1.03994892587885 C23H21NO7 COc1cc2C(=O)N(CCCCO)C3=C(C(=O)c4cc5OCOc5cc34)c2cc1OC ZQOKSNOLDMYSAQ-UHFFFAOYSA-N 6-(4-Hydroxy-butyl)-2,3-dimethoxy-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione, 6-(4-hydroxy-butyl)-2,3-dimethoxy-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione 235355 N, Y 1.01 0.0869230769230769 1.01 13 5.09330036630037 13 5.42508333333333 4.39943745005118 4.30528859893772 Yes 1.2600974844455 1.11979473439561 C20H22N4O2 Cc1nc2ccccc2n1CCNCc3ccc(\C=C\C(=O)NO)cc3 ILDVDKBLPNWYHI-ZHACJKMWSA-N (E)-N-Hydroxy-3-(4-{[2-(2-methyl-benzoimidazol-1-yl)-ethylamino]-methyl}-phenyl)-acrylamide 237471 Y Y 0.480588235294118 1.01 0.280588235294118 85 6.99505910750329 85 potent 7.074875 5.50551875 2.87378291103709 2.87378291103709 Yes 1.91577405824756 2.63173583896291 C12H8O3S2 CC(O)c1cc2C(=O)c3ccsc3C(=O)c2s1 ICOJWFLYZGAGHZ-UHFFFAOYSA-N 2-(1-Hydroxy-ethyl)-benzo[1,2-b;5,4-b']dithiophene-4,8-dione, 2-(1-hydroxy-ethyl)-benzo[1,2-b;5,4-b']dithiophene-4,8-dione, SID522688 237011 Y N, Y 0.39961038961039 0.789220779220779 0.230779220779221 77 5.24708969155844 77 mild 5.999875 5.24708969155844 2.15613925843073 2.15613925843073 Yes 2 2.43355788409388 3.09095043312771 C14H12O4S2 CC(O)c1cc2C(=O)c3c(csc3C(=O)c2s1)C(C)O SBHSPVCXPBMFDR-UHFFFAOYSA-N 2,5-Bis-(1-hydroxy-ethyl)-benzo[1,2-b;5,4-b']dithiophene-4,8-dione, SID522689 237088 Y N, Y 0.39961038961039 0.945064935064935 0.230779220779221 77 6.47243494897959 77 potent 6.68175 6.47243494897959 2.62761364248701 2.62761364248701 Yes 2 2.4632369250654 3.84482130649258 C18H16O6S2 CC(OC(=O)C)c1cc2C(=O)c3c(csc3C(=O)c2s1)C(C)OC(=O)C JFEMGTTXNHRUOR-UHFFFAOYSA-N Acetic acid 1-[6-(1-acetoxy-ethyl)-4,8-dioxo-4,8-dihydro-benzo[1,2-b;5,4-b']dithiophen-3-yl]-ethyl ester, SID522691 237089 Y N, Y 0.436666666666667 0.836666666666667 0.236666666666667 75 5.72306291666667 75 potent 6.563625 5.72306291666667 2 2 Yes 2 2.86153145833333 3.72306291666667 C14H8O4S2 CC(=O)c1cc2C(=O)c3c(csc3C(=O)c2s1)C(=O)C MNVOCRYKCUHENV-UHFFFAOYSA-N 2,5-Diacetyl-benzo[1,2-b;5,4-b']dithiophene-4,8-dione, SID519296 237090 Y N, Y 0.431052631578947 0.970526315789474 0.233684210526316 76 7.17181291118421 76 potent 7.444875 7.17181291118421 2.04973684210526 2.04973684210526 Yes 2 3.49889447457954 5.12207606907895 C12H6O3S2 CC(=O)c1cc2C(=O)c3ccsc3C(=O)c2s1 TYNBBESGBCIKHW-UHFFFAOYSA-N 2-Acetyl-benzo[1,2-b;5,4-b']dithiophene-4,8-dione, SID519297 237584 Y N, Y 0.423333333333333 0.77 0.236666666666667 75 5.16431482142857 75 mild 6.15325 5.16431482142857 2.40266613831624 2.40266613831624 Yes 2 2.14941008202149 2.76164868311233 C12H6O3S2 CC(=O)c1cc2C(=O)c3sccc3C(=O)c2s1 MMYDGBHMGKVWDF-UHFFFAOYSA-N 2-Acetyl-benzo[1,2-b;4,5-b']dithiophene-4,8-dione, SID519292 237528 Y N, Y 0.417894736842105 0.931052631578947 0.233684210526316 76 6.1061365131579 76 potent 6.9935 6.1061365131579 2 2 Yes 2 3.05306825657895 4.1061365131579 C14H10O4S2 CC(OC(=O)C)c1cc2C(=O)c3sccc3C(=O)c2s1 NGBBUFDTQZQCTF-UHFFFAOYSA-N Acetic acid 1-(4,8-dioxo-4,8-dihydro-benzo[1,2-b;4,5-b']dithiophen-2-yl)-ethyl ester, SID519294 237529 Y N, Y 0.404736842105263 0.996842105263158 0.233684210526316 76 6.69586060855263 76 potent 7.064875 6.69586060855263 2.17939240200331 2.17939240200331 Yes 3.07235200159354 4.51646820654932 C14H12O4S2 CC(O)c1cc2C(=O)c3scc(C(C)O)c3C(=O)c2s1 UCYRPWDOWLXJHZ-UHFFFAOYSA-N 2,7-Bis-(1-hydroxy-ethyl)-benzo[1,2-b;4,5-b']dithiophene-4,8-dione, SID519295 236563 N, Y 1.01 0.598235294117647 1.01 17 5.74052040441177 17 5.74052040441176 2 2 Yes 2.87026020220588 3.74052040441176 C14H8O4S2 CC(=O)c1cc2C(=O)c3scc(C(=O)C)c3C(=O)c2s1 CEGVHWHSSNDDPT-UHFFFAOYSA-N 2,7-Diacetyl-benzo[1,2-b;4,5-b']dithiophene-4,8-dione 236584 Y Y 0.417894736842105 1.01 0.233684210526316 76 7.07482107762513 76 potent 7.18125 7.07482107762513 2.02514644185365 2.02514644185365 Yes 2 3.49348616544956 5.04967463577148 C12H8O3S2 CC(O)c1cc2C(=O)c3sccc3C(=O)c2s1 HLSTYWBADAGQLR-UHFFFAOYSA-N 2-(1-Hydroxy-ethyl)-benzo[1,2-b;4,5-b']dithiophene-4,8-dione, SID519293 236557 Y N, Y 0.532058823529412 0.995294117647059 0.546764705882353 136 5.73975377932423 136 mild 5.94475 5.82253059786415 2.00246785714286 2 Yes 2 2.91126529893207 3.82253059786415 C16H25N3O3 CN(C)c1ccc(cc1)C(=O)NCCCCCCC(=O)NO MXWDSZWTBOCWBK-UHFFFAOYSA-N 4-(dimethylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide, 4-Dimethylamino-N-(6-hydroxycarbamoyl-hexyl)-benzamide, SID534548 238412 Y N, Y 0.179977924944812 0.990132450331126 0.0850551876379691 453 7.55663448291156 453 potent 7.632 7.6193510094027 6.92463168419207 6.92484576439901 No 6.94588013915856 1.10029179979346 0.694505245003693 C14H19NO4 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1 YKJYKKNCCRKFSL-RDBSUJKOSA-N (-)-Anisomycin, (2R,3S,4S)-2-(4-methoxybenzyl)-4-hydroxypyrrolidin-3-yl acetate, ANISOMYCIN, Acetic acid (2R,3S,4S)-4-hydroxy-2-(4-methoxy-benzyl)-pyrrolidin-3-yl ester, Acetic acid 4-hydroxy-2-(4-methoxy-benzyl)-pyrrolidin-3-yl ester, Anisomycin, GNF-Pf-4549, SID117834, SID26752154, SID47193747, TCMDC-125504, anisomycin ANISOMYCIN 237787 Y 0.317692307692308 1.01 0.394615384615385 13 7.63200000000002 13 7.63200000000002 6.09089495556432 6.09089495556432 Yes 1.25301783328702 1.5411050444357 C14H19NO4 COc1cccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)c1 JPQPWCGQXFYELU-RDBSUJKOSA-N Acetic acid 4-hydroxy-2-(3-methoxy-benzyl)-pyrrolidin-3-yl ester 1050530 N, Y 0.919090909090909 0.191818181818182 0.828181818181818 11 3.27199512987013 11 6.66398214285714 4.43368307916299 4.88517873794926 Yes 4.84834842243658 1.36412248155624 1.77880340490788 C20H28O4 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(OCCO)cc34)[C@@H]1CC[C@@H]2O GEDQVSXNEIYWKO-BKRJIHRRSA-N 2-(2-Hydroxy-ethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 1050533 N, Y 0.919090909090909 0.464545454545455 0.828181818181818 11 3.01185267857143 11 5.35895982142857 5.03471276632526 4.91557664296156 Yes 4.71080816005748 1.09019962675221 0.44338317846701 C23H34N2O2 CN(C)CC\N=C\c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O TVGJUODSWIYITQ-KZXAXNLISA-N x2-(2-Hydroxy-ethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol2-[(2-Dimethylamino-ethylimino)-methyl]-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 1050526 N, Y 0.919090909090909 0.100909090909091 0.828181818181818 11 3.94359090909091 11 5.90171428571428 3.89448354872196 4.3178541374354 Yes 4.28172024794565 1.36681650140679 1.58386014827888 C19H23NO2 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)C#N)[C@@H]1CC[C@@H]2O KHZPKJCZGIYHFO-NNYOOSKESA-N 3,17-Dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-2-carbonitrile 1050880 N, Y 0.919090909090909 0.100909090909091 0.828181818181818 11 3.30599837662337 11 6.78866071428571 5.44401777862513 6.04132352172364 Yes 6.04132352172364 1.12370421644773 0.747337192562069 C21H28O3 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(\C=C\CO)cc34)[C@@H]1CC[C@@H]2O UAZNARNUXKXXSK-DHPNAPPPSA-N 2-(3-Hydroxy-propenyl)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 239550 N, Y 1.01 0.51 0.51 2 4.26853125 2 6.28225 4.361356425804 4.361356425804 Yes 1.44043489837955 1.920893574196 C20H22N2O3 CC1(C)[C@@H]2CC[C@@]3(C)C=C(C(=O)N)C(=O)C=C3[C@@]2(C)C=C(C#N)C1=O QQGPVVSUXSCYGB-GKCIPKSASA-N (+/-)-(4bS,8aR,10aS)-6-Cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2-carboxamide, 6-Cyano-4b,8,8,10a-tetramethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydro-phenanthrene-2-carboxylic acid amide 240001 Y 1.01 1.01 0.76 4 4.95757142857144 4 4.95757142857144 7.44445073743819 7.44445073743819 Yes 7.7275 0.66594186776464 -2.48687930886675 C44H55NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)c6occc6)C(=C1C5(C)C)C XXJQIGMCYWZPTO-JNXGOAMESA-N Taxol analogue 240490 Y 1.01 1.01 0.76 4 7.38163839285715 4 7.38163839285715 6.91388453276433 6.91388453276433 Yes 7.66 1.06765427711096 0.46775386009282 C46H51NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)c6ccccc6)c7occc7)C(=C1C5(C)C)C GVKNLEPYUVMXNU-YNDYOYCOSA-N Taxol analogue 240491 Y 1.01 1.01 0.676666666666667 6 5.51806250000001 6 5.51806250000001 7.3534125314969 7.3534125314969 Yes 8.08 0.75040839560741 -1.83535003149689 C45H53NO18 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)c7occc7)C(=C1C6(C)C)C XJXPNLWQDKWTRB-KBIDLBNUSA-N Taxol analogue 332380 Y 1.01 1.01 0.598235294117647 17 6.06125 17 6.06125 6.68888312693725 6.68888312693725 Yes 7.12910227536271 0.906167724113811 -0.627633126937249 C44H57NO17 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C1C)C3(C)C)OC(=O)C BWKDAMBGCPRVPI-ZQRPHVBESA-N IDN5109, Ortataxel ORTATAXEL 239829 Y 1.01 1.01 0.76 4 6.01190625 4 6.01190625 5.06524551972946 5.06524551972946 Yes 7.635 1.18689335523485 0.94666073027054 C42H50F3NO17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C6(C)C)C AZEKCQRZVMOYJI-KTHODHNQSA-N Taxol analogue 239830 Y 1.01 1.01 0.76 4 5.60034375 4 5.60034375 6.67323555466281 6.67323555466281 Yes 7.7925 0.839224646593938 -1.07289180466281 C47H55NO17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@](C)(O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C1C6(C)C)C JKZIICVYJYAAMS-PKOICNHBSA-N Taxol analogue 685334 N, Y 0.45921875 0.66625 0.03734375 256 4.63716625976563 256 4.90831370192308 7.22363870039812 7.22272027538134 No 7.25134426458876 0.679565802742365 -2.31440657345826 C25H39N3O6S2 C\C=C\1/NC(=O)[C@@H](CS)NC(=O)[C@H](CC(=O)C[C@H](OC(=O)[C@@H](NC1=O)C(C)C)\C=C\CCS)C(C)C UPCFDQLGZODPFB-BXJZLCHMSA-N (10S,18S,21R)-4-Ethylidene-7,20-diisopropyl-15,16-dithia-3,6,18,21-tetraaza-bicyclo[8.7.6]tricos-11-ene-2,5,8,19,22-pentaone, (1S,10S,21R)-7-Ethylidene-4-((S)-isopropyl)-21-isopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraaza-bicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentaone, (1S,4S,9S,21R)-7-Ethylidene-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraaza-bicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentaone, FK-228, Romedepsin, Romidepsin ROMIDEPSIN 241824 Y N, Y 0.293333333333333 0.81 0.0433333333333333 60 5.90547648809524 60 mild 6.26185714285714 5.90547648809524 5.37072647642873 5.37072647642873 No 1.09956753783933 0.53475001166651 C20H21NO4 COc1cc2C\C(=C/c3cc(C)c(O)c(C)c3)\C(=O)c2c(N)c1OC KJTPWUVVLPCPJD-VGOFMYFVSA-N 7-Amino-2-[1-(4-hydroxy-3,5-dimethyl-phenyl)-meth-(E)-ylidene]-5,6-dimethoxy-indan-1-one, 7-amino-2-(4-hydroxy-3,5-dimethylbenzylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one, SID526113 242287 Y Y 0.231052631578947 1.01 0.0942105263157895 95 6.42203312711284 95 potent 6.5785 6.4899603618421 4.9862006336565 4.85606829563627 Yes 1.33646398006265 1.63389206620583 C20H15N5 N=C(Nc1nc(cc2ccccc12)c3ccccn3)c4ccccn4 VZJMIYLTPATHJF-UHFFFAOYSA-N N-(3-Pyridin-2-yl-isoquinolin-1-yl)-pyridine-2-carboxamidine, SID581520, SID92763789 243607 N, Y 1.01 0.21 0.41 5 4.263465625 5 5.69013020833333 4.38472868693198 4.06344766369348 Yes 1.40032078158016 1.62668254463985 C18H17NO4 COc1ccc(cc1)c2[nH]c3cc(OC)c(OC)cc3c2C=O SSZMKQGWGGCXGY-UHFFFAOYSA-N 5,6-Dimethoxy-2-(4-methoxy-phenyl)-1H-indole-3-carbaldehyde, 5,6-dimethoxy-2-(4-methoxyphenyl)-1H-indole-3-carbaldehyde 243637 N, Y 0.876666666666667 0.876666666666667 0.21 15 5.16026308035714 15 5.73339462053571 4.34854431718171 4.54133125388925 Yes 1.26249205354169 1.19206336664646 C17H15NO3 COc1ccc(cc1)c2[nH]c3cc(OC)ccc3c2C=O OISNBKYGHVZZNL-UHFFFAOYSA-N 6-Methoxy-2-(4-methoxy-phenyl)-1H-indole-3-carbaldehyde, 6-methoxy-2-(4-methoxyphenyl)-1H-indole-3-carbaldehyde 243638 N, Y 1.01 0.81 0.41 5 5.98636491071429 5 6.65573318452381 3.95604684280313 4.26053445700868 Yes 1.56218269132291 2.39519872751513 C16H13NO2 COc1ccc2c(C=O)c([nH]c2c1)c3ccccc3 ZXEWHILPSHJKHH-UHFFFAOYSA-N 6-Methoxy-2-phenyl-1H-indole-3-carbaldehyde, 6-methoxy-2-phenyl-1H-indole-3-carbaldehyde 243672 N, Y 0.91 0.31 0.21 10 5.04779375 10 4.96421428571429 3.64978022478929 3.87901199516572 Yes 1.27976255085084 1.08520229054857 C16H13NO2 COc1ccc(cc1)c2[nH]c3ccccc3c2C=O QIMWZVMNUAWWSJ-UHFFFAOYSA-N 2-(4-Methoxy-phenyl)-1H-indole-3-carbaldehyde, 2-(4-methoxyphenyl)-1H-indole-3-carbaldehyde 246212 N, Y 0.232222222222222 0.232222222222222 0.787777777777778 9 6.00566319444445 9 5.84303125 5.86494155629254 6.76844233379853 Yes 0.86327561968321 -0.92541108379853 C27H39N3O6 CC(C)C[C@@H]1[C@H]2CCCCOc3ccc(C[C@H](N(C1=O)C2=O)C(=O)NCCCCCC(=O)NO)cc3 JUOXUGXZWHMIOA-ZLNRFVROSA-N (3S,6R,7R)-6-Isobutyl-5,18-dioxo-12-oxa-4-aza-tricyclo[11.2.2.1*4,7*]octadeca-1(16),13(17),14-triene-3-carboxylic acid (5-hydroxycarbamoyl-pentyl)-amide 249827 N, Y 0.41 0.71 0.11 10 4.56463660714286 10 5.07891836734695 3.51706173216739 2.95643827102852 Yes 1.71791794779467 2.12248009631843 C20H22N2O6 COc1ccc(\C=C/c2cc(OC)c3OCOc3c2)cc1NC(=O)C(N)CO IRKOAPRLUOYFDN-ARJAWSKDSA-N 2-Amino-3-hydroxy-N-{2-methoxy-5-[2-(7-methoxy-benzo[1,3]dioxol-5-yl)-vinyl]-phenyl}-propionamide 251870 N, Y 0.843333333333333 0.843333333333333 0.176666666666667 6 5.74590358382937 6 6.05352209821429 5.37047907633755 5.4232585560956 Yes 1.11621491684373 0.630263542118687 C18H20O6 COc1ccc(OCc2cc(OC)c(OC)c(OC)c2)cc1C=O WTVHSLUOAOXLAF-UHFFFAOYSA-N 2-Methoxy-5-(3,4,5-trimethoxy-benzyloxy)-benzaldehyde 251906 Y 0.962380952380952 1.01 0.0576190476190476 21 6.33053349312796 21 6.40992328869048 5.48985817047288 5.59963252547505 No 1.14470427470536 0.810290763215427 C17H20O6 COc1ccc(OCc2cc(OC)c(OC)c(OC)c2)cc1O PJCOYSVLNFEHHI-UHFFFAOYSA-N 2-Methoxy-5-(3,4,5-trimethoxy-benzyloxy)-phenol, 2-methoxy-5-(3,4,5-trimethoxybenzyloxy)phenol 251907 N, Y 0.931052631578947 0.983684210526316 0.431052631578947 38 6.88106014254386 38 6.9845634837963 5.64985076211031 5.59538393063288 Yes 1.24827242784148 1.38917955316342 C16H18O6 COc1ccc(Oc2cc(OC)c(OC)c(OC)c2)cc1O OJRSPUQFMNDPAN-UHFFFAOYSA-N 2-Methoxy-5-(3,4,5-trimethoxy-phenoxy)-phenol, 2-methoxy-5-(3,4,5-trimethoxyphenoxy)phenol 252064 Y 0.962380952380952 1.01 0.0576190476190476 21 5.05388574652932 21 5.06944315476191 5.83218228944567 6.10740143097811 No 0.830049115332186 -1.0379582762162 C17H20O6 COc1ccc(COc2cc(OC)c(OC)c(OC)c2)cc1O JXIPAFNBJWGSFY-UHFFFAOYSA-N 2-Methoxy-5-(3,4,5-trimethoxy-phenoxymethyl)-phenol, 2-methoxy-5-((3,4,5-trimethoxyphenoxy)methyl)phenol 251559 Y 0.343333333333333 1.01 0.676666666666667 3 5.62070596764347 3 5.62070596764347 4.2746787563513 4.2746787563513 Yes 1.31488382823908 1.34602721129217 C18H18O5 COc1ccc(cc1O)C#Cc2cc(OC)c(OC)c(OC)c2 CRSFMSMLUHVGKW-UHFFFAOYSA-N 2-Methoxy-5-(3,4,5-trimethoxy-phenylethynyl)-phenol, 2-methoxy-5-((3,4,5-trimethoxyphenyl)ethynyl)phenol 251558 Y 1.01 1.01 1.01 1 7.11117410714286 1 7.11117410714286 6.50509032005867 6.50509032005867 Yes 1.09317069514243 0.60608378708419 C23H20N2O6 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4cc5cc6OCCOc6cc5nc34)C2=O LRRPRWCFDSGWQU-UHFFFAOYSA-N 8-ethyl-8-hydroxy-2,3,9,10,13,15-hexahydro-8H,12H-[1,4]dioxino[2,3-g]oxepino[3',4':6,7]indolizino[1,2-b]quinoline-10,13-dione 251588 N, Y 1.01 0.343333333333333 0.51 6 5.91438888888889 6 5.27628125 5.80368450649996 5.59993632119423 Yes 0.94220379435936 -0.32365507119423 C22H19FN2O5 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4cc5cc(OC)c(F)cc5nc34)C2=O QKEGMFKKVJSQTO-UHFFFAOYSA-N 5-ethyl-9-fluoro-5-hydroxy-10-methoxy-4,5,13,15-tetrahydro-1H,3H-oxepino[3',4':6,7]indolizino[1,2-b]quinoline-3,15-dione 498295 N, Y 0.176666666666667 0.176666666666667 0.224285714285714 42 5.77557157637005 42 5.6233429981203 6.83674048261843 6.52530650460466 Yes 8.03431817562558 0.861774537970304 -0.90196350648436 C51H64N12O12S2 CS[C@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C2=O)NC(=O)c3cnc4ccccc4n3)NC(=O)c5cnc6ccccc6n5 AUJXLBOHYWTPFV-VLNMHYLBSA-N 11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-7,20-di(2-quinoxalinylcarboxamido)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosane, ECHINOMYCINE, Echinomycin, Echinomycin 1, GNF-Pf-1958, echinomycin ECHINOMYCIN 1359278 Y 1.01 1.01 0.51 2 5.99314330357143 2 5.99314330357143 5.31263209799089 5.31263209799089 Yes 1.12809304183474 0.68051120558054 C26H34O6 CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(O)[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]13)C5=COC(=O)C=C5 HJINBJNADOQMMR-HNSVIKAKSA-N Acetic acid 14-hydroxy-10,13-dimethyl-3-oxo-17-(6-oxo-6H-pyran-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-11-yl ester 1359368 Y 1.01 1.01 1.01 2 5.94903571428571 2 5.94903571428571 5.38068332869796 5.38068332869796 Yes 1.10562829121655 0.56835238558775 C26H34O6 CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H]([C@H](O)[C@H]5O[C@@]345)C6=COC(=O)C=C6)C1 VHZDDRQWQKLKSL-BNKMTZKOSA-N Acetic acid 16-hydroxy-10,13-dimethyl-17-(6-oxo-6H-pyran-3-yl)-hexadecahydro-20-oxa-cyclopropa[14,15]cyclopenta[a]phenanthren-3-yl ester 253356 N, Y 0.76 0.66 0.91 20 6.43408772321429 20 5.64387053571429 5.52768290760457 5.54303253343623 Yes 5.6054526239062 1.0181918474535 0.100838002278062 C24H24O9 COc1cc2C[C@H]3C(COC3=O)[C@H](OC(=O)C)c4cc5OCOc5cc4c2c(OC)c1OC XJTXBUKLGQCZHC-VTBIZFIGSA-N 6,7,8-trimethoxy-3-oxo-(3aR,14R,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-14-yl acetate ((+/-)-steganacin), 6,7,8-trimethoxy-3-oxo-(3aS,14S,14aS)-3,3a,4,14-tetrahydrobenzo[7',8']furo[3'',4'':4',5']cycloocta[4,5]benzo[d][1,3]dioxol-14-yl acetate, Steganacin, steganacin STEGANACIN 256030 N, Y 1.01 0.91 1.01 10 8.331375 10 8.331375 4.51007313322734 4.52498641530378 Yes 1.84119337282932 3.80638858469622 C22H22O7 COc1cc2C[C@@H]3[C@@H](COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC YIIRKVZAEAXDAD-UKRRQHHQSA-N 6,7,8-trimethoxy-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((+)-isopicrostegane), 6,7,8-trimethoxy-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((-)-isopicrostegane), 6,7,8-trimethoxy-3-oxo-(3aS,14R,14aS)-3,3a,4,14-tetrahydrobenzo[7',8']furo[3'',4'':4',5']cycloocta[4,5]benzo[d][1,3]dioxol-14-yl acetate 255052 Y 1.01 1.01 1.01 6 8.331375 6 8.331375 3.91265491333384 3.91265491333384 Yes 2.12934061003124 4.41872008666616 C22H22O7 COc1cc2C[C@H]3[C@@H](COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC YIIRKVZAEAXDAD-HIFRSBDPSA-N 6,7,8-trimethoxy-3-oxo-(3aS,14R,14aS)-3,3a,4,14-tetrahydrobenzo[7',8']furo[3'',4'':4',5']cycloocta[4,5]benzo[d][1,3]dioxol-14-yl acetate 252957 Y 1.01 1.01 1.01 4 8.331375 4 8.331375 4.93280609407515 4.93280609407515 Yes 1.68897273501322 3.39856890592485 C22H22O7 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3C(COC3=O)Cc4cc5OCOc5cc24 ZGLXUQQMLLIKAN-CFNCIARGSA-N 5-(3,4,5-Trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 253443 N, Y 0.37 0.556666666666667 0.17 75 5.98739701419214 75 5.34761458333333 4.36023708628351 4.72933078580424 Yes 1.13073388720978 0.618283797529093 C20H20O4S COc1cc2CC(=C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC FUYPJTCITNJHCZ-UHFFFAOYSA-N 1,2,3-Trimethoxy-6-methylene-9-methylsulfanyl-5,6-dihydro-cyclohepta[a]naphthalen-8-one, SID504159 1595170 N, Y 0.9475 0.76 0.8225 16 4.59748374720982 16 5.28924950396825 6.51923473760576 6.79813987471879 Yes 6.94304562744032 0.778043641561147 -1.50889037075054 C19H23BrN6O CC(C)n1cnc2c(Nc3ccc(Br)cc3)nc(nc12)N4CCC[C@@H]4CO YPERIVBOBZLCDS-OAHLLOKOSA-N 6-Hydroxymethyl-1,2,3-trimethoxy-9-methylsulfanyl-5,6-dihydro-cyclohepta[a]naphthalen-8-one 253953 N, Y 1.01 0.26 1.01 4 4.37929302455357 4 5.1145078125 4.86367247027446 4.86367247027446 Yes 1.05157323889686 0.250835342225541 C21H18N2O5 COCCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O AENZADUVBSAIEC-UHFFFAOYSA-N 4-Hydroxy-4-(2-methoxy-ethyl)-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 254351 Y 1.01 1.01 0.51 2 5.015875 2 5.015875 6.32005835805705 6.32005835805705 Yes 0.793643779191623 -1.30418335805705 C48H65NO16S2 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C)OC(=O)CCSSC LLVWHACNFUVFEA-GNLGCVIPSA-N 12-ethylcarbonyloxy-1-hydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-9-(2-methyldisulfanylethylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-5-methyl-3-butyloxycarboxamido-4-hexenoate 254363 N, Y 1.01 0.76 0.76 4 5.015875 4 5.015875 6.01984588955394 6.01984588955394 Yes 8.78571968632009 0.833223157540278 -1.00397088955394 C48H65NO16S2 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCSSC)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C JHEIMVDSSGZHEN-GNLGCVIPSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-5-methyl-2-{[3-(methyldisulfanyl)propanoyl]oxy}hex-4-enoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 12-ethylcarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 5-methyl-2-(2-methyldisulfanylethylcarbonyloxy)-3-butyloxycarboxamido-4-hexenoate 254364 Y 1.01 1.01 0.51 4 5.99128125000001 4 5.99128125000001 6.90884413205947 6.90884413205947 Yes 8.52287874528034 0.867190102349879 -0.91756288205946 C44H59NO15S2 CSSc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)OC(=O)C LZUDYJCEIKLHMZ-CEMBKFKISA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-2-(3-methyldisulfanylphenylcarbonyloxy)-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-5-methyl-3-butyloxycarboxamido-4-hexenoate, Taxoid 254365 N, Y 1.01 0.51 0.51 2 6.80026875 2 6.80026875 5.9116774653928 5.9116774653928 Yes 1.15031119167259 0.8885912846072 C49H61NO15S2 CSSc1cccc(c1)C(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C QWJZHMJXTYUMFL-UWWUAVJGSA-N 1,9-dihydroxy-15-(1-hydroxy-4-methyl-2-butyloxycarboxamido-3-pentenylcarbonyloxy)-10,14,17,17-tetramethyl-4-methylcarbonyloxy-12-(3-methyldisulfanylphenylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-ene 254377 N, Y 1.01 0.51 0.51 2 6.11328125 2 6.11328125 6.90884413205947 6.90884413205947 Yes 0.884848627809133 -0.79556288205947 C44H59NO15S2 CSSCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C OUHHFWSEBJZQIS-YIFABKNJSA-N 1,9-dihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-12-methyldisulfanylmethylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-5-methyl-3-butyloxycarboxamido-4-hexenoate 255039 Y Y 0.938571428571429 1.01 0.0457142857142857 56 5.33927155080783 56 mild 5.63516666666667 5.33927155080782 4.3459567140519 4.3459567140519 No 2 1.22856068343806 0.993314836755924 C29H31NO11 COC(=O)C1c2cc3C(=O)c4c5OC6OC(C)(C(O)C(C6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c2CCC1(C)O LIUWFJINGKUEER-UHFFFAOYSA-N SID410949, methyl 23-dimethylamino-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-13-carboxylate 255040 Y 0.676666666666667 1.01 0.676666666666667 3 7.80128125 3 7.80128125 6.10947497617628 6.10947497617628 Yes 1.27691516544726 1.69180627382372 C41H51NO16 COC1C(C)OC(OC2CC(C)(O)Cc3cc4C(=O)c5c6OC7OC(C)(C(OC(=O)C)C(C7OC(=O)C)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)C(OC)C1(C)OC NIWQUEFNNOIENB-UHFFFAOYSA-N Nogalamycin analogue 255206 Y 0.676666666666667 1.01 0.343333333333333 3 8.10725 3 8.10725 6.55005184378241 6.55005184378241 Yes 1.23773829480384 1.55719815621759 C43H53NO17 COC1C(C)OC(OC2CC(C)(O)Cc3cc4C(=O)c5c6OC7OC(C)(C(OC(=O)C)C(C7OC(=O)C)N(C)C)c6cc(O)c5C(=O)c4c(OC(=O)C)c23)C(OC)C1(C)OC XQHVZLYWEQCWQP-UHFFFAOYSA-N 23-dimethylamino-4, 12,dihydroxy-8,22,24-triacetyl-1,12-dimethyl-10-(3,4,5-trimethoxy-4,6-dimethyltetrahydro-2H-2-pyranyloxy)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione (Disnogamycin) 255207 Y N, Y 0.870655737704918 1.00180327868852 0.387049180327869 122 8.375375 122 ultrapotent 8.375375 8.375375 2.76637644948756 2.66509397209845 Yes 3.14261901744702 5.71028102790155 C37H47NO14 COC1C(C)OC(OC2CC(C)(O)Cc3cc4C(=O)c5c6OC7OC(C)(C(O)C(C7O)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)C(OC)C1(C)OC NNEGMXMRXKXKMQ-UHFFFAOYSA-N 23-dimethylamino-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-(3,4,5-trimethoxy-4,6-dimethyltetrahydro-2H-2-pyranyloxy)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione (Disnogamycin), SID139837, SID92764134 255208 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 6.15534375 3 6.15534375 3.04635126133878 3.04635126133878 Yes 2.02056270664431 3.10899248866122 C28H31NO9S CSC1CC(C)(O)Cc2cc3C(=O)c4c5OC6OC(C)(C(O)C(C6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12 GDVNJTSFLZFGHX-UHFFFAOYSA-N 23-dimethylamino-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-methylsulfanyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione 255285 Y 1.01 1.01 0.51 2 6.92825 2 6.92825 2.72748267093998 2.72748267093998 Yes 2.54016279326618 4.20076732906002 C37H45NO15 COC1C(C)OC(OC2CC(C)(O)Cc3cc4C(=O)c5c6OC7OC(C)(C(O)C(C7O)N(C)C=O)c6cc(O)c5C(=O)c4c(O)c23)C(OC)C1(C)OC ZYBFIJFDELRTQY-UHFFFAOYSA-N N-methyl-N-[4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-(3,4,5-trimethoxy-4,6-dimethyltetrahydro-2H-2-pyranyloxy)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-23-yl]methanamid 255286 Y 0.676666666666667 1.01 0.343333333333333 3 6.19467013888889 3 6.19467013888889 3.9117146913855 3.9117146913855 Yes 1.58362013275942 2.28295544750339 C36H45NO14 CNC1C(O)C2Oc3c4C(=O)c5cc6CC(C)(O)CC(OC7OC(C)C(OC)C(C)(OC)C7OC)c6c(O)c5C(=O)c4c(O)cc3C(C)(O2)C1O FKUIGFZZLJPYGW-UHFFFAOYSA-N 4,8,12,22,24-pentahydroxy-1,12-dimethyl-23-methylamino-10-(3,4,5-trimethoxy-4,6-dimethyltetrahydro-2H-2-pyranyloxy)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione 255303 Y 0.676666666666667 1.01 0.343333333333333 3 6.58671354166667 3 6.58671354166667 3.32381831495197 3.32381831495197 Yes 1.98167075259102 3.2628952267147 C30H31NO10 CN(C)C1C(O)C2Oc3c4C(=O)c5cc6CC(C)(O)CC(OCC#C)c6c(O)c5C(=O)c4c(O)cc3C(C)(O2)C1O KGUPNGIXJNXRSB-UHFFFAOYSA-N 23-dimethylamino-4,8,12,22,24-pentahydroxy-1,12-dimethyl-10-(2-propynyloxy)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione 255304 Y 0.676666666666667 1.01 0.343333333333333 3 7.0219724702381 3 7.0219724702381 6.23390064530892 6.23390064530892 Yes 1.12641712946167 0.78807182492918 C29H32BrNO10 CN(C)C1C(O)C2Oc3c4C(=O)c5cc6CC(C)(O)CC(OCCBr)c6c(O)c5C(=O)c4c(O)cc3C(C)(O2)C1O GJZXJWVPJBKXEW-UHFFFAOYSA-N 10-(2-bromoethoxy)-23-dimethylamino-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione 255256 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 6.04845833333334 3 6.04845833333334 5.43782548074112 5.43782548074112 Yes 1.11229357300172 0.610632852592216 C30H33NO10 CN(C)C1C(O)C2Oc3c4C(=O)c5cc6CC(C)(O)CC(OCC=C)c6c(O)c5C(=O)c4c(O)cc3C(C)(O2)C1O KLQUZYOQQBCZDV-UHFFFAOYSA-N 10-allyloxy-23-dimethylamino-4,8,12,22,24-pentahydroxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione 255223 Y 1.01 1.01 0.51 2 5.85019494047619 2 5.85019494047619 2.76883028731988 2.76883028731988 Yes 2.11287595605542 3.08136465315632 C28H31NO10 COC1CC(C)(O)Cc2cc3C(=O)c4c5OC6OC(C)(C(O)C(C6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12 LWYJUZBXGAFFLP-UHFFFAOYSA-N 23-dimethylamino-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione (methyl Nogarol) 255517 N, Y 1.01 0.676666666666667 1.01 6 8.331375 6 8.331375 4.10564482962034 4.10564482962034 Yes 2.02924883806143 4.22573017037966 C22H22O7 COc1cc2C[C@H]3[C@H](COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC YIIRKVZAEAXDAD-ZFWWWQNUSA-N 6,7,8-trimethoxy-(3aS,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((+)-picrostegane), 6,7,8-trimethoxy-(3aS,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((+/-)-picrostegane), 6,7,8-trimethoxy-(3aS,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((-)-picrostegane) PICROSTEGANE 255546 Y 1.01 1.01 1.01 1 7.96762500000006 1 7.96762500000006 5.75511489578816 5.75511489578816 Yes 1.38444238634247 2.2125101042119 C22H22O8 COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc4c2c(OC)c1OC VLOMFQZOMYZLFI-TYILLQQXSA-N 14-hydroxy-6,7,8-trimethoxy-(3aR,14R,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one 255512 Y 1.01 1.01 1.01 1 7.96762500000006 1 7.96762500000006 5.54286850573442 5.54286850573442 Yes 1.43745517176839 2.42475649426564 C22H22O8 COc1cc2C[C@@H]3[C@H](COC3=O)[C@H](O)c4cc5OCOc5cc4c2c(OC)c1OC VLOMFQZOMYZLFI-BIENJYKASA-N 14-hydroxy-6,7,8-trimethoxy-(3aR,14S,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one 255541 N, Y 0.625384615384616 0.471538461538462 0.856153846153846 13 5.68199175824176 13 5.4095625 4.85164497339974 4.85164497339974 Yes 4.95007286782042 1.11499553855634 0.557917526600258 C22H20O8 COc1cc2C[C@@H]3[C@H](COC3=O)C(=O)c4cc5OCOc5cc4c2c(OC)c1OC KHXMONVQVIGKEN-KGLIPLIRSA-N (-)-steganone, 6,7,8-trimethoxy-(3aR,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxole-3,14-dione 255542 Y 1.01 1.01 1.01 1 7.96762500000006 1 7.96762500000006 5.54286850573442 5.54286850573442 Yes 1.43745517176839 2.42475649426564 C22H22O8 COc1cc2C[C@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc4c2c(OC)c1OC VLOMFQZOMYZLFI-NJSLBKSFSA-N 14-hydroxy-6,7,8-trimethoxy-(3aS,14R,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one 255540 N, Y 1.01 0.176666666666667 1.01 6 6.83277157738095 6 6.83277157738096 5.75996162179966 5.75996162179966 Yes 1.18625296938109 1.0728099555813 C24H24O9 COc1cc2C[C@@H]3[C@H](COC3=O)[C@H](OC(=O)C)c4cc5OCOc5cc4c2c(OC)c1OC XJTXBUKLGQCZHC-VWKPWSFCSA-N 6,7,8-trimethoxy-3-oxo-(3aR,14R,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-14-yl acetate ((+)-steganacin), 6,7,8-trimethoxy-3-oxo-(3aR,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-14-yl acetate ((+)-episteganacin), 6,7,8-trimethoxy-3-oxo-(3aR,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-14-yl acetate ((-)-episteganacin) 255580 Y 1.01 1.01 1.01 4 8.331375 4 8.331375 5.01671621903922 5.01671621903922 Yes 1.66072279878641 3.31465878096078 C22H22O7 COc1cc(cc(OC)c1OC)C2[C@@H]3C(COC3=O)Cc4cc5OCOc5cc24 ZGLXUQQMLLIKAN-NVWHIDKOSA-N 5-(3,4,5-Trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, 5-(3,4,5-Trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one ((+/-)-isodeoxypodophyllotoxin) 255812 N, Y 0.951176470588235 0.892352941176471 0.951176470588235 17 8.331375 17 8.331375 4.53286046602643 4.53286046602643 Yes 1.83799502818215 3.79851453397357 C22H22O7 COc1cc2C[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC YIIRKVZAEAXDAD-DZGCQCFKSA-N 6,7,8-trimethoxy-(3aR,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((+)-stegane), 6,7,8-trimethoxy-(3aR,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((+/-)-stegane), 6,7,8-trimethoxy-(3aR,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((-)-stegane), 6,7,8-trimethoxy-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((+)-isostegane), 6,7,8-trimethoxy-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((-)-isostegane), isostegane STEGANE 255885 N, Y 1.01 0.51 1.01 2 6.63052678571429 2 6.63052678571429 5.78873307030934 5.78873307030934 Yes 1.1454193353158 0.84179371540495 C24H24O9 COc1cc2C[C@@H]3[C@H](COC3=O)C(OC(=O)C)c4cc5OCOc5cc4c2c(OC)c1OC XJTXBUKLGQCZHC-ZQIYAJFXSA-N 6,7,8-trimethoxy-3-oxo-(3aR,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-14-yl acetate ((+/-)-episteganacin) 255560 N, Y 1.01 0.51 1.01 2 7.23726116071429 2 7.23726116071429 5.57268363610191 5.57268363610191 Yes 1.29870303668929 1.66457752461238 C24H24O9 COc1cc2C[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc4c2c(OC)c1OC XJTXBUKLGQCZHC-XFQAVAEZSA-N 6,7,8-trimethoxy-3-oxo-(3aR,14R,14aR)-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-14-yl acetate ((-)-steganacin) (-)-STEGANACIN 254992 N, Y 1.01 0.51 1.01 6 8.331375 6 8.331375 4.86529335709452 4.86529335709452 Yes 1.71240958941382 3.46608164290548 C22H22O7 COc1cc2CC3C(COC3=O)Cc4cc5OCOc5cc4c2c(OC)c1OC YIIRKVZAEAXDAD-UHFFFAOYSA-N 6,7,8-trimethoxy-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((+)-isostegane), 6,7,8-trimethoxy-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((+/-)-isopicrostegane), 6,7,8-trimethoxy-1,3,3a,4,14,14a-hexahydrobenzo[3',4']furo[4'',3'':6',7']cycloocta[4,5]benzo[d][1,3]dioxol-3-one ((+/-)-isostegane) 1336932 Y 1.01 1.01 1.01 3 5.18056398809524 3 5.18056398809524 5.49227036599202 5.49227036599202 Yes 0.94324635221404 -0.31170637789678 C22H24O7 COc1cc(C[C@H]2[C@H](Cc3ccc4OCOc4c3)COC2=O)cc(OC)c1OC GMLDZDDTZKXJLU-CVEARBPZSA-N 4-Benzo[1,3]dioxol-5-ylmethyl-3-(3,4,5-trimethoxy-benzyl)-dihydro-furan-2-one ((+)-deoxypodorhizon), 4-Benzo[1,3]dioxol-5-ylmethyl-3-(3,4,5-trimethoxy-benzyl)-dihydro-furan-2-one ((-)-deoxypodorhizon) 255401 Y N, Y 0.272295081967213 0.960819672131148 0.0427868852459016 61 6.80621974531616 61 potent 6.782875 6.821775 2.83946368909848 2.14063908142659 No 2 3.18679363522306 4.68113591857341 C24H27NO7S CCOC(=O)Oc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC LDZKAGVVCFBEMQ-KRWDZBQOSA-N Carbonic acid 7-acetylamino-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-3-yl ester ethyl ester, SID510164 255457 Y 1.01 1.01 1.01 2 6.2387375 2 6.21643125 3.01330330410323 2.52898479015739 Yes 2.45807379870131 3.68744645984261 C25H29NO6S CCCC(=O)N[C@H]1CCc2cc(OC(=O)C)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 SWVBZOVKLJYOHX-SFHVURJKSA-N Acetic acid 7-butyrylamino-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-3-yl ester 255431 Y 1.01 1.01 1.01 2 6.800071875 2 6.821775 4.27622123647037 3.63675472786132 Yes 1.87578638387079 3.18502027213868 C25H29NO7S CCOCC(=O)Oc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC GKCJKFUOIWNSAB-SFHVURJKSA-N Ethoxy-acetic acid 7-acetylamino-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-3-yl ester 255474 Y N, Y 0.272295081967213 0.993606557377049 0.0427868852459016 61 6.24020114168618 61 potent 7.367625 6.21643125 3.73420974005247 2.52898479015739 No 2 2.45807379870131 3.68744645984261 C25H29NO6S CCCC(=O)Oc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC NXMUVIPICRBKOW-SFHVURJKSA-N Butyric acid 7-acetylamino-1,2-dimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-3-yl ester, SID510165 255893 Y 1.01 1.01 1.01 1 6.99108415178571 1 6.99108415178571 3.68180642914449 3.68180642914449 Yes 1.89881904068764 3.30927772264122 C20H23NO4S CN[C@H]1CCc2cc(O)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 FSGYHFBUGSRVTA-AWEZNQCLSA-N 3-Hydroxy-1,2-dimethoxy-7-methylamino-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one 255886 Y 0.454444444444444 1.01 0.121111111111111 9 6.60386339285714 9 6.60386339285714 6.22728267717237 6.22728267717237 Yes 6.21886179012326 1.06047271903445 0.37658071568477 C24H27Cl2N3O6 Cl.Cl.COc1cc2C(=O)N(CCCNCCN)C3=C(C(=O)c4cc5OCOc5cc34)c2cc1OC NRDSEBVACSQWSK-UHFFFAOYSA-N 6-[3-(2-amino-ethylamino)-propyl]-2,3-dimethoxy-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione dihydrochloride, Indenoisoquinoline analogue 255919 N, Y 0.635 0.26 0.385 16 5.49309296875 16 6.0696125 6.50964429505709 6.50964429505709 Yes 6.57437336882932 0.932403096834152 -0.44003179505709 C24H24N2O6 COc1cc2C(=O)N(CCCN(C)C)C3=C(C(=O)c4cc5OCOc5cc34)c2cc1OC UYIMRGCQWUTROS-UHFFFAOYSA-N 6-(3-Dimethylamino-propyl)-2,3-dimethoxy-6H-8,10-dioxa-6-aza-benzo[a]cyclopenta[h]fluorene-5,12-dione 257714 N, Y 0.41 0.81 0.21 5 6.34001093415626 5 5.09717291666667 4.94612142595251 4.29358955055323 Yes 1.18715886943825 0.80358336611344 C26H28BN9O6 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)Nc4cccc(c4)B(O)O)C(=O)O ONOSXQXDILCQLT-UHFFFAOYSA-N 3-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyrylamino)-benzene m-boronalide(methotrexate gama-(m-boronalide)) 257573 Y 1.01 1.01 0.343333333333333 3 5.16821875 3 5.16821875 3.028771246955 2.806875 Yes 1.84127143175239 2.36134375 C27H27N9O6 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)Nc4cccc(c4)C(=O)O)C(=O)O YXJBUSWCYDFRGO-UHFFFAOYSA-N 3-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyrylamino)-benzoic acid 257574 Y 1.01 1.01 0.343333333333333 3 5.09196875 3 5.09196875 2.17078173402354 2 Yes 2.545984375 3.09196875 C26H25N9O6 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)Nc4cccc(c4)C(=O)O)C(=O)O)cnc2n1 VFZCSZMXEDWCGV-UHFFFAOYSA-N 3-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-butyrylamino)-benzoic acid 257736 Y 0.493870967741936 1.01 0.203548387096774 31 6.33415826612904 31 7.35094791666668 5.16426017834575 5.16426017834575 Yes 1.42342710529766 2.18668773832093 C30H42O7 C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@@H](C[C@@H]3O[C@H]3[C@@H](O)CC(=C)C1)[C@@H](O)\C=C\[C@@H]4CC(=CCO4)C)O2 MSBQEQDLFWWWMV-XZZGLLCESA-N (-)-Fijianolide B, (2S,6S,7S,12S,21R,22R)-7-Hydroxy-12-[(E)-(S)-1-hydroxy-3-((S)-4-methyl-3,6-dihydro-2H-pyran-2-yl)-allyl]-3-methyl-5-methylene-9,13,22-trioxa-tricyclo[16.3.1.0*8,10*]docosa-15,19-dien-14-one, (Z)-(1R,3S,7S,8S,10S,12S,18R)-7-Hydroxy-12-[(E)-(S)-1-hydroxy-3-((S)-4-methyl-3,6-dihydro-2H-pyran-2-yl)-allyl]-3-methyl-5-methylene-9,13,22-trioxa-tricyclo[16.3.1.0*8,10*]docosa-15,19-dien-14-one, Fijianolide B, fijianolide B FIJIANOLIDE B 257023 Y Y 0.287777777777778 1.01 0.0238888888888889 72 7.95876630254388 72 ultrapotent 9.470875 7.95876630254388 6.18290065028108 6.18290065028108 No 1.28722209084535 1.7758656522628 C57H82O26 CO[C@@H]([C@@H]1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(=O)C)C(C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1OC6CC(OC7CC(OC8CC(C)(O)C(OC(=O)C)C(C)O8)C(O)C(C)O7)C(O)C(C)O6)C(=O)[C@@H](O)[C@@H](C)O ZYVSOIYQKUDENJ-MNGCYDFMSA-N Chromomycin, SID548532 CHROMOMYCIN 462403 N, Y 0.438571428571429 0.152857142857143 0.295714285714286 7 6.50003125 7 6.50003125 4.44971667820493 4.29492076517924 Yes 1.51342285582974 2.20511048482076 C39H49NO16 CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC KGTDRFCXGRULNK-JYOBTZKQSA-N Nogalamycin, methyl 23-dimethylamino-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-(3,4,5-trimethoxy-4,6-dimethyltetrahydro-2H-2-pyranyloxy)-(1R,10S,12S,13R,21R,22S,23R,24R)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09, nogalamycin NOGALAMYCIN 548033 N, Y 0.843333333333333 0.843333333333333 0.843333333333333 6 7.43690625 6 7.43690625 3.72668771089994 3.72668771089994 Yes 6.24247169153557 1.99558074808584 3.71021853910006 C27H30ClN5O5 Cl.CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\NC(=O)C(N)CC(C)C)c5ccccc5nc34)C2=O UMMXWRQDMFFTIQ-VRJNDNTPSA-N 2-Amino-4-methyl-pentanoic acid [1-((S)-4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-11-yl)-meth-(E)-ylidene]-hydrazide hydrochloride 258524 Y N, Y 0.29 0.983333333333333 0.196666666666667 75 6.85186 75 potent 6.853875 6.853875 5.79664581363352 5.79664581363352 Yes 1.18238636969675 1.05722918636648 C22H17N3O6 [O-][N+](=O)c1ccc(\C=C\2/CN(C\C(=C/c3ccc(cc3)[N+](=O)[O-])\C2=O)C(=O)C=C)cc1 GFARQYQBWJLZMW-JYFOCSDGSA-N 1-Acryloyl-3,5-bis-(4-nitro-benzylidene)-piperidin-4-one, 1-acryloyl-3,5-bis(4-nitrobenzylidene)piperidin-4-one, 3,5-bis(4-nitrobenzylidene)-1-acryloylpiperidin-4-one, SID521764 258525 Y N, Y 0.304117647058824 0.907058823529412 0.127647058823529 68 5.74350229122899 68 mild 5.997625 5.91095241071429 5.25182274783503 6.24429376876653 Yes 0.946616643867783 -0.333341358052245 C22H17F2NO2 Fc1ccc(\C=C\2/CN(C\C(=C/c3ccc(F)cc3)\C2=O)C(=O)C=C)cc1 JTMAQMMHQYJZRV-JYFOCSDGSA-N (3E,5E)-1-acryloyl-3,5-bis(4-fluorobenzylidene)piperidin-4-one, 1-Acryloyl-3,5-bis-(4-fluoro-benzylidene)-piperidin-4-one, 1-acryloyl-3,5-bis(4-fluorobenzylidene)piperidin-4-one, SID521762 258567 Y N, Y 0.293783783783784 0.901891891891892 0.172162162162162 74 5.88162601351352 74 mild 6.00025 5.6571265625 4.85106238195666 5.19898823814343 Yes 1.08812066951707 0.45813832435657 C22H17Cl2NO2 Clc1ccc(\C=C\2/CN(C\C(=C/c3ccc(Cl)cc3)\C2=O)C(=O)C=C)cc1 UANWMDUDDVNHJV-JYFOCSDGSA-N (3E,5E)-1-acryloyl-3,5-bis(4-chlorobenzylidene)piperidin-4-one, 1-Acryloyl-3,5-bis-(4-chloro-benzylidene)-piperidin-4-one, 1-acryloyl-3,5-bis(4-chlorobenzylidene)piperidin-4-one, 5-bis(4-chlorobenzylidene)-1-acryloylpiperidin-4-one, SID521761 259818 N, Y 0.235806451612903 0.945483870967742 0.397096774193548 31 6.91796471774195 31 7.00021986607145 4.74424537666309 4.76089481404059 Yes 1.47035801871252 2.23932505203086 C22H22O8 CO[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(O)c(OC)c3)c4cc5OCOc5cc14 AMTKNUDRCUERFP-DXRQPORESA-N 5-(4-Hydroxy-3,5-dimethoxy-phenyl)-9-methoxy-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, SID26725300 259820 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 5.38380208333333 3 5.38380208333333 5.22211789761736 5.4868309520846 Yes 0.98122251812549 -0.103028868751267 C23H22O9 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)C)c4cc5OCOc5cc24 PWIGCQZTBQTLAT-COWZOJLOSA-N Acetic acid 9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl ester 259873 Y 0.676666666666667 1.01 0.343333333333333 3 6.92840625000001 3 6.92840625 5.21925645611755 5.43775543612974 Yes 1.27412980068321 1.49065081387026 C22H22O8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)Cc4c(OC)c5OCOc5cc24 OUQIFCPMCIGCQV-PDSMFRHLSA-N 5-(4-Hydroxy-3,5-dimethoxy-phenyl)-10-methoxy-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 1542671 Y 0.938571428571429 1.01 0.295714285714286 14 7.9198125 14 7.9198125 8.12701808744945 8.12701808744945 Yes 0.974504106522239 -0.207205587449448 C47H68O15 COc1ccc(cc1)C(=O)O[C@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(=O)C MPXTYZZFIJTPPA-NGVVNPGGSA-N cholestane glycoside 262586 Y Y 0.343333333333333 1.01 0.121111111111111 81 6.06530749559083 81 mild 6.06471428571429 6.06530749559083 4.98062900897145 4.98062900897145 Yes 1.21777941795416 1.08467848661938 C23H25NO7 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(C=O)c(OC)c(OC)c(OC)c23)NC(=O)C JUWAUXATKRGHCK-KRWDZBQOSA-N 4-formylcolchicine, N-(4-Formyl-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide, SID458640 264446 Y N, Y 0.29125 0.385 0.025625 64 2.315147265625 64 potent 6.4195 5.53151875 5.44619612099617 5.44619612099617 No 1.01566646281336 0.08532262900383 C22H25ClN4O2 CN(C)CCOc1ccc2[nH]c(cc2c1)C(=O)N3CC(CCl)c4ccc(N)cc34 YUGGIBNMRNWUKD-UHFFFAOYSA-N (6-Amino-3-chloromethyl-2,3-dihydro-indol-1-yl)-[5-(2-dimethylamino-ethoxy)-1H-indol-2-yl]-methanone, SID527114 1248696 Y 0.91 1.01 0.91 10 5.77740625 10 5.77740625 5.41962655143369 5.53631052128111 Yes 1.04354808636404 0.24109572871889 C43H63NO11 CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C\3/CO[C@@H]4\C(=N/O)\C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C\2/C)O[C@@]6(CC[C@H](C)[C@H](O6)C7CCCCC7)C5)[C@]34O)C)O[C@@H](C)[C@@H]1O AFJYYKSVHJGXSN-XHKIUTQPSA-N SELAMECTIN, SID144204961, Selamectin SELAMECTIN 552546 Y N, Y 0.94421052631579 0.957368421052631 0.0494736842105263 76 6.21852467105263 76 ultrapotent 8.141625 6.21852467105263 3.89036136488763 3.89036136488763 No 2 1.59844397160063 2.328163306165 C27H31ClN2O9 Cl.COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=N)c12)C(=O)C KVTVLWOKIDKIQL-LAFLKOLFSA-N 8-Acetyl-10-(4-amino-5-hydroxy-6-methyl-tetrahydro-pyran-2-yloxy)-6,8,11-trihydroxy-12-imino-1-methoxy-7,9,10,12-tetrahydro-8H-naphthacen-5-one hydrochloride, SID569186 552529 N, Y 0.51 0.51 1.01 2 5.66413950892857 2 5.800875 6.16190225145273 5.58772065241202 Yes 1.03814692266264 0.213154347587979 C25H27ClN4O4 Cl.CCc1c2CN3C(=O)C4=C(C=C3c2nc5cccc(\N=C\N(C)C)c15)[C@@](O)(CC)C(=O)OC4 PELHWHXWBGPNLD-LABCDGMISA-N N'-((S)-4,11-Diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-10-yl)-N,N-dimethyl-formamidine hydrochloride 268320 Y Y 0.41 1.01 0.21 75 5.83484441666667 75 mild 5.895125 6.06905625 5.26682073958919 5.26682073958919 Yes 1.15231874219311 0.80223551041081 C23H26N6O2 CN(C)CCN1C(=O)N2c3ccccc3c4nn(CCN(C)C)c5ccc(C1=O)c2c45 MHKVVLLUWFCOIB-UHFFFAOYSA-N 2,6-Bis-(2-dimethylamino-ethyl)-2H-1,2,6,7a-tetraaza-benzo[fg]aceanthrylene-5,7-dione, SID530866 268526 Y Y 0.417894736842105 1.01 0.220526315789474 76 7.32147827772557 76 potent 7.339125 6.671734375 5.95191769739292 5.95191769739292 Yes 7.596 1.12093861410792 0.71981667760708 C24H28N6O3 COc1ccc2N3C(=O)N(CCN(C)C)C(=O)c4ccc5c(c(nn5CCN(C)C)c2c1)c34 DIDMCOGVJBEHEZ-UHFFFAOYSA-N 2,6-Bis-(2-dimethylamino-ethyl)-10-methoxy-2H-1,2,6,7a-tetraaza-benzo[fg]aceanthrylene-5,7-dione, SID530867 268473 Y Y 0.417894736842105 1.01 0.220526315789474 76 7.42212316729323 76 potent 7.42375 7.4008875 7.18025573896962 7.18025573896962 Yes 7.732 1.03072756306338 0.22063176103038 C23H27N7O2 CN(C)CCN1C(=O)N2c3ccc(N)cc3c4nn(CCN(C)C)c5ccc(C1=O)c2c45 RZGGHEGQYNEYLI-UHFFFAOYSA-N 10-Amino-2,6-bis-(2-dimethylamino-ethyl)-2H-1,2,6,7a-tetraaza-benzo[fg]aceanthrylene-5,7-dione, SID530870 268474 Y 1.01 1.01 1.01 2 5.62846875 2 5.62846875 6.09575024872469 6.09575024872469 Yes 0.92334307022791 -0.467281498724691 C24H28N6O3 CN(C)CCCn1nc2c3cc(O)ccc3N4C(=O)N(CCN(C)C)C(=O)c5ccc1c2c45 GPTVMIOMIJTIPF-UHFFFAOYSA-N 6-(2-Dimethylamino-ethyl)-2-(3-dimethylamino-propyl)-10-hydroxy-2H-1,2,6,7a-tetraaza-benzo[fg]aceanthrylene-5,7-dione 268993 Y Y 0.417894736842105 1.01 0.220526315789474 76 6.76372565789474 76 potent 6.737875 6.89564717261905 4.71148024305791 4.71148024305791 Yes 1.4635840154014 2.18416692956114 C23H26N6O3 CN(C)CCN1C(=O)N2c3ccc(O)cc3c4nn(CCN(C)C)c5ccc(C1=O)c2c45 NVRGTXQKVXKXAN-UHFFFAOYSA-N 2,6-Bis-(2-dimethylamino-ethyl)-10-hydroxy-2H-1,2,6,7a-tetraaza-benzo[fg]aceanthrylene-5,7-dione, SID530868 269020 Y 1.01 1.01 1.01 2 6.1145625 2 6.1145625 6.97408611757662 6.97408611757662 Yes 0.876754659594698 -0.85952361757662 C26H29N7O4 CN(C)CCN1C(=O)N2c3ccc(cc3c4nn(CCN5CCCCC5)c6ccc(C1=O)c2c46)[N+](=O)[O-] GIMLOZSIANGORW-UHFFFAOYSA-N 6-(2-Dimethylamino-ethyl)-10-nitro-2-(2-piperidin-1-yl-ethyl)-2H-1,2,6,7a-tetraaza-benzo[fg]aceanthrylene-5,7-dione 269091 Y 1.01 1.01 1.01 2 7.123 2 7.123 6.98748132081957 6.98748132081957 Yes 1.01939449609356 0.13551867918043 C25H27N7O4 CN(C)CCN1C(=O)N2c3ccc(cc3c4nn(CCN5CCCC5)c6ccc(C1=O)c2c46)[N+](=O)[O-] ICKCVQRKGBQQCK-UHFFFAOYSA-N 6-(2-Dimethylamino-ethyl)-10-nitro-2-(2-pyrrolidin-1-yl-ethyl)-2H-1,2,6,7a-tetraaza-benzo[fg]aceanthrylene-5,7-dione 269117 Y Y 0.425584415584416 1.01 0.243766233766234 77 6.884375 77 potent 6.884375 6.884375 5.95000609384171 5.95000609384171 Yes 7.54 1.15703663011797 0.934368906158292 C23H25N7O4 CN(C)CCN1C(=O)N2c3ccc(cc3c4nn(CCN(C)C)c5ccc(C1=O)c2c45)[N+](=O)[O-] MZPDKSMUCXBFFA-UHFFFAOYSA-N 2,6-Bis-(2-dimethylamino-ethyl)-10-nitro-2H-1,2,6,7a-tetraaza-benzo[fg]aceanthrylene-5,7-dione, SID530869 269266 Y 1.01 1.01 1.01 2 5.20701875 2 5.35344375 6.9505 6.9505 Yes 0.770224264441407 -1.59705625 C25H30N6O3 COc1ccc2N3C(=O)N(CCN(C)C)C(=O)c4ccc5c(c(nn5CCCN(C)C)c2c1)c34 ZQBGGHPFFZEXCL-UHFFFAOYSA-N 6-(2-Dimethylamino-ethyl)-2-(3-dimethylamino-propyl)-10-methoxy-2H-1,2,6,7a-tetraaza-benzo[fg]aceanthrylene-5,7-dione 267716 Y 1.01 1.01 1.01 2 5.257609375 2 5.257609375 5.5549470554161 5.5549470554161 Yes 0.946473354750304 -0.2973376804161 C23H26N4O4 CCCN1C(=O)N2c3ccc(OC)cc3C(=O)c4c(NCCN(C)C)ccc(C1=O)c24 RBUJDBURFIAMKX-UHFFFAOYSA-N 6-(2-Dimethylamino-ethylamino)-9-methoxy-2-propyl-2,11b-diaza-benzo[de]anthracene-1,3,7-trione 270405 Y Y 0.835806451612903 1.01 0.293870967741936 155 6.85900322580645 155 potent 6.8605 6.8605 3.65223746163988 3.63678570272337 Yes 1.88641854670254 3.22371429727663 C30H26O10 CC1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)C1C)c4c(O)cc(O)c5c(O)c6C(=O)C(C)C(C)Oc6cc45 RHNVLFNWDGWACV-UHFFFAOYSA-N 5,6,8,5',6',8'-Hexahydroxy-2,3,2',3'-tetramethyl-2,3,2',3'-tetrahydro-[9,9']bi[benzo[g]chromenyl]-4,4'-dione, SID26665193, SID462348, SID46501204 548275 Y Y 0.267142857142857 1.01 0.0242857142857143 70 6.97036964285714 70 potent 7.039125 6.97036964285714 3.75489574053245 3.75489574053245 No 1.85634172677954 3.21547390232469 C23H30Cl3N3O Cl.COc1ccc2nc3ccccc3c(NCCCCCN(CCCl)CCCl)c2c1 YYVDHCIORLGSGC-UHFFFAOYSA-N N,N-Bis-(2-chloro-ethyl)-N'-(2-methoxy-acridin-9-yl)-pentane-1,5-diamine hydrochloride, SID498505 273064 N, Y 0.135 0.635 0.135 8 6.21246875 8 6.21246875 5.30067647289218 5.30067647289218 Yes 1.1720143234115 0.91179227710782 C36H42O12 CC1=C(CO)C(=O)Oc2c3[C@@H](OC(=O)C45CCC(C)(C(=O)O4)C5(C)C)[C@@H](OC(=O)C67CCC(C)(C(=O)O6)C7(C)C)C(C)(C)Oc3ccc12 GDMNMKRAQFJSGD-QYWJQYFGSA-N (3'R,4'R)-3',4'-Di-O-(S)-camphanoyl-3-hydroxymethyl-4-methyl-(+)-cis-khellactone, 3-hydroxymethyl-4,8,8-trimethyl-2-oxo-9,10-di(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-ylcarbonyloxy)-9,10-dihydro-2H,8H-pyrano[2,3-f]chromene, HMDCK 273695 Y 0.51 1.01 0.51 2 4.99518303571428 2 4.99518303571428 4.302625 4.302625 Yes 1.16096174677419 0.69255803571428 C46H46ClN4O3.Cl [Cl-].Cc1c2cc[n+](CC(=O)NCCCCCNCCOc3ccc(cc3)\C(=C(\Cl)/c4ccccc4)\c5ccccc5)cc2c(C)c6c7cc(O)ccc7[nH]c16 NCXWNJMODYYWNM-ZFKMVVBZSA-N 2-[(5-{2-[4-(2-Chloro-1,2-diphenyl-vinyl)-phenoxy]-ethylamino}-pentylcarbamoyl)-methyl]-9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium chloride 274056 Y 0.51 1.01 0.51 2 5.50628796999371 2 5.50628796999371 5.06500047102296 5.06500047102296 Yes 1.0871248682987 0.44128749897075 C65H61ClN6O5.2Cl [Cl-].[Cl-].Cc1c2cc[n+](CC(=O)NCCCCCN(CCOc3ccc(cc3)\C(=C(\Cl)/c4ccccc4)\c5ccccc5)C(=O)C[n+]6ccc7c(C)c8[nH]c9ccc(O)cc9c8c(C)c7c6)cc2c(C)c%10c%11cc(O)ccc%11[nH]c1%10 DPAYYBSATIPJDQ-IWRWKBIVSA-N N-{2-[4-(2-Chloro-1,2-diphenyl-vinyl)-phenoxy]-ethyl}-2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-yl)-N-{5-[2-(9-hydroxy-5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-yl)-acetylamino]-pentyl}-acetamide;2-ium-chloride 273348 Y 1.01 1.01 0.343333333333333 3 5.97298660714286 3 5.97298660714286 5.07580328217703 5.07580328217703 Yes 1.17675691414523 0.89718332496583 C24H29NO6 COc1cc2CC[C@H](NC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)OC(C)C BIRGRRGPNNYMME-SFHVURJKSA-N N-(10-Isopropoxy-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 273382 Y 1.01 1.01 0.343333333333333 3 8.18013392857143 3 8.18013392857143 4.54930218639546 4.54930218639546 Yes 1.79810740052262 3.63083174217597 C24H29NO6 CCCOC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C OEVBYEYQDKXLFG-SFHVURJKSA-N N-(1,2,3-Trimethoxy-9-oxo-10-propoxy-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 278070 Y 0.51 1.01 0.51 2 6.56005357142858 2 6.56005357142858 4.78791406659992 4.78791406659992 Yes 1.37012767568051 1.77213950482866 C49H57NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(cc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C XSPQSULOKGHGFZ-MUQZGBOESA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(4-phenylphenyl)propanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, docetaxel analogue 278071 Y 1.01 1.01 1.01 1 7.23907142857143 1 7.23907142857143 7.47847606703572 7.47847606703572 Yes 0.967987510246966 -0.23940463846429 C46H57NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(cc6)C(=C)C)C(=C([C@@H](O)C3=O)C5(C)C)C QUNXKUVMZDHZML-FTCBEXCOSA-N docetaxel analogue 278228 N, Y 0.51 0.51 0.51 2 6.0974375 2 6.0974375 6.71728032626883 6.71728032626883 Yes 0.907724138913058 -0.61984282626883 C45H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(cc6)C#C)C(=C([C@@H](O)C3=O)C5(C)C)C KZRINEMDFSORCT-OAGWZNDDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-ethynylphenyl)-2-hydroxypropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, docetaxel analogue 278229 N, Y 0.51 0.51 0.51 2 7.4985625 2 7.4985625 6.34198091580485 6.34198091580485 Yes 1.18236913663881 1.15658158419515 C50H57NO15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(cc6)C(=O)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C OMQAQZGDRCRRBT-UPTBTMBVSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-(4-benzoylphenyl)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxypropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, docetaxel analogue 278231 Y 0.51 1.01 0.51 2 7.56357142857144 2 7.56357142857144 6.22632618271772 6.22632618271772 Yes 1.21477275790104 1.33724524585372 C45H55NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(C=C)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C FSIUZEMUARGODB-OAGWZNDDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(4-ethenylphenyl)-2-hydroxypropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, docetaxel analogue 278744 Y 0.51 1.01 0.51 2 7.65092857142858 2 7.65092857142858 6.57325705276704 6.57325705276704 Yes 1.16394787393989 1.07767151866154 C44H55NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccc(C)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C HKGIYWQMHCGEJX-BGKJQISDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(4-methylphenyl)propanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, docetaxel analogue 280374 Y 1.01 1.01 0.51 2 5.19699375 2 5.19699375 4.55874771736656 4.55874771736656 Yes 1.14000468378674 0.63824603263344 C21H18N2O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CO)c5ccccc5nc34)C2=O HPDRGGNSEBLDKL-NRFANRHFSA-N (S)-4-Ethyl-4-hydroxy-11-hydroxymethyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione, (S)-4-ethyl-4-hydroxy-11-hydroxymethyl-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 280646 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.11047013888889 3 6.11047013888889 4.43927376286472 4.43927376286472 Yes 1.37645715612405 1.67119637602417 C23H31N5O4 COCCNCCNc1ccc(NCCNCCOC)c2C(=O)c3cnccc3C(=O)c12 QZIGILJWAQNNFB-UHFFFAOYSA-N 6,9-Bis-[2-(2-methoxy-ethylamino)-ethylamino]-benzo[g]isoquinoline-5,10-dione 553969 Y 0.343333333333333 1.01 0.343333333333333 3 6.96875119047619 3 6.96875119047619 5.38845064657168 5.38845064657168 Yes 1.29327549745862 1.58030054390451 C24H28N2O7S3 C[C@H]1NC(=O)C[C@@]2(CC\C(=C\[C@@H](OC(=O)C)C(=O)\C=C\C=C/c3csc1n3)\C)[S+]([O-])SC(=O)[C@]2(C)O XDOZPBSXFPPHIQ-VJHQZIIMSA-N Leinamycin derivative 553964 N, Y 1.01 0.343333333333333 0.343333333333333 3 6.78990476190477 3 6.78990476190477 4.76712630418175 4.76712630418175 Yes 1.42431820108241 2.02277845772302 C25H30N2O8S3 CCOC(=O)O[C@@H]1\C=C(/C)\CC[C@]2(CC(=O)N[C@H](C)c3nc(\C=C/C=C/C1=O)cs3)[S+]([O-])SC(=O)[C@]2(C)O BBMYPVWAZSUMJA-KOQUYDNPSA-N Leinamycin derivative 553971 Y 0.51 1.01 0.51 4 7.432765625 4 7.432765625 5.63687313640352 5.63687313640352 Yes 1.31859728703107 1.79589248859648 C23H29N3O6S3 CO\N=C\1/C=C/C=C\c2csc(n2)[C@@H](C)NC(=O)C[C@@]3(CC\C(=C\[C@H]1O)\C)[S+]([O-])SC(=O)[C@]3(C)O UZHTYSYNJYZVAJ-UELYYIIYSA-N Leinamycin derivative 553973 Y 1.01 1.01 1.01 1 7.12779464285715 1 7.12779464285715 5.52730524390899 5.52730524390899 Yes 1.28956052331502 1.60048939894816 C22H27N3O6S3 C[C@H]1NC(=O)C[C@@]2(CC\C(=C\[C@@H](O)\C(=N\O)\C=C\C=C/c3csc1n3)\C)[S+]([O-])SC(=O)[C@]2(C)O QMFFDMMFELWLEP-ZFPZSUGHSA-N Leinamycin derivative 553974 N, Y 1.01 0.343333333333333 0.343333333333333 3 8.08539583333334 3 8.08539583333333 4.78466357772321 4.78466357772321 Yes 1.68985670611784 3.30073225561012 C28H36N2O8S3 COC1(CCOCC1)O[C@@H]2\C=C(/C)\CC[C@]3(CC(=O)N[C@H](C)c4nc(\C=C/C=C/C2=O)cs4)[S+]([O-])SC(=O)[C@]3(C)O XYWSFNIUAPYOQD-HAACLVBGSA-N Leinamycin derivative 553970 Y 0.343333333333333 1.01 0.343333333333333 3 6.84945357142857 3 6.84945357142857 4.19737074026052 4.19737074026052 Yes 1.63184383636396 2.65208283116805 C27H34N2O7S3 C[C@H]1NC(=O)C[C@@]2(CC\C(=C\[C@@H](OC3CCCCO3)C(=O)\C=C\C=C/c4csc1n4)\C)[S+]([O-])SC(=O)[C@]2(C)O IQPXCXYDQFNCEG-VQOLDOJYSA-N Leinamycin derivative 553968 N, Y 1.01 0.343333333333333 0.343333333333333 3 7.74975 3 7.74975 3.78014525474439 3.78014525474439 Yes 2.05011963238011 3.96960474525561 C26H30N2O8S3 C[C@H]1NC(=O)C[C@@]2(CC\C(=C\[C@@H](OC(=O)C)C(=O)\C=C\C=C/c3csc1n3)\C)[S+]([O-])SC(=O)[C@]2(C)OC(=O)C RUGXHUCSZKNWKV-BUOUDBDLSA-N Leinamycin derivative 553961 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.67943095238095 3 5.67943095238095 4.40494991187129 4.40494991187129 Yes 1.28932929227525 1.27448104050966 C29H36N2O7S3 C[C@H]1NC(=O)C[C@@]2(CC\C(=C\[C@@H](OC(=O)C3CCCCC3)C(=O)\C=C\C=C/c4csc1n4)\C)[S+]([O-])SC(=O)[C@]2(C)O DDZYKANHDHWHFK-PQKKXFPASA-N Leinamycin derivative 286882 Y 1.01 1.01 1.01 3 5.5790625 3 5.5790625 5.1417336495076 4.92951893648369 Yes 1.13176611590007 0.64954356351631 C46H60N4O13 CO[C@H]1C[C@H](C)CC2=C(NCCOCCOc3ccc4C(=O)C=C(Oc4c3C)N5CCOCC5)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]1O)\C)\C)C2=O LOXWOPORKHQQIO-HQUDRRMOSA-N Carbamic acid 13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-{2-[2-(8-methyl-2-morpholin-4-yl-4-oxo-4H-chromen-7-yloxy)-ethoxy]-ethylamino}-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 287018 Y 1.01 1.01 1.01 3 5.5180625 3 5.51806250000001 6.03691357585717 5.66427357071223 Yes 0.974187145291106 -0.146211070712224 C45H58N4O13 CO[C@H]1C[C@H](C)CC2=C(NCCOCCOc3ccc4C(=O)C=C(Oc4c3)N5CCOCC5)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]1O)\C)\C)C2=O SDVFDEGIQAJBGL-FJAINQQOSA-N Carbamic acid 13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-{2-[2-(2-morpholin-4-yl-4-oxo-4H-chromen-7-yloxy)-ethoxy]-ethylamino}-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 287748 Y 1.01 1.01 1.01 3 5.788375 3 5.788375 6.1298619148358 5.93019092160672 Yes 0.976085774727756 -0.141815921606721 C44H52N4O11 CO[C@H]1C[C@H](C)CC2=C(NCC#Cc3cccc4C(=O)C=C(Oc34)N5CCOCC5)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]1O)\C)\C)C2=O ZMZJIOHJCCXSRT-LWMIGWEBSA-N Carbamic acid 13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(2-morpholin-4-yl-4-oxo-4H-chromen-8-yl)-prop-2-ynylamino]-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 287178 Y 1.01 1.01 1.01 3 5.5845 3 5.5845 4.90082592757169 4.92951893648369 Yes 1.13286916471073 0.654981063516311 C44H56N4O12 CO[C@H]1C[C@H](C)CC2=C(NCCCOc3ccc4C(=O)C=C(Oc4c3)N5CCOCC5)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]1O)\C)\C)C2=O LYHOCELDLSUJRM-YKYPMOCKSA-N Carbamic acid 13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(2-morpholin-4-yl-4-oxo-4H-chromen-7-yloxy)-propylamino]-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 287179 Y 1.01 1.01 1.01 3 5.49215625 3 5.49215625 4.90739283439257 5.07930485478201 Yes 1.08128108216015 0.41285139521799 C45H58N4O12 CO[C@H]1C[C@H](C)CC2=C(NCCCCOc3ccc4C(=O)C=C(Oc4c3)N5CCOCC5)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]1O)\C)\C)C2=O RNEIVUJDZFEHCS-LDQBKUDJSA-N Carbamic acid 13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[4-(2-morpholin-4-yl-4-oxo-4H-chromen-7-yloxy)-butylamino]-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 286660 Y 0.76 1.01 0.76 4 5.02788839285714 4 5.02788839285714 6.4433444346292 6.94506873527714 Yes 0.723950846925132 -1.91718034242 C46H60N4O12 CO[C@H]1C[C@H](C)CC2=C(NCCCCCOc3ccc4C(=O)C=C(Oc4c3)N5CCOCC5)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]1O)\C)\C)C2=O JNPSLFCPGYBVME-BCTNQBMCSA-N Carbamic acid 13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[5-(2-morpholin-4-yl-4-oxo-4H-chromen-7-yloxy)-pentylamino]-3,20,22-trioxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl ester 990494 Y Y 0.894393063583815 1.01 0.501329479768786 173 7.2058731678365 173 potent 7.17314285714286 7.17314285714286 5.37906112928604 5.39685862127411 Yes 1.3291329939359 1.77628423586875 C33H36O10 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)CC(=O)O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H]5C=CC(=O)[C@@]35C)OC(=O)C4=C)[C@@]6(C)[C@H]1C=CC6=O YTQIEACOYYTJSM-SGTGAOPFSA-N Malonic acid bis-(4a,8-dimethyl-3-methylene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-azuleno[6,5-b]furan-4-yl) ester, SID26725274, SID457203 650075 Y N, Y 0.930634920634921 0.486190476190476 0.0576190476190476 63 6.37440575396825 63 potent 7.396375 6.37440575396826 3.58025085811736 3.58025085811736 No 1.78043550761696 2.7941548958509 C35H40O10 C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](OC(=O)CCCC(=O)O[C@H]3[C@H]4[C@@H](C[C@@H](C)[C@@H]5C=CC(=O)[C@@]35C)OC(=O)C4=C)[C@@]6(C)[C@H]1C=CC6=O PCLGLSWYMVOCFV-VSUOEQHXSA-N Pentanedioic acid bis-(4a,8-dimethyl-3-methylene-2,5-dioxo-2,3,3a,4,4a,5,7a,8,9,9a-decahydro-azuleno[6,5-b]furan-4-yl) ester, SID463804 289440 N, Y 1.01 0.51 0.51 2 6.913975 2 6.913975 3.75099745105992 3.75099745105992 Yes 1.84323638984247 3.16297754894008 C22H22O8 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)Cc4c(O)c5OCOc5cc24 HLBPOYVRLSXWJJ-UZCIPKQKSA-N (5R,5aS,8aR)-10-Hydroxy-5-(3,4,5-trimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 293175 Y 1.01 1.01 0.51 2 7.388225 2 7.388225 3.94894345220989 3.94894345220989 Yes 1.870937147977 3.43928154779011 C21H20O8 COc1cc(cc(OC)c1O)[C@H]2[C@H]3[C@H](COC3=O)Cc4c(O)c5OCOc5cc24 JGGWNGRBXJWAOC-LZVXQISVSA-N (5R,5aS,8aR)-10-Hydroxy-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 290449 Y 1.01 1.01 0.51 2 5.08654017857144 2 5.08654017857144 5.09692408506168 5.09692408506168 Yes 0.997962711173063 -0.0103839064902402 C37H38N4O14 CCc1c2CN3C(CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc5ccc(OC(=O)N(C)c6cc(ccc6OC7CC(C(O)C(O)C7O)C(=O)O)[N+](=O)[O-])cc15 HLUUNUKJKGFJFF-NUDAKHLHSA-N 5-{2-[((S)-4,11-Diethyl-4-hydroxy-3,13-dioxo-3,4,5,5a,12,13-hexahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yloxycarbonyl)-methyl-amino]-4-nitro-phenoxy}-2,3,4-trihydroxy-cyclohexanecarboxylic acid 291459 Y Y 0.44421052631579 1.01 0.246842105263158 76 6.24854262609649 76 potent 7.25 7.19849571078431 2.80533508665236 2.53071381152056 Yes 2 2.84445269078417 4.66778189926375 C22H24O6S COc1cc2CC[C@H](OC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC LLSIBTDXBWUAIU-KRWDZBQOSA-N Acetic acid (S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester, SID522906 291812 N, Y 1.01 0.51 1.01 20 5.95771 20 6.01414210526316 4.58619685820915 4.66580949968312 Yes 1.28898149520927 1.34833260558004 C20H20O5S COc1cc2CCC(=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC LMBIHYWAZRMYEM-UHFFFAOYSA-N 1,2,3-Trimethoxy-10-methylsulfanyl-5,6-dihydro-benzo[a]heptalene-7,9-dione, Thiocolchicone, thiocolchicone THIOCOLCHICONE 291953 Y Y 0.4475 1.01 0.26 80 7.88077238002232 80 ultrapotent 8.89175 8.73356462640978 5.18041132786211 5.58703477009379 Yes 1.56318422665967 3.14652985631599 C20H22O5S COc1cc2CC[C@H](O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC JHFPQOLAHRTDAC-AWEZNQCLSA-N (S)-7-Hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one, SID522904 289629 Y 1.01 1.01 1.01 15 7.25 15 7.25 2 2 Yes 3.625 5.25 C22H24O6S COc1cc2CCC(OC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC LLSIBTDXBWUAIU-UHFFFAOYSA-N Acetic acid 1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester 552970 Y 1.01 1.01 1.01 15 7.25 15 7.25 2 2 Yes 3.625 5.25 C26H26ClNO6S Cl.COc1cc2CCC(OC(=O)c3ccncc3)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC WNOUNTAWOJOWKP-UHFFFAOYSA-N Isonicotinic acid 1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester hydrochloride 289939 Y 1.01 1.01 1.01 15 7.25 15 7.25 2 2 Yes 3.625 5.25 C26H25NO6S COc1cc2CCC(OC(=O)c3ccncc3)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC CWATZKGHUVXYMO-UHFFFAOYSA-N Isonicotinic acid 1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester 289949 Y 1.01 1.01 1.01 15 7.25 15 7.25 2 2 Yes 3.625 5.25 C26H25NO6S COc1cc2CCC(OC(=O)c3cccnc3)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC VCWMHILAEOTGBY-UHFFFAOYSA-N Nicotinic acid 1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester 290166 Y 1.01 1.01 0.954444444444444 18 6.98839186507937 18 7.08699579831933 3.7634505409423 3.18027168521323 Yes 2.22842464411784 3.9067241131061 C22H24O6S COc1cc2CC[C@@H](OC(=O)C)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC LLSIBTDXBWUAIU-QGZVFWFLSA-N Acetic acid (R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester 292468 Y 1.01 1.01 1.01 15 8.89175 15 8.89175 5.70050733713036 5.70050733713036 Yes 1.5598173064498 3.19124266286964 C20H22O5S COc1cc2CCC(O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC JHFPQOLAHRTDAC-UHFFFAOYSA-N 7-Hydroxy-1,2,3-trimethoxy-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one 293829 Y 1.01 1.01 0.676666666666667 3 6.63796875 3 6.63796875 4.87545391914001 4.87545391914001 Yes 1.36150784318579 1.76251483085999 C21H20O8 COc1cc(cc(OC)c1O)[C@H]2[C@H]3C(=O)OC[C@@]3(CO)c4cc5OCOc5cc24 NYIWBENTHIIFNL-LQWHRVPQSA-N 9-(4-Hydroxy-3,5-dimethoxy-phenyl)-3a-hydroxymethyl-3,3a,9,9a-tetrahydro-2,5,7-trioxa-cyclopenta[a]-s-indacen-1-one 293914 Y 1.01 1.01 0.676666666666667 3 6.10395089285715 3 6.10395089285715 5.43026420923477 5.43026420923477 Yes 1.12406149271277 0.673686683622376 C22H22O8 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3C(=O)OC[C@@]3(CO)c4cc5OCOc5cc24 SNRUGSVYKRECQG-DXIQSLLYSA-N 3a-Hydroxymethyl-9-(3,4,5-trimethoxy-phenyl)-3,3a,9,9a-tetrahydro-2,5,7-trioxa-cyclopenta[a]-s-indacen-1-one 293915 N, Y 1.01 0.343333333333333 0.676666666666667 3 7.51596875 3 7.51596875 4.33255802490729 4.33255802490729 Yes 1.73476470639094 3.18341072509271 C21H20O8 COc1cc(cc(OC)c1O)[C@@H]2c3cc4OCOc4cc3[C@@H](O)[C@@]25CCOC5=O UGTGWCLMXQQQFN-YFVAEKQCSA-N 5'-hydroxy-7'-(4-hydroxy-3,5-dimethoxyphenyl)-(3'R,5'R,7'R)-spiro[5H-furan-3,6'-(6',7'-dihydro-5'H-indeno[5,6-d][1,3]dioxole)]-2-one 294264 N, Y 1.01 0.343333333333333 0.676666666666667 3 7.51596875 3 7.51596875 4.57928789144296 4.57928789144296 Yes 1.64129640419521 2.93668085855704 C21H20O8 COc1cc(cc(OC)c1O)[C@@H]2c3cc4OCOc4cc3[C@H](O)[C@@]25CCOC5=O UGTGWCLMXQQQFN-SLYNCCJLSA-N 5'-hydroxy-7'-(4-hydroxy-3,5-dimethoxyphenyl)-(3'R,5'S,7'R)-spiro[5H-furan-3,6'-(6',7'-dihydro-5'H-indeno[5,6-d][1,3]dioxole)]-2-one 294380 Y 1.01 1.01 0.676666666666667 3 6.66128125 3 6.66128125 4.44089419689314 4.44089419689314 Yes 1.49998647899791 2.22038705310686 C22H22O8 COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](O)[C@@]25CCOC5=O VEESRWLNYSVZJN-KAGYGMCKSA-N 5'-hydroxy-7'-(3,4,5-trimethoxyphenyl)-(3'R,5'S,7'R)-spiro[5H-furan-3,6'-(6',7'-dihydro-5'H-indeno[5,6-d][1,3]dioxole)]-2-one 1542779 Y 1.01 1.01 1.01 5 5.15153452380953 5 5.15153452380952 5.26002536093502 5.26002536093502 Yes 5.93086443738691 0.979374465010904 -0.108490837125496 C34H54O8S C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CCSCC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]46OO5)O[C@@H]7O[C@]8(C)CC[C@@H]1[C@]27OO8 SONOEGJPRKBJAA-CIQAQWQYSA-N 1,5,9-trimethyl-10-{2-[2-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl)ethylsulfanyl]ethyl}-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane 1542798 N, Y 1.01 0.81 1.01 5 5.30570476190477 5 5.30570476190477 5.83534943585875 5.83534943585875 Yes 4.41896901216974 0.909235140110159 -0.52964467395398 C39H63N3O10 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CCNC(=O)CC[C@H](N)C(=O)NCC[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@]46OO5)O[C@@H]7O[C@]8(C)CC[C@@H]1[C@]27OO8 RKSAZUUVCGZRNE-SGYVWVTLSA-N 1N,5N-di[2-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl)ethyl]-2-aminopentanediamide 1542799 N, Y 1.01 0.41 1.01 5 6.94693739554011 5 6.94693739554011 5.83045080472326 5.83045080472326 Yes 6.03613309969521 1.19149232678756 1.11648659081685 C57H89N3O15 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CCNC(=O)CC[C@H](NC(=O)CC[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(=O)NCC[C@H]7O[C@@H]8O[C@]9(C)CC[C@H]%10[C@H](C)CC[C@@H]([C@H]7C)[C@]8%10OO9)O[C@@H]%11O[C@]%12(C)CC[C@@H]1[C@]2%11OO%12 XGNWNLOBVKYAFF-DAPVHRNLSA-N 1N,5N-di[2-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl)ethyl]-2-[2-(1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-10-yl)ethylcarboxamido]pentanediamide 294228 Y 1.01 1.01 1.01 1 8.53692261904764 1 8.53692261904764 5.58654968987159 5.58654968987159 Yes 1.52812077095189 2.95037292917605 C43H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)C(NC(=O)OC(C)(C)C)C(O)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C JDLLUOFFUJQDGY-JVKIQOFJSA-N (2'R,3'S) 1,9,12-trihydroxy-10,14,17,17-tetramethyl-4-methylcarbonyloxy-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-hydroxy-2-aminoformyltert-butyl ester-3-phenylpropanoate 112276 Y 1.01 1.01 0.81 10 5.5180625 10 5.5180625 7.91972864445344 7.91972864445344 Yes 0.696748935187894 -2.40166614445344 C45H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C LEMYAXKYCOBYOJ-OAGWZNDDSA-N (2'R,3'S) 1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 2-hydroxy-3-aminoformyl tert-butyl ester-3-phenylpropanoate, docetaxol 461812 N, Y 0.0884313725490196 0.990392156862745 0.0786274509803922 102 7.652375 102 7.652375 6.9354505764988 6.92715035190736 No 7.273 1.10469307164568 0.725224648092642 C29H42Cl2N2O4 Cl.Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 JROGBPMEKVAPEH-GXGBFOEMSA-N (2S,3R,11bS)-2-((R)-6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinolin-1-ylmethyl)-3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline dihydrochloride, Emetine, Emetine Dihydrochloride, Emetine Hydrochloride, Emetine dihydrochloride, SID144207595, SID50106243 EMETINE DIHYDROCHLORIDE 1064522 N, Y 0.581428571428571 0.724285714285714 0.867142857142857 7 6.700525 7 6.28977916666667 5.62227382920346 5.67880192241971 Yes 1.10758910992032 0.610977244246956 C30H46O9 CO[C@H]1C[C@H](O[C@H]2CC[C@]3(OC)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O UWRLEUQPRUZEBA-NECIELHISA-N 5,14-Dihydroxy-3-(5-hydroxy-4-methoxy-6-methyl-tetrahydro-pyran-2-yloxy)-13-methyl-17-(5-oxo-2,5-dihydro-furan-3-yl)-hexadecahydro-cyclopenta[a]phenanthrene-10-carbaldehyde, CYMARIN, Cymarin, cymarin CYMARIN 303465 N, Y 1.01 0.343333333333333 0.343333333333333 3 5.96110714285714 3 5.96110714285714 7.13515111089698 7.13515111089698 Yes 0.835456327442483 -1.17404396803984 C43H51Br2NO13 C[C@@H](Br)[C@@](C)(Br)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 UBMJCZMUDZWWMC-BMNWPFICSA-N Deacetylcephalomannine derivative 303466 N, Y 1.01 0.343333333333333 0.343333333333333 3 5.87375 3 5.87375 7.24103455687427 7.24103455687427 Yes 0.811175523865407 -1.36728455687427 C43H51Br2NO13 C[C@H](Br)[C@](C)(Br)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 UBMJCZMUDZWWMC-ZIDDLKTBSA-N Deacetylcephalomannine derivative 304244 N, Y 0.135 0.26 0.135 8 5.32109140625 8 5.24605104166667 5.78690639626424 6.05749924135618 Yes 0.866042377001133 -0.811448199689513 C24H25N7O2S2 Cn1cnc(c1)S(=O)(=O)N(Cc2ccsc2)C3CN(Cc4cncn4C)c5ccc(cc5C3)C#N RYTREGFJFCUMBB-UHFFFAOYSA-N 1-Methyl-1H-imidazole-4-sulfonic acid [6-cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-thiophen-3-ylmethyl-amide, N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)-1-methyl-N-(thiophen-3-ylmethyl)-1H-imidazole-4-sulfonamide 306460 Y 1.01 1.01 1.01 3 5.04860833333333 3 5.04860833333333 3.85382331059503 3.85382331059503 Yes 6.2943581688552 1.31002589544092 1.1947850227383 C28H26N3O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OCCC[n+]6cccc(O)c6)ccc5nc34)C2=O LOOPEEQXAXKFSZ-NDEPHWFRSA-O 1-[3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yloxy)-propyl]-3-hydroxy-pyridinium 306367 N, Y 1.01 0.343333333333333 1.01 3 5.0178875 3 5.0178875 4.94144011454582 4.94144011454582 Yes 7.51851393987789 1.01547066921425 0.0764473854541796 C29H28N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OCCC[n+]6cccc(C)c6)ccc5nc34)C2=O VWIHVXLWXHIZKX-LJAQVGFWSA-N 1-[3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yloxy)-propyl]-3-methyl-pyridinium 306447 N, Y 1.01 0.343333333333333 1.01 3 5.15455625 3 5.15455625 4.34809620124454 4.34809620124454 Yes 4.95716676243298 1.18547428838502 0.80646004875546 C29H26N3O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OCC[n+]6cccc(c6)C(=O)C)ccc5nc34)C2=O MRCSKWNYAGQGBX-LJAQVGFWSA-N 3-Acetyl-1-[2-((S)-4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yloxy)-ethyl]-pyridinium 306463 N, Y 1.01 0.676666666666667 1.01 3 5.161125 3 5.161125 4.54434271101047 4.54434271101047 Yes 5.63609534214415 1.13572530247227 0.61678228898953 C28H24N3O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OCC[n+]6cccc(C=O)c6)ccc5nc34)C2=O IOINVTXHLVMTEO-NDEPHWFRSA-N 1-[2-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yloxy)-ethyl]-3-formyl-pyridinium 306562 N, Y 1.01 0.343333333333333 1.01 3 6.060384375 3 6.060384375 4.55649465432767 4.55649465432767 Yes 5.64461545243479 1.33005409525587 1.50388972067233 C28H24N3O7 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OCC[n+]6cccc(c6)C(=O)O)ccc5nc34)C2=O HEQFQESEGNQFAG-NDEPHWFRSA-O 3-Carboxy-1-[2-((S)-4-ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yloxy)-ethyl]-pyridinium 306578 N, Y 1.01 0.343333333333333 1.01 3 5.01721875 3 5.01721875 4.76341708520303 4.76341708520303 Yes 6.65261554456939 1.05328142807091 0.25380166479697 C28H26N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OCCC[n+]6ccccc6)ccc5nc34)C2=O FXOLWRREUNRSBP-NDEPHWFRSA-N 1-[3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yloxy)-propyl]-pyridinium 307186 Y 1.01 1.01 1.01 2 6.0974375 2 6.0974375 8.52093519653278 8.52093519653278 Yes 0.715583132527646 -2.42349769653278 C43H56ClNO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(Cl)c3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C SVRRHQYVJSIUMO-LYEXFJIESA-N Taxoid 307187 Y 1.01 1.01 0.51 2 5.99635714285715 2 5.99635714285715 8.68459414891925 8.68459414891925 Yes 0.690459109548989 -2.6882370060621 C43H55F2NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(F)cc(F)c3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C ZXELOGPTECALAN-LYEXFJIESA-N Taxoid 307188 Y 1.01 1.01 1.01 10 5.90900000000001 10 5.90900000000001 8.8613827898731 8.8613827898731 Yes 9.825 0.666825950319276 -2.95238278987309 C44H59NO16 COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C NGFBCBPGTFZFPQ-CEMBKFKISA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-acetyl-3'-dephenyl-3'-(2-methylprop-1-enyl)docetaxel, 2-Debenzoyl-2-(3-methoxybenzoyl)-10-acetyl-3-dephenyl-3-(2-methylprop-1-enyl)docetaxel, Taxoid 307189 Y 1.01 1.01 0.76 4 5.51806250000001 4 5.51806250000001 7.11777644450071 7.11777644450071 Yes 0.775250886709618 -1.5997139445007 C45H61NO17 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C JNDLLXUTGNVBHV-BVFUIJFGSA-N Paclitaxel derivative, Taxoid 307190 Y 1.01 1.01 1.01 2 5.99635714285715 2 5.99635714285715 8.48081421487001 8.48081421487001 Yes 0.707049699584659 -2.48445707201286 C45H62N2O15 CN(C)c1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)OC(=O)C ZDYFUBQFGLDMFG-WQWSETHTSA-N Taxoid 307667 Y Y 0.962380952380952 1.01 0.295714285714286 84 7.60534630102041 84 potent 7.247875 7.247875 5.17318331670584 5.17318331670584 Yes 8.88 1.4010473931195 2.07469168329416 C45H49N9O6 CN(C)CCN1C(=O)N2c3ccccc3C(=O)c4c(NCCCN(C)CCCNc5ccc6C(=O)N(CCN(C)C)C(=O)N7c8ccccc8C(=O)c5c67)ccc(C1=O)c24 FRNLBJJQLDHPJL-UHFFFAOYSA-N 2-(2-dimethylaminoethyl)-6-{3-[3-[2-(2-dimethylaminoethyl)-1,3,7-trioxo-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridin-6-ylamino]propyl(methyl)amino]propylamino}-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridine-1,3,7-trione, SID530876 454777 Y 0.51 1.01 0.26 4 6.0806453125 4 6.0806453125 5.20978464896678 4.71841666666667 Yes 1.28870461048021 1.36222864583333 C48H73N7O10 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N JIDCQMLFDUZVGM-LNWSHRPOSA-N (2S,5S,8S,27S,30S)-1-amino-27-(2-amino-2-oxoethyl)-2,30-dibenzyl-8-((S)-1-hydroxyethyl)-5-isobutyl-1,4,7,10,25,28-hexaoxo-3,6,9,26,29-pentaazahentriacontan-31-oic acid, (S)-2-[(S)-3-Carbamoyl-2-(15-{(S)-1-[(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-3-methyl-butylcarbamoyl]-2-hydroxy-propylcarbamoyl}-pentadecanoylamino)-propionylamino]-3-phenyl-propionic acid 310024 N, Y 1.01 0.676666666666667 1.01 3 6.48119270833334 3 6.070875 5.31549792997343 4.58929870280073 Yes 1.32283283201747 1.48157629719927 C27H19ClN2O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc6OCOc6cc5c4c7ccc(Cl)cc7)C2=O YTEMFWSDLINXNE-MHZLTWQESA-N 7-ethyl-7-hydroxy-14-(4-methylphenyl)-(7S)-7,8,11,13-tetrahydro-10H-[1,3]dioxolo[5,4-g]pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-8,11-dione 309930 N, Y 1.01 0.676666666666667 1.01 3 6.26140104166668 3 6.055375 6.63290965510908 7.32179241284268 Yes 0.827034509934843 -1.26641741284268 C28H19F3N2O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc6OCOc6cc5c4c7ccc(cc7)C(F)(F)F)C2=O WLSIGMVEGURPOY-MHZLTWQESA-N 7-ethyl-7-hydroxy-14-(4-trifluoromethylphenyl)-(7S)-7,8,11,13-tetrahydro-10H-[1,3]dioxolo[5,4-g]pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-8,11-dione 310273 N, Y 1.01 0.343333333333333 1.01 3 6.33507291666667 3 6.36915625 7.20104220628107 7.04019292799686 Yes 0.904684902124154 -0.67103667799686 C23H20N2O6 CCc1c2CN3C(=O)C4=C(C=C3c2nc5cc6OCOc6cc15)[C@@](O)(CC)C(=O)OC4 VPGWXOVUCCDEPV-QHCPKHFHSA-N 7,14-diethyl-7-hydroxy-(7S)-7,8,11,13-tetrahydro-10H-[1,3]dioxolo[5,4-g]pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-8,11-dione 311512 Y 1.01 1.01 0.51 2 6.16693750000001 2 6.16693750000001 7.32495749622269 7.32495749622269 Yes 0.841907615597791 -1.15801999622268 C45H55NO17 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6occc6)C=C(C)C)OC(=O)C ROYOJHSOFZOTMX-HTMZLJNNSA-N Paclitaxel derivative 311513 N, Y 1.01 0.51 0.51 2 6.38954017857144 2 6.38954017857144 8.44465997682184 8.44465997682184 Yes 0.756636761706083 -2.0551197982504 C44H57NO16 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)\C=C\C)C=C(C)C)OC(=O)C JILHTFUATOLPAB-UAAYNOBUSA-N Paclitaxel derivative 311514 Y 1.01 1.01 0.51 2 5.83850000000001 2 5.83850000000001 8.389224321304 8.389224321304 Yes 0.695952304574029 -2.55072432130399 C47H57NO16 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)C=C(C)C)OC(=O)C UWJMHBOPPBGJRL-FMDNJGECSA-N Paclitaxel derivative 311515 Y 1.01 1.01 0.51 2 5.97 2 5.97 7.91579660316908 7.91579660316908 Yes 0.754188150515378 -1.94579660316908 C45H61NO17 CCCCOC(=O)N[C@@H](C=C(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(OC)ccc3OC)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C DBVIFHFBKORHML-JDOLJJNWSA-N Paclitaxel derivative 311516 Y 1.01 1.01 0.51 2 5.909 2 5.909 8.389224321304 8.389224321304 Yes 0.704355942061819 -2.480224321304 C45H55NO16S COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6cccs6)C=C(C)C)OC(=O)C PLFJIJBSYNIYMC-XJADDCIPSA-N Paclitaxel derivative 311441 Y 1.01 1.01 0.51 2 6.16693750000001 2 6.16693750000001 8.13355765463734 8.13355765463734 Yes 0.75820910871443 -1.96662015463733 C45H57NO18 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6occc6)OC(=O)C XRQUEEBVRFPGRD-OAGWZNDDSA-N Paclitaxel derivative 311442 Y 1.01 1.01 0.51 2 7.55221875000001 2 7.55221875000001 4.383814374729 4.383814374729 Yes 1.72275057847696 3.16840437527101 C45H51NO18 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6occc6)c7occc7)OC(=O)C MGYUEKPJZCPZGZ-MHHARFCSSA-N Paclitaxel derivative 311443 N, Y 1.01 0.51 0.51 2 6.16693750000001 2 6.16693750000001 6.11436993028456 6.11436993028456 Yes 1.00859738130254 0.0525675697154497 C44H53NO17 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)\C=C\C)c6occc6)OC(=O)C PMGFADSABSSKBE-ITKCMMRPSA-N Paclitaxel derivative 311444 Y 1.01 1.01 0.51 2 7.77482142857144 2 7.77482142857144 6.82940649775357 6.82940649775357 Yes 1.13843295623549 0.94541493081787 C47H53NO17 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7occc7)OC(=O)C MVSCLNXNJMYFAE-MZXODVADSA-N Paclitaxel derivative 311445 Y 1.01 1.01 0.51 2 6.38954017857144 2 6.38954017857144 7.447724321304 7.447724321304 Yes 0.857918459776276 -1.05818414273256 C45H57NO18 CCCCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(OC)ccc3OC)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6occc6 KCMZRAUPKIIHFB-MHHARFCSSA-N Paclitaxel derivative 311446 Y 1.01 1.01 0.51 2 7.55221875000001 2 7.55221875000001 7.07718199698813 7.07718199698813 Yes 1.06712230280556 0.475036753011881 C45H51NO17S COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6cccs6)c7occc7)OC(=O)C KBJVAMAPTOGVKJ-NYUQXHRYSA-N Paclitaxel derivative 311447 Y 1.01 1.01 0.51 2 5.05379464285715 2 5.05379464285715 8.146224321304 8.146224321304 Yes 0.620384910054646 -3.09242967844685 C45H55NO16S COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)C=C(C)C)c6cccs6)OC(=O)C GRAGMBTYRORWIG-PCGINMIGSA-N Paclitaxel derivative 311448 N, Y 1.01 0.51 0.51 2 5.909 2 5.909 7.36912416288936 7.36912416288936 Yes 0.801859199191881 -1.46012416288936 C45H57NO17S COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6cccs6)OC(=O)C NPOHOBSXSPNVHS-HPNZUTQWSA-N Paclitaxel derivative 311449 Y 1.01 1.01 0.51 2 7.55221875000001 2 7.55221875000001 7.32495749622269 7.32495749622269 Yes 1.03102560716489 0.22726125377732 C45H51NO17S COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6occc6)c7cccs7)OC(=O)C YHHNVRIYRGUJPP-NYUQXHRYSA-N Paclitaxel derivative 311450 Y 1.01 1.01 0.51 2 6.16693750000001 2 6.16693750000001 6.60775094503426 6.60775094503426 Yes 0.933288429194578 -0.44081344503425 C44H53NO16S COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)\C=C\C)c6cccs6)OC(=O)C DRRDXBQOCLERLQ-AHZROOQXSA-N Paclitaxel derivative 311384 Y 1.01 1.01 0.51 2 7.29428125 2 7.29428125 6.17243998950154 6.17243998950154 Yes 1.18175004737293 1.12184126049846 C47H53NO16S COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7cccs7)OC(=O)C IRNGQHNJWWNKQQ-ZWFLFICASA-N Paclitaxel derivative 311385 N, Y 1.01 0.51 0.51 2 5.99635714285715 2 5.99635714285715 6.01067951646283 6.01067951646283 Yes 0.997617178961804 -0.0143223736056806 C45H57NO17S CCCCOC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cc(OC)ccc3OC)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6cccs6 AWEOUTOTWJTTKO-NYUQXHRYSA-N Paclitaxel derivative 311386 Y 1.01 1.01 0.51 2 6.22976339285715 2 6.22976339285715 8.389224321304 8.389224321304 Yes 0.742591109053669 -2.15946092844685 C45H51NO16S2 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6cccs6)c7cccs7)OC(=O)C UJDXIQAIHGCAEF-PBAMGNSFSA-N Paclitaxel derivative 311387 Y 1.01 1.01 0.51 2 5.97 2 5.97 7.23540194066714 7.23540194066714 Yes 0.825109655131272 -1.26540194066714 C47H59NO17 COc1ccc(OC)c(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)OC(=O)C LQPWLVUEFGYOSX-MIDYMNAOSA-N Paclitaxel derivative 312069 N, Y 0.843333333333333 0.176666666666667 1.01 6 3.378875 6 5.30225 5.66695065154221 6.10011099839669 Yes 0.869205495013715 -0.79786099839669 C18H17NO4 COc1ccc2c(c[nH]c2c1)C(=O)c3cc(OC)cc(OC)c3 MRFRAQNSKCLEQW-UHFFFAOYSA-N (3,5-Dimethoxy-phenyl)-(6-methoxy-1H-indol-3-yl)-methanone 313238 N, Y 0.867142857142857 0.152857142857143 0.152857142857143 7 6.52064221938777 7 6.09902455357144 5.6390912619962 6.14020833333333 Yes 0.993292771592403 -0.0411837797618944 C34H49N3O5 CN[C@H](C(=O)N[C@@H](CC(C)(C)c1ccc(OC)cc1)C(=O)N(C)[C@H](\C=C(/C)\C(=O)O)C(C)C)C(C)(C)c2ccccc2 ZMKHEXSNQAYMQN-DHEYRDCKSA-N 4-{[4-(4-Methoxy-phenyl)-4-methyl-2-(3-methyl-2-methylamino-3-phenyl-butyrylamino)-pentanoyl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid 313290 N, Y 0.385 0.885 0.26 8 5.60755089285714 8 5.35374642857143 4.25140687030314 4.25140687030314 Yes 1.25928818198238 1.10233955826829 C21H24ClN7O2S Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(NCCN4CCOCC4)ncn3)s2 GROXMMDEKZLOIW-UHFFFAOYSA-N 2-[6-(2-Morpholin-4-yl-ethylamino)-pyrimidin-4-ylamino]-thiazole-5-carboxylic acid (2-chloro-6-methyl-phenyl)-amide, N-(2-chloro-6-methylphenyl)-2-(6-(2-morpholinoethylamino)pyrimidin-4-ylamino)thiazole-5-carboxamide 313194 Y Y 0.961807228915663 1.01 0.28710843373494 83 7.47775 83 potent 7.47775 7.47775 5.9628675621255 5.9628675621255 Yes 9.77333333333333 1.2540526721567 1.5148824378745 C45H49N9O8 CN(C)CCN1C(=O)N2c3ccc(O)cc3C(=O)c4c(NCCCN(C)CCCNc5ccc6C(=O)N(CCN(C)C)C(=O)N7c8ccc(O)cc8C(=O)c5c67)ccc(C1=O)c24 TYSQOYAQKRRQCQ-UHFFFAOYSA-N 2-(2-dimethylaminoethyl)-6-{3-[3-[2-(2-dimethylaminoethyl)-9-hydroxy-1,3,7-trioxo-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridin-6-ylamino]propyl(methyl)amino]propylamino}-9-hydroxy-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridine-1,3,7-trione, SID530879 313564 Y 1.01 1.01 1.01 1 7.38540625 1 7.38540625 6.24408435547494 6.24408435547494 Yes 1.18278450923302 1.14132189452506 C43H45N9O8 CN(C)CCN1C(=O)N2c3ccc(O)cc3C(=O)c4c(NCCN(C)CCNc5ccc6C(=O)N(CCN(C)C)C(=O)N7c8ccc(O)cc8C(=O)c5c67)ccc(C1=O)c24 ABZAFHRQSBPEDK-UHFFFAOYSA-N 2-(2-dimethylaminoethyl)-6-{2-[2-[2-(2-dimethylaminoethyl)-9-hydroxy-1,3,7-trioxo-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridin-6-ylamino]ethyl(methyl)amino]ethylamino}-9-hydroxy-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridine-1,3,7-trione 313565 Y Y 0.961807228915663 1.01 0.28710843373494 83 7.541125 83 potent 7.541125 7.541125 5.18356594939449 5.18356594939449 Yes 8.69 1.45481413251449 2.35755905060551 C45H47N11O10 CN(C)CCN1C(=O)N2c3ccc(cc3C(=O)c4c(NCCCN(C)CCCNc5ccc6C(=O)N(CCN(C)C)C(=O)N7c8ccc(cc8C(=O)c5c67)[N+](=O)[O-])ccc(C1=O)c24)[N+](=O)[O-] BKKYJBOYEAHDGS-UHFFFAOYSA-N 2-(2-dimethylaminoethyl)-6-{3-[3-[2-(2-dimethylaminoethyl)-9-nitro-1,3,7-trioxo-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridin-6-ylamino]propyl(methyl)amino]propylamino}-9-nitro-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridine-1,3,7-trione, SID530878 313347 Y Y 0.964022988505747 1.01 0.320344827586207 87 7.20228068555008 87 potent 6.781875 6.72658816964286 4.56315824572264 4.56315824572264 Yes 1.47410802067804 2.16342992392022 C43H51N11O2 CN(C)CCN1Nc2c3ccccc3nc4c(ccc1c24)C(=O)NCCCN(C)CCCNC(=O)c5ccc6N(CCN(C)C)Nc7c8ccccc8nc5c67 ZZJZHSITXLFMOZ-UHFFFAOYSA-N 5N-{3-[3-[2-(2-dimethylaminoethyl)-2,6-dihydropyrazolo[5,4,3-kl]acridin-5-ylcarboxamido]propyl(methyl)amino]propyl}-2-(2-dimethylaminoethyl)-2,6-dihydropyrazolo[5,4,3-kl]acridine-5-carboxamide, SID530871 313535 Y 1.01 1.01 1.01 1 7.1574375 1 7.1574375 5.67565858926945 5.67565858926945 Yes 1.26107611785037 1.48177891073055 C41H47N11O2 CN(C)CCN1Nc2c3ccccc3nc4c(ccc1c24)C(=O)NCCN(C)CCNC(=O)c5ccc6N(CCN(C)C)Nc7c8ccccc8nc5c67 IXKMQXWLWVIJPI-UHFFFAOYSA-N 5N-{2-[2-[2-(2-dimethylaminoethyl)-2,6-dihydropyrazolo[5,4,3-kl]acridin-5-ylcarboxamido]ethyl(methyl)amino]ethyl}-2-(2-dimethylaminoethyl)-2,6-dihydropyrazolo[5,4,3-kl]acridine-5-carboxamide 313536 Y Y 0.964022988505747 1.01 0.320344827586207 87 6.95722660098523 87 potent 6.479625 6.479625 4.97471974856834 4.97471974856834 Yes 1.3025105588842 1.50490525143166 C45H55N11O4 COc1ccc2Nc3c(ccc4c3c(nn4CCN(C)C)c2c1)C(=O)NCCCN(C)CCCNC(=O)c5ccc6N(CCN(C)C)Nc7c8cc(OC)ccc8nc5c67 UJNPLDFSVDCNST-UHFFFAOYSA-N 5N-{3-[3-[2-(2-dimethylaminoethyl)-9-methoxy-2,6-dihydropyrazolo[5,4,3-kl]acridin-5-ylcarboxamido]propyl(methyl)amino]propyl}-2-(2-dimethylaminoethyl)-9-methoxy-2,6-dihydropyrazolo[5,4,3-kl]acridine-5-carboxamide, SID530872 1050636 N, Y 0.867142857142857 0.51 0.152857142857143 14 4.76901772959184 14 5.42743495535715 4.12988379071636 4.18372226366122 Yes 1.29727420065584 1.24371269169592 C20H28O3 COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCc2cc1O IFWYXGWBXGDGHD-BKRJIHRRSA-N (13S,17S)-2-Methoxy-13,17-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol 1050887 N, Y 0.933076923076923 0.240769230769231 0.163846153846154 13 4.39310782967033 13 6.37124107142857 4.54625698361261 4.82937486828952 Yes 1.31926827906096 1.54186620313905 C20H26O3 CC(=O)c1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O KAJWCJZDMSIJDK-RVIPTACNSA-N 1-((13S,17S)-3,17-Dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-2-yl)-ethanone 313370 Y 1.01 1.01 1.01 1 7.247875 1 7.247875 6.96818009791798 6.96818009791798 Yes 1.04013887387405 0.27969490208202 C46H52N10O6 CN(C)CCN1C(=O)N2c3ccccc3C(=O)c4c(NCCN(C)CCN(C)CCNc5ccc6C(=O)N(CCN(C)C)C(=O)N7c8ccccc8C(=O)c5c67)ccc(C1=O)c24 MAQPKEXVOMJVLC-UHFFFAOYSA-N 2-(2-dimethylaminoethyl)-6-{2-[2-[2-[2-(2-dimethylaminoethyl)-1,3,7-trioxo-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridin-6-ylamino]ethyl(methyl)amino]ethyl(methyl)amino]ethylamino}-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridine-1,3,7-trione 313728 Y Y 0.962380952380952 1.01 0.283809523809524 84 7.108375 84 potent 7.108375 7.108375 5.56869920397084 5.56869920397084 Yes 9.46547366144297 1.27648751344502 1.53967579602916 C47H53N9O8 COc1ccc2N3C(=O)N(CCN(C)C)C(=O)c4ccc(NCCCN(C)CCCNc5ccc6C(=O)N(CCN(C)C)C(=O)N7c8ccc(OC)cc8C(=O)c5c67)c(C(=O)c2c1)c34 SIPTZEGMNNDWNF-UHFFFAOYSA-N 2-(2-dimethylaminoethyl)-6-{3-[3-[2-(2-dimethylaminoethyl)-9-methoxy-1,3,7-trioxo-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridin-6-ylamino]propyl(methyl)amino]propylamino}-9-methoxy-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridine-1,3,7-trione, SID530877 313758 Y 1.01 1.01 1.01 1 7.26503125 1 7.26503125 6.40988184923682 6.40988184923682 Yes 1.1334111019324 0.85514940076318 C45H49N9O8 COc1ccc2N3C(=O)N(CCN(C)C)C(=O)c4ccc(NCCN(C)CCNc5ccc6C(=O)N(CCN(C)C)C(=O)N7c8ccc(OC)cc8C(=O)c5c67)c(C(=O)c2c1)c34 JBWLOEDGKQWBOV-UHFFFAOYSA-N 2-(2-dimethylaminoethyl)-6-{2-[2-[2-(2-dimethylaminoethyl)-9-methoxy-1,3,7-trioxo-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridin-6-ylamino]ethyl(methyl)amino]ethylamino}-9-methoxy-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridine-1,3,7-trione 313551 Y 1.01 1.01 1.01 1 7.746 1 7.746 4.61816926762375 4.61816926762375 Yes 1.67728802283283 3.12783073237625 C49H57N9O10 COc1cc2N3C(=O)N(CCN(C)C)C(=O)c4ccc(NCCCN(C)CCCNc5ccc6C(=O)N(CCN(C)C)C(=O)N7c8cc(OC)c(OC)cc8C(=O)c5c67)c(C(=O)c2cc1OC)c34 VZOQDRLPYQCDJM-UHFFFAOYSA-N 2-(2-dimethylaminoethyl)-6-{3-[3-[2-(2-dimethylaminoethyl)-9,10-dmethoxy-1,3,7-trioxo-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridin-6-ylamino]propyl(methyl)amino]propylamino}-9'',10''-dimethoxy-2,3-dihydro-1H,7H-pyrimido[5,6,1-de]acridine-1,3,7-trione 445098 Y Y 0.964128440366973 1.01 0.294403669724771 109 7.63317413990826 109 potent 7.635375 7.61009375 5.32837231738919 5.02452034741816 Yes 5.96876911143283 1.51459109005508 2.58557340258184 C28H36O11 COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)C)[C@@H]24 IRQXZTBHNKVIRL-GOTQHHPNSA-N 10,15,16-trihydroxy-9,13-dimethyl-17-methyloxycarbonyl-4,11-dioxo-(1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl 3,4-dimethyl-(E)-2-pentenoate, Bruceantin, Bruceantine, SID439752, bruceantin BRUCEANTIN 314729 N, Y 1.01 0.51 0.26 4 5.6310234375 4 5.41725 4.73952576737904 4.39282572841203 Yes 1.23320394090805 1.02442427158797 C22H18N4O7S [O-][N+](=O)c1oc(cc1)C(=O)N2CCc3cc(ccc23)S(=O)(=O)N4C[C@@H](NC4=O)c5ccccc5 QWVIZFJAXJJUKO-QGZVFWFLSA-N (S)-1-[1-(5-Nitro-furan-2-carbonyl)-2,3-dihydro-1H-indole-5-sulfonyl]-4-phenyl-imidazolidin-2-one 315130 N, Y 1.01 0.51 0.26 4 5.120484375 4 5.13984375 5.43031290652798 5.04222269563122 Yes 1.01936071852863 0.0976210543687799 C24H29N5O5S O=C(NCCN1CCOCC1)N2CCc3cc(ccc23)S(=O)(=O)N4C[C@@H](NC4=O)c5ccccc5 GSEUYCFBUGHNEF-OAQYLSRUSA-N 5-((S)-2-Oxo-4-phenyl-imidazolidine-1-sulfonyl)-2,3-dihydro-indole-1-carboxylic acid (2-morpholin-4-yl-ethyl)-amide 315492 N, Y 1.01 0.76 0.26 4 6.82444642857144 4 6.82444642857144 5.12312964954034 4.40178688412064 Yes 1.5503809267074 2.4226595444508 C20H21N3O5S CCOC(=O)N1CCc2cc(ccc12)S(=O)(=O)N3C[C@@H](NC3=O)c4ccccc4 WXLTWGDLYGVLTO-QGZVFWFLSA-N 5-((S)-2-Oxo-4-phenyl-imidazolidine-1-sulfonyl)-2,3-dihydro-indole-1-carboxylic acid ethyl ester 315793 N, Y 0.974285714285714 0.688571428571429 0.902857142857143 28 5.56151179846939 28 5.76988068181818 5.36159139284329 5.37949785466529 Yes 1.07256863701774 0.390382827152892 C18H17NO4S COc1cc(cc(OC)c1OC)C(=O)c2sc3ccccc3c2N FXEBQYJUWASDMF-UHFFFAOYSA-N (3-Amino-benzo[b]thiophen-2-yl)-(3,4,5-trimethoxy-phenyl)-methanone, (3-aminobenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)methanone, 2-(3,4,5-trimethoxybenzoyl)-3-aminobenzo[b]thiophene 316746 Y 1.01 1.01 0.51 2 6.94015625000001 2 6.94015625000001 4.48942793523418 4.48942793523418 Yes 1.54588877472158 2.45072831476583 C45H53NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@@H]4OC(=O)c5ccc(C\C=C\CCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]6C[C@]4(O)C(C)(C)C(=C6C)[C@@H](O)C3=O)c7ccccc7)cc5 WONPQXODCPQOLY-BFFGLUCESA-N Docetaxel analogue 1369794 N, Y 1.01 0.676666666666667 0.343333333333333 3 6.858375 3 6.858375 7.1279210358724 7.1279210358724 Yes 0.962184480647882 -0.2695460358724 C46H55NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@@H]4OC(=O)c5cccc(C\C=C\CCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]6C[C@]4(O)C(C)(C)C(=C6C)[C@@H](O)C3=O)c7ccccc7)c5 DCJZSQCITKMBJG-DJOYSXIJSA-N Docetaxel analogue 316748 Y 1.01 1.01 0.343333333333333 3 6.94015625000001 3 6.94015625000001 7.7249210358724 7.7249210358724 Yes 0.898411287024403 -0.784764785872389 C46H55NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@@H]4OC(=O)c5cccc(C\C=C/CCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]6C[C@]4(O)C(C)(C)C(=C6C)[C@@H](O)C3=O)c7ccccc7)c5 DCJZSQCITKMBJG-HZTLZLAKSA-N Docetaxel analogue 316749 N, Y 1.01 0.676666666666667 0.343333333333333 3 6.893625 3 6.893625 7.84036548031684 7.84036548031684 Yes 0.879247914820601 -0.94674048031684 C46H55NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@@H]4OC(=O)c5ccccc5C\C=C\CCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]6C[C@]4(O)C(C)(C)C(=C6C)[C@@H](O)C3=O)c7ccccc7 SYIQKUICPUJSQI-DJOYSXIJSA-N Docetaxel analogue 317035 Y 1.01 1.01 0.51 2 6.00509375 2 6.00509375 3.73969377971047 3.73969377971047 Yes 1.60577151599426 2.26539997028953 C48H59NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccc(CC=C)cc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)CCCCC=C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C HTWAOZBWVZHIJH-MAQSHJDHSA-N Docetaxel analogue 317069 Y 1.01 1.01 0.343333333333333 3 6.00509375 3 6.00509375 6.22439206938831 6.22439206938831 Yes 0.964767913565917 -0.21929831938831 C48H59NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4CC=C)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)CCCCC=C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C MRRLOORPSRXXSU-MAQSHJDHSA-N Docetaxel analogue 317070 N, Y 1.01 0.676666666666667 0.343333333333333 3 8.02304910714287 3 8.02304910714287 4.98952981728042 4.98952981728042 Yes 1.60797698399483 3.03351928986245 C43H57NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@@H]4OC(=O)CCCC\C=C/CCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]5C[C@]4(O)C(C)(C)C(=C5C)[C@@H](O)C3=O)c6ccccc6 TYPCHVOQBNWVPM-QGUWJORBSA-N Docetaxel analogue 319932 N, Y 0.0655555555555555 0.676666666666667 0.0655555555555555 18 5.86898480902778 18 5.82310431985294 6.25956907575533 6.38758658354788 No 0.911628240758592 -0.564482263694941 C23H27IN6O CC1=C(I)C(=O)N(C2CCCC2)c3nc(Nc4ccc(cc4)N5CCNCC5)ncc13 XUPHGISRHZLRHR-UHFFFAOYSA-N 8-Cyclopentyl-6-iod-5-methyl-2-(4-(piperazin-1-yl)phenylamino)-pyrido[2,3-d]pyri-midin-7(8H)-one, 8-Cyclopentyl-6-iodo-5-methyl-2-(4-piperazin-1-yl-phenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one 549129 Y 0.676666666666667 1.01 0.676666666666667 6 5.54477678571429 6 5.54477678571429 5.04663291176716 5.04663291176716 Yes 1.09870816495997 0.49814387394713 C31H55ClN2O4S Cl.CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(N1)c2cc(OC)c(OC)c(OC)c2 AWAFFDXZDVOHJP-PLIPRUHXSA-N (S)-2-(3,4,5-Trimethoxy-phenyl)-thiazolidine-4-carboxylic acid octadecylamide hydrochloride 322036 Y N, Y 0.207368421052632 0.970526315789474 0.0494736842105263 76 6.41085476386278 76 potent 7.2155 6.96284860819328 2.32090912864539 2.23408581350021 No 2 3.11664331160332 4.72876279469307 C16H16N2O2 CCOc1ccccc1C2NC(=O)c3ccccc3N2 DQLSLPJRMDWSKV-UHFFFAOYSA-N 2-(2-Ethoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one, SID435673, SID92764039 322363 Y 1.01 1.01 0.51 8 8.04548214285714 8 8.04548214285714 5.84517280570301 4.93125 Yes 7.69666666666667 1.63152996559841 3.11423214285714 C41H57NO14 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C(\C(=C(\O)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C UKFDBDGJFYRBHE-FKGSWUQWSA-N IDN 5390 323006 N, Y 0.0814285714285714 0.581428571428571 0.0814285714285714 14 5.48250854591837 14 5.83703076298702 4.53013800109008 4.74454398378895 Yes 1.23026170332299 1.09248677919807 C25H32N8O3S Cn1cncc1CN2CC(Cc3cc(ccc23)C#N)N(CC(=O)NC(C)(C)C)S(=O)(=O)c4nccn4C VCBCUVKYTUDCRS-UHFFFAOYSA-N N-tert-Butyl-2-[[6-cyano-1-(3-methyl-3H-imidazol-4-ylmethyl)-1,2,3,4-tetrahydro-quinolin-3-yl]-(1-methyl-1H-imidazole-2-sulfonyl)-amino]-acetamide, N-tert-butyl-2-(N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4,4a,5-hexahydroquinolin-3-yl)-1-methyl-1H-imidazole-2-sulfonamido)acetamide, N-tert-butyl-2-(N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)-1-methyl-1H-imidazole-2-sulfonamido)acetamide 322901 N, Y 0.555454545454546 0.737272727272727 0.828181818181818 11 3.39495711580087 11 5.42667113095238 4.76247018303156 4.21107761395241 Yes 1.28866566433551 1.21559351699997 C17H18O5 COc1ccc(\C=C\c2cc(OC)c(O)c(OC)c2)cc1O XZHPYKNNKMKNIB-SNAWJCMRSA-N (E)-4-(3-hydroxy-4-methoxystyryl)-2,6-dimethoxyphenol, 4-[(E)-2-(3-Hydroxy-4-methoxy-phenyl)-vinyl]-2,6-dimethoxy-phenol 322803 Y Y 0.343333333333333 1.01 0.126666666666667 60 8.29008206845238 60 ultrapotent 8.301 7.97346205357143 5.84477030540248 5.84477030540248 Yes 1.36420451736167 2.12869174816895 C25H23ClN2O5 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(O)c5ccccc45 NRHDGIYFJJUFKN-UHFFFAOYSA-N (1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)(5,6,7-trimethoxy-1H-indol-2-yl)methanone, (1-(chloromethyl)-5-hydroxy-1H-benzo[e]indol-3(2H)-yl)(5,6,7-trimethoxy-1H-indol-2-yl)methanone, (1-Chloromethyl-5-hydroxy-1,2-dihydro-benzo[e]indol-3-yl)-(5,6,7-trimethoxy-1H-indol-2-yl)-methanone, SID525851 324328 Y 1.01 1.01 1.01 2 6.56831640625 2 6.56831640625 5.20536915072753 5.20536915072753 Yes 1.26183488933383 1.36294725552247 C26H26N2O5 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC)c(CC=C)c15)[C@@](O)(CC)C(=O)OC4 PNCBEZLIPXPMAK-SANMLTNESA-N (S)-10-Allyl-4,11-diethyl-4-hydroxy-9-methoxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 325385 Y 0.676666666666667 1.01 0.676666666666667 3 6.44062797619048 3 6.66262946428572 5.2396237025232 5.2396237025232 Yes 1.27158548830086 1.42300576176252 C29H40O7 CC1=CCO[C@@H](C1)\C=C\[C@H](O)[C@@H]2C[C@@H]3O[C@H]3[C@@H](O)CC(=C)CCC[C@@H]4CC=C[C@@H](C\C=C/C(=O)O2)O4 RSSNLFLUKCTDAS-SYCKHFQVSA-N (6S,7S,12S,17R,20R)-7-Hydroxy-12-[(E)-(S)-1-hydroxy-3-((S)-4-methyl-3,6-dihydro-2H-pyran-2-yl)-allyl]-5-methylene-9,13,22-trioxa-tricyclo[16.3.1.0*8,10*]docosa-15,19-dien-14-one 651641 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.40332886904762 3 5.57771428571428 4.8077388614243 4.8077388614243 Yes 1.16015333745932 0.76997542428998 C21H32O6 OC[C@@H]1C[C@@H]2O[C@H]2[C@@H](O)CC(=C)CCC[C@@H]3CCC[C@@H](C\C=C/C(=O)O1)O3 YBTHURHOQGREIX-VOSAGBOLSA-N (6S,7S,12S,21R,22R)-7-Hydroxy-12-[(E)-(S)-1-hydroxy-3-((S)-4-methyl-3,6-dihydro-2H-pyran-2-yl)-allyl]-5-methylene-9,13,22-trioxa-tricyclo[16.3.1.0*8,10*]docosa-15,19-dien-14-one 325647 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.35008839285714 3 5.28503125 4.37735105595533 4.37735105595533 Yes 1.20735832754601 0.90768019404467 C29H40O6 CC1=CCO[C@@H](C1)\C=C\[C@H](O)[C@@H]2C\C=C\[C@@H](O)CC(=C)CCC[C@@H]3CC=C[C@@H](C\C=C/C(=O)O2)O3 BTIQOISAFIJFAV-AIYSHJQZSA-N (7S,12S,18R,21R)-11-Hydroxy-7-[(E)-(S)-1-hydroxy-3-((S)-4-methyl-3,6-dihydro-2H-pyran-2-yl)-allyl]-13-methylene-6,21-dioxa-bicyclo[15.3.1]henicosa-3,9,19-trien-5-one 326480 N, Y 0.718333333333333 0.843333333333333 0.718333333333333 24 4.52699579923115 24 5.63555131603423 6.69369439267048 6.48698183883238 Yes 0.86874781771373 -0.851430522798151 C19H20O6 COc1cc(ccc1O)C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2 YJYXUHISYCFAFJ-FNORWQNLSA-N (E)-1-(4''-Hydroxy-3''-methoxyphenyl)-3-(3'',4'',5''-trimethoxyphenyl)prop-2-en-1-one, (E)-1-(4-Hydroxy-3-methoxy-phenyl)-3-(3,4,5-trimethoxy-phenyl)-propenone, 1-(4-hydroxy-3-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one 1547812 Y 1.01 1.01 1.01 6 9.53140625 6 9.53140625 6.07005006094018 6.07005006094018 Yes 1.57023519646619 3.46135618905982 C29H43NO6 C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3ncccc3C)\C CUMNCKXCXKVCQP-DPVOWAMBSA-N (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(3-methyl-pyridin-2-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione 327954 N, Y 1.01 0.867142857142857 1.01 7 8.68488584183675 7 9.53140625 6.74298791434424 6.87085170099434 Yes 1.38722339890128 2.66055454900566 C29H43NO6 C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3ccc(C)cn3)\C RCTSIBAAPFDXRZ-SJXFZGRFSA-N (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(5-methyl-pyridin-2-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione 327961 Y 1.01 1.01 1.01 7 8.68488584183674 7 9.53140625 6.33853340377717 5.89860316880728 Yes 1.61587514488236 3.63280308119272 C29H43NO6 C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3cccc(C)n3)\C VUJDGGBIUGUISV-APKHOTFHSA-N (1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(6-methyl-pyridin-2-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione 327969 Y 1.01 1.01 1.01 7 8.60770982142859 7 9.51590625 5.89811641890295 6.48406166635695 Yes 1.46758416863523 3.03184458364305 C27H40FNO6S C[C@H]1CCC[C@@]2(CF)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C HRNVVEIJGCCCNC-VMPXBVPOSA-N (1S,3S,7S,10R,11S,12S,16R)-16-Fluoromethyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione 1548018 Y 1.01 1.01 1.01 6 6.86653125 6 6.86653125 6.06086910380222 6.06086910380222 Yes 1.13292848474361 0.80566214619778 C29H43NO5 C[C@H]1CCC[C@H]2C[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3ccc(C)cn3)\C MHRYIUJPPVFCBJ-DWGSAIITSA-N (3S,7S,10R,11S,12S,17S)-7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-((S)-5-methyl-pyridin-2-yl)-vinyl]-4-oxa-bicyclo[14.1.0]heptadecane-5,9-dione 327980 Y 1.01 1.01 1.01 6 9.52971875 6 9.52971875 5.5030407943608 5.5030407943608 Yes 1.73171871808864 4.0266779556392 C27H41NO5S C[C@H]1CCC[C@H]2C[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C VRYGQKIVLMBMGY-CDGZLMSPSA-N (3S,7S,10R,11S,12S,17S)-7,11-Dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-((S)-2-methyl-thiazol-4-yl)-vinyl]-4-oxa-bicyclo[14.1.0]heptadecane-5,9-dione 1547811 Y 1.01 1.01 1.01 6 5.44420000000001 6 5.44420000000001 5.70557430857943 5.70557430857943 Yes 0.95418965831601 -0.26137430857942 C27H41NO6S2 CSc1nc(\C=C(/C)\[C@@H]2C[C@@H]3O[C@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 FODFUEDBIXOGNY-PYOUCAHOSA-N (3S,7S,10R,11S,12S,17R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-((S)-2-methylsulfanyl-thiazol-4-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione 424433 N, Y 0.72264367816092 0.651379310344828 0.84448275862069 435 5.00002479885058 435 5.32864489583333 5.36541116965597 5.40133120610703 Yes 0.986542889613673 -0.0726863102736965 C25H26ClN5O3 Cc1cc(cc2[nH]c(nc12)C3=C(NC[C@@H](O)c4cccc(Cl)c4)C=CNC3=O)N5CCOCC5 ZWVZORIKUNOTCS-OAQYLSRUSA-N (S)-4-(2-(2-chlorophenyl)-2-hydroxyethylamino)-3-(7-methyl-5-morpholino-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one, (S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(4-methyl-6-morpholino-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one, (S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(7-methyl-5-morpholino-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one, 4-[(S)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzoimidazol-2-yl)-1H-pyridin-2-one, BMS-536924 352316 N, Y 0.135 0.26 0.135 8 4.1257395380322 8 5.60502594070299 4.84596044279006 4.720499169113 Yes 1.18737992316101 0.884526771589985 C27H26N2O5Si O[C@H]1C[C@@H](O[C@@H]1CO[Si](c2ccccc2)(c3ccccc3)c4ccccc4)N5C=CC(=O)NC5=O HEOOHGVQTWVRSR-BFLUCZKCSA-N 1-((2R,4S,5R)-4-hydroxy-5-((triphenylsilyloxy)methyl)-tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione, 1-(4-Hydroxy-5-triphenylsilanyloxymethyl-tetrahydro-furan-2-yl)-1H-pyrimidine-2,4-dione 331738 N, Y 0.790487804878049 0.741707317073171 0.107560975609756 41 4.93861731997677 41 5.44089583333333 6.32233711554637 6.66416698170201 Yes 7 0.81644050160696 -1.22327114836868 C17H15N3O COc1ccc2c(Cc3c(Nc4ccccc4)[nH]nc23)c1 VOANTDNTSHHMTE-UHFFFAOYSA-N (6-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)phenylamine, 6-methoxy-N-phenyl-1,4-dihydroindeno[1,2-c]pyrazol-3-amine 333677 N, Y 1.01 0.676666666666667 1.01 3 4.99807142857143 3 4.99807142857143 3.84426070833266 3.84426070833266 Yes 1.30013852019397 1.15381072023877 C22H21N7O2 C(Cc1cccnc1)Nc2ncccc2c3n[nH]c(Nc4ccc5OCCOc5c4)n3 NRHCMLDDCXXLBP-UHFFFAOYSA-N 3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-4H-1,2,4-triazol-3-yl)-N-(pyridin-3-ylmethyl)pyridin-2-amine3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-4H-1,2,4-triazol-3-yl)-N-(2-(pyridin-3-yl)ethyl)pyridin-2-amine 333540 N, Y 1.01 0.31 0.86 20 5.15966049107143 20 5.10149851190476 5.36631430020761 6.27508317463255 Yes 0.812977034715319 -1.17358466272779 C23H21N5O5 COc1cc(OC)cc(Oc2ncccc2c3n[nH]c(Nc4ccc5OCCOc5c4)n3)c1 KTZONPJUXCHDGO-UHFFFAOYSA-N N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-(2-(3,5-dimethoxyphenoxy)pyridin-3-yl)-4H-1,2,4-triazol-3-amine 333645 N, Y 1.01 0.81 0.41 5 5.05726919642857 5 5.89546428571429 4.39023311601064 2.73847759565765 Yes 2.15282545859152 3.15698669005664 C20H18N6O3 COc1cc(OC)cc(Oc2ncccc2c3n[nH]c(Nc4cccnc4)n3)c1 BUWLOKTUFCKXOZ-UHFFFAOYSA-N N-(5-(2-(3,5-dimethoxyphenoxy)pyridin-3-yl)-4H-1,2,4-triazol-3-yl)pyridin-3-amine 333453 N, Y 1.01 0.76 0.26 4 5.11077142857143 4 5.18398392857143 4.13470025670057 4.07353284772532 Yes 1.27260147944215 1.11045108084611 C23H21N5O5 COc1cc(OC)cc(Oc2ncccc2c3n[nH]c(NCc4ccc5OCOc5c4)n3)c1 OEKZGZXNKQISSF-UHFFFAOYSA-N N-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(2-(3,5-dimethoxyphenoxy)pyridin-3-yl)-4H-1,2,4-triazol-3-amine 333654 N, Y 1.01 0.41 0.41 5 5.19956267857143 5 5.49942142857143 5.86581406614938 5.32262715323824 Yes 1.03321560391951 0.17679427533319 C23H21N5O6 COc1cc(Oc2ncccc2c3n[nH]c(Nc4ccc5OCOc5c4)n3)cc(OC)c1OC IHBUEHMYZRSFKQ-UHFFFAOYSA-N N-(benzo[d][1,3]dioxol-5-yl)-5-(2-(3,4,5-trimethoxyphenoxy)pyridin-3-yl)-4H-1,2,4-triazol-3-amine 333701 N, Y 1.01 0.26 0.26 4 4.8334296875 4 5.77790625 5.5067214745926 4.66108510490665 Yes 1.23960539658838 1.11682114509335 C19H14N6O3 C1Oc2ccc(Nc3n[nH]c(n3)c4cccnc4Oc5ccccn5)cc2O1 UABYAGLQDSDGID-UHFFFAOYSA-N N-(benzo[d][1,3]dioxol-5-yl)-5-(2-(1,2-dihydropyridin-2-yloxy)pyridin-3-yl)-4H-1,2,4-triazol-3-amineN-(benzo[d][1,3]dioxol-5-yl)-5-(2-(pyridin-2-yloxy)pyridin-3-yl)-4H-1,2,4-triazol-3-amine 333702 N, Y 1.01 0.76 0.26 4 4.8014375 4 5.64403125 5.09164115737705 5.81883148889502 Yes 0.96995956331978 -0.17480023889502 C20H14FN5O3 Fc1cccc(Oc2ncccc2c3n[nH]c(Nc4ccc5OCOc5c4)n3)c1 WMCBPEOPXCSEFD-UHFFFAOYSA-N N-(benzo[d][1,3]dioxol-5-yl)-5-(2-(3-fluorophenoxy)pyridin-3-yl)-4H-1,2,4-triazol-3-amine 333711 N, Y 1.01 0.61 0.41 5 5.78282455357143 5 5.93238392857143 4.38501389074415 4.31248235570563 Yes 1.37563088709745 1.6199015728658 C23H21N5O5 COc1cc(OC)cc(Oc2ccncc2c3n[nH]c(Nc4ccc5OCCOc5c4)n3)c1 FZRMYVILLJMBCZ-UHFFFAOYSA-N N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-(4-(3,5-dimethoxyphenoxy)pyridin-3-yl)-4H-1,2,4-triazol-3-amine 333466 N, Y 1.01 0.21 0.41 5 5.93238392857143 5 5.93238392857143 4.31331347592824 4.31248235570563 Yes 1.37563088709745 1.6199015728658 C23H21N5O5 COc1cc(OC)cc(Oc2cnccc2c3n[nH]c(Nc4ccc5OCCOc5c4)n3)c1 HOLMHTRKIBRHPE-UHFFFAOYSA-N N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-(3-(3,5-dimethoxyphenoxy)pyridin-4-yl)-4H-1,2,4-triazol-3-amine 333794 N, Y 1.01 0.21 0.41 5 5.27473660714286 5 5.27473660714286 4.47259394305194 4.07353284772532 Yes 1.29488009654526 1.20120375941754 C24H24N6O4 COc1cc(Nc2ncccc2c3nnc(Nc4ccc5OCCOc5c4)n3C)cc(OC)c1 KTOLXPZWZAMRET-UHFFFAOYSA-N 3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-4-methyl-4H-1,2,4-triazol-3-yl)-N-(3,5-dimethoxyphenyl)pyridin-2-amine 333759 N, Y 1.01 0.21 1.01 5 5.27473660714286 5 5.27473660714286 4.47259394305194 4.07353284772532 Yes 1.29488009654526 1.20120375941754 C24H24N6O4 COc1cc(Nc2ncccc2c3nc(Nc4ccc5OCCOc5c4)n(C)n3)cc(OC)c1 VOBGAXZUZYXBAY-UHFFFAOYSA-N 3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1-methyl-1H-1,2,4-triazol-3-yl)-N-(3,5-dimethoxyphenyl)pyridin-2-amine 333696 N, Y 1.01 0.4475 1.01 16 5.048603515625 16 5.18346875 5.99716839788188 6.57388661148917 Yes 0.788493787060589 -1.39041786148917 C18H21NO4 COc1cc2CC[C@H](N)c3cc(O)ccc3c2c(OC)c1OC HSDSUBIABLFGDX-AWEZNQCLSA-N Colchinol COLCHINOL 332293 Y 1.01 1.01 0.81 10 8.04548214285714 10 8.04548214285714 6.83780627634016 6.83780627634016 Yes 6.8925 1.17661744391556 1.20767586651698 C41H57NO14 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H](\C(=C(\O)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C UKFDBDGJFYRBHE-QWSJSTABSA-N (1S,2S,3R,9S,E)-3-((2R,3S)-3-acetoxy-2-(2-hydroxyethyl)oxetan-3-yl)-9-((2R,3S)-3-(tert-butoxycarbonyl)-2-hydroxy-5-methylhexanoyloxy)-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxobicyclo[5.3.1]undeca-4,7-dien-2-yl benzoate, 7,8-secotaxoid, IDN5390 332294 Y 1.01 1.01 1.01 2 5.92078125 2 5.92078125 7.82342333022303 7.82342333022303 Yes 0.756801850045255 -1.90264208022303 C45H59NO18 COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]6OC(=O)O[C@@]26C5(C)C)OC(=O)C MEPYMXSIMABTIM-ALKWZGSASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl 3-methoxybenzoate 332298 Y 1.01 1.01 1.01 2 6.01596875 2 6.01596875 6.84339984158536 6.84339984158536 Yes 0.879090640509224 -0.82743109158536 C43H57NO17 COc1cccc(c1)C(=O)O[C@H]2[C@@H](\C(=C(\O)/C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)[C@@H]4OC(=O)O[C@@]24C3(C)C)\C)[C@@]5(CO[C@@H]5CCO)OC(=O)C MLFZLBASTQLQMP-YVHHWQBZSA-N (1S,5S,6R,10E,12R,13S)-12-[(2R,3S)-3-(acetyloxy)-2-(2-hydroxyethyl)oxetan-3-yl]-6-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-10-hydroxy-7,11,14,14-tetramethyl-3,9-dioxo-2,4-dioxatricyclo[6.5.1.0^{1,5}]tetradeca-7,10-dien-13-yl 3-methoxybenzoate 332615 N, Y 0.91 0.36 0.16 20 5.88596125 20 5.885625 4.03570040027055 3.90432042197461 Yes 1.50746464528732 1.98130457802539 C43H67N11O12S2 CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)cc1 VWXRQYYUEIYXCZ-OBIMUBPZSA-N Atosiban, SID144207023, SID29217473, [Mpa1, D-Tyr(Et)2, Thr4, Orn8]OT, atosiban ATOSIBAN 336275 Y 1.01 1.01 0.51 4 6.68725000000001 4 6.68725000000001 5.58708618981919 5.58708618981919 Yes 1.19691190950044 1.10016381018082 C43H46O12 COc1ccc(cc1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)\C=C\c6ccc7ccccc7c6)OC(=O)C BSDLWMCGFFHLQX-IBDUXIABSA-N 13-[3-(2-naphthyl)prop-2-enoyl]-2-debenzoyl-2-(4-methoxybenzoyl)-10-deacetylbaccatin III 335616 N, Y 1.01 0.26 0.51 4 5.21771875 4 5.21771875 5.59293342981351 5.59293342981351 Yes 0.932912722004986 -0.375214679813505 C44H46O11S CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)\C=C\c6ccc(Sc7ccccc7)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C RISUKXGPDWLAGN-XZYDXMBNSA-N 13-[4-phenylthiophenyl]-10-deacetylbaccatin III 335617 N, Y 1.01 0.76 0.51 4 6.68725000000001 4 6.68725000000001 5.31615251281759 5.31615251281759 Yes 1.25791161631962 1.37109748718242 C43H46O12 COc1ccc2cc(\C=C\C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](O)C(=C3C)C4(C)C)OC(=O)C)ccc2c1 ZERWBEDGWWXDFM-UVALZXRBSA-N 13-[3-(6-methoxy-2-naphthyl)prop-2-enoyl]-10-deacetylbaccatin III 336356 Y 1.01 1.01 0.51 4 5.23102232142857 4 5.23102232142857 5.8526048497553 5.8526048497553 Yes 0.893793867126922 -0.62158252832673 C46H51NO12 CN(C)CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)\C=C\c6ccc7ccccc7c6)C(=C1C5(C)C)C YOVNUYGXRMBFOY-QYVIVGNJSA-N 10-N, N-dimethylglycyl-13-[3-(2-naphthyl)prop-2-enoyl]-10-deacetylbaccatin III 336088 Y 1.01 1.01 0.51 4 6.06828125 4 6.06828125 6.46997170645421 6.46997170645421 Yes 0.937914650221191 -0.40169045645421 C49H57NO12 CCN(CC)CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)\C=C\c6ccc7ccccc7c6)C(=C1C5(C)C)C KEDHNZSVSAFMSM-XJYYYMPOSA-N 10-N,N-diethyl-alaninyl-13-[3-(2-naphthyl)prop-2-enoyl]-10-deacetylbaccatin III 336310 Y 1.01 1.01 0.51 4 5.23102232142857 4 5.23102232142857 5.75287606187935 5.75287606187935 Yes 0.909288200399662 -0.52185374045078 C46H51NO12 CN(C)CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)\C=C\c6ccc7ccccc7c6)C(=C([C@@H](O)C(=O)[C@]13C)C5(C)C)C CSBARZRXMDCMLA-QYVIVGNJSA-N 7-N,N-dimethylglycyl-13-[3-(2-naphthyl)prop-2-enoyl]-10-deacetylbaccatin III 336339 Y 1.01 1.01 0.51 4 5.700125 4 5.700125 4.78810923311367 4.78810923311367 Yes 1.19047513798954 0.91201576688633 C51H59NO13 CCN(CC)CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)\C=C\c6ccc7ccccc7c6)C(=C([C@@H](OC(=O)C)C(=O)[C@]13C)C5(C)C)C IOUUKTMRWIXBNL-XSFWXLAKSA-N 7-N,N-diethyl-alanyl-10-acetyl-13-[3-(2-naphthyl)prop-2-enoyl]-10-deacetylbaccatin III 336553 N, Y 1.01 0.76 0.51 4 5.90650892857143 4 5.90650892857143 5.51505143532698 5.51505143532698 Yes 1.07097984449192 0.39145749324445 C43H46O12 COc1ccc2cc(\C=C\C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H](\C(=C(\O)/C(=O)C(=C3C)C4(C)C)\C)[C@@]6(CO[C@@H]6CCO)OC(=O)C)ccc2c1 TTZMBTFDVHCEPC-FJRISKDXSA-N 13-[3-(6-methoxy-2-naphthyl) prop-2-enoyl]-10-dehydro-7, 8-seco-10-deacetylbaccatin III 336374 N, Y 1.01 0.51 0.51 4 6.15033035714286 4 6.15033035714285 4.92873144408981 4.92873144408981 Yes 1.24785260201545 1.22159891305304 C44H46O12 CC(=O)O[C@]1(CO[C@@H]1CCO)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]4(O)C[C@H](OC(=O)\C=C\c5ccc(Oc6ccccc6)cc5)C(=C(C(=O)\C(=C/2\C)\O)C4(C)C)C MGVCHDDEPJORBK-SWMCSUNCSA-N 13-[4-phenoxycinnamoyl]-10-dehydro-7, 8-seco-10-deacetylbaccatin III 334592 Y Y 0.570344827586207 1.01 0.372068965517241 116 8.22262372668474 116 ultrapotent 8.301 7.90404861111111 7.39063666458372 6.91435065472556 Yes 8.6076 1.14313678981686 0.989697956385553 C24H27NO3 COc1ccc2c3CN4CCCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1 RSHYSOGXGSUUIJ-OAHLLOKOSA-N (-)-cryptopleurine, (R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline, (R)-Cryptopleurine, Cryptopleurine, R-cryptopleurine, SID82656 CRYPTOPLEURINE 337009 N, Y 1.01 0.51 0.9475 16 6.46272932477679 16 6.68834107142857 5.40664803271333 5.30205124235734 Yes 1.26146292551765 1.38628982907123 C19H19NO2S CCCCOC(=O)c1[nH]c2ccccc2c1Sc3ccccc3 DLDIUJHBSBYIRU-UHFFFAOYSA-N n-butyl 3-(phenylthio)-1H-indole-2-carboxylate 337010 N, Y 1.01 0.5725 0.9475 16 6.55146575055804 16 6.68834107142857 5.41706395796183 5.33015527205408 Yes 1.25481167621803 1.35818579937449 C19H19NO2S CCC(C)OC(=O)c1[nH]c2ccccc2c1Sc3ccccc3 KBCPRWWVTWWYJN-UHFFFAOYSA-N sec-butyl 3-(phenylthio)-1H-indole-2-carboxylate 337045 N, Y 1.01 0.4475 0.9475 16 6.55146575055804 16 6.68834107142857 5.34655634776736 5.18914005166513 Yes 1.2889112656118 1.49920101976344 C19H19NO2S CC(C)(C)OC(=O)c1[nH]c2ccccc2c1Sc3ccccc3 LIZHEUAWHXAQOZ-UHFFFAOYSA-N tert-butyl 3-(phenylthio)-1H-indole-2-carboxylate 337183 N, Y 1.01 0.5725 0.9475 16 6.53837825055804 16 6.68834107142857 6.0840042092238 5.26037670802391 Yes 1.27145667366873 1.42796436340466 C20H21NO2S CC(C)CCOC(=O)c1[nH]c2ccccc2c1Sc3ccccc3 JRIUHORRZZNSJV-UHFFFAOYSA-N iso-pentyl 3-(phenylthio)-1H-indole-2-carboxylate 337190 N, Y 1.01 0.3225 0.9475 16 6.04149739118304 16 6.15833482142857 6.01488310914971 5.4875 Yes 1.1222478034494 0.67083482142857 C22H17NO2S O=C(OCc1ccccc1)c2[nH]c3ccccc3c2Sc4ccccc4 MLSSAEMBGUJSDQ-UHFFFAOYSA-N benzyl 3-(phenylthio)-1H-indole-2-carboxylate 336979 N, Y 1.01 0.9475 0.9475 16 5.98930126953125 16 6.1166625 7.47213575088253 7.64579244481713 Yes 0.800003733314304 -1.52912994481713 C18H17NO3S CCOC(=O)c1[nH]c2ccccc2c1Sc3ccccc3OC HNUDKMLDCUYQKW-UHFFFAOYSA-N ethyl 3-[(2-methoxyphenyl)thio]-1H-indole-2-carboxylate 336995 Y 0.97875 1.01 0.9475 32 6.25425651506696 32 6.3781 7.09542713629886 7.66459893643747 Yes 0.832150521233217 -1.28649893643747 C18H17NO3S CCOC(=O)c1[nH]c2ccccc2c1Sc3cccc(OC)c3 GIAORKVVXVSTEU-UHFFFAOYSA-N ethyl 3-[(3-methoxyphenyl)thio]-1H-indole-2-carboxylate 336875 N, Y 0.951176470588235 0.951176470588235 0.892352941176471 17 6.15338953518908 17 6.40250178571429 6.44259342193363 6.81174187910681 Yes 0.939921373907641 -0.40924009339252 C18H17NO3S CCOC(=O)c1[nH]c2ccccc2c1Sc3ccc(OC)cc3 TXRBAGDSTLGUKX-UHFFFAOYSA-N ethyl 3-[(4-methoxyphenyl)thio]-1H-indole-2-carboxylate 336876 N, Y 0.890952380952381 0.724285714285714 0.843333333333333 42 4.95086450892857 42 5.26437543402778 5.71446710372732 6.21392196863201 Yes 0.847190463704314 -0.949546534604232 C20H21NO5S CCOC(=O)c1[nH]c2ccccc2c1Sc3cc(OC)c(OC)c(OC)c3 BGKNFCNDXMFMQW-UHFFFAOYSA-N ethyl 3-(3,4,5-trimethoxyphenylthio)-1H-indole-2-carboxylate, ethyl 3-[(3,4,5-trimethoxyphenyl)thio)]-1H-indole-2-carboxylate 336884 N, Y 0.97875 0.9475 0.9475 32 6.25832452566964 32 6.40250178571429 6.0958650015404 7.42536038614103 Yes 0.862247951986837 -1.02285860042674 C17H14ClNO3S COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc3ccccc3OC WSBNPQJYQJSVSB-UHFFFAOYSA-N methyl 5-chloro-3-[(2-methoxyphenyl)thio]-1H-indole-2-carboxylate 336885 N, Y 1.01 0.4475 0.9475 16 6.59512332589286 16 6.79891071428571 6.13271590325791 5.22585208216822 Yes 1.30101476417312 1.57305863211749 C17H14ClNO5S COC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c3ccccc3OC DDJKHMDMPYNIAY-UHFFFAOYSA-N methyl 5-chloro-3-[(2-methoxyphenyl)sulfonyl]-1H-indole-2-carboxylate 336917 N, Y 0.97875 0.6975 0.9475 32 5.72067410016741 32 5.81452901785714 6.60698188416684 7.37990414639312 Yes 0.787886793990265 -1.56537512853598 C17H14ClNO3S COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc3cccc(OC)c3 XLDCOZRHGHNCKH-UHFFFAOYSA-N methyl 5-chloro-3-[(3-methoxyphenyl)thio]-1H-indole-2-carboxylate 336879 N, Y 0.951176470588235 0.480588235294118 0.892352941176471 17 6.05472794117647 17 6.485 6.07835575315194 5.82677078387079 Yes 1.11296638233158 0.65822921612921 C17H14ClNO5S COC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c3cccc(OC)c3 AOJLBEPGQRROBG-UHFFFAOYSA-N methyl 5-chloro-3-[(3-methoxyphenyl)sulfonyl]-1H-indole-2-carboxylate 336887 N, Y 1.01 0.635 0.9475 16 6.3081484375 16 6.485 6.38770652884047 5.73583333333333 Yes 1.13061165189598 0.74916666666667 C17H14ClNO5S COC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c3ccc(OC)cc3 RKGCTVYCLIHJPE-UHFFFAOYSA-N methyl 5-chloro-3-[(4-methoxyphenyl)sulfonyl]-1H-indole-2-carboxylate 336736 N, Y 0.97875 0.9475 0.9475 32 6.38120647321428 32 6.56283035714286 6.24903886440546 6.69057447652901 Yes 0.980906853389902 -0.12774411938615 C18H16ClNO4S COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc3cc(OC)cc(OC)c3 SLDXDWUAXRKFSR-UHFFFAOYSA-N methyl 5-chloro-3-[(3,5-dimethoxyphenyl)thio)]-1H-indole-2-carboxylate 336847 N, Y 1.01 0.4475 0.9475 16 5.934396484375 16 6.1166625 5.77080119549384 5.87288296285394 Yes 1.04150934705969 0.24377953714606 C17H15NO3S COC(=O)c1[nH]c2cc(OC)ccc2c1Sc3ccccc3 WLUSWFYWJQDIHB-UHFFFAOYSA-N methyl 6-methoxy-3-(phenylthio)-1H-indole-2-carboxylate 336889 Y 1.01 1.01 0.9475 16 6.76891796875 16 6.9440625 6.42412645636832 6.53275810133914 Yes 1.06296029828145 0.41130439866086 C17H15NO5S COC(=O)c1[nH]c2ccc(OC)cc2c1S(=O)(=O)c3ccccc3 CGLJRCQXNGGOJX-UHFFFAOYSA-N methyl 5-methoxy-3-(phenylsulfonyl)-1H-indole-2-carboxylate 336904 N, Y 1.01 0.4475 0.9475 16 5.975590234375 16 6.1166625 5.65163388409501 5.87288296285394 Yes 1.04150934705969 0.24377953714606 C17H15NO3S COC(=O)c1[nH]c2cccc(OC)c2c1Sc3ccccc3 IHSOSUKWKRBPAM-UHFFFAOYSA-N methyl 4-methoxy-3-(phenylthio)-1H-indole-2-carboxylate 336806 N, Y 0.951176470588235 0.598235294117647 0.892352941176471 17 5.65017489495798 17 6.1166625 5.84114656864109 6.3164854385329 Yes 0.968364854082635 -0.1998229385329 C19H19NO4S CCOC(=O)c1[nH]c2ccc(OC)cc2c1Sc3ccccc3OC BBQCVXYXJWKGJS-UHFFFAOYSA-N ethyl 5-methoxy-3-[(2-methoxyphenyl)thio]-1H-indole-2-carboxylate 336744 N, Y 0.97875 0.9475 0.9475 32 5.46639578683036 32 5.668646875 6.31945394484004 7.03323757300824 Yes 0.805979723584884 -1.36459069800824 C19H19NO4S CCOC(=O)c1[nH]c2ccc(OC)cc2c1Sc3cccc(OC)c3 XWJPQPYTEYFHPM-UHFFFAOYSA-N ethyl 5-methoxy-3-[(3-methoxyphenyl)thio]-1H-indole-2-carboxylate 336766 N, Y 0.951176470588235 0.421764705882353 0.892352941176471 17 5.68894548319328 17 6.1166625 6.62678596279727 6.33658333333333 Yes 0.965293467825722 -0.21992083333333 C19H19NO4S CCOC(=O)c1[nH]c2ccc(OC)cc2c1Sc3ccc(OC)cc3 LIIZYUBYQAUCMW-UHFFFAOYSA-N ethyl 5-methoxy-3-[(4-methoxyphenyl)thio]-1H-indole-2-carboxylate 336812 N, Y 1.01 0.4475 0.9475 16 6.58032421875 16 6.8675 7.01720245464609 6.5704854385329 Yes 1.04520435578858 0.297014561467098 C19H19NO4S CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1Sc3ccccc3 WYSDVQNBXSRGCA-UHFFFAOYSA-N ethyl 5,6-dimethoxy-3-(phenylthio)-1H-indole-2-carboxylate 336821 N, Y 1.01 0.0725 0.9475 16 5.34332979910714 16 5.51974553571428 6.51087078586177 6.29384116849968 Yes 0.877007440756576 -0.774095632785399 C19H19NO6S CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1S(=O)(=O)c3ccccc3 DFCUYKHPYGZWOB-UHFFFAOYSA-N ethyl 5,6-dimethoxy-3-(phenylsulfonyl)-1H-indole-2-carboxylate 336796 N, Y 1.01 0.0725 0.9475 16 5.14942494419643 16 5.20657142857143 6.00274050439422 5.51344854798438 Yes 0.944340258779573 -0.30687711941295 C22H25NO7S CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1Sc3cc(OC)c(OC)c(OC)c3 SARJGXFRCJJXEI-UHFFFAOYSA-N ethyl 5,6-dimethoxy-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole-2-carboxylate 339739 Y Y 0.367142857142857 1.01 0.167142857142857 70 5.68040393282313 70 mild 5.82425 5.68040393282313 3.03307724757698 3.03307724757698 Yes 2 1.87281874781165 2.64732668524615 C22H19N3O4 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OC(=O)c4cc5ccccc5[nH]4 MQRZJGARDSCQHC-AWEZNQCLSA-N (11aS)-8-(1H-2-indolecarbonyloxy)-7-methoxy-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one, SID527589 340305 N, Y 1.01 0.51 1.01 16 5.657921875 16 5.726875 6.17181187729513 5.8961408465468 Yes 0.971292095804337 -0.169265846546801 C23H22N6O5S CS(=O)(=O)Nc1ccc(CNc2ncccc2c3oc(Nc4ccc5OCCOc5c4)nn3)cc1 NKVZIBHOHGVPET-UHFFFAOYSA-N N-(4-((3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)pyridin-2-ylamino)methyl)phenyl)methanesulfonamide 340290 N, Y 1.01 0.0725 1.01 16 6.01382589285714 16 5.97747767857143 5.80998194735698 5.40866736808808 Yes 1.10516644337188 0.568810310483349 C22H20N6O5S CS(=O)(=O)Nc1ccc(CNc2ncccc2c3oc(Nc4ccc5OCOc5c4)nn3)cc1 LNDPAVKKTZVBOH-UHFFFAOYSA-N N-(4-((3-(5-(benzo[d][1,3]dioxol-5-ylamino)-1,3,4-oxadiazol-2-yl)pyridin-2-ylamino)methyl)phenyl)methanesulfonamide 339929 N, Y 0.874864864864865 0.928918918918919 0.874864864864865 37 5.17299873310811 37 5.27443269751082 5.84486283048177 5.88368359161067 Yes 0.896450771933325 -0.609250894099846 C20H16N6O3 C(Nc1ncccc1c2oc(Nc3ccc4OCOc4c3)nn2)c5ccncc5 NNMNQNZESDQXQW-UHFFFAOYSA-N 3-(5-(benzo[d][1,3]dioxol-5-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-4-ylmethyl)pyridin-2-amine, N-(benzo[d][1,3]dioxol-5-yl)-5-(2-(pyridin-4-ylmethylamino)pyridin-3-yl)-1,3,4-oxadiazol-2-amine 339930 N, Y 0.874864864864865 0.982972972972973 0.874864864864865 37 5.3386175796332 37 5.46930945616883 5.57112685098368 5.47861221659871 Yes 0.998301985966137 -0.00930276042987987 C20H16N6O3 C(Nc1ncccc1c2oc(Nc3ccc4OCOc4c3)nn2)c5ccccn5 ZGHAKJYOYPNCDO-UHFFFAOYSA-N 3-(5-(benzo[d][1,3]dioxol-5-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-2-ylmethyl)pyridin-2-amine, N-(benzo[d][1,3]dioxol-5-yl)-5-(2-(pyridin-2-ylmethylamino)pyridin-3-yl)-1,3,4-oxadiazol-2-amine 340306 N, Y 1.01 0.51 1.01 16 5.711109375 16 5.85421428571429 6.42709287336437 6.92575 Yes 0.845282357248571 -1.07153571428571 C19H15N5O4 C(Nc1ncccc1c2oc(Nc3ccc4OCOc4c3)nn2)c5occc5 JSSYXNVLXPFUJF-UHFFFAOYSA-N 3-(5-(benzo[d][1,3]dioxol-5-ylamino)-1,3,4-oxadiazol-2-yl)-N-(furan-2-ylmethyl)pyridin-2-amine 340315 Y 0.97969696969697 1.01 0.97969696969697 33 5.11297483766234 33 5.20657142857143 6.2674842613039 6.23029555438407 Yes 0.83568610559859 -1.02372412581264 C20H21N5O4 C(Nc1ncccc1c2oc(Nc3ccc4OCCOc4c3)nn2)C5CCCO5 WNVFEKUGIWQBCB-UHFFFAOYSA-N 3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)-N-((tetrahydrofuran-2-yl)methyl)pyridin-2-amine 340316 N, Y 1.01 0.6975 1.01 16 5.69133761160714 16 5.85421428571429 5.91426822594763 5.77119550963197 Yes 1.01438502229629 0.0830187760823202 C19H19N5O4 C(Nc1ncccc1c2oc(Nc3ccc4OCOc4c3)nn2)C5CCCO5 QFGIYKJHRAVEQI-UHFFFAOYSA-N 3-(5-(benzo[d][1,3]dioxol-5-ylamino)-1,3,4-oxadiazol-2-yl)-N-((tetrahydrofuran-2-yl)methyl)pyridin-2-amine 340015 N, Y 1.01 0.543333333333333 1.01 15 5.5772380952381 15 5.5772380952381 5.72611818737242 5.72611818737242 Yes 0.973999821997625 -0.14888009213432 C22H17F3N6O3 FC(F)(F)c1ccc(c(NCc2ccccn2)n1)c3oc(Nc4ccc5OCCOc5c4)nn3 FEVBDKSSOLFBDM-UHFFFAOYSA-N 3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-2-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine 340091 N, Y 1.01 0.4475 1.01 16 5.15106556919643 16 5.20657142857143 6.70885676944269 7.24699503721684 Yes 0.718445562862008 -2.04042360864541 C20H17N7O3 C(Nc1nccnc1c2oc(Nc3ccc4OCCOc4c3)nn2)c5ccccn5 WRSQXERYMQITTP-UHFFFAOYSA-N 3-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-ylamino)-1,3,4-oxadiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrazin-2-amine 343116 N, Y 0.93 0.21 0.77 25 5.67245703571429 25 6.04388839285714 5.47249909063594 6.494 Yes 6.494 0.930688080205904 -0.45011160714286 C18H14BrN5O2S Nc1ccccc1C(=O)NC(=O)Nc2ccc(Sc3ncc(Br)cn3)cc2 NLTDHYZPTNFBOK-UHFFFAOYSA-N 1-(2-aminobenzoyl)-3-[4-(5-bromopyrimidin-2-ylsulfanyl)phenyl]urea 343454 N, Y 0.91 0.11 0.41 10 7.08501205357143 10 7.08501205357143 3.74328137359874 3.74328137359874 Yes 5.191 1.8927276222252 3.34173067997269 C18H12BrN5O6S [O-][N+](=O)c1ccccc1C(=O)NC(=O)Nc2ccc(cc2)S(=O)(=O)c3ncc(Br)cn3 UAMBTBYREUFXRQ-UHFFFAOYSA-N 1-[4-(5-bromopyrimidine-2-sulfonyl)phenyl]-3-(2-nitrobenzoyl)-urea 345157 N, Y 0.286595744680851 0.967446808510638 0.0525531914893617 47 5.17980176671733 47 5.10976041666667 4.64384116554064 4.54287302005556 No 4.60205999132796 1.1247860977202 0.566887396611107 C33H41N3O10S2 CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)S(=O)(=O)c5ccc6OCOc6c5 JORVRJNILJXMMG-OLNQLETPSA-N (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl(1S,2R)-[(1,3-benzodioxol-5-yl-sulfonyl)(isobutyl)amino]-2-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl}propylcarbamate, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl(2S,3R)-3-hydroxy-4-(N-isobutylbenzo[d][1,3]dioxole-5-sulfonamido)-1-(4-((2-methylthiazol-4-yl)methoxy)phenyl)butan-2-ylcarbamate, (3R,3aS,6aR)-tetrahydro-2H-furo[2,3-b]furan-3-yl (2S,3R)-3-hydroxy-4-(N-isobutylbenzo[d][1,3]dioxole-5-sulfonamido)-1-(4-((2-methylthiazol-4-yl)methoxy)phenyl)butan-2-ylcarbamate, Brecanavir, brecanavir, {(S)-3-[(R)-(benzo[1,3]dioxole-5-sulfonyl)-isobutyl-amino]-2-hydroxy-1-[4-(2-methyl-thiazol-4-ylmethoxy)-benzyl]-propyl}-carbamic acid (3R,3aS,6aR)-(hexahydro-furo[2,3-b]furan-3-yl) ester BRECANAVIR 344427 N, Y 0.885 0.635 1.01 8 4.99309375 8 4.99309375 5.71554214559735 5.71554214559735 Yes 0.873599323179893 -0.72244839559735 C24H24N2O5 COc1cc2C(=O)N(CCN3CCOCC3)C4=C(C(=O)c5ccccc45)c2cc1OC OTBCPCCVOWNFAW-UHFFFAOYSA-N 2,3-dimethoxy-6-(2-morpholinoethyl)-6H-indeno[1,2-c]isoquinoline-5,11-dione 504973 Y Y 0.273157894736842 1.01 0.0494736842105263 76 5.95582888862782 76 mild 5.94571428571429 5.94571428571429 5.07970474994418 5.78260693535881 No 1.0282065428584 0.16310735035548 C18H12BrN3O2S BrC1=C[C@@]23C[C@@H](NC4=C2C5=NCCc6c[nH]c(C4=O)c56)SC3=CC1=O SVKKMXJIWIOCJC-VOJFVSQTSA-N (+)-Discorhabdin B, SID507059, discorhabdin B (+)-DISCORHABDIN B 464315 N, Y 0.76 0.26 0.76 4 5.39702745535714 4 5.39702745535714 4.91286540512452 4.91286540512452 Yes 1.09854982994804 0.484162050232623 C20H16BrN3O2S CSC1=CC(=O)C(=C[C@]12C=CNC3=C2C4=NCCc5cn(C)c(C3=O)c45)Br PJXXBELCKGMRLV-HXUWFJFHSA-N Discorhabdin U, discorhabdin U DISCORHABDIN U 345080 Y Y 0.445897435897436 1.01 0.401025641025641 156 7.92955889423077 156 ultrapotent 7.948625 7.89821292372881 7.51241285138629 7.53621536475826 Yes 7.53621536475826 1.04803439676941 0.361997558970547 C20H24O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2O DFBIRQPKNDILPW-CIVMWXNOSA-N SID26719814, SID26756783, SID26756784, SID438041, SID49681800, Triptolide, triptolide TRIPTOLIDE 344591 Y N, Y 0.333943661971831 0.911408450704225 0.122676056338028 71 7.34795889922871 71 potent 7.76785714285714 7.36252232142857 4.55780490722343 4.54322050785623 Yes 1.62055139271738 2.81930181357234 C20H22O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47C2=O SWOVVKGLGOOUKI-ZHGGVEMFSA-N SID439855, TRIPTONIDE, Triptonide, triptonide TRIPTONIDE 345210 Y 0.565555555555556 1.01 0.676666666666667 9 7.948625 9 7.948625 7.10872991946238 7.10872991946238 Yes 5.81936321684278 1.11814980876375 0.839895080537619 C20H24O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@H]2O DFBIRQPKNDILPW-FKXGARDLSA-N 14-epi-triptolide, Epi-triptonide, Epitriptoiide EPITRIPTOIIDE 346932 Y 0.9475 1.01 0.0725 16 6.48928571428574 16 6.48928571428574 5.28894398584906 4.633 No 1.40066602941631 1.85628571428574 C22H25NO6 COC1=CC2=C(C=CC1=O)c3c(CC[C@@H]2NC(=O)C)cc(OC)c(OC)c3OC MDYALASTPGGXQH-INIZCTEOSA-N isocolchicine ISOCOLCHICINE 347323 Y 0.9475 1.01 1.01 16 5.445172265625 16 5.4449125 5.03897797313831 5.53481735014097 Yes 0.983756491957466 -0.0899048501409698 C22H25NO5S COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)\N=C(\C)/S LWVQZKHUPXTDMD-INIZCTEOSA-N N-((S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-thioacetamide 347332 N, Y 0.9475 0.635 1.01 16 5.340490234375 16 5.36121875 5.60899908204846 5.69139710266236 Yes 0.941986414459131 -0.330178352662358 C22H27NO5 CCN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 YRXXFSNQKRFSPW-INIZCTEOSA-N (S)-7-ethylamino-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-9-one 347493 N, Y 0.9475 0.385 0.0725 16 5.58109933035714 16 5.59630803571429 5.12439170700988 4.52570438643896 No 1.23656066721533 1.07060364927533 C22H27NO5 CCN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=C1C=C(OC)C(=O)C=C3 IDHSHVKZKDMWGM-INIZCTEOSA-N (S)-7-ethylamino-1,2,3,9-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-one 348365 Y 1.01 1.01 0.343333333333333 3 8.33850892857144 3 8.33850892857144 5.2658043345932 5.2658043345932 Yes 1.5835204650109 3.07270459397824 C38H34ClFN8O7S COc1c(N2CCN(CN3C(=O)\C(=N/c4ccc(cc4)S(=O)(=O)Nc5ncccn5)\c6cc(Cl)ccc36)C(C)C2)c(F)cc7C(=O)C(=CN(C8CC8)c17)C(=O)O UVGXUJBRINEWKU-SIFGHBQMSA-N 7-(4-{[(3Z)-5-chloro-2-oxo-3-({4-[(pyrimidin-2-yl)sulfamoyl]phenyl}imino)-2,3-dihydro-1H-indol-1-yl]methyl}-3-methylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid 347859 N, Y 1.01 0.676666666666667 0.343333333333333 3 8.33850892857144 3 8.33850892857144 5.45060380649023 5.45060380649023 Yes 1.52983214788836 2.88790512208121 C38H34F2N8O7S COc1c(N2CCN(CN3C(=O)\C(=N/c4ccc(cc4)S(=O)(=O)Nc5ncccn5)\c6cc(F)ccc36)C(C)C2)c(F)cc7C(=O)C(=CN(C8CC8)c17)C(=O)O YFGDWXZLXUVELG-SIFGHBQMSA-N 1-cyclopropyl-6-fluoro-7-(4-{[(3Z)-5-fluoro-2-oxo-3-({4-[(pyrimidin-2-yl)sulfamoyl]phenyl}imino)-2,3-dihydro-1H-indol-1-yl]methyl}-3-methylpiperazin-1-yl)-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid 347929 N, Y 1.01 0.676666666666667 0.343333333333333 3 8.33850892857144 3 8.33850892857144 5.45060380649023 5.45060380649023 Yes 1.52983214788836 2.88790512208121 C38H35FN8O7S COc1c(N2CCN(CN3C(=O)\C(=N/c4ccc(cc4)S(=O)(=O)Nc5ncccn5)\c6ccccc36)C(C)C2)c(F)cc7C(=O)C(=CN(C8CC8)c17)C(=O)O FIZGTEBBXYXZCS-QZJDNAQXSA-N 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-4-{[(3Z)-2-oxo-3-({4-[(pyrimidin-2-yl)sulfamoyl]phenyl}imino)-2,3-dihydro-1H-indol-1-yl]methyl}piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid 348106 N, Y 1.01 0.676666666666667 0.343333333333333 3 8.33850892857144 3 8.33850892857144 5.34771491760134 5.34771491760134 Yes 1.55926579053911 2.9907940109701 C39H37FN8O7S COc1c(N2CCN(CN3C(=O)\C(=N/c4ccc(cc4)S(=O)(=O)Nc5ncccn5)\c6cc(C)ccc36)C(C)C2)c(F)cc7C(=O)C(=CN(C8CC8)c17)C(=O)O LHFNYUJGHADCSE-SLSZCLEPSA-N 1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-4-{[(3Z)-5-methyl-2-oxo-3-({4-[(pyrimidin-2-yl)sulfamoyl]phenyl}imino)-2,3-dihydro-1H-indol-1-yl]methyl}piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid 348847 N, Y 0.97 0.31 0.75 50 4.76632020535714 50 5.75418080357143 5.86903557679811 6.69969935682015 Yes 0.858871495138629 -0.94551855324872 C20H20O4S COc1cc(\C=C/Cc2cc(O)c3ccsc3c2)cc(OC)c1OC PFXLWGSECSGAJQ-XQRVVYSFSA-N 6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzo[b]thiophen-4-ol 348864 N, Y 0.989591836734694 0.479387755102041 0.765102040816327 49 5.25423852040816 49 6.59165625 6.43884447313459 7.44046012387928 Yes 0.885920513013013 -0.84880387387928 C20H20O5 COc1cc(\C=C/Cc2cc(O)c3ccoc3c2)cc(OC)c1OC MAAOZQJDAZSONY-XQRVVYSFSA-N 6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzofuran-4-ol 608318 Y 1.01 1.01 0.51 2 6.21010267857143 2 6.21010267857143 4.10270210509116 4.10270210509116 Yes 1.51366161117697 2.10740057348027 C23H28N6O6S C\N=C(/S)\N(C)CCNc1c2ccccc2nc3c(cccc13)C(=O)NCCOC(=O)C.O[N+](=O)[O-] BUKTYFBTCFGMOC-UHFFFAOYSA-N acetic acid 2-({9-[2-(1,3-dimethylthioureido)ethylamino]acridine-4-carbonyl}amino)ethyl ester hydronitrate 425501 N, Y 0.635 0.635 0.135 8 4.7773125 8 5.92425 6.0802880308242 6.0802880308242 Yes 5.98275157615101 0.974337065936159 -0.156038030824201 C30H21NO9 COC1=CC(=O)c2c(O)c3C(=O)[C@@]4(CCc5cc6C=C(NC(=O)c6c(O)c45)\C=C\C=C\C)C(=O)c3c(O)c2C1=O BZONSJUONOFNNP-MHSJTTIKSA-N Fredericamycin A FDM A 349050 Y 1.01 1.01 0.51 2 5.95797265625 2 5.95797265625 5.74394439599297 5.74394439599297 Yes 1.03726154807598 0.21402826025703 C30H20FNO9 COC1=CC(=O)c2c(O)c3C(=O)[C@@]4(CCc5c(F)c6cc(\C=C\C=C\C)nc(O)c6c(O)c45)C(=O)c3c(O)c2C1=O AWVCTSCMDRIBAM-MHSJTTIKSA-N (8S)-5-Fluoro-4´,9,9´-trihydroxy-6´-methoxy-3-[(1E,3E)-penta-1,3-dienyl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2´-cyclopenta[b]naphtalene]-1,1´-3´,5´,8´(2H)-pentone 349258 Y 1.01 1.01 0.51 2 6.0323125 2 6.0323125 4.23049312129345 4.23049312129345 Yes 1.42591237641716 1.80181937870655 C30H20ClNO9 COC1=CC(=O)c2c(O)c3C(=O)[C@@]4(CCc5c(Cl)c6cc(\C=C\C=C\C)nc(O)c6c(O)c45)C(=O)c3c(O)c2C1=O BLIFBEZATKSZCT-MHSJTTIKSA-N (8S)-5-Chloro-4´,9,9´-trihydroxy-6´-methoxy-3-[(1E,3E)-penta-1,3-dienyl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2'-cyclopenta[b]naphtalene]-1,1´-3´,5´,8´(2H)-pentone 349296 Y 1.01 1.01 0.51 2 6.32439285714286 2 6.32439285714286 5.25482977193475 5.25482977193475 Yes 1.20353905485588 1.06956308520811 C30H20BrNO9 COC1=CC(=O)c2c(O)c3C(=O)[C@@]4(CCc5c(Br)c6cc(\C=C\C=C\C)nc(O)c6c(O)c45)C(=O)c3c(O)c2C1=O VSOMBZPSHIEFJN-MHSJTTIKSA-N (8S)-5-Bromo-4´,9,9´-trihydroxy-6´-methoxy-3-[(1E,3E)-penta-1,3-dienyl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2´-cyclopenta[b]naphtalene]-1,1´-3´,5´,8´(2H)-pentone 349501 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.52391666666667 3 5.52391666666667 4.22595814997521 4.22595814997521 Yes 1.30713946296394 1.29795851669146 C30H20INO9 COC1=CC(=O)c2c(O)c3C(=O)[C@@]4(CCc5c(I)c6cc(\C=C\C=C\C)nc(O)c6c(O)c45)C(=O)c3c(O)c2C1=O BMFHUAJOZRXTNO-MHSJTTIKSA-N (8S)-5-Iodo-4´,9,9´-trihydroxy-6´-methoxy-3-[(1E,3E)-penta-1,3-dienyl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2´-cyclopenta[b]naphtalene]-1,1´-3´,5´,8´(2H)-pentone 349254 N, Y 1.01 0.51 0.51 2 5.95797265625 2 5.95797265625 5.12530638876844 5.12530638876844 Yes 1.16246175434629 0.83266626748156 C33H26N2O9 C\C=C\C=C\c1cc2cc3CC[C@@]4(C(=O)C5=C(C(=O)c6c(O)c(cc(O)c6C5=O)N7CCOCC7)C4=O)c3c(O)c2c(O)n1 MTDIGGNCCXONEH-GMQUUGCISA-N (8S)-4´,9,9´-Trihydroxy-6´-morpholino-3-[(1E,3E)-penta-1,3-dienyl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2´-cyclopenta[b]naphtalene]-1,1´-3´,5´,8´(2H)-pentone 349255 Y 1.01 1.01 0.51 2 6.0401875 2 6.0401875 4.26968025794968 4.26968025794968 Yes 1.41466974927545 1.77050724205032 C32H26N2O8 C\C=C\C=C\c1cc2cc3CC[C@@]4(C(=O)C5=C(C(=O)c6c(O)c(NC(C)C)cc(O)c6C5=O)C4=O)c3c(O)c2c(O)n1 BVRIPPYPKBDWBV-ASISWNIKSA-N (8S)-4´,9,9´-trihydroxy-6´-isopropylamino-3-[(1E,3E)-penta-1,3-dienyl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2´-cyclopenta[b]naphtalene]-1,1´-3´,5´,8´(2H)-pentone 349497 Y 1.01 1.01 0.51 2 5.993875 2 5.993875 5.02568025794968 5.02568025794968 Yes 1.19264949068712 0.96819474205032 C31H24N2O8 C\C=C\C=C\c1cc2cc3CC[C@@]4(C(=O)C5=C(C(=O)c6c(O)c(cc(O)c6C5=O)N(C)C)C4=O)c3c(O)c2c(O)n1 RMHKEZYIHNNJAR-RMYFUUNOSA-N (8S)-4´,9,9´-trihydroxy-6´-dimethylamino-3-[(1E,3E)-penta-1,3-dienyl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2´-cyclopenta[b]naphtalene]-1,1´-3´,5´,8´(2H)-pentone 349416 N, Y 1.01 0.51 0.51 2 6.0401875 2 6.0401875 4.83083476639404 4.83083476639404 Yes 1.25034032255023 1.20935273360596 C31H22BrNO9 CCOC1=CC(=O)c2c(O)c3C(=O)[C@@]4(CCc5c(Br)c6cc(\C=C\C=C\C)nc(O)c6c(O)c45)C(=O)c3c(O)c2C1=O KVWTXQNEAFQRPM-PLMJFGNFSA-N (8S)-5-bromo-4´,9,9´-trihydroxy-6´-ethoxy-3-[(1E,3E)-penta-1,3-dienyl]-6,7-dihydrospiro[cyclopenta[g]isoquinoline-8,2´-cyclopenta[b]naphtalene]-1,1´-3´,5´,8´(2H)-pentone 558657 Y 1.01 1.01 0.51 4 7.11883526785714 4 7.11883526785715 3.77168384462074 3.77168384462074 Yes 1.88744220383429 3.34715142323641 C27H30N2O9 COC1=C(C)C(=O)C2=C([C@H](COC(=O)C)N3[C@@H](O)[C@@H]4CC5=C([C@H]([C@@H]3C2)N4C)C(=O)C(=C(C)C5=O)OC)C1=O QCUVHQFXYHRYHX-PIHYCAAOSA-N (-)-jorumycin, [(1R,2S,10R,12S,13S)-12-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate 1547815 Y 1.01 1.01 1.01 2 6.84440625 2 6.84440625 3.77168384462074 3.77168384462074 Yes 1.81468185881 3.07272240537926 C27H30N2O9 COC1=C(C)C(=O)C2=C([C@H](COC(=O)C)N3[C@@H](O)[C@@H]4CC5=C([C@H]([C@H]3C2)N4C)C(=O)C(=C(C)C5=O)OC)C1=O QCUVHQFXYHRYHX-MFTQVVHASA-N 3-epi-jorumycin 1547814 Y 1.01 1.01 1.01 2 6.28632142857143 2 6.28632142857143 5.5459849567872 5.5459849567872 Yes 1.13349053009569 0.74033647178423 C30H32N2O9 COC1=C(C)C(=O)C2=C([C@H](COC(=O)\C(=C/C)\C)N3[C@H](C2)[C@@H]4N(C)[C@@H](CC5=C4C(=O)C(=C(C)C5=O)OC)C3=O)C1=O IECPOXKFSCFJHH-OZRBAFTJSA-N 3-epi-renieramycin G 3-EPI-RENIERAMYCIN G 349801 N, Y 1.01 0.51 0.26 4 5.73357633928571 4 6.90699136904762 5.31894672224897 5.47068119390977 Yes 1.26254686102652 1.43631017513785 C27H34N8O5S CCN1CCN(CC1)S(=O)(=O)c2cnc(OCCOC)c(c2)C3=Nc4c(CC)n(Cc5ccccn5)nc4C(=O)N3 QDPNAMRLQRQPMR-UHFFFAOYSA-N 3-ethyl-5-(5-(4-ethylpiperazin-1-ylsulfonyl)-2-(2-methoxyethoxy)pyridin-3-yl)-2-(pyridin-2-ylmethyl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one 353682 N, Y 1.01 0.394615384615385 0.856153846153846 13 5.65028125 13 5.59073579545455 5.37818633982396 4.94783281701211 Yes 1.12993627760258 0.642902978442435 C31H48ClN3O10 Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)cc(O)c2NC[C@H](O)CO FUIBKQFMQOIMEG-VLRIQGJISA-N 17-((S)-amino-3,2-propanediol)-17-demethoxygeldanamycin hydroquinone 353683 Y 1.01 1.01 0.856153846153846 13 6.87231146978022 13 6.90540381493507 4.93562997312005 5.16910827575501 Yes 1.33589846576128 1.73629553918006 C31H45N3O10 CO[C@H]1C[C@H](C)CC2=C(NC[C@H](O)CO)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]1O)\C)\C)C2=O BDPJPPWISVHITL-KHDSOVHCSA-N 17-((S)-amino-3,2-propanediol)-17-demethoxygeldanamycin 352356 N, Y 0.593333333333333 0.51 0.176666666666667 12 5.34524233630952 12 5.13501805555556 5.77465706531535 5.82835451222486 Yes 0.881040788576768 -0.693336456669305 C24H32N8OS CN1CCN(Cc2cnc(Nc3ncc(s3)c4cc(C)nc(OC5CCCCC5)n4)cn2)CC1 DLIDUXYWQPLFEM-UHFFFAOYSA-N N-(5-(2-(cyclohexyloxy)-6-methylpyrimidin-4-yl)thiazol-2-yl)-5-((4-methylpiperazin-1-yl)methyl)pyrazin-2-amine 351597 N, Y 0.862459016393443 0.550983606557377 0.829672131147541 61 4.83641644711163 61 5.01053327156334 6.05884659261756 6.44641679545917 Yes 0.77725865865402 -1.43588352389583 C20H19NO4S COc1cc(cc(OC)c1OC)C(=O)c2cc(sc2N)c3ccccc3 VLEAPSVRKUDCRE-UHFFFAOYSA-N (2-amino-5-phenylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone 351708 N, Y 0.952307692307692 0.529230769230769 0.952307692307692 52 5.29280767513736 52 5.40734596354167 5.72440228707537 6.63708640823921 Yes 0.814716824664065 -1.22974044469754 C21H21NO4S COc1cc(cc(OC)c1OC)C(=O)c2cc(sc2N)c3ccc(C)cc3 QXHXWGSZULMOLZ-UHFFFAOYSA-N (2-amino-5-p-tolylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone 351641 N, Y 0.51 0.51 0.51 2 5.78771875 2 5.78771875 5.13406054962197 5.13406054962197 Yes 1.12731797649448 0.65365820037803 C15H17NO4S COc1cc(cc(OC)c1OC)C(=O)c2c(C)csc2N IYJHEDQMWWZIDN-UHFFFAOYSA-N (2-amino-4-methylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone 351549 N, Y 0.81 0.49 0.77 25 5.50793618154762 25 5.73868988095238 5.64435880656638 6.37723367414498 Yes 0.899871350836425 -0.638543793192597 C21H21NO4S COc1cc(cc(OC)c1OC)C(=O)c2c(C)c(sc2N)c3ccccc3 WIVHSDFFNKQJNA-UHFFFAOYSA-N (2-amino-4-methyl-5-phenylthiophen-3-yl)(3,4,5-trimethoxyphenyl)methanone 351365 Y 1.01 1.01 0.81 5 6.07796875 5 6.07796875 5.20960459479689 5.20960459479689 Yes 1.16668523290048 0.868364155203111 C27H43NO7 C[C@H]1CCC\C=C\[C@@H]2C[C@@H](C[C@H]2[C@H](O)\C=C\C(=O)O1)OC(=O)CCCC(=O)NCCCCCCO ZKZSNNPLPPNMIW-URPWZKKFSA-N brefeldin A 7-O-glutarylamidohexanol 352712 N, Y 0.957368421052631 0.588947368421053 0.0626315789473684 19 6.15596373746867 19 6.04823958333333 6.63938007515955 7.89421302806847 No 7.89421302806847 0.766161181846545 -1.84597344473514 C28H37ClN2O8 COC1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CC(O)C3(C)OC3C(C)C4CC1(O)NC(=O)O4 QWPXBEHQFHACTK-KZVYIGENSA-N Maytansinol, maytansinol MAYTANSINOL 352575 N, Y 0.26 0.51 0.26 4 5.23555654500216 4 5.65763433925654 4.32535875612585 4.720499169113 Yes 1.19852459169474 0.937135170143536 C26H26N2O3Si O=C1NC(=O)N(CCCCO[Si](c2ccccc2)(c3ccccc3)c4ccccc4)C=C1 VBFAJDPJEBPDOZ-UHFFFAOYSA-N 1-(4-triphenylsilyloxybutyl)uracil 352519 N, Y 0.26 0.26 0.51 4 4.22593621725683 4 5.22220567555147 4.41628933604134 4.01615082753161 Yes 1.300301183848 1.20605484801986 C27H28N2O3Si O=C1NC(=O)N(CCCCCO[Si](c2ccccc2)(c3ccccc3)c4ccccc4)C=C1 FBIFSJIPRNSJQP-UHFFFAOYSA-N 1-(5-triphenylsilyloxypentyl)uracil 352576 N, Y 0.21 0.21 0.41 5 4.64232647380547 5 5.58409961703431 4.04264423469987 4.51058499631718 Yes 1.23799897831293 1.07351462071713 C28H30N2O3Si O=C1NC(=O)N(CCCCCCO[Si](c2ccccc2)(c3ccccc3)c4ccccc4)C=C1 ZJOGFOJOQLUFHW-UHFFFAOYSA-N 1-(6-triphenylsilyloxyhexyl)uracil 355097 N, Y 0.51 0.176666666666667 0.51 6 6.1235 6 6.1235 3.65616663744252 3.65616663744252 Yes 1.67484160521835 2.46733336255748 C31H39NO8 COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@H](C(=C23)C)c4cocc4)[C@H](O)[C@H]5[C@@](C)(C=CC(=O)[C@]15C)C(=O)N6CCOCC6 CJGRGLHJUGKHHA-YWJRWWMVSA-N methyl 2-[(1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-4,8,10,12-tetramethyl-4-[(morpholin-4-yl)carbonyl]-7-oxo-16-oxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-5,11-dien-9-yl]acetate 355121 N, Y 0.51 0.51 0.51 6 5.23771875 6 5.23771875 3.62507082364702 3.62507082364702 Yes 1.44485970200454 1.61264792635298 C32H41NO7 COC(=O)C[C@@H]1[C@]2(C)[C@@H]([C@@H](O)[C@H]3O[C@@H]4C[C@H](C(=C4[C@@]13C)C)c5cocc5)[C@@](C)(C=CC2=O)C(=O)N6CCCCC6 JOKKDLPSYOGJBE-UQKUJDMESA-N methyl 2-[(1S,2R,3R,4R,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-4,8,10,12-tetramethyl-7-oxo-4-[(piperidin-1-yl)carbonyl]-16-oxatetracyclo[8.6.0.0^{3,8}.0^{11,15}]hexadeca-5,11-dien-9-yl]acetate 355712 N, Y 0.843333333333333 0.343333333333333 1.01 6 5.06897008928572 6 5.06897008928571 4.17857252945363 4.17857252945363 Yes 1.21308653937581 0.890397559832083 C42H40N6O4 O=C1N(CCNCCNCCNCCNCCN2C(=O)c3ccccc3C4=C2c5ccccc5C4=O)C6=C(C(=O)c7ccccc67)c8ccccc18 BCHKWLVHYZPQJY-UHFFFAOYSA-N bis-1,2-{(5,6-dihydro-5,11-diketo-11H-indeno[1,2-c]isoquinoline)-6-(ethylamino)-ethylamino}ethane 355713 N, Y 1.01 0.635 1.01 8 7.179875 8 7.179875 5.59555900795121 5.59555900795121 Yes 1.28313810823861 1.58431599204879 C43H40N4O8 COc1cc2C(=O)N(CCNCCCNCCN3C(=O)c4cc(OC)c(OC)cc4C5=C3c6ccccc6C5=O)C7=C(C(=O)c8ccccc78)c2cc1OC DKVWONSQRZCQDD-UHFFFAOYSA-N bis-1,3-{(5,6-dihydro-5,11-diketo-2,3-dimethoxy-11H-indeno-[1,2-c]isoquinoline)-6-ethylamino}propane 355714 N, Y 1.01 0.26 1.01 8 6.95043303571429 8 6.95043303571429 6.60794767928091 6.60794767928091 Yes 1.05182930813863 0.34248535643338 C45H44N4O8 COc1cc2C(=O)N(CCCNCCCNCCCN3C(=O)c4cc(OC)c(OC)cc4C5=C3c6ccccc6C5=O)C7=C(C(=O)c8ccccc78)c2cc1OC RDAXUULQIMXUMI-UHFFFAOYSA-N bis-1,3-{(5,6-dihydro-5,11-diketo-2,3-dimethoxy-11H-indeno-[1,2-c]isoquinoline)-6-propylamino}propane 355717 Y 1.01 1.01 1.01 8 7.66224553571429 8 7.66224553571429 6.50287566833584 6.50287566833584 Yes 1.17828571950464 1.15936986737845 C39H28N8O12 [O-][N+](=O)c1cc2C(=O)N(CCNCCCNCCN3C(=O)c4cc(c(cc4C5=C3c6ccccc6C5=O)[N+](=O)[O-])[N+](=O)[O-])C7=C(C(=O)c8ccccc78)c2cc1[N+](=O)[O-] LZYUTTCSULJXRV-UHFFFAOYSA-N bis-1,3-{(5,6-dihydro-5,11-diketo-3-nitro-11H-indeno[1,2-c]isoquinoline)-6-ethylamino}propane 355718 N, Y 1.01 0.635 1.01 8 7.45884375000001 8 7.45884375000001 6.52419266360151 6.52419266360151 Yes 1.14325927123718 0.934651086398502 C41H32N8O12 [O-][N+](=O)c1cc2C(=O)N(CCCNCCCNCCCN3C(=O)c4cc(c(cc4C5=C3c6ccccc6C5=O)[N+](=O)[O-])[N+](=O)[O-])C7=C(C(=O)c8ccccc78)c2cc1[N+](=O)[O-] SRWRZZBNRYKQEV-UHFFFAOYSA-N bis-1,3-{(5,6-dihydro-5,11-diketo-3-nitro-11H-indeno[1,2-c]isoquinoline)-6-propylamino}propane 355722 Y 0.843333333333333 1.01 1.01 6 5.36391011904763 6 5.36391011904762 5.8238921651881 5.8238921651881 Yes 0.921018103856733 -0.459982046140476 C43H40N4O6 COc1cc2C(=O)N(CCCNCCCNCCCN3C(=O)c4ccccc4C5=C3c6ccccc6C5=O)C7=C(C(=O)c8ccccc78)c2cc1OC JULIXIFRZRRLSM-UHFFFAOYSA-N 1,3-{6-(3-amino-1-propyl)-5,6-dihydro-2,3-dimethoxy-8,9-methylenedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline}-{5',6'-Dihydro-6'-(3'-amino-1'-propyl)-5',11'-dioxo-11'H-indeno[1,2-c]-isoquinoline}propane 355706 N, Y 1.01 0.843333333333333 0.176666666666667 6 5.51936979166667 6 5.51936979166667 5.9370281120577 5.9370281120577 Yes 0.929651955067756 -0.417658320391033 C38H49N5O8 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\CCCN(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c5ccccc5nc34)C2=O FKXAXLQDFWXZTE-PWVVZVDOSA-N (4-{[3-(camptothecinyl-7-methylidene)amino)propyl]-tertbutoxycarbonylamino}butyl)carbamic acid tert-butyl 356036 N, Y 1.01 0.438571428571429 0.152857142857143 7 7.04942708333334 7 7.04942708333334 6.34244074665267 6.34244074665267 Yes 1.11146912756793 0.706986336680671 C46H64N6O10 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\CCCN(CCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c5ccccc5nc34)C2=O GRKUCHHOZRZCDZ-RLWLGXDJSA-N {3-[(4-{[3-(camptothecinyl-7-methylidene)amino)propyl]-tertbutoxycarbonylamino}butyl)-tert-butoxycarbonylamino]propyl}-acarbamic acid tert-butyl ester 356591 N, Y 1.01 0.0725 1.01 16 6.70385481770833 16 6.9440625 5.76499112550728 6.04178153529153 Yes 1.14934021686121 0.902280964708471 C20H19NO7 COc1cc(cc(OC)c1OC)c2cocc2c3ccc(OC)c(c3)[N+](=O)[O-] HVEZKGLOMZRUCN-UHFFFAOYSA-N 3-(4-methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)furan 356592 Y 1.01 1.01 1.01 16 5.84334272693452 16 5.93077678571429 6.69851028172186 6.93975422344134 Yes 0.854609053110427 -1.00897743772705 C20H21NO5 COc1ccc(cc1N)c2cocc2c3cc(OC)c(OC)c(OC)c3 DLHPLURTTQBGNP-UHFFFAOYSA-N 2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)-3-furyl]aniline 356627 N, Y 0.963488372093023 0.707674418604651 0.568139534883721 43 4.87080713593577 43 5.93077678571429 6.54961114789619 7.08443262212431 Yes 0.83715621307383 -1.15365583641002 C20H20O6 COc1ccc(cc1O)c2cocc2c3cc(OC)c(OC)c(OC)c3 OKEXOKMNOKAZRI-UHFFFAOYSA-N 2-methoxy-5-[4-(3,4,5-trimethoxyphenyl)-3-furyl]phenol 356628 N, Y 0.963488372093023 0.358837209302326 0.568139534883721 43 4.35358729049536 43 5.193984375 5.44899001845244 5.70181655051212 Yes 0.910935020267092 -0.50783217551212 C21H20O6 COc1ccc(cc1)c2coc(C=O)c2c3cc(OC)c(OC)c(OC)c3 GOGPSENJIRRGAI-UHFFFAOYSA-N 4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2-furaldehyde 356478 N, Y 0.963488372093023 0.405348837209302 0.568139534883721 43 4.44473569671607 43 5.36121875 5.56611378019287 6.21794551905248 Yes 0.862217067288967 -0.856726769052477 C21H20O6 COc1ccc(cc1)c2c(occ2c3cc(OC)c(OC)c(OC)c3)C=O FMKWOVWYLDGGIZ-UHFFFAOYSA-N 3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2-furaldehyde 355983 Y 0.9475 1.01 0.9475 16 6.59768045479911 16 6.87547321428571 4.66258070557699 7.32516141115398 Yes 0.938610472639752 -0.449688196868271 C20H18O6 COc1cc(cc(OC)c1OC)c2cocc2c3ccc4OCOc4c3 HNVZRMDRUJAVSA-UHFFFAOYSA-N 5-(4-(3,4,5-trimethoxyphenyl)-3-furyl)]-1,3-benzodioxole 357937 N, Y 1.01 0.26 0.76 4 5.89121979166667 4 5.89121979166667 6.24207965057398 6.24207965057398 Yes 5.94839426497207 0.943791191630332 -0.350859858907315 C35H38N8O8 COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)cn1C QYXZOBMBLAFPHN-QHCPKHFHSA-N (11aS) methyl 4-{[4-({4-[4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8-yloxy)propionylamino]-1-methyl-1H-pyrrole-2-carbonyl]amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carboxylate 358183 N, Y 0.787777777777778 0.454444444444444 0.565555555555556 9 5.26642840608466 9 5.34953683035714 5.37450017726739 5.37450017726739 Yes 7.16914778205487 0.995355224469833 -0.0249633469102504 C36H40N8O8 COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)cn1C BUQPABHBXQISJT-DEOSSOPVSA-N (11aS) methyl 4-{[4-({4-[4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8-yloxy)butyrylamino]-1-methyl-1H-pyrrole-2-carbonyl]amino)-1-methyl-1Hpyrrole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carboxylate, (S)-methyl 4-(4-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylate 358213 N, Y 0.843333333333333 0.343333333333333 0.51 6 5.84265252976191 6 6.35678571428572 7.19631437424895 7.19631437424895 Yes 7.26213866241338 0.883339079381055 -0.83952865996323 C42H46N10O9 COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCOc5cc6N=C[C@@H]7CCCN7C(=O)c6cc5OC)cn4C)cn3C)cn2C)cn1C HMEZUKWLJLBROO-NDEPHWFRSA-N (11aS) methyl 4-[(4-{[4-({4-[4-(7-methoxy-5-oxo-2,3,5,11atetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8-yloxy)butyrylamino]-1-methyl-1H-pyrrole-2-carbonyl]amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)-amino]-1-methyl-1H-p 357757 N, Y 0.843333333333333 0.343333333333333 0.51 6 7.10786134053669 6 5.62116934523809 6.26112684963381 6.26112684963381 Yes 7.15216034937815 0.897788765542556 -0.639957504395721 C54H58N14O11 COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCOc7cc8N=C[C@@H]9CCCN9C(=O)c8cc7OC)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C NXMDTFAJEDJEDB-BHVANESWSA-N (11aS) methyl 4-{[4-({4-[(4-{[4-({4-[4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-8-yloxy)butyrylamino]-1-methyl-1H-pyrrole-2-carbonyl]amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-met 357758 N, Y 1.01 0.76 0.76 4 5.08654017857144 4 5.08654017857144 3.31601190119325 3.31601190119325 Yes 4.47796597782486 1.53393302863029 1.77052827737819 C36H40N8O9 COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5NC(=O)[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)cn1C MIPBBJCWYROOGE-VWLOTQADSA-N 4-{[4-({4-[4-((11aS)-7-methoxy-1,2,3,10,11,11a-hexahydro-5Hpyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione)-8-yloxy)butyrylamino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1Hpyrrole-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester 360037 N, Y 0.904736842105263 0.904736842105263 0.167894736842105 19 5.48697536046178 19 4.97958198148028 5.16730912417333 4.93127258236806 Yes 5.63 1.00979653797378 0.048309399112223 C62H72N4O20 CC(=O)O[C@H]1C(=O)C2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)NCCCCN8C(=O)N(C=C(C)C8=O)[C@@H]9C[C@@H](O)[C@H](CO)O9 COPMEZSMLGBQSO-UWBYXFAGSA-N (1S,2S,3R,4S,7R,9S,12R,15S)-4,12-bis(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-9-{[(4-{3-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}butyl)carbamoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 360068 N, Y 0.51 0.76 0.76 4 7.49141580471451 4 5.86226992325856 6.42061490403934 6.21842461654116 Yes 6.81 0.942725896791412 -0.3561546932826 C59H68N4O19 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)C3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)NCCCN8C(=O)N(C=C(C)C8=O)[C@H]9C[C@H](O)[C@@H](CO)O9)C3=O)C5(C)C)C HRUOGOZLFUUKTH-NASSWCNLSA-N (1S,2S,3R,4S,7R,9S,12R,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-12-{[(3-{3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}propyl)carbamoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 360080 N, Y 0.904736842105263 0.904736842105263 0.167894736842105 19 5.90761882699503 19 5.50883527608164 6.37809223242156 6.31365306091573 Yes 6.79666666666667 0.872527397836244 -0.804817784834094 C61H72N4O19 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)C3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)NCCCCCN8C(=O)N(C=C(C)C8=O)[C@H]9C[C@H](O)[C@@H](CO)O9)C3=O)C5(C)C)C LCHPMGXMUFIEAO-ASTJOORGSA-N (1S,2S,3R,4S,7R,9S,12R,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-12-{[(5-{3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}pentyl)carbamoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 359983 N, Y 0.954444444444444 0.565555555555556 0.176666666666667 18 5.99163209281108 18 5.583065625 6.55072553333557 6.56381318994255 Yes 6.75 0.850582651187376 -0.980747564942551 C62H74N4O19 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)C3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)NCCCCCCN8C(=O)N(C=C(C)C8=O)[C@H]9C[C@@H](O)[C@H](CO)O9)C3=O)C5(C)C)C GWPLPSUAMLLZHC-QBNGXHRWSA-N (1S,2S,3R,4S,7R,9S,12R,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-12-{[(6-{3-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}hexyl)carbamoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 360010 N, Y 0.954444444444444 0.898888888888889 0.176666666666667 18 5.99163209281108 18 5.583065625 6.56234695486766 6.74704791774584 Yes 6.73 0.827482729197109 -1.16398229274584 C60H70N4O20 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)C3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)NCCOCCN8C(=O)N(C=C(C)C8=O)[C@@H]9C[C@H](O)[C@@H](CO)O9)C3=O)C5(C)C)C XRCANMJCPUASGR-VFYSQLRPSA-N (1S,2S,3R,4S,7R,9S,12R,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-12-({[2-(2-{3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}ethoxy)ethyl]carbamoyl}oxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 360019 N, Y 0.904736842105263 0.852105263157895 0.167894736842105 19 5.4775851128487 19 5.00678644795664 6.24187664852438 6.35438462462546 Yes 7.37 0.787926249939859 -1.34759817666882 C59H79N7O12 CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)([C@H](O)[C@]8(CC)C=CCN9CCC67[C@H]89)C(=O)NCCCCCCN%10C(=O)N(C=C(C)C%10=O)[C@@H]%11C[C@@H](O)[C@H](CO)O%11)C1 DHDYWXLILNBNCG-OMNRHSRBSA-N methyl (13S,17S)-17-ethyl-13-[(9R,10R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-[(6-{3-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}hexyl)carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraene-13-carboxylate 359030 N, Y 0.904736842105263 0.378421052631579 0.167894736842105 19 6.91655101236918 19 6.73667056253997 6.61984630036573 6.50221044871421 Yes 7.63333333333333 1.03605852435492 0.234460113825756 C57H75N7O13 CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)([C@H](O)[C@]8(CC)C=CCN9CCC67[C@H]89)C(=O)NCCOCCN%10C(=O)N(C=C(C)C%10=O)[C@H]%11C[C@H](O)[C@@H](CO)O%11)C1 IGRVYQPZISVWTH-QXLXCXRBSA-N methyl (13S,17S)-17-ethyl-13-[(9R,10R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-{[2-(2-{3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}ethoxy)ethyl]carbamoyl}-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraene-13-carboxylate 359031 N, Y 0.9475 0.5725 0.0725 16 5.75460712541853 16 5.62736770833333 7.16834335269057 7.15315239197531 No 0.786697584500833 -1.52578468364198 C59H79N7O12 CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)([C@H](O)[C@]8(CC)C=CCN9CCC67[C@H]89)C(=O)NCCCCCCN%10C(=O)N(C=C(C)C%10=O)[C@@H]%11C[C@H](O)[C@@H](CO)O%11)C1 DHDYWXLILNBNCG-ZXIUXFAFSA-N methyl (13S,17S)-17-ethyl-13-[(9R,10R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-[(6-{3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl}hexyl)carbamoyl]-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraene-13-carboxylate 358025 Y 1.01 1.01 1.01 4 6.30845267857143 4 6.30845267857143 4.79122804758225 4.79122804758225 Yes 1.31666717090513 1.51722463098918 C20H20FNO2 CC(C)c1cccc(C(C)C)c1N2C(=O)c3cccc(F)c3C2=O UGGRJZORHGIBNC-UHFFFAOYSA-N 2-(2,6-diisopropylphenyl)-4-fluoroisoindoline-1,3-dione 358079 Y 1.01 1.01 1.01 2 6.02155267857143 2 6.02155267857143 5.07658010163725 5.07658010163725 Yes 1.18614353718745 0.94497257693418 C20H20FNO2 CC(C)c1cccc(C(C)C)c1N2C(=O)c3ccc(F)cc3C2=O ASMQYFJUHZBFQX-UHFFFAOYSA-N 2-(2,6-diisopropylphenyl)-5-fluoroisoindoline-1,3-dione 358649 Y 1.01 1.01 1.01 15 5.036078125 15 5.036078125 4.56592916633908 4.56592916633908 Yes 1.10296895583202 0.47014895866092 C23H34N4O8 CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O GDXLZSYACWZHOC-ZNRYNLAGSA-N ustiloxin D USTILOXIN D 358790 N, Y 1.01 0.0688235294117647 1.01 17 4.8743971682423 17 5.09917172619048 5.67346829203239 6.37589049168762 Yes 0.79975836047347 -1.27671876549714 C14H12BrN3S2 Cc1nc(C)c(s1)c2csc(Nc3ccc(Br)cc3)n2 IZBTWVSMTCJNEK-UHFFFAOYSA-N 4-bromo[4-(2,4-dimethylthiazol-5-yl)thiazol-2-yl]phenylamine 358262 N, Y 1.01 0.892352941176471 1.01 17 5.9897740502451 17 6.485 5.49832794297898 6.376875 Yes 1.01695579731452 0.108125 C15H16N4OS COc1ccc(Nc2nc(cs2)n3cc(C)nc3C)cc1 AKRROLKALKQMSL-UHFFFAOYSA-N (4-methoxyphenyl)[4-(2,4-dimethylimidazol-1-yl)thiazol-2-yl]-amine 358313 N, Y 1.01 0.421764705882353 1.01 17 5.22276424632353 17 5.5874375 4.90878355187794 5.8525 Yes 0.954709525843657 -0.265062499999999 C14H14N4OS COc1ccc(Nc2nc(cs2)n3ccnc3C)cc1 UDYMEELZUBHESK-UHFFFAOYSA-N (4-methoxyphenyl)-[4-(2-methylimidazol-1-yl)thiazol-2-yl]-amine 358315 N, Y 1.01 0.892352941176471 1.01 17 5.27517679884454 17 5.52332142857143 5.69320143903008 6.262133223845 Yes 0.882019150844585 -0.73881179527357 C15H16N4S Cc1ccc(Nc2nc(cs2)n3cc(C)nc3C)cc1 KLDXETQGQJMPHG-UHFFFAOYSA-N (4-methylphenyl)[4-(2,4-dimethylimidazol-1-yl)thiazol-2-yl]-amine 358758 N, Y 0.91 0.46 0.76 20 4.37144821428571 20 4.99724553571429 4.84077780477774 4.2027647038849 Yes 1.18903766634734 0.79448083182939 C18H19N3O2 CN(C)CC(=O)Nc1ccc(cc1)C(=O)\C=C\c2ccccn2 CAUGNTZMIDCWNY-ZHACJKMWSA-N 2-(dimethylamino)-N-(4-(3-(pyridin-2-yl)acryloyl)phenyl)acetamide 1293346 Y Y 0.945897435897436 1.01 0.176666666666667 78 9.01139131181318 78 ultrapotent 9.010625 9.01139131181319 4.14660846527104 4.14660846527104 Yes 2.17319560968585 4.86478284654215 C38H41N5O7 COc1c(C)c(OC)c2C[C@H]3[C@@H]4N(C)[C@@H](Cc5c(OC)c(C)c(OC)c(O)c45)[C@H](C#N)N3[C@@H](CNC(=O)c6ccc7ccccc7n6)c2c1O MJTJFOMHOQENRK-RIOXTBHYSA-N QAD, SID536538 1549632 Y 1.01 1.01 1.01 4 5.51129017857143 4 5.51129017857143 7.38169342059042 7.38169342059042 Yes 0.746615967983484 -1.87040324201899 C43H51N5O10 COc1c(C)c(OC)c2C[C@H]3[C@@H]4N(C)[C@@H](Cc5c(OC)c(C)c(OC)c(O)c45)[C@H](C#N)N3[C@@H](CNC(=O)c6oc7ccc(OCCN8CCOCC8)cc7c6)c2c1O GCSFUXQNIMPKJP-XZNPHYGVSA-N N-{[(1R,2S,10R,12R,13S)-12-cyano-8,19-dihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl}-5-[2-(morpholin-4-yl)ethoxy]-1-benzofuran-2-carboxamide 1591446 Y 1.01 1.01 1.01 4 4.93512090773809 4 4.93512090773809 5.73732836676202 5.73732836676202 Yes 0.860177523798125 -0.802207459023925 C41H49N3O11 COc1c(C)c(OC)c2C[C@H]3[C@@H]4N(C)[C@@H](Cc5c(OC)c(C)c(OC)c(O)c45)[C@H](O)N3[C@@H](CNC(=O)c6oc7ccc(OC8CCOCC8)cc7c6)c2c1O SHBQGGJCSWKQPW-VFXCYVGXSA-N 5-(oxan-4-yloxy)-N-{[(1R,2S,10R,13S)-8,12,19-trihydroxy-5,7,16,18-tetramethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),5,7,15(20),16,18-hexaen-10-yl]methyl}-1-benzofuran-2-carboxamide 1549631 Y 1.01 1.01 1.01 3 6.53121875 3 6.53121875 5.38670132211503 5.38670132211503 Yes 1.21247092783596 1.14451742788497 C40H40N4O10 COC1=C(C)C(=O)C2=C([C@H](CNC(=O)c3oc4ccc(OC5CCOCC5)cc4c3)N6[C@@H](C2)[C@@H]7N(C)[C@@H](CC8=C7C(=O)C(=C(C)C8=O)OC)[C@@H]6C#N)C1=O JAAOLQXNYZQFAI-BALRWJBUSA-N N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-5-(oxan-4-yloxy)-1-benzofuran-2-carboxamide 361063 Y 1.01 1.01 0.51 2 5.3123125 2 5.3123125 4.0892635539468 4.0892635539468 Yes 1.29908782594185 1.2230489460532 C23H22N2O5S COc1ccc(cc1)C(=O)Nc2cccc3CCN(c23)S(=O)(=O)c4ccc(OC)cc4 UPLLOWNVFYHXFL-UHFFFAOYSA-N 4-methoxy-N-[1-(4-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indol-7-yl]-benzamide 360960 Y 1.01 1.01 0.51 2 5.819125 2 5.819125 4.96942886907992 4.96942886907992 Yes 1.17098466510044 0.84969613092008 C21H19FN2O5S2 COc1ccc(cc1)S(=O)(=O)N2CCc3cccc(NS(=O)(=O)c4ccc(F)cc4)c23 SDEFBLQPTUNCQL-UHFFFAOYSA-N 4-fluoro-N-[1-(4-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indol-7-yl]-benzenesulfonamide 361034 Y 1.01 1.01 0.51 2 5.819125 2 5.819125 3.09333333333333 3.09333333333333 Yes 1.88118265086207 2.72579166666667 C21H18BrN3O4S COc1ccc(cc1)S(=O)(=O)N2CCc3cc(Br)cc(NC(=O)c4ccncc4)c23 CZEJKYBCWAMZCL-UHFFFAOYSA-N N-[5-bromo-1-(4-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indol-7-yl]-isonicotinamide 361047 Y 1.01 1.01 0.51 2 5.819125 2 5.819125 3.55220836310992 3.55220836310992 Yes 1.63817107702134 2.26691663689008 C20H17BrN2O5S COc1ccc(cc1)S(=O)(=O)N2CCc3cc(Br)cc(NC(=O)c4occc4)c23 SYLPFGHWHHPKCI-UHFFFAOYSA-N furan-2-carboxylic acid [5-bromo-1-(4-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indol-7-yl]-amide 361441 N, Y 0.385 0.635 0.26 8 5.09988158482143 8 5.14600446428572 5.8830930100967 6.28780851485718 Yes 0.818409856490772 -1.14180405057146 C23H28ClN7O2S Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(NCCCN4CCOCC4)nc(C)n3)s2 CRHCQKSSAJEGRA-UHFFFAOYSA-N N-(2-chloro-6-methylphenyl)-2-(2-methyl-6-(3-morpholinopropylamino)pyrimidin-4-ylamino)-1,3-thiazole-5-carboxamide, N-(2-chloro-6-methylphenyl)-2-(2-methyl-6-(3-morpholinopropylamino)pyrimidin-4-ylamino)thiazole-5-carboxamide 360449 Y N, Y 0.362941176470588 0.980588235294118 0.142352941176471 68 5.62257697610294 68 potent 6.83475 6.818734375 5.93480653078787 5.93480653078787 Yes 6.616 1.14893962248417 0.88392784421213 C20H16N4O C(\C(=N/Nc1oc2ccccc2n1)\c3ccccn3)c4ccccc4 PAYACXPKLIXROI-PTGBLXJZSA-N 2-(2-(2-phenyl-1-(pyridin-2-yl)ethylidene)hydrazinyl)benzo[d]oxazole, E-N-benzoxazol-2-yl-N'-[2-phenyl-1-pyridin-2-yl-ethylidene]-hydrazine, SID535309 360470 N, Y 1.01 0.926666666666667 1.01 12 6.06079166666667 12 6.9538125 6.87915823488261 6.87915823488261 Yes 7.28 1.01085223839435 0.07465426511739 C19H14N4O N(\N=C(/c1ccccc1)\c2ccccn2)c3oc4ccccc4n3 MFACIAMRCHKOFB-RELWKKBWSA-N 2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)benzo[d]oxazole, E-N-benzoxazol-2-yl-N'-[1-phenyl-1-pyridin-2-yl-methylidene]-hydrazine 360479 Y N, Y 0.357826086956522 0.923043478260869 0.183913043478261 69 7.09147608695652 69 potent 7.17625 7.2143125 5.53002052625781 5.53002052625781 Yes 6.44333333333333 1.30457246329282 1.68429197374219 C18H13N5O N(N=C(c1ccccn1)c2ccccn2)c3oc4ccccc4n3 KSUHGVVTBOMMPD-UHFFFAOYSA-N 2-(2-(dipyridin-2-ylmethylene)hydrazinyl)benzo[d]oxazole, N-benzoxazol-2-yl-N'-(di-pyridin-2-yl-methylene)-hydrazine, SID535310 360511 Y N, Y 0.385 0.982222222222222 0.176666666666667 72 6.98034439484127 72 potent 7.169 5.32082291666667 5.39911087860377 5.39911087860377 Yes 0.985499841789257 -0.0782879619370993 C13H11N5O C\C(=N/Nc1oc2ccccc2n1)\c3ncccn3 FTVKANYOVYWVHC-RQZCQDPDSA-N 2-(2-(1-(pyrimidin-2-yl)ethylidene)hydrazinyl)benzo[d]oxazole, E-N-benzoxazol-2-yl-N'-[1-pyrimidin-2-yl-ethylidene]-hydrazine, SID524094 360522 Y N, Y 0.385 0.954444444444444 0.176666666666667 72 5.7310609375 72 mild 6.05925 5.32082291666667 5.26597421613549 5.26597421613549 Yes 1.01041567965964 0.0548487005311804 C13H11N5O C\C(=N/Nc1oc2ccccc2n1)\c3ccncn3 OWAOUOQUKHITTA-RQZCQDPDSA-N 2-(2-(1-(pyrimidin-4-yl)ethylidene)hydrazinyl)benzo[d]oxazole, E-N-benzoxazol-2-yl-N'-[1-pyrimidin-4-yl-ethylidene]-hydrazine, SID527890 360419 N, Y 1.01 0.676666666666667 1.01 12 6.576375 12 7.2360625 5.6740231433016 5.6740231433016 Yes 6.21333333333333 1.27529661357523 1.5620393566984 C18H14N4O C\C(=N/Nc1oc2ccccc2n1)\c3nccc4ccccc34 ILMSGNRXBMOZBQ-CIAFOILYSA-N 2-(2-(1-(isoquinolin-1-yl)ethylidene)hydrazinyl)benzo[d]oxazole, E-N-benzoxazol-2-yl-N'-[1-isoquinolin-1-yl-ethylidene]-hydrazine 360430 Y N, Y 0.407260273972603 0.777123287671233 0.174383561643836 73 6.71822726272016 73 potent 7.26325 7.2360625 5.91203991809138 5.91203991809138 Yes 1.2239535930495 1.32402258190862 C18H14N4O C\C(=N/Nc1oc2ccccc2n1)\c3cc4ccccc4cn3 CQYWNLWTQUEJRG-CIAFOILYSA-N 2-(2-(1-(isoquinolin-3-yl)ethylidene)hydrazinyl)benzo[d]oxazole, E-N-benzoxazol-2-yl-N'-[1-isoquinolin-3-yl-ethylidene]-hydrazine, SID524093 360442 N, Y 0.954444444444444 0.621111111111111 0.954444444444444 36 4.92083988508598 36 5.11633779761905 5.18392040881496 6.6342707792874 Yes 0.771198217231736 -1.51793298166835 C18H17NO4S2 COc1cc(cc(OC)c1OC)C(=O)c2sc(cc2N)c3cccs3 LPKBPYZEDURBHU-UHFFFAOYSA-N (4-amino-[2,2']-bithiophenyl-5-yl)-(3,4,5-trimethoxyphenyl)-methanone 360473 N, Y 1.01 0.26 1.01 4 5.53631696428572 4 5.53631696428571 4.20607113285009 4.20607113285009 Yes 1.31626803004975 1.33024583143562 C19H18N2O4S COc1cc(cc(OC)c1OC)C(=O)c2sc(cc2N)c3ccncc3 DFXZKJYAJLZBKO-UHFFFAOYSA-N (3-amino-5-pyridin-4-yl-thiophen-2-yl)-(3,4,5-trimethoxyphenyl)-methanone 360432 N, Y 1.01 0.480588235294118 1.01 34 5.35201079963235 34 5.47645744047619 6.12423451741334 6.61438300963197 Yes 0.827961947849298 -1.13792556915578 C21H21NO4S COc1cc(cc(OC)c1OC)C(=O)c2sc(cc2N)c3ccc(C)cc3 SUSDWDBUCMLXRY-UHFFFAOYSA-N [3-amino-5-(4-methylphenyl)-thiophen-2-yl]-(3,4,5-trimethoxyphenyl)-methanone 360593 N, Y 1.01 0.787777777777778 0.954444444444444 36 5.83000744047619 36 6.59600892857143 6.04806844017599 7.21724685598766 Yes 0.913923142742328 -0.62123792741623 C18H21NO4 COc1ccc(N)c(\C=C/c2cc(OC)c(OC)c(OC)c2)c1 HDDKVTPZZXJVFM-WAYWQWQTSA-N 2'-amino-3,4,5,5'-tetramethoxy-(Z)-stilbene 360604 N, Y 1.01 0.954444444444444 0.954444444444444 36 5.09095014880953 36 5.45732142857143 7.37103523165114 7.51631791164366 Yes 0.726063145907838 -2.05899648307223 C18H21NO4 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2N)cc1 VFFPXDJLFSNAAB-YVMONPNESA-N 2-amino-3,4,4',5-tetramethoxy-(Z)-stillbene 360614 N, Y 1.01 0.426666666666667 0.954444444444444 36 5.59387842261905 36 6.22717857142858 5.70083193532962 5.74970151433343 Yes 1.0830437990398 0.47747705709515 C18H19NO6 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])cc1 KDMUDNVPBXNDAH-YVMONPNESA-N 2-nitro-3,4,4',5-tetramethoxy-(Z)-stilbene (14) 360623 N, Y 1.01 0.843333333333333 0.954444444444444 36 4.90286607142857 36 5.04640625 5.707539496911 5.29005627138796 Yes 0.953941884757299 -0.24365002138796 C17H19NO3 COc1ccc(\C=C/c2cc(OC)cc(OC)c2N)cc1 WCORNZIRKFTEOF-DAXSKMNVSA-N 2-amino-3,4',5-trimethoxy-(Z)-stillbene 360649 N, Y 1.01 0.371111111111111 0.954444444444444 36 6.12688244047619 36 6.95225892857143 4.91447371128891 4.65886158960583 Yes 1.49226560928152 2.2933973389656 C17H19NO3 COc1ccc(\C=C/c2cc(OC)c(OC)cc2N)cc1 ARQKSJKLZZEUJX-DAXSKMNVSA-N 2-amino-4,4',5-trimethoxy-(Z)-stilbene 360661 Y 1.01 1.01 0.954444444444444 36 5.31940699404762 36 5.38495089285715 4.83425623018276 5.31428869779666 Yes 1.01329664214324 0.0706621950604855 C17H17BrO3 COc1ccc(\C=C/c2cc(Br)c(OC)c(OC)c2)cc1 HORVHXITWDPZBG-PLNGDYQASA-N 3-bromo-4,4',5-trimethoxy-(Z)-stilbene 464013 Y 1.01 1.01 0.26 4 6.06306250000001 4 6.06306250000001 6.99657048075451 6.99657048075451 Yes 0.866576348609322 -0.9335079807545 C44H50N4O9 CC[C@]12CC(=C3Nc4cc5O[C@H]6[C@H](O)[C@]7(CC)CC(=C8Nc9c(OC)c(OC)c(O)cc9[C@@]8%10CCN([C@H]6c5cc4[C@@]3%11CCN(CC=C1)[C@H]2%11)[C@H]7%10)C(=O)OC)C(=O)OC XVLKCTCGGIJHCK-GXLFRJOSSA-N Conophyllidine, conophyllidine CONOPHYLLIDINE 367953 N, Y 1.01 0.676666666666667 1.01 3 6.48103586929563 3 5.69125148809524 5.71102057175356 5.71102057175356 Yes 0.996538432420276 -0.0197690836583195 C58H95NO17 C[C@H]1CC[C@@]2(OC1)O[C@H]3CC4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](C)[C@@H](OCCNC(=O)CCCCCCCCC=C)[C@H](O)[C@@H]8O)[C@H](O)[C@H]7O[C@H]9O[C@H](C)[C@@H](O)[C@H](O)[C@@H]9O ANZISIKFHUKITI-RFIWMJMDSA-N N-(2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2R,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}ethyl)undec-10-enamide 367980 N, Y 0.676666666666667 0.676666666666667 1.01 3 5.9742428649979 3 5.66249375 4.72288432854246 4.72288432854246 Yes 1.19894821810034 0.93960942145754 C62H87NO18 C[C@H]1CC[C@@]2(OC1)O[C@H]3CC4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](C)[C@@H](OCCNC(=O)OCC9c%10ccccc%10c%11ccccc9%11)[C@H](O)[C@@H]8O)[C@H](O)[C@H]7O[C@H]%12O[C@H](C)[C@@H](O)[C@H](O)[C@@H]%12O GXBAAVNYXDUCFB-MPOIMRDWSA-N 9H-fluoren-9-ylmethyl N-(2-{[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2R,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]-5-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl]oxy}ethyl)carbamate 444203 N, Y 0.873945578231293 0.683469387755102 0.261700680272109 147 5.95983168579932 147 5.6247734375 5.06797225984514 4.96901272910986 Yes 1.13197001982879 0.655760708390141 C45H72O16 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O VNONINPVFQTJOC-ZGXDEBHDSA-N 3beta-O-[alpha-L-rhamnopyranosyl-(1->2)][alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranosyl-(25R)-spirost-5-ene, Dioscin, Diosgenyl 2,4-di-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranoside, dioscin DIOSCIN 368619 Y 1.01 1.01 0.0725 16 5.08969821428572 16 5.19953571428572 5.1799660003745 6.52717450183302 No 0.796598239073513 -1.3276387875473 C19H19FO5 COc1ccc(\C=C(/F)\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 PPYTZODAJPTAQT-DHDCSXOGSA-N (Z)-2-fluoro-3-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one 368034 N, Y 0.276666666666667 0.81 0.0766666666666667 15 6.04889791666667 15 6.47313244047619 3.91762818689962 3.91762818689962 No 1.65230903282809 2.55550425357657 C27H41NO6 C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@@H](C\C=C\C=C(\C#N)/[C@H](O)[C@@H](C)C1)[C@@H]2CC[C@H]2C(=O)O AOKPUKQFVXDBSJ-GUNUBHQASA-N (1R,2R)-2-((4E,6Z)-(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadeca-4,6-dien-2-yl)-cyclobutanecarboxylic acid 368047 N, Y 0.295714285714286 0.367142857142857 0.0814285714285714 14 6.09714955357143 14 6.13979910714286 4.36076340973669 4.36076340973669 No 1.40796427832658 1.77903569740617 C27H43NO6 C[C@H]([C@H](C)C(=O)O)[C@@H]1C\C=C\C=C(\C#N)/[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1 ZYDRORLSVFUCAK-JBDBQWLJSA-N (2S,3R)-3-((4E,6Z)-(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadeca-4,6-dien-2-yl)-2-methyl-butyric acid 368831 N, Y 0.873636363636364 0.282727272727273 0.691818181818182 22 5.3144797754329 22 5.32945456932773 4.40046030891552 4.17493673735988 Yes 1.27653540750367 1.15451783196785 C17H16FN5O2 Cc1cc2c(F)c(Oc3ncnc(N)c3\C=N\OCC=C)ccc2[nH]1 FXBNWAKVMJGXJE-GZIVZEMBSA-N (E)-4-amino-6-(4-fluoro-2-methyl-1H-indol-5-yloxy)pyrimidine-5-carbaldehyde O-allyl oxime, 4-amino-6-(4-fluoro-2-methyl-1H-indol-5-yloxy)pyrimidine-5-carbaldehyde O-allyloxime 368198 N, Y 0.543333333333333 0.676666666666667 0.476666666666667 15 6.42221520972583 15 5.80267697657868 5.70460400052254 5.70460400052254 Yes 5.43333333333333 1.0171918990428 0.0980729760561356 C53H86O22 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC[C@]78OC[C@@]9(CC[C@@](C)(C[C@@H]79)C=O)[C@H](O)C[C@@]68C)C4(C)C)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O ZDIHSHLFPFGAGP-LLEYBADXSA-N 3-beta-O-beta-D-glucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13-beta,28-epoxy-16-alpha-hydroxyoleanane, Ardisiacrispin B ARDISIACRISPIN B 366768 N, Y 1.01 0.76 0.96 20 5.08957029017857 20 5.40273736869748 6.17445931227372 7.02666666666667 Yes 7.02666666666667 0.768890517366814 -1.62392929796919 C19H22N4O3 COc1cc(cc(OC)c1OC)c2nncn2c3ccc(cc3)N(C)C DKANEJFKMCHMNG-UHFFFAOYSA-N N,N-dimethyl-4-(3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-yl)benzenamine 366769 N, Y 1.01 0.51 0.96 20 5.36221696428571 20 5.56888786764706 6.45538465332506 7.16666666666667 Yes 7.16666666666667 0.777054121067031 -1.59777879901961 C18H19N3O5 COc1ccc(cc1O)n2cnnc2c3cc(OC)c(OC)c(OC)c3 PQYSMLKHJUEGRR-UHFFFAOYSA-N 2-methoxy-5-(3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-yl)phenol 366786 N, Y 1.01 0.951176470588235 0.951176470588235 17 5.97865196078431 17 6.485 6.76074629204915 7.34977086830335 Yes 0.88234043158641 -0.864770868303349 C20H22N4O3 COc1cc(cc(OC)c1OC)c2nncn2c3ccc4N(C)CCc4c3 JIARKQLVYVMFPZ-UHFFFAOYSA-N 1-methyl-5-(3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-yl)indoline 366787 N, Y 1.01 0.378421052631579 0.957368421052631 19 5.35511245300752 19 5.46413324579832 6.04306953322025 6.90795745486419 Yes 0.79099115498327 -1.44382420906587 C20H20N4O3 COc1cc(cc(OC)c1OC)n2cnnc2c3ccc4c(ccn4C)c3 FOOPCPSLXNMVBQ-UHFFFAOYSA-N 1-methyl-5-(4-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl)-1H-indole 465239 N, Y 0.833529411764706 0.715882352941177 0.421764705882353 17 5.54091314338235 17 5.6247734375 5.21868474743781 5.21868474743781 Yes 5.33888888888889 1.07781437463943 0.40608869006219 C45H73NO15 C[C@@H]1CC[C@@]2(NC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O MBWUSSKCCUMJHO-ZGXDEBHDSA-N (25R)-3beta-{O-alpha-L-rhamnopyranosyl-(1->2)-[O-alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranosyloxy}-22alpha-N-spirosol-5-ene, Solamargine, solamargine SOLAMARGINE 366706 N, Y 1.01 0.598235294117647 1.01 17 6.4595625 17 6.4595625 5.50988307648238 6.00402419284272 Yes 1.07587216382311 0.45553830715728 C50H53NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C=C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7cccc(C=C)c7)C(=C1C5(C)C)C ISLOMXLUOXTVGT-MJZMOBIKSA-N 3'-dephenyl-3'-(m-vinylphenyl)-4-deacetyl-4-acryloylpaclitaxel 366707 N, Y 1.01 0.539411764705882 1.01 17 6.20385714285714 17 6.20385714285714 5.78927885429904 6.72731206737075 Yes 0.922189587866377 -0.523454924513611 C51H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C=C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7OCC=C)C(=C1C5(C)C)C DCKMLXWQODTBDA-OEDNWNMQSA-N 3'-dephenyl-3'-(o-allyloxyphenyl)-4-deacetyl-4-acryloylpaclitaxel 366734 N, Y 1.01 0.91 0.96 20 6.26826339285714 20 6.26826339285714 6.55179655547491 6.72731206737075 Yes 0.931763433906966 -0.45904867451361 C53H59NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)CCC=C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7OCC=C)C(=C1C5(C)C)C HBBGUJPJOGRDIZ-OFSAWIQQSA-N 3'-dephenyl-3'-(m-allyoxylphenyl)-4-deacetyl-4-(pent-4-enoyl)paclitaxel 366735 N, Y 1.01 0.96 0.96 20 6.24698214285714 20 6.24698214285714 6.00850594082375 5.86431206737075 Yes 1.06525404362697 0.382670075486391 C52H57NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)CCC=C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7cccc(C=C)c7)C(=C1C5(C)C)C WAFHOHGYQJIJPV-DXTHPMJHSA-N 3'-dephenyl-3'-(m-vinylphenyl)-4-deacetyl-4-(pent-4-enoyl)paclitaxel 366739 Y 1.01 1.01 0.96 20 7.4057421875 20 7.4057421875 7.18485295761263 6.88987086483023 Yes 1.07487387395068 0.51587132266977 C49H51NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)\C=C/COc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C RMSMEGOUQJRNCN-DBAVQVFFSA-N (1S,4Z,14S,15R,18S,20S,23R,25S,26S,28R,31R,32S)-23-(acetyloxy)-14-benzamido-15,20,26-trihydroxy-21,21,25,33-tetramethyl-3,16,24-trioxo-2,7,17,29-tetraoxahexacyclo[18.10.2.1^{18,22}.0^{1,28}.0^{8,13}.0^{25,31}]tritriaconta-4,8,10,12,22(33)-pentaen-32-yl benzoate 366740 N, Y 1.01 0.16 0.96 20 6.21134375000001 20 6.21134375000001 6.88321096311462 6.57857919816356 Yes 0.944177087924082 -0.36723544816355 C50H53NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)\C=C\CCOc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C MMTHYIGGVORURW-PBMIHKCMSA-N (1S,4E,15S,16R,19S,21S,24R,26S,27S,29R,32R,33S)-24-(acetyloxy)-15-benzamido-16,21,27-trihydroxy-22,22,26,34-tetramethyl-3,17,25-trioxo-2,8,18,30-tetraoxahexacyclo[19.10.2.1^{19,23}.0^{1,29}.0^{9,14}.0^{26,32}]tetratriaconta-4,9,11,13,23(34)-pentaen-33-yl benzoate 366741 Y 1.01 1.01 0.96 20 6.9953125 20 6.9953125 6.49866437499651 5.71745419816356 Yes 1.22350127478885 1.27785830183644 C49H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@]34OC(=O)\C=C/Cc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C URTYAXZWDMPCMW-KEFRENQOSA-N (1S,4Z,13S,14R,17S,19S,22R,24S,27R,30R,31S)-22-(acetyloxy)-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{17,21}.0^{1,27}.0^{7,12}.0^{24,30}]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl benzoate 366742 Y 1.01 1.01 0.76 4 6.9628359375 4 6.9628359375 6.53349126108055 6.53349126108055 Yes 1.06571443341128 0.429344676419451 C51H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CC\C=C\COc5cccc(c5)[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C UVOQOBJNMPOYQT-YCIIJDAKSA-N (1S,6E,15S,16R,19S,21S,24R,26S,27S,29R,32R,33S)-24-(acetyloxy)-15-benzamido-16,21,27-trihydroxy-22,22,26,34-tetramethyl-3,17,25-trioxo-2,9,18,30-tetraoxahexacyclo[19.10.2.1^{10,14}.1^{19,23}.0^{1,29}.0^{26,32}]pentatriaconta-6,10(35),11,13,23(34)-pentaen-33-yl benzoate 366743 N, Y 1.01 0.56 0.96 20 6.55784375 20 6.55784375 6.37777562285985 6.21937086483023 Yes 1.05442236723393 0.33847288516977 C50H53NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CC\C=C\c5cccc(c5)[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C AQSJAUVLZZUXCQ-IZXYQSMESA-N (1S,6E,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{8,12}.1^{17,21}.0^{1,27}.0^{24,30}]tritriaconta-6,8(33),9,11,21(32)-pentaen-31-yl benzoate 366744 Y 1.01 1.01 1.01 17 6.9628359375 17 6.9628359375 6.82475532946282 7.08237086483023 Yes 0.983122187525675 -0.119534927330229 C51H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CC\C=C\COc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C ROPKFJGQAKOVOL-MZSUBVCNSA-N (1S,6E,16S,17R,20S,22S,25R,27S,28S,30R,33R,34S)-25-(acetyloxy)-16-benzamido-17,22,28-trihydroxy-23,23,27,35-tetramethyl-3,18,26-trioxo-2,9,19,31-tetraoxahexacyclo[20.10.2.1^{20,24}.0^{1,30}.0^{10,15}.0^{27,33}]pentatriaconta-6,10,12,14,24(35)-pentaen-34-yl benzoate 366745 N, Y 1.01 0.774705882352941 1.01 17 6.8759296875 17 6.8759296875 6.6202722967734 6.72731206737075 Yes 1.02209167920871 0.14861762012925 C52H57NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCC\C=C\COc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C RXUJSNHZLODFIX-GNKCAZPUSA-N (1S,7E,17S,18R,21S,23S,26R,28S,29S,31R,34R,35S)-26-(acetyloxy)-17-benzamido-18,23,29-trihydroxy-24,24,28,36-tetramethyl-3,19,27-trioxo-2,10,20,32-tetraoxahexacyclo[21.10.2.1^{21,25}.0^{1,31}.0^{11,16}.0^{28,34}]hexatriaconta-7,11(16),12,14,25(36)-pentaen-35-yl benzoate 366746 Y 1.01 1.01 1.01 17 6.9403359375 17 6.9403359375 5.99299816242766 6.72731206737075 Yes 1.0316655252493 0.21302387012925 C53H59NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCC\C=C\COc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C XMRNVUATOXIETG-CIBJLKJBSA-N (1S,8E,18S,19R,22S,24S,27R,29S,30S,32R,35R,36S)-27-(acetyloxy)-18-benzamido-19,24,30-trihydroxy-25,25,29,37-tetramethyl-3,20,28-trioxo-2,11,21,33-tetraoxahexacyclo[22.10.2.1^{22,26}.0^{1,32}.0^{12,17}.0^{29,35}]heptatriaconta-8,12(17),13,15,26(37)-pentaen-36-yl benzoate 366747 N, Y 1.01 0.0688235294117647 1.01 17 6.04865625000001 17 6.04865625000001 6.72186513960067 6.77295419816356 Yes 0.893060261892818 -0.724297948163549 C49H53NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCOc5cccc(c5)[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C JZCWPASDMLKUCA-DDQCEMGUSA-N (1S,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,7,16,28-tetraoxahexacyclo[17.10.2.1^{8,12}.1^{17,21}.0^{1,27}.0^{24,30}]tritriaconta-8,10,12(33),21(32)-tetraen-31-yl benzoate 366748 N, Y 1.01 0.16 0.96 20 6.13043750000001 20 6.13043750000001 5.48233204468037 5.15275 Yes 1.18974091504537 0.97768750000001 C49H53NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCOc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C BJVHMJPNMBHUOT-DDQCEMGUSA-N (1S,14S,15R,18S,20S,23R,25S,26S,28R,31R,32S)-23-(acetyloxy)-14-benzamido-15,20,26-trihydroxy-21,21,25,33-tetramethyl-3,16,24-trioxo-2,7,17,29-tetraoxahexacyclo[18.10.2.1^{18,22}.0^{1,28}.0^{8,13}.0^{25,31}]tritriaconta-8(13),9,11,22(33)-tetraen-32-yl benzoate 366749 Y 1.01 1.01 1.01 17 6.9682734375 17 6.9682734375 7.65919552914436 7.73245419816356 Yes 0.901172287467923 -0.76418076066356 C50H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCCOc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C BNXUDDKVACJYDP-MJZMOBIKSA-N (1S,15S,16R,19S,21S,24R,26S,27S,29R,32R,33S)-24-(acetyloxy)-15-benzamido-16,21,27-trihydroxy-22,22,26,34-tetramethyl-3,17,25-trioxo-2,8,18,30-tetraoxahexacyclo[19.10.2.1^{19,23}.0^{1,29}.0^{9,14}.0^{26,32}]tetratriaconta-9(14),10,12,23(34)-tetraen-33-yl benzoate 366750 Y 1.01 1.01 0.96 20 6.55784375 20 6.55784375 6.84633141373282 6.52312086483023 Yes 1.00532304795347 0.0347228851697698 C49H53NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C OHPUILDTGXWOQY-DDQCEMGUSA-N (1S,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{17,21}.0^{1,27}.0^{7,12}.0^{24,30}]dotriaconta-7(12),8,10,21(32)-tetraen-31-yl benzoate 366752 N, Y 1.01 0.539411764705882 1.01 17 6.8759296875 17 6.8759296875 6.06990406172446 6.73639540070408 Yes 1.02071349416059 0.139534286795921 C51H57NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCCCOc5cccc(c5)[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C GOLPEFAQLVNWBD-OEDNWNMQSA-N (1S,15S,16R,19S,21S,24R,26S,27S,29R,32R,33S)-24-(acetyloxy)-15-benzamido-16,21,27-trihydroxy-22,22,26,34-tetramethyl-3,17,25-trioxo-2,9,18,30-tetraoxahexacyclo[19.10.2.1^{10,14}.1^{19,23}.0^{1,29}.0^{26,32}]pentatriaconta-10,12,14(35),23(34)-tetraen-33-yl benzoate 366753 N, Y 1.01 0.304117647058824 1.01 17 6.4655 17 6.4655 5.63386239505779 5.86431206737075 Yes 1.10251636095123 0.60118793262925 C50H55NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCCc5cccc(c5)[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C ISOOLVHOTHVVQE-MJZMOBIKSA-N (1S,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{8,12}.1^{17,21}.0^{1,27}.0^{24,30}]tritriaconta-8,10,12(33),21(32)-tetraen-31-yl benzoate 366754 N, Y 1.01 0.598235294117647 1.01 17 6.8759296875 17 6.8759296875 6.57476092807266 6.72731206737075 Yes 1.02209167920871 0.14861762012925 C51H57NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCCCOc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C GWMBFDCGVKXITO-OEDNWNMQSA-N (1S,16S,17R,20S,22S,25R,27S,28S,30R,33R,34S)-25-(acetyloxy)-16-benzamido-17,22,28-trihydroxy-23,23,27,35-tetramethyl-3,18,26-trioxo-2,9,19,31-tetraoxahexacyclo[20.10.2.1^{20,24}.0^{1,30}.0^{10,15}.0^{27,33}]pentatriaconta-10(15),11,13,24(35)-tetraen-34-yl benzoate 366755 Y 1.01 1.01 1.01 17 6.8759296875 17 6.8759296875 5.99299816242766 6.72731206737075 Yes 1.02209167920871 0.14861762012925 C52H59NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCCCCOc5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C IRQCMTNXGUKRAJ-DXTHPMJHSA-N (1S,17S,18R,21S,23S,26R,28S,29S,31R,34R,35S)-26-(acetyloxy)-17-benzamido-18,23,29-trihydroxy-24,24,28,36-tetramethyl-3,19,27-trioxo-2,10,20,32-tetraoxahexacyclo[21.10.2.1^{21,25}.0^{1,31}.0^{11,16}.0^{28,34}]hexatriaconta-11(16),12,14,25(36)-tetraen-35-yl benzoate 366756 Y 1.01 1.01 1.01 17 6.49140625 17 6.49140625000001 6.56452308327879 6.21937086483023 Yes 1.04374001664832 0.272035385169779 C49H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)C\C=C\c5ccccc5[C@H](NC(=O)c6ccccc6)[C@@H](O)C(=O)O[C@H]7C[C@@](O)([C@@H](OC(=O)c8ccccc8)[C@@H]24)C(C)(C)C1=C7C KRDKNIRYPRQTEP-HGMTUEFSSA-N (1S,5E,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{17,21}.0^{1,27}.0^{7,12}.0^{24,30}]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl benzoate 366757 N, Y 1.01 0.480588235294118 1.01 17 6.90183593750001 17 6.90183593750001 7.18303546391201 7.08237086483023 Yes 0.974509252512217 -0.180534927330219 C50H53NO15 COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@]45CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C6=C(C)[C@H](C[C@]2(O)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8\C=C\CC(=O)O5 YHRQJZFMAFUUNW-RRIAWAONSA-N (1S,5E,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{17,21}.0^{1,27}.0^{7,12}.0^{24,30}]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl 3-methoxybenzoate 366759 Y 1.01 1.01 1.01 17 7.4057421875 17 7.4057421875 7.55893069620972 7.73245419816356 Yes 0.957747953975446 -0.32671201066356 C50H53NO15 COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@]45CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C6=C(C)[C@H](C[C@]2(O)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8C\C=C\C(=O)O5 SLXHPPCDVICSHR-XSXIVYLZSA-N (1S,4E,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-benzamido-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{17,21}.0^{1,27}.0^{7,12}.0^{24,30}]dotriaconta-4,7,9,11,21(32)-pentaen-31-yl 3-methoxybenzoate 366760 Y 1.01 1.01 1.01 17 7.1111484375 17 7.1111484375 6.49731981528934 6.04841666666667 Yes 1.17570412711316 1.06273177083333 C47H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)C\C=C\c5ccccc5[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]6C[C@@](O)([C@@H](OC(=O)c7ccccc7)[C@@H]24)C(C)(C)C1=C6C UFCNBKHXQMCLSV-FROHRMADSA-N (1S,5E,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-{[(tert-butoxy)carbonyl]amino}-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{17,21}.0^{1,27}.0^{7,12}.0^{24,30}]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl benzoate 366793 Y 1.01 1.01 1.01 17 7.3393046875 17 7.3393046875 6.49731981528934 6.04841666666667 Yes 1.21342577602954 1.29088802083333 C48H57NO16 COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@]45CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C)C6=C(C)[C@H](C[C@]2(O)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7\C=C\CC(=O)O5 BVOMVFMFPXMLCA-JENSNNFBSA-N (1S,5E,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-{[(tert-butoxy)carbonyl]amino}-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{17,21}.0^{1,27}.0^{7,12}.0^{24,30}]dotriaconta-5,7,9,11,21(32)-pentaen-31-yl 3-methoxybenzoate 366794 Y 1.01 1.01 1.01 17 6.21134375000001 17 6.21134375000001 7.08643990160407 6.6985 Yes 0.927273829961933 -0.48715624999999 C47H57NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@]34OC(=O)CCCc5ccccc5[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]6C[C@@](O)([C@@H](OC(=O)c7ccccc7)[C@@H]24)C(C)(C)C1=C6C LJXPYFYGKCMGPR-LZZBIMRPSA-N (1S,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-{[(tert-butoxy)carbonyl]amino}-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{17,21}.0^{1,27}.0^{7,12}.0^{24,30}]dotriaconta-7,9,11,21(32)-tetraen-31-yl benzoate 366795 Y 1.01 1.01 1.01 17 6.232625 17 6.232625 7.07647916666667 6.509 Yes 0.957539560608388 -0.276375000000001 C48H59NO16 COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@]4(C)[C@@H](O)C[C@H]5OC[C@@]35OC(=O)CCCc6ccccc6[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]7C[C@]2(O)C(C)(C)C(=C7C)[C@@H](OC(=O)C)C4=O DPVJKYOCLHLCTQ-FQFHMCRXSA-N (1S,13S,14R,17S,19S,22R,24S,25S,27R,30R,31S)-22-(acetyloxy)-13-{[(tert-butoxy)carbonyl]amino}-14,19,25-trihydroxy-20,20,24,32-tetramethyl-3,15,23-trioxo-2,16,28-trioxahexacyclo[17.10.2.1^{17,21}.0^{1,27}.0^{7,12}.0^{24,30}]dotriaconta-7,9,11,21(32)-tetraen-31-yl 3-methoxybenzoate 368113 N, Y 0.41 0.21 0.21 5 6.71805625 5 6.345578125 4.40512933559977 4.40512933559977 Yes 4.51851393987789 1.44049757488812 1.94044878940023 C30H50O C\C(=C/C[C@@H]1C(=C)CCCC1(C)C)\[C@H]2CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)CCC[C@]34C)O2 WWFTURKYNBLKQQ-UDEUFLGDSA-N (1R,2R,4aS,8aS,3'R,4'E,1''S)-(+)-1-[6'-(2'',2''-dimethyl-6''-methylenecyclohexyl)-4'-methylhex-4'-enyl]-2,3'-epoxy-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol 371356 N, Y 0.135 0.76 0.135 8 6.61283203125 8 5.63053125 5.03739332870355 5.03739332870355 Yes 1.11774699385031 0.593137921296449 C23H20N2O6S CCOC(=O)Nc1ccc(cc1)S(=O)(=O)n2c(cc3ccccc23)C4(O)C=CC(=O)C=C4 IUWBUHSZZQYKSC-UHFFFAOYSA-N ethyl 4-(2-(1-hydroxy-4-oxocyclohexa-2,5-dienyl)-1H-indol-1-ylsulfonyl)phenylcarbamate, ethyl 4-[2-(4-hydroxy-1-oxocyclohexa-2,5-dienyl)-1H-indol-1-ylsulfonyl]-phenylcarbamate 371276 N, Y 0.11 0.61 0.11 10 5.648509375 10 5.641421875 4.99184852213399 4.99184852213399 Yes 1.13012681574487 0.649573352866009 C24H21NO6S COC(=O)CCc1ccc(cc1)S(=O)(=O)n2c(cc3ccccc23)C4(O)C=CC(=O)C=C4 UKRHVFMXQYHPDB-UHFFFAOYSA-N Methyl 3-(4-((2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)-1H-indol-1-yl)sulfonyl)phenyl)propanoate, methyl 3-{4-[2-(4-hydroxy-1-oxocyclohexa-2,5-dienyl)-1H-indol-1-ylsulfonyl]phenyl}propanoate 371283 N, Y 0.152857142857143 0.581428571428571 0.152857142857143 7 5.91375714285714 7 5.70778125 4.89422083738135 4.89422083738135 Yes 1.16622879098646 0.81356041261865 C24H20FNO6S COC(=O)CCc1ccc(cc1)S(=O)(=O)n2c(cc3ccc(F)cc23)C4(O)C=CC(=O)C=C4 XZLZGJDVCCJSBA-UHFFFAOYSA-N methyl 3-{4-[6-fluoro-2-(4-hydroxy-1-oxocyclohexa-2,5-dienyl)-1H-indol-1-ylsulfonyl]phenyl}propanoate 370446 Y 0.867142857142857 1.01 1.01 7 6.0561875 7 6.0561875 2.40051499783199 2.40051499783199 Yes 2.52287009473784 3.65567250216801 C14H15NO8 O[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@@H]1O VREZDOWOLGNDPW-YLRHGQGQSA-N 10b(S)-epipancratistatin 370497 N, Y 0.867142857142857 0.438571428571429 1.01 7 5.13405208333333 7 5.13405208333333 3.58279903747909 3.58279903747909 Yes 1.4329723854525 1.55125304585424 C21H19NO12S CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H]2NC(=O)c3c(O)c4OCOc4cc3[C@@]25OC(=S)O[C@H]5[C@@H]1OC(=O)C UONBPPYYONIKQF-NGOAJHFWSA-N 10b,1-cyclic-thionocarbonate-2,3,4-tri-O-acetylepipancratistatin 371519 N, Y 0.176666666666667 0.343333333333333 0.426666666666667 12 5.64491803470334 12 8.01667892941874 6.3859688558337 6.8806566957911 Yes 1.16510375155362 1.13602223362764 C24H26N2O2Si CC1(C)[C@@H]2CC[C@]3(C=C(C#N)C(=O)C=C3[C@@]2(C)C=C(C#N)C1=O)C#C[Si](C)(C)C VBSYFQNRMXAOPJ-WDJPJFJCSA-N (+/-)-(4bS,8aR,10aR)-4b,8,8-Trimethyl-3,7-dioxo-10a-((trimethylsilyl)ethynyl)-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile, (-)-(4aR,8aS,10aR)-(4a-beta,8a-beta,10a-alpha)-1,2,4a,6,8a,9,10,10a-octahydro-8a-(2-trimethylsilylethynyl)-1,1,4a-trimethyl-2,6-dioxophenanthrene-3,7-dicarbonitrile, (-)-(4bS,8aR,10aR)-4b,8,8-Trimethyl-3,7-dioxo-10a-((trimethylsilyl)ethynyl)-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 371407 N, Y 0.787777777777778 0.565555555555556 0.787777777777778 9 5.56850892857144 9 5.56850892857144 5.95627305049064 5.95627305049064 Yes 3.51851393987789 0.9348981957959 -0.3877641219192 C23H26O6 COc1cc(cc(OC)c1OC)C2=C(C(O)CC2=O)c3cc(C)c(OC)c(C)c3 UFUWAGBVMDLOGZ-UHFFFAOYSA-N 4-hydroxy-3-(4-methoxy-3,5-dimethylphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone 371429 N, Y 0.343333333333333 0.787777777777778 0.676666666666667 9 6.12537152777778 9 4.982125 4.0577419532749 4.0577419532749 Yes 3.51851393987789 1.22780725274535 0.9243830467251 C25H32O6Si COc1ccc(cc1)C2=C(C(=O)CC2O[SiH2]C(C)(C)C)c3cc(OC)c(OC)c(OC)c3 RDLSAYIDLSUAGR-UHFFFAOYSA-N 4-(tert-butylsilyloxy)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone 371485 N, Y 0.343333333333333 0.454444444444444 0.676666666666667 9 6.12537152777778 9 4.982125 4.0577419532749 4.0577419532749 Yes 3.51851393987789 1.22780725274535 0.9243830467251 C24H30O5Si COc1cc(cc(OC)c1OC)C2=C(C(CC2=O)O[SiH2]C(C)(C)C)c3ccccc3 IBRDZWZIICWWFP-UHFFFAOYSA-N 4-(tert-butylsilyloxy)-3-phenyl-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone 371451 N, Y 0.343333333333333 0.343333333333333 0.787777777777778 9 4.72304338245067 9 4.982125 4.32673161885607 4.32673161885607 Yes 1.15147539502744 0.65539338114393 C26H34O7Si COc1ccc(OC)c(c1)C2=C(C(=O)CC2O[SiH2]C(C)(C)C)c3cc(OC)c(OC)c(OC)c3 ZXUKIIFWCGBCHG-UHFFFAOYSA-N 4-(tert-butylsilyloxy)-3-(2,5-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone 371492 N, Y 0.343333333333333 0.454444444444444 0.787777777777778 9 5.19830996387859 9 4.982125 4.67614359581266 4.67614359581266 Yes 1.06543456117587 0.30598140418734 C26H35NO7Si COc1ccc(OC)c(c1)C2=C(\C(=N/O)\CC2O[SiH2]C(C)(C)C)c3cc(OC)c(OC)c(OC)c3 TUYPNQDBAJGYTO-IMRQLAEWSA-N 4-(tert-butylsilyloxy)-3-(2,5-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone oxime 371493 N, Y 0.51 0.135 0.76 8 4.38656047704874 8 5.01252013888889 4.95374309759085 4.95374309759085 Yes 5.02308968893396 1.01186517753144 0.0587770412980397 C21H24O2Si CC(C)(C)[SiH2]OC1CC(=O)C(=C1c2ccccc2)c3ccccc3 TXHCDVNHNSEDKW-UHFFFAOYSA-N 4-(tert-butylsilyloxy)-2,3-diphenylcyclopent-2-enone 371443 N, Y 0.343333333333333 0.565555555555556 0.676666666666667 9 6.12537152777778 9 4.982125 4.0577419532749 4.0577419532749 Yes 3.51851393987789 1.22780725274535 0.9243830467251 C27H34O8Si COC(=O)c1cc(ccc1OC)C2=C(C(=O)CC2O[SiH2]C(C)(C)C)c3cc(OC)c(OC)c(OC)c3 FDUANPHSAFZACC-UHFFFAOYSA-N methyl 5-(5-(tert-butylsilyloxy)-3-oxo-2-(3,4,5-trimethoxyphenyl)cyclopent-1-enyl)-2-methoxybenzoate 371444 N, Y 0.343333333333333 0.565555555555556 0.676666666666667 9 6.12537152777778 9 4.982125 4.0577419532749 4.0577419532749 Yes 3.51851393987789 1.22780725274535 0.9243830467251 C26H34O7Si COc1ccc(cc1OC)C2=C(C(=O)CC2O[SiH2]C(C)(C)C)c3cc(OC)c(OC)c(OC)c3 KPAZEHZIWPYSEI-UHFFFAOYSA-N 4-(tert-butylsilyloxy)-3-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone 371609 N, Y 0.385 0.26 0.635 8 4.79327121313567 8 5.12355833333333 4.32771667451455 4.32771667451455 Yes 4.00941176411841 1.1838941221604 0.79584165881878 C26H35NO7Si COc1ccc(cc1OC)C2=C(\C(=N/O)\CC2O[SiH2]C(C)(C)C)c3cc(OC)c(OC)c(OC)c3 QUCLOADITGRTDY-PKAZHMFMSA-N 4-(tert-butylsilyloxy)-3-(3,4-dimethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone oxime 371627 N, Y 0.454444444444444 0.121111111111111 0.787777777777778 9 3.67698127595953 9 4.982125 4.82746347345821 4.82746347345821 Yes 4.45366947225992 1.03203784500745 0.15466152654179 C27H37NO8Si COCOc1cc(ccc1OC)C2=C(\C(=N/O)\CC2O[SiH2]C(C)(C)C)c3cc(OC)c(OC)c(OC)c3 ZRJHQHVLDOVAAM-VEILYXNESA-N 4-(tert-butylsilyloxy)-3-(4-methoxy-3-(methoxymethoxy)phenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone oxime 371523 N, Y 0.343333333333333 0.343333333333333 0.676666666666667 9 4.87217755647118 9 5.02926944444444 4.57020216842553 4.57020216842553 Yes 4.24661890712064 1.10044791435935 0.459067276018914 C25H32O7Si COc1ccc(cc1O)C2=C(C(=O)CC2O[SiH2]C(C)(C)C)c3cc(OC)c(OC)c(OC)c3 VNBUDGRSRPPDED-UHFFFAOYSA-N 4-(tert-butylsilyloxy)-3-(3-hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone 371550 N, Y 0.787777777777778 0.676666666666667 0.787777777777778 9 4.70999851190476 9 5.03993303571428 4.91995677970432 4.91995677970432 Yes 3.51851393987789 1.02438563210654 0.11997625600996 C24H28O7 COc1ccc(cc1OC(C)C)C2=C(C(=O)C(O)C2)c3cc(OC)c(OC)c(OC)c3 HESWSVWAXHVWQM-UHFFFAOYSA-N 5-hydroxy-3-(3-isopropoxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone 371557 N, Y 0.343333333333333 0.121111111111111 0.676666666666667 9 4.026687384814 9 4.982125 4.6693708648424 4.6693708648424 Yes 1.06697993031833 0.3127541351576 C25H32O6Si COc1ccc(cc1)C2=C(C(=O)C(C2)O[SiH2]C(C)(C)C)c3cc(OC)c(OC)c(OC)c3 JNXBOMLFWSTREV-UHFFFAOYSA-N 5-(tert-butylsilyloxy)-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone 371565 N, Y 0.454444444444444 0.454444444444444 0.676666666666667 9 4.9728984237057 9 5.52529097222222 4.83963492647166 4.83963492647166 Yes 1.14167515859516 0.685656045750563 C25H32O5SSi COc1cc(cc(OC)c1OC)C2=C(CC(O[SiH2]C(C)(C)C)C2=O)c3ccc(SC)cc3 VBZCNETUPRITOT-UHFFFAOYSA-N 5-(tert-butylsilyloxy)-3-(4-(methylthio)phenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-enone 373217 N, Y 1.01 0.977741935483871 0.526129032258065 31 6.12910095046083 31 6.22476785714285 3.73983703781848 4.09754574609924 Yes 1.51914542090681 2.12722211104361 C16H13NO4S COC(=O)c1[nH]c2ccccc2c1S(=O)(=O)c3ccccc3 MVIADHRXMRMHJK-UHFFFAOYSA-N methyl 3-(phenylsulfonyl)-1H-indole-2-carboxylate 373232 N, Y 1.01 0.977741935483871 0.526129032258065 31 6.29096826036866 31 6.35969732142857 6.11808152106873 6.39268406695763 Yes 0.994839922451422 -0.03298674552906 C17H14ClNO3S COC(=O)c1[nH]c2ccc(Cl)cc2c1Sc3ccc(OC)cc3 RTADDFVCAYIBBI-UHFFFAOYSA-N methyl 3-[(4-methoxyphenyl)thio]-5-chloro-1H-indole-2-carboxylate 373121 N, Y 1.01 0.751935483870968 0.526129032258065 31 6.02448286290323 31 6.1166625 5.53365064531264 5.64644275477301 Yes 1.08327716504865 0.470219745226991 C17H15NO3S COC(=O)c1[nH]c2ccc(OC)cc2c1Sc3ccccc3 QPZZLZUIHWXQRT-UHFFFAOYSA-N methyl 3-(phenylthio)-5-methoxy-1H-indole-2-carboxylate 373227 N, Y 1.01 0.676666666666667 1.01 3 6.20678918650794 3 5.02503720238095 4.86368427920032 4.86368427920032 Yes 1.03317504054913 0.161352923180631 C18H16ClN3O CN(C)c1ccc2C(C(=C(N)Oc2c1)C#N)c3cccc(Cl)c3 LYLHRCBYRAGXGM-UHFFFAOYSA-N 2-amino-4-(3-chlorophenyl)-3-cyano-7-(dimethylamino)-4H-chromene, 2-amino-4-(3-chlorophenyl)-7-(dimethylamino)-4H-chromene-3-carbonitrile 373600 N, Y 0.51 0.843333333333333 0.343333333333333 6 5.59534880952381 6 5.59534880952381 5.33593419351317 5.33593419351317 Yes 1.04861653210154 0.259414616010642 C22H26ClN7O2S Cc1nc(NCCN2CCOCC2)cc(Nc3ncc(s3)C(=O)Nc4c(C)cccc4Cl)n1 YJTBFVQGWQWLSH-UHFFFAOYSA-N N-(2-chloro-6-methylphenyl)-2-(2-methyl-6-(2-morpholinoethylamino)pyrimidin-4-ylamino)thiazole-5-carboxamide 373595 Y Y 0.432857142857143 1.01 0.25 175 7.50724185714286 175 potent 7.5365 7.48615193965517 3.98469676686675 3.96300618431471 Yes 1.88900839198405 3.52314575534046 C30H42O7 CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C NISPVUDLMHQFRQ-MKIKIEMVSA-N (8S,9R,10R,13R,14S,16R,17R)-17-((R,E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-7,8,13,15,16,17-hexahydro-4H-cyclopenta[a]phenanthrene-3,11(9H,10H,12H,14H)-dione, Cucurbitacin I, SID409891, SID481071, cucurbitacin I CUCURBITACIN I 374697 N, Y 0.555454545454546 0.706969696969697 0.494848484848485 33 5.63422272727274 33 5.61791875000002 4.95074572737507 6.16270977120814 Yes 0.911598786664698 -0.544791021208121 C21H21NO7 COc1ccc2[C@H](OC(=O)c2c1O)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 ICGJAAVPMLXDHF-AEFFLSMTSA-N (S)-7-hydroxy-6-methoxy-3-((R)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one 1592294 Y 1.01 1.01 0.737272727272727 11 7.59535227272727 11 7.009546875 4.75875731023049 3.64851857039114 Yes 1.92120356242247 3.36102830460886 C42H78N2O14 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@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O WLOHNSSYAXHWNR-GDLCQVGZSA-N DIRITHROMYCIN, DIRITHROMYCINE, Dirithromycin, dirithromycin DIRITHROMYCIN 374015 Y 0.756835443037975 1.01 0.0226582278481013 79 7.37162053571429 79 7.37162053571429 3.68302174511513 3.19111054046879 No 2.31004863110488 4.1805099952455 C42H69NO15 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]2O)N(C)C)OC(=O)C XJSFLOJWULLJQS-NGVXBBESSA-N JOSAMYCINE, Josamycin, Leucomycin A3, josamycin JOSAMYCIN 374993 N, Y 0.61 0.81 0.61 5 6.05322767857143 5 6.05322767857143 4.13926285392484 4.13926285392484 Yes 1.46239267526385 1.91396482464659 C40H47N5O9 C[C@@H]1NC(=O)[C@H](Cc2ccccc2)OC(=O)[C@@H](Cc3ccc(OCC=C(C)C)cc3)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)CNC1=O JNXJCUUDHZAFNN-ZIWQVPDVSA-N Paecilodepsipeptide A, paecilodepsipeptide A PAECILODEPSIPEPTIDE A 375001 Y 1.01 1.01 0.76 4 5.81795833333333 4 5.26923958333333 3.59869022242467 3.59869022242467 Yes 1.46421038146015 1.67054936090866 C40H49N5O10 C[C@H](NC(=O)[C@@H](O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C)C(=O)N[C@H](Cc3ccc(OCC=C(C)C)cc3)C(=O)O BRRIQKRUEWKTLZ-ZIWQVPDVSA-N paecilodepsipeptide B PAECILODEPSIPEPTIDE B 375002 N, Y 1.01 0.51 0.76 4 5.92543601190476 4 5.44799851190476 3.23905025503272 3.23905025503272 Yes 1.68197406120509 2.20894825687204 C41H51N5O10 COC(=O)[C@@H](Cc1ccc(OCC=C(C)C)cc1)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)Cc3ccccc3 BRNVVRZOPMOJBI-ZIOXGVOXSA-N paecilodepsipeptide C PAECILODEPSIPEPTIDE C 555448 N, Y 0.702307692307692 0.471538461538462 0.317692307692308 13 4.94275 13 5.61690625 3.66839174564872 3.66839174564872 Yes 1.53116314708278 1.94851450435128 C23H26O8 COc1cc(cc(OC)c1OC)[C@H]([C@@H]2COC(=O)[C@H]2C)c3cc(OC)c4OCOc4c3 BKBNELRCROXDSH-VHPWJVAPSA-N Peperomin B, peperomin B PEPEROMIN B 375082 Y 1.01 1.01 0.51 2 5.488375 2 5.488375 2.80931790659003 2.80931790659003 Yes 1.95363258359814 2.67905709340997 C32H40O11 COC(=O)C[C@H]1[C@]2(C)CO[C@]3(O)[C@H]([C@H]2OC(=O)\C(=C\C)\C)[C@H]4O[C@@]45[C@H](CC[C@@]6(C)[C@@H](OC(=O)C[C@@]56O)c7cocc7)[C@]13C ULTXGWVTQCMLGB-ZGOOYMAXSA-N 14alpha-hydroxyxyloccensin L GRANAXYLOCARPIN C 373350 Y 0.76 1.01 0.76 4 7.10917343750002 4 6.86159375000002 4.85108955903907 4.85108955903907 Yes 1.41444384122218 2.01050419096095 C21H22O8 COc1cc(cc(O)c1O)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c4cc(OC)c5OCOc5c4 VVGTYCADBJEFMD-VLSDQLEDSA-N (1S,2R,5S,6R)-2-(5-methoxy-3,4-methylenedioxyphenyl)-6-(3,4-dihydroxy-5-methoxyphenyl)-3,7-dioxabicyclo[3.3.0]octane 373780 N, Y 0.343333333333333 0.454444444444444 0.454444444444444 9 6.20803571428572 9 6.20803571428572 4.88124381012479 4.88124381012479 Yes 3.7055777911586 1.27181430712575 1.32679190416093 C33H50N2O2 COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]3CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2 KDBQKJGCOYWPMW-BFDLOSFQSA-N methyl (1R,2R,11R,14R,15R,18S,21S,22R,23R)-2,10,10,14,15-pentamethyl-21-(propan-2-yl)-5,8-diazahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{18,22}]pentacosa-4(9),5,7-triene-18-carboxylate 373783 N, Y 0.343333333333333 0.121111111111111 0.454444444444444 9 6.20803571428572 9 6.20803571428571 4.03976705138272 4.03976705138272 Yes 3.89462208571225 1.53673111229541 2.16826866290299 C36H50N2O2 CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O PZXBKLQKIPVVQC-ZHVKMDNCSA-N (1R,2R,5R,6R,7S,10S,13R,14R,17R)-1,13,14,18,18-pentamethyl-7-(propan-2-yl)-20,27-diazaheptacyclo[15.12.0.0^{2,14}.0^{5,13}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-19(28),20,22,24,26-pentaene-10-carboxylic acid 466021 N, Y 0.21 0.343333333333333 0.276666666666667 15 4.32684375 15 5.249171875 4.55666209596378 4.55666209596378 Yes 1.1519774265574 0.692509779036222 C33H33ClN4O7 Cl.[O-][N+](=O)c1ccc(\C=C\2/CN(C\C(=C/c3ccc(cc3)[N+](=O)[O-])\C2=O)C(=O)c4ccc(OCCN5CCCCC5)cc4)cc1 GCWVNHKDWFKFLQ-RAHOQTEXSA-N 3,5-bis(4-nitrobenzylidene)-1-(4-(2-(piperidin-1-yl)ethoxy)benzoyl)piperidin-4-one hydrochloride, 3,5-bis(4-nitrophenylmethylene)-1-[4-{2-(1-piperidinyl)ethoxy}phenylcarbonyl]-4-piperidone hydrochloride 375421 N, Y 0.0814285714285714 0.224285714285714 0.0814285714285714 28 5.12520280612245 28 5.13245638736264 5.33809745185568 5.57883137641081 Yes 0.919987725218654 -0.446374989048175 C32H28N4O4 CN(C)CCN1C(=O)c2ccc3c4ccc5C(=O)N(CCN(C)C)C(=O)c6ccc(c7ccc(C1=O)c2c37)c4c56 SGTIPCSEJAOIMZ-UHFFFAOYSA-N 2,9-Bis-(2-dimethylamino-ethyl)-anthra[2,1,9-def;6,5,10-d'e'f']diisoquinoline-1,3,8,10-tetraone, 2,9-bis-(2-dimethylamino-ethyl)-anthra[2,1,9-def;6,5,10-d'e'f']diisoquinoline-1,3,8,10-tetraone 376170 Y 1.01 1.01 1.01 2 7.15936875 2 7.1576875 4.93379965995904 4.93379965995904 Yes 1.45074546866774 2.22388784004096 C51H66N4O16 CC(C)[C@H](NC(=O)NC(C(O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OCc3ccccc3)C4[C@@]5(COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6)C(=O)N7CCC[C@H]7C(=O)NCC(=O)O IHQXNSWVBGMHEX-SGPBDQCTSA-N 2-{[(2S)-1-[(2S)-2-{[(3-{[(1S,2S,4S,9S,10S,12R,15S)-4-(acetyloxy)-2-(benzyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)carbamoyl]amino}-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetic acid 376172 Y 0.51 1.01 1.01 2 5.13501853856828 2 5.41668660714286 5.79431848033744 5.79431848033744 Yes 0.934827214887127 -0.37763187319458 C53H69N5O17 CC(C)[C@H](NC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OCc3ccccc3)C4[C@@]5(COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6)C(=O)N7CCC[C@H]7C(=O)NCC(=O)NCC(=O)O ZLFLZCMWASKJGJ-DFYMITGVSA-N 2-(2-{[(2S)-1-[(2S)-2-({[(1S,2R)-3-{[(1S,2S,4S,9S,10S,12R,15S)-4-(acetyloxy)-2-(benzyloxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]carbamoyl}amino)-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetic acid 376188 N, Y 0.51 0.51 1.01 2 6.010351127854 2 7.16735178571428 5.85680314375239 5.85680314375239 Yes 1.22376518551078 1.31054864196189 C60H72N6O20 CC(C)[C@H](NC(=O)N[C@H](C(O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(c3)[N+](=O)[O-])C4[C@@]5(COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6)C(=O)N7CCC[C@H]7C(=O)NCC(=O)NCC(=O)OCc8ccccc8 KDMJJZDQQHNZEO-BWIHGUOESA-N (1S,2S,4S,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(3S)-3-({[(2S)-1-[(2S)-2-[({[2-(benzyloxy)-2-oxoethyl]carbamoyl}methyl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}amino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-nitrobenzoate 376189 Y 0.51 1.01 1.01 2 5.36157542586125 2 5.86980038172878 5.35765617669738 5.35765617669738 Yes 1.09559109210086 0.5121442050314 C53H68N6O18 CC(C)[C@H](NC(=O)N[C@H](C(O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(N)c3)C4[C@@]5(COC5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6)C(=O)N7CCC[C@H]7C(=O)NCC(=O)NCC(=O)O FTEYSAPVIDGYBM-HMFOUPDCSA-N 2-(2-{[(2S)-1-[(2S)-2-({[(1S)-3-{[(1S,2S,4S,9S,10S,12R,15S)-4-(acetyloxy)-2-[(3-aminophenyl)carbonyloxy]-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]carbamoyl}amino)-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)acetic acid 690661 N, Y 0.828181818181818 0.964545454545455 0.100909090909091 22 9.658875 22 9.658875 3.92133871778571 3.797625 Yes 2.54339883479806 5.86125 C39H43N3O11S COc1cc2c(CCN[C@]23CS[C@@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O PKVRCIRHQMSYJX-PYDRXBSSSA-N 7-(2,6-difluorophenyl)-5-methyl-N-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)benzo[e][1,2,4]triazin-3-amine, Ecteinascidin 743, Trabectedin, ecteinascidin 743, trabectedin (ET-743) TRABECTEDIN 375175 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 7.0528125 3 7.0528125 4.98498196694286 4.98498196694286 Yes 1.41481203879365 2.06783053305714 C40H43N3O11 COc1c(C)c(OC)c(OC)c2[C@H]3N([C@@H](Cc12)C(=O)N4[C@@H](CN5C(=O)c6ccccc6C5=O)c7c(OC)c(OC)c(C)c(OC)c7C=C34)C(=O)OC(C)C ZWJUZSJDGKIXBX-VWYPKUQYSA-N propan-2-yl (1R,10R,13S)-10-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-5,7,8,16,18,19-hexamethoxy-6,17-dimethyl-12-oxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-2,4,6,8,15(20),16,18-heptaene-21-carboxylate 375178 Y 0.676666666666667 1.01 0.343333333333333 3 6.011625 3 6.011625 5.10927559739106 5.10927559739106 Yes 1.1766100468469 0.90234940260894 C40H42N6O6 COc1c(C)c(OC)c(OC)c2[C@H]3N(C)[C@@H](Cc12)[C@H](C#N)N4[C@@H](CN5C(C#N)c6ccccc6C5C#N)c7c(OC)c(OC)c(C)c(OC)c7C=C34 CRDGBALMUNHMTO-WNDKNHKQSA-N (6S*,7R*,9R*,15R*)-9-(1,3-dicyano-1,3-dihydro-2-isoindolylmethyl)-1,2,4,10,11,13-hexamethoxy-3,12,16-trimethyl-6,7,9,15-tetrahydro-5H-6,15-iminoisoquino[3,2-b]-3-benzazocin-7-carbonitrile 375180 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 6.204984375 3 6.204984375 5.04248637627567 5.04248637627567 Yes 1.23054063253274 1.16249799872433 C38H42N4O8 COc1c(C)c(OC)c(OC)c2[C@@H]3[C@@H]4[C@@H]5OC6N(C[C@H](N4[C@@H](C#N)[C@H](Cc12)N3C)c7c(OC)c(OC)c(C)c(OC)c57)C(=O)c8ccccc68 PQOHLMOYJLJJMN-HUFMSPAISA-N (6S*,7R*,9R*,14R*,15R*)-14,10-epoxy-3,12,16-trimethyl-1, 2,4,10,11,13-hexamethoxy-9-(30-oxo-10,30-dihydro-20isoindolylmethyl)-6,7,9,14,14a,15-hexahydro-5H-6,15-iminoisoquino [3,2-b]-3-benzazocin-7-carbonitrile 377162 N, Y 0.325789473684211 0.220526315789474 0.273157894736842 19 5.50599078947368 19 5.281 5.07160227617603 5.07160227617603 Yes 1.04128827783039 0.20939772382397 C26H20N2O6 O=C1NC(=O)C(=CN1C\C=C\2/OC(=O)C(=C2OCc3ccccc3)OCc4ccccc4)C#C IMXUBZMWVKOWQE-BKUYFWCQSA-N 1-(5-ethynyluracil-1-yl)-2-(2,3-di-O-benzyl-2-butene-4-olidylidene)ethane 376536 N, Y 0.621111111111111 0.0655555555555555 0.621111111111111 18 5.0966669973545 18 5.16827678571428 5.97130473117897 5.97130473117897 Yes 6.357242501084 0.865518846949527 -0.80302794546469 C35H35Cl2N5O2 COc1ccc2nc3cc(Cl)ccc3c(NCCCN(C)CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)c2c1 UPJOSXKZMBUKMA-UHFFFAOYSA-N 6-chloro-N-(3-((3-(6-chloro-2-methoxyacridin-9-ylamino)propyl)(methyl)amino)propyl)-2-methoxyacridin-9-amine, N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-N'-methyl-propropane-1,3-diamine 376537 N, Y 0.41 0.61 0.61 5 6.3640806547619 5 6.31250446428571 5.47051640887826 5.47051640887826 Yes 1.15391381589514 0.84198805540745 C37H39Cl2N5O2 CCCN(CCCNc1c2ccc(Cl)cc2nc3ccc(OC)cc13)CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46 JRSYPYPFGPTVFP-UHFFFAOYSA-N N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-N'-propyl-propropane-1,3-diamine 376540 N, Y 0.41 0.21 0.61 5 6.51235148809524 5 6.47366220238095 5.93093944141293 5.93093944141293 Yes 1.09150704813785 0.542722760968021 C39H41Cl2N5O2 COc1ccc2nc3cc(Cl)ccc3c(NCCCCN(CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)CC7CC7)c2c1 RNDDDIAUZJAXJC-UHFFFAOYSA-N N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-N'-cyclopropylmethyl-butane-1,4-diamine 376541 N, Y 0.51 0.26 0.51 4 5.0554806547619 4 4.92654017857143 5.11909642976829 5.11909642976829 Yes 0.962384718897437 -0.19255625119686 C40H45Cl2N5O2 CCCCCCN(CCCNc1c2ccc(Cl)cc2nc3ccc(OC)cc13)CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46 UEQPICKVPRUXTO-UHFFFAOYSA-N N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-N'-hexyl-propane-1,3-diamine 376542 N, Y 0.41 0.21 0.61 5 6.51235148809524 5 6.47366220238095 5.46996509359421 5.46996509359421 Yes 1.18349241569423 1.00369710878674 C41H39Cl2N5O2 COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)Cc7ccccc7)c2c1 FGMYOAOMYWKIMI-UHFFFAOYSA-N N-benzyl-N'-(6-chloro-2-methoxy-acridin-9-yl)-N-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-propane-1,3-diamine 376543 N, Y 0.51 0.26 0.51 4 6.56231324404762 4 6.55424107142857 5.54801516603482 5.54801516603482 Yes 1.18136682674444 1.00622590539375 C42H41Cl2N5O2 COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)CCc7ccccc7)c2c1 FBTZNLNWUXVVSS-UHFFFAOYSA-N N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-N'-phenethyl-propane-1,3-diamine 376552 N, Y 0.41 0.21 0.61 5 5.52168023809524 5 5.52095178571428 5.25499264652489 5.25499264652489 Yes 1.05061075382575 0.265959139189394 C39H37Cl2N5O3 COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)Cc7occc7)c2c1 BARXRECUYGLVIR-UHFFFAOYSA-N N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-N'-furan-2-ylmethyl-propane-1,3-diamine 376553 N, Y 0.51 0.26 0.51 4 5.53618556547619 4 5.54959821428571 5.19186011897954 5.19186011897954 Yes 1.06890364669079 0.35773809530617 C40H39Cl2N5O3 COc1ccc2nc3cc(Cl)ccc3c(NCCCCN(CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)Cc7occc7)c2c1 ZCGJIXWJXBYPIB-UHFFFAOYSA-N N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-N'-furan-2-ylmethyl-butane-1,4-diamine 376390 N, Y 0.51 0.26 0.51 4 5.54289188988095 4 5.54959821428571 4.89804918638574 4.89804918638574 Yes 1.1330221488406 0.65154902789997 C41H41Cl2N5O3 CCc1oc(CN(CCCNc2c3ccc(Cl)cc3nc4ccc(OC)cc24)CCCNc5c6ccc(Cl)cc6nc7ccc(OC)cc57)cc1 ARULGTNIBKNSHF-UHFFFAOYSA-N N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-N'-(5-ethylfuran-2-ylmethyl)-propane-1,3-diamine 376391 N, Y 0.438571428571429 0.295714285714286 0.438571428571429 7 5.52965680272109 7 5.52095178571428 4.84605696749239 4.84605696749239 Yes 1.13926679416877 0.674894818221894 C39H37Cl2N5O3 COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)Cc7cocc7)c2c1 YZJPQGSWQKQPOS-UHFFFAOYSA-N N-(6-chloro-2-methoxy-acridin-9-yl)-N'-[3-(6-chloro-2-methoxy-acridin-9-ylamino)-propyl]-N'-furan-3-ylmethyl-propane-1,3-diamine 377952 Y 0.343333333333333 1.01 0.343333333333333 3 5.4669 3 5.4669 4.5483235042252 4.5483235042252 Yes 1.20195935819461 0.9185764957748 C27H43NaO7S [Na+].CC(C)C\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]3[C@@]45CC[C@@H](C[C@]4(O)[C@H](O)C[C@@]23OC5)OS(=O)(=O)[O-] OZULCLLLPIEFBL-FUPZROSBSA-M (22E)-5-alpha-cholest-22-en-8,19-epoxy-3-beta,5,6-beta-triol-3-sulfate EURYSTEROL B 377475 N, Y 0.926666666666667 0.565555555555556 0.954444444444444 36 4.81534060846561 36 5.08880597527473 5.2112190793877 6.03001540408755 Yes 0.843912599597207 -0.941209428812824 C19H19NO5S COc1cc(cc(OC)c1OC)C(=O)c2sc3c(OC)cccc3c2N QYZUZDZVEJRZLP-UHFFFAOYSA-N (3-amino-7-methoxybenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)methanone, 2-(3,4,5-trimethoxybenzoyl)-3-amino-7-methoxybenzo[b]thiophene 377935 Y 0.6975 1.01 0.26 16 5.1416125 16 5.1416125 4.01236470386315 4.01236470386315 Yes 4.5046625458901 1.28144196240426 1.12924779613685 C24H26Br4N4O8 COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=C(Br)[C@@H]4O)OC)C=C1Br BJWQSQOWGBUSFC-UWXQAFAOSA-N (+)-aerothionin, (+)-trans-trans aerothionin, Aerothionin, aerothionin AEROTHIONIN 378156 N, Y 0.581428571428571 0.581428571428571 0.438571428571429 7 5.59261989795918 7 5.996625 5.10028803677602 5.10028803677602 Yes 1.17574242018507 0.896336963223979 C29H38O7 CO[C@@]12C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]6CC[C@@](O)([C@H](CO1)[C@H]7CC(=C(C)C(=O)O7)C)[C@@]26C HUDQCGDJEFJNAU-XXCGSHFZSA-N (20R,22R)-5beta,6beta:12alpha,21-diepoxy-12beta-methoxy-17beta-hydroxy-1-oxowitha-2,24-dien-26,22-olide, 12-O-methyljaborosalactone 38 12-O-METHYLJABOROSALACTONE 38 628547 Y 0.676666666666667 1.01 0.51 6 5.1324005952381 6 6.03296875 4.32087688118609 4.32087688118609 Yes 1.39623713331631 1.71209186881391 C28H38O8 C[C@@H]1[C@H](O[C@@]2(O)C[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@H]5CC[C@]1(O)[C@@]25C)[C@@H]6OC(=O)C(=C6C)C GWBUBPCRQXECKY-LHRUAONOSA-N jaborotetrol JABOROTETROL 378059 N, Y 1.01 0.676666666666667 1.01 3 7.24818303571429 3 7.24818303571429 4.04344019079196 4.04344019079196 Yes 1.79257827337731 3.20474284492233 C24H34O8 C\C=C(\C)/C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)C2=C)[C@@H](OC(=O)C(C)C)[C@@](C)(O)CCC[C@@H](C)C1=O BJQNXQGBVGOSIN-OVMYZCELSA-N 8-alpha-angeloyloxy-4-beta-hydroxy-5-beta-isobutyryloxy-9-oxo-germacran-7-beta,12-alpha-olide 378066 Y 1.01 1.01 1.01 3 5.70753273809524 3 5.89256101190476 5.02282624929971 5.02282624929971 Yes 1.17315645006162 0.86973476260505 C23H34O8 CC(C)C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)C2=C)[C@@H](OC(=O)C(C)C)[C@@](C)(O)CCC[C@@H](C)C1=O IDYIWKGLGJZZOR-JLTTZLCZSA-N incaspitolide A INCASPITOLIDE A 378078 Y 1.01 1.01 1.01 3 5.73875297619048 3 5.92378125 4.56140998447425 4.56140998447425 Yes 1.29867327650066 1.36237126552575 C23H34O9 CC(C)C(=O)O[C@@H]1[C@H](C)CCC(=O)[C@](C)(O)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(=C)[C@@H]2[C@H]1O LEFVAHAOTFBSKA-DQWWWAKVSA-N incaspitolide D INCASPITOLIDE D 378085 Y 1.01 1.01 1.01 3 5.94239642857143 3 6.22924642857143 5.4854838127128 5.4854838127128 Yes 1.13558742332535 0.74376261585863 C23H34O9 CC(C)C(=O)O[C@H]1[C@H](O)[C@H](C)CCC(=O)[C@](C)(O)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(=C)[C@H]12 WTBKTSVQJQEIHA-DQWWWAKVSA-N 4-beta,9-beta-dihydroxy-5-beta,8-alpha-di(isobutyryloxy)-3-oxo-germacran-7-beta,12-alpha-olide 377835 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.4374623015873 3 5.4374623015873 4.9270304105377 4.9270304105377 Yes 1.1035982830465 0.510431891049603 C22H23N5O2 COc1ccc2N=C(N3CCC[C@@H](N)C3)N(Cc4ccccc4C#N)C(=O)c2c1 KEHDIZISMAQBKX-QGZVFWFLSA-N (R)-2-((2-(3-aminopiperidin-1-yl)-6-methoxy-4-oxoquinazolin-3(4H)-yl)methyl)benzonitrile 377842 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.08847569444445 3 5.08847569444445 5.20429392443021 5.20429392443021 Yes 0.977745640106512 -0.115818229985764 C22H23N5O2 COc1cccc2C(=O)N(Cc3ccccc3C#N)C(=Nc12)N4CCCC(N)C4 CWYRIAXMURYWCO-UHFFFAOYSA-N 2-((2-(3-aminopiperidin-1-yl)-8-methoxy-4-oxoquinazolin-3(4H)-yl)methyl)benzonitrile 380775 Y 0.26 1.01 0.51 4 5.65170052083333 4 6.045140625 5.62444924083683 5.62444924083683 Yes 1.07479690297651 0.42069138416317 C21H16BrN3O3 COc1cc(cc(Br)c1OC)C2C(=C(N)Oc3c2ccc4cnccc34)C#N CUYPVSYYTXGPQH-UHFFFAOYSA-N 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-pyrano[2,3-f]isoquinoline 380854 N, Y 0.581428571428571 0.867142857142857 0.724285714285714 7 5.54101397746599 7 5.45384375 5.68919697048604 5.68919697048604 Yes 0.958631557018155 -0.23535322048604 C21H18BrN3O3 COc1cc(cc(Br)c1OC)C2C(=C(N)Oc3c2ccc4[nH]c(C)cc34)C#N MZQFRWCKYCIUPL-UHFFFAOYSA-N 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydro-8-methylpyrano[2,3-e]indole, 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-8-methyl-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile 380607 N, Y 0.921764705882353 0.951176470588235 0.980588235294118 34 5.753484375 34 5.9143076171875 6.02527360708368 6.55998822525796 Yes 0.901572901368269 -0.64568060807046 C17H17NO3S COc1cc(Sc2c[nH]c3ccccc23)cc(OC)c1OC JWAZPNKQJVLVQV-UHFFFAOYSA-N 3-(3,4,5-trimethoxyphenylthio)-1H-indole, 3-[(3,4,5-trimethoxyphenyl)-thio]-1H-indole 380608 N, Y 0.977741935483871 0.977741935483871 1.01 31 6.5816310483871 31 6.7198 7.41132217872019 7.8477665203562 Yes 0.856269103135219 -1.1279665203562 C18H19NO3S COc1cc(Sc2c(C)[nH]c3ccccc23)cc(OC)c1OC WCNQVCLIDIFKRF-UHFFFAOYSA-N 2-methyl-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380609 N, Y 0.9475 0.9475 1.01 16 4.91124051339286 16 5.0910375 4.99376425875957 5.13891654380101 Yes 0.990683047021115 -0.0478790438010099 C15H12ClNOS COc1ccccc1Sc2c[nH]c3ccc(Cl)cc23 NXQIMTZXWCIRNI-UHFFFAOYSA-N 5-chloro-3-[(2-methoxyphenyl)thio]-1H-indole 380611 N, Y 0.921764705882353 0.951176470588235 0.980588235294118 34 5.42601470588235 34 5.586828125 6.38492437313211 7.08637838095886 Yes 0.788389756326284 -1.49955025595886 C17H16ClNO3S COc1cc(Sc2c[nH]c3ccc(Cl)cc23)cc(OC)c1OC ZGZCMPHNNGPUKN-UHFFFAOYSA-N 5-chloro-3-(3,4,5-trimethoxyphenylthio)-1H-indole, 5-chloro-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380612 N, Y 0.977741935483871 0.977741935483871 1.01 31 6.45417738335253 31 6.50915803571429 6.52596469246466 6.8994831563214 Yes 0.943426904340003 -0.39032512060711 C18H18ClNO3S COc1cc(Sc2c(C)[nH]c3ccc(Cl)cc23)cc(OC)c1OC WUCWWFFFUFFUDT-UHFFFAOYSA-N 5-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380614 N, Y 0.977741935483871 0.977741935483871 1.01 31 5.14318629032258 31 5.15419375 6.00277662920458 6.6810044887584 Yes 0.77146988281067 -1.5268107387584 C17H16INO3S COc1cc(Sc2c[nH]c3ccc(I)cc23)cc(OC)c1OC NREDPYSKOHNFAT-UHFFFAOYSA-N 5-iodo-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380615 Y 0.977741935483871 1.01 1.01 31 5.50167943548387 31 5.60385 7.35133536519059 7.71601959759515 Yes 0.726261763480558 -2.11216959759515 C17H16FNO3S COc1cc(Sc2c[nH]c3ccc(F)cc23)cc(OC)c1OC FNGAQOYEEQECOA-UHFFFAOYSA-N 5-fluoro-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380616 N, Y 0.9475 0.0725 1.01 16 5.46991173735119 16 5.5874375 5.71292523368467 5.88423628740498 Yes 0.949560355344623 -0.296798787404979 C17H16N2O5S COc1cc(Sc2c[nH]c3ccc(cc23)[N+](=O)[O-])cc(OC)c1OC UVYRXUBDDSQYFL-UHFFFAOYSA-N 5-bitro-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380618 Y 0.977741935483871 1.01 1.01 31 5.50167943548387 31 5.60385 7.64725206205187 7.84816917260361 Yes 0.714032773345651 -2.24431917260361 C18H19NO3S COc1cc(Sc2c[nH]c3ccc(C)cc23)cc(OC)c1OC SHZFPTVCXIZMSY-UHFFFAOYSA-N 5-methyl-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380619 Y 0.977741935483871 1.01 1.01 31 6.78457661290323 31 6.9440625 6.75789075512673 7.7210382788701 Yes 0.899369003130522 -0.7769757788701 C18H19NO4S COc1ccc2[nH]cc(Sc3cc(OC)c(OC)c(OC)c3)c2c1 DUYNWVXDQUOBTJ-UHFFFAOYSA-N 5-methoxy-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380620 Y 0.977741935483871 1.01 1.01 31 4.9754435483871 31 5.074625 5.98683622197351 7.2478219445538 Yes 0.700158618523073 -2.1731969445538 C19H21NO4S COc1ccc2[nH]c(C)c(Sc3cc(OC)c(OC)c(OC)c3)c2c1 IRBQYULRQYOVLE-UHFFFAOYSA-N 5-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380622 N, Y 0.9475 0.9475 1.01 16 5.94037601772031 16 6.1166625 6.24969969810171 6.82659318938245 Yes 0.896005127347178 -0.70993068938245 C20H23NO4S COc1cc(Sc2c[nH]c3ccc(OC(C)C)cc23)cc(OC)c1OC ICSXXYDARPAJFV-UHFFFAOYSA-N 5-isopropoxy-3-[(3,4,5-trimethoxyphenyl)thio]-1H-indole 380624 N, Y 0.977741935483871 0.68741935483871 1.01 31 5.31160459869432 31 5.35896875 5.20611000118344 5.65115092352106 Yes 0.948296873066166 -0.29218217352106 C19H21NO5S COc1cc(Sc2c[nH]c3ccc(OCCO)cc23)cc(OC)c1OC GDYZRKHXXCXSQI-UHFFFAOYSA-N 2-[3-[(3,4,5-trimethoxyphenyl)thio]-1H-indol-5-yloxy]ethanol 380721 Y 0.652857142857143 1.01 0.224285714285714 14 5.28833125 14 5.28833125 4.5141784580679 4.5141784580679 Yes 4.51851393987789 1.17149361708297 0.774152791932099 C25H28Br4N4O8 COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=C(Br)[C@@H]4O)OC)C=C1Br UXPNMQCEVMBCIR-KXTAGPOFSA-N homoaerothionin HOMOAEROTHIONIN 380724 Y 1.01 1.01 0.343333333333333 9 6.46264375 9 6.46264375 2.65742856785992 2.65742856785992 Yes 5.19576454047333 2.43191626227022 3.80521518214008 C24H26Br4N4O8 COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=O)[C@@H](Br)[C@@H]4O)C=C1Br KCVKPVRAUSPLPZ-CPXJRIKISA-N aplysinone A APLYSINONE A 380726 Y 1.01 1.01 0.343333333333333 9 7.516375 9 7.516375 3.60993580246913 3.60993580246913 Yes 5.6272106454554 2.08213536508293 3.90643919753087 C23H24Br4N4O8 O[C@H]1[C@H](Br)C(=O)C(=C[C@@]12CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=O)[C@@H](Br)[C@@H]4O)Br XZZXVTRWUWMFQH-IXJQUZSASA-N aplysinone B APLYSINONE B 380727 Y 1.01 1.01 0.343333333333333 9 7.04626726190477 9 7.04626726190477 5.68227885829777 5.68227885829777 Yes 4.84738949357286 1.24004249661475 1.363988403607 C24H25Br3N4O8 COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=O)[C@@H]5O[C@H]45)C=C1Br GSUVKSRKZPOPBP-DRRHGHKVSA-N aplysinone C APLYSINONE C 380729 Y 1.01 1.01 0.343333333333333 9 6.8443 9 6.8443 3.50583333333334 3.50583333333334 Yes 5.08615952658647 1.95226051818398 3.33846666666666 C23H24Br4N4O8 COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=O)[C@@H](Br)[C@@H]4O)C=C1Br ONDRQQMSEBCZNC-JFCOBKCCSA-N aplysinone D APLYSINONE D 380731 Y 1.01 1.01 0.343333333333333 9 6.46264375 9 6.46264375 5.36916960619338 5.36916960619338 Yes 4.90643159995509 1.20365796277795 1.09347414380662 C26H32Br4N4O9 COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(OC)(OC)[C@@H](Br)[C@@H]4O)C=C1Br ZZSHPVPSKNWNJL-UFYKXHCUSA-N (5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-aza-spiro[4.5]deca-2,6,8-triene-3-carboxylic acid {5-[((5S,9S,10R)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-aza-spiro[4.5]deca-2,6-diene-3-carbonyl)-amino]pentyl}-amide 380732 Y 1.01 1.01 0.343333333333333 9 6.46264375 9 6.46264375 2.58489384563769 2.58489384563769 Yes 5.23399167069712 2.5001582795775 3.87774990436231 C24H26Br4N4O8 COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=O)[C@H](Br)[C@@H]4O)C=C1Br KCVKPVRAUSPLPZ-MMMKZMAHSA-N (5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-aza-spiro[4.5]deca-2,6,8-triene-3-carboxylic acid {5-[((5S,9R,10R)-7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-aza-spiro[4.5]deca-2,6-diene-3-carbonyl)-amino]-pentyl}-amide 380733 Y 1.01 1.01 0.343333333333333 9 6.38471875 9 6.38471875 5.78279833616379 5.78279833616379 Yes 4.51851393987789 1.10408808657082 0.60192041383621 C27H36Br4N4O10 COC1(OC)[C@@H](Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(OC)(OC)[C@@H](Br)[C@@H]4O)C=C1Br UVBBEALTRKXRMG-FYVXYBBASA-N (5S,9S,10R)-7,9-dibromo-N-(5-{[(5S,9S,10R)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide 380734 Y 1.01 1.01 0.343333333333333 9 7.516375 9 7.516375 3.60993580246913 3.60993580246913 Yes 5.55670756684542 2.08213536508293 3.90643919753087 C23H24Br4N4O8 O[C@H]1[C@@H](Br)C(=O)C(=C[C@@]12CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=O)[C@H](Br)[C@@H]4O)Br XZZXVTRWUWMFQH-KTMSXBDDSA-N (5S,9R,10R)-7,9-dibromo-N-(5-{[(5S,9R,10R)-7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide 380735 Y 1.01 1.01 0.343333333333333 9 6.8443 9 6.8443 3.50583333333334 3.50583333333334 Yes 5.12224000968199 1.95226051818398 3.33846666666666 C23H24Br4N4O8 COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=O)[C@H](Br)[C@@H]4O)C=C1Br ONDRQQMSEBCZNC-ONIYMPRESA-N (5S,9R,10R)-7,9-dibromo-N-(4-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}butyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide 381289 N, Y 0.243333333333333 0.443333333333333 0.0766666666666667 30 4.70199193327292 30 7.74439801587301 4.77030146652323 4.77030146652323 No 1.62346092175122 2.97409654934978 C14H20N2O5Si C[Si](C)(C)C#CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O UMTLYUONQGQZMA-QJPTWQEYSA-N 1-(2-deoxy-beta-D-ribofuranosyl)-5-[2-(trimethylsilyl)ethynyl]uracil, 5-[(trimethylsilyl)ethynyl]-2'-deoxyuridine 380574 N, Y 0.879565217391304 0.401304347826087 0.140434782608696 23 5.94559860248447 23 6.70844475446428 5.59351975149423 6.1299688752075 Yes 1.09436848555568 0.578475879256783 C20H21NO2 CCCCc1ccc2[nH]c(c(C=O)c2c1)c3ccc(OC)cc3 QTKSFCOYXUARHC-UHFFFAOYSA-N 5-butyl-2-(4-methoxyphenyl)-1H-indole-3-carbaldehyde, 5-n-butyl-2-(4-methoxyphenyl)indole-3-carbaldehyde 380582 N, Y 0.76 0.51 0.51 4 5.98977232142857 4 5.98977232142857 4.86763649342106 4.86763649342106 Yes 1.2305299151907 1.12213582800751 C17H15NO2 COc1ccc2c(C=O)c([nH]c2c1)c3ccc(C)cc3 GPCUYMJZSMCQSJ-UHFFFAOYSA-N 6-methoxy-2-(4-methylphenyl)indole-3-carbaldehyde, 6-methoxy-2-p-tolyl-1H-indole-3-carbaldehyde 380589 N, Y 0.919090909090909 0.282727272727273 0.146363636363636 22 5.82430407873377 22 6.36505357142857 4.17331503544949 4.63922108673274 Yes 1.37200910506968 1.72583248469583 C20H18F3NO CCCCc1ccc2[nH]c(c(C=O)c2c1)c3ccc(cc3)C(F)(F)F OGNGXVKOWRXVPZ-UHFFFAOYSA-N 5-butyl-2-(4-(trifluoromethyl)phenyl)-1H-indole-3-carbaldehyde, 5-n-butyl-2-[4-(trifluoromethyl)phenyl]indole-3-carbaldehyde 560078 N, Y 0.995611510791367 0.304064748201439 0.94794964028777 1112 6.65267649953698 1112 6.55061861723854 6.9591941778071 6.95891858325612 Yes 6.99776328106654 0.941327095419684 -0.408299966017575 C45H54N4O8 CCC1=C[C@@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC GBABOYUKABKIAF-IELIFDKJSA-N AVLB, Anhydrovinblastine, SID124893200, SID29217724, VINORELBINE, Vinorelbine, Vinorelbine base, anhydrovinblastine, vinorelbine VINORELBINE BASE 380949 N, Y 1.01 0.61 0.21 5 6.46313541666667 5 6.46313541666667 6.47264529237725 6.47264529237725 Yes 0.998530759020306 -0.00950987571058182 C47H59N5O8 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)(CNC(=O)OC)[C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C1 QVCFXHPMTRVCAC-FIZZSNEQSA-N 3-demethoxycarbonyl-3-(methoxycarbonylamino)-methyl-anhydrovinblastine 380954 Y 1.01 1.01 0.51 2 5.30359375 2 5.30359375 5.77000499688602 5.77000499688602 Yes 0.919166231721162 -0.46641124688602 C49H63N5O9 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)(CNC(=O)OCCOC)[C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C1 REGJQTUUOYAIDO-VKSCPNNYSA-N 3-demethoxycarbonyl-3-(2-methoxylethyloxycarbonylamino)-methyl-anhydrovinblastine 380961 Y 1.01 1.01 0.51 2 5.008625 2 5.008625 5.12366409818587 5.12366409818587 Yes 0.977547494140648 -0.11503909818587 C49H60N6O9 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)(CNC(=O)[C@H]8CNC(=O)O8)[C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)C1 QOIHYOFPDRZJAT-HVDNRGBLSA-N 3-demethoxycarbonyl-3-(20-oxo-3,50-spirooxazolidino)-methyl-anhydrovinblastine 380969 Y 1.01 1.01 0.51 2 5.2740625 2 5.2740625 4.80625095103995 4.80625095103995 Yes 1.09733398312438 0.46781154896005 C54H63N5O10 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)(CNC(=O)OCc8ccc9OCOc9c8)[C@H](OC(=O)C)[C@]%10(CC)C=CCN%11CC[C@]67[C@H]%10%11)C1 NRVDXYVIZYNRPW-VKXJFXOBSA-N 3-demethoxycarbonyl-3-(piperonyloxycarbonylamino)-methyl-anhydrovinblastine 380736 Y 0.81 1.01 0.61 5 7.84440583333333 5 8.10775833333333 5.56365725968917 5.56365725968917 Yes 1.4572713513604 2.54410107364416 C32H44O10 CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H]([C@H](C[C@]56O)OC(=O)C)C7=CC(=O)OC7)[C@@]4(C)C[C@H]3O[C@@]12O CTLHRQFAFGUEQH-HAVIGHGVSA-N elaeodendroside T ELAEODENDROSIDE T 380738 Y 0.61 1.01 0.61 5 6.49037160714286 5 6.75633571428572 5.14910900722493 5.14910900722493 Yes 1.31213685800895 1.60722670706079 C29H40O8 CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)[C@@]4(C)C[C@H]3O[C@@]12O GKRZHFATSIESKX-VXCHEOLLSA-N elaeodendroside B ELAEODENDROSIDE B 380739 Y 1.01 1.01 1.01 1 7.57052083333333 1 7.57052083333333 5.63617024255106 5.63617024255106 Yes 1.34320300976337 1.93435059078227 C31H42O10 CO[C@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H]([C@H](C[C@]56O)OC(=O)C)C7=CC(=O)OC7)[C@@]4(C)C[C@H]3O[C@@]12O NRVDOTUZYZELQD-DLZLJHGGSA-N elaeodendroside F ELAEODENDROSIDE F 380740 Y 1.01 1.01 1.01 1 8.32228422619048 1 8.32228422619048 5.63617024255106 5.63617024255106 Yes 1.47658496249106 2.68611398363942 C31H42O10 CO[C@@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@H]([C@H](C[C@]56O)OC(=O)C)C7=CC(=O)OC7)[C@@]4(C)C[C@H]3O[C@@]12O NRVDOTUZYZELQD-JJSCBUTHSA-N elaeodendroside G ELAEODENDROSIDE G 380939 N, Y 1.01 0.565555555555556 0.232222222222222 9 5.16137638888889 9 5.16137638888889 5.50558807486232 5.50558807486232 Yes 0.937479578694772 -0.344211685973431 C27H28O10 CC(=CC(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C)O[C@@H]([C@@H]1O)[C@@H]2c3cccc(O)c3C(=O)c4c(O)cc(C)cc24)C NVWRUTJMHZBGQX-ZSXTWDPGSA-N (10R)-C-(1-O-acetyl-3-O-senecioyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one, alvaradoin G ALVARADOIN G 556314 N, Y 1.01 0.438571428571429 0.295714285714286 7 5.20075357142857 7 5.20075357142857 4.98643427113526 4.98643427113526 Yes 1.04298047234553 0.214319300293312 C27H28O10 CC(=CC(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)C)O[C@H]([C@@H]1O)[C@H]2c3cccc(O)c3C(=O)c4c(O)cc(C)cc24)C NVWRUTJMHZBGQX-VJXMHWMPSA-N (10S)-C-(1-O-acetyl-3-O-senecioyl)-beta-L-lyxopyranosyl-1,8-dihydroxy-3-methylanthracen-9(10H)-one, alvaradoin H ALVARADOIN H 382088 N, Y 0.558387096774194 0.461612903225807 0.33258064516129 31 5.2941466733871 31 5.06576875 8.16162808695448 8.16162808695448 Yes 8.467 0.620681155282867 -3.09585933695448 C32H52O6 C[C@@H](\C=C/C=C)[C@@H]1OC(=O)\C=C/C=C/[C@@H](C)[C@@H](O)C[C@H](O)\C=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C OFPZNTXZCGKCMU-VXBOPZJTSA-N (-)-Dictyostatin, (3Z,5E,11Z)-(7R,8S,10S,13S,14R,15S,17S,20R,21S,22S)-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-22-((Z)-(S)-1-methyl-penta-2,4-dienyl)-oxacyclodocosa-3,5,11-trien-2-one, dictyostatin DICTYOSTATIN 382446 N, Y 0.426666666666667 0.593333333333333 0.287777777777778 36 7.78162824401356 36 6.63869453285214 6.53519536788908 6.53519536788908 Yes 7.66365842568619 1.01583719523851 0.103499164963063 C48H56N10O12S6 CSC[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)CNC(=O)[C@@H](CSC1=O)NC(=O)c3nc4ccccc4cc3O)C(=O)N(C)[C@@H](CSC)C(=O)SC[C@@H](NC(=O)c5nc6ccccc6cc5O)C(=O)NCC(=O)N2C UPGGKUQISSWRJJ-ZRBWWFCKSA-N thiocoraline A THIOCORALINE A 444039 N, Y 0.364838709677419 0.751935483870968 0.042258064516129 31 5.53644507488479 31 5.52388928571428 5.32779174370474 5.70877995616827 No 0.967612927477751 -0.184890670453986 C28H30O9 C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]45O[C@@]6([C@H]2C4=O)[C@@]3(C)OC(=O)[C@@]6(O)CC[C@H]7[C@H]5CC=C8CC=CC(=O)[C@]78C HVTFEHJSUSPQBK-DNJDGUCCSA-N Physalin B, physalin B PHYSALIN B 481632 N, Y 0.715882352941177 0.598235294117647 0.0688235294117647 17 5.7626875 17 5.7626875 4.29334364138828 4.29334364138828 No 1.34223765469111 1.46934385861172 C28H32O11 C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@@]45O[C@@]6([C@H]2C4=O)[C@@]3(C)OC(=O)[C@]6(O)CC[C@H]7[C@H]5C[C@@H](O)[C@@]8(O)CC=CC(=O)[C@]78C DUGJJSWZRHBJJK-IGRMCQLTSA-N Physalin D, physalin D PHYSALIN D 687297 N, Y 0.621111111111111 0.991481481481481 0.0655555555555555 54 7.02188831018519 54 6.96447115384615 4.75857249923186 4.68651605588733 No 1.48606578336528 2.27795509795882 C28H30O10 C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]45O[C@@]6([C@H]2C4=O)[C@@]3(C)OC(=O)[C@]6(O)CC[C@H]7[C@H]5C[C@H]8O[C@]89CC=CC(=O)[C@]79C VSLWNSSUMFSGFF-DKOLRWHASA-N Physalin F, physalin F PHYSALIN F 384880 N, Y 0.712702702702703 0.631621621621622 0.415405405405405 74 5.20189392450101 74 5.186640625 7.47948269349163 7.11336205347304 Yes 7.9647619047619 0.729140536642257 -1.92672142847304 C23H25NO3 COc1ccc2c3CN4CCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1 NCVWJDISIZHFQS-CQSZACIVSA-N (-)-Antofine, (-)-R-Antofine, (-)-antofine, (-)-antofine A, (R)-2,3,6-trimethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylene, (R)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline, (R)-Antofine, (R)-antofine, 7-demethoxytylophorine, Antofine, R-antofine, [(R)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2b]isoquinoline] (-)-ANTOFINE 382836 N, Y 0.843333333333333 0.843333333333333 0.843333333333333 6 7.12805178571429 6 7.59764375 5.08317338910963 5.08317338910963 Yes 1.49466547143118 2.51447036089037 C30H46O7 CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O YBZZSZQZDODUAA-NOGJFSSHSA-N 3beta-O-(beta-d-sarmentosyl)-14-hydroxy-5beta-14beta-card-20(22)-enolide 382840 Y 0.76 1.01 1.01 4 6.4983125 4 7.9983125 5.67084586512089 5.67084586512089 Yes 1.41042671415113 2.32746663487911 C30H42O7 CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC=C(C7=CC(=O)OC7)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O QXQSONDGTHTLKY-BXNDLAGWSA-N 3beta-O-(beta-D-sarmentosyl)-8,14,epoxy-5beta,14beta-card-16,20(22)-dienolide 382843 Y 1.01 1.01 0.81 5 7.22804375 5 6.959375 4.32757912324963 4.32757912324963 Yes 1.60814506258504 2.63179587675037 C30H42O8 CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46C[C@H]7O[C@@]7(C8=CC(=O)OC8)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O SEHQMXOXGIZASS-KMNGBJDXSA-N 3beta-O-(beta-D-diginosyl)-8,14,16alpha,17-diepoxy-5beta,14beta-card-20(22)-enolide 644485 Y 0.76 1.01 0.76 4 7.1706140625 4 7.5583625 5.69816897145567 5.69816897145567 Yes 1.32645460986902 1.86019352854433 C32H48O9 CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@H](C[C@]45O)OC(=O)C)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O JLPDBLFIVFSOCC-MSNQMZSTSA-N 3beta-O-(beta-D-dignosyl)-16beta-acetoxy-14-hydroxy-5alpha,14beta-card-20-(22)-enolide 382847 N, Y 0.867142857142857 0.724285714285714 0.867142857142857 7 6.98235242346939 7 7.225271875 5.22510734910391 5.22510734910391 Yes 1.38279874311848 2.00016452589609 C30H46O7 CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O YBZZSZQZDODUAA-FNFYTULRSA-N 3beta-O-(beta-D-dignosyl)-14-hydroxy-5beta,14beta-card-20(22)-enolide 382849 N, Y 0.81 0.81 0.81 5 5.5983125 5 6.66497916666667 5.77965646049778 5.77965646049778 Yes 1.15317912270734 0.885322706168886 C30H42O7 CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]45O[C@@]46CC=C(C7=CC(=O)OC7)[C@@]6(C)CC[C@H]35)C2)O[C@H](C)[C@@H]1O QXQSONDGTHTLKY-MKFWVJGXSA-N 3beta-O-(beta-D-dignosyl)-8,14-epoxy-5beta,14beta-card-16,20(22)-dienolide 382851 Y 1.01 1.01 1.01 3 7.7125 3 7.7125 5.57768101211204 5.57768101211204 Yes 1.38274311192271 2.13481898788796 C30H46O8 CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O UZWLNBWIIKVXSW-QFUJVLJYSA-N 3beta-O-(beta-D-diginosyl)-8,14-dihydroxy-5beta,14beta-card-20(22)-dienolide 382852 Y 0.843333333333333 1.01 0.843333333333333 6 7.31748854166667 6 7.560990625 5.75678013578048 5.75678013578048 Yes 1.31340618308587 1.80421048921952 C32H48O9 CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@H](C[C@]45O)OC(=O)C)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O JLPDBLFIVFSOCC-YANMAMTOSA-N 3beta-O-(beta-D-sarmentosyl)-16beta-acetoxy-14-hydroxy-5beta,14beta-card-20-(22)-enolide 382845 N, Y 0.867142857142857 0.724285714285714 0.867142857142857 7 7.34129732142857 7 7.566246875 5.81784689061395 5.81784689061395 Yes 1.30052354715742 1.74839998438605 C32H48O9 CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@H](C[C@]45O)OC(=O)C)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O JLPDBLFIVFSOCC-FZAFETKTSA-N 3beta-O-(beta-D-diginosyl)-16beta-acetoxy-14-hydroxy-5beta,14beta-card-2-(22)-enolide 383066 Y 0.787777777777778 1.01 0.121111111111111 9 7.49921875 9 7.49921875 7.96348702503111 7.96348702503111 Yes 7.78996370936385 0.941700379046038 -0.46426827503111 C45H64O15 CCCC(=O)[C@@H](C)[C@@]1(O)[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5OC[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)c7ccc(OC)cc7)[C@@H]5OC(=O)C RFULJPRIWCXNQC-YODRXFEQSA-N 3beta,16beta,17alpha-trihydroxy-26,27-dinorcholest-5-en-22-one 16-O-{O-[2-O-(4-ethoxybenzoyl)beta-D-xylopyranosyl]-(1-3)-2-O-acetyl-alpha-L-arabinopyranoside} 383067 N, Y 0.787777777777778 0.898888888888889 0.121111111111111 9 5.02788839285714 9 5.02788839285714 7.5296877051066 7.5296877051066 Yes 8.12576780794138 0.667741955545812 -2.50179931224946 C47H68O15 CCCCCC(=O)[C@@H](C)[C@@]1(O)[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)c7ccc(OC)cc7)[C@H]5OC(=O)C SKRFXDHDBZZMLK-MKQTXCTDSA-N (2S,3S,4S,5S)-2-((2R,3R,4R,5S)-3-acetoxy-2-((3S,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-((S)-3-oxooctan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yloxy)-5-hydroxy-tetrahydro-2H-pyran-4-ylox 383068 Y 0.787777777777778 1.01 0.121111111111111 9 7.05074553571429 9 7.05074553571429 6.17485756779808 6.17485756779808 Yes 5.1997218477814 1.14184747717647 0.87588796791621 C43H62O15 COC1=C2C[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)c7ccc(OC)cc7)[C@H]5OC(=O)C)[C@]4(O)C(C)C)[C@@H]3C1 QIOCCOGVMJDDFI-NTBFVJSFSA-N 20a-homo-pregn-5-en-3beta,16beta,17alpha-triol 16-O-O-[2-O-(4-methoxybenzoyl)-beta-d-xylopyranosyl]-(1-3)-2-O-acetyl-alpha-L-arabinopyranoside 383069 Y 0.787777777777778 1.01 0.121111111111111 9 5.5845 9 5.5845 7.25052608462877 7.25052608462877 Yes 5.78287214354556 0.770219972291284 -1.66602608462877 C48H70O16 COC1=C2C[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC(=O)[C@]4(O)[C@H](C)[C@H](CCC(C)C)O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)c7ccc(OC)cc7)[C@H]5OC(=O)C)[C@@H]3C1 KYYNIAKDKPQEOU-LMRDHANMSA-N (2S,3R,4S,5R)-2-{[(2S,3R,4S,5S)-3-(acetyloxy)-2-{[(2R,3S)-2-[(1S,2R,5S,10R,11S,14S,15S)-5,14-dihydroxy-8-methoxy-2,15-dimethyl-13-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-6-methylheptan-3-yl]oxy}-5-hydroxyoxan-4-yl]oxy}-4,5-dihydroxyoxan-3-yl 4-methoxybenzoate 383070 Y 0.787777777777778 1.01 0.121111111111111 9 7.03495089285714 9 7.03495089285714 7.61039548724841 7.61039548724841 Yes 6.25475534509916 0.924387031481418 -0.57544459439127 C48H72O16 CCCCCOC[C@@H](C)[C@@]1(O)[C@H](C[C@H]2[C@@H]3CC(=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OC)O[C@@H]5OC[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC(=O)c7ccc(OC)cc7)[C@H]5OC(=O)C OUFDQVHRAQZDNO-ZAAMFRQTSA-N 26a,26b-dihomo-27-nor-23-oxa-cholest-5-en-3beta,16beta,17alpha-triol 16-O-{O-[2-O-(4-methoxybenzoyl)-beta-D-xylopyranosyl]-(1-3)-2-O-acetyl-alpha-L-arabinopyranoside} 382438 N, Y 1.01 0.676666666666667 0.81 15 5.8294375 15 5.8294375 4.22393499003181 4.22393499003181 Yes 1.38009640625556 1.60550250996819 C37H53N3O13 CCC(C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O HJNZTHHOZWMVPB-WCSXKIRISA-N respirantin RESPIRANTIN 382439 N, Y 1.01 0.676666666666667 0.81 15 5.8294375 15 5.8294375 3.83465923254719 3.83465923254719 Yes 1.52019701008159 1.99477826745281 C36H51N3O13 CCC(C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@@H](OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)C(C)C NBVBHNUFSYRTEN-OQFKUZRZSA-N 1-N-[(2S,5S,8S,13S,16R,17S)-5-(butan-2-yl)-2,10,10,16-tetramethyl-8-(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-13-(propan-2-yl)-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-2-hydroxybenzene-1,3-dicarboxamide 386056 Y 1.01 1.01 1.01 2 8.45801088169643 2 8.45801088169643 6.32382166911098 6.32382166911098 Yes 1.33748409178108 2.13418921258545 C67H81NO13 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OCc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C6=C(C)CCCC6(C)C)[C@@H](NCc7ccccc7)c8ccccc8)C(=C1C5(C)C)C YBWLKFPEHWWNTR-OJDDOXHDSA-N (1S,2R)-1-(benzylamino)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate 386057 N, Y 1.01 0.51 1.01 2 8.25930775669643 2 8.25930775669643 7.02324675012413 7.02324675012413 Yes 1.17599566846351 1.2360610065723 C65H77NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OCc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)Oc6c(C)c(C)c7CCC(C)(C)Oc7c6C)[C@@H](NCc8ccccc8)c9ccccc9)C(=C1C5(C)C)C SUICEBQSDRURSJ-DGIPZKEMSA-N 1-(1S,2R)-1-(benzylamino)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl 2,2,5,6,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-7-yl butanedioate 386058 N, Y 1.01 0.51 1.01 2 7.66319838169643 2 7.66319838169643 7.12964951698137 7.12964951698137 Yes 1.07483521643585 0.53354886471506 C62H69NO17 COc1cc(\C=C\C(=O)C)ccc1OC(=O)CCC(=O)O[C@H]([C@@H](NCc2ccccc2)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OCc6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](O)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C QCWMGAZRPSHUJN-RCWHCUAOSA-N 1-(1S,2R)-1-(benzylamino)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl 2-methoxy-4-[(1E)-3-oxobut-1-en-1-yl]phenyl butanedioate 386059 N, Y 1.01 0.51 1.01 2 8.24623765678146 2 8.24623765678146 7.09706242888156 7.09706242888156 Yes 1.16192266017322 1.1491752278999 C62H69NO16 COc1cccc(\C=C/C(=O)C)c1OC(=O)CCC(=O)O[C@H]([C@@H](NCc2ccccc2)c3ccccc3)C(=O)O[C@H]4CC5[C@@H](OCc6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](O)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C ITIYTWJCLTYQHI-FHGVWNPISA-N 1-(1S,2R)-1-(benzylamino)-3-{[(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl 2-methoxy-6-[(1Z)-3-oxobut-1-en-1-yl]phenyl butanedioate 386061 N, Y 1.01 0.51 1.01 2 8.24623765678146 2 8.24623765678146 5.99782824226883 5.99782824226883 Yes 1.37487059043593 2.24840941451263 C66H67NO18 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OCc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)Oc6ccc7C(=O)C(=C(Oc7c6)c8ccccc8)O)[C@@H](NCc9ccccc9)c%10ccccc%10)C(=C1C5(C)C)C IOPZTTGJCVQCMR-JJOSVTFISA-N 1-(1S,2R)-1-(benzylamino)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl 3-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl butanedioate 386062 N, Y 1.01 0.51 1.01 2 8.45801088169643 2 8.45801088169643 5.56675704063411 5.56675704063411 Yes 1.51937848552718 2.89125384106232 C66H67NO18 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OCc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)Oc6cc(O)c7C(=O)C=C(Oc7c6)c8ccccc8)[C@@H](NCc9ccccc9)c%10ccccc%10)C(=C1C5(C)C)C CHVNPNBWKOPTLA-FWSYWSIFSA-N 1-(1S,2R)-1-(benzylamino)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl butanedioate 386065 Y 1.01 1.01 1.01 2 7.84883140678146 2 7.84883140678147 7.11335597293147 7.11335597293147 Yes 1.10339359321377 0.735475433849995 C61H65NO17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OCc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)Oc6ccc7C(=CC(=O)Oc7c6)C)[C@@H](NCc8ccccc8)c9ccccc9)C(=C1C5(C)C)C PTVLIJNGQVXRQO-MFMVPEBMSA-N 1-(1S,2R)-1-(benzylamino)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl 4-methyl-2-oxo-2H-chromen-7-yl butanedioate 386075 N, Y 1.01 0.51 1.01 2 8.25930775669643 2 8.25930775669643 5.5025739704595 5.5025739704595 Yes 1.50098986420472 2.75673378623693 C66H76N2O18 COc1cc(\C=C\C(=O)C)ccc1OC(=O)CCC(=O)O[C@H]([C@@H](NCc2ccccc2)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OCc6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](OC(=O)CN(C)C)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C CBUVEMJTSVYQQD-KFDYYCJTSA-N 1-(1S,2R)-1-(benzylamino)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-9-{[2-(dimethylamino)acetyl]oxy}-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl 2-methoxy-4-[(1E)-3-oxobut-1-en-1-yl]phenyl butanedioate 386077 Y 1.01 1.01 1.01 2 8.24623765678146 2 8.24623765678146 5.78506892642269 5.78506892642269 Yes 1.42543464246686 2.46116873035877 C66H76N2O18 COc1cccc(\C=C/C(=O)C)c1OC(=O)CCC(=O)O[C@H]([C@@H](NCc2ccccc2)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OCc6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](OC(=O)CN(C)C)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C BSKONUIRXAXNAW-WIHNDSPWSA-N 1-(1S,2R)-1-(benzylamino)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-9-{[2-(dimethylamino)acetyl]oxy}-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl 2-methoxy-6-[(1Z)-3-oxobut-1-en-1-yl]phenyl butanedioate 386078 N, Y 1.01 0.51 1.01 2 4.98301605017007 2 4.98301605017007 6.40451069751374 6.40451069751374 Yes 0.778047892418151 -1.42149464734367 C70H74N2O19 CN(C)CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OCc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)Oc6ccc7C(=O)C(=C(Oc7c6)c8ccccc8)O)[C@@H](NCc9ccccc9)c%10ccccc%10)C(=C([C@@H](OC(=O)C)C(=O)[C@]13C)C5(C)C)C PPCHJRBLTFMGRJ-IQNQWWDWSA-N 1-(1S,2R)-1-(benzylamino)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzyloxy)-9-{[2-(dimethylamino)acetyl]oxy}-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-3-oxo-1-phenylpropan-2-yl 3-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl butanedioate 393895 N, Y 0.771904761904762 0.581428571428571 0.581428571428571 21 5.26247366780045 21 6.34879166666667 7.9056524410201 7.9056524410201 Yes 7.92956173896857 0.803069919153625 -1.55686077435343 C23H25NO3 COc1ccc2c3CN4CCCC4Cc3c5cc(OC)c(OC)cc5c2c1 NCVWJDISIZHFQS-UHFFFAOYSA-N (+/-)-Antofine, (+/-)-antofine, 2,3,6-trimethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylene (+/-)-ANTOFINE 393897 Y 0.676666666666667 1.01 1.01 3 5.26696428571429 3 5.26696428571429 4.29962899511943 4.29962899511943 Yes 7.43666666666667 1.22498110690315 0.96733529059486 C25H29NO3 COc1ccc2c3CN4CCCC4Cc3c5cc(OC)c(OC(C)C)cc5c2c1 RKKLRBKHRKEFBI-UHFFFAOYSA-N 3-isopropoxy-2,6-dimethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylene 393898 N, Y 0.676666666666667 0.343333333333333 1.01 3 5.26696428571429 3 5.26696428571429 4.52473675025203 4.52473675025203 Yes 7.58 1.16403772781277 0.74222753546226 C25H29NO3 COc1cc2c3CC4CCCN4Cc3c5ccc(OC(C)C)cc5c2cc1OC IFGOTDRVPIDXQU-UHFFFAOYSA-N 6-isopropoxy-2,3-dimethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylene 394234 Y Y 0.44859649122807 1.01 0.378421052631579 114 8.11692379385965 114 ultrapotent 8.125625 8.09881587837838 7.49468871219228 7.6258909151192 Yes 7.90216965137071 1.06201570000451 0.472924963259182 C29H31NO7 COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N(C)C DAPAQENNNINUPW-IDAMAFBJSA-N Rocaglamide, SID458129, SID92763845, rocaglamide ROCAGLAMIDE 394235 N, Y 0.81 0.676666666666667 0.843333333333333 30 4.46998412698413 30 5.27942094494048 7.07849980646761 6.85759333240372 Yes 7.56772334797531 0.769864978722781 -1.57817238746324 C28H28O8 COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c4ccccc4)c5ccc(OC)cc5 VFTGDXPPYSWBSO-GWNOIRNCSA-N (1R,2R,3S,3aR,8bS)-Methyl 1,8b-Dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate, Aglafolin, methyl rocaglate AGLAFOLIN 395064 N, Y 0.438571428571429 0.581428571428571 0.295714285714286 7 5.68523660714286 7 5.72980381944445 4.87349965493708 4.87349965493708 Yes 1.17570621219597 0.856304164507366 C41H46N4O8 COc1ccc(C[C@H](NC(=O)Cc2cccc(Oc3ccccc3)c2)C(=O)N[C@@H](C(C)C)C(=O)N[C@]4(Cc5ccccc5)CNC4=O)c(OC)c1OC IJKDREXZHCAPJX-ZDIURBJGSA-N (S)-N-((R)-3-benzyl-2-oxoazetidin-3-yl)-3-methyl-2-((S)-2-(2-(3-phenoxyphenyl)acetamido)-3-(2,3,4-trimethoxyphenyl)propanamido)butanamide 394039 N, Y 0.26 0.51 0.26 4 5.4154203125 4 5.30729791666667 5.0157571619598 5.44992455890932 Yes 0.973829611639396 -0.142626642242653 C23H23ClN4O4S OC1CCN(CC1)C(=O)CN2C(=O)C(Cc3ccccc23)NC(=O)c4cc5cc(Cl)sc5[nH]4 HEXMHSAEGLWGCJ-UHFFFAOYSA-N 2-chloro-N-(1-(2-(4-hydroxypiperidin-1-yl)-2-oxoethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl)-6H-thieno[2,3-b]pyrrole-5-carboxamide 393442 N, Y 0.81 0.71 0.91 10 8.29149630194243 10 8.6973679778851 6.76136680400723 6.76136680400723 Yes 7.32 1.28633281258021 1.93600117387787 C58H67NO22 CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](O)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C GPBQAQZMUWCVPR-MMOPOKTJSA-N 1-(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl (2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl butanedioate 393367 Y 0.343333333333333 1.01 0.343333333333333 6 5.75020535714286 6 5.75020535714286 4.89182671548841 4.89182671548841 Yes 1.17547200495403 0.858378641654451 C44H42N8.2Br [Br-].[Br-].C(C\C\1=C\Nc2ccccc2\N=C\C(=C/Nc3ccccc3\N=C\1)\CCC[n+]4ccc(cc4)c5ccncc5)C[n+]6ccc(cc6)c7ccncc7 CDCOCGQSNJHSIN-PPGMLYHXSA-M 4-(pyridin-4-yl)-1-{3-[(2E,4Z,13E,15Z)-15-{3-[4-(pyridin-4-yl)pyridin-1-ium-1-yl]propyl}-2,6,13,17-tetraazatricyclo[16.4.0.0^{7,12}]docosa-1(18),2,4,7(12),8,10,13,15,19,21-decaen-4-yl]propyl}pyridin-1-ium dibromide 390421 Y 0.51 1.01 0.76 4 5.61189308035714 4 6.60312589285714 5.84008432745263 5.84008432745263 Yes 1.13065591567191 0.763041565404509 C22H20O9 COc1cc(cc(OC)c1OC)[C@H]2[C@H](C(=O)O)C(=Cc3cc4OCOc4cc23)C(=O)O FRLULUWRIUCCJA-RTBURBONSA-N (7'R,8'S)-3',4',5'-trimethoxy-4,5-methylenedioxy-2,7'-cyclolign-7-ene-9,9'-dioic acid 390424 N, Y 0.51 0.26 0.76 4 5.5552671875 4 5.1265625 4.31170683526132 4.31170683526132 Yes 1.18898679707877 0.814855664738681 C22H18O8 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3C(=O)OC(=O)C3=Cc4cc5OCOc5cc24 VXXKGARNPGBKHW-RTBURBONSA-N (7'R,8'S)-3',4',5'-trimethoxy-4,5-methylenedioxy-2,7'-cyclolign-7-ene-9,9'-dioic anhydride 390430 N, Y 0.676666666666667 0.343333333333333 1.01 3 6.72734375 3 6.72734375 3.55396293327922 3.55396293327922 Yes 1.892913312912 3.17338081672078 C22H20O8 COc1cc(cc(OC)c1OC)[C@H]2C3=C(Cc4cc5OCOc5cc24)C(O)OC3=O JZUAMELITULWQG-ITUIMRKVSA-N (7'R)-9-hydroxy-3',4',5'-trimethoxy-4,5-methylenedioxy-2,7'-cyclolign-8(8')-eno-9',9-lactone 390439 N, Y 0.51 0.76 0.76 4 6.40618750000001 4 6.40618750000001 3.86885207119122 3.86885207119122 Yes 1.65583676556223 2.53733542880879 C22H20O7 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3COC(=O)C3=Cc4cc5OCOc5cc24 KVOBAARTZGOHQB-FOIQADDNSA-N (7'R,8'S)-3',4',5'-trimethoxy-4,5-methylenedioxy-2,7'-cyclolign-7-eno-9,9'-lactone 390457 Y 0.676666666666667 1.01 1.01 3 5.5005 3 5.5005 5.27341231058391 5.27341231058391 Yes 1.04306276013357 0.22708768941609 C24H21NO8 COc1cc(cc(OC)c1OC)c2c3C(=O)N(CCO)C(=O)c3cc4cc5OCOc5cc24 IBZDFYTXXFBQFN-UHFFFAOYSA-N N-(2-hydroxyethyl)-3',4',5'-trimethoxy-4,5-methylenedioxy-2,7'-cycloligna-7,7'-dien-9,9'-imide 392966 N, Y 0.774705882352941 0.421764705882353 0.127647058823529 17 8.39923660714287 17 8.39923660714287 5.35795076315403 5.35795076315403 Yes 5.28333333333333 1.56762108843989 3.04128584398884 C41H64O13 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O ASIKDPMUBWNLKF-BHFKKCPVSA-N [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate, diosgenyl alpha-L-rhamnopyranosyl-(1->2)-6-O-acetyl-beta-D-glucopyranoside 391410 N, Y 0.26 0.51 0.135 8 4.08128348214286 8 5.42004910714286 5.65413165856134 5.65413165856134 Yes 5.335 0.958599734573913 -0.234082551418481 C26H23NO7 COc1cc(C)cc2C(=O)C(=CC(=O)c12)c3c(C)cc4C(=O)C=C(NCCO)C(=O)c4c3OC DEMIZMRZDIXXNU-UHFFFAOYSA-N 3'-(2-hydroxyethylamino)diospyrin dimethylether, 7'-(2-hydroxyethylamino)-1',5-dimethoxy-3',7-dimethyl-2,2'-binaphthyl-1,4,5',8'-tetraone 386968 N, Y 0.843333333333333 0.593333333333333 0.176666666666667 12 7.2659546875 12 6.8844875 4.75744458268647 4.75744458268647 Yes 1.44709778124466 2.12704291731353 C30H42O7 C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3\C=C\[C@@H]4CC(=CCO4)C)[C@@H](O)[C@@H](O)CC(=C)C1)O2 JNPMYSILHRFUPH-MVNLOBLJSA-N Fijianolide A, fijianolide A FIJIANOLIDE A 386969 N, Y 0.676666666666667 0.926666666666667 0.0933333333333333 12 7.37921875 12 7.40884375 4.1427363028497 4.1427363028497 Yes 1.78839375919332 3.2661074471503 C30H40O8 C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3\C=C\[C@@H]4CC(=CC(=O)O4)C)[C@@H](O)[C@@H](O)CC(=C)C1)O2 CVVBJPYJIWDRMQ-FVRSRKCVSA-N Fiijianolide D, fijianolide D FIIJIANOLIDE D 386970 Y 0.41 1.01 0.21 5 7.40884375 5 7.40884375 5.26263392587503 5.26263392587503 Yes 1.40782046677665 2.14620982412497 C30H40O8 C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)OC(C[C@@H]3O[C@H]3[C@@H](O)CC(=C)C1)[C@@H](O)\C=C\[C@@H]4CC(=CC(=O)O4)C)O2 NUXJLCUOWNGMFR-ARLMAQTQSA-N fijianolide E FIJIANOLIDE E 386971 Y 0.41 1.01 0.21 5 7.524625 5 7.524625 3.91117782238088 3.91117782238088 Yes 1.92387698583837 3.61344717761912 C30H42O9 C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3\C=C\[C@@H]4C[C@@]5(C)O[C@H]5[C@@H](O)O4)[C@@H](O)[C@@H](O)CC(=C)C1)O2 SSFYAGSZIDLRGS-OWVGOBDCSA-N fijianolide F FIJIANOLIDE F 386972 Y 0.41 1.01 0.21 5 7.778 5 7.778 5.99903605456309 5.99903605456309 Yes 1.29654163256508 1.77896394543691 C30H42O9 C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@@H](C[C@@H]3O[C@H]3[C@@H](O)CC(=C)C1)[C@@H](O)\C=C\[C@@H]4C[C@@]5(C)O[C@H]5[C@@H](O)O4)O2 VAHAZXVEPVXWMH-GFPBPSGDSA-N fijianolide G FIJIANOLIDE G 386974 Y 0.295714285714286 1.01 0.152857142857143 7 7.62168303571429 7 7.62168303571429 4.07373417092415 4.07373417092415 Yes 1.87093283850312 3.54794886479014 C30H42O8 C[C@@H]1C[C@@H]2CC=C[C@@H](C\C=C/C(=O)O[C@H]3C[C@@H](O[C@H]3\C=C\[C@@H]4CC(=CC(O)O4)C)[C@@H](O)[C@@H](O)CC(=C)C1)O2 NVXNNCCVQZQATM-IDEDRGCGSA-N fijianolide I FIJIANOLIDE I 388240 N, Y 0.676666666666667 0.565555555555556 0.898888888888889 9 6.40483283730159 9 6.40483283730158 5.7304659924282 5.7304659924282 Yes 7.67460933613776 1.11768097843429 0.674366844873382 C19H14FN3O4 NCCCN1C(=O)c2cc(ccc2C3=C1c4ccc(F)cc4C3=O)[N+](=O)[O-] JMQWOTQBJKKBJP-UHFFFAOYSA-N 6-(3-aminopropyl)-9-fluoro-3-nitro-5H-indeno[1,2-c]isoquinoline-5,11(6H)-dione, 6-(3-aminopropyl)-9-fluoro-5,6-dihydro-3-nitro-5,11-dioxo-11H-indeno[1,2-c]isoquinoline 388255 Y 0.724285714285714 1.01 1.01 7 5.97569285714286 7 5.97569285714286 4.93356616885601 4.93356616885601 Yes 4 1.21123192689002 1.04212668828685 C23H20ClNO6 COC(=O)c1ccc2C3=C(C(=O)c2c1)c4cc(OC)c(OC)cc4C(=O)N3CCCCl BFAVXUQHJBIJQU-UHFFFAOYSA-N 6-(3-chloropropyl)-5,6-dihydro-2,3-dimethoxy-9-methoxycarbonyl-5,11-dioxo-11H-indeno[1,2-c]isoquinoline 388273 N, Y 0.724285714285714 0.438571428571429 1.01 7 5.42217232142857 7 5.42217232142857 3.17583282971222 3.17583282971222 Yes 5.89573232492698 1.7073229644521 2.24633949171635 C21H21N3O4 COc1cc2C(=O)N(CCCN)C3=C(C(=O)c4cc(N)ccc34)c2cc1OC HEFCSPMRKRNUSY-UHFFFAOYSA-N 9-amino-6-(3-aminopropyl)-5,6-dihydro-2,3-dimethoxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline 388300 N, Y 0.471538461538462 0.625384615384616 0.702307692307692 13 5.12580528846154 13 5.9725625 6.66758446649954 6.66758446649954 Yes 6.95085786117988 0.895761055597932 -0.69502196649954 C22H22N2O5 COc1ccc2C3=C(C(=O)c2c1)c4cc(OC)c(OC)cc4C(=O)N3CCCN YTYUUESCFWEGQN-UHFFFAOYSA-N 6-(3-aminopropyl)-2,3,9-trimethoxy-5H-indeno[1,2-c]isoquinoline-5,11(6H)-dione, 6-(3-aminopropyl)-5,6-dihydro-2,3,9-trimethoxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline 387658 N, Y 1.01 0.926666666666667 0.954444444444444 36 4.75006939484127 36 4.99318542626728 6.26536012470931 7.55835292670197 Yes 0.660618189530086 -2.56516750043469 C18H17NO4 COc1cc(cc(OC)c1OC)C(=O)c2cccc3[nH]ccc23 CLUMHWYRLGICLP-UHFFFAOYSA-N 4-(3',4',5'-trimethoxybenzoyl)indole 387659 N, Y 1.01 0.901891891891892 0.955945945945946 37 5.66817997104247 37 6.13761802995391 6.23482857063375 7.55835292670197 Yes 0.812031151426005 -1.42073489674806 C18H17NO4 COc1cc(cc(OC)c1OC)C(=O)c2ccc3[nH]ccc3c2 MPXGSKMOQWDKQF-UHFFFAOYSA-N (1H-indol-5-yl)(3,4,5-trimethoxyphenyl)methanone, 5-(3',4',5'-trimethoxybenzoyl)indole 387676 N, Y 1.01 0.982222222222222 0.954444444444444 36 4.80408506944444 36 5.15902822580645 6.92580493679636 7.6991141537598 Yes 0.670080755107012 -2.54008592795335 C19H19NO5 COc1cc(cc(OC)c1OC)C(=O)c2ccc3c(ccn3CO)c2 JCUPYSFBQFBJJE-UHFFFAOYSA-N 1-hydroxymethyl-5-(3',4',5'-trimethoxybenzoyl)indole 390790 N, Y 0.670714285714286 0.224285714285714 0.152857142857143 56 4.7255406037415 56 5.04171559343434 5.8883289340313 6.11355450995558 Yes 6.354 0.824678275988902 -1.07183891652124 C18H13NO4 ONC(=O)\C=C\c1cccc(c1)C(=O)c2oc3ccccc3c2 KMVDSQMVUNRCNZ-CMDGGOBGSA-N 3-[3-(benzofuran-2-carbonyl)phenyl]-N-hydroxyacrylamide 388262 N, Y 0.51 0.867142857142857 0.581428571428571 14 5.85689738520408 14 5.53638258928572 6.75677121759158 6.86160105573787 Yes 6.86160105573787 0.806864541425945 -1.32521846645215 C23H21N3O5 [O-][N+](=O)c1ccc2C3=C(N(CCCN4CCOCC4)C(=O)c2c1)c5ccccc5C3=O BIMCHKNZJLGQMZ-UHFFFAOYSA-N 5,6-dihydro-6-(3-morpholinyl-1-propyl)-3-nitro-5,11-dioxo-11H-indeno[1,2-c]isoquinoline, 6-(3-morpholinopropyl)-3-nitro-5H-indeno[1,2-c]isoquinoline-5,11(6H)-dione 388267 Y 0.676666666666667 1.01 1.01 6 6.40288839285714 6 6.40288839285714 6.1818693786916 6.1818693786916 Yes 8 1.03575277972184 0.22101901416554 C24H23N3O6 COc1ccc2C3=C(C(=O)c2c1)c4ccc(cc4C(=O)N3CCCN5CCOCC5)[N+](=O)[O-] YUDDYLCZORNHKC-UHFFFAOYSA-N 5,6-dihydro-9-methoxy-6-(3-morpholinyl-1-propyl)-3-nitro-5,11-dioxo-11H-indeno[1,2-c]isoquinoline 388310 Y 0.76 1.01 1.01 8 6.82374107142857 8 6.82374107142857 6.99859421864306 6.99859421864306 Yes 7.962371250542 0.975015961527143 -0.17485314721449 C23H18N4O5 COc1ccc2C3=C(C(=O)c2c1)c4ccc(cc4C(=O)N3CCCn5ccnc5)[N+](=O)[O-] MDJMFHZWTHWWJV-UHFFFAOYSA-N 5,6-dihydro-6-(3-imidazolyl-1-propyl)-9-methoxy-3-nitro-5,11-dioxo-11H-indeno[1,2-c]isoquinoline 392456 N, Y 0.21 0.61 0.21 5 4.82599125 5 4.94313125 4.32916166769258 4.32916166769258 Yes 1.14182181896539 0.61396958230742 C26H31N7O3S Cn1cncc1CN2CC(Cc3cc(ccc23)C#N)N(CCCCCC(=O)N)S(=O)(=O)c4ccccn4 KEMVYOBKWKFWFR-UHFFFAOYSA-N 6-(N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)pyridine-2-sulfonamido)hexanamide 392459 N, Y 0.21 0.21 0.21 5 4.7853225 5 4.9470375 5.59482779269591 5.59482779269591 Yes 0.88421622314424 -0.64779029269591 C27H33N7O4S Cn1cncc1CN2CC(Cc3cc(ccc23)C#N)N(CCNC(=O)OC(C)(C)C)S(=O)(=O)c4ccccn4 MUXVVAFUNWNRQJ-UHFFFAOYSA-N tert-butyl 2-(N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)pyridine-2-sulfonamido)ethylcarbamate 392570 N, Y 0.176666666666667 0.51 0.176666666666667 6 5.461334375 6 5.30429791666667 4.48581393234996 4.48581393234996 Yes 1.18246052927299 0.818483984316706 C25H28N8O2S Cn1cnc(c1)S(=O)(=O)N(CCn2cccc2)C3CN(Cc4cncn4C)c5ccc(cc5C3)C#N HCPKZSPEVFPIDH-UHFFFAOYSA-N N-(2-(1H-pyrrol-1-yl)ethyl)-N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)-1-methyl-1H-imidazole-4-sulfonamide 392638 N, Y 0.135 0.26 0.135 8 4.55074330357143 8 5.02920928571429 4.52041760722059 4.52041760722059 Yes 1.1125541316539 0.5087916784937 C29H35N7O3S CCC(=O)N1CCC(CN(C2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)S(=O)(=O)c5ccccn5)CC1 UPFFGPDGKQDRRF-UHFFFAOYSA-N N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)-N-((1-propionylpiperidin-4-yl)methyl)pyridine-2-sulfonamide 392646 N, Y 0.121111111111111 0.121111111111111 0.121111111111111 9 5.05028194444444 9 5.161921875 4.96874876485952 4.96874876485952 Yes 1.03887761673656 0.19317311014048 C30H37N7O3S CCCC(=O)N1CCC(CN(C2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)S(=O)(=O)c5ccccn5)CC1 XRDQKSAFYWAWJI-UHFFFAOYSA-N N-((1-butyrylpiperidin-4-yl)methyl)-N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)pyridine-2-sulfonamide 392652 N, Y 0.135 0.26 0.135 8 6.14584944196429 8 6.18166910714286 4.97437577307211 4.97437577307211 Yes 1.24270247949626 1.20729333407075 C29H32F3N7O3S Cn1cncc1CN2CC(Cc3cc(ccc23)C#N)N(CC4CCN(CC4)C(=O)CC(F)(F)F)S(=O)(=O)c5ccccn5 JQYIUHKZEWUOOY-UHFFFAOYSA-N N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)-N-((1-(3,3,3-trifluoropropanoyl)piperidin-4-yl)methyl)pyridine-2-sulfonamide 392654 N, Y 0.176666666666667 0.843333333333333 0.176666666666667 6 5.34909389880953 6 5.51694404761905 4.98386054903081 4.98386054903081 Yes 1.10696196118327 0.53308349858824 C30H35N7O3S CC(=C)C(=O)N1CCC(CN(C2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)S(=O)(=O)c5ccccn5)CC1 UZYPMTAFRMVAIU-UHFFFAOYSA-N N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)-N-((1-methacryloylpiperidin-4-yl)methyl)pyridine-2-sulfonamide 392696 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 6.13947083333333 6 5.38582916666667 4.42799420324075 4.42799420324075 Yes 1.21631350888511 0.957834963425916 C29H36N8O3S CN(C)C(=O)N1CCC(CN(C2CN(Cc3cncn3C)c4ccc(cc4C2)C#N)S(=O)(=O)c5ccccn5)CC1 BJRVIVQYGUKETA-UHFFFAOYSA-N 4-((N-(6-cyano-1-((1-methyl-1H-imidazol-5-yl)methyl)-1,2,3,4-tetrahydroquinolin-3-yl)pyridine-2-sulfonamido)methyl)-N,N-dimethylpiperidine-1-carboxamide 392851 Y 0.21 1.01 0.21 5 5.1742975 5 5.37807916666667 5.48687677955959 5.48687677955959 Yes 0.980171303773719 -0.108797612892923 C27H30N6O4S COC(=O)CN(C1CN(Cc2cn(C)cn2)c3ccc(cc3C1)c4ccccc4)S(=O)(=O)c5cn(C)cn5 WOTPDTDIGSXJJW-UHFFFAOYSA-N methyl 2-(1-methyl-N-(1-((1-methyl-1H-imidazol-4-yl)methyl)-6-phenyl-1,2,3,4-tetrahydroquinolin-3-yl)-1H-imidazole-4-sulfonamido)acetate 389444 N, Y 1.01 0.26 0.76 4 5.55866517857143 4 5.55866517857143 4.98373182229116 4.98373182229116 Yes 1.11536201721544 0.57493335628027 C21H25N3O5 COc1cc(cc(OC)c1OC)C2C3=C(COC3=O)Nc4c2c(C)nn4C(C)C HESMQMNIKPUXCQ-UHFFFAOYSA-N 4-(3,4,5-trimethoxyphenyl)-3-methyl-1-(1-methylethyl)-1,4,7,8-tetrahydro-5H-furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one 389446 N, Y 1.01 0.26 0.76 4 3.50848995535714 4 5.1809765625 4.4585294594861 4.4585294594861 Yes 1.16203708186268 0.722447103013899 C19H21N3O5 COc1cc(cc(OC)c1OC)C2C3=C(COC3=O)Nc4c2c(C)nn4C ZQFYMZBYKWLZOJ-UHFFFAOYSA-N 4-(3,4,5-trimethoxyphenyl)-1,3-dimethyl-1,4,7,8-tetrahydro-5H-furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one 389451 N, Y 1.01 0.295714285714286 0.724285714285714 7 3.92746875 7 5.3935 3.66292906210464 3.66292906210464 Yes 1.47245548809537 1.73057093789536 C17H17N3O4 COc1ccc(cc1OC)C2C3=C(COC3=O)Nc4[nH]nc(C)c24 DMFDKSBUGJTATD-UHFFFAOYSA-N 3-methyl-4-(3,4-dimethoxyphenyl)-1,4,7,8-tetrahydro-5H-furo-[3,4-b]pyrazolo[4,3-e]pyridin-5-one, 4-(3,4-dimethoxy-phenyl)-3-methyl-1,4,7,8-tetrahydro-furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one, DDD01035998 389473 N, Y 1.01 0.26 0.76 8 4.92699776785714 8 5.04801785714286 4.84070061697673 4.84070061697673 Yes 1.04282794094703 0.207317240166125 C17H16BrN3O4 COc1cc(cc(Br)c1OC)C2C3=C(COC3=O)Nc4[nH]nc(C)c24 VBWNERKOGQGANU-UHFFFAOYSA-N 4-(3-bromo-4,5-dimethoxyphenyl)-3-methyl-1,4,7,8-tetrahydro-5H-furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one, rac-4-(3-bromo-4,5-dimethoxyphenyl)-3-methyl-7,8-dihydro-1H-furo[3,4-e]pyrazolo[3,4-b]pyridin-5(4H)-one 389478 N, Y 1.01 0.295714285714286 0.724285714285714 7 4.02585714285714 7 5.8968125 4.32249297875717 4.32249297875717 Yes 1.36421563412128 1.57431952124283 C15H12BrN3O2 Cc1n[nH]c2NC3=C(C(c4ccc(Br)cc4)c12)C(=O)OC3 PJJPTHGRWZJLKY-UHFFFAOYSA-N 4-(4-bromo-phenyl)-3-methyl-1,4,7,8-tetrahydro-furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one, 4-(4-bromophenyl)-3-methyl-1,4,7,8-tetrahydro-5H-furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one 396706 N, Y 1.01 0.867142857142857 1.01 7 6.08112340561225 7 5.44883705357143 4.57515013665273 4.57515013665273 Yes 1.19096355110171 0.8736869169187 C23H24N2O5S CCn1c2ccccc2c3cc(NS(=O)(=O)c4cc(OC)c(OC)c(OC)c4)ccc13 BNALQXASABMWQB-UHFFFAOYSA-N N-(9-ethyl-9H-carbazol-3-yl)-3,4,5-trimethoxybenzenesulfonamide 396777 N, Y 1.01 0.51 0.51 2 7.35528125000001 2 7.35528125000001 7.28413294267217 7.28413294267217 Yes 1.00976757397041 0.0711483073278396 C49H53NO16 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)CCC(=O)O)C3=O)C5(C)C)C BSGXINSYZMUJAP-NYUHLGLFSA-N 4-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-12-yl]oxy}-4-oxobutanoic acid, TX-67 396785 Y 1.01 1.01 1.01 1 7.35528125000001 1 7.35528125000001 5.7597763956254 5.7597763956254 Yes 1.27700812406301 1.59550485437461 C50H54N2O17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)NCC(=O)O HPLGWVHGTLLEDP-SDOXMHBNSA-N 2-[({[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-9-yl]oxy}carbonyl)amino]acetic acid 396787 Y 1.01 1.01 1.01 1 7.35528125 1 7.35528125 6.5146969362693 6.5146969362693 Yes 1.12902892060119 0.8405843137307 C49H54N2O16 CN(CC(=O)O)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C BYZCOFSGOYTSIT-DNCPDDFDSA-N 2-[({[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-12-yl]oxy}carbonyl)(methyl)amino]acetic acid 396789 Y 1.01 1.01 1.01 1 7.4375625 1 7.4375625 6.20937455563244 6.20937455563244 Yes 1.19779575758616 1.22818794436756 C51H58N2O16 CN(C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)C(C)(C)C(=O)O PLWVCYVMUIPXLR-NOBZDCDKSA-N 2-[({[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-12-yl]oxy}carbonyl)(methyl)amino]-2-methylpropanoic acid 396791 Y 1.01 1.01 1.01 1 7.29428125 1 7.29428125 7.36912416288936 7.36912416288936 Yes 0.989843716670393 -0.07484291288936 C49H54N2O16 COC(=O)CNC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C ILLIGKXYRFVGHQ-DNCPDDFDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-12-{[(2-methoxy-2-oxoethyl)carbamoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 396795 Y 1.01 1.01 1.01 1 7.38163839285715 1 7.38163839285715 6.5146969362693 6.5146969362693 Yes 1.13307471783704 0.86694145658785 C50H54N2O16 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)N[C@H]8CCOC8=O)C3=O)C5(C)C)C JLUHDITWGGSLRC-JEEXVABESA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-12-({[(3S)-2-oxooxolan-3-yl]carbamoyl}oxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 396798 Y 1.01 1.01 1.01 1 7.77482142857144 1 7.77482142857144 6.32693011118799 6.32693011118799 Yes 1.22884578965447 1.44789131738345 C50H57N3O15 CN(C)C(=O)CNC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C NOWXPCDOYPGHTD-SDOXMHBNSA-N AC409 396810 Y 1.01 1.01 1.01 1 7.34505217633928 1 7.34505217633928 7.12964951698137 7.12964951698137 Yes 1.03021223677894 0.21540265935791 C56H62N2O15 C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C2C6(C)C)C FPTKUBQYPZDPHY-CGDKJZFLSA-N CNDR-15 400787 Y 0.41 1.01 0.41 5 5.4550625 5 5.4550625 5.52152911178811 5.52152911178811 Yes 0.987962281744344 -0.0664666117881092 C25H24N4O4 COc1ccc(cc1OC)c2nc3c(cc4C(=O)N(CCN(C)C)C(=O)c5cccc3c45)[nH]2 RWQSRAMFGPTUAB-UHFFFAOYSA-N 5-[2-(dimethylamino)ethyl]-9-[3,4-(dimethoxyl)-phenyl]-5,8-dihydrobenz[de]imidazo[4,5-g]isoquinoline-4,6-dione 400577 N, Y 1.01 0.737272727272727 0.191818181818182 11 7.58893303571429 11 7.58893303571429 5.54049771383942 6.29572916666667 Yes 1.20540970470817 1.29320386904762 C38H34O19 CC(=O)Oc1cc(OC(=O)C)c2C[C@@H](OC(=O)c3cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c3)[C@H](Oc2c1)c4cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c4 SVHJCTSSYQPWEV-VSJLXWSYSA-N (2R,3R)-5,7-diacetoxy-2-(3,4,5-triacetoxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-triacetoxybenzoate, 5-(((2R,3R)-5,7-Diacetoxy-2-(3,4,5-triacetoxyphenyl)chroman-3-yloxy)carbonyl)benzene-1,2,3-triyl triacetate, 5-(((2R,3R)-5,7-diacetoxy-2-(3,4,5-triacetoxyphenyl)chroman-3-yloxy)carbonyl)benzene-1,2,3-triyl triacetate 404267 N, Y 0.135 0.26 0.26 8 4.24096875 8 5.31628125 4.51878824558435 4.51878824558435 Yes 1.17648381846504 0.79749300441565 C29H21ClN4O7 [O-][N+](=O)c1ccc(\C=C\2/CN(C\C(=C/c3ccc(cc3)[N+](=O)[O-])\C2=O)C(=O)\C=C\C(=O)Nc4ccc(Cl)cc4)cc1 KMNXEKHZYLRZBA-NCWWZRKTSA-N E,E,E-1-(4-(4-chlorophenyl)amino-4-oxo-2-butenoyl)-3,5-bis(4-nitrophenylidene)-4-piperidone 404272 N, Y 0.135 0.135 0.26 8 4.3173171875 8 6.0113 4.62001316535351 4.62001316535351 Yes 1.30114347835198 1.39128683464649 C31H26N4O7 Cc1ccc(NC(=O)\C=C\C(=O)N2C\C(=C/c3ccc(cc3)[N+](=O)[O-])\C(=O)\C(=C\c4ccc(cc4)[N+](=O)[O-])\C2)cc1C HOHFDMFIBUNRJR-CWFIZUIMSA-N E,E,E-1-(4-(3,4-dimethylphenyl)amino-4-oxo-2-butenoyl)-3,5-bis(4-nitrophenylidene)-4-piperidone 404275 N, Y 0.135 0.51 0.26 8 4.36339453125 8 5.3294375 5.69003747200838 5.69003747200838 Yes 0.936626081325067 -0.36059997200838 C29H21N5O9 [O-][N+](=O)c1ccc(NC(=O)\C=C\C(=O)N2C\C(=C/c3ccc(cc3)[N+](=O)[O-])\C(=O)\C(=C\c4ccc(cc4)[N+](=O)[O-])\C2)cc1 IDXIVAZLWHRLFB-NCWWZRKTSA-N E,E,E-1-(4-(4-nitrophenyl)amino-4-oxo-2-butenoyl)-3,5-bis(4-nitrophenylidene)-4-piperidone 404279 N, Y 0.135 0.26 0.26 8 4.41545703125 8 5.520125 4.51878824558435 4.51878824558435 Yes 1.22159408673202 1.00133675441565 C31H26N4O7 Cc1cccc(C)c1NC(=O)\C=C\C(=O)N2C\C(=C/c3ccc(cc3)[N+](=O)[O-])\C(=O)\C(=C\c4ccc(cc4)[N+](=O)[O-])\C2 WJEAAYXHHKMVAH-WIMABLQSSA-N E,E,E-1-(4-(2,6-dimethylphenyl)amino-4-oxo-2-butenoyl)-3,5-bis(4-nitrophenyl-idene)-4-piperidone 401094 N, Y 0.135 0.26 0.0725 16 5.05865625 16 5.06027678571429 4.62901167840473 4.53542316666195 No 1.11572318607673 0.524853619052338 C23H23ClN4O5S2 CCS(=O)(=O)N1C[C@H](NC(=O)c2ccc(cc2)N3C=CC=CC3=O)[C@@H](C1)NC(=O)c4ccc(Cl)s4 YPEJQZNLCKSDCY-ZWKOTPCHSA-N 5-chloro-N-((3R,4S)-1-(ethylsulfonyl)-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)pyrrolidin-3-yl)thiophene-2-carboxamide 406481 N, Y 0.9475 0.5725 1.01 16 5.41739294480364 16 5.459375 6.07924406967551 6.65310657778024 Yes 0.820575311123526 -1.19373157778024 C20H19N3O5 COc1cc(cc(OC)c1OC)C2c3cc4OCOc4cc3Cn5nncc25 XPUQIRIZHDSVJJ-UHFFFAOYSA-N (+/-)-4-(3,4,5-trimethoxyphenyl)-4,10-dihydro[1,3]dioxolo[4,5-g][1,2,3]triazolo[1,5-b]isoquinoline, 4-(3,4,5-trimethoxyphenyl)-4,10-dihydro[1,3]dioxolo[4,5-g][1,2,3]triazolo[1,5-b]isoquinoline 404343 Y 1.01 1.01 0.295714285714286 7 5.5103125 7 5.5103125 6.58225090837022 6.58225090837022 Yes 6.15142857142857 0.837147136550643 -1.07193840837022 C46H44N4O10 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCOc4ccc(OCCCOc5cc6N=C[C@@H]7CCCN7C(=O)c6cc5OC)c8C(=O)c9ccccc9C(=O)c48 DDPHFDHYTBBTDF-NSOVKSMOSA-N 1,4-bis-{3-[7-Methoxy-8-oxy-(11aS)-1,2,3,11a tetrahydro-5H-pyrrolo [2,1-c][1,4]benzodiazepin-5-one]propyloxy}anthracene-9,10-dione 400403 N, Y 1.01 0.51 1.01 2 4.95976339285714 2 4.95976339285714 5.12795817170256 5.12795817170256 Yes 0.967200438612475 -0.16819477884542 C20H21N3O6 COc1cc(cc(OC)c1OC)C2=NN(C(C2)c3ccc(cc3)[N+](=O)[O-])C(=O)C FZZUTHKYZTUQHD-UHFFFAOYSA-N 1-(5-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrazol-1-yl)ethanone 403499 N, Y 0.51 0.676666666666667 0.376666666666667 30 3.60285752976191 30 5.039375 6.0541214422217 6.0541214422217 Yes 7.66168611128305 0.832387498019974 -1.0147464422217 C21H18N2O O=C1C=C(Nc2ccc3c(ccn3CC4CC4)c12)c5ccccc5 PVUYLVHBXLYPDV-UHFFFAOYSA-N 3-(cyclopropylmethyl)-7-phenyl-3H-pyrrolo[3,2-f]quinolin-9(6H)-one 404072 N, Y 1.01 0.581428571428571 0.0814285714285714 14 4.5769375 14 5.2230625 4.29005293250423 4.088625 No 1.27746186064997 1.1344375 C25H33N5O13P2 CCc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)CP(=O)(O)OCCc4c(O)c5C(=O)OCc5c(C)c4OC)[C@@H](O)[C@H]3O)c2n1 JGKVLOVOUVLRSP-DFOYNDKMSA-N P1-[7-hydroxy-6-(hydroxyethyl)-5-methoxy-4-methylphthtalan-1-one-2-yl]-P2-(2-ethyladenosin-5'-yl)methylenebis(phosphonate), {Hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-ethoxy]-phosphorylmethyl}-phosphonic acid mono-[(2R,3S,4R,5R)-5-(6-amino-2-ethyl-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl] ester, {[(2R,3S,4R,5R)-5-(6-amino-2-ethyl-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphinic acid 401683 N, Y 1.01 0.51 1.01 2 4.31081770833333 2 5.43701041666667 5.48927437000247 5.48927437000247 Yes 0.990478895786042 -0.0522639533358005 C21H16O4S COc1cccc(c1)S(=O)(=O)Oc2c3ccccc3cc4ccccc24 YJAFFQFGYQYJJQ-UHFFFAOYSA-N 3-nethoxybenzenesulfonic acid anthracen-9-yl ester 401787 N, Y 0.0438983050847458 0.908305084745763 0.0269491525423729 59 5.93641526937046 59 5.48972580357143 5.22779521755155 5.31839224889036 No 1.03221529113743 0.171333554681068 C22H22N4O5 COc1cnc(OC)c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4)c12 DBPMWRYLTBNCCE-UHFFFAOYSA-N 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione, 2-(4-Benzoyl-1-piperazinyl)-1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoethanone 401793 N, Y 0.0982352941176471 0.127647058823529 0.0394117647058824 34 5.22674947478992 34 5.01001948051948 4.19110365725915 3.97591184874809 No 1.26009319902226 1.03410763177139 C22H18FN7O3 Fc1cnc(c2[nH]cc(C(=O)C(=O)N3CCN(CC3)C(=O)c4ccccc4)c12)n5ccnn5 YILIMUKOYIOIAY-UHFFFAOYSA-N 1-(4-Benzoylpiperazin-1-yl)-2-(4-fluoro-7-(1H-1,2,3-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione, 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-(1H-1,2,3-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione 411737 N, Y 0.0933333333333333 0.398888888888889 0.26 36 5.36278859126984 36 5.40942360819328 4.00270348940611 3.9690791077784 Yes 1.36289135623227 1.44034450041488 C21H20N2O6S COc1ccc(cc1S(=O)(=O)N2CCOCC2)C(=O)Oc3cccc4cccnc34 ZWVXCARJWQKEEI-UHFFFAOYSA-N SID24787160, quinolin-8-yl 4-methoxy-3-(morpholinosulfonyl)benzoate 408928 N, Y 1.01 0.676666666666667 0.843333333333333 6 6.27334375 6 6.27334375 5.73392239123483 5.73392239123483 Yes 1.09407545515261 0.539421358765171 C57H46O16 O=C(OC[C@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H]5O[C@]5(COC(=O)c6ccccc6)[C@@H]23)[C@H](OC(=O)c7ccccc7)[C@@H](OC(=O)c8ccccc8)[C@@H]1OC(=O)c9ccccc9)c%10ccccc%10 PWGSDWNNXFMTEE-IFBAREPXSA-N (1S,2S,4S,5S,6R,10S)-2-[(benzoyloxy)methyl]-10-{[(2R,3R,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(benzoyloxy)methyl]oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl benzoate 409950 Y 1.01 1.01 0.343333333333333 6 6.73707142857145 6 6.73707142857145 5.06790783396363 5.06790783396363 Yes 1.32935950086179 1.66916359460782 C21H19NO7 COc1cc(cc(OC)c1OC)[C@H]2C3=C(COC3=O)Nc4cc5OCOc5cc24 SNGJBEACTWOCGA-GOSISDBHSA-N (R)-9-(3,4,5-trimethoxy-phenyl)-6,9-dihydro-5H-1,3,7-trioxa-5-aza-dicyclopenta[b,g]naphthalen-8-one, (R)-9-(3,4,5-trimethoxyphenyl)-6,9-dihydro-[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one 408158 Y 0.51 1.01 0.51 4 5.961621875 4 6.5522125 5.66203741444564 5.66203741444564 Yes 1.15721815671568 0.890175085554359 C29H36O8 CC(=O)O[C@H]1[C@H](O)[C@]2(C)CC[C@H]3OC[C@@]3(O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@H]5CC(=O)C(=C1C5(C)C)C XYHBINKNUKFNMD-JZPYYJGSSA-N (1R,2R,3R,4S,7R,10R,11R,12R)-12-(acetyloxy)-4,11-dihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 408159 Y 0.676666666666667 1.01 0.676666666666667 3 5.76300625 3 6.54695625 5.46562828457565 5.46562828457565 Yes 1.19784147569565 1.08132796542435 C29H36O8 CC(=O)O[C@H]1[C@H](O)C2=C(C)C(=O)C[C@@H]([C@@H](OC(=O)c3ccccc3)[C@H]4[C@@]1(C)CC[C@H]5OC[C@@]45O)C2(C)C SWLRBPVJPCBIJW-JZPYYJGSSA-N (1R,2R,3R,4S,7R,10R,11R,12R)-11-(acetyloxy)-4,12-dihydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 408160 N, Y 0.51 0.76 0.51 4 5.14303125 4 5.19590625 5.70081334519091 5.70081334519091 Yes 0.911432445754984 -0.50490709519091 C31H38O9 CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)CC[C@H]3OC[C@@]3(O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@H]5CC(=O)C(=C1C5(C)C)C FLKADPVZXVYFTQ-MIUHPBSUSA-N (1R,2R,3R,4S,7R,10R,11R,12R)-11,12-bis(acetyloxy)-4-hydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 408162 N, Y 0.343333333333333 0.51 0.343333333333333 6 5.50745982142857 6 5.50745982142857 4.7896242836535 4.7896242836535 Yes 1.14987303706159 0.717835537775071 C26H38O9 CC(=O)O[C@@H]1[C@@H]2C[C@H](O)C(=C([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]3(C)CC[C@H]4OC[C@@]4(O)[C@@H]13)C2(C)C)C UZWFBCBEWYSKTR-RAONJYMKSA-N (1R,2R,3R,4S,7R,10R,11R,12R,15S)-11,12-bis(acetyloxy)-4,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl acetate 408163 N, Y 0.343333333333333 0.843333333333333 0.343333333333333 6 5.50745982142857 6 5.50745982142857 4.75606881656364 4.75606881656364 Yes 1.15798573019972 0.751391004864931 C26H38O9 CC(=O)O[C@@H]1[C@@H]2C[C@@H](O)C(=C([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]3(C)CC[C@H]4OC[C@@]4(O)[C@@H]13)C2(C)C)C UZWFBCBEWYSKTR-PYCIQAPWSA-N (1R,2R,3R,4S,7R,10R,11R,12R,15R)-11,12-bis(acetyloxy)-4,15-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl acetate 408164 Y 0.51 1.01 0.51 4 5.93128705357143 4 6.43485535714286 4.84986197065683 4.84986197065683 Yes 1.32681206105983 1.58499338648603 C29H36O8 CC(=O)O[C@H]1C(=O)[C@]2(C)CC[C@H]3OC[C@@]3(O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@H]5C[C@H](O)C(=C1C5(C)C)C KBLMCVVFMXRTET-HDJODORFSA-N (1R,2R,3R,4S,7R,10R,12R,15S)-12-(acetyloxy)-4,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 408165 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 7.11941666666667 3 7.910375 4.64410958367222 4.64410958367222 Yes 1.70331359703727 3.26626541632778 C29H34O8 CC(=O)O[C@H]1C(=O)[C@]2(C)CC[C@H]3OC[C@@]3(O)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@H]5CC(=O)C(=C1C5(C)C)C RIVGNLHSDCEQGQ-VHCLUPSYSA-N (1R,2R,3R,4S,7R,10R,12R)-12-(acetyloxy)-4-hydroxy-10,14,17,17-tetramethyl-11,15-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 416637 N, Y 0.9475 0.9475 0.0725 16 6.27054157366071 16 6.41370267857143 4.03698777706238 4.53720705165805 No 1.41357945660153 1.87649562691338 C16H15FO4 CCOC(=O)c1ccc(Oc2ccc(OC)c(F)c2)cc1 YEVMDQOFFJFPLJ-UHFFFAOYSA-N ethyl 4-(3-fluoro-4-methoxyphenoxy)benzoate 416647 N, Y 0.9475 0.9475 0.0725 16 6.37261439732143 16 6.58876517857143 2.9093241305814 2.63905315964809 No 2.49663980980589 3.94971201892334 C16H19NO3 COc1cccc(OC)c1Oc2ccc(cc2)N(C)C FYPSIPYDZMQPLF-UHFFFAOYSA-N 4-(2,6-dimethoxyphenoxy)-N,N-dimethylbenzenamine 416652 N, Y 0.9475 0.9475 0.0725 16 6.722703125 16 7.03755 4.79844291022029 4.67995593584018 No 1.50376415856928 2.35759406415982 C17H16FNO3 COc1ccc(Oc2ccc(cc2)C(=O)NC3CC3)cc1F SQQHFFGDGPFPJG-UHFFFAOYSA-N N-cyclopropyl-4-(3-fluoro-4-methoxyphenoxy)benzamide 412951 Y 1.01 1.01 1.01 2 6.12299791666667 2 6.12299791666667 2.2951566538128 2.2951566538128 Yes 2.66779084839151 3.82784126285387 C24H25NO7 COc1cc2[C@@H](C#N)[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c2cc1OC YSIDVTRGWQGSQZ-AJAKECSLSA-N (3aR,4S,9R,9aR)-6,7-dimethoxy-1-oxo-9-(3,4,5-trimethoxyphenyl)-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-4-carbonitrile 408071 N, Y 1.01 0.81 0.61 5 4.75388125 5 5.18028125 5.51597221707959 5.51597221707959 Yes 0.939142012709897 -0.33569096707959 C28H36N2O6 COC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2[C@H]([C@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)N1C SBUMJRWLRZAOBA-OTNCWRBYSA-N (1R,3S)-methyl 1-((R)-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate 412379 Y 1.01 1.01 0.51 2 5.60034375 2 5.60034375 8.33218557185758 8.33218557185758 Yes 0.672133823917157 -2.73184182185758 C45H55NO14S CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](SC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C PZJFOXIVDCNWSH-OAGWZNDDSA-N (1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoylsulfanyl)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate 412380 Y 1.01 1.01 0.51 2 6.7763125 2 6.7763125 6.02124272391667 6.02124272391667 Yes 1.12540098625889 0.755069776083331 C47H51NO13S CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](SC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C PPMWMQJKERQXKR-MZXODVADSA-N (1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoylsulfanyl)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl (2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoate 412382 Y 1.01 1.01 0.51 2 6.0974375 2 6.0974375 8.15320442825698 8.15320442825698 Yes 0.74785779672932 -2.05576692825698 C45H57NO13S CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](SCc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C DHVVGGHSBJKOAH-MHHARFCSSA-N (1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzylsulfanyl)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate 412383 Y 1.01 1.01 0.51 2 7.27843750000001 2 7.27843750000002 7.2983923611634 7.2983923611634 Yes 0.997265855249224 -0.01995486116338 C47H53NO12S CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](SCc4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C JVOOJZXXJVCXSF-ATRXLRSRSA-N (1S,2S,3S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzylsulfanyl)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl (2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoate 410489 N, Y 0.872068965517241 0.665172413793103 0.423793103448276 29 4.27351077586207 29 5.22815625 5.68061678928475 5.36 Yes 5.36 0.975402285447761 -0.131843750000002 C20H18O4 COc1ccc(C(=O)c2ccc3ccccc3c2)c(OC)c1OC ZDMHPVANBBAORT-UHFFFAOYSA-N (2-Naphthyl)(2,3,4-trimethoxyphenyl)methanone, naphthalen-2-yl(2,3,4-trimethoxyphenyl)methanone 410490 N, Y 0.898888888888889 0.898888888888889 0.176666666666667 18 5.23918776963777 18 5.74521428571429 5.20159278092744 5.183 Yes 5.19 1.10847275433423 0.562214285714292 C22H22O5 COc1ccc(C(OC(=O)C)c2ccc3ccccc3c2)c(OC)c1OC WBXRDCCQRXCZNY-UHFFFAOYSA-N naphthalen-2-yl(2,3,4-trimethoxyphenyl)methyl acetate 411845 N, Y 0.51 0.51 0.51 2 5.01256696428571 2 5.01256696428571 5.37616625942701 5.37616625942701 Yes 0.932368294134554 -0.363599295141301 C44H44O6 CCC[C@@H]1O[C@H](COCc2ccc3ccccc3c2)[C@@H](OCc4ccc5ccccc5c4)[C@H](OCc6ccc7ccccc7c6)[C@H]1OC(=O)C ROASLJKXDONZGB-RMSQJLIJSA-N (2S,3S,4S,5R,6R)-4,5-bis(naphthalen-2-ylmethoxy)-6-((naphthalen-2-ylmethoxy)methyl)-2-propyl-tetrahydro-2H-pyran-3-yl acetate 411677 N, Y 0.438571428571429 0.581428571428571 0.438571428571429 7 5.36404017857143 7 5.38581875 5.51819361064712 5.27477854315603 Yes 1.02105115995591 0.11104020684397 C28H40O9 CC(=O)O[C@H]1CC(=C2[C@@H](OC(=O)C)[C@H](O)[C@]3(C)CC[C@H](OC(=O)C)C(=C)[C@H]3[C@H](OC(=O)C)[C@H]1C2(C)C)C XTVRAXMVYLRZMZ-JOAJAEHSSA-N acetic acid (1S,2S,3R,5S,8R,9R,10R,14S)-2,10,14-triacetoxy-9-hydroxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0*3,8*]pentadec-11-en-5-yl ester 411681 Y 1.01 1.01 0.76 4 4.83699665178571 4 5.11620758928571 5.82001970112821 6.5467481312518 Yes 0.781488379683158 -1.43054054196609 C31H46O10 CC(O)C(C)C(=O)O[C@H]1CC(=C2[C@H](C[C@]3(C)[C@@H](O)C[C@H](OC(=O)C)C(=C)[C@H]3[C@H](OC(=O)C)[C@H]1C2(C)C)OC(=O)C)C VBHAAUAOTFHPPF-HRDXPYMNSA-N 3-hydroxy-2-methyl-butyric acid (1S,2S,3R,5S,7S,8S,10S,14S)-2,5,10-triacetoxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylene-tricyclo[9.3.1.0*3,8*]pentadec-11-en-14-yl ester 415834 Y N, Y 0.384149659863946 0.520204081632653 0.180068027210884 147 7.51364285714286 147 potent 7.51364285714286 7.51364285714286 5.39637654523364 5.39637654523364 Yes 1.39234962463457 2.11726631190922 C24H27NO4 COc1cc2c3C[C@@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC SSEUDFYBEOIWGF-AWEZNQCLSA-N (S)-2,3,6,7-tetramethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylene, (S)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline, (S)-Tylophorine, (S)-tylophorine, S-(+)-tylophorin, S-(+)-tylophorine, SID117604, SID534105 (S)-TYLOPHORINE 415836 N, Y 0.795714285714286 0.938571428571429 0.581428571428571 14 6.79184166135204 14 7.04476744791667 5.53908914089285 5.83746968840891 Yes 1.20681867726097 1.20729775950776 C24H27NO5 COc1cc2c3CN4CCC[C@H]4[C@H](O)c3c5cc(OC)c(OC)cc5c2cc1OC JWHWLMNMGLICQZ-UUOWRZLLSA-N (12aS,13R)-2,3,6,7-tetramethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylen-13-ol, (13aS,14R)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol 415839 Y N, Y 0.457058823529412 0.986470588235294 0.233529411764706 85 7.25036086659664 85 potent 7.411625 6.65917552083333 6.03721096286824 5.83746968840891 Yes 1.14076404269063 0.821705832424423 C24H27NO5 COc1cc2c3CN4CCC[C@H]4[C@@H](O)c3c5cc(OC)c(OC)cc5c2cc1OC JWHWLMNMGLICQZ-MHECFPHRSA-N (12aS,13S)-2,3,6,7-tetramethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylen-13-ol, (13aS,14S)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol, SID533800 415876 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 4.99491071428571 3 4.99491071428571 5.61522337738334 5.26682658409045 Yes 0.948371972104394 -0.27191586980474 C24H27NO4 COc1cc2C3CN4CCC[C@H]4C=C3c5cc(OC)c(OC)cc5c2cc1OC AVTCXJVXWDPCND-PVCZSOGJSA-N (S)-2,3,6,7-tetramethoxy-8b,9,10,11,12,12a-hexahydro-9a-aza-cyclopenta[b]triphenylene 411428 N, Y 0.61 0.61 0.81 5 6.12605886015326 5 6.12605886015326 4.05578065036904 4.05578065036904 Yes 1.51045122708888 2.07027820978422 C19H21NO4S2 COc1cc(SC)ccc1C2CC(=NCCS2)C3=C(O)C=C(C)OC3=O JWCHAQAEIWBLDS-UHFFFAOYSA-N 5-(4-hydroxy-6-methyl-2-oxo-2H-pyran-3-yl)-7-(2-methoxy-4-(methylthio)phenyl)-(E)-2,3,6,7-tetrahydro-1,4-thiazepine 411430 N, Y 0.76 0.76 1.01 4 7.0304850335249 4 7.0304850335249 4.46048047963459 4.46048047963459 Yes 1.57617213338883 2.57000455389031 C20H24N2O4S COc1cc(ccc1C2CC(=NCCS2)C3=C(O)C=C(C)OC3=O)N(C)C PNGYJGHKOUJCHN-UHFFFAOYSA-N (E)-3-(7-(4-(dimethylamino)-2-methoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)-4-hydroxy-6-methyl-2H-pyran-2-one 411431 N, Y 0.76 0.51 1.01 4 7.441278125 4 7.441278125 5.09840928707723 5.09840928707723 Yes 1.4595293759293 2.34286883792277 C19H21NO5S COc1ccc(cc1OC)C2CC(=NCCS2)C3=C(O)C=C(C)OC3=O QSEUXIIIAQJIFL-UHFFFAOYSA-N (E)-3-(7-(3,4-dimethoxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl)-4-hydroxy-6-methyl-2H-pyran-2-one 416032 N, Y 0.41 0.41 0.41 5 5.10125946428572 5 5.26877946428572 4.30990940406728 4.30990940406728 Yes 5.44 1.22248032854555 0.95887006021844 C27H25NO3 CCOC1C2=C(N(Cc3ccc(OC)cc3)C(=O)c4ccc(C)cc24)c5ccccc15 CSYKYMVQLIAWFK-UHFFFAOYSA-N 6-(4-methoxybenzyl)-11-ethoxy-2-methyl-6H-indeno[1,2-c]isoquinolin-5(11H)-one 416773 Y 0.21 1.01 0.21 5 5.70635744047619 5 6.96176240079365 5.36466217720765 5.22997113722262 Yes 1.33112826402532 1.73179126357103 C23H25F5N6O4S OCCO[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23 DABLIZSFXIIDKD-SUWDMQDDSA-N (1S,2S,3R,5S)-3-(7-((1R,2S)-2-(3,4-difluorophenyl)cyclopropylamino)-5-(3,3,3-trifluoropropylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol 415452 N, Y 1.01 0.276666666666667 1.01 15 5.13270982142857 15 5.13270982142857 5.25055208333333 5.25055208333333 Yes 0.97755621503521 -0.117842261904762 C24H27NO3 COc1cc2\C=C/c3ccc4c(ccn4CCCCCCOc1c(OC)c2)c3 PRBNCXGXCINNCR-FPLPWBNLSA-N (2Z)-20,23-dimethoxy-18-oxa-11-azatetracyclo[17.2.2.1^{4,8}.0^{7,11}]tetracosa-1(21),2,4,6,8(24),9,19,22-octaene 417237 Y 0.676666666666667 1.01 1.01 3 5.91932013888889 3 5.91932013888889 5.25454225315802 5.25454225315802 Yes 5.77666666666667 1.12651489962448 0.66477788573087 C28H38O8 CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H]([C@@H](OC(=O)C)[C@@H](O)[C@]34O)C5=COC(=O)C=C5)C1 NRFWYZBOYUUFJB-CZAOESIRSA-N acetic acid (3S,5R,8R,9S,10S,13R,14S,15R,16R,17R)-16-acetoxy-14,15-dihydroxy-10,13-dimethyl-17-(6-oxo-6H-pyran-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester 417544 N, Y 0.41 0.21 0.41 5 5.01617083333333 5 5.79750520833333 4.60302534138063 4.60302534138063 Yes 4.74061624987212 1.25949886832351 1.1944798669527 C24H21N5O5S COc1ccccc1n2c(SCC(=O)NNC(=O)c3ccccc3O)nnc2c4ccccc4O MHPMUQSTKVWFPF-UHFFFAOYSA-N 2-hydroxy-N'-(2-(5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-4H-1,2,4-triazol-3-ylthio)acetyl)benzohydrazide 417554 N, Y 0.343333333333333 0.51 0.343333333333333 6 4.92935590277778 6 5.79750520833333 5.92914817431634 5.92914817431634 Yes 4.51794043944777 0.977797322294414 -0.131642965983009 C25H23N5O5S COc1ccc(cc1OC)c2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2c4ccccc4 PQINRBCYBBKFGC-UHFFFAOYSA-N N'-(2-(5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)acetyl)-2-hydroxybenzohydrazide 421431 Y 1.01 1.01 1.01 2 7.34875892857144 2 7.34875892857144 6.15718332050604 6.15718332050604 Yes 1.1935260891286 1.1915756080654 C51H55NO18 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)C[C@H](O)C(=O)O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C CRTUEFIIIWEEFS-YRRXLOFXSA-N (2S)-4-{[(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl]oxy}-2-hydroxy-4-oxobutanoic acid 421432 Y 1.01 1.01 1.01 2 7.34875892857144 2 7.34875892857144 6.15718332050604 6.15718332050604 Yes 1.1935260891286 1.1915756080654 C51H54NO18.Na [Na+].CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)C[C@H](O)C(=O)[O-])[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C PRAVUSAHMFTKEF-ZUYUPCDDSA-M sodium (2S)-4-{[(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl]oxy}-2-hydroxy-4-oxobutanoate 421505 N, Y 0.71 0.31 0.71 10 7.98676382015306 10 7.99457760416666 6.23781109803471 6.23781109803471 Yes 7.2375 1.28163188633356 1.75676650613195 C69H77NO17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)\C=C\C[C@@H]6C[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@]7(C)[C@H]6O)[C@@H](NC(=O)c%10ccccc%10)c%11ccccc%11)C(=C1C5(C)C)C GUEOHNMCWLVJJZ-UMDQFBBASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-{[(2E)-4-[(1S,10R,11S,13R,14S,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]but-2-enoyl]oxy}-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 2'-{4-[3,17beta-Dihydroxyestra-1,3,5(10)-triene-16alpha-yl]-2E-but-2-enoyl}taxol 421508 N, Y 0.71 0.41 0.71 10 5.5931775 10 7.53185625 6.15172540549172 6.15172540549172 Yes 7.0175 1.22434857760007 1.38013084450828 C69H77NO19 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)O[C@@H]6C[C@]7(C)[C@@H](O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@@H]68)[C@@H](NC(=O)c%10ccccc%10)c%11ccccc%11)C(=C1C5(C)C)C SJJHSEKHYOAUBB-WSIWEZANSA-N 1-(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl (1S,10S,11S,14S,15S,17R)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-17-yl butanedioate, Succinic acid, 3,17beta-dihydroxyestra-1,3,5(10)-triene-11beta-yl ester 2'-taxol ester 421510 Y 1.01 1.01 1.01 4 7.78770526006327 4 7.78770526006327 5.58406513167274 5.58406513167274 Yes 5.865 1.3946300905216 2.20364012839053 C69H77NO17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@@H](OC(=O)\C=C\C[C@@H]6C[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@]7(C)[C@H]6O)[C@@H](NC(=O)c%10ccccc%10)c%11ccccc%11)C(=C1C5(C)C)C GUEOHNMCWLVJJZ-NEZUALHPSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2S,3S)-2-{[(2E)-4-[(1S,10R,11S,13R,14S,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-13-yl]but-2-enoyl]oxy}-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 421511 N, Y 1.01 0.76 1.01 4 5.09543771258504 4 5.09543771258504 6.18213346715882 6.18213346715882 Yes 6.6 0.824219946019184 -1.08669575457379 C69H77NO19 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@@H](OC(=O)CCC(=O)O[C@@H]6C[C@]7(C)[C@@H](O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@@H]68)[C@@H](NC(=O)c%10ccccc%10)c%11ccccc%11)C(=C1C5(C)C)C SJJHSEKHYOAUBB-UNTSPLRNSA-N 1-(2S,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl (1S,10S,11S,14S,15S,17R)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-17-yl butanedioate 421534 Y 1.01 1.01 1.01 2 7.82701635729775 2 7.82701635729775 7.41829263526196 7.41829263526196 Yes 1.0550967375017 0.40872372203579 C60H69N2O23.Na [Na+].CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CC(C)(C)CNC(=O)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)[O-])[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C1C5(C)C)C CACPISZTQQDETG-FDEALQALSA-M sodium (2S,3S,4S,5R,6S)-6-{[(4-{[(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl]oxy}-2,2-dimethyl-4-oxobutyl)carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate 421169 Y 1.01 1.01 1.01 2 5.43732142857143 2 5.43732142857143 5.77741161438668 5.77741161438668 Yes 0.941134506503159 -0.34009018581525 C44H72O15 C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@H]8C[C@H](O)[C@@H](O)[C@H](C)O8)[C@H](O)[C@H]7O[C@H]9OC[C@H](O)[C@@H](O)[C@@H]9O FRNFDPWFRZTRKH-AOXZOSFBSA-N (25S)-5-beta-spirostan-3-beta-hydroxy-3-O-beta-xylopyranosyl(1->2)-[alpha-rhamnopyranosyl(1->4)]-beta-glucopyranoside FILIASPAROSIDE C 421172 Y 1.01 1.01 1.01 2 6.24794642857143 2 6.24794642857143 5.168146458243 5.168146458243 Yes 1.20893370167678 1.07979997032843 C43H70O15 C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@H]7C[C@@H](O)[C@@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](CO[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)O7 LGUTXUSCHKEEJA-BFTDEGHSSA-N aspafilioside B ASPAFILIOSIDE B 419340 N, Y 0.51 0.51 1.01 2 6.79730654761905 2 6.79730654761905 5.0469574197168 5.0469574197168 Yes 1.34681273930789 1.75034912790225 C29H36O10 COC(=O)C[C@H]1C(C)(C)[C@@H](C[C@@H]2O[C@]34CC(=O)O[C@@H](c5cocc5)[C@]3(C)C[C@@](O)(C4=C)C(=O)[C@]12C)OC(=O)C GOEQVXYKRUHLMM-IZZXIUOXSA-N cipatrijugin B CIPATRIJUGIN B 421225 N, Y 0.71 0.11 0.51 10 4.04058642857143 10 5.17999553571429 5.1449973160653 5.1449973160653 Yes 5.3075 1.00680237860177 0.0349982196489895 C20H26O6 CC1(C)CC[C@@H](O)[C@@]23C4O[C@@H]5[C@H]6CC[C@@H]2[C@@]5(C(=O)C6=C)[C@@](O)(O4)[C@@H](O)[C@H]13 WHRDRHNMTIXZNY-AQWYIEOXSA-N ponicidin PONICIDIN 1542978 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.7109375 3 5.7109375 2.224914167028 2.224914167028 Yes 5 2.56681250208792 3.486023332972 C44H56O14 CC(=O)O[C@H]1C[C@@H]2[C@H]3O[C@H]4O[C@@]5(O)[C@@H](O)[C@@H]6C(C)(C)CCC[C@]46[C@H]1[C@]35C7=C2CC[C@]8(O7)[C@@H]9C[C@H](OC(=O)C)[C@H]%10[C@@]%11%12CCCC(C)(C)[C@H]%11[C@H](O)[C@]%13(O)O[C@@H]%12O[C@H]9[C@@]%10%13C8=O WSLVTMUJVXHIIJ-AANANRQESA-N enanderinanin J enanderinanin J 420168 N, Y 0.317692307692308 0.548461538461539 0.317692307692308 13 5.14321565934066 13 5.14321565934066 2.67175317348554 2.67175317348554 Yes 2 1.92503398531791 2.47146248585512 C18H18N2O6S2 O[C@H]1[C@@H]2CC(=O)[C@@H]3C[C@]4(S2)N([C@H]13)C(=O)[C@@]56C[C@@H]7[C@@H]([C@@H](O)[C@H](CC7=O)S5)N6C4=O KFDSXBGPHVNSIT-PLFLVPLZSA-N Epicoccin D, epicoccin D EPICOCCIN D 421453 Y 0.635 1.01 0.593333333333333 24 5.38746223958333 24 5.12328125 5.81835375088858 4.89287943664666 Yes 6.86714937598264 1.04708920715023 0.23040181335334 C14H15NO6 O[C@H]1C[C@H]2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@H](O)[C@@H]1O KKAHUDOWKGIGAA-IAWGOJCDSA-N 1,10b-trans-dihydrolycoricidine, 7-Deoxy-trans-dihydronarciclasine, 7-deoxy-tans-dihydronarciclasine, 7-deoxy-trans-dihydronarciclasine 421354 Y 1.01 1.01 1.01 2 6.246234375 2 5.0088125 5.67119778932023 5.67119778932023 Yes 0.883201871292938 -0.66238528932023 C29H44O9 C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@@H](O)[C@@H]1O RAWRNCRYFFPACC-XQTOAQGXSA-N 3-O-beta-D-quinovopyranosylperiplogenin 421356 N, Y 1.01 0.51 1.01 2 6.77916875 2 6.43284375 4.56706282894004 4.56706282894004 Yes 1.40852972488951 1.86578092105996 C28H42O9 C[C@]12CC[C@@H](C[C@@]1(O)CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5)O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O PJCAANBWOIEGPP-RWQXGAIOSA-N 3-O-beta-D-xylopyranosylperiplogenin 421380 Y 1.01 1.01 1.01 2 5.02950669642858 2 5.77335714285715 6.77162853131235 6.77162853131235 Yes 0.852580308586163 -0.9982713884552 C29H42O10 C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@@H](O)[C@@H]1O HULMNSIAKWANQO-IPCPLCPTSA-N 3-O-beta-D-quinovopyranosylstrophanthidin 421382 Y 1.01 1.01 1.01 2 7.646578125 2 7.8095 5.67119778932023 5.67119778932023 Yes 1.37704595926923 2.13830221067977 C29H44O9 C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@@H](O)[C@H]1O RAWRNCRYFFPACC-PSFZZMHHSA-N 3-O-beta-D-fucopyranosylperiplogenin 421384 N, Y 0.76 0.76 0.51 4 5.388509375 4 5.57918541666667 5.97154134629891 5.97154134629891 Yes 0.934295702419373 -0.392355929632244 C29H44O9 C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O WPVGSIBYLZQSIK-XUAZSLIYSA-N 4-((3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one, Cannogenol-3-O-alpha-L-rhamnoside 421386 Y Y 0.958979591836735 1.01 0.367142857142857 98 10.069638483965 98 ultrapotent 10.0934285714286 10.0915782312926 5.18004844293237 4.7926539047321 Yes 2.10563467170631 5.29892432656045 C29H42O10 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O HULMNSIAKWANQO-JQKSAQOKSA-N (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, CONVALLATOXIN, Convallatoxin, SID477482, SID50109901, convallatoxin CONVALLATOXIN 421387 Y 1.01 1.01 1.01 2 6.811609375 2 6.1395625 5.47677526419794 5.47677526419794 Yes 1.12101778945263 0.66278723580206 C29H44O9 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O JDRLOGIHAUBLRR-WFIZCESASA-N 4-((1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-10,13-dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro-2H-pyran-2-yloxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one 420088 N, Y 0.100909090909091 0.828181818181818 0.191818181818182 11 3.64575429518398 11 5.02392470238095 5.28709005918001 5.28709005918001 Yes 0.950224915056607 -0.263165356799056 C20H25NO4 COc1ccc(C[C@@H]2N(C)CCc3cc(OC)c(OC)cc23)cc1O MPYHGNAJOKCMAQ-INIZCTEOSA-N l-(+)-Laudanidine, laudanidine LAUDANIDINE 481433 N, Y 0.76 0.635 0.635 8 5.98683928571429 8 6.84168303571429 5.48561312249107 5.48561312249107 Yes 1.24720480335431 1.35606991322322 C49H65N7O8 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc3ccccc3)NC(=O)CN(C)C(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc5ccccc5)N(C)C(=O)[C@H](CC(C)C)NC1=O ZXPWAGZHBVVLJM-PPLXTMPISA-N cordyheptapeptide A, cyclo-(D-NMePhe-L-Leu-L-Ile-L-NMeTyr-L-Phe-NMeGly-L-Pro) CORDYHEPTAPEPTIDE A 420059 N, Y 0.843333333333333 0.51 0.676666666666667 6 6.02754613095238 6 6.84168303571429 5.8588210310338 5.8588210310338 Yes 1.16775764261689 0.98286200468049 C48H63N7O7 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc3ccccc3)NC(=O)CN(C)C(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CC(C)C)NC1=O NSZUJVVKWIRXHM-UBPPXWMASA-N cordyheptapeptide B CORDYHEPTAPEPTIDE B 420126 Y 1.01 1.01 0.635 8 6.78864453125 8 6.78864453125 6.41926324704539 6.41926324704539 Yes 7.69197978938966 1.05754262911318 0.369381284204609 C26H34O11 COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24 LPZSTPCYWWRQFU-VILODJCFSA-N Bruceine A, bruceine A BRUCEINE A 505434 N, Y 1.01 0.76 0.51 4 5.9752734375 4 5.9752734375 5.69613867691641 5.69613867691641 Yes 1.04900420730885 0.27913476058359 C28H36O12 COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)(C)O)[C@@H]24 KCVFVYXSNLKEHU-MBKFLBLHSA-N Bruceine C, bruceine C BRUCEINE C 420833 N, Y 1.01 0.676666666666667 0.343333333333333 6 5.395546875 6 5.395546875 5.77011280060514 5.77011280060514 Yes 0.93508516409491 -0.37456592560514 C31H55NO9 CC(CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)C2=C(O)N(C)C(C)C2=O SESJSJKBVQSHHU-TWGBMDCUSA-N 5-hydroxy-1,2-dimethyl-4-[2-methyl-18-beta-D-mannopyranosyloctadecanoyl]-1Hpyrrol-3(2H)-one EPICOCCAMIDE D 418500 Y 0.343333333333333 1.01 0.343333333333333 3 5.33220833333333 3 5.33220833333333 5.11151528707887 5.11151528707887 Yes 5.73666666666667 1.04317566002636 0.220693046254463 C30H38O6 C[C@@H]1[C@@H]2OC(=O)C(=C[C@@H]2CC3=C1[C@H](O)C[C@]4(C)[C@H]3C[C@]5(O)C=C6C=CC(=O)OC(C)(C)[C@@H]6CC[C@@H]45)C JDOHERDAOGEJFF-ASWXAAPUSA-N kadlongilactone A KADLONGILACTONE A 418502 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.33333333333333 3 5.33333333333333 5.08552341317152 5.08552341317152 Yes 5.65333333333333 1.04872849852976 0.247809920161813 C31H40O6 CO[C@@H]1C[C@]2(C)[C@@H](C[C@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4CC[C@@H]23)C5=C1[C@H](C)[C@@H]6OC(=O)C(=C[C@@H]6C5)C CFDFOUVGATVVRB-WFWCNBNTSA-N kadlongilactone c KADLONGILACTONE C 418503 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.9983125 3 5.9983125 5.36934319571657 5.36934319571657 Yes 5.94 1.11714082735207 0.62896930428343 C30H38O6 C[C@@H]1[C@@H]2OC(=O)C(=C[C@@H]2CC3=C1[C@@H](O)C[C@]4(C)[C@H]3C[C@]5(O)C=C6C=CC(=O)OC(C)(C)[C@@H]6CC[C@@H]45)C JDOHERDAOGEJFF-GGNZSRQGSA-N kadlongilactone d KADLONGILACTONE D 418504 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.33333333333333 3 5.33333333333333 5.17634711120415 5.17634711120415 Yes 5.80333333333333 1.03032760724052 0.156986222129183 C31H40O6 CO[C@H]1C[C@]2(C)[C@@H](C[C@]3(O)C=C4C=CC(=O)OC(C)(C)[C@@H]4CC[C@@H]23)C5=C1[C@H](C)[C@@H]6OC(=O)C(=C[C@@H]6C5)C CFDFOUVGATVVRB-ZOLPLMAJSA-N kadlongilactone e KADLONGILACTONE E 421227 Y 1.01 1.01 1.01 1 7.76503571428571 1 7.76503571428571 5.89680187903691 5.89680187903691 Yes 1.3168215370929 1.8682338352488 C29H42O8 C[C@H]1O[C@H](C[C@H](O)[C@H]1O)O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2 GHONGAPOMUIQRP-NJVGKZQJSA-N corotoxigenin 3-O-beta-D-boivinoside 421229 Y 1.01 1.01 1.01 1 8.79128125 1 8.79128125 6.47098170244165 6.47098170244165 Yes 1.35856994413736 2.32029954755835 C30H44O8 CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@@H](CC[C@]45O)C6=CC(=O)OC6)C2)O[C@H](C)[C@@H]1O BVEFMGIAGANFEG-DNNHLJRDSA-N 17alpha-corotoxigenin 3-O-beta-D-sarmentoside 420602 Y 1.01 1.01 1.01 8 6.5191875 8 6.5191875 4.4500922335286 4.4500922335286 Yes 4.94428571428571 1.46495559145541 2.0690952664714 C29H34O10 CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](O)C(=C(C(=O)C3=O)C5(C)C)C UEDMLPVUDFCAQM-IWVNULRZSA-N (1S,2S,3R,4S,7R,9R,10S,15S)-4-(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, 10-deacetyl-10-oxobaccatin, 10-deacetyl-10-oxobaccatin V, 7-epi-10-oxo-10-deacetylbaccatine III 420603 Y 1.01 1.01 1.01 5 5.99635714285715 5 5.99635714285715 7.11356692446352 7.11356692446352 Yes 6.81 0.842946612653029 -1.11720978160637 C45H53NO14 C\C=C(\C)/C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 DBXFAPJCZABTDR-GHSSGWPPSA-N 7-epicephalomannine 420605 Y 1.01 1.01 1.01 5 6.8823511904762 5 6.8823511904762 5.5015496898716 5.5015496898716 Yes 5.83 1.2509841005611 1.3808015006046 C43H51NO13 C\C=C(\C)/C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 ADDGUHVEJPNWQZ-PSDZGDCNSA-N 10-deacetyl-7-epicephalomannine 420606 Y 1.01 1.01 1.01 5 7.27345089285715 5 7.27345089285715 4.94895833333333 4.94895833333333 Yes 5.88 1.46969329765162 2.32449255952382 C45H55NO14 CCC(C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 OKEKLOJNCOIPIT-ZCOVNTAASA-N 3'-N-debenzoyl-3'-N-(2-methylbutyryl)-7-epitaxol 418983 N, Y 0.76 0.76 1.01 4 5.85928459821429 4 5.83822321428572 5.44409539761049 6.26635331820359 Yes 0.93167795012864 -0.42813010391787 C23H25ClN4O5S CCNC(=O)c1[nH]nc(c2cc(Cl)c(O)cc2O)c1c3ccc(CN4CCS(=O)(=O)CC4)cc3 TYBUCKMEAMKGDB-UHFFFAOYSA-N 5-(5-Chloro-2,4-dihydroxy-phenyl)-4-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenyl]-2H-pyrazole-3-carboxylic acid ethylamide, 5-(5-chloro-2,4-dihydroxy-phenyl)-4-[4-(1,1-dioxo-1-thiomorpholin-4-ylmethyl)-phenyl]-2H-pyrazole-3-carboxylic acid ethylamide 418985 N, Y 0.676666666666667 0.343333333333333 1.01 3 4.90588541666667 3 5.3839375 3.90201183579239 4.2686417565363 Yes 1.26127649193234 1.1152957434637 C25H28ClN5O4 CCNC(=O)c1[nH]nc(c2cc(Cl)c(O)cc2O)c1c3ccc(CNC(=O)C[C@@H]4CCCN4)cc3 NZARGXNGHFPICY-INIZCTEOSA-N 5-(5-chloro-2,4-dihydroxy-phenyl)-4-{4-[((S)-2-pyrrolidin-2-yl-acetylamino)-methyl]-phenyl}-2H-pyrazole-3-carboxylic acid ethylamide 418992 N, Y 0.676666666666667 0.343333333333333 1.01 3 5.26263690476191 3 5.27124107142857 3.97176166978739 5.04798738263341 Yes 1.04422627710268 0.223253688795159 C25H28ClN5O4 CCNC(=O)c1[nH]nc(c2cc(Cl)c(O)cc2O)c1c3cccc(CN4CCN(CC4)C(=O)C)c3 AZEGMEKACILFCM-UHFFFAOYSA-N 4-[3-(4-acetyl-piperazin-1-ylmethyl)-phenyl]-5-(5-chloro-2,4-dihydroxy-phenyl)-2H-pyrazole-3-carboxylic acid ethylamide 418996 Y 0.676666666666667 1.01 1.01 3 6.33744791666667 3 6.5449375 5.47949222030214 5.310260180122 Yes 1.23250787682679 1.234677319878 C23H24ClN3O6S CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(CN4CCS(=O)(=O)CC4)cc3 FEHNGRLYFHNBSX-UHFFFAOYSA-N 5-(5-chloro-2,4-dihydroxy-phenyl)-4-[4-(1,1-dioxo-1-thiomorpholin-4-ylmethyl)-phenyl]-isoxazole-3-carboxylic acid ethylamide 418997 N, Y 0.676666666666667 0.676666666666667 1.01 3 5.28583333333333 3 5.1243125 4.57111506509866 5.81708823634891 Yes 0.88090678562859 -0.69277573634891 C22H24ClN3O6S CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(CNCCS(=O)(=O)C)cc3 HBZAMKDPZGODPV-UHFFFAOYSA-N 5-(5-chloro-2,4-dihydroxy-phenyl)-4-{4-[(2-methanesulfonyl-ethylamino)-methyl]-phenyl}-isoxazole-3-carboxylic acid ethylamide 418998 Y 0.676666666666667 1.01 1.01 3 5.6346875 3 5.70178125 5.05535239671157 5.03734225620577 Yes 1.13190268995037 0.66443899379423 C24H27ClN4O4 CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(CN4CCN(C)CC4)cc3 RUXXRSDEOCYOTM-UHFFFAOYSA-N 5-(5-chloro-2,4-dihydroxy-phenyl)-4-[4-(4-methyl-piperazin-1-ylmethyl)-phenyl]-isoxazole-3-carboxylic acid ethylamide 419002 Y 0.76 1.01 1.01 4 5.6450078125 4 5.69317708333333 5.80070193453261 5.73246957191938 Yes 0.993145626314613 -0.0392924885860477 C24H26ClN3O5 CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(CN4CCC(O)CC4)cc3 UXGROXSBDPYMIT-UHFFFAOYSA-N 5-(5-chloro-2,4-dihydroxy-phenyl)-4-[4-(4-hydroxy-piperidin-1-ylmethyl)-phenyl]-isoxazole-3-carboxylic acid ethylamide, 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-((4-hydroxypiperidin-1-yl)methyl)phenyl)isoxazole-3-carboxamide 419009 Y 0.676666666666667 1.01 1.01 3 7.91697767857143 3 7.91697767857143 5.97745267172825 5.89062502977658 Yes 1.34399620389209 2.02635264879485 C25H29N3O5 CCNC(=O)c1noc(c2cc(CC)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3 RNLVKRYMKWCANV-UHFFFAOYSA-N 5-(2,4-dihydroxy-5-ethyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide 419013 Y 0.676666666666667 1.01 1.01 3 4.91089583333333 3 5.1875625 5.37588108365853 4.77693633289973 Yes 1.08596015070835 0.41062616710027 C31H32FN3O5 CCNC(=O)c1noc(c2cc(CCc3cccc(F)c3)c(O)cc2O)c1c4ccc(CN5CCOCC5)cc4 ZEVCEUSBFMYXLZ-UHFFFAOYSA-N 5-{5-[2-(3-fluoro-phenyl)-ethyl]-2,4-dihydroxy-phenyl}-4-(4-morpholin-4-ylmethylphenyl)-isoxazole-3-carboxylic acid ethylamide 419014 N, Y 0.676666666666667 0.676666666666667 1.01 3 6.90891071428571 3 7.17226785714285 6.28689197150361 7.18783949856277 Yes 0.997833613087349 -0.0155716414199203 C29H29N3O5 CCNC(=O)c1noc(c2cc(c(O)cc2O)c3ccccc3)c1c4ccc(CN5CCOCC5)cc4 IFYJCWYDVYZPLI-UHFFFAOYSA-N 5-(4,6-dihydroxy-biphenyl-3-yl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide 419016 N, Y 0.676666666666667 0.676666666666667 1.01 3 5.455 3 5.455 5.93547222222222 6.485 Yes 0.841171935235158 -1.03 C29H28FN3O5 CCNC(=O)c1noc(c2cc(c(O)cc2O)c3ccccc3F)c1c4ccc(CN5CCOCC5)cc4 AXYVGIWCXQOTTL-UHFFFAOYSA-N 5-(2'-fluoro-4,6-dihydroxy-biphenyl-3-yl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide 419027 Y 0.676666666666667 1.01 1.01 3 5.29040997023809 3 5.20732142857143 5.13613806687317 5.77861325921832 Yes 0.901136863634967 -0.571291830646889 C27H33N3O5 CCNC(=O)c1noc(c2cc(c(O)cc2O)C(C)(C)C)c1c3ccc(CN4CCOCC4)cc3 WLYWTGDTMWWNNG-UHFFFAOYSA-N 5-(2,4-dihydroxy-5-ethyl-phenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide 419067 Y 0.676666666666667 1.01 1.01 3 5.03945208333333 3 5.13706875 6.1603789949972 7.05262574617601 Yes 0.728390947553875 -1.91555699617601 C26H31N3O5 CCNC(=O)c1noc(c2cc(CC)c(O)cc2OC)c1c3ccc(CN4CCOCC4)cc3 JQMGJSXGRAGDCL-UHFFFAOYSA-N 5-(5-ethyl-4-hydroxy-2-methoxyphenyl)-4-(4-morpholin-4-ylmethyl-phenyl)-isoxazole-3-carboxylic acid ethylamide 626276 N, Y 0.867142857142857 0.867142857142857 0.438571428571429 7 6.6839375 7 6.6839375 3.36114798470738 3.36114798470738 Yes 5 1.98858768801931 3.32278951529262 C39H42O14 C\C\1=C/COC(=O)CCC(=O)OCC2=C3C[C@H]4[C@](O)(COC1=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]6C[C@]7(O)[C@H]8C[C@H]8[C@]9(C)[C@@H](O)[C@@]%10(O)OC(=O)C(=C%10C(=C79)[C@]36OC2=O)C VAOZXVGMCZGLOH-BQPKVCGRSA-N Chloramultilide C, chloramultilide C CHLORAMULTILIDE C 626277 Y 0.867142857142857 1.01 0.438571428571429 7 5.55447767857144 7 5.55447767857144 4.5038169157746 4.5038169157746 Yes 5 1.23328229864693 1.05066076279684 C35H40O11 C\C=C(/C)\C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@@]3(C)[C@H]1CC4=C(CO)C(=O)O[C@]45[C@H]3C[C@]6(O)[C@H]7C[C@H]7[C@]8(C)[C@@H](O)[C@@]9(O)OC(=O)C(=C9C5=C68)C JDNYCIQWGHMSPJ-ANOWQDLRSA-N Chloramultilide D, chloramultilide D CHLORAMULTILIDE D 420917 N, Y 0.743333333333333 0.743333333333333 0.143333333333333 15 5.484290625 15 5.47459375 2.50253293112303 2.50253293112303 Yes 2 2.18762106261005 2.97206081887697 C33H45NO10 COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)C([C@H](OC)[C@H]13)C4N(C)C2 FIDOCHXHMJHKRW-PFGYAZRMSA-N hypaconitine HYPACONITINE 420955 N, Y 0.61 0.41 0.41 5 6.42141785714286 5 5.63789285714286 4.60352160810038 4.60352160810038 Yes 1.22469129877057 1.03437124904248 C29H35NO6 COc1ccc(cc1OC)C(=O)O[C@H]2[C@@H]3C[C@H]4C5N6C[C@]7(C)CCC[C@]58[C@H]2C4(C[C@]6(O)[C@H]78)[C@H](O)C3=C GKGJETBMSMLTIX-QLRGOLNFSA-N 11-veratroylpseudokobusine 419285 N, Y 0.51 0.51 1.01 2 6.50745535714286 2 6.50745535714286 4.42348859261804 4.42348859261804 Yes 1.47111385525048 2.08396676452482 C20H14F2N2O7S2 Oc1ccc2CN(N(S(=O)(=O)c3ccc(F)cc3)S(=O)(=O)c4ccc(F)cc4)C(=O)c2c1O IVUIJNADPLDCOE-UHFFFAOYSA-N N-(1,3-dihydro-6,7-dihydroxy-1-oxo-2H-isoindol-2-yl)-4-fluorobenzesulfonamide 418697 N, Y 1.01 0.646363636363636 0.191818181818182 11 7.268375 11 7.26837500000001 6.86663284199952 6.86663284199952 Yes 1.05850642771276 0.401742158000489 C42H46N2O15 CCCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@@H]3[C@H](C)O[C@@H](C[C@H]23)O[C@H]4C[C@@](O)(Cc5c(O)c6C(=O)c7cccc(OC)c7C(=O)c6c(O)c45)C(=O)CO)cc1 BRQYQUFFEUMFQX-FCMMNPCYSA-N (3aS,4S,6S,7aS)-4-(pentyloxycarbonyl)benzyl 4-methyl-6-((1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yloxy)-tetrahydro-2H-pyrano[4,3-d]oxazole-1(6H)-carboxylate 418747 N, Y 0.652857142857143 0.867142857142857 0.51 14 6.25325446428572 14 5.6823125 4.49886567303384 4.49886567303384 Yes 1.26305449261571 1.18344682696616 C21H18BrN3O3 COc1cc(cc(Br)c1OC)C2C(=C(N)Oc3c2ccc4c3ccn4C)C#N UWEXMNTVVCCKMY-UHFFFAOYSA-N 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydro-7-methyl-pyrano[2,3-e]indole, 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydro-7-methylpyrrolo[2,3-h]chromene 418748 N, Y 0.843333333333333 0.343333333333333 1.01 6 5.79884375 6 5.79884375 7.32437106993674 7.32437106993674 Yes 0.791719001485555 -1.52552731993674 C21H18BrN3O4 COc1cc(cc(Br)c1OC)C2C(=C(N)Oc3c2ccc4c3ccn4CO)C#N BNVXPQZDGJVZBC-UHFFFAOYSA-N 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydro-7-(hydroxylmethyl)pyrano[2,3-e]indole 418751 Y 0.843333333333333 1.01 1.01 6 6.35709375 6 6.35709375 7.01681617160292 7.01681617160292 Yes 0.90597980544612 -0.65972242160292 C21H20BrN3O3 COc1cc(cc(Br)c1OC)C2C(=C(N)Oc3c4CCN(C)c4ccc23)C#N FKWMEXURLQIENT-UHFFFAOYSA-N 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7,8,9-tetrahydro-7-methylpyrano[2,3-e]indole 418752 Y 1.01 1.01 1.01 3 5.16134374999999 3 5.16134374999999 7.31414202678743 7.31414202678743 Yes 0.705666328476669 -2.15279827678744 C20H17BrN4O3 COc1cc(cc(Br)c1OC)C2C(=C(N)Oc3c2ccc4c3ncn4C)C#N VDQIPHZGVJIVPD-UHFFFAOYSA-N 2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydro-7-methylpyrano[2,3-e]benzimidazole 418753 N, Y 1.01 0.676666666666667 1.01 3 7.15972730654762 3 7.15972730654762 5.940791412851 5.940791412851 Yes 1.20518072576321 1.21893589369662 C21H17N3O4 COc1cc(cc2OCOc12)C3C(=C(N)Oc4c3ccc5c4ccn5C)C#N OFFMORUYNAIENL-UHFFFAOYSA-N 2-amino-3-cyano-4-(3,4-methylenedioxo-5-methoxyphenyl)-4,7-dihydro-7-methylpyrano[2,3-e]indole 418754 N, Y 1.01 0.343333333333333 1.01 3 6.55059375 3 6.55059375 7.47147979157633 7.47147979157633 Yes 0.87674649905169 -0.92088604157633 C22H21N3O4 COc1cc(cc(OC)c1OC)C2C(=C(N)Oc3c2ccc4c3ccn4C)C#N RDCFTPNPKAMYTM-UHFFFAOYSA-N 2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4,7-dihydro-7-methylpyrano[2,3-e]indole 418776 Y 1.01 1.01 1.01 3 5.08875 3 5.08875 6.71207593740537 6.71207593740537 Yes 0.758148454733829 -1.62332593740537 C19H16N4O2 COc1cncc(c1)C2C(=C(N)Oc3c2ccc4c3ccn4C)C#N ISCULTSSKZPFLB-UHFFFAOYSA-N 2-amino-3-cyano-4-(5-methoxypyridin-3-yl)-4,7-dihydro-7-methylpyrano[2,3-e]indole 424174 Y 1.01 1.01 1.01 1 7.37008779761905 1 7.37008779761905 6.24362288109525 6.24362288109525 Yes 1.18041847465429 1.1264649165238 C31H49NO9 CC(C)ON(OC1OC[C@H](O)[C@H](O)[C@@H]1O)[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2 AMPXDKZFRNJTCY-PBBJXTQHSA-N 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-5-[(propan-2-yloxy)({[(3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})amino]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one 424175 Y 1.01 1.01 1.01 1 7.37008779761905 1 7.37008779761905 6.24362288109525 6.24362288109525 Yes 1.18041847465429 1.1264649165238 C31H49NO9 CC(C)ON(OC1OC[C@H](O)[C@@H](O)[C@@H]1O)[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2 AMPXDKZFRNJTCY-PIFYGNEBSA-N 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-5-[(propan-2-yloxy)({[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy})amino]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one 424513 N, Y 0.26 0.76 0.26 4 4.40882857142857 4 5.22655357142857 5.74374890155128 5.74374890155128 Yes 0.909955093966064 -0.51719533012271 C29H40N6O4 CN(C)CCCNc1cc2C(=O)N(CCCN(C)C)C(=O)c3ccc4C(=O)N(CCCN(C)C)C(=O)c1c4c23 OPRTZQLHQJSDPA-UHFFFAOYSA-N 2,7-bis-(3-dimethylamino-propyl)-4-(3-dimethylamino-propylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424520 N, Y 0.41 0.81 0.21 5 5.52537107142857 5 5.25567857142857 5.23021628261981 5.23021628261981 Yes 1.00486830513938 0.0254622888087601 C35H52N6O4 CCN(CC)CCCNc1cc2C(=O)N(CCCN(CC)CC)C(=O)c3ccc4C(=O)N(CCCN(CC)CC)C(=O)c1c4c23 ALKSADNSLXTCLF-UHFFFAOYSA-N 2,7-bis-(3-diethylamino-propyl)-4-(3-diethylamino-propylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424522 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 6.72907440476191 3 6.72907440476191 6.53707729675788 6.53707729675788 Yes 1.02937048152991 0.19199710800403 C38H60N8O4 CCN(CC)CCNc1cc2C(=O)N(CCN(CC)CC)C(=O)c3c(NCCN(CC)CC)cc4C(=O)N(CCN(CC)CC)C(=O)c1c4c23 YBEGDKRNZRUFCT-UHFFFAOYSA-N 2,7-bis-(2-diethylamino-ethyl)-4,9-bis-(2-diethylamino-ethylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424524 Y 0.343333333333333 1.01 0.343333333333333 3 6.34360982142857 3 6.34360982142857 5.66550898533826 5.66550898533826 Yes 1.11968930555845 0.67810083609031 C32H46N6O4 CCN(CC)CCNc1cc2C(=O)N(CCN(CC)CC)C(=O)c3ccc4C(=O)N(CCN(CC)CC)C(=O)c1c4c23 GMRBFIZMFMFGRY-UHFFFAOYSA-N 2,7-bis-(2-diethylamino-ethyl)-4-(2-diethylamino-ethylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424526 N, Y 0.81 0.21 0.21 5 6.23241696428571 5 6.74220982142857 5.79132372850749 5.79132372850749 Yes 1.16419149360282 0.95088609292108 C42H60N8O4 O=C1N(CCCN2CCCC2)C(=O)c3c(NCCCN4CCCC4)cc5C(=O)N(CCCN6CCCC6)C(=O)c7c(NCCCN8CCCC8)cc1c3c57 PLQXYXMUWYIGLP-UHFFFAOYSA-N 2,7-bis-(3-pyrrolidin-1-yl-propyl)-4,9-bis-(3-pyrrolidin-1-yl-propylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424527 Y 0.343333333333333 1.01 0.343333333333333 3 5.61198898809524 3 5.61198898809524 5.17002776151372 5.17002776151372 Yes 1.085485271447 0.441961226581517 C35H46N6O4 O=C1N(CCCN2CCCC2)C(=O)c3cc(NCCCN4CCCC4)c5C(=O)N(CCCN6CCCC6)C(=O)c7ccc1c3c57 WWMSFTNXFITMIF-UHFFFAOYSA-N 2,7-bis-(3-pyrrolidin-1-yl-propyl)-4-(3-pyrrolidin-1-yl-propylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424528 N, Y 0.968333333333333 0.385 0.0516666666666667 24 6.18082142857143 24 5.79364508928571 5.66732163968679 5.78103470699396 No 1.00218133654802 0.0126103822917507 C38H52N8O4 O=C1N(CCN2CCCC2)C(=O)c3c(NCCN4CCCC4)cc5C(=O)N(CCN6CCCC6)C(=O)c7c(NCCN8CCCC8)cc1c3c57 GRRLDIMZFCFIFC-UHFFFAOYSA-N 2,7-bis(2-(pyrrolidin-1-yl)ethyl)-4,9-bis(2-(pyrrolidin-1-yl)ethylamino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone, 2,7-bis-(2-pyrrolidin-1-yl-ethyl)-4,9-bis-(2-pyrrolidin-1-yl-ethylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424531 Y 0.676666666666667 1.01 0.343333333333333 3 6.67222767857144 3 6.67222767857144 4.26958333333333 4.26958333333333 Yes 1.56273508622733 2.40264434523811 C42H60N8O8 O=C1N(CCCN2CCOCC2)C(=O)c3c(NCCCN4CCOCC4)cc5C(=O)N(CCCN6CCOCC6)C(=O)c7c(NCCCN8CCOCC8)cc1c3c57 PBXBULWQEKJFOX-UHFFFAOYSA-N 2,7-bis-(3-morpholin-4-yl-propyl)-4,9-bis-(3-morpholin-4-yl-propylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424533 N, Y 0.81 0.61 0.21 5 6.74466517857144 5 6.74466517857144 3.62323105900239 3.62323105900239 Yes 1.86150567511101 3.12143411956905 C38H52N8O8 O=C1N(CCN2CCOCC2)C(=O)c3c(NCCN4CCOCC4)cc5C(=O)N(CCN6CCOCC6)C(=O)c7c(NCCN8CCOCC8)cc1c3c57 XICPAIOEHFGYES-UHFFFAOYSA-N 2,7-bis-(2-morpholin-4-yl-ethyl)-4,9-bis-(2-morpholin-4-yl-ethylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424536 Y 0.676666666666667 1.01 0.343333333333333 3 5.80376339285714 3 5.80376339285714 5.98022051994554 5.98022051994554 Yes 0.970493207315705 -0.1764571270884 C42H60N8O4 O=C1N(CCN2CCCCC2)C(=O)c3c(NCCN4CCCCC4)cc5C(=O)N(CCN6CCCCC6)C(=O)c7c(NCCN8CCCCC8)cc1c3c57 JRQOQJGJMQCINK-UHFFFAOYSA-N 2,7-bis-(2-piperidin-1-yl-ethyl)-4,9-bis-(2-piperidin-1-yl-ethylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 424544 Y 0.676666666666667 1.01 0.343333333333333 3 7.34235044642857 3 7.34235044642857 4.66422423987151 4.66422423987151 Yes 1.57418470228413 2.67812620655706 C38H56N8O4 CN(C)CCCN1C(=O)c2cc(NCCN3CCCCC3)c4C(=O)N(CCCN(C)C)C(=O)c5cc(NCCN6CCCCC6)c(C1=O)c2c45 XXAKFNPTZCERPP-UHFFFAOYSA-N 2,7-bis-(3-dimethylamino-propyl)-4,9-bis-(2-piperidin-1-yl-ethylamino)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone 422507 Y 0.51 1.01 0.51 8 6.50876785714286 8 6.59516071428571 3.97840198421172 3.97840198421172 Yes 1.65774115849997 2.61675873007399 C29H44N2O8 CO[C@H]1C[C@H](C)Cc2cc(NC(=O)\C(=C\CC[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)cc(O)c2OC VFJOOSVDHSUNKR-DQJDZTSCSA-N reblastatin REBLASTATIN 422515 N, Y 0.51 0.76 0.51 8 7.25014787946429 8 7.48676450892857 5.0169222692702 5.0169222692702 Yes 1.49230227360442 2.46984223965837 C28H42N2O7 CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\CC[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)c2 HUXWGTSMSXMDBH-UQMARRQJSA-N carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl ester 422521 N, Y 0.565555555555556 0.676666666666667 0.565555555555556 9 6.12204216269841 9 6.55625089285715 4.83841338000553 5.36428913222232 Yes 1.22220311606154 1.19196176063483 C27H40N2O7 CO[C@H]1CC\C=C\C(=O)Nc2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(/C)\[C@@H]1OC(=O)N)c2 PSWCTDDGKOXOPF-WPNUPFKDSA-N Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-10,12,16-trimethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl ester, carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13,20-dihydroxy-8,14-dimethoxy-10,12,16-trimethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl ester 423305 N, Y 0.135 0.0516666666666667 0.176666666666667 24 6.30912152777778 24 6.27481439393939 4.88900612030611 4.88900612030611 Yes 1.28345398625652 1.38580827363328 C28H24N8O8 CC(C)[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@@H](NC(=O)c5coc(n5)c6coc(n6)c7coc1n7)C(C)C LUOLBKPMSHODHB-PMACEKPBSA-N (12S,27S)-12,27-bis(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione, HXDV HEXAOXAZOLE DIVALINE 441309 N, Y 1.01 0.843333333333333 0.676666666666667 6 7.34931937327467 6 7.34931937327467 6.30701377661028 6.30701377661028 Yes 1.16526134769672 1.04230559666439 C14H23BN4O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)O)B(O)O FNPUFSWPJDYPRV-USWWRNFRSA-N ((R)-1-((2S,3R)-3-Hydroxy-2-(pyrazine-2-carboxamido)butanamido)-3-methylbutyl)boronic Acid, [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(2-pyrazinecarbonyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 441305 N, Y 1.01 0.51 0.76 4 8.04508904779509 4 8.04338210402192 7.03176094188833 7.03176094188833 Yes 1.14386455547818 1.01162116213359 C20H27BN2O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)[C@@H](C)O)B(O)O TURMTQOERGSAFV-BVGQSLNGSA-N [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(2-naphthoyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 441263 Y 1.01 1.01 0.76 4 7.81700675047871 4 7.76863233047119 6.78995332085167 6.78995332085167 Yes 1.14413633840663 0.978679009619519 C19H26BN3O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@@H](C)O)B(O)O FJKDCVDXHQLKNK-DQYPLSBCSA-N [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(quinoline-2-carbonyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 441257 N, Y 1.01 0.76 0.76 4 7.76577374144157 4 7.67096169555056 6.95000167451284 6.95000167451284 Yes 1.10373522983191 0.720960021037717 C22H29BN2O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(cc1)c2ccccc2)[C@@H](C)O)B(O)O ONNBBCPVOWAGSI-XPGWFJOJSA-N [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenylbenzoyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 441258 N, Y 1.01 0.76 0.76 4 7.76577374144157 4 7.67096169555056 6.83372884862357 6.83372884862357 Yes 1.12251478884703 0.837232846926987 C22H29BN2O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(c1)c2ccccc2)[C@@H](C)O)B(O)O MEQCWJHKGFDFBD-XPGWFJOJSA-N [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenylbenzoyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 441255 N, Y 0.418163265306123 0.458979591836735 0.561020408163265 49 6.04187097947229 49 5.65077589596966 4.86468752749123 4.81606041212111 Yes 1.17331914727393 0.834715483848552 C21H28BN3O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(n1)c2ccccc2)[C@@H](C)O)B(O)O SJFBTAPEPRWNKH-CCKFTAQKSA-N (R)-1-((2S,3R)-3-hydroxy-2-(6-phenylpicolinamido)butanamido)-3-methylbutylboronic acid, Delanzomib, [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]-1-oxobutyl]amino]-3-methylbutyl]boronic acid DELANZOMIB 441205 N, Y 1.01 0.51 0.76 4 8.04508904779509 4 8.04338210402192 6.96855867764806 6.96855867764806 Yes 1.15423898629445 1.07482342637386 C21H28BN3O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(ccn1)c2ccccc2)[C@@H](C)O)B(O)O RQIYSPZZAAQNSU-CCKFTAQKSA-N [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(4-phenyl-pyridine-2-carbonyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 441870 N, Y 1.01 0.676666666666667 0.676666666666667 3 7.14616585035559 3 7.14616585035559 6.09996150734717 6.09996150734717 Yes 1.17150999096442 1.04620434300842 C21H28BN3O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ncccc1c2ccccc2)[C@@H](C)O)B(O)O KLSAWSOOMFSBKR-JLSDUUJJSA-N [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(3-phenyl-pyridine-2-carbonyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 441871 N, Y 1.01 0.51 0.76 4 8.04508904779509 4 8.04338210402192 6.96855867764806 6.96855867764806 Yes 1.15423898629445 1.07482342637386 C20H27BN4O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnc(cn1)c2ccccc2)[C@@H](C)O)B(O)O MQIANJOGERXZOL-BVGQSLNGSA-N [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-phenyl-pyrazine-2-carbonyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 441868 N, Y 1.01 0.76 0.76 4 8.04508904779509 4 8.04338210402192 6.87832049354272 6.87832049354272 Yes 1.169381698857 1.1650616104792 C20H27BN4O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cncc(n1)c2ccccc2)[C@@H](C)O)B(O)O ZTUUBHDWXUYLIL-BVGQSLNGSA-N [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenyl-pyrazine-2-carbonyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 441106 N, Y 1.01 0.76 0.76 4 8.09632205683223 4 8.14105273894255 6.7016706586482 6.7016706586482 Yes 1.21477959058416 1.43938208029435 C19H26BN3O5S CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1csc(n1)c2ccccc2)[C@@H](C)O)B(O)O MPCHXQPSGOAPFX-KCXAZCMYSA-N [(1R)-1-[[(2S,3R)-3-hydroxy-2-[(2-phenyl-thiazole-4-carbonyl)amino]-1-oxobutyl]amino]-3-methylbutyl] boronic acid 437020 N, Y 0.661515151515152 0.903939393939394 0.434242424242424 66 7.51364285714286 66 7.51364285714286 5.43862125893991 5.43862125893991 Yes 5.45505039438698 1.38153449181483 2.07502159820295 C24H27NO4 COc1cc2c3C[C@H]4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC SSEUDFYBEOIWGF-CQSZACIVSA-N (-)-(R)-13a-alpha-tylophorine, (R)-(-)-Tylophorine, (R)-2,3,6,7-tetramethoxy-9,10,11,12,12a,13-hexahydro-9a-aza-cyclopenta[b]triphenylene, (R)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline, (R)-Tylophorine, (R)-tylophorine, GNF-Pf-838, R-(-)-tylophorine, Tylophorine, tylophorine TYLOPHORINE 436978 Y 0.581428571428571 1.01 0.867142857142857 7 7.81465816326531 7 7.62012142857143 8.2352371066736 8.2352371066736 Yes 0.925306864862009 -0.615115678102171 C24H27NO3 COc1ccc2c3CN4CCCCC4Cc3c5cc(OC)c(OC)cc5c2c1 RSHYSOGXGSUUIJ-UHFFFAOYSA-N rac-3,6,7-trimethoxy-9,10,11,12,13,14-hexahydro-9aH-13a-aza-benzo[b]triphenylene 437562 Y 0.635 1.01 0.6975 16 6.8009880952381 16 6.8009880952381 7.65405233795829 7.65405233795829 Yes 7.576 0.8885473726787 -0.85306424272019 C40H48N6O9 COc1ccc(C[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)cc5)c4)cc1 VXVGFMUNENQGFW-LZQLRFBTSA-N (1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone, deoxybouvardin DEOXYBOUVARDIN 442073 N, Y 0.51 0.843333333333333 0.176666666666667 6 5.42056305803571 6 5.42056305803572 4.19961057372652 4.19961057372652 Yes 1.29072992909097 1.2209524843092 C21H27NO2 COc1cc2[C@H]3CC[C@]4(C)[C@@H](CC#N)CC[C@H]4[C@@H]3CCc2cc1O IREYAXGVVPKEAX-NNKXXINSSA-N 2-Ethyl-17beta-nitromethyl-3-O-sulfamoylestra-1,3,5(10)-triene, 2-methoxy-17-cyanomethylestra-1,3,5(10)-trien-3-ol 436478 N, Y 0.51 0.51 0.51 2 5.563125 2 5.1765 4.02539915980585 3.59609024941992 Yes 1.43948000215929 1.58040975058008 C22H22N4O4S CNC(=O)C(NC(=O)OC)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3 MPYSWQNVJQKEJI-UHFFFAOYSA-N {[4-(2-amino-5-thiophen-2-yl-phenylcarbamoyl)-phenyl]-methylcarbamoyl-methyl}-carbamic acid methyl ester 425245 Y 1.01 1.01 0.676666666666667 6 7.22321875000001 6 7.22321875000001 6.80435438665778 6.80435438665778 Yes 7.17908997899444 1.06155828158562 0.418864363342229 C50H80N8O12 CC[C@H](C)[C@@H]1OC(=O)C(C)C(CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)CNC1=O KDZUJZSBNBCYEK-GUUFVNIRSA-N majusculamide C MAJUSCULAMIDE C 425140 Y Y 0.424893617021277 1.01 0.212127659574468 94 6.69466555851064 94 potent 6.353875 6.17864285714286 5.21580077279654 4.87073015851287 Yes 1.26852497594104 1.30791269862999 C31H56N2O8 CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)C)C(=O)NC1 NKASPYGDXVCCTA-HADZOMMTSA-N Bengamide A, SID486580, bengamide A BENGAMIDE A 424985 N, Y 0.76 0.76 1.01 4 8.004078125 4 7.89497916666667 5.00140985780293 4.4286321683034 Yes 1.7827127805223 3.46634699836327 C22H22O7 COc1cc(cc(OC)c1OC)[C@@H]2[C@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24 ZGLXUQQMLLIKAN-QTJFZDIUSA-N (1S,2S,3R)-(+)-isopicrodeoxypodophyllotoxin, (5S)-deoxypicropodophyllin, isopicrodeoxypodophyllotoxin ISOPICRODEOXYPODOPHYLLOTOXIN 429443 N, Y 0.184603174603175 0.81952380952381 0.0576190476190476 63 6.71701798469388 63 5.36051875 4.65348831527612 4.65348831527612 No 1.15193557753286 0.70703043472388 C30H50O7 C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OOC6(CCCCC6)OO5 RTWNKQFFFDFKAO-NNXBZSHVSA-N 5beta-cholan-7alpha,12alpha,24-triol-3-spiro-6'-(1',2',4',5'-tetraoxacyclohexane)-3'-spirocyclohexane 425674 N, Y 0.951176470588235 0.892352941176471 0.951176470588235 17 5.47228308823529 17 5.5070625 4.48345221558574 4.30091463333631 Yes 1.28043985279663 1.20614786666369 C30H46O7 CC(C)(O)CCC(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ITMUUFDDBRYVNJ-PKICRVPOSA-N 23,24-dihydrocucurbitacin D 445910 N, Y 0.483684210526316 0.936315789473684 0.799473684210526 95 6.00609602443609 95 5.92368660714286 5.98498793522616 5.98556006018621 Yes 6.05726947402094 0.989662879927492 -0.0618734530433516 C32H46O8 CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C IXQKXEUSCPEQRD-QATBOUOLSA-N Cucurbitacin B, SID22401399, cucurbitacin B CUCURBITACIN B 566971 Y 0.964545454545455 1.01 0.828181818181818 22 5.95019318181818 22 6.02562291666667 5.35088569087326 5.48356954010327 Yes 1.09885046092681 0.542053376563397 C32H48O8 CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C QZJJDOYZVRUEDY-NRNCYQGDSA-N 23,24-dihydrocucurbitacin B, dihydrocucurbitacin B 23,24-DIHYDROCUCURBITACIN B 425583 Y 0.76 1.01 0.76 4 5.701890625 4 5.701890625 4.75209841995419 4.75209841995419 Yes 4.06135339624232 1.19986795750223 0.949792205045811 C32H46O8 CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C XZBVNQWNPRMHRH-LAMASETHSA-N (R)-6-((8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate, 22,23-dihydrocucurbitacin E 425087 N, Y 0.152857142857143 0.295714285714286 0.152857142857143 7 4.60444396365407 7 5.42503293650794 5.42547206302126 5.42547206302126 Yes 0.999919062063499 -0.000439126513324339 C46H71BrN10O13 CCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)c(Br)c2)N(C)C(=O)[C@H]([C@@H](C)CC)N3[C@H](O)CC[C@H](NC(=O)[C@H](CCCNC(=O)N)NC1=O)C3=O)C(C)C XFQCUAOQRAZAJB-APLIVAFESA-N symplocamide A SYMPLOCAMIDE A 436393 N, Y 0.676666666666667 0.51 0.0933333333333333 12 5.17470052083333 12 5.34318402777778 3.49966512698553 3.58246327712191 Yes 1.49148326569042 1.76072075065587 C21H24N8O2 Nc1ccccc1NC(=O)c2ccc(CNc3nc(N)nc(n3)N4CCOCC4)cc2 OAYMDQYASRZPRZ-UHFFFAOYSA-N 4-((4-amino-6-morpholino-1,3,5-triazin-2-ylamino)methyl)-N-(2-aminophenyl)benzamide 438711 Y 1.01 1.01 0.51 2 6.76777976190476 2 6.76777976190476 4.59957399481472 4.59957399481472 Yes 1.47139273539992 2.16820576709004 C38H54N6O8S2 CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C)c2C(=O)c3ccccc3C(=O)c12 ZQYDFBSKVDYAMJ-VSGBNLITSA-N (R,R)-1,4-bis[2-(2-tert-butoxycarbonylamino-4-methylsulfanyl-butyrylamino)ethylamino]-9,10-anthracenedione 438437 N, Y 0.61 0.81 0.41 5 6.32399683333551 5 6.32399683333551 5.25080793551237 5.25080793551237 Yes 5.0679495965368 1.20438547953067 1.07318889782314 C62H66N6O10 CC(C)(C)OC[C@H](NC(=O)OCC1c2ccccc2c3ccccc13)C(=O)NCCNc4ccc(NCCNC(=O)[C@H](COC(C)(C)C)NC(=O)OCC5c6ccccc6c7ccccc57)c8C(=O)c9ccccc9C(=O)c48 JZGRNAPMALRBIX-XWQGWOARSA-N (S,S)-1,4-bis[2-[3-tert-butoxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-propionylamino]ethylamino]-9,10-anthracenedione 439095 N, Y 1.01 0.152857142857143 0.581428571428571 7 5.98254375 7 5.98254375 5.22966417469318 5.22966417469318 Yes 5.06923691615599 1.14396327377006 0.75287957530682 C32H46N6O6 CC(C)(C)OC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)COC(C)(C)C)c2C(=O)c3ccccc3C(=O)c12 NZDIJXOFSTYGSD-VXKWHMMOSA-N (S,S)-1,4-bis[2-(2-amino-3-tert-butoxy-propionylamino)ethylamino]-9,10-anthracenedione 439002 N, Y 1.01 0.76 0.26 4 6.24350297619048 4 6.24350297619048 5.11314783237967 5.11314783237967 Yes 5.62581433022833 1.22106834788791 1.13035514381081 C44H54N6O6 CC(C)(C)Oc1ccc(C[C@H](N)C(=O)NCCNc2ccc(NCCNC(=O)[C@@H](N)Cc3ccc(OC(C)(C)C)cc3)c4C(=O)c5ccccc5C(=O)c24)cc1 IRLNKPAAVYQFHZ-HEVIKAOCSA-N (S,S)-1,4-bis[2-[2-amino-3-(4-tert-butoxyphenyl)-propionylamino]ethylamino]-9,10-anthracenedione 438960 Y 1.01 1.01 0.26 4 5.8151375 4 5.8151375 4.64178609412428 4.64178609412428 Yes 5.21154696848039 1.25278015446705 1.17335140587572 C36H38N6O6 N[C@@H](Cc1ccc(O)cc1)C(=O)NCCNc2ccc(NCCNC(=O)[C@@H](N)Cc3ccc(O)cc3)c4C(=O)c5ccccc5C(=O)c24 GFQUCTRRFSKMTR-NSOVKSMOSA-N (S,S)-1,4-bis[2-[2-amino-3-(4-hydroxyphenyl)-propionylamino]ethylamino]-9,10-anthracenedione 438440 N, Y 1.01 0.76 0.76 8 4.45812667410714 8 6.33582589285715 3.76602275697646 3.76602275697646 Yes 1.68236527013019 2.56980313588069 C28H38N6O6S2 CSCC[C@H](N)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H](N)CCSC)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 ZCXAWHROKRWMPY-HOTGVXAUSA-N (S,S)-1,4-bis[2-(2-amino-4-methylsulfanyl-butyrylamino)ethylamino]-5,8-dihydroxy-9,10-anthracenedione 439003 N, Y 0.51 0.76 0.26 4 7.22766461154154 4 7.22766461154154 5.77618059498651 5.77618059498651 Yes 5.70997207586166 1.25128785235954 1.45148401655503 C50H76N8O14 CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNc1ccc(NCCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 RVEYAMBZJSDMSR-ACHIHNKUSA-N (S,S)-1,4-bis[2-[2,6-bis(tert-butoxycarbonylamino)-hexanoylamino]ethylamino]-5,8-dihydroxy-9,10-anthracenedione 437368 N, Y 0.0869230769230769 0.163846153846154 0.0869230769230769 13 5.16835807005495 13 5.81777217261905 6.23363938380905 6.7429972140597 Yes 0.8627872721775 -0.925225041440651 C24H27ClN8O2 CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 BZUIGXZUUGQBLL-UHFFFAOYSA-N N-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-3-(2-(4-methylpiperazin-1-yl)ethoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 441334 N, Y 1.01 0.51 0.76 4 7.77940401785714 4 7.33294642857143 4.86581026969663 4.86581026969663 Yes 1.50703501002488 2.4671361588748 C26H39NO5S C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)CCC(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C XDQKQYSCUFUHHC-UKMVELPCSA-N (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12-tetramethyl-3-(1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione 3-DEOXY-EPO A 441287 Y 1.01 1.01 0.76 4 6.97324441964286 4 6.72565848214286 5.63053557598591 5.63053557598591 Yes 1.19449711157632 1.09512290615695 C26H37NO5S C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)\C=C\C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C RVTOFYCXIURCAT-GIWPDUBHSA-N (1S,3S,10R,11S,12S,16R)-11-hydroxy-8,8,10,12-tetramethyl-3-(1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-4,17-dioxa-bicyclo[14.1.0]heptadec-6-ene-5,9-dione 3-DEOXY-2,3-DIDEHYDRO-EPO A 436187 N, Y 1.01 0.51 1.01 2 5.2795625 2 5.2795625 5.37318639970353 5.37318639970353 Yes 0.982575720859284 -0.0936238997035304 C21H19ClN6O6S COC(CN(c1ccccc1CO)S(=O)(=O)c2ccccc2[N+](=O)[O-])n3cnc4c(Cl)ncnc34 DGISPCDHSUKQHC-UHFFFAOYSA-N N-(2-(6-chloro-9H-purin-9-yl)-2-methoxyethyl)-N-(2-(hydroxymethyl)phenyl)-2-nitrobenzenesulfonamide, N-[2-(3-chloro-3,9-dihydro-2H-purin-7-yl)-2-methoxy-ethyl]-N-(2-hydroxymethyl-phenyl)-2-nitro-benzenesulfonamide 435230 N, Y 1.01 0.81 1.01 5 5.89887797619048 5 5.89887797619048 6.12186278821382 6.12186278821382 Yes 0.963575659935952 -0.22298481202334 C51H57N11O10 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCOc7cc8N=C[C@@H]9CCCN9C(=O)c8cc7OC)cn6C)cn5C)cn4C JJOIYPSAOWJECO-HEVIKAOCSA-N AT-235 440873 N, Y 0.135 0.135 0.26 8 5.53143024553572 8 7.87857142857143 4.39023604395114 4.39023604395114 Yes 1.79456670431799 3.48833538462029 C21H26FN5O6S CN(C)S(=O)(=O)CC(=O)N(C)[C@H]1CCCN2C(=O)C(=C(N=C12)C(=O)NCc3ccc(F)cc3)O UAKGCWPAZQCGTD-HNNXBMFYSA-N (S)-9-[{[(dimethylamino)sulfonyl]acetyl}(methyl)amino]-N-(4-fluorobenzyl)-3-hydroxy-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine-2-carboxamide 441157 N, Y 0.135 0.135 0.26 8 7.81902734375 8 8.82115625 4.30856281178453 4.30856281178453 Yes 2.04735468306807 4.51259343821547 C22H29FN6O5S CN([C@H]1CCCN2C(=O)C(=C(N=C12)C(=O)NCc3ccc(F)cc3)O)S(=O)(=O)N4CCN(C)CC4 YLIYNHWYALYMOQ-KRWDZBQOSA-N (S)-N-(4-fluorobenzyl)-3-hydroxy-9-{methyl[(4-methylpiperazin-1-yl)sulfonyl]amino}-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine-2-carboxamide 441075 N, Y 0.0933333333333333 0.0933333333333333 0.176666666666667 12 5.15994544778139 12 6.83673823051948 4.95229715158323 4.95229715158323 Yes 1.38051857981377 1.88444107893625 C21H24FN5O5 CN(C)C(=O)C(=O)N(C)[C@H]1CCCN2C(=O)C(=C(N=C12)C(=O)NCc3ccc(F)cc3)O ZQDWKAJNPJBABY-AWEZNQCLSA-N (S)-N1-((9S)2-{[(4-fluorobenzyl)amino]carbonyl}-3-hydroxy-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-9-yl)-N1,N2,N2-trimethylethanediamide 436768 N, Y 0.51 0.51 0.51 2 5.14596875 2 5.14596875 5.96290513442888 5.96290513442888 Yes 0.862996917440122 -0.81693638442888 C23H24F2N8O2 CC(C)c1c(cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12)c5oc(nn5)N(C)C DQBDGBGYLBNZBT-UHFFFAOYSA-N N-cyclopropyl-5-(6-(5-(dimethylamino)-1,3,4-oxadiazol-2-yl)-5-isopropylpyrrolo[1,2-f][1,2,4]triazin-4-ylamino)-2,4-difluorobenzamide 436488 Y 0.51 1.01 0.51 2 5.57102455357143 2 5.57102455357143 5.71355997007123 5.71355997007123 Yes 0.975053133729859 -0.1425354164998 C26H29F2N9O2 CC(C)c1c(cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12)c5oc(nn5)N6CCN(C)CC6 IHOOKNMBJBLZPJ-UHFFFAOYSA-N N-cyclopropyl-2,4-difluoro-5-(5-isopropyl-6-(5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazol-2-yl)pyrrolo[1,2-f][1,2,4]triazin-4-ylamino)benzamide 430520 N, Y 0.737272727272727 0.464545454545455 0.737272727272727 11 4.98778016774892 11 4.98778016774892 5.37367760209949 5.37367760209949 Yes 0.928187460632212 -0.385897434350571 C40H46Cl2N6O2 COc1ccc2nc3cc(Cl)ccc3c(NCCCCNCCCCCNCCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)c2c1 LMZVDHOLDQZDAE-UHFFFAOYSA-N 6-chloro-N-(4-(5-(3-(6-chloro-2-methoxyacridin-9-ylamino)propylamino)pentylamino)butyl)-2-methoxyacridin-9-amine 430507 N, Y 0.81 0.31 0.81 10 6.49302113095238 10 6.49302113095238 5.40022459148179 5.40022459148179 Yes 1.20236131311915 1.09279653947059 C38H41Cl2N5O2 CCCN(CCCCNc1c2ccc(Cl)cc2nc3ccc(OC)cc13)CCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46 LIPNLLAVCDRLGB-UHFFFAOYSA-N 6-chloro-N-(4-((3-(6-chloro-2-methoxyacridin-9-ylamino)propyl)(propyl)amino)butyl)-2-methoxyacridin-9-amine 433978 N, Y 0.26 0.26 0.26 4 4.70398883928572 4 4.95000595238095 5.19205677014465 4.77436389000765 Yes 1.03678857883893 0.175642062373304 C26H27N3O8 COCCOCCOc1cc2Nc3cc(ccc3C(=O)Nc2cc1OC)c4ccc(c(OC)c4)[N+](=O)[O-] NEBGXTLUPGUEBC-UHFFFAOYSA-N 8-methoxy-7-[2-(2-methoxy-ethoxy)-ethoxy]-3-(3-methoxy-4-nitro-phenyl)-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11-one 434716 N, Y 0.26 0.26 0.26 4 5.60344419642857 4 5.34386011904762 4.78935419424277 4.49916401544457 Yes 1.18774512347259 0.844696103603054 C27H22N4O6 COc1cc2NC(=O)c3ccc(cc3Nc2cc1OCc4ccncc4)c5ccc(c(OC)c5)[N+](=O)[O-] WEMZQAXRSYMMKL-UHFFFAOYSA-N 8-methoxy-3-(3-methoxy-4-nitro-phenyl)-7-(pyridin-4-ylmethoxy)-5,10-dihydro-dibenzo[b,e][1,4]diazepin-11-one 434532 N, Y 0.26 0.26 0.26 4 5.49801674107143 4 5.62563392857143 4.92443488031614 4.64095876613528 Yes 1.2121706337107 0.984675162436149 C25H23N3O7 COC(=O)CCc1cc2Nc3cc(ccc3C(=O)Nc2cc1OC)c4ccc(c(OC)c4)[N+](=O)[O-] YSIGYOAWMHUBHA-UHFFFAOYSA-N 3-[8-methoxy-3-(3-methoxy-4-nitro-phenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-7-yl]-propionic acid methyl ester 429967 N, Y 0.581428571428571 0.867142857142857 0.724285714285714 7 4.65958928571429 7 5.00271428571428 4.63471603657869 4.63471603657869 Yes 1.07940038747384 0.36799824913559 C24H27N5O2 COc1ccc2c(c1)\C(=N/OCCCN)\c3c2c(nc4ccccc34)N5CCNCC5 CIMPYBVIDZNFKW-WEMUOSSPSA-N 9-Methoxy-6-(piperazin-1-yl)-11H-indeno[1,2-c]quinolin-11-one O-3-aminopropyl oxime, 9-methoxy-6-(piperazin-1-yl)-11H-indeno[1,2-c]quinolin-11-one O-3-aminopropyl oxime 430942 N, Y 0.51 0.26 0.51 8 4.93135 8 4.93135 5.71419246031746 5.71419246031746 Yes 5.71142857142857 0.863000333686001 -0.782842460317461 C16H10Br3NO2 Brc1cccc(CCN2C(=O)C(=O)c3cc(Br)cc(Br)c23)c1 PHECJVIUUPDKJL-UHFFFAOYSA-N 5,7-dibromo-1-(3-bromophenethyl)indoline-2,3-dione, 5,7-dibromo-1-[2-(3-bromophenyl)ethyl]-1H-indole-2,3-dione 433393 N, Y 1.01 0.565555555555556 0.232222222222222 9 6.52729017857143 9 6.52729017857143 4.56654256588964 4.56654256588964 Yes 4.39666666666667 1.4293724594462 1.96074761268179 C39H62O13 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O SOSXYUIKBSZONB-QJGZAIRXSA-N diosgenyl beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranoside 433331 N, Y 0.876666666666667 0.676666666666667 0.143333333333333 15 6.52729017857143 15 6.52729017857143 4.57584413462312 4.57584413462312 Yes 4.62666666666667 1.42646689584173 1.95144604394831 C39H62O13 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O SOSXYUIKBSZONB-HDXAYWPOSA-N diosgenyl alpha-D-mannopyranosyl-(1->2)-beta-D-glucopyranoside 430451 N, Y 0.635 0.135 0.1975 16 6.221374609375 16 5.9073625 4.11097870609473 3.77740436542784 Yes 1.56386818262464 2.12995813457216 C40H68O11 CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@H]4CC[C@](C)(O4)[C@@H]5O[C@H](C[C@@H]5C)[C@H]6O[C@@](O)(CO)[C@H](C)C[C@@H]6C)[C@@H]1C DANUORFCFTYTSZ-SJSJOXFOSA-N Nigericin, nigericin NIGERICIN 430047 Y N, Y 0.0531034482758621 0.964741379310345 0.251379310344828 464 5.16149380387931 464 mild 5.33175 5.32969842980296 2.00768720029036 2.00251752707333 No 2 2.66149901698603 3.32718090272963 C17H11ClN2O Clc1[nH]c2ccccc2c1\C=C/3\C(=O)Nc4ccccc34 QJKBRWSJWQVKLY-UKTHLTGXSA-N 3-(2-chloro-3-indolylmethylene)-1,3-dihydroindol-2-one, Cdk1_Inhibitor, SID535284 441524 N, Y 1.01 0.51 0.343333333333333 6 6.31750297619048 6 6.31750297619048 7.80454764269336 7.80454764269336 Yes 0.809464336104725 -1.48704466650288 C43H65N5O10S CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(=O)C)c2nc(cs2)C(=O)N[C@H](C[C@H](C)C(=O)O)Cc3ccc(O)cc3)C(C)C IBEDDHUHZBDXGB-AHVLMTIQSA-N (2S,4R)-4-(2-((1R,3R)-1-acetoxy-4-methyl-3-((2S,3R)-3-methyl-N-((3-methylbutanoyloxy)methyl)-2-((R)-1-methylpiperidine-6-carboxamido)pentanamido)pentyl)thiazole-4-carboxamido)-5-(4-hydroxyphenyl)-2-methylpentanoic acid, Tubulysin A TUBULYSIN A 494498 N, Y 1.01 0.438571428571429 0.581428571428571 7 6.31750297619048 7 6.31750297619048 9.01652052760592 9.01652052760592 Yes 10.7241351120575 0.700658636205414 -2.69901755141544 C43H65N5O9S CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(=O)C)c2nc(cs2)C(=O)N[C@H](C[C@H](C)C(=O)O)Cc3ccccc3)C(C)C SAJNCFZAPSBQTQ-HZZFHOQESA-N (2S,4R)-4-(2-((1R,3R)-1-acetoxy-4-methyl-3-((2S,3R)-3-methyl-N-((3-methylbutanoyloxy)methyl)-2-((R)-1-methylpiperidine-6-carboxamido)pentanamido)pentyl)thiazole-4-carboxamido)-2-methyl-5-phenylpentanoic acid, Tubulysin D, tubulysin D TUBULYSIN D 433345 Y N, Y 0.362941176470588 0.495294117647059 0.157058823529412 68 5.55455411305147 68 potent 6.806875 6.7922265625 2.00010029134618 2.00010029134618 Yes 2 3.39594298940302 4.79212627115382 C15H15Br2NO4 CCOC(=O)c1[nH]c(Br)c(c1Br)c2ccc(OC)c(OC)c2 OMASOAOYMQBFGC-UHFFFAOYSA-N 3,5-dibromo-4-(3,4-dimethoxyphenyl)-1H-pyrrole-2-carboxylic acid ethyl ester, 3,5-dibromo-4-(3,4-dimethoxyphenyl)-1H-pyrrole-2-carboxylic acid ethylester, SID510038, ethyl 3,5-dibromo-4-(3,4-dimethoxyphenyl)-1H-pyrrole-2-carboxylate 433055 Y 1.01 1.01 1.01 2 5.7570625 2 5.7570625 4.36007167876526 4.36007167876526 Yes 1.32040547132252 1.39699082123474 C22H25NO6S COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CS TYDIWMTWTXFWSY-UHFFFAOYSA-N 2-mercapto-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-acetamide 436063 N, Y 0.176666666666667 0.843333333333333 0.176666666666667 6 5.03717361111111 6 5.17165 5.29097012366927 5.29097012366927 Yes 0.977448346734092 -0.11932012366927 C21H20Cl2N2O7 OC1O[C@H](COC(=O)c2nn(Cc3cc(Cl)cc(Cl)c3)c4ccccc24)[C@H](O)[C@H](O)[C@H]1O TUTIZQJRDZQKND-UNVSAEOCSA-N ((2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-tetrahydro-2H-pyran-2-yl)methyl 1-(3,5-dichlorobenzyl)-1H-indazole-3-carboxylate 425224 Y 0.41 1.01 0.61 5 7.2235 5 7.2235 4.18021406880406 4.18021406880406 Yes 4.01 1.72802155131414 3.04328593119594 C48H76O22 COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O QCEJNSUFOBLNLD-MTJZKYCXSA-N (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aS,12bR,13R,14bS)-2-methyl 4a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl) 10-((2S,3R,4R,5R)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-11,13-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate 425225 Y 0.41 1.01 0.61 5 7.2235 5 7.2235 4.18021406880406 4.18021406880406 Yes 4.00788851221305 1.72802155131414 3.04328593119594 C49H78O22 CO[C@@H]1C=C2[C@@H]3C[C@](C)(CC[C@@]3(CC[C@@]2(C)[C@]4(C)CC[C@H]5[C@](C)(CO)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)C[C@]5(C)[C@@H]14)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)OC IKEWLGVYXICOOS-CZPXETBFSA-N (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aS,12bR,13R,14bS)-2-methyl 4a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl) 10-((2S,3R,4R,5R)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-11-hydroxy-9-(hydroxymethyl)-13-methoxy-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate 425153 N, Y 1.01 0.51 0.51 6 5.26992708333333 6 5.3030625 4.02968006306223 3.88404701956395 Yes 3.99567862621736 1.36534456799531 1.41901548043605 C48H74O21 COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC(=O)[C@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O ODARBAYTGJLCBX-WOSKTBFYSA-N (2S,4aR,6aS,6bR,8aR,9R,10R,12aR,12bR,14bS)-2-methyl 4a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl) 10-((2S,3R,4R,5R)-3,4-dihydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-11-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate 425116 N, Y 1.01 0.61 0.61 5 5.2633 5 5.2633 4.40427435854709 4.40427435854709 Yes 3.99567862621736 1.19504362615055 0.85902564145291 C48H76O21 COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O UQCUBQIHIKJPHI-RBWKBEDESA-N (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-2-methyl 4a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl) 10-((2S,3R,4R,5R)-3,4-dihydroxy-5-((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate 425040 Y 0.41 1.01 0.61 5 7.2235 5 7.2235 4.17942124470612 4.17942124470612 Yes 4.00682870360825 1.72834935199453 3.04407875529388 C48H74O22 COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[C@@H](OC7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O DTFZRJDDQMLMNU-OPJOLPNKSA-N (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aS,12bR,14bS)-2-methyl 4a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl) 10-((2S,3R,4R,5R)-3,4-dihydroxy-5-((3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate 425416 Y 0.61 1.01 0.21 5 7.62071279761905 5 7.62071279761905 4.78983308639822 4.78983308639822 Yes 1.59101844681388 2.83087971122083 C32H38O10 CC(C)C(=O)O[C@H]1[C@H](O)[C@@H]2[C@@]3(C)C=CC(=O)[C@]4(C)CO[C@@](OC(=O)C)([C@H]34)C(=O)[C@@]2(C)[C@@]56O[C@@H]5C[C@@H](c7cocc7)[C@]16C JIUKIVAGRWWTFK-WYJUJRFNSA-N malleastrone A MALLEASTRONE A 425249 Y 0.724285714285714 1.01 0.867142857142857 7 5.23645535714286 7 5.23645535714286 8.60454202884419 8.60454202884419 Yes 10.4472038402414 0.608568746551436 -3.36808667170133 C54H74N2O11 C[C@H]1[C@H]2CC=C3[C@@H]4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](CC[C@@H]9[C@@H]8C[C@@H](O)[C@@]%10(C)C9=C[C@@H]%11O[C@]%12(O[C@](C)(CO)C[C@H]%12O)[C@@H](C)[C@]%10%11O)Cc7nc6C[C@]5(C)[C@@]4(O)CC(=O)[C@]23CO[C@@]1%13OC(C)(C)C[C@H]%13O BVGDPXVMSLWVOD-POFLQVPRSA-N cephalostatin 2 CEPHALOSTATIN 2 425342 Y 0.724285714285714 1.01 0.867142857142857 7 5.23645535714286 7 5.23645535714286 8.4395672098149 8.4395672098149 Yes 9.97345839747041 0.62046491567163 -3.20311185267204 C55H76N2O11 C[C@H]1[C@@H](O)[C@]2(OC[C@@]34[C@H](CC=C3[C@@H]5CC[C@H]6Cc7nc8C[C@@]9(C)[C@@H](CC[C@@H]%10[C@@H]9C[C@@H](O)[C@@]%11(C)C%10=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%11%12O)Cc8nc7C[C@]6(C)[C@@]5(O)CC4=O)[C@@H]2C)OC1(C)C RRIQAWNFJSPGFF-IATHBUGBSA-N cephalostatin 3 CEPHALOSTATIN 3 425310 Y 0.724285714285714 1.01 0.867142857142857 7 5.71666517857143 7 5.71666517857143 6.3689977206228 6.3689977206228 Yes 7.47737446984151 0.897576891896331 -0.652332542051369 C54H74N2O12 C[C@H]1[C@H]2C[C@H]3O[C@]34[C@@H]5CC[C@H]6Cc7nc8C[C@@]9(C)[C@@H](CC[C@@H]%10[C@@H]9C[C@@H](O)[C@@]%11(C)C%10=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%11%12O)Cc8nc7C[C@]6(C)[C@@]5(O)CC(=O)[C@]24CO[C@@]1%14OC(C)(C)C[C@H]%14O SEQUCTGXHCVPLA-NJFSKYJNSA-N cephalostatin 4 CEPHALOSTATIN 4 483219 Y 0.724285714285714 1.01 0.867142857142857 7 5.23645535714286 7 5.23645535714286 8.54381610552418 8.54381610552418 Yes 8.64452501603921 0.612894202364342 -3.30736074838132 C55H76N2O12 CO[C@H]1c2nc3C[C@@H]4CC[C@H]5C6=CC[C@@H]7[C@H](C)[C@@]8(OC[C@]67C(=O)C[C@]5(O)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](C[C@@H](O)[C@@]%11(C)C%10=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%11%12O)[C@@]19C)OC(C)(C)C[C@H]8O MSXVESDTBCFMQK-OMBRQITQSA-N cephalostatin 10 CEPHALOSTATIN 10 424979 N, Y 0.724285714285714 0.438571428571429 0.867142857142857 7 6.66546875 7 6.66546875 7.56927043469576 7.56927043469576 Yes 7.96543269582018 0.880595931603534 -0.90380168469576 C55H76N2O11 CO[C@H]1c2nc3C[C@@H]4CC[C@@H]5[C@H](C[C@@H](O)[C@@]6(C)C5=C[C@@H]7O[C@]8(O[C@](C)(CO)C[C@H]8O)[C@@H](C)[C@]67O)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](CC(=O)[C@]%11%12CO[C@]%13(OC(C)(C)C[C@H]%13O)[C@H](C)[C@H]%11CC=C%10%12)[C@@]19C HJTADJIVGZRTHF-KAEMZFDESA-N cephalostatin 11 CEPHALOSTATIN 11 425475 N, Y 0.724285714285714 0.438571428571429 0.867142857142857 7 5.38625 7 5.38625 6.57228621562902 6.57228621562902 Yes 7.25766466275977 0.819539780113562 -1.18603621562902 C54H72N2O12 C[C@@H]1[C@H]2C[C@@H]3O[C@@]34[C@]5(O)CC[C@H]6Cc7nc8C[C@@]9(C)[C@@H](CC[C@@H]%10[C@@H]9C[C@@H](O)[C@@]%11(C)C%10=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%11%12O)Cc8nc7C[C@]6(C)C5=CC(=O)[C@]24CO[C@]1%14OC(C)(C)C[C@H]%14O HDXIKQGPMMNJIT-OXWLBRLASA-N cephalostatin 14 CEPHALOSTATIN 14 425409 Y 0.724285714285714 1.01 0.867142857142857 7 5.23645535714286 7 5.23645535714286 8.68206027311669 8.68206027311669 Yes 8.93847400217549 0.603135107614621 -3.44560491597383 C54H74N2O11 C[C@@H]1[C@H]2CC=C3[C@H]4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](CC[C@@H]9[C@@H]8C[C@@H](O)[C@@]%10(C)C9=C[C@@H]%11O[C@]%12(O[C@](C)(CO)C[C@H]%12O)[C@@H](C)[C@]%10%11O)Cc7nc6C[C@]5(C)[C@@]4(O)CC(=O)[C@]23CO[C@]1%13OC(C)(C)C[C@H]%13O BVGDPXVMSLWVOD-ZSWUGTRRSA-N cephalostatin 17 CEPHALOSTATIN 17 482680 Y 0.724285714285714 1.01 0.867142857142857 7 6.66546875 7 6.66546875 7.67183940181054 7.67183940181054 Yes 8.21030085760636 0.868822768686602 -1.00637065181054 C55H76N2O11 CO[C@H]1c2nc3C[C@@H]4CC[C@@H]5[C@H](CC(=O)[C@]67CO[C@@]8(OC(C)(C)C[C@H]8O)[C@@H](C)[C@H]6CC=C57)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](C[C@@H](O)[C@@]%11(C)C%10=C[C@@H]%12O[C@]%13(O[C@](C)(CO)C[C@H]%13O)[C@@H](C)[C@]%11%12O)[C@@]19C CVTSMECTODZBQF-FVNBPLPQSA-N cephalostatin 18 CEPHALOSTATIN 18 482681 N, Y 0.724285714285714 0.295714285714286 0.867142857142857 7 6.66546875 7 6.66546875 7.3728270763948 7.3728270763948 Yes 7.75931913831452 0.904058739060962 -0.7073583263948 C55H76N2O11 CO[C@H]1c2nc3C[C@@H]4CC[C@@H]5[C@H](C[C@@H](O)[C@@]6(C)C5=C[C@@H]7O[C@]8(O[C@](C)(CO)C[C@H]8O)[C@@H](C)[C@]67O)[C@@]4(C)Cc3nc2C[C@@H]9CC[C@@H]%10[C@H](CC(=O)[C@]%11%12CO[C@@]%13(OC(C)(C)C[C@H]%13O)[C@@H](C)[C@H]%11CC=C%10%12)[C@@]19C HJTADJIVGZRTHF-FVNBPLPQSA-N cephalostatin 19 CEPHALOSTATIN 19 425343 Y 0.51 1.01 0.51 2 5.60785416666668 2 5.60785416666668 8.34480137257284 8.34480137257284 Yes 0.672017692967291 -2.73694720590616 C54H76N2O10 C[C@H]1[C@H]2[C@H](C[C@@]3([C@@H]4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](C[C@H](O)[C@@H]9[C@@H]8C[C@@H](O)[C@@]%10(C)C9=C[C@@H]%11O[C@]%12(CC[C@](C)(O)CO%12)[C@@H](C)[C@]%10%11O)Cc7nc6C[C@]5(C)[C@H]4CC3=O)[C@@]2(C)O)O[C@@]1%13CCC(C)(C)O%13 FHCSEAYKGLTPDJ-XWGAFCMZSA-N ritterazine A RITTERAZINE A 430102 Y 0.676666666666667 1.01 0.343333333333333 3 5.56690625 3 5.56690625 6.66435166158422 6.66435166158422 Yes 0.835326005092093 -1.09744541158422 C19H13BrN4O2 CN1C(=O)C2=C(OC(=C(C#N)C2c3cncc(Br)c3)N)c4ccccc14 CJNMCEKWNGEKBY-UHFFFAOYSA-N 2-amino-4-(5-bromo-3-pyridinyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile, 2-amino-4-(5-bromopyridin-3-yl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile 429780 N, Y 0.121111111111111 0.287777777777778 0.176666666666667 18 4.86190277777778 18 5.074640625 3.09850356880878 4.01478821622981 Yes 2 1.26398712751167 1.05985240877019 C25H22N2O5 COc1cc(cc(OC)c1OC)c2ccc3C(=O)C(=CC(=O)c3n2)NCc4ccccc4 HKFQUGIXMKOLGO-UHFFFAOYSA-N 6-benzylamino-2-(3,4,5-trimethoxyphenyl)-quinoline-5,8-dione 944230 Y N, Y 0.207183098591549 0.939577464788732 0.136760563380282 142 5.65289772803488 142 mild 6.156 5.86183070684524 4.63356218005826 4.62769572420464 Yes 1.26668455667593 1.2341349826406 C21H21N3O2 CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4ccccc4n3C KZFUMWVJJNDGAU-UHFFFAOYSA-N 7-(diethylamino)-3-(1-methyl-2,7a-dihydro-1H-benzo[d]imidazol-2-yl)-2H-chromen-2-one, SID145116, SID7978390, SID92764144 428883 N, Y 0.0869230769230769 0.0484615384615385 0.356153846153846 52 5.40393870192308 52 5.40839416666667 4.62725753149529 4.61587987739244 Yes 1.17169300552118 0.792514289274228 C19H21ClN4O2S2 COc1ccc(Cl)cc1Nc2nc(cs2)c3sc(NC(=O)C(C)(C)C)nc3C XERLNCVIGMCAMO-UHFFFAOYSA-N N-(2-(5-chloro-2-methoxyphenylamino)-4'-methyl-4,5'-bithiazol-2'-yl)pivalamide, N-(2-(5-chloro-2-methoxyphenylamino)-4'-methyl-4,5'-bithiazol-2'yl)pivalamide, N-(5-(2-(5-Chloro-2-methoxyphenylamino)thiazol-4-yl)-4-methylthiazol-2-yl)pivalamide, N-(5-(2-(5-chloro-2-methoxyphenylamino)thiazol-4-yl)-4-methylthiazol-2-yl)pivalamide, SID17407388 427483 N, Y 0.152857142857143 0.938571428571429 0.0814285714285714 14 6.89825 14 6.89825 5.02302763155726 5.02302763155726 Yes 1.37332511504847 1.87522236844274 C39H34N6O6 CC(C)[C@H](O)C(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)c2oc3c(n2)c4oc(cn4)c5c[nH]c6cccc(c7ccc8c(N[C@H]9Oc%10ccc1cc%10[C@@]389)c7)c56 UVMKFNVKQPKQLD-JPYNAPKMSA-N (2S)-2-hydroxy-3-methyl-N-[(10S,13S,19S,20S)-12-oxo-10-(propan-2-yl)-8,36,39-trioxa-4,11,21,32,38-pentaazadecacyclo[25.6.1.1^{2,5}.1^{6,9}.1^{14,18}.1^{17,20}.1^{22,26}.0^{7,19}.0^{19,23}.0^{31,34}]nonatriaconta-1(33),2,4,6,9(38),14(37),15,17,22,24,26(35),27,29,31(34)-tetradecaen-13-yl]butanamide 428973 Y N, Y 0.187083333333333 0.874583333333333 0.0725 96 4.95514220610119 96 mild 5.454 5.38130173469388 3.64457350966842 3.54124191553069 No 1.51960861840399 1.84005981916319 C18H15Cl2N5O3 Cc1cc(OCc2nc(N)nc(N)c2c3ccc(Cl)c(Cl)c3)ccc1[N+](=O)[O-] WEDPZHMFZWFEPC-UHFFFAOYSA-N 5-(3,4-dichlorophenyl)-6-((3-methyl-4-nitrophenoxy)methyl)pyrimidine-2,4-diamine, SID4253729, SID50109084, SID557204, SID92764014 426493 N, Y 0.676666666666667 0.926666666666667 0.843333333333333 12 5.11516517857143 12 5.11516517857143 4.97931684206003 5.10619234267048 Yes 1.00175724596701 0.00897283590095022 C25H29N5O5 COc1cc2C(=O)N(CCN(C)CCN(C)C)c3c(nnc4cc5OCOc5cc34)c2cc1OC GDPZELPUJXYIEI-UHFFFAOYSA-N 12-{2-[(2-Dimethylamino-ethyl)-methyl-amino]-ethyl}-2,3-dimethoxy-12H-8,10-dioxa-5,6,12-triaza-cyclopenta[b]chrysen-13-one, 2,3-Dimethoxy-8,9-methylenedioxy-11-[2-((2-N,Ndimethylaminoethyl)methylaminoethyl]-11H-isoquino[4,3-c]cinnolin-12-one 550045 Y 1.01 1.01 0.51 2 5.22001666666667 2 5.1791375 5.90123305009448 5.90123305009448 Yes 0.877636496649981 -0.72209555009448 C36H54ClN5O6S Cl.CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](CC(=O)c2nc(cs2)C(=O)N[C@@H](Cc3ccccc3)CC(C)(C)C(=O)O)C(C)C ZINCIVWFDXSPPP-XCGJBGDQSA-N (S)-2,2-dimethyl-4-(2-((R)-4-methyl-3-((2S,3S)-3-methyl-2-((R)-1-methylpiperidine-2-carboxamido)pentanamido)pentanoyl)thiazole-4-carboxamido)-5-phenylpentanoic acid hydrochloride 425556 N, Y 0.867142857142857 0.581428571428571 0.438571428571429 7 6.66547321428572 7 6.66547321428571 5.10444050587747 5.10444050587747 Yes 1.30581857240001 1.56103270840824 C29H25N3O5 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c(\C=N\OCc5ccccc5)c6ccccc6nc34)C2=O KSOLLEOAZBEHEI-AMVVHIIESA-N 7-benzyloxyiminomethyl-homocamptothecin 427009 Y 1.01 1.01 1.01 1 7.07376785714286 1 7.07376785714286 4.27721364441809 4.27721364441809 Yes 1.65382616937416 2.79655421272477 C21H15N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(cccc5nc34)C#N)C2=O GRGKKSWQCBZAPD-NRFANRHFSA-N (S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-10-carbonitrile 427811 Y 1.01 1.01 1.01 1 7.2303943452381 1 7.2303943452381 5.73912345932793 5.73912345932793 Yes 1.25984297018151 1.49127088591017 C22H17N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(C#N)c(OC)ccc5nc34)C2=O NTBRXDBNDVZHSA-QFIPXVFZSA-N (S)-4-Ethyl-4-hydroxy-9-methoxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-10-carbonitrile 442480 Y 1.01 1.01 0.51 2 5.13607589285714 2 5.13607589285714 3.02034873297776 3.02034873297776 Yes 1.70049101839756 2.11572715987938 C51H78N8O8S COc1ccc(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]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)CCCCCC#C)C(=O)N(C)Cc3nccs3)cc1 BCUVOJDQGDCCLP-ASAKNYMISA-N Apramide B APRAMIDE B 442499 N, Y 0.635 0.885 0.385 8 6.16277511160715 8 5.98863541666668 5.53353848320482 5.61453302656825 Yes 1.06663107836897 0.374102390098428 C26H30O6 C[C@H]([C@@H]1C[C@@H]2O[C@@H]2[C@H](O)O1)c3cc(O)c4[C@@H]5C[C@@H]6O[C@@]67CC=CC(=O)[C@]7(C)[C@H]5CCc4c3 CVRYGWHDQSLOBX-UMWNNHGQSA-N Salpichrolide G, salpichrolide G SALPICHROLIDE G 442533 Y 0.81 1.01 0.36 20 5.50493072916667 20 5.50291015625 6.0256975340437 6.0256975340437 Yes 6.05698744684493 0.913240355188743 -0.5227873777937 C28H40Cl2N4O7S2 CC(C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CSC(=N2)[C@@H](OC(=O)C(C)(C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c3csc1n3)C(C)(C)O XZRCVAJXDSWDNB-LWCVALJOSA-N Lyngbyabellin B, lyngbyabellin B LYNGBYABELLIN B 442547 N, Y 0.0457142857142857 0.724285714285714 0.188571428571429 28 5.44924840561225 28 5.84608035714285 3.86813214312699 3.6080278328966 No 1.62029802094112 2.23805252424625 C20H19NO5 CN1CCc2cc3OCOc3cc2C(=O)Cc4cc5OCOc5cc4C1 ZAALQOFZFANFTF-UHFFFAOYSA-N Protopine, protopine PROTOPINE 442555 Y 1.01 1.01 0.26 4 5.10892299107143 4 5.10892299107143 2.96456189721798 2.96456189721798 Yes 1.72333153032351 2.14436109385345 C42H68O14 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O XDOWLZLNKGBUOB-PTTHGKMSSA-N (4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-((2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-tetrahydro-2H-pyran-2-yloxy)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 442617 N, Y 0.51 0.51 0.51 4 7.392375 4 7.392375 3.68028166811201 3.68028166811201 Yes 4.56363895722898 2.00864381225264 3.71209333188799 C37H49N7O6S3 CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)c4csc(n4)[C@H](Cc5ccccc5)NC(=O)[C@@H]6CCCN6C1=O SWVJMXXZNXPPSG-QXUMGSNFSA-N haligramide A HALIGRAMIDE A 442618 N, Y 0.51 0.26 0.51 4 7.22502083333333 4 7.22502083333333 2 2 Yes 4.75547400195278 3.61251041666667 5.22502083333333 C37H49N7O7S3 CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CC[S+](C)[O-])NC(=O)c4csc(n4)[C@H](Cc5ccccc5)NC(=O)[C@@H]6CCCN6C1=O NVTNPQUBTWLADB-ZYXVDPFJSA-N haligramide B HALIGRAMIDE B 442649 N, Y 0.676666666666667 0.898888888888889 0.676666666666667 9 6.56109792493386 9 6.005 5.69918727505562 5.69918727505562 Yes 5.87103520005092 1.05365900613283 0.30581272494438 C18H20O6 COc1ccc(\C=C\c2cc(OC)c(OC)c(OC)c2)c(O)c1O YUSYSJSHVJULID-AATRIKPKSA-N (E)-3-(3,4,5-trimethoxystyryl)-6-methoxybenzene-1,2-diol, (E)-3-methoxy-6-(3,4,5-trimethoxystyryl)benzene-1,2-diol, 3-methoxy-6-(3,4,5-trimethoxystyryl)benzene-1,2-diol 442795 Y 0.76 1.01 0.76 4 5.30603125 4 5.30603125 2.7248263908283 2.7248263908283 Yes 1.94729149272041 2.5812048591717 C26H36O11 C[C@H]1C(=O)O[C@H]2\C=C(\C)/[C@H](O)C[C@H](OC(=O)C)[C@@]3(C)[C@H](CC[C@]4(CO4)[C@@H]3[C@H](OC(=O)C)[C@]12O)OC(=O)C ANKFGOHEOJBDEQ-MPYFUPPASA-N (1R,2S,4R,5Z,7S,8R,9S,10S,11R,14S,17R)-2,9,14-triacetoxy-11,20-epoxy-4,8-dihydroxybrianra-5-en-18-one 11ALPHA,20ALPHA-EPOXY-4-DEACETYLJUNCEELLOLIDE D 1542983 N, Y 0.76 0.51 0.76 4 5.85425 4 5.02615625 2.8233258956802 2.8233258956802 Yes 1.78022532138079 2.2028303543198 C26H34O10 C[C@H]1C(=O)O[C@H]2CC(=C)[C@@]3(O)C[C@@H](OC(=O)C)[C@@]4(C)[C@H](CCC(=C)[C@@H]4[C@@H](OC(=O)C)[C@]12O3)OC(=O)C FEGUXTUQYWIFOM-DMIBOMRGSA-N (+)-Junceellolide A (+)-JUNCEELLOLIDE A 442806 Y 0.76 1.01 0.76 4 7.10622321428572 4 7.10622321428572 2 2 Yes 3.55311160714286 5.10622321428572 C26H33ClO10 C[C@H]1C(=O)O[C@H]2[C@@H](Cl)C(=C)[C@H]3C[C@@H](OC(=O)C)[C@@]4(C)[C@H](CC[C@]5(CO5)[C@@H]4[C@@H](OC(=O)C)[C@]12O3)OC(=O)C UEUVJJJPTLJAPP-CTFIWCAXSA-N (-)-Praeolide 442927 N, Y 0.581428571428571 0.152857142857143 0.438571428571429 7 5.9983125 7 5.9983125 4.49204401076358 4.49204401076358 Yes 5.62472162881128 1.33531917443978 1.50626848923642 C29H38O8 C[C@@H](O)[C@@H]1OCC\C(=C\C(=O)OC[C@]23CCC(=C[C@H]2O[C@@H]4C[C@@H](OC(=O)\C=C/C=C/1)[C@@]3(C)[C@]45CO5)C)\C KEEQQEKLEZRLDS-FLGSVKSYSA-N Roridin E, roridin E RORIDIN E 442929 N, Y 0.575217391304348 0.966521739130435 0.531739130434783 23 5.84918070652174 23 6.218390625 2.19751742428648 2.19751742428648 Yes 2 2.82973438857672 4.02087320071352 C36H43BrN4O7 C[C@H]1C[C@@H](C)C(=O)C(=C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 ZPXZSAWIJKVCLD-JARXUDBDSA-N Jasplakinolide B, jaspamide B, jasplakinolide B JASPLAKINOLIDE B 443140 Y 0.343333333333333 1.01 0.676666666666667 3 5.91125000000001 3 5.91125000000001 5.8883768782608 5.8883768782608 Yes 1.00388445274684 0.0228731217392095 C45H61N7O8 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC1=O)[C@@H](C)CC LNXDZKNDLBCPBR-UZPVMMMDSA-N Phakellistatin 2, phakellistatin 2, phekelli statin 2 PHAKELLISTATIN 2 443251 Y 1.01 1.01 0.343333333333333 3 5.165375 3 5.165375 5.32884113336501 5.32884113336501 Yes 0.969324262203744 -0.16346613336501 C36H42N6O6S4 CS[C@]1(CO)N(C)C(=O)[C@]2(C[C@]34[C@H](N(COC[C@@]5(SC)N(C)C(=O)[C@](Cc6cn3c7ccccc67)(SC)N(C)C5=O)c8ccccc48)N2C1=O)SC DOTYKRRRMXXIPL-ISYIGULMSA-N chaetocochin A CHAETOCOCHIN A 443368 N, Y 0.31 0.91 0.41 10 5.812640625 10 5.812640625 4.65754706831813 4.65754706831813 Yes 4.82 1.24800469855455 1.15509355668187 C31H46N4O9 CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@@H](OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O)C(C)(C)O HLYUQLKTDIGSLM-SSVGBVEASA-N Guangomide A, guangomide A GUANGOMIDE A 443410 Y 1.01 1.01 0.71 10 5.57579508928572 10 6.02883839285715 5.81998783030032 5.81998783030032 Yes 1.03588505142047 0.20885056255683 C29H42O10 C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@]34CO)[C@@]1(O)CC[C@@H]2C7=CC(=O)OC7 HIFCBBCVEWARQA-KQERWQABSA-N 12-dehydroxyghalakinoside 443412 N, Y 1.01 0.51 0.51 14 5.77757844387756 14 5.87394419642858 5.95057880222133 5.95057880222133 Yes 0.987121487112457 -0.0766346057927505 C29H42O11 C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@]34CO)[C@@]1(O)CC[C@@H]2C7=CC(=O)OC7 NPHHLSOQKLWOCK-AHIYZFNLSA-N ghalakinoside GHALAKINOSIDE 443413 Y Y 0.433913043478261 1.01 0.194782608695652 92 7.62815041731366 92 potent 7.484125 7.42825639880952 7.03711724612357 7.03711724612357 Yes 7.27891775187149 1.05558229868934 0.391139152685954 C29H40O9 C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 OWPWFVVPBYFKBG-SXDHXEJRSA-N Calactin, SID504845, calactin CALACTIN 443513 Y 0.51 1.01 1.01 2 7.32917286334507 2 7.32917286334507 5.29796304092351 5.29796304092351 Yes 1.38339448703808 2.03120982242156 C54H85NaO26S [Na+].CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7C6=C[C@H](O)[C@@]89[C@H](CC[C@@]78C)[C@@](C)(OC9=O)C(=O)CCC(C)C)C5(C)C)OS(=O)(=O)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O FTMJGRBRBRNFBT-VUJICSEASA-M 3-O-[3-O-methyl-beta-D-glucopyranosyl-(->f3)-beta-D-glucopyranosyl-(1->4)-beta-D-quinovopyranosyl-(1->2)-4-O-sodiumsulfato-beta-D-xylopyranosyl]-22-oxo-9(11)-holostene-3beta,12alpha-diol FUSCOCINEROSIDE B 443514 N, Y 0.51 0.51 1.01 2 8.24623765678146 2 8.24623765678146 5.78506892642269 5.78506892642269 Yes 1.42543464246686 2.46116873035877 C54H85NaO26S [Na+].CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7C6=C[C@H](O)[C@@]89[C@H](CC[C@@]78C)[C@@](C)(OC9=O)C%10CCC(C)(C)O%10)C5(C)C)OS(=O)(=O)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O NWNVQPALWBUMIE-LBIGULCLSA-M 3-O-[3-O-methyl-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-beta-D-quinovopyranosyl-(1->2)-4-O-sodiumsulfato-beta-D-xylopyranosyl]-22,25-epoxy-9(11)-holostene-3beta,12alpha-diol FUSCOCINEROSIDE C 443515 N, Y 0.51 0.51 1.01 2 7.52787598834507 2 7.52787598834507 5.63005100893933 5.63005100893933 Yes 1.3370884164979 1.89782497940574 C54H87NaO25S [Na+].CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7C6=C[C@H](O)[C@@]89[C@H](CC[C@@]78C)[C@](C)(CCCC(C)C)OC9=O)C5(C)C)OS(=O)(=O)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O DEHSMOLOWCNYJI-CVURUQKOSA-M pervicoside C PERVICOSIDE C 443595 N, Y 0.282727272727273 0.237272727272727 0.146363636363636 22 8.21253125 22 8.91565625 5.03263243840224 5.03263243840224 Yes 4.93404546232718 1.77156912592459 3.88302381159776 C30H44O6 CC1=C(CC[C@@H]2[C@@](C)(O)CC[C@@H]3OC(C)(C)C(=O)CC[C@@]23C)[C@@]4(C)CCC(=O)C(C)(C)C4=C(O)C1=O JSDOSRZMMGXYIQ-WTFRGCPCSA-N Sodwanone A, sodwanone A SODWANONE A 443643 Y 1.01 1.01 0.51 2 6.37749553571428 2 6.37749553571428 3.81286132493814 3.81286132493814 Yes 1.67262719312713 2.56463421077614 C39H62O14 C[C@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@@H]1O DABWSYUOALRPOQ-IPBGRLBVSA-N (23S,24R,25S)-23,24-dihydroxyspirost-5-en-3beta-yl O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 443699 N, Y 1.01 0.26 1.01 4 6.04583839285715 4 4.97905714285715 5.40294471417339 5.40294471417339 Yes 5.91333333333333 0.921545084441773 -0.42388757131624 C19H24Br2O7 C[C@@](O)(CBr)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@](O)(CBr)[C@@H]2[C@H]3OC(=O)C(=C)[C@H]13 GKORIRDXHGNALT-ONCJGSTBSA-N (S)-((3aR,4S,6aR,8S,9S,9aS,9bS)-9-(bromomethyl)-8,9-dihydroxy-3,6-dimethylene-2-oxododecahydroazuleno[4,5-b]furan-4-yl) 3-bromo-2-hydroxy-2-methylpropanoate 443711 N, Y 1.01 0.76 0.76 4 5.6701625 4 6.0822375 4.31958757849425 4.31958757849425 Yes 6.07449610928194 1.40805977178965 1.76264992150575 C25H32Cl2N2O8S2 C[C@H]1[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc(n2)[C@@H](O)C(C)(C)OC(=O)c3csc(n3)[C@@H](OC1=O)C(C)(C)O VZEAHVQDYHOSRG-KKBVYLPWSA-N Deacetylhectochlorin, deacetylhectochlorin DEACETYLHECTOCHLORIN 443902 N, Y 0.26 0.494375 0.056875 64 5.67851328125001 64 5.55888839285715 5.51799381190634 4.46818934342908 No 1.24410314013036 1.09069904942807 C32H46O9 CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C IHTCCHVMPGDDSL-IVNGUWCNSA-N Cucurbitacin A, SID399840, cucurbitacin A CUCURBITACIN A 461498 N, Y 0.505049504950495 0.643663366336634 0.316930693069307 101 6.6271452970297 101 6.46396590909091 4.42646815371995 4.74702881167077 Yes 1.36168668140353 1.71693709742014 C30H44O7 CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C SRPHMISUTWFFKJ-QJNWWGCFSA-N Cucurbitacin D, SID454578, cucurbitacin D CUCURBITACIN D 443904 Y N, Y 0.558387096774194 0.985806451612903 0.397096774193548 124 7.07726050067204 124 potent 7.061125 7.06421975806452 5.2672071577226 5.27118394377894 Yes 1.34015808088081 1.79303581428558 C32H44O8 CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C NDYMQXYDSVBNLL-MUYMLXPFSA-N Cucurbitacin E, SID406639, cucurbitacin E CUCURBITACIN E 519096 Y Y 0.968762886597938 1.01 0.185257731958763 97 5.09453511597938 97 mild 5.408625 5.307623046875 3.80594347872694 3.95449845518213 Yes 1.34217350367647 1.35312459169287 C25H34O10 CC[C@](C)(O)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O WRBGCYVAJRRQKP-STDAJNJZSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (2S)-2-hydroxy-2-methylbutanoate, Glaucarubinone, SID422071, glaucarubinone GLAUCARUBINONE 443930 Y 1.01 1.01 1.01 2 7.05053125 2 7.05053125 6.16485500472182 6.16485500472182 Yes 1.14366538135931 0.88567624527818 C51H55NO16 CC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](OC(=O)C)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C WQUSBTYBTBXULJ-YUHJQDCISA-N 2',7-Diacetyltaxol, 2',7-diacetyltaxol, Taxol 2',7-diacetate 443931 Y 1.01 1.01 1.01 2 6.76046875 2 6.76046875 5.39457320524813 5.39457320524813 Yes 1.25319807383892 1.36589554475187 C49H53NO15 CC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](OC(=O)C)[C@@]6(C)C(=O)[C@H](O)C(=C3C)C4(C)C)OC(=O)C TYGGBZFXLTZBPR-XOVTVWCYSA-N 10-deacetyltaxol 2',7-diacetate, 2',7-diacetyl-10-deacetyltaxol 443961 Y 1.01 1.01 0.76 12 7.071 12 7.071 6.47051847723657 6.47051847723657 Yes 1.092802690368 0.600481522763431 C45H49NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C TYLVGQKNNUHXIP-DIYBZAJCSA-N 10-deacetyl-7-epi-taxol, 7-epi-10-deacetyltaxol 443964 Y 1.01 1.01 1.01 1 7.27425 1 7.27425 8.02589564998423 8.02589564998423 Yes 0.906347442981556 -0.75164564998423 C37H50ClN3O10 CO[C@@H]1\C=C\C=C(/C)\Cc2cc(NC(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C3C(C)C3C)[C@]4(C)O[C@H]4[C@H](C)[C@@H]5C[C@@]1(O)NC(=O)O5)c(Cl)c(OC)c2 QUJBQBQAIZQWIV-UZTPMTCISA-N Normaytancyprine NORMAYTANCYPRINE 443994 N, Y 0.843333333333333 0.176666666666667 0.176666666666667 6 5.95524107142858 6 5.95524107142858 3.99235536477719 3.27356477737037 Yes 1.81919145531996 2.68167629405821 C23H28O13 COc1cc(ccc1O)C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]5(CO)O[C@@H]25 AKNILCMFRRDTEY-NUGKWEEESA-N Picroside II, picroside II PICROSIDE II 444002 Y 0.676666666666667 1.01 0.676666666666667 3 5.25654761904762 3 5.90785714285714 6.3530829859719 6.3530829859719 Yes 0.929919718647174 -0.44522584311476 C46H56N4O9 CC[C@]12CN3CCc4c([nH]c5ccccc45)[C@@](C[C@H](C3)[C@H]1O2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]78[C@H]9%10)C(=O)OC LPGWZGMPDKDHEP-HLTPFJCJSA-N leurosine, vincaleucoblastine LEUROSINE 444041 Y 1.01 1.01 1.01 1 7.04009375 1 7.04009375 5.00123037329333 5.00123037329333 Yes 1.40767235750511 2.03886337670667 C28H30O10 C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]45O[C@@]6([C@H]2C4=O)[C@@]3(C)OC(=O)[C@@]6(O)CC[C@H]7[C@H]5C[C@@H]8O[C@@]89CC=CC(=O)[C@]79C VSLWNSSUMFSGFF-UKQCWJHXSA-N 5-alpha,6-alpha-Epoxyphysalin B 5-ALPHA,6-ALPHA-EPOXYPHYSALIN B 444057 N, Y 0.232222222222222 0.676666666666667 0.898888888888889 9 5.76666997354497 9 5.76666997354497 4.81546573104634 4.81546573104634 Yes 5.040992501084 1.19753109992373 0.951204242498634 C20H26O6 CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@@H](O)[C@H]3[C@]25CO[C@@H](O)[C@H]15)C(=C)C4=O WZYJEEIAFBHYJS-SONIPUFESA-N Nodosin, nodosin NODOSIN 444065 N, Y 0.51 0.51 1.01 2 5.24624107142857 2 5.24624107142857 4.56512806276656 4.56512806276656 Yes 1.14919910225897 0.681113008662015 C38H52N4 CCC1CCCN(CCc2c3CCC[C@H](c4[nH]c5ccccc5c4CCN6CCCC(CC)C6)n3c7ccccc27)C1 RJMPZVNRFHISRQ-BFQYGJAUSA-N didemethoxycarbonyl-tetrahydrosecamine 565128 Y 0.81 1.01 0.81 5 7.49732767857143 5 8.35713839285715 5.34468302977352 5.34468302977352 Yes 1.56363592495611 3.01245536308363 C26H34O11 COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24 NTBOLWMPXFGUHO-RHKPYLQPSA-N Isobrucein A, isobrucein A ISOBRUCEIN A 1595283 N, Y 0.963488372093023 0.126279069767442 0.172790697674419 43 6.40469040697674 43 5.17253125 5.3772832166401 5.30041666666667 Yes 5.808 0.975872572910934 -0.12788541666667 C37H48O16 CC[C@@H](C)[C@@H](O)C(=O)O[C@H]1[C@H](OC=O)[C@@H](C(=C)[C@@]2(O)C(=O)C[C@@H](c3cocc3)[C@]12C)[C@@]4(C)[C@H](CC(=O)O[C@](C)(COC(=O)C)[C@@H]4C(=O)OC)OC(=O)C KEIRAXFVAMECMP-VFOAQDGDSA-N PRIEURIANIN, Prieurianin, prieurianin PRIEURIANIN 444310 Y 0.21 1.01 0.61 5 5.40259375 5 5.40259375 5.21900893893716 5.21900893893716 Yes 4.97145853575661 1.03517618253021 0.183584811062841 C23H34O9 CC(C)C(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)[C@H](OC(=O)C(C)C)[C@@](C)(O)C[C@@H](O)C[C@H](C)C1=O WOJZAWJFEPVGSB-CHYAZBGWSA-N 2,10-dihydroxy-5-oxo-6,9-bis(isobutyloxy)germacran-8,12-olide CARDIVIN D 444314 Y N, Y 0.301139240506329 0.997341772151899 0.11126582278481 79 5.72214501582279 79 mild 6.125 5.23363333333333 4.99168650786112 4.99168650786112 Yes 1.0484699560141 0.241946825472213 C15H14O6 COC(=O)C1=CO[C@@H]2O[C@H]3\C(=C/C)\C(=O)O[C@]34C=C[C@H]1[C@H]24 VFXXNAVZODKBIW-JKXVGBJFSA-N Plumericin, SID409876, plumericin, plurnericin PLUMERICIN 444315 N, Y 0.961219512195122 0.156341463414634 0.668536585365854 41 6.09422746080139 41 5.82404849137931 4.95710565688663 4.94796850839141 Yes 5.23125002004711 1.17705852038107 0.876079982987901 C40H66O12 C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]23C[C@]12CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C)C(C)(C)[C@@H]5C[C@@H](O[C@@H]6O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]6O)[C@@]34C LWBFDADHSVYUPS-VAEWVCEVSA-N SID17504720, cumingianoside A CUMINGIANOSIDE A 444316 N, Y 0.943333333333333 0.543333333333333 0.143333333333333 15 6.36561160714286 15 6.36561160714286 5.30831053725387 5.30831053725387 Yes 5.48397303415212 1.1991784509344 1.05730106988899 C41H68O12 COC(C)(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]23C[C@]12CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C)C(C)(C)[C@@H]5C[C@@H](O[C@@H]6O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]6O)[C@@]34C TZKXHZFZNDJTCA-DHCGTJORSA-N cumingianoside C CUMINGIANOSIDE C 444321 N, Y 0.9475 0.1975 0.0725 16 6.30983705357143 16 5.65385267857143 4.27294223558672 4.27294223558672 No 4.52236893581729 1.32317554669566 1.38091044298471 C40H66O12 C[C@@H](C[C@@H](O)[C@H](O)C(C)(C)O)C1=C2CC[C@@H]3[C@@]4(C)CC[C@@H](OC(=O)C)C(C)(C)[C@@H]4C[C@@H](O[C@@H]5O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]5O)[C@@]3(C)[C@]2(C)CC1 YSFFKLRWVQEGJK-IUIHOCOYSA-N 3-O-acetyl-3alpha,7alpha,23(R),24(S)-25-pentahydroxy-20(S)-dammar-13(17)-ene 7-O-beta-D-(6'-acetyl)-glucopyranoside 444322 N, Y 0.9475 0.51 0.0725 16 6.00724107142858 16 6.00724107142858 4.59116880021335 4.59116880021335 No 4.93439834032283 1.30843393759546 1.41607227121523 C40H66O12 C[C@H]1C[C@@H](O[C@]12CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)C)C(C)(C)[C@@H]5C[C@@H](O[C@@H]6O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]6O)[C@@]34C)[C@H](O)C(C)(C)O ZUFLSDIQEBDMJC-IXLWUFHTSA-N 3-O-acetyl-3alpha,7alpha,24(S),25-tetrahydroxy-17(R),23(R)-epoxy-20(S)-dammarane 7-O-beta-D-(6'-O-acetyl)glucopyranoside 444383 N, Y 0.635 0.0725 0.0725 16 5.705615234375 16 5.64283854166667 5.02823451389877 5.02823451389877 No 5.05116417181258 1.12223058134402 0.614604027767896 C30H20O10 Oc1ccc(cc1)[C@@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2c4c(O)cc(O)c5C(=O)C=C(Oc45)c6ccc(O)cc6 YOGANETYFUQWIM-PXJZQJOASA-N (+)-Volkensiflavone, (+/-)-volkensiflavone, Volkensiflavone VOLKENSIFLAVONE 444619 N, Y 0.06 0.61 0.16 20 6.07524732142857 20 6.07524732142857 5.01728702599426 5.01728702599426 No 4.88836014569672 1.21086302018463 1.05796029543431 C22H14O6 CC12C(CC3=C1C(=O)c4c(O)cccc4C3=O)C(=O)c5c(O)cccc5C2=O XVMQJJJRMHQCGD-UHFFFAOYSA-N zeylanone ZEYLANONE 444620 N, Y 0.158148148148148 0.565555555555556 0.121111111111111 27 6.50475315303313 27 6.50475315303314 4.82110329427444 4.82110329427444 Yes 1.34922501261448 1.6836498587587 C22H14O6 CC1=CC(=O)c2c(O)ccc(c3ccc(O)c4C(=O)C=C(C)C(=O)c34)c2C1=O XCRMWTKECYDCOD-UHFFFAOYSA-N Maritinone, maritinone MARITINONE 444621 N, Y 0.0576190476190476 0.343333333333333 0.152857142857143 21 6.75257496502798 21 6.75257496502799 5.19462272218778 5.19462272218778 No 5.47272496101938 1.29991634160181 1.55795224284021 C22H14O6 CC1=CC(=O)c2c(O)c(ccc2C1=O)C3=C(C)C(=O)c4cccc(O)c4C3=O ITGPISXKMZIRAV-UHFFFAOYSA-N chitranone CHITRANONE 444844 N, Y 0.343333333333333 0.787777777777778 0.565555555555556 9 5.09892301587302 9 5.47116964285714 4.83791030541535 4.83791030541535 Yes 7.08265555356707 1.13089522075946 0.633259337441789 C26H22O9 COC1(CC(=O)C)OC2=C(C(=O)OC(=C2)\C=C\c3ccc(O)c(O)c3)/C/1=C/c4ccc(O)c(O)c4 WBJFOHSVLCPQAU-MPVNRERKSA-N (3Z)-3-(3,4-dihydroxybenzylidene)-6-(3,4-dihydroxystyryl)-2,3-dihydro-2-methoxy-2-(2-oxo-propyl)furo[3,2-c]-pyran-4-one, phelligridin F PHELLIGRIDIN F 444851 Y 1.01 1.01 1.01 1 7.212 1 7.212 7.39176463057868 7.39176463057868 Yes 0.975680417388424 -0.17976463057868 C47H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RCINICONZNJXQF-LYTKHFMESA-N 7-epi-taxol 444914 Y 0.548461538461539 1.01 0.548461538461539 26 6.17427171474359 26 6.91 6.69828104695844 6.69828104695844 Yes 6.69465353162721 1.0316079530789 0.21171895304156 C14H13NO6 O[C@H]1C=C2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@H](O)[C@@H]1O YYDLFVZOIDOGSO-KKBFJBPOSA-N (+)-lycoricidine, 7-deoxynarciclasine 444981 N, Y 0.105238095238095 0.343333333333333 0.248095238095238 21 6.13102104591837 21 6.10630803571429 3.09660260668387 3.16194725062854 Yes 1.93118592807026 2.94436078508575 C19H22O7 CC(C)C1=C2[C@@H](O)[C@H]3OC(=O)[C@@]4(C)[C@@H](O)[C@H]5O[C@H]5[C@@](C)([C@@H]34)C2=CC(=O)O1 DGNOPGIIPQKNHD-RSKPZANQSA-N Nagilactone C, nagilactone C NAGILACTONE C 445200 N, Y 1.01 0.91 0.21 10 5.464203125 10 5.34495703125 5.94032420838477 5.94032420838477 Yes 0.899775305816741 -0.595367177134771 C30H36N2O10 COC1=C(C)C(=O)C2=C([C@H](COC(=O)\C(=C/C)\C)N3[C@@H](O)[C@@H]4[C@@H](O)c5c(O)c(C)c(OC)c(O)c5[C@H]([C@@H]3C2)N4C)C1=O SKXSGLVROQRUTK-IGJCFTIESA-N Renieramycin J RENIERAMYCIN J 445208 N, Y 0.787777777777778 0.565555555555556 0.121111111111111 9 5.16263078703704 9 5.16263078703704 3.58368098426415 3.58368098426415 Yes 1.44059440829304 1.57894980277289 C41H58N2O10 COCCC\C(=C/1\C(\C(OC1)CC(C)C)=C\C2N=C3OC2COC(=O)[C@@H](CC(C)C)CC(=O)OC4C(OC(=O)C4(C)CO)\C(=C\Cc5ccc3[nH]5)\C)\C KPUUXWUEEITCMH-VTBQRLAPSA-N Leupyrrin A1 LEUPYRRIN A1 445281 N, Y 0.843333333333333 0.343333333333333 0.843333333333333 6 4.59937760416667 6 5.221265625 5.52304228633517 5.52304228633517 Yes 4.31510727201813 0.945360428964701 -0.30177666133517 C33H26O10 COC1=C(Oc2cc(OC)c(OC)c(OC(=O)c3ccccc3)c2C1=O)c4ccc(OC)c(OC(=O)c5ccccc5)c4 YCVPZUVDLDIFOQ-UHFFFAOYSA-N 5,3'-Dibenzoyloxy-3,6,7,4'-tetramethoxyflavone 445382 N, Y 1.01 0.26 0.26 4 5.686184375 4 5.68534375 4.54765257833164 4.48825236408425 Yes 1.26671659452465 1.19709138591575 C50H74N8O12 COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C WFMVRFNXMBGKEW-BGGOGDBVSA-N (O-Me-L-Pro)-(N-Me-D-Phe)-(Gly)-(L-Ile)-(N-Me-L-Gln)-(L-Leu)-(L-2-hydroxy-3-methylvaleric acid), (S)-methyl 1-((2S,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosane)pyrrolidine-2-carboxylate TASIAMIDE B 445463 N, Y 0.385 0.385 0.51 8 5.12446614583333 8 5.352125 5.35163025002509 5.35163025002509 Yes 1.00009244845996 0.000494749974910391 C40H70N2O8 C\C=C\[C@H](O)CC1CCC(C)C(CC(=O)NCC(O)C(C)C(=O)NCCCC2OC3(CCCC(CCC(C)\C=C(/C)\C(C)O)O3)CCC2C)O1 MPAHXQNOKKDZFI-PAZXGEJJSA-N Bistramide D BISTRAMIDE D 445577 Y 0.843333333333333 1.01 1.01 6 7.635375 6 7.635375 4.78735304008082 4.78735304008082 Yes 6.42750840340653 1.5949053550208 2.84802195991918 C28H36O11 COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)C)[C@@H]24 BOUBPFYATGCWDW-ABZBRZROSA-N bruceanol D BRUCEANOL D 445578 Y 0.843333333333333 1.01 1.01 6 7.742625 6 7.742625 5.72838378723113 5.72838378723113 Yes 5.91788001737892 1.35162469687501 2.01424121276887 C28H38O11 COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)CC(=O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)C)[C@@H]24 SXRILXHNZYONKW-ZNHQLONFSA-N bruceanol E BRUCEANOL E 445579 Y 0.843333333333333 1.01 1.01 6 7.6685 6 7.6685 4.80991201960888 4.80991201960888 Yes 6.23926203662602 1.59431190606758 2.85858798039112 C28H36O11 COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)C=C(O)C(=O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)C)[C@@H]24 PCKQDAAUYVCTJJ-GEUFJCQASA-N bruceanol F BRUCEANOL F 445623 Y 1.01 1.01 0.843333333333333 6 5.36039166666667 6 5.22207 4.7626254259744 5.12220823277544 Yes 1.01949584294242 0.0998617672245592 C30H44O7 CC(C)(O)CCC(=O)[C@@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4C(C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C PIGAXYFCLPQWOD-CBJCAJNSSA-N Cucurbitacin L CUCURBITACIN L 445809 Y 0.51 1.01 1.01 2 5.97570833333333 2 5.97570833333333 6.18456315983199 6.18456315983199 Yes 0.96622965582191 -0.20885482649866 C29H40N2O9 CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)C2=O DWFFHRSGCPBMKD-OOJAHTAHSA-N herbimycin C HERBIMYCIN C 445837 Y 0.51 1.01 0.51 2 6.87793080357143 2 6.39104017857143 4.17597008053349 4.17597008053349 Yes 1.530432463672 2.21507009803794 C24H22O8 CCOc1c2COC(=O)c2c(c3cc(OC)c(OC)c(OC)c3)c4cc5OCOc5cc14 MMYUUVSCGGNCOM-UHFFFAOYSA-N dehydropodophyllotoxin ethyl ether DEHYDROPODOPHYLLOTOXIN ETHYL ETHER 445840 Y 0.51 1.01 1.01 2 6.18409821428571 2 6.18409821428571 4.67023350323622 4.67023350323622 Yes 1.32415182452879 1.51386471104949 C30H44N2O9 CO[C@H]1C[C@H](C)[C@@H](OC)c2cc(O)cc(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1OC)\C)\C)c2O QANBQEQVJJKJTJ-BVXDHVRPSA-N dihydro-herbimycin A DIHYDRO-HERBIMYCIN A 445841 N, Y 0.51 0.51 1.01 2 5.29141964285715 2 5.29141964285715 4.38657341549029 4.38657341549029 Yes 1.20627632132443 0.90484622736686 C29H42N2O9 CO[C@H]1C[C@H](C)[C@@H](OC)c2cc(O)cc(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)c2O QCXSABHHRSWSID-OOJAHTAHSA-N dihydro-herbimycin B DIHYDRO-HERBIMYCIN B 445928 N, Y 0.373636363636364 0.100909090909091 0.191818181818182 11 5.09216383928571 11 5.47392981505102 4.47736055969244 4.3846583369449 Yes 1.24842790347608 1.08927147810612 C18H22O4 COc1cc(CCc2ccc(OC)c(OC)c2)cc(OC)c1 HCRRYKYLZWKBBM-UHFFFAOYSA-N 3,3',4',5-tetramethoxybibenzyl, 3,5,4',5'-tetramethoxy-dihydrostilbene, combretastsatin B-4 permethyl ether 446157 N, Y 1.01 0.51 0.51 2 5.51369419642857 2 5.51369419642857 5.89205005560772 5.89205005560772 Yes 0.935785362376708 -0.37835585917915 C32H45N5O7S CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)[C@H](C)OC(=O)[C@@H]1C GGYQVLOCMGQKAQ-DUUHMJOYSA-N Ulongamide B ULONGAMIDE B 446159 N, Y 1.01 0.51 0.51 2 7.35169196428572 2 7.35169196428572 5.03799400170273 5.03799400170273 Yes 1.45924984464075 2.31369796258299 C34H49N5O7S CCC[C@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc3ccc(O)cc3)N(C)C(=O)[C@@H](OC(=O)[C@H]1C)C(C)C FRWFEXMWAJIROC-FEHSMJKKSA-N Ulongamide D ULONGAMIDE D 446220 Y 0.51 1.01 0.76 4 6.14361875 4 6.14361875 5.2408374081825 5.2408374081825 Yes 5.51851393987789 1.172258986781 0.9027813418175 C26H36O8 CC(=O)OC(CC(OC(=O)C)C1=CO[C@H](OC(=O)C)[C@H]2[C@@H]1CC\C(=C\C[C@@H](O)C2=C)\C)C(=C)C LPJHIUFOAPXTGH-XYOQDRHXSA-N zahavin B ZAHAVIN B 504164 Y 0.676666666666667 1.01 0.343333333333333 3 5.97543750000001 3 5.97543750000001 6.48536405938003 7.2996898501509 Yes 0.818587860945419 -1.32425235015089 C42H64O15 COC(=O)\C=C/1\C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@H](C[C@@H]4C\C(=C/C(=O)OC)\C[C@@](O)(O4)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O)C[C@H](OC(=O)C(C)(C)C)C3(C)C AVJAOOKIOFJJOC-VADSYKNVSA-N bryostatin 10 BRYOSTATIN 10 446228 Y 0.51 1.01 0.51 2 6.03996875 2 6.03996875 5.65351084498445 5.65351084498445 Yes 1.0683571528581 0.38645790501555 C44H66O16 COC(=O)\C=C/1\C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@H](C[C@@H]4C\C(=C\C(=O)OC)\C[C@@](O)(O4)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)OC(=O)C)C[C@H](OC(=O)C(C)(C)C)C3(C)C FXSPQADHTQBJMN-WXJUMEKPSA-N bryostatin 10 26-acetate 446229 Y 0.676666666666667 1.01 0.343333333333333 3 6.4948125 3 6.49481250000001 5.56555866156849 5.56555866156849 Yes 1.16696506046163 0.92925383843152 C45H68O16 CCC(=O)O[C@H](C)[C@H]1C[C@@H]2C\C(=C\C(=O)OC)\C[C@@](O)(O2)C(C)(C)\C=C\[C@H]3C\C(=C/C(=O)OC)\C[C@@H](C[C@]4(O)O[C@H](C[C@@H](O)CC(=O)O1)C[C@H](OC(=O)C(C)(C)C)C4(C)C)O3 VYWHLADYTPOLJC-JRVVJGCKSA-N bryostatin 10 26-propionate 446247 N, Y 0.548461538461539 0.625384615384616 0.779230769230769 13 4.87848701923077 13 5.11137321428572 3.79862572931849 3.79862572931849 Yes 5.94814697902178 1.34558484528634 1.31274748496723 C16H14O5 CC(=O)OC\C=C\C1OC1C2OC2C#CC#CC#CCO CVFDUGAXSFOYQC-VQHVLOKHSA-N trans-14-O-acetyl-8,9,10,11-diepoxy-12(E)-en-2,4,6-triyntetradecan-1-ol GUMMIFEROL 446266 Y 1.01 1.01 1.01 1 7.40140625 1 7.40140625 4.50635195162331 4.50635195162331 Yes 1.64243856881481 2.89505429837669 C28H33ClO9 C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]45C[C@@H]2[C@]6(O4)[C@@]3(C)OC(=O)[C@@]6(O)CC[C@H]7[C@H]5C[C@@H](O)[C@@]8(Cl)CC=CC(=O)[C@]78C KJDCJDVODPXVIC-UXRCMFBVSA-N 5alpha-chloro-6beta-hydroxy-5,6-dihydrophysalin B PHYSALIN H 446268 Y 1.01 1.01 1.01 1 6.9813875 1 6.9813875 4.12804008130474 4.12804008130474 Yes 1.69121117103917 2.85334741869526 C28H33ClO9 C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]45C[C@@H]2[C@]6(O4)[C@@]3(C)OC(=O)[C@@]6(O)CC[C@H]7[C@H]5C[C@@H](Cl)[C@@]8(O)CC=CC(=O)[C@]78C LSHVEEJMQGJSAU-SEDVLBMRSA-N 6beta-chloro-5alpha-hydroxy-5,6-dihydrophysalin B 6BETA-CHLORO-5ALPHA-HYDROXY-5,6-DIHYDROPHYSALIN B 446269 Y 1.01 1.01 1.01 1 7.40140625 1 7.40140625 4.4819572368724 4.4819572368724 Yes 1.65137814995416 2.9194490131276 C28H33BrO9 C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]45C[C@@H]2[C@]6(O4)[C@@]3(C)OC(=O)[C@@]6(O)CC[C@H]7[C@H]5C[C@@H](O)[C@@]8(Br)CC=CC(=O)[C@]78C SCKCZQOQOZUREM-UXRCMFBVSA-N 5alpha-bromo-6beta-hydroxy-5,6-dihydrophysalin B 5ALPHA-BROMO-6BETA-HYDROXY-5,6-DIHYDROPHYSALIN B 446301 Y N, Y 0.263968253968254 0.898888888888889 0.0417460317460318 63 6.32567361111111 63 ultrapotent 8.076875 5.08284375 5.20620351353608 5.20620351353608 No 0.976305236010205 -0.123359763536079 C36H50N2O6 CO[C@@H]1C[C@H](OC(=O)N)[C@@H]2C=C[C@@H]3\C=C(/C)\C=C\[C@@H](C)[C@@H](OC(=O)\C=C\C=C(\C)/C=C/[C@]3(C)[C@@H]2C1)\C(=C\[C@@H](C)NC(=O)C)\C MLNSAHTXSCMXCL-LHUOHYFSSA-N SID518226, Superstolide B SUPERSTOLIDE B 446310 N, Y 0.26 0.76 0.26 4 6.66546875 4 6.66546875 3.79370565583057 3.79370565583057 Yes 1.75698099818466 2.87176309416943 C47H70O14 C[C@@H]1C[C@@]2(C)CC[C@@H](O2)[C@@]34CC[C@@](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 PTKFEDGHUVZLPL-LLUYWJARSA-N Pectenotoxin II PECTENOTOXIN II 446319 Y 0.972962962962963 1.01 0.417407407407407 27 8.0233189484127 27 7.99655385044643 6.38803463471503 7.22838636363636 Yes 7.50181818181818 1.10627095013549 0.768167486810071 C27H39NO5S C[C@H]1C\C=C\C(=C/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)\C AEAGZTSEFUFUKN-IVTUIJOQSA-N 10,11-didehyroepothilone D, 10,11-dihydroepothilone D 446427 Y 1.01 1.01 1.01 1 7.66354910714286 1 7.66354910714286 2.7641615531368 2.7641615531368 Yes 2.77246787491353 4.89938755400606 C26H37NO5S C[C@H]1C\C=C\C=C/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 ROFAAPRTXVOLLR-DFIDMPDGSA-N epothilone C6 EPOTHILONE C6 446478 Y 1.01 1.01 1.01 1 7.37103125 1 7.37103125 6.04634093825464 6.04634093825464 Yes 1.2190895824885 1.32469031174536 C28H43NO5S CC1CCC\C=C/C[C@H](OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C1)\C(=C\c2csc(C)n2)\C OEKZEWLHYAVWRB-GBPKLXHHSA-N epothilone I4 EPOTHILONE I4 446561 Y 1.01 1.01 0.71 20 5.34765922619048 20 5.34765922619048 4.34967656331818 4.26565309925863 Yes 1.25365544308324 1.08200612693185 C36H58N4O11S CCCCCCCC(C)C\C=C(/C)\C=C\C(=O)C(C)CCC1OC(=O)[C@H](CC(OS(=O)(=O)O)C(=O)N)NC(=O)[C@@H](C)CNC(=O)C(=C)NC(=O)C1C XLDIAUNLPWGNHO-NUPNHORYSA-N topostatin TOPOSTATIN 446621 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 7.69461607142858 3 7.69461607142858 3.53231276116463 3.53231276116463 Yes 2.17835072704366 4.16230331026395 C26H34O11 COc1cc2C[C@H](CO)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](c4ccc(O)c(OC)c4)c2cc1O AHYOMNWKYGMYMB-PBJGOBETSA-N (+)-isolariciresinol 3alpha-O-beta-D-glucopyranoside, (-)-isolariciresinol 3-alpha-O-beta-D-glucopyranoside 482509 N, Y 0.646363636363636 0.555454545454546 0.282727272727273 11 5.07383482142857 11 5.07383482142857 7.65701949464945 7.65701949464945 Yes 8.53784817128956 0.662638357519404 -2.58318467322088 C43H70N6O6S CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)N(C)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)C(C)C OJSUENRPBJADBN-KJTFKGMVSA-N Symplostatin 1, symplostatin 1 SYMPLOSTATIN 1 446686 Y 1.01 1.01 1.01 1 7.26849375 1 7.26849375 3.25972219149355 3.25972219149355 Yes 2.2297893265161 4.00877155850645 C26H39NO7S C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(CO)n3)\C FCCNKYGSMOSYPV-OKOHHBBGSA-N epothilone E EPOTHILONE E 446710 Y 1.01 1.01 1.01 1 10 1 10 5.50345833333333 5.50345833333333 Yes 1.81703928590356 4.49654166666667 C27H41NO6S CCc1nc(\C=C(/C)\[C@@H]2C[C@@H]3O[C@@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)cs1 TXXFZHIQMSBVAR-YGFYDDMGSA-N epothilone B10 EPOTHILONE B10 446730 Y 1.01 1.01 1.01 1 9.52803125 1 9.52803125 6.04412925376265 6.04412925376265 Yes 1.57641090221036 3.48390199623735 C27H41NO7 C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3coc(C)n3)\C WFXWKMLJLRBVHH-PVYNADRNSA-N epothilone G2 EPOTHILONE G2 447423 N, Y 0.892352941176471 0.421764705882353 0.480588235294118 17 6.88835 17 7.005859375 5.24508018445397 5.06227215894369 Yes 5.63333912783712 1.38393574170494 1.94358721605631 C26H24O11 COc1cc2c(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c4COC(=O)c4c(c5ccc6OCOc6c5)c2cc1OC AVYGDWFATMFGNJ-CTLTWMMTSA-N 4-O-(2-O-Methyl-alpha-L-arabinopyranosyl)diphyllin, 4-O-alpha-L-arabinosyldiphyllin, phyllanthusmin C ACUTISSIMALIGNAN A 448346 N, Y 1.01 0.635 0.76 8 7.04458984375 8 7.64396875 5.10322740181827 5.10322740181827 Yes 5.98571428571429 1.49786951435409 2.54074134818173 C30H27N3O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c6CN(Cc7ccc(OC)cc7)COc6ccc5nc34)C2=O FOBMKJBQKXQNAA-PMERELPUSA-N (18S)-18-ethyl-18-hydroxy-6-[(4-methoxyphenyl)methyl]-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,24}.0^{17,22}]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione 448347 N, Y 1.01 0.76 0.76 8 5.9791337890625 8 6.128125 4.64629187794506 4.64629187794506 Yes 6.20142857142857 1.31892811751429 1.48183312205494 C29H25N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c6CN(COc6ccc5nc34)c7ccccc7C)C2=O KGAFJSSKAQIRJF-LJAQVGFWSA-N (18S)-18-ethyl-18-hydroxy-6-(2-methylphenyl)-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,24}.0^{17,22}]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione 448406 N, Y 0.224285714285714 0.224285714285714 0.224285714285714 14 6.73347002551021 14 6.43411607142857 4.95536587528909 4.95536587528909 Yes 1.29841392812457 1.47875019613948 C27H45NO7 C[C@H](CCC(=O)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OOC(C)(C)OO5 XDIPEPBABHKXDO-CBPRZPMUSA-N 7alpha,12alpha-Dihydroxy-5beta-cholan-24-amide-3-spiro-6'-(3',3'-dimethyl-1',2',4',5'-tetraoxacyclohexane) 448415 Y 1.01 1.01 0.76 8 6.54222098214286 8 6.54222098214286 4.10382333622178 4.10382333622178 Yes 6.0725 1.59417705055647 2.43839764592108 C29H25N3O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c6CN(COc6ccc5nc34)c7ccccc7OC)C2=O YVMKIXSPLILJLH-LJAQVGFWSA-N (18S)-18-ethyl-18-hydroxy-6-(2-methoxyphenyl)-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,24}.0^{17,22}]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione 448416 Y 1.01 1.01 0.76 8 6.12754464285714 8 7.13546875 4.28153159400229 4.28153159400229 Yes 6.32428571428571 1.66656921555725 2.85393715599771 C29H25N3O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c6CN(COc6ccc5nc34)c7ccc(OC)cc7)C2=O MGXZCHNFTLNDPD-LJAQVGFWSA-N (18S)-18-ethyl-18-hydroxy-6-(4-methoxyphenyl)-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,24}.0^{17,22}]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione 448493 N, Y 1.01 0.76 0.76 8 5.19101328125 8 5.19101328125 5.55313904884989 5.55313904884989 Yes 6.13375 0.934788996923301 -0.36212576759989 C28H22ClN3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c6CN(COc6ccc5nc34)c7ccc(Cl)cc7)C2=O GJBMEHCJNGMIMQ-NDEPHWFRSA-N (18S)-6-(4-chlorophenyl)-18-ethyl-18-hydroxy-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,24}.0^{17,22}]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione 448588 N, Y 1.01 0.724285714285714 0.867142857142857 7 6.68395714285714 7 6.68395714285714 5.84387753922341 5.84387753922341 Yes 6.09571428571429 1.14375380010878 0.840079603633733 C28H20F3N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c6CN(COc6ccc5nc34)c7ccc(F)c(F)c7F)C2=O WDNQSYZAYAIIMQ-NDEPHWFRSA-N (18S)-18-ethyl-18-hydroxy-6-(2,3,4-trifluorophenyl)-8,20-dioxa-6,13,24-triazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,24}.0^{17,22}]pentacosa-1,3,9,11,13,15,17(22)-heptaene-19,23-dione 449377 N, Y 0.127647058823529 0.245294117647059 0.245294117647059 17 6.42420176820728 17 6.38555980282738 5.41905596206983 5.41905596206983 Yes 1.17835280674761 0.966503840757547 C26H19N7O7 CC(C)[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(C\C=C\c5coc(n5)c6coc(n6)c7coc1n7)n4 VVQHCGZWOCEBLR-YADGQWAMSA-N (12S,25E)-12-(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,31,32,33,34,35,36-heptaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one, METV 449992 N, Y 0.0766666666666667 0.343333333333333 0.0766666666666667 15 5.41244791666667 15 5.58025520833333 3.75433220748435 3.72956219271523 No 1.49622259128242 1.8506930156181 C26H39N5O2 COc1cc2nc(nc(NC3CCCCCC3)c2cc1OC)N4CCC(CC4)N5CCCC5 YBDCCURZNSZBBO-UHFFFAOYSA-N N-Cycloheptyl-6,7-dimethoxy-2-(4-pyrrolidine-1-ylpiperidine-1-yl)quinazolin-4-amine, N-cycloheptyl-6,7-dimethoxy-2-(4-(pyrrolidin-1-yl)piperidin-1-yl)quinazolin-4-amine, N-cycloheptyl-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine 450664 N, Y 1.01 0.787777777777778 0.787777777777778 9 6.30817708333334 9 6.30817708333333 5.82142715101856 5.82142715101856 Yes 5.07375 1.08361350570703 0.48674993231477 C42H53NO14S CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NS(=O)(=O)C(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C YCBXVNWEDOZQGQ-GBMYMWMNSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-(2-methylpropane-2-sulfonamido)-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 451001 N, Y 0.100909090909091 0.737272727272727 0.100909090909091 11 5.13317613636364 11 5.87063392857143 4.20417315336922 3.60118467129847 Yes 1.63019518975534 2.26944925727296 C25H30ClN5O2 COc1cc2nc(nc(Nc3ccc(Cl)cc3)c2cc1OC)N4CCC(CC4)N5CCCC5 HGXZQFOHAJZQST-UHFFFAOYSA-N N-(4-Chlorophenyl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine, N-(4-chlorophenyl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine 452074 N, Y 0.232222222222222 0.898888888888889 0.232222222222222 9 4.53719375000001 9 5.21209375000002 5.00423007553604 5.00423007553604 Yes 5.24666666666667 1.04153759346121 0.207863674463976 C24H20N2O6 COc1cc(C)cc2C(=O)C(=C(N)C(=O)c12)c3c(C)cc4C(=O)C=C(N)C(=O)c4c3OC UOXVCQMAYCSSEC-UHFFFAOYSA-N 3,3'-diaminodiospyrin dimethyl ether, 3,7'-diamino-1',5-dimethoxy-3',7-dimethyl-2,2'-binaphthyl-1,4,5',8'-tetraone 452571 N, Y 0.548461538461539 0.317692307692308 0.317692307692308 13 4.54245306776557 13 5.12434821428572 7.33739022435898 7.33739022435898 Yes 7.3125 0.698388399362173 -2.21304201007326 C32H54O6 C[C@@H](\C=C/C=C)[C@@H]1OC(=O)CC\C=C\[C@@H](C)[C@@H](O)C[C@H](O)\C=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC[C@@H](O)[C@@H]1C WTQJWQBSRLCJQM-SBZNQTHYSA-N 2,3-dihydrodictyostatin 452810 N, Y 0.81 0.51 0.91 10 4.37031428571429 10 5.01612053571429 4.87499417591144 4.87499417591144 Yes 4.82333333333333 1.0289490314676 0.14112635980285 C27H23BrN2O [Br-].COc1ccc(\C=C\c2c3[nH]c4ccccc4c3cc[n+]2Cc5ccccc5)cc1 CGEDXQYYKXCHDJ-ZUQRMPMESA-N 2-Benzyl-1-[(E)-2-(4-methoxy-phenyl)-vinyl]-9H-beta-carbolin-2-ium bromide 453224 N, Y 0.843333333333333 0.343333333333333 0.343333333333333 6 5.13105833333333 6 5.13105833333334 4.84424106103197 4.84424106103197 Yes 1.05920788595939 0.286817272301366 C21H14N2O2 COc1ccc(cc1)C(=O)c2cc(C#N)c3ccc4ccccc4n23 NTKUMBYAZUTEDY-UHFFFAOYSA-N 1-(4-methoxybenzoyl)pyrrolo[1,2-a]quinoline-3-carbonitrile 453373 N, Y 0.787777777777778 0.676666666666667 0.232222222222222 9 4.82650115740741 9 5.90695833333333 5.14116308601525 5.14116308601525 Yes 1.14895369676196 0.76579524731808 C23H14N4O O=C(c1ccc(cc1)n2ccnc2)c3cc(C#N)c4ccc5ccccc5n34 QIQNZDAUUYGSPV-UHFFFAOYSA-N 1-(4-(1H-imidazol-1-yl)benzoyl)-3-cyanopyrrolo[1,2-a]quinoline, 1-(4-(1H-imidazol-1-yl)benzoyl)pyrrolo[1,2-a]quinoline-3-carbonitrile 453385 N, Y 1.01 0.676666666666667 1.01 3 6.1669375 3 6.1669375 6.03438494999799 6.03438494999799 Yes 1.02196620717776 0.132552550002011 C43H59NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)CO)C(=C1C5(C)C)C OBIZUOYJIXHFKP-VQQGRJEZSA-N 10-O-acetyl-5'-hydroxybutitaxel 453725 N, Y 0.926666666666667 0.926666666666667 0.426666666666667 12 6.37550818452381 12 6.09067410714286 6.84466624133183 7.1046949490803 Yes 7.58433000048178 0.857274541805809 -1.01402084193744 C28H28O11 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](O)[C@H]1OC FCOQWUOWHWHTJP-DZXBDMBVSA-N 4-O-[3'', 4''-di-O-methyl-beta-D-xylopyranosyl]-diphyllin, Cleistanthin, Cleistanthin-A CLEISTANTHIN 453839 N, Y 0.454444444444444 0.898888888888889 0.343333333333333 9 5.9616435598545 9 5.9616435598545 6.45562285521667 6.45562285521667 Yes 0.92348076917737 -0.493979295362172 C19H11N3O4S O=C1NC2(CSC3=C2C(=O)c4ncccc4C3=O)C(=O)N1c5ccccc5 VQMSLWWFCNFOAR-UHFFFAOYSA-N (+/-)-1-Phenyl-2'H-spiro[imidazolidine-4,3'-thieno[2,3-g]quinoline]-2,4',5,9'-tetraone 453848 Y 1.01 1.01 0.81 5 5.15225556923919 5 5.15225556923919 6.33130597582114 6.33130597582114 Yes 0.813774533866367 -1.17905040658195 C22H23NO5 CNc1ccc2cc(OC)ccc2c1C(=O)c3cc(OC)c(OC)c(OC)c3 LSOMULSNADXHBQ-UHFFFAOYSA-N 2-(N-methylamino)-6-methoxy-1-(3',4',5'-trimethoxybenzoyl)naphthalene 453919 N, Y 0.41 0.71 0.31 10 5.57616696428572 10 5.57616696428572 6.05440377764049 6.05440377764049 Yes 0.921010089363226 -0.47823681335477 C19H10ClN3O4S Clc1ccc(cc1)N2C(=O)NC3(CSC4=C3C(=O)c5ncccc5C4=O)C2=O VMHZPMBRTFQLHS-UHFFFAOYSA-N (+/-)-1-(4-Chlorophenyl)-2'H-spiro[imidazolidine-4,3'-thieno[2,3-g]quinoline]-2,4',5,9'-tetraone 453920 N, Y 0.454444444444444 0.898888888888889 0.343333333333333 9 6.07901587301588 9 6.07901587301588 5.32567839169549 5.32567839169549 Yes 1.14145380661647 0.75333748132039 C20H13N3O5S COc1ccc(cc1)N2C(=O)NC3(CSC4=C3C(=O)c5ncccc5C4=O)C2=O RWWHHCTYSWQXOA-UHFFFAOYSA-N (+/-)-1-(4-Methoxyphenyl)-2'H-spiro[imidazolidine-4,3'-thieno[2,3-g]quinoline]-2,4',5,9'-tetraone 453922 N, Y 0.121111111111111 0.898888888888889 0.343333333333333 9 5.37522378472222 9 5.37522378472222 4.21768937546737 4.21768937546737 Yes 1.27444752474845 1.15753440925485 C18H10N4O4S O=C1NC2(CSC3=C2C(=O)c4ncccc4C3=O)C(=O)N1c5ccncc5 URKMVTNTRSBXHE-UHFFFAOYSA-N (+/-)-1-(Pyridin-4-yl)-2'H-spiro[imidazolidine-4,3'-thieno[2,3-g]quinoline]-2,4',5,9'-tetraone 453923 N, Y 0.41 0.81 0.31 10 6.89775714285715 10 6.89775714285715 4.77726481610658 4.77726481610658 Yes 1.4438716312316 2.12049232675057 C21H16N4O4S CN(C)c1ccc(cc1)N2C(=O)NC3(CSC4=C3C(=O)c5ncccc5C4=O)C2=O GFUQYTODWIEYAX-UHFFFAOYSA-N (+/-)-1-(4-(Dimethylamino)phenyl)-2'H-spiro[imidazolidine-4,3'-thieno[2,3-g]quinoline]-2,4',5,9'-tetraone 454020 N, Y 0.454444444444444 0.898888888888889 0.343333333333333 9 6.39780505952381 9 6.39780505952381 5.25101045325935 5.25101045325935 Yes 1.21839503396011 1.14679460626446 C23H20N4O4S CCN(CC)c1ccc(cc1)N2C(=O)NC3(CSC4=C3C(=O)c5ncccc5C4=O)C2=O SEHVPBXORALIPC-UHFFFAOYSA-N (+/-)-1-(4-(Diethylamino)phenyl)-2'H-spiro[imidazolidine-4,3'-thieno[2,3-g]quinoline]-2,4',5,9'-tetraone 454022 N, Y 0.454444444444444 0.898888888888889 0.343333333333333 9 6.73868253968255 9 6.73868253968255 5.13077749508362 5.13077749508362 Yes 1.31338428652181 1.60790504459893 C21H15N3O4S CCc1ccc(cc1)N2C(=O)NC3(CSC4=C3C(=O)c5ncccc5C4=O)C2=O PFNRWTLIQMEHPQ-UHFFFAOYSA-N (+/-)-1-(4-Ethylphenyl)-2'H-spiro[imidazolidine-4,3'-thieno[2,3-g]quinoline]-2,4',5,9'-tetraone 454065 Y 0.867142857142857 1.01 0.581428571428571 7 6.29611458333333 7 6.14432291666667 4.65525522468499 4.65525522468499 Yes 1.3198681103639 1.48906769198168 C23H19NO6 CCOC(=O)c1cc2cc(OC)c(OC)cc2c3cnc4cc5OCOc5cc4c13 AEFNAJHQIXFGJO-UHFFFAOYSA-N 2,3-Dimethoxy-8,9-methylenedioxybenzo[i]phenanthridine-11-carboxylic acid ethyl ester 454087 N, Y 0.454444444444444 0.898888888888889 0.343333333333333 9 5.21346875 9 5.21346875 3.51270169664188 3.51270169664188 Yes 1.48417634067363 1.70076705335812 C24H21N3O4S CCCCCc1ccc(cc1)N2C(=O)NC3(CSC4=C3C(=O)c5ncccc5C4=O)C2=O CNHTXGFKRXLTSK-UHFFFAOYSA-N (+/-)-1-(4-Pentylphenyl)-2'H-spiro[imidazolidine-4,3'-thieno[2,3-g]quinoline]-2,4',5,9'-tetraone 454089 N, Y 0.454444444444444 0.787777777777778 0.343333333333333 9 5.61847430555556 9 5.61847430555556 4.24902179853069 4.24902179853069 Yes 1.32229830110507 1.36945250702487 C19H12N4O4S O=C1NN(C(=O)C2(CSC3=C2C(=O)c4ncccc4C3=O)N1)c5ccccc5 WGKFUFBYBCYABN-UHFFFAOYSA-N (+/-)-1'-Phenyl-2H-spiro[thieno[2,3-g]quinoline-3,5'-[1,2,4]triazinane]-3',4,6',9-tetraone 454129 Y 0.867142857142857 1.01 0.581428571428571 7 6.28630729166667 7 6.2778140625 5.53692179241791 5.53692179241791 Yes 1.13380941574733 0.74089227008209 C22H18N2O6 COc1cc2cc(CC[N+](=O)[O-])c3c(cnc4cc5OCOc5cc34)c2cc1OC NHFSUFGXESCTBQ-UHFFFAOYSA-N 11-(2-Nitroethyl)-2,3-dimethoxy-8,9-methylenedioxybenzo[i]phenanthridine 454146 N, Y 0.454444444444444 0.565555555555556 0.343333333333333 9 5.25855753968255 9 5.25855753968255 4.57450843597523 4.57450843597523 Yes 1.14953499666276 0.684049103707322 C20H14N4O4S Cc1ccc(cc1)N2NC(=O)NC3(CSC4=C3C(=O)c5ncccc5C4=O)C2=O DJMAZMQCAGJMQH-UHFFFAOYSA-N (+/-)-1'-p-tolyl-2H-spiro[thieno[2,3-g]quinoline-3,5'-[1,2,4]triazinane]-3',4,6',9-tetraone 454148 Y 0.454444444444444 1.01 0.343333333333333 9 5.49478356481482 9 5.49478356481481 3.54791638815156 3.54791638815156 Yes 1.54873536004538 1.94686717666325 C20H14N4O5S COc1ccc(cc1)N2NC(=O)NC3(CSC4=C3C(=O)c5ncccc5C4=O)C2=O WSGPGBRUDKIIGH-UHFFFAOYSA-N (+/-)-1'-(4-Methoxyphenyl)-2H-spiro[thieno[2,3-g]quinoline-3,5'-[1,2,4]triazinane]-3',4,6',9-tetraone 454215 Y N, Y 0.255283018867925 0.991132075471698 0.0477358490566038 106 5.15491457771788 106 potent 7.38275 6.98876083887043 3.75614288461115 3.69181216757197 No 1.89304344902975 3.29694867129846 C15H23NO5 CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O NFDQYBUVHVRNNY-UHFFFAOYSA-N Resactin A, SID92763324, SID94897, Streptovitacin A RESACTIN A 454599 N, Y 0.51 0.343333333333333 0.676666666666667 6 7.3929375 6 7.3929375 5.56759491947575 5.56759491947575 Yes 5 1.32785118294779 1.82534258052425 C15H16N2O7 NC(=O)N1Cc2c(O)c3OCOc3cc2C4=C[C@H](O)[C@@H](O)[C@@H](O)[C@H]14 IMVOQPLVLVQYKB-PMEZXALUSA-N (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridine-5(6H)-carboxamide 454600 N, Y 0.438571428571429 0.867142857142857 0.581428571428571 7 5.81710714285714 7 5.2389375 5.56718226489545 5.56718226489545 Yes 5 0.941039335650058 -0.328244764895451 C16H17NO7 CC(=O)N1Cc2c(O)c3OCOc3cc2C4=C[C@H](O)[C@@H](O)[C@@H](O)[C@H]14 DYKBYYDXVDDTJK-BTQDYEIMSA-N 1-((2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5(6H)-yl)ethanone 454766 Y 1.01 1.01 0.343333333333333 3 5.12314513888889 3 5.12314513888889 6.16786395410022 6.16786395410022 Yes 0.830619024189593 -1.04471881521133 C48H74N6O10S2 CCCCCC(=O)N[C@@H](CSCCOCCOCCSC[C@H](NC(=O)CCCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)O WAALCGPOMBSLPL-LSLOANPCSA-N (2S,5S,8R,21R,24S)-1-amino-2,24-dibenzyl-8,21-dihexanamido-5-isobutyl-1,4,7,22-tetraoxo-13,16-dioxa-10,19-dithia-3,6,23-triazapentacosan-25-oic acid 455206 N, Y 0.41 0.61 0.41 5 5.15653125 5 5.15653125 4.29946630203779 4.29946630203779 Yes 1.19934217127274 0.857064947962209 C21H24N2O5S COc1ccc(cc1OC)C2NC(=S)NC(=C2)c3cc(OC)c(OC)c(OC)c3 VVTMFGCHLOATIO-UHFFFAOYSA-N 4-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrimidine-2(1H)-thione 455239 N, Y 0.438571428571429 0.724285714285714 0.581428571428571 7 7.34463839285714 7 7.34463839285714 3.88498013404309 3.88498013404309 Yes 1.89052148001941 3.45965825881405 C36H30Cl2N2O13 Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(ccc2N(CC(=O)O)CC(=O)O)C3=C4C=C(Cl)C(=O)C=C4Oc5cc(O)c(Cl)cc35)c1 OZLGRUXZXMRXGP-UHFFFAOYSA-N 2,2'-(2-(2-(2-(bis(carboxymethyl)amino)-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy)ethoxy)-4-methylphenylazanediyl)diacetic acid, Fluo-3, [(2-{2-[2-(Bis-carboxymethyl-amino)-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)-phenoxy]-ethoxy}-4-methyl-phenyl)-carboxymethyl-amino]-acetic acid 455580 Y 0.867142857142857 1.01 0.581428571428571 7 7.62423788265306 7 7.57415625 4.91808164792818 4.91808164792818 Yes 6.398 1.54006313685149 2.65607460207182 C28H21NO9 O[C@@H]1[C@@H](OC(=O)c2ccccc2)C=C3[C@@H](NC(=O)c4c(OC(=O)c5ccccc5)c6OCOc6cc34)[C@@H]1O SHYATGLZAWTQBW-MKWLTTDUSA-N (2S,3S,4S,4aR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,6-hexahydro-[1,3]dioxolo[4,5-j]phenanthridine-2,7-diyl dibenzoate 455811 Y 1.01 1.01 1.01 8 6.83365178571428 8 6.83365178571428 5.83627884990123 5.83627884990123 Yes 1.17089192642499 0.997372935813045 C45H55NO13 CC(=O)O[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C(=C)[C@H]3C[C@@]4(CC(=O)C(=C4[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)C)[C@]13C)C)C(C)(C)O NEOMCXLQMWTWOB-JNBLOHEYSA-N (3aS,4aR,6S,8S,8aS,9R,10R)-10-(benzoyloxy)-6-((2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyloxy)-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-8,9-diyl diacetate 455812 Y 1.01 1.01 1.01 8 5.5790625 8 5.5790625 6.02601575144462 6.02601575144462 Yes 0.925829392109128 -0.44695325144462 C47H57NO15 CC(=O)O[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C(=C)[C@H]3[C@H](OC(=O)C)[C@@]4(CC(=O)C(=C4[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)C)[C@]13C)C)C(C)(C)O XLFDLKGBYJBSHD-ORMWVESRSA-N (3aS,4S,4aR,6S,8S,8aS,9R,10R)-10-(benzoyloxy)-6-((2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyloxy)-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-2-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-4,8,9-triyl triacetate 455813 Y 1.01 1.01 1.01 8 6.76924553571428 8 6.76924553571427 5.15312317445349 5.15312317445349 Yes 1.31361997502266 1.61612236126078 C45H57NO13 CC(=O)O[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C(=C)[C@H]3C[C@@]4(C[C@H](O)C(=C4[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)C)[C@]13C)C)C(C)(C)O UTIQIWHGNHJGDF-UEECEACUSA-N (2S,3aS,4aR,6S,8S,8aS,9R,10R)-10-(benzoyloxy)-6-((2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyloxy)-2-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-8,9-diyl diacetate 455814 Y 1.01 1.01 1.01 8 6.76924553571428 8 6.76924553571427 5.27770650778683 5.27770650778683 Yes 1.28261121108701 1.49153902792744 C45H57NO13 CC(=O)O[C@H]1C[C@H](O)C(=C)[C@H]2C[C@@]3(C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(=C3[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)C)[C@]12C)C)C(C)(C)O AUCLMLUCQCSFGR-UEECEACUSA-N (2S,3aS,4aR,6S,8S,8aS,9R,10R)-10-(benzoyloxy)-2-((2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyloxy)-6-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-8,9-diyl diacetate 455815 N, Y 0.26 0.135 1.01 8 5.43131919937421 8 5.43131919937421 4.96646091051124 4.96646091051124 Yes 1.09359950621561 0.464858288862973 C59H74N2O17 CC(=O)O[C@H]1C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)C(=C)[C@H]3C[C@@]4(C[C@H](OC(=O)C(O)C(NC(=O)OC(C)(C)C)c5ccccc5)C(=C4[C@@H](OC(=O)c6ccccc6)[C@H](OC(=O)C)[C@]13C)C)C(C)(C)O FIBBMFYZXFLVEU-ZRMAVHQWSA-N (2S,3aS,4aR,6S,8S,8aS,9R,10R)-10-(benzoyloxy)-6-((2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyloxy)-2-(3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyloxy)-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-8,9-diyl diacetate 456059 N, Y 0.945483870967742 0.0261290322580645 0.671290322580645 62 5.07004032258065 62 5.539875 5.17054235943778 5.17054235943778 Yes 1.0714301546893 0.36933264056222 C32H50O10 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]7O[C@@]8(C)CC[C@@H]1[C@@]27OO8 ROQIHFFCAPNSHV-ZCWZGXLASA-N NSC-698678 456061 N, Y 0.96 0.36 0.66 60 5.4215 60 5.7799375 4.56672440770642 4.56672440770642 Yes 1.26566374144371 1.21321309229358 C34H54O10 C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCCCCO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]7O[C@@]8(C)CC[C@@H]1[C@@]27OO8 VPDQWAVYXGGNCM-SWTDCUNCSA-N NSC-709308 456267 N, Y 1.01 0.51 1.01 2 6.42466897482015 2 7.07375000000001 3.49413014070255 4.01184104356368 Yes 1.76321791496416 3.06190895643633 C21H18N2O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(C(C)c4cc5ccccc5nc34)C2=O OYRWIKAZKQTRNP-CLPBESLVSA-N 20-OH-5-methylcamptothecin 456313 Y 1.01 1.01 1.01 2 5.88620089285714 2 7.24737053571429 3.04204983894773 4.06188131298781 Yes 1.78423985765929 3.18548922272648 C20H15FN2O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N([C@H](F)c4cc5ccccc5nc34)C2=O LAFCFALJAUPGOM-PXNSSMCTSA-N 20-OH-5beta-fluorocamptothecin 456314 N, Y 1.01 0.51 1.01 2 5.88620089285714 2 7.24737053571429 3.04204983894773 4.06188131298781 Yes 1.78423985765929 3.18548922272648 C20H15FN2O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N([C@@H](F)c4cc5ccccc5nc34)C2=O LAFCFALJAUPGOM-XLIONFOSSA-N 20-OH-5alpha-fluorocamptothecin 456402 Y 1.01 1.01 1.01 2 6.421765625 2 7.08290625 4.32670488174363 4.43146698052169 Yes 1.59832089038068 2.65143926947831 C20H17N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(C(N)c4cc5ccccc5nc34)C2=O HCGGMYFRHMOKCT-OZBJMMHXSA-N 20-OH-5-NH2-camptothecin 457999 N, Y 0.100909090909091 0.373636363636364 0.373636363636364 11 6.40402840909091 11 5.42239583333333 4.59860428131617 4.5192348961627 Yes 1.19984819508663 0.903160937170633 C22H17ClF4N4O3S OC(=O)C1CCN(CC1)c2ncc(cc2Cl)C(=O)Nc3nc(cs3)c4cccc(c4F)C(F)(F)F HRCPSKADZFSMPG-UHFFFAOYSA-N 1-(3-chloro-5-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-ylcarbamoyl)pyridin-2-yl)piperidine-4-carboxylic acid 458152 N, Y 0.676666666666667 0.565555555555556 0.232222222222222 9 5.78508125 9 6.03419375 4.66447469504615 4.70602035608132 Yes 1.28222856966659 1.32817339391868 C28H26N8O4 Nc1ncnc2c1nc(NCc3ccc4ncccc4c3)n2[C@@H]5O[C@H](COCc6ccc(cc6)C#N)[C@@H](O)[C@H]5O DKJUQSPQYGQPBH-VBHAUSMQSA-N 4-((((2R,3S,4R,5R)-5-(6-amino-8-(quinolin-6-ylmethylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)methyl)benzonitrile, 4-((2R,3S,4R,5R)-5-{6-Amino-8-[(quinolin-6-ylmethyl)-amino]-purin-9-yl}-3,4-dihydroxytetrahydrofuran-2-ylmethoxymethyl)-benzonitrile 460997 Y 1.01 1.01 0.51 2 6.03881770833333 2 6.28342708333333 7.00429871981085 6.30306244004658 Yes 0.996884791020235 -0.0196353567132501 C30H42N2O9 CO[C@H]1C[C@H](C)CC2=C(OC)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)\C)\C)C2=O CNRHKAUBQSMJQZ-WTHQLRERSA-N 11-O-methylgeldanamycin 461069 Y 0.724285714285714 1.01 0.152857142857143 7 6.47740029761905 7 6.41242708333333 6.3077112137823 6.63860437756661 Yes 6.72333333333333 0.96592999350924 -0.22617729423328 C29H41N3O8 CO[C@H]1C[C@H](C)CC2=C(N)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)\C)\C)C2=O SNRSEQDGBBEYFO-GCGPMOFOSA-N (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate 461072 Y 0.724285714285714 1.01 0.152857142857143 7 5.51715922619048 7 6.41330208333333 6.55445843602609 6.54488755112621 Yes 6.88333333333333 0.979894923057886 -0.131585467792879 C32H45N3O8 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)\C)\C)C2=O DSNWRNSIONQZHM-FXJDRAAHSA-N (8S,9S,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate 461095 Y 1.01 1.01 0.51 2 6.78661458333333 2 6.78661458333333 4.73030819268726 3.91090531922732 Yes 1.73530526294463 2.87570926410601 C31H42N4O8 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/1=N\O)\C)\C)C2=O CTLKMQDBMKOTAF-UEWHUCHOSA-N (8S,9S,12S,13E,14S,16R)-19-(azetidin-1-yl)-13-(hydroxyimino)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate 461331 N, Y 0.718333333333333 0.343333333333333 0.0516666666666667 24 5.55816317429098 24 6.0673574697391 5.46954820322542 5.52548729761329 No 1.09806739983999 0.541870172125814 C23H26BN3O4S OB(O)CCCCC[C@H](NC(=O)c1cncs1)C(=O)Nc2cccc(c2)c3ccccc3 KWEAONYBPFXGPU-FQEVSTJZSA-N (S)-7-(Biphenyl-3-ylamino)-7-oxo-6-(thiazole-5-carbonylamino)heptylboronic acid 461497 Y 0.76 1.01 1.01 4 6.8648552827381 4 6.8648552827381 7.1190371887831 7.1190371887831 Yes 6.86904367639507 0.96429546590296 -0.254181906045003 C32H48O8 CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C LMJMTWXDWFWZHV-OBTWUPKTSA-N 25-O-acetylcucurbitacin F, 25-acetylcucurbitacin F 461499 Y 0.676666666666667 1.01 1.01 3 6.95491666666667 3 6.95491666666667 5.84852312648967 5.84852312648967 Yes 7.18661562340881 1.18917485940439 1.106393540177 C30H44O6 CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C KMFVVUWIGLRRLZ-NTLQYXAJSA-N 2-deoxycucurbitacin D 461535 N, Y 0.41 0.41 0.81 5 5.18446875 5 5.18446875 4.89901880175588 4.89901880175588 Yes 4.14453271728887 1.05826675907874 0.28544994824412 C28H50O6 CC(C)[C@](O)(CO)CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C UIFHHMHOQPQDQO-VOPWKURJSA-N (24S)-24-methyl-5alphacholestane-3beta,4beta,6alpha,15beta,24,241-hexol CERTONARDOSTEROL B4 461631 Y Y 0.326455696202532 1.01 0.0986075949367089 79 6.04699780741411 79 mild 6.04957142857143 6.16866964285714 5.76946923953084 5.7105000331328 Yes 1.08023283549006 0.458169609724345 C28H33NO7 C[C@H]1C\C=C\[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]4[C@H](Cc5ccccc5)NC(=O)[C@@]24OC(=O)O\C=C\[C@@](C)(O)C1=O LAJXCUNOQSHRJO-ZYGJITOWSA-N Cytochalasin E, SID445380 CYTOCHALASIN E 461638 Y 0.176666666666667 1.01 0.343333333333333 6 5.43120625 6 5.61829166666667 4.80409263679436 4.80409263679436 Yes 4.91645394854993 1.16948029345571 0.814199029872309 C30H44O7 COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@@]4(C[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]5(C)CC=C(C)C[C@@]25O)[C@@H](C)O MYRCCYOWAVWIKR-NHBPQBDCSA-N Galphimine B, galphimine B GALPHIMINE B 461658 Y 0.898888888888889 1.01 0.787777777777778 9 6.57840277777778 9 6.57840277777778 5.76194524817842 5.76194524817842 Yes 7.07007694700867 1.14169824502541 0.816457529599358 C27H36O11 CC[C@](C)(OC(=O)C)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@H]4[C@@H](O)[C@@H]3O)C)OC1=O FXMIXHYJCNZLFE-ZXNWRKIUSA-N quassimarin QUASSIMARIN 461659 Y 0.176666666666667 1.01 0.343333333333333 6 6.92861354166667 6 7.140375 4.95719834345741 4.95719834345741 Yes 4.91645394854993 1.44040534698878 2.18317665654259 C30H44O8 COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]5(C)CC=C(C)C[C@@]25O HRMXSRHLUOTLBH-PJFLNFRUSA-N Galphimine A, galphimine A GALPHIMINE A 461694 N, Y 0.779230769230769 0.471538461538462 0.702307692307692 13 4.88702884615385 13 7.10978125 4.73277074037402 4.73277074037402 Yes 1.502245014606 2.37701050962598 C20H19NO9 CC(=O)O[C@H]1C=C2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@H](OC(=O)C)[C@@H]1OC(=O)C UYVVJANCFXPLCX-MANSERQUSA-N 2,3,4-O-triacetyllycoricidine, Acetic acid (2S,3R,4S,4aR)-3,4-diacetoxy-6-oxo-2,3,4,4a,5,6-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-2-yl ester, Lycoricidine triacetate LYCORICIDINE TRIACETATE 461696 N, Y 0.867142857142857 0.152857142857143 1.01 7 5.13999107142857 7 5.8866875 5.39486004770538 5.39486004770538 Yes 1.09116593348956 0.49182745229462 C20H21NO9 CC(=O)O[C@H]1C[C@H]2[C@@H](NC(=O)c3cc4OCOc4cc23)[C@H](OC(=O)C)[C@@H]1OC(=O)C PFRIIIIZSBDKMP-QKPHTXKDSA-N 2,3,4-Triacetoxy-7-deoxy-trans-dihydronarciclasine 461993 N, Y 0.343333333333333 0.954444444444444 0.135 72 5.24082552083333 72 5.657703125 5.80196164024126 5.80196164024126 Yes 0.97513625146352 -0.144258515241261 C32H58N2O8 CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@H](NC(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)C)C(=O)N(C)C1 PFRKTXMXGDERHT-UCDUEDMDSA-N Bengamide B, SID503271, bengamide B BENGAMIDE B 461996 Y 1.01 1.01 0.51 2 6.353875 2 6.353875 3.84249704363727 3.84249704363727 Yes 1.65357967171927 2.51137795636273 C32H58N2O8 CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)C)C(=O)N[C@H]1CC[C@@H](CNC1=O)OC(=O)CCCCCCCCCCCC(C)C UOYYVGZKHDRMEE-RDKMJLGKSA-N Bengamide L BENGAMIDE L 462087 N, Y 0.919090909090909 0.191818181818182 0.100909090909091 11 4.60451704545455 11 5.34089583333333 3.95231787330022 4.26373979857563 Yes 1.25263174716186 1.0771560347577 C30H24O11 O[C@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c6ccc(O)cc6)c7ccc(O)c(O)c7 GVKLXAPXNKDQGB-TXZJYACMSA-N Geranin B, epi-catechin-(4beta->8, 2beta->O->7)-afzelechin GERANIN B 462111 Y 0.885 1.01 0.135 8 6.1723109375 8 6.04588839285715 4.59909144928705 4.68062913203776 Yes 1.29168285337424 1.36525926081939 C49H68N8O10 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4ccc(OCC=C(C)C)cc4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC1=O FLMLQOUFYRJGJD-XANOLGTJSA-N cyclo[-Ptyr-Leu-Tyr-Pro(1)-Ile-Asn-Pro(2)-] PRENYLAGARAMIDE B 462262 Y 0.724285714285714 1.01 1.01 7 8.15680803571429 7 8.15680803571429 5.99143527495559 5.99143527495559 Yes 6.84820363053399 1.36141135827838 2.1653727607587 C29H29NO8 COc1ccc(cc1)[C@@]23Oc4cc5OCOc5c(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c6ccccc6)C(=O)N(C)C VBEWJSMISIWDQM-NPWWZGLVSA-N Aglaroxin, aglaroxin A AGLAROXIN A 462268 N, Y 0.51 0.26 1.01 4 4.99464107142857 4 4.99464107142857 5.49212287939558 5.49212287939558 Yes 4.81954393554187 0.9094190317858 -0.49748180796701 C36H40N2O9 COc1ccc(cc1)[C@@]23Oc4cc5OCOc5c(OC)c4[C@@](O)([C@@H]2O)[C@H]([C@@H]3C(=O)N6CCCC6NC(=O)CC(C)C)c7ccccc7 OGUVNAOFGVQDDN-CLHBKLHHSA-N (-)-1-[(2R,3S,4R,5R,10S)-2,3,4,5-tetrahydro-5,10-dihydroxy-2-(4-methoxyphenyl)-6-methoxy-7,8-methylenedioxy-4-phenyl-2,5-methano-1-benzoxepin-3-carbonyl]-2-(3-methylbutanoylamino)pyrrolidine ISOEDULIRIN A 462269 N, Y 0.51 0.51 1.01 4 4.99464107142857 4 4.99464107142857 5.49212287939558 5.49212287939558 Yes 4.81954393554187 0.9094190317858 -0.49748180796701 C36H40N2O9 COc1ccc(cc1)[C@@]23Oc4cc5OCOc5c(OC)c4[C@@](O)([C@@H]2O)[C@@H]([C@H]3C(=O)N6CCCC6NC(=O)CC(C)C)c7ccccc7 OGUVNAOFGVQDDN-RFUDJDMXSA-N (-)-1-[(2R,3R,4S,5R,10S)-2,3,4,5-tetrahydro-5,10-dihydroxy-2-(4-methoxyphenyl)-6-methoxy-7,8-methylenedioxy-4-phenyl-2,5-methano-1-benzoxepin-3-carbonyl]-2-(3-methylbutanoylamino)pyrrolidine EDULIRIN B 462419 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 7.16578125 3 7.16578125 3.81213897614874 3.81213897614874 Yes 1.87972718068094 3.35364227385126 C29H27NO10 COC(=O)c1c(C)ccc2c(O)c3C(=O)c4c(O)cc5c(O[C@@H]6O[C@@]5(C)[C@H](O)[C@H]([C@@H]6O)N(C)C)c4C(=O)c3cc12 ZIOYGSZIUMVQSO-CWOXXLDKSA-N nogalarene NOGALARENE 462420 N, Y 0.41 0.876666666666667 0.61 15 5.72759047619048 15 6.01204017857143 5.92077517154166 5.92077517154166 Yes 5.93327765877377 1.0154143679477 0.0912650070297705 C23H22O7 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)CO ZJMLELXRQUXRIU-HBGVWJBISA-N amorphigenin AMORPHIGENIN 462433 Y 0.343333333333333 1.01 0.676666666666667 3 5.42676736111111 3 5.42676736111111 4.21685949426422 4.21685949426422 Yes 1.28692155109569 1.20990786684689 C29H31NO11 COC(=O)[C@@H]1c2cc3C(=O)c4c5O[C@@H]6O[C@@](C)([C@H](O)[C@H]([C@@H]6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c2CC[C@]1(C)O LIUWFJINGKUEER-FVZHCNHXSA-N 7-deoxynogalarol 462523 N, Y 0.81 0.61 0.61 5 6.7945813554253 5 6.7945813554253 5.66991372657692 5.66991372657692 Yes 5.4 1.19835709731819 1.12466762884838 C56H82O19 CCC(C)C(=O)O[C@H]1[C@H](OC(=O)\C=C\c2ccccc2)C(C)(C)C[C@H]3C4=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)[C@@H](O)[C@@H](O)[C@@]13CO VWGRQOQBKGDNRR-YJIUYGCQSA-N 3-beta-O-[beta-D-glucopyranosyl-(1->2)-beta-D-glucuronopyranosyl]-21beta-O-cinnamoyl-22alpha-O-(2-methylbutanoyl)-R1-barrigenol SYMPLOCOSOSIDE N 462524 N, Y 0.61 0.21 0.61 5 6.2157333846748 5 6.2157333846748 3.86786921883833 3.86786921883833 Yes 5.278 1.60701746439649 2.34786416583647 C59H92O22 CC(=CCC\C(=C/C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](OC(=O)C)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO)\C)C KQRCDMCWOCFTFN-OTTLVRDMSA-N 3-beta-O-{[beta-D-glucopyranosyl-(1->2)]-[alpha-l-arabinofuranosyl-(1->4)]-beta-D-(3-O-acetyl)-glucuronopyranosyl}-22alpha-O-[(2Z)-3,7-dimethyl-2,6-octadienoyl]-A1-barrigenol SYMPLOCOSOSIDE O 462527 N, Y 0.61 0.61 0.61 5 6.79438880233426 5 6.79438880233425 5.90803068406948 5.90803068406948 Yes 5.294 1.15002598423444 0.886358118264774 C57H90O19 CCC(C)C(=O)O[C@H]1[C@H](OC(=O)\C=C(\C)/CCC=C(C)C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO ORGUHEZYVWCXQM-PDIAMSGGSA-N 3-beta-O-[beta-D-glucopyranosyl-(1->2)-beta-D-glucuronopyranosyl]-21beta-O-[(2Z)-3,7-dimethyl-2,6-octadienoyl]-22alpha-O-(2-methylbutanoyl)-R1-barrigenol SYMPLOCOSOSIDE R 462528 N, Y 0.61 0.21 0.61 5 6.61898255233426 5 6.61898255233425 5.97565618457971 5.97565618457971 Yes 5.144 1.10765786181184 0.643326367754544 C57H90O19 CCC(C)C(=O)O[C@H]1[C@H](OC(=O)\C=C(/C)\CCC=C(C)C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO ORGUHEZYVWCXQM-XUFQKQDVSA-N 3-beta-O-[beta-D-glucopyranosyl-(1->2)-beta-D-glucuronopyranosyl]-21beta-O-[(2E)-3,7-dimethyl-2,6-octadienoyl]-22alpha-O-(2-methylbutanoyl)-R1-barrigenol 462532 N, Y 0.41 0.41 0.61 5 5.20222859499371 5 5.20222859499371 4.55412535711299 4.55412535711299 Yes 5.08 1.14231124245811 0.64810323788072 C61H98O21 CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C5[C@@H]6CC(C)(C)C[C@H](OC(=O)\C=C(\C)/CCC=C(C)C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]45C)C2(C)C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H]1O[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O KEDJBUGHODJQAX-DNTIVQIWSA-N symplocososide F SYMPLOCOSOSIDE F 462533 N, Y 1.01 0.41 0.61 5 5.4065625 5 5.4065625 5.4826091243207 5.4826091243207 Yes 5.738 0.986129482770647 -0.0760466243206999 C64H100O24 CCC(C)C(=O)O[C@H]1[C@H](OC(=O)\C=C(\C)/CCC=C(C)C)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](OC(=O)C)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@@H](O)[C@@]12CO IGZKUEHSCWAURC-MWQVYKFBSA-N symplocososide G SYMPLOCOSOSIDE G 462536 Y 1.01 1.01 0.61 5 5.08925284090909 5 5.08925284090909 5.64507486673031 5.64507486673031 Yes 5.712 0.901538590905676 -0.55582202582122 C66H96O24 CC(=CCC\C(=C/C(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@]3(CO)[C@H](O)[C@H](O)[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@H](OC(=O)C)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(=O)O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]3CC1(C)C)\C)C FCZPZIOLLOUAGS-TYFCTVMQSA-N symplocososide J SYMPLOCOSOSIDE J 462538 N, Y 1.01 0.61 0.61 5 7.73707879935588 5 7.73707879935588 5.29882618300954 5.29882618300954 Yes 5.598 1.46014957504447 2.43825261634634 C61H92O22 CCC(C)C(=O)O[C@H]1[C@H](OC(=O)\C=C\c2ccccc2)C(C)(C)C[C@H]3C4=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)[C@@H](O)[C@@H](O)[C@@]13CO WCMQRJXNEXZPQG-XPXIFJCDSA-N symplocososide X SYMPLOCOSOSIDE X 462826 N, Y 0.76 0.76 0.76 4 4.62118794642857 4 5.08352678571428 2.06613947659905 2.06613947659905 Yes 2 2.46039865328065 3.01738730911523 C26H26O9 COc1cc(O)c2OC(C)(C)[C@H]3CC4=C(Oc5c(\C=C(/O)\C(C)(C)O)c(O)cc(O)c5C4=O)c1c23 SANABEXHOAVUFX-MSBCHBQFSA-N 5,5a,6-trihydro-1,3,8-trihydroxy-1-methoxy-11-(2',3'-dihydroxy-3'-methyl-1-butenyl)-5,5,dimethylbenzofuro[3,3a,4:ab]xanthen-7-one CYCLOARTELASTOXANTHENDIOL 462862 Y 1.01 1.01 1.01 1 7.0087125 1 7.0087125 4.17566804997287 4.17566804997287 Yes 1.67846495845031 2.83304445002713 C23H30O9 C[C@H]1C[C@H](OC(=O)C(=C)C)C2=C(COC(=O)C)C(=O)O/C/2=C/[C@](C)(O)CC[C@@H]1OC(=O)C ICDFEPLJXGFLMV-QIQGQPBLSA-N glaucolide M GLAUCOLIDE M 462919 N, Y 0.787777777777778 0.565555555555556 0.232222222222222 9 5.59115625 9 5.59115625 3.48789621106723 3.48789621106723 Yes 1.60301680774188 2.10326003893277 C46H51NO24 COc1cc(ccc1O)C2C3C(C(=O)O[C@H]4[C@H](O)[C@@H](COC3=O)O[C@@]4(CO)O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c6cc(O)c(O[C@@H]7O[C@H](COC(=O)CC8C(=O)Nc9ccccc89)[C@@H](O)[C@H](O)[C@H]7O)cc26 YKJNAQAMDVTTGV-OULSORPYSA-N secalosdie A/B SECALOSDIE A/B 462945 Y 1.01 1.01 0.51 10 6.036109375 10 6.036109375 6.46432879779955 6.46432879779955 Yes 7.02134766615195 0.93375655289296 -0.42821942279955 C47H70N6O10 CC(C)C1NC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H]4CCCN4C(=O)[C@H](C)OC(=O)C1C)C(C)C)C(C)Cc5ccccc5 JXOFEBNJOOEXJY-NLKHYCKVSA-N Dolastatin 16, dolastatin 16 DOLASTATIN 16 462984 Y 0.343333333333333 1.01 0.676666666666667 3 7.31221875 3 7.31221875000001 5.33149458252896 5.33149458252896 Yes 1.37151386666729 1.98072416747105 C44H63N5O12 CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](N)CC(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\CC[C@H]1C)n4)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC AQYANMZYGIFVDZ-RZKNNNBGSA-N halishigamide A HALISHIGAMIDE A 462987 N, Y 0.476666666666667 0.743333333333333 0.21 15 6.00025 15 6.00025 3.60357809698526 3.60357809698526 Yes 1.66508116058863 2.39667190301474 C44H64N4O14 COC(CC(OC(=O)CC(O)C\C=C\C(=O)C(C)C(OC)c1coc(n1)C(=O)N)C(C)CC\C=C\c2occ(n2)C(=O)OC)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC ZXRAPGWKFNGPQU-JKQLDQSBSA-N Halishigamide D, halishigamide D HALISHIGAMIDE D 463035 N, Y 0.41 0.71 0.11 10 6.51340625 10 6.51340625000001 5.19777642909873 5.19777642909873 Yes 1.25311396879942 1.31562982090128 C43H49NO19 CC(=O)OC[C@]12[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@@H](OC(=O)C)[C@@]14O[C@@]3(C)COC(=O)c5cccnc5CCC(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c6ccccc6)[C@@H]2OC(=O)C)[C@]4(C)O XQDBHSNYTFRCNJ-OURLNJDISA-N wilfordine WILFORDINE 463038 N, Y 0.593333333333333 0.51 0.426666666666667 12 6.642375 12 6.642375 5.03499120366415 5.03499120366415 Yes 6 1.31924262254244 1.60738379633585 C38H47NO18 CC1CCc2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O QIHHQEWWGMEJTH-UXDJDSGMSA-N euonine EUONINE 502399 N, Y 0.51 0.36 0.31 20 6.642375 20 6.642375 4.98050901203999 4.98050901203999 Yes 5.47445116939355 1.33367392448093 1.66186598796001 C38H47NO18 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O PBFGAFDJVQAMRS-KXCMQXIBSA-N Euonymine, euonymine EUONYMINE 463041 N, Y 0.41 0.41 0.11 20 6.51340625 20 6.51340625000001 4.33032109305543 4.33032109305543 Yes 1.50413932593719 2.18308515694458 C43H49NO18 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O PPRQMPUDIUVHQX-PDVUZMAKSA-N Mayteine, mayteine MAYTEINE 463077 N, Y 1.01 0.343333333333333 1.01 3 5.81890625 3 5.81890625 5.92898956222105 5.92898956222105 Yes 4.84070602138224 0.981433039969831 -0.110083312221049 C26H30N6O5 COc1ccc(CC2=C(Cc3ccc(OC)c(OC)c3O)N(C)\C(=N\C4=N\C(=N/C)\N(C)C4=O)\N2)cc1 YEZDHZOESSUWCE-UHFFFAOYSA-N (2E, 9E)-pyronaamidine 9-(N-methylimine) 463082 Y Y 0.951176470588235 1.01 0.0835294117647059 68 7.16349518995098 68 potent 7.086375 7.16349518995098 5.19270578203002 5.19270578203002 Yes 1.37953034326364 1.97078940792095 C32H48O10 CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H]([C@H](C[C@]45O)OC(=O)C)C6=CC(=O)OC6)C2)[C@@H]1O UZQOZJNEDXAJEZ-VZJXLKLWSA-N 3beta-O-(D-digitalosyl)-14beta-hydroxy-16beta-acetoxy-5beta-carda-20(22)-enolide, SID582466 NERITALOSIDE 463083 Y N, Y 0.282727272727273 0.100909090909091 0.0403030303030303 66 6.13587386363637 66 ultrapotent 8.002875 6.13587386363637 3.85004461424442 3.85004461424442 No 1.59371500292096 2.28582924939195 C30H46O8 CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@@H]1O VPUNMTHWNSJUOG-HYDVPRFCSA-N 3beta-O-(D-digitalosyl)-14beta-hydroxy-5beta-carda-20(22)-enolide, SID582465 ODOROSIDE H 463091 Y 1.01 1.01 0.676666666666667 3 7.43760714285715 3 7.43760714285715 6.19240792340731 6.19240792340731 Yes 8.89 1.20108481786915 1.24519921944984 C33H39ClN2O8 CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@@H](Cc2ccc(O)c(Cl)c2)NC(=O)\C=C\C[C@H](OC1=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4 ZOBPQYRFOOKIQZ-JZZSZVNESA-N Cryptophycin-176 CRYPTOPHYCIN 176 463092 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.82352083333333 3 5.82352083333333 5.31544710692275 5.31544710692275 Yes 9.52 1.09558438193259 0.50807372641058 C34H41ClN2O8 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl ATKRDMWWPRZLSY-BJJCRNJMSA-N Cryptophycin-16 CRYPTOPHYCIN 16 463131 Y N, Y 0.338767123287671 0.996301369863014 0.133287671232877 73 6.24420098458904 73 ultrapotent 7.994125 6.24420098458904 4.90865840236328 4.90865840236328 Yes 1.27207894148486 1.33554258222576 C15H20O4 CC1=C2[C@@H](O)[C@](C)(CO)C=C2C(=O)[C@](C)(O)C13CC3 DDLLIYKVDWPHJI-RDBSUJKOSA-N Illudin S, SID471981, illudin S ILLUDIN 463187 Y 0.343333333333333 1.01 0.176666666666667 6 5.31683333333333 6 5.31683333333333 4.13250553515501 4.13250553515501 Yes 1.28658831503148 1.18432779817832 C30H36O8 CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]13C)c6ccoc6C(=O)C DWKWCVXACCMPGW-KCOSXCBVSA-N 21-acetylgedunin 463266 N, Y 0.26 0.26 0.51 4 4.233527473031 4 6.33984151785714 4.34819108020371 4.05362228351223 Yes 4.69897000433602 1.56399414509929 2.28621923434491 C58H94O25 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)C3(C)C)[C@H](O)[C@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H]1O BGKLFKHHSFCDKC-WMRAFNHZSA-N (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yl)10-((2S,3R,4S,5R)-3-((2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-2-yloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate, 3-O-beta-D-xylopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-xylopyranosyloleanolic acid 28-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside 463267 N, Y 0.26 0.51 0.51 4 3.24732472605519 4 6.33984151785714 4.24518235673895 3.39240436276781 Yes 4.69897000433602 1.86883426617355 2.94743715508933 C59H96O26 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)C3(C)C)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]1O UTALRKDQMPEZAD-OOQFFGIESA-N (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yl)10-((2S,3R,4S,5R)-3-((2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-2-yloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate, 3-O-beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-xylopyranosyloleanolic acid 28-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside 463351 N, Y 0.676666666666667 0.343333333333333 0.843333333333333 6 5.70282441952523 6 7.03598877458592 5.23790311907588 5.23790311907588 Yes 5.76666666666667 1.34328348857038 1.79808565551004 C39H69NO8Si C[C@@H](C\C(=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)\C)[C@@H](O)[C@H](C)[C@@H](OC(=O)N)[C@@H](C)\C=C/C=C MUSLLNFAFAEMNK-JOMXDTENSA-N 3-O-(tert-Butyldimethylsilyl)discodermolide 463358 N, Y 0.100909090909091 0.100909090909091 0.555454545454546 11 4.63455560064935 11 5.72216517857142 5.47572255460586 5.47572255460586 Yes 5.01680000990231 1.04500641175807 0.246442623965565 C20H16O6 CC1(C)Oc2cc(O)c3C(=O)C=C(Oc3c2C=C1)c4ccc(O)c(O)c4 QNSVTPUDNHNRQZ-UHFFFAOYSA-N 5-hydroxy-8,8-dimethyl-2-(3,4-dihydroxyphenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one ARTOCHAMIN C 463428 Y 0.26 1.01 0.51 4 6.14153125 4 5.80496875 5.96599852142436 5.96599852142436 Yes 4.91645394854993 0.973008747681366 -0.16102977142436 C32H46O9 COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](OC(=O)C)[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]5(C)CC=C(C)C[C@@]25O MAASNULAYUTHCM-STODXTIPSA-N galphimine E GALPHIMINE E 463437 Y 0.26 1.01 0.51 4 6.14153125 4 5.80496875 5.96599852142436 5.96599852142436 Yes 4.91645394854993 0.973008747681366 -0.16102977142436 C32H46O9 COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](O)[C@@H](OC(=O)C)[C@@H]3[C@@]1(C)CC[C@@]5(C)CC=C(C)C[C@@]25O BQZKAEWQBJHAIN-UNWDUKARSA-N galphimine D GALPHIMINE D 463439 Y 0.26 1.01 0.51 4 5.72565625 4 5.80496875 6.07646168011453 6.07646168011453 Yes 4.91645394854993 0.955320555874975 -0.271492930114531 C32H46O9 COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](OC(=O)C)[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]5(C)CCC(=C)C[C@@]25O DFTOCERTSAMQSM-STODXTIPSA-N galphimine G GALPHIMINE G 463440 Y 0.26 1.01 0.51 4 6.8253609375 4 7.140375 5.10466266712632 5.10466266712632 Yes 4.91645394854993 1.39879468353189 2.03571233287368 C30H44O8 COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](O)[C@@H](O)[C@@H]3[C@@]1(C)CC[C@@]5(C)CCC(=C)C[C@@]25O IBYSPSUANRCDTF-HBOUEPRCSA-N galphimine H GALPHIMINE H 463441 Y 0.26 1.01 0.51 4 5.72565625 4 5.80496875 6.07646168011453 6.07646168011453 Yes 4.91645394854993 0.955320555874975 -0.271492930114531 C32H46O9 COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OC[C@]4([C@@H](C)O)[C@@H](O)[C@@H](OC(=O)C)[C@@H]3[C@@]1(C)CC[C@@]5(C)CCC(=C)C[C@@]25O PLOHJRTXRRLBGH-UNWDUKARSA-N galphimine I GALPHIMINE I 463488 Y 0.81 1.01 0.81 5 6.14119642857143 5 6.14119642857143 3.75211643074765 3.75211643074765 Yes 4.92237821608144 1.63672864153305 2.38907999782378 C35H62O11 CO[C@@H]1CO[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@H](O)[C@@H]5[C@@H](O)C[C@@]34O)C(C)C)[C@H](O)[C@H]1O PUVDMMUEGVDVCS-PUHLNHBMSA-N Certonardoside I2 CERTONARDOSIDE I2 463490 N, Y 0.81 0.81 0.81 5 6.82325892857143 5 6.82325892857143 5.84935248589436 5.84935248589436 Yes 4.87013629072001 1.16649816283523 0.97390644267707 C41H72O12 CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OCC[C@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)[C@H](OC)[C@H]1O YAWQNZMGMZHUNP-DCIWJXSCSA-N (24S)-24-O-beta-[2,4-di-O-methyl-D-xylopyranosyl-(1->2)-alpha-L-arabinofuranosyl]-24-methyl-5alpha-cholestane-3beta,6alpha,15beta,24-tetrol CERTONARDOSIDE B2 463491 N, Y 0.81 0.81 0.81 5 6.82325892857143 5 6.82325892857143 5.00046984135811 5.00046984135811 Yes 4.85003199326243 1.36452356379341 1.82278908721332 C41H70O12 CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2OCC[C@@H](\C=C\[C@@H](C)[C@H]3C[C@@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C)[C@H](OC)[C@H]1O HSNWVAHNEQGZIV-AQSONEIXSA-N (E)-(24R)-24-O-beta-[2,4-di-O-methyl-D-xylopyranosyl-(1->2)-alpha-L-arabinofuranosyl]-24-methyl-5alpha-cholest-22-ene-3beta,6alpha,15beta,24-tetrol CERTONARDOSIDE B3 483646 N, Y 0.240769230769231 0.625384615384616 0.163846153846154 13 7.00312500000001 13 7.00312500000001 4.20006922361456 4.20006922361456 Yes 1.66738323278709 2.80305577638545 C48H51NO18 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)c6ccccc6)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)c7ccccc7)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O PYDAEIINPZJDBO-ORWJBWFWSA-N Ebenifoline E-11, Ebenifoline E-II, ebenifoline E-II 463794 N, Y 1.01 0.51 1.01 2 7.00312500000001 2 7.00312500000001 7.22120861101311 7.22120861101311 Yes 0.96979956919116 -0.218083611013101 C46H49NO17 C[C@H]1[C@H](C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)c6ccccc6)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)c7ccccc7)[C@@H](O)[C@H](OC1=O)[C@]5(C)O HHFVGDDLOBPLQQ-MLVDEHRHSA-N euojaponine C EUOJAPONINE C 463802 Y 1.01 1.01 0.51 2 5.9839375 2 5.9839375 5.26228177628186 5.26228177628186 Yes 1.1371374157444 0.72165572371814 C40H60O15 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@@H]3C[C@H](O)CC4=CC[C@@H]5[C@H](CC[C@@]6(C)[C@H]5C[C@@H]7O[C@@]8(OCC(=C)[C@H](O)[C@@H]8O)[C@@H](C)[C@H]67)[C@@]34C)[C@H](OC(=O)C)[C@H](O)[C@H]1O YYYQAUCUWHBYHS-CPMLXNJUSA-N (23S,24S)-spirosta-5,25(27)-diene-1beta,3beta,23,24-tetrol 1-O-{O-(2-O-acetyl-alpha-Lrhamnopyranosyl)-(1->2)-alpha-L-arabinopyranosyl} DRACONIN C 463957 N, Y 0.41 0.81 0.21 5 4.76135 5 5.706625 4.8824256604819 4.8824256604819 Yes 1.16880939861289 0.8241993395181 C20H12O7 Oc1c2COC(=O)c2c(c3ccc4OCOc4c3)c5cc6OCOc6cc15 YYFMUDJSHVYJGD-UHFFFAOYSA-N 5-Benzo[1,3]dioxol-5-yl-9-hydroxy-8H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one, taiwanin E TAIWANIN E 463963 N, Y 0.191818181818182 0.373636363636364 0.100909090909091 11 5.81513035714286 11 5.81513035714286 5.36319270384286 5.36319270384286 Yes 1.08426653268979 0.4519376533 C27H44O5 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)[C@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C FYRLHXNMINIDCB-LEGLVIAUSA-N Agigenin AGIGENIN 463976 N, Y 0.191818181818182 0.737272727272727 0.100909090909091 11 5.81513035714286 11 5.81513035714286 5.36319270384286 5.36319270384286 Yes 1.08426653268979 0.4519376533 C27H44O5 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5C[C@@H](O)[C@H]6C[C@@H](O)[C@@H](O)C[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C FYRLHXNMINIDCB-FJQPKSSRSA-N Porrigenin A PORRIGENIN A 464012 N, Y 1.01 0.867142857142857 0.581428571428571 7 7.02193750000001 7 7.02193750000001 6.36872174900389 6.36872174900389 Yes 6.3175 1.10256622549074 0.65321575099612 C44H50N4O10 CC[C@@]12CC(=C3Nc4c(OC)c(OC)c(O)cc4[C@@]35CCN([C@H]6[C@H](Oc7cc8NC9=C(C[C@]%10(CC)[C@@H]%11O[C@@H]%11CN%12CC[C@]9([C@H]%10%12)c8cc67)C(=O)OC)[C@H]1O)[C@@H]25)C(=O)OC QZRIMAMDGWAHPQ-ATPAGDLWSA-N Conophylline CONOPHYLLINE 465662 N, Y 0.0933333333333333 0.676666666666667 0.26 12 6.24500260416667 12 6.11335267857143 5.46270493389377 5.67974556730606 Yes 6.40121847050398 1.07634269988454 0.433607111265369 C30H40O7 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O VBGDQDJVTLQGNO-JXLWEQSJSA-N (6R)-2-methyl-4-oxo-6((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoic acid, (6R)-6-((5R,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid, Ganoderic acid E, ganoderic acid E GANODERIC ACID E 464257 N, Y 0.51 0.676666666666667 0.843333333333333 6 6.2653869047619 6 6.26538690476191 5.80229788880861 5.80229788880861 Yes 5.32611478624117 1.07981131352227 0.463089015953298 C20H24O6 C[C@@]12CCC[C@]3(COC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@@H]34)C(=C)C5=O)[C@@H]1C(=O)OC2 HXTZXDWMLRAQTL-VWGMWKOWSA-N ludongnin A LUDONGNIN A 464287 N, Y 1.01 0.191818181818182 0.828181818181818 11 7.63526785714287 11 7.63526785714287 5.7490465983105 5.7490465983105 Yes 4.2950244528128 1.32809288054591 1.88622125883237 C40H43NO13 CN1C=C(C=CC1=O)C(=O)O[C@@H]2[C@H]3[C@H](OC(=O)C)[C@H](OC(=O)c4ccccc4)[C@]5(C)[C@@H](OC(=O)C)[C@H](C[C@](C)(O)[C@@]25OC3(C)C)OC(=O)c6ccccc6 BCEBTLZBEYCGQV-YXUZDENTSA-N reissantin B REISSANTIN B 464339 Y 1.01 1.01 1.01 4 6.7970625 4 6.31565625 5.73837874338165 5.73837874338165 Yes 6.49 1.10059940837543 0.57727750661835 C26H37NO5S C[C@H]1C\C=C\C(=C/C[C@H](OC(=O)C[C@H](O)C(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c2csc(C)n2)\C)\C CMYNODDHYRKQSA-UPKVHMKOSA-N 4-Desmethyl-10,11-didehydroepothilone D 464340 N, Y 1.01 0.76 1.01 4 7.45771875 4 7.45771875 4.38504602617502 4.38504602617502 Yes 6.1 1.7007161852997 3.07267272382498 C27H39NO6S C[C@@H]1[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@@H](C\C=C(\C)/CCC1=O)\C(=C\c2csc(C)n2)\C VFLSVROIWGPRPN-BFVWCIFVSA-N 9-keto-epothilone D 464347 Y 0.938571428571429 1.01 0.0814285714285714 14 7.9182375 14 7.9182375 4.10831724792078 4.10831724792078 Yes 8.58363636363636 1.92736758681609 3.80992025207922 C29H30N4O8 COC1=C(C)C(=O)C2=C([C@H](CNC(=O)C(=O)C)N3[C@@H](C2)[C@@H]4N(C)[C@@H](CC5=C4C(=O)C(=C(C)C5=O)OC)[C@@H]3C#N)C1=O JNEGMBHBUAJRSX-SHUHUVMISA-N (-)-Saframycin A, saframycin A SAFRAMYCIN A 464348 N, Y 1.01 0.91 0.21 10 8.72075 10 8.72075 5.85066294432521 5.85066294432521 Yes 9.25166666666667 1.49055758005315 2.87008705567479 C40H42N4O10S COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](C#N)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O BGFXHQYUWCGGLL-QWIBJBKUSA-N Ecteinascidin 770, ecteinascidin 770 ECTEINASCIDIN 770 464509 Y Y 0.323868613138686 1.01 0.155985401459854 137 7.652375 137 potent 7.652375 7.652375 6.93505451643164 6.96869363460333 Yes 1.09810753654054 0.683681365396675 C29H41ClN2O4 Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 HUEYSSLYFJVUIS-MRFSYGAJSA-N Emetine hydrochloride, SID544052, SID855836, emetine HCl, emetine hydrochloride EMETINE HYDROCHLORIDE 464757 N, Y 0.438571428571429 0.581428571428571 0.724285714285714 7 7.13384375 7 7.13384375 4.43275894118268 4.43275894118268 Yes 1.60934619830616 2.70108480881732 C23H24O8 COc1cc2OC[C@H]3Oc4c(ccc5OC(C)(C)[C@H](O)[C@@H](O)c45)C(=O)[C@H]3c2cc1OC KANDATZVPJBSEB-HBCLNWRISA-N Derrisin DERRISIN 464768 N, Y 0.51 0.51 0.76 4 5.66735267857143 4 5.66735267857143 8.4441207027735 8.4441207027735 Yes 9.39666666666667 0.671159600633133 -2.77676802420207 C40H68N4O8 CC[C@H](C)[C@H](N(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O[C@H](CO)Cc2ccccc2)OC LERBYHJLOKXDNI-UUFHNPECSA-N Malevamide D MALEVAMIDE D 464854 Y 1.01 1.01 1.01 1 7.18609375 1 7.18609375 7.07476109829953 7.07476109829953 Yes 1.01573659522259 0.11133265170047 C47H51NO14 C[C@H]1C([C@H](OC(=O)c2ccccc2)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c5ccccc5)C(=C([C@@H](OC(=O)C)C1=O)C3(C)C)C)[C@]6(CCC(=O)OC6)OC(=O)C LURJXNOJQFGEHK-ASRJLPNVSA-N (1S,2S,4S,6R,9S)-6-acetoxy-3-((S)-3-acetoxy-6-oxotetrahydro-2H-pyran-3-yl)-9-((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy)-1-hydroxy-4,8,11,11-tetramethyl-5-oxobicyclo[5.3.1]undec-7-en-2-yl benzoate 464880 N, Y 0.61 0.41 0.81 5 4.5219209375 5 5.30480234375 5.01350633327369 5.01350633327369 Yes 4.59246352308334 1.05810225241824 0.29129601047631 C25H20O6 COc1ccc2[C@@H]3Oc4ccccc4[C@H]5CC(=O)c6c(O)cc(OC)c(c6[C@@H]35)c2c1O UFSFBNPOCJFHOB-NXPBYULISA-N ohioensin E OHIOENSIN E 464890 N, Y 1.01 0.76 1.01 4 5.5676875 4 5.5676875 4.935960832972 4.935960832972 Yes 4.67864993484764 1.1279845380474 0.631726667028 C28H38O11 COC(=O)[C@]12OC[C@@]34[C@@H](C[C@@H](C(=O)C)[C@](C)(CC(=O)O)[C@H]3[C@@H](O)[C@@H]1O)CC(=O)[C@H](OC(=O)\C=C(/C)\C(C)C)[C@@H]24 MYKJJRPOBAMRFM-ZQQCKLACSA-N Bruceanic Acid A BRUCEANIC ACID A 464895 N, Y 0.81 0.61 0.21 5 6.15292708333333 5 6.15292708333333 3.81722634837935 3.81722634837935 Yes 1.61188426406666 2.33570073495398 C46H75NO13 CO[C@H]([C@H](C)\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C(=C\[C@H](O)[C@@H](C[C@H]2O[C@@H](CC=C2)C[C@H](OC)[C@@]3(CO3)[C@H](C[C@@H](OC)[C@@H]1C)OC)OC)\C FTGOWEQDZZMPNJ-GUMZKTDUSA-N Tolytoxin TOLYTOXIN 464898 N, Y 0.81 0.21 0.21 5 6.49552976190477 5 6.49552976190477 3.1401682000339 3.1401682000339 Yes 2.06852924688386 3.35536156187087 C46H77NO13 CO[C@H]([C@H](C)\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C(=C\[C@H](O)[C@@H](C[C@H]2O[C@@H](CC=C2)C[C@H](OC)[C@@H](CO)[C@H](C[C@@H](OC)[C@@H]1C)OC)OC)\C HKSURPHWRMGDOZ-NKHCFBCYSA-N 6-hydroxy-7-O-methylscytophycin E 464899 Y 1.01 1.01 0.51 2 7.18340625 2 7.18340625 4.97020387569196 4.97020387569196 Yes 1.44529408242834 2.21320237430804 C45H75NO12 CO[C@H]([C@H](C)\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C(=C\C[C@H](O)C[C@H]2O[C@@H](CC=C2)C[C@H](OC)[C@@H](CO)[C@H](C[C@@H](OC)[C@@H]1C)OC)\C DSHVEBDLSYMWSX-MRGDGBMUSA-N scytophycin E SCYTOPHYCIN E 464901 Y 1.01 1.01 1.01 1 7.18340625 1 7.18340625 5.63732064947299 5.63732064947299 Yes 1.2742589426187 1.54608560052701 C45H75NO12 CO[C@H]([C@H](C)\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C(=C\C[C@H](O)C[C@H]2O[C@@H](CC=C2)C[C@H](OC)[C@](C)(O)[C@H](C[C@@H](OC)[C@@H]1C)OC)\C DWQQWNRHLJPIDV-OAJWNAMCSA-N scytophycin D SCYTOPHYCIN D 464902 Y 1.01 1.01 1.01 1 7.131375 1 7.131375 5.070375 5.070375 Yes 1.40647881073885 2.061 C45H73NO12 CO[C@H]([C@H](C)\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C(=C\C[C@H](O)C[C@H]2O[C@@H](CC=C2)C[C@H](OC)[C@@]3(CO3)[C@H](C[C@@H](OC)[C@@H]1C)OC)\C LGYQYCWMQRMLJJ-DAAXTDNESA-N scytophycin B SCYTOPHYCIN B 464903 Y 1.01 1.01 1.01 1 7.18340625 1 7.18340625 5.070375 5.070375 Yes 1.41674062569337 2.11303125 C45H75NO12 CO[C@H]([C@H](C)\C=C\N(C)C=O)[C@@H](C)C(O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C(=C\C[C@H](O)C[C@H]2O[C@@H](CC=C2)C[C@H](OC)[C@@]3(CO3)[C@H](C[C@@H](OC)[C@@H]1C)OC)\C CYZZFSCFKCNCLO-XMPFBODESA-N scytophycin A SCYTOPHYCIN A 464912 Y 1.01 1.01 1.01 2 6.54665625000002 2 6.54665625000002 4.71258794508814 4.71258794508814 Yes 1.38918495024024 1.83406830491188 C21H20O8 COc1cc2O[C@H](Cc2c3Oc4c(O)cccc4C(=O)c13)[C@](C)(O)COC(=O)C TWYDJBNJGIIVDL-IIBYNOLFSA-N 3'-O-acetylpsorospermin-diol 465001 N, Y 0.295714285714286 0.581428571428571 0.438571428571429 7 5.95039583333333 7 5.95039583333333 5.91725921936256 5.91725921936256 Yes 1.00559999363596 0.0331366139707736 C14H15NO7 O[C@H]1C[C@@H]2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O SBTGHBALOCEVOR-GUHAZCHASA-N Cis-dihydronarciclasine, cis-dihydronarciclasine 465123 Y N, Y 0.339787234042553 0.967446808510638 0.169574468085106 94 6.96938529635258 94 potent 7.04575 6.8880703125 5.5648298342014 6.61862173589805 Yes 1.04071067774436 0.269448576601949 C29H37N3O3 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5c4[nH]c6ccc(O)cc56 JRVWIILYWSBUMC-PRUVNFMMSA-N SID421449, Tubulosine, tubulosine TUBULOSINE 465229 N, Y 0.51 0.51 1.01 2 5.59140625 2 5.59140625 4.17493677876055 4.17493677876055 Yes 1.33927926248981 1.41646947123945 C22H25Br4N3O5 CNCCCOc1cc(Br)c(CCNC(=O)C2=NO[C@@]3(C2)C=C(Br)C(=C(Br)[C@@H]3O)OC)c(Br)c1 MCJBTHQUQKFFBA-RBBKRZOGSA-N purealidin S PUREALIDIN S 465303 Y Y 0.955205479452055 1.01 0.0373972602739726 73 6.84875 73 potent 6.84875 6.84875 5.18336493802333 5.18336493802333 No 1.32129419438712 1.66538506197667 C50H80N8O12 CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O XOSLDLHSPLPVME-FKLVWXFWSA-N Dolastatin 11, SID484413 DOLASTATIN 11 465304 Y 1.01 1.01 1.01 2 7.12343750000001 2 7.12343750000001 7.73358660326418 7.73358660326418 Yes 0.9211039929382 -0.610149103264169 C50H80N8O12 CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O XOSLDLHSPLPVME-XESLSXSHSA-N Ibu-epidolastatin 11 465308 Y 0.51 1.01 1.01 2 5.454640625 2 5.454640625 7.43733333333333 7.43733333333333 Yes 0.733413493859807 -1.98269270833333 C33H59NO8 CCCC[C@H](C)[C@H](OC(=O)N)[C@@H](C)[C@H](O)[C@@H](C)C\C(=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)\C WIXVCHFGCKRRKG-LQBXDEDZSA-N 21,23-tetrahydrodiscodermolide 465344 N, Y 1.01 0.76 1.01 4 6.51340625 4 6.51340625000001 4.86539277166284 4.86539277166284 Yes 4.51851393987789 1.33872157001087 1.64801347833717 C48H52N2O19 C[C@H]1[C@H](C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45C(OC(=O)C)C3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@@H](OC(=O)C7=CN(C)C(=O)C=C7)C(OC1=O)[C@]5(C)O RTDUSTYBGFBJCI-RFHSYXIGSA-N Hippocrateine HIPPOCRATEINE 465393 Y 1.01 1.01 1.01 2 5.2940625 2 5.2940625 4.41509037374487 4.41509037374487 Yes 1.19908360913337 0.87897212625513 C31H36O11 CC(=O)O[C@H]1C[C@]23[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)[C@](O)(C(=O)OC2(C)C)C3=C1C)OC(=O)C KIAGJENBRDLBMJ-BEZTUGLTSA-N 13-O-acetyl wallifoliol 465397 Y 1.01 1.01 1.01 2 5.46912946428571 2 5.46912946428571 5.31079558921699 5.31079558921699 Yes 1.02981358864389 0.15833387506872 C43H42O12 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)c3ccccc3)[C@]4(C)[C@@H]2[C@H](OC(=O)c5ccccc5)[C@]67C[C@H](OC(=O)c8ccccc8)C(=C6[C@@]4(O)C(=O)OC7(C)C)C AJNUDIMNASRBFL-LWBMOJILSA-N 7,13-dibenzoylwallifoliol 465399 Y 1.01 1.01 1.01 2 5.366625 2 5.366625 4.96115476342757 4.96115476342757 Yes 1.08172900381207 0.40547023657243 C28H38O10 CC(=O)O[C@@H]1[C@@H]2CC(=O)C(=C([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]3(C)[C@H](C[C@H](O)C(=C)[C@@H]13)OC(=O)C)C2(C)C)C CWMUWKWZNUFEDY-ZIGNNSRASA-N taxuspine F TAXUSPINE F 465400 Y 1.01 1.01 0.867142857142857 7 8.3750892857143 7 8.3750892857143 3.63917832090063 3.63917832090063 Yes 4.54636953336921 2.30136820655758 4.73591096481367 C29H34O10 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]56C[C@H](O)C(=C5[C@@]3(O)C(=O)OC6(C)C)C CIHPBJOPSVVYIO-RFIZPCKGSA-N Wallifoliol, wallifoliol WALLIFOLIOL 465711 N, Y 1.01 0.635 0.0516666666666667 24 5.21491517857144 24 5.21491517857144 5.21630325569392 5.21630325569392 No 5.01698933036015 0.999733896390904 -0.00138807712248123 C38H38O16 C[C@@H]1CC(=C2C(=O)c3c(O)c(ccc3O[C@]2(COC(=O)C)[C@@H]1OC(=O)C)c4ccc5O[C@]6(COC(=O)C)[C@H](OC(=O)C)[C@H](C)CC(=C6C(=O)c5c4O)O)O LYWOIRXBEDUAPM-ACMZUNAXSA-N Dicerandrol C, Dicerandrols C DICERANDROL C 465768 N, Y 0.787777777777778 0.676666666666667 0.565555555555556 9 5.85034027777778 9 5.85034027777778 4.74710731042288 4.74710731042288 Yes 6.03324866415147 1.23240110138918 1.1032329673549 C26H34O7 CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]4C[C@H](O)[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1C6=COC(=O)C=C6 KWAUEUQHUYWWTO-CBFFWNJESA-N 6alpha-hydroxycinobufagin 465785 Y 1.01 1.01 0.76 4 6.03991294642857 4 6.03991294642857 4.74295070723762 4.74295070723762 Yes 6.52313359615511 1.27345049932984 1.29696223919095 C26H34O7 CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1C6=COC(=O)C=C6 GZNLDYYHFCFJOU-QLKRLITRSA-N 12-beta-hydroxycinobufagin, 12beta-hydroxycinobufagin 465798 N, Y 1.01 0.61 0.61 5 5.21491517857144 5 5.21491517857144 5.03960571532391 5.03960571532391 Yes 1.03478634503379 0.17530946324753 C38H38O16 C[C@@H]1CC(=C2C(=O)c3c(O)c(ccc3O[C@]2(COC(=O)C)[C@@H]1OC(=O)C)c4ccc(O)c5C(=O)C6=C(O)C[C@@H](C)[C@@H](OC(=O)C)[C@@]6(COC(=O)C)Oc45)O RAKGKFLUJPUROQ-ACMZUNAXSA-N Phomoxanthone B PHOMOXANTHONE B 465799 N, Y 1.01 0.41 0.61 5 5.21491517857144 5 5.21491517857144 4.79621795723223 4.79621795723223 Yes 1.08729737161087 0.41869722133921 C38H38O16 C[C@@H]1CC(=C2C(=O)c3c(O)ccc(c3O[C@]2(COC(=O)C)[C@@H]1OC(=O)C)c4ccc(O)c5C(=O)C6=C(O)C[C@@H](C)[C@@H](OC(=O)C)[C@@]6(COC(=O)C)Oc45)O OHHXJWHRQGZQJM-ACMZUNAXSA-N Phomoxanthone A PHOMOXANTHONE A 465811 N, Y 0.68741935483871 0.880967741935484 0.0745161290322581 31 5.4472404233871 31 5.3598515625 4.64424531721432 4.64424531721432 No 1.15408450596553 0.715606245285682 C41H66O12 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)[C@]3(C)CO)[C@H](O)[C@H](O)[C@H]1O KEOITPILCOILGM-LLJOFIFVSA-N 23-hydroxy-3beta-[(O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid, 3beta-O-{alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl}hederagenin, Alpha-Hederin, Alpha-hederin, Pulsatilla Saponin A, alpha-Hederin, alpha-hederin, haderagenin 3-O-{O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside}, kalopanaxsaponin A ALPHA-HEDERIN 466264 N, Y 0.676666666666667 0.51 0.176666666666667 6 5.36614732142857 6 5.36614732142857 5.28841620721461 5.28841620721461 Yes 1.0146983730418 0.0777311142139601 C41H36FN3O9 O[C@@H]1[C@@H](CO[C@@H]2O[C@H](COC(c3ccccc3)(c4ccccc4)c5ccccc5)C(=O)C(=C2)F)O[C@H]([C@@H]1O)N6C=CC(=NC6=O)NC(=O)c7ccccc7 SVEKPHHYTNJJHD-VDTLBQLGSA-N 1-(3-deoxy-3-fluoro-6-O-trityl-b-Dglycero-hex-2-enopyranosyl-4-ulose)-N4-benzoyl cytosine 466768 N, Y 0.952748091603053 0.51763358778626 0.0538931297709924 524 7.0971875 524 7.0971875 3.62073305617076 3.49330066758562 No 2.03165664091124 3.60388683241438 C43H51N3O11 CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(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)c5c(nc6cc(C)ccn56)c4c3C2=O NZCRJKRKKOLAOJ-XRCRFVBUSA-N RIFAXIMIN, RIFAXIMINE, Rifamixin, Rifaximin, SID144205082, rifaximin RIFAXIMIN 467116 Y 1.01 1.01 1.01 4 5.12893750000001 4 5.12893750000001 5.41775724547421 5.41775724547421 Yes 0.946690164880409 -0.2888197454742 C22H26N2O5 COc1ccc2c(c1)c(CN(C)C)cn2C(=O)c3cc(OC)c(OC)c(OC)c3 GDQOSKCQHSLKAE-UHFFFAOYSA-N 3-(N,N-Dimethylaminomethyl)-5-methoxy-1-(3,4,5-trimethoxybenzoyl)indole 467123 N, Y 0.676666666666667 0.843333333333333 0.843333333333333 6 5.9909375 6 5.9909375 4.05102218979955 4.05102218979955 Yes 1.4788705712561 1.93991531020045 C30H44O7 C[C@H]([C@@H]1CC=C(C)C(=O)O1)[C@]2(O)CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@]23C SHJXIADUURYPSM-LISQSKDTSA-N Kadcoccilactone A KADCOCCILACTONE A 467124 Y 0.676666666666667 1.01 0.843333333333333 6 6.0064375 6 6.0064375 3.69074441202177 3.69074441202177 Yes 3.51851393987789 1.62743252565401 2.31569308797823 C29H42O7 C[C@H]([C@@H]1CC=C(C)C(=O)O1)[C@@H]2CC[C@]3(O)[C@@H]4CC[C@H]5C(C)(C)O[C@@H]6CC(=O)O[C@]56C[C@@]4(O)CC[C@]23C UCYIJPSZTKEWLZ-CAQIMXKKSA-N Kadcoccilactone B KADCOCCILACTONE B 467128 Y 1.01 1.01 0.843333333333333 6 7.34659375 6 7.34659375 4.04773707289536 4.04773707289536 Yes 3.51851393987789 1.81498788525435 3.29885667710464 C31H44O10 C[C@H]([C@H](O)[C@@H]1C[C@H](C)C(=O)O1)C2=C3CC[C@]4(O)C[C@]56OC(=O)C[C@@]5(O)OC(C)(C)[C@@H]6CC[C@H]4[C@@]3(C)[C@H](C2)OC(=O)C AUPPZHFOVAGCDF-DAVIGNLWSA-N Kadcoccilactone F KADCOCCILACTONE F 467129 Y 0.676666666666667 1.01 0.843333333333333 6 8.42975 6 8.42975 5.0732536875723 5.0732536875723 Yes 3.51851393987789 1.66160624308024 3.3564963124277 C30H42O8 C[C@H]([C@H](O)[C@H]1OC(=O)C(=C1)C)[C@]23CC[C@@]4(CO2)[C@@H]5CC[C@H]6C(C)(C)O[C@@H]7CC(=O)O[C@]67C[C@@]5(O)CC[C@]34C JMGKGIXAJGLKMN-OPKJVIMPSA-N Kadcoccilactone G KADCOCCILACTONE G 467130 N, Y 1.01 0.176666666666667 0.843333333333333 6 7.15163839285715 6 7.15163839285715 5.28881790659003 5.28881790659003 Yes 3.51851393987789 1.35221868462251 1.86282048626712 C31H44O10 CC1CC(OC1=O)[C@H]2O[C@]34CC[C@]5(O)C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@@H](OC(=O)C)[C@H]5[C@@]3(C)[C@@H](O)C[C@@H]4[C@@H]2C TYIFGMPLIUCLBI-YJYPTXDDSA-N Kadcoccilactone H KADCOCCILACTONE H 467131 N, Y 1.01 0.51 0.843333333333333 6 6.537125 6 6.537125 5.28881790659003 5.28881790659003 Yes 3.51851393987789 1.23602761816673 1.24830709340997 C31H44O10 CC1CC(OC1=O)[C@H]2O[C@]34CC[C@]5(O)C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@@H](O)[C@H]5[C@@]3(C)[C@H](C[C@@H]4[C@@H]2C)OC(=O)C QWSVMFDDOBRKPA-JGLPIVIXSA-N Kadcoccilactone I KADCOCCILACTONE I 467132 N, Y 1.01 0.843333333333333 0.843333333333333 6 5.00293125 6 5.00293125 3.62874647018393 3.62874647018393 Yes 3.51851393987789 1.37869407276238 1.37418477981607 C28H36O10 C[C@@H]1[C@H](O[C@]23[C@@H](O)C[C@]4(O)C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6C[C@@H](O)[C@H]4[C@@]27O[C@H]7C[C@H]13)C8OC(=O)C(=C8)C QVDSQJYLZJYHMK-KILDTERBSA-N Kadcoccilactone J KADCOCCILACTONE J 467133 Y 0.676666666666667 1.01 0.843333333333333 6 7.31996875 6 7.31996875 4.51179768061653 4.51179768061653 Yes 1.62240624872163 2.80817106938347 C32H46O8 C[C@H]([C@H]1CC=C(C)C(=O)O1)[C@H]2CC[C@@]3(C)CCC[C@H]4C(C)(C)O[C@@H]5CC(=O)O[C@]45CC(=O)[C@@H](C[C@]23C)OC(=O)C IEYGQBBBTJYWPM-ZYFNSNFLSA-N kadsuphilactone A KADSUPHILACTONE A 467134 N, Y 0.676666666666667 0.343333333333333 0.843333333333333 6 8.89834375 6 8.89834375 4.09247132141671 4.09247132141671 Yes 3.51851393987789 2.17432036809475 4.80587242858329 C29H40O8 C[C@@H]([C@@H](O)[C@@H]1OC(=O)C(=C1)C)[C@@H]2C[C@H]3O[C@]34[C@@H]5CC[C@@H]6C(C)(C)O[C@H]7CC(=O)O[C@@]67C[C@]5(O)CC[C@@]24C NOPJKUNZSJEAIR-KRHKZYLJSA-N micrandilactone B MICRANDILACTONE B 467738 N, Y 1.01 0.57 0.05 25 5.18685625 25 5.30853645833333 3.19185906591745 3.27466589474524 No 1.62109254163968 2.03387056358809 C18H17NO2S3 CCSC(=S)SCC(=O)c1cccc(c1)C(=O)Nc2ccccc2 FVGKVEPCTCPZRZ-UHFFFAOYSA-N Ethyl 2-oxo-2-(3-Phenylcarbamoyl-phenyl)-ethyl Trithiocarbonate 467892 N, Y 1.01 0.45 0.05 25 5.176195 25 5.30853645833333 4.2568517987392 4.33288745595437 No 1.22517293889972 0.975649002378963 C18H17NO2S3 CCSC(=S)SCC(=O)c1ccc(cc1)C(=O)Nc2ccccc2 AMBOWCFENLDTBA-UHFFFAOYSA-N Ethyl 2-oxo-2-(4-Phenylcarbamoyl-phenyl)-ethyl Trithiocarbonate 467893 N, Y 1.01 0.417407407407407 0.047037037037037 27 4.95079282407407 27 5.05403365384615 3.57099990540569 3.30924793017064 No 1.52724539245554 1.74478572367551 C18H17NO2S3 CCSC(=S)SCC(=O)c1cccc(NC(=O)c2ccccc2)c1 TUVQCBOXOZAGTR-UHFFFAOYSA-N 2-(3-Benzoylamino-phenyl)-2-oxoethyl ethyl trithiocarbonate 467969 N, Y 1.01 0.49 0.05 25 5.95910166666667 25 6.12406423611111 4.11104678468662 3.81684395856828 No 1.60448378361485 2.30722027754283 C19H19NO2S3 CCSC(=S)SCC(=O)c1cccc(c1)C(=O)NCc2ccccc2 XOMSNPDAEZWQPV-UHFFFAOYSA-N 2-(3-Benzylcarbamoyl-phenyl)-2-oxoethyl Ethyl Trithiocarbonate 468037 N, Y 1.01 0.77 0.05 25 5.03697166666667 25 5.16351215277778 3.83733022494009 3.72972733944726 No 1.38442081225782 1.43378481333052 C19H19NO2S3 CCSC(=S)SCC(=O)c1ccc(cc1)C(=O)NCc2ccccc2 ORYRCWITJMCAJX-UHFFFAOYSA-N 2-(4-Benzylcarbamoyl-phenyl)-2-oxoethyl Ethyl Trithiocarbonate 468038 N, Y 1.01 0.49 0.05 25 5.03697166666667 25 5.16351215277778 3.52338008183784 3.31112714864426 No 1.55944242578905 1.85238500413352 C19H19NO2S3 CCSC(=S)SCC(=O)c1ccc(CNC(=O)c2ccccc2)cc1 PYMUGRVCGWSHJJ-UHFFFAOYSA-N Ethyl 2-oxo-2-(4-{[(1-phenyl-methanoyl)-amino]-methyl}-phenyl)-ethyl trithiocarbonate 468255 N, Y 1.01 0.53 0.05 25 5.176195 25 5.30853645833333 4.0645978562505 4.35824418111241 No 1.21804475328373 0.950292277220924 C16H15NO2S4 CCSC(=S)SCC(=O)c1ccc(s1)C(=O)Nc2ccccc2 IHEOUULMVZUVFS-UHFFFAOYSA-N Ethyl 2-oxo-2-(5-phenylcarbamoyl-thiophen-2-yl)-ethyl trithiocarbonate 468354 N, Y 1.01 0.53 0.05 25 5.39014410714286 25 5.47726860119047 2.12162906463192 2.0147540887462 No 2.71857922104977 3.46251451244427 C14H14N2OS4 CCSC(=S)SCC(=O)c1ccc(s1)c2ccc(N)cn2 CZRWMSFEZKHZIS-UHFFFAOYSA-N 2-(5-(5-Amino-pyrid-2-yl)-thieno-2-yl)-2-oxoethyl Ethyl Trithiocarbonate 468771 N, Y 0.277857142857143 0.0992857142857143 0.0278571428571429 56 5.29950736607143 56 6.28300963541667 5.38205581042344 5.07840569140605 No 5.00273910237127 1.23720120392294 1.20460394401062 C22H24N4O4 CN(C)CC(=O)Nc1ccc2C(=O)c3ccc(NC(=O)CN(C)C)cc3C(=O)c2c1 BQUQDCVNESTXAU-UHFFFAOYSA-N 2,7-Bis[2-(dimethylamino)acetamido]anthraquinone, N,N'-(9,10-dioxo-9,10-dihydroanthracene-2,7-diyl)bis(2-(dimethylamino)acetamide) 468984 Y 1.01 1.01 0.51 2 5.66776785714286 2 5.66776785714286 4.67224918139252 4.67224918139252 Yes 1.21307054420707 0.99551867575034 C26H32O7 CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](OC(=O)[C@H]5O[C@@]345)c6cocc6)[C@@]2(C)[C@@H]7O[C@@H]7C1=O UIUKQADPLSFRBN-FEVJYZEOSA-N (1S,2R,4S,7S,8S,11R,12R,13S,15S,18R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,14-trioxahexacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}.0^{13,15}]icosane-5,16-dione 468985 Y 1.01 1.01 0.51 2 7.52971875 2 7.52971875 3.87213250194538 3.87213250194538 Yes 1.94459222307528 3.65758624805462 C28H36O9 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 VKGBHWAJMWTUJC-MDQCYXGASA-N (1S,3aS,41R,4a1S,5R,6aR,10aR,10bR,12aS)-1-(furan-3-yl)-9,10-dihydroxy-4a1,7,7,10a,12a-pentamethyl-3,8-dioxohexadecahydronaphtho[2,1-f]oxireno[2,3-d]isochromen-5-yl acetate 469965 N, Y 0.11 0.91 0.11 10 6.5094175 10 6.48440416666667 5.43822836070601 5.43822836070601 Yes 1.19237437940632 1.04617580596066 C28H42N2O6 CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\CC[C@H](C)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)c2 RMHMHRXSAMJROO-HZZPTFRUSA-N Carbamic acid (4E,10E)-(8S,9R,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl ester 470302 N, Y 1.01 0.51 0.51 2 6.06958184523809 2 6.06958184523809 5.57388164053327 5.57388164053327 Yes 1.08893267505002 0.49570020470482 C47H58N4O8 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(COC(=O)C)[C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C1 ZCFTWKXLYZQADI-WIKZPUGXSA-N 3-Demethoxycarbonyl-3-(methylcarbonyloxy)methylanhydrovinblastine 470722 N, Y 0.11 0.11 0.21 10 5.89241741071429 10 5.89241741071429 4.42965881183476 4.42965881183476 Yes 1.3302192473541 1.46275859887953 C20H23FN5NaO5 [Na+].CN(C)C(=O)C(=O)NC(C)(C)C1=NC(=C([O-])C(=O)N1C)C(=O)NCc2ccc(F)cc2 ZTNNKGUNDZKGEH-UHFFFAOYSA-M sodium 4-((4-fluorobenzyl)carbamoyl)-2-(2-(2-(dimethylamino)-2-oxoacetamido)propan-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidin-5-olate 471655 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.68178125 3 5.68178125 4.64349812880281 4.64349812880281 Yes 4 1.22359934092724 1.03828312119719 C33H39N5O6S2 Cc1ccc(cc1)S(=O)(=O)NCCN(CCNC(=O)Nc2ccc(Oc3ccccc3)cc2)CCNS(=O)(=O)c4ccc(C)cc4 BGLOSINEHAPYLL-UHFFFAOYSA-N 1-(2-(bis(2-(4-methylphenylsulfonamido)ethyl)amino)ethyl)-3-(4-phenoxyphenyl)urea 474448 Y N, Y 0.27984126984127 0.0417460317460318 0.0576190476190476 63 5.86177773053666 63 potent 7.008875 5.86177773053666 2.36370654333304 2.36370654333304 No 2.47990925399353 3.49807118720362 C10H10BrN3O3 NC(=O)NC(=O)c1cccc(NC(=O)CBr)c1 ROTXPDBINYTRPW-UHFFFAOYSA-N 1-(3-(2-bromoacetamido)benzoyl)urea, 3-(2-bromoacetamido)-N-carbamoylbenzamide, SID529820 476399 N, Y 1.01 0.343333333333333 1.01 3 5.48296875 3 5.48296875 5.78717087870489 5.78717087870489 Yes 0.947435087872683 -0.30420212870489 C16H16N4O COc1ccc(nc1)N(C)c2nc(C)nc3ccccc23 UUMCDUFWVPLFRA-UHFFFAOYSA-N N-(5-Methoxypyridin-2-yl)-N,2-dimethylquinazolin-4-amine 476967 Y 0.867142857142857 1.01 0.867142857142857 7 5.797359375 7 5.4185375 5.70431221787827 5.70431221787827 Yes 0.949901985206454 -0.285774717878271 C22H16N2O6 COc1cc2c(\C=C\[N+](=O)[O-])cc3c4cc5OCOc5cc4ncc3c2cc1OC OLASTOKVZKBLEA-ONEGZZNKSA-N 12-(2-Nitrovinyl)-2,3-dimethoxy-8,9-methylenedioxybenzo[i]phenanthridine 476968 Y 0.867142857142857 1.01 0.867142857142857 7 6.94776785714286 7 6.6864375 5.33132456191036 5.33132456191036 Yes 1.2541794112051 1.35511293808964 C22H18N2O6 COc1cc2c(CC[N+](=O)[O-])cc3c4cc5OCOc5cc4ncc3c2cc1OC DIIVJYZOPKDLNA-UHFFFAOYSA-N 12-(2-Nitroethyl)-2,3-dimethoxy-8,9-methylenedioxybenzo[i]phenanthridine 477469 N, Y 1.01 0.51 1.01 2 6.74728125 2 6.74728125 4.87637738472246 4.87637738472246 Yes 1.38366675047322 1.87090386527754 C17H16ClN3O COc1ccc(cc1)N(C)c2nc(CCl)nc3ccccc23 HADKEDUVFJBONA-UHFFFAOYSA-N 2-Chloromethyl-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine 477768 Y 1.01 1.01 0.676666666666667 3 7.32068303571429 3 7.32068303571429 7.51119444243781 7.51119444243781 Yes 0.974636336712688 -0.19051140672352 C27H28N4O4 CCCCCN1C(=Nc2cccc3nc4C5=CC6=C(COC(=O)[C@]6(O)CC)C(=O)N5Cc4c1c23)C UFJHNTIBXQORAH-MHZLTWQESA-N (10S)-10-ethyl-10-hydroxy-22-methyl-23-pentyl-8-oxa-4,15,21,23-tetraazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24),21-octaene-5,9-dione 477769 Y 1.01 1.01 0.676666666666667 3 5.96684375 3 5.96684375 4.84249736068641 4.84249736068641 Yes 1.23218317028762 1.12434638931359 C27H28N4O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5cccc6N=C(CO)N(CCC(C)C)c4c56)C2=O SMHJKAVEBQOXSS-MHZLTWQESA-N (10S)-10-ethyl-10-hydroxy-22-(hydroxymethyl)-23-(3-methylbutyl)-8-oxa-4,15,21,23-tetraazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24),21-octaene-5,9-dione 478078 Y 1.01 1.01 0.898888888888889 9 7.22434513888889 9 6.8210375 5.00503130950501 5.00503130950501 Yes 4.98571428571429 1.36283612992515 1.81600619049499 C29H44O9 C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O CMHWMOGWFZWDMR-UEVATAMWSA-N deglucouzarin, desglucouzarin DESGLUCOUZARIN 478080 N, Y 1.01 0.51 1.01 2 5.71774107142857 2 5.71774107142857 5.37140864900495 5.37140864900495 Yes 1.06447701991316 0.34633242242362 C24H34O6 CO[C@]12CC[C@@]3(CO1)[C@@H](CC[C@@H]4[C@@H]3C[C@@H](O)[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2 GFPPTQYNSHRMQH-OELQTSQBSA-N 12beta,14beta-dihydroxy-3beta,19-epoxy-3alpha-methoxy-5alpha-card-20(22)-enolide 478081 Y Y 0.376197183098592 1.01 0.164929577464789 71 7.54675352112676 71 potent 7.379 7.39476875 6.45825670414915 6.45825670414915 Yes 6.62298286554041 1.14501003734478 0.93651204585085 C29H40O9 C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 OWPWFVVPBYFKBG-NYVHBPEFSA-N SID428306, calotropin CALOTROPIN 478082 Y 1.01 1.01 1.01 6 7.27418303571429 6 7.27418303571429 3.8059950569332 3.8059950569332 Yes 7.00594887790272 1.9112434269885 3.46818797878109 C29H38O9 C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 YOCULAYFPPWLRI-OLEQQPCLSA-N uscharidin USCHARIDIN 478083 N, Y 1.01 0.843333333333333 1.01 6 6.59486458333333 6 6.59486458333333 5.79189938923326 5.79189938923326 Yes 7.28265075152132 1.13863590165132 0.802965194100071 C31H42O10 C[C@@H]1C[C@H](OC(=O)C)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 OXKMZIABKYHLAR-SVDYBJNLSA-N asclepin ASCLEPIN 504615 Y 1.01 1.01 1.01 6 6.23589583333333 6 6.23589583333333 5.57644150937293 5.57644150937293 Yes 5.97641899329844 1.1182571937412 0.659454323960404 C31H42O11 C[C@@H]1C[C@H](OC(=O)C)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H]([C@H](O)C[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 WUKLZVMMOYZVQR-MVELXVHSSA-N 16alpha-hydroxyasclepin 478085 Y 1.01 1.01 1.01 6 5.99828125 6 5.99828125 5.55938766580363 5.55938766580363 Yes 5.93737405932601 1.07894638952704 0.438893584196369 C31H42O11 C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H]([C@@H](C[C@]56O)OC(=O)C)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 BMPDNBQADRWROC-MVELXVHSSA-N 16alpha-acetoxycalotropin 478087 Y 1.01 1.01 1.01 2 8.47485267857145 2 8.47485267857145 5.74265845559477 5.74265845559477 Yes 1.47577167336408 2.73219422297668 C29H40O10 C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 VPSWGLHADLBZCW-CSJYPWDASA-N 12beta-hydroxycalotropin 478271 N, Y 0.867142857142857 0.152857142857143 0.581428571428571 7 4.46273724489796 7 5.11944642857143 4.8827342938395 4.8827342938395 Yes 4.96 1.04847942166965 0.236712134731929 C25H32N2O3 COc1ccc(CN2C[C@H]3CC[C@H](Oc4ccccc4)[C@@H]2CN3CC=C)c(OC)c1 OFZJESTZGFUIDV-QDSKXPNFSA-N (-)-(1S,2S,5R)-6-Allyl-8-(2,4-dimethoxybenzyl)-2-phenoxy-6,8-diazabicyclo[3.2.2]nonane 478577 Y 1.01 1.01 0.676666666666667 3 7.5139375 3 7.5139375 5.55356435608181 5.55356435608181 Yes 1.35299368445624 1.96037314391819 C27H28ClN5O6 Cl.CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c5N(CCN6CCOCC6)C(=O)Nc7cccc(nc34)c57)C2=O CYKNYDIKDFIXBX-YCBFMBTMSA-N (10S)-10-ethyl-10-hydroxy-23-[2-(morpholin-4-yl)ethyl]-8-oxa-4,15,21,23-tetraazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9,22-trione hydrochloride 478649 Y 1.01 1.01 0.676666666666667 3 5.3829125 3 5.3829125 5.99936507084419 5.99936507084419 Yes 0.897247031383365 -0.61645257084419 C26H26N4O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c5N(CCC(C)C)C(=O)Nc6cccc(nc34)c56)C2=O UGBLMPGTKHOISR-SANMLTNESA-N (10S)-10-ethyl-10-hydroxy-23-(3-methylbutyl)-8-oxa-4,15,21,23-tetraazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9,22-trione 478651 Y 1.01 1.01 0.676666666666667 3 5.07650260416667 3 5.07650260416667 4.76779431201275 4.76779431201275 Yes 1.06474865985223 0.30870829215392 C26H26N4O4S CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c5N(CCC(C)C)C(=S)Nc6cccc(nc34)c56)C2=O NFUUMPJIKLCOFX-SANMLTNESA-N (10S)-10-ethyl-10-hydroxy-23-(3-methylbutyl)-22-sulfanylidene-8-oxa-4,15,21,23-tetraazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione 479945 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.30699305555556 3 5.30699305555555 4.08260106795075 4.08260106795075 Yes 1.29990488103688 1.2243919876048 C29H39N3O2 CN(C)C12CC(OC(=O)CN3CCN(C)CC3)C(C(C1)c4ccccc4)C(C2)c5ccccc5 VANYNAYYQKUCBP-UHFFFAOYSA-N (2SR,6RS,7RS)-(+/-)-4-Dimethylamino-6,7-diphenylbicyclo [2.2.2]octan-2-yl 2-(4'-methylpiperazin-1'-yl)acetate 479973 N, Y 0.51 0.51 0.51 6 4.98150836127075 6 4.98150836127075 6.32450045557491 6.32450045557491 Yes 0.787652463030445 -1.34299209430416 C22H15NO4 COC(=O)c1ccccc1NC(=O)c2cccc3c4ccccc4C(=O)c23 RRMXJGGGDJCORU-UHFFFAOYSA-N methyl 2-(9-oxo-9H-fluorene-1-carboxamido)benzoate 479995 Y 0.867142857142857 1.01 0.438571428571429 7 6.09242857142858 7 6.15812500000001 6.64287132062496 6.64287132062496 Yes 0.927027591348955 -0.48474632062495 C22H22N2O5 COc1cc2C(=O)N(CCN(C)C)c3cc4c5OCOc5ccc4c(c1OC)c23 XEOKAJIDDOWYMB-UHFFFAOYSA-N 10-(2-Dimethylamino-ethyl)-6,7-dimethoxy-10H-1,3-dioxa-10-aza-cyclopenta[j]acephenanthrylen-9-one 480653 Y 0.51 1.01 0.135 8 6.61891071428572 8 6.61891071428572 5.45357984833273 5.45357984833273 Yes 1.21368181971504 1.16533086595299 C22H26N4O3 COc1cc(OC)c(c(OC)c1)c2nc(nc3ccccc23)N4CCN(C)CC4 DMYZHTRVVMGVAU-UHFFFAOYSA-N 2-(4-methylpiperazin-1-yl)-4-(2,4,6-trimethoxyphenyl)quinazoline 481086 N, Y 0.867142857142857 0.724285714285714 0.438571428571429 7 4.47217857142857 7 5.25221130952381 5.17508040172512 5.17508040172512 Yes 1.01490429168462 0.077130907798689 C24H26N2O3 COc1cc2C(=O)N(CCN3CCCCC3)c4cc5ccccc5c(c1OC)c24 RJFAACKIMXBBMS-UHFFFAOYSA-N 1,2-dimethoxy-5-(2-(piperidin-1-yl)ethyl)dibenzo[cd,f]indol-4(5H)-one 481215 Y 1.01 1.01 0.343333333333333 3 6.96805357142858 3 6.96805357142858 3.5013073209408 3.5013073209408 Yes 1.99012909542492 3.46674625048778 C26H28O14 COc1c(O)c2C(=O)C(=C(Oc2cc1O[C@@H]3O[C@H](COC(=O)C(C)C)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)c(O)c4)O AIDVHFDSVRUDAJ-BUEDXGQVSA-N patuletin 7-O-(6''-isobutyryl)glucoside 481216 Y 1.01 1.01 0.343333333333333 3 6.96805357142858 3 6.96805357142858 3.74840179930441 3.74840179930441 Yes 1.8589398747812 3.21965177212417 C27H30O14 CCC(C)C(=O)OC[C@H]1O[C@@H](Oc2cc3OC(=C(O)C(=O)c3c(O)c2OC)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]1O SFYSEZGEYNZKDD-DUMLXZITSA-N patuletin 7-O-[6''-(2-methylbutyryl)]glucoside 481217 Y 1.01 1.01 0.343333333333333 3 6.96805357142858 3 6.96805357142858 3.20423988264488 3.20423988264488 Yes 2.1746354288796 3.7638136887837 C27H30O14 COc1c(O)c2C(=O)C(=C(Oc2cc1O[C@@H]3O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@H](O)[C@H]3O)c4ccc(O)c(O)c4)O SOEZANHKTWLRIX-BAHLFPRBSA-N patuletin 7-O-(6''-isovaleryl)glucoside 481224 Y 1.01 1.01 0.76 4 6.11302053571429 4 6.11302053571429 5.55212212228367 5.55212212228367 Yes 6.48746942600922 1.10102414915901 0.56089841343062 C19H26O5 C\C=C/C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)[C@]24CO4 AGQQMRNEWSVYSU-DUGZWPNFSA-N 8-Dihydrotrichothecinol A 8-DIHYDROTRICHOTHECINOL A 643858 Y 0.51 1.01 0.76 4 5.65839732142857 4 5.65839732142857 4.27570563284647 4.27570563284647 Yes 1.32338327455475 1.3826916885821 C30H48O6S C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@H](CC[C@@]45C[C@@]35CC[C@]12C)OS(=O)(=O)O JZWIJMFLMKBCLP-PAEBMLBLSA-N (1R,3aS,3bS,5aR,6R,7S,91R,101S,12aR)-6-(hydroxymethyl)-3a,6,12a-trimethyl-1-((R)-6-methyl-4-oxohept-5-en-2-yl)hexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-7-yl sulfate 481486 N, Y 0.61 0.21 0.21 5 5.62359744047619 5 5.62359744047619 4.85704135412665 4.85704135412665 Yes 1.15782366886752 0.76655608634954 C36H28O10 CC1=C[C@H](c2cc(O)c3C(=O)c4cccc(O)c4Oc3c2O)[C@@](C)(CC1)\C=C\c5cc(O)c6C(=O)c7cccc(O)c7Oc6c5O XYRCPMXSIHHGSO-OOJAHBNDSA-N Garcilivin A GARCILIVIN A 481487 N, Y 0.61 0.81 0.21 5 5.72225 5 5.72225 4.01176496061387 4.01176496061387 Yes 1.42636721148399 1.71048503938613 C36H28O10 CC1=C[C@@H](c2cc(O)c3C(=O)c4cccc(O)c4Oc3c2O)[C@@](C)(CC1)\C=C\c5cc(O)c6C(=O)c7cccc(O)c7Oc6c5O XYRCPMXSIHHGSO-VDSQSLJXSA-N Garcivilin C GARCIVILIN C 481488 N, Y 0.61 0.21 0.21 5 6.95840625 5 6.95840625 3.81641238222109 3.81641238222109 Yes 1.82328468548525 3.14199386777891 C31H26O10 COc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)c([C@@H]4C(O)c5c(O)cc(O)cc5O[C@H]4c6ccc(O)cc6)c3O2 XNZXBSSGLCCBPV-FEVFIROASA-N ent-Naringeninyl-(I-3alpha,II-8)-4'-O-methylnaringenin 481562 Y 1.01 1.01 1.01 2 5.43325 2 5.43325 6.47133577493384 6.47133577493384 Yes 0.839587094374739 -1.03808577493384 C24H24O6 COc1cc2CC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@]3(O)c2cc1OC)C(=C)C VLRBQHKOZYBRDR-MEKIYTOJSA-N 12-hydroxyrotenone 481621 Y 1.01 1.01 0.343333333333333 3 5.44709821428571 3 5.54390178571429 5.74216183339329 5.74216183339329 Yes 0.965472925801912 -0.198260047679 C44H75N5O10 CC\C=C(/C)\[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](OC(=O)\C(=C\C[C@H](O)[C@@H]1C)\C)[C@@H](C)CC)C(C)C)C(C)C LRWWIPZJXHBJSP-JRVPDWMCSA-N Aurilide B AURILIDE B 481622 Y 1.01 1.01 0.51 2 6.12504464285714 2 6.61352678571429 5.46483296948716 5.46483296948716 Yes 1.21019742463143 1.14869381622713 C43H73N5O10 CC\C=C(/C)\[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](OC(=O)\C(=C\C[C@H](O)[C@@H]1C)\C)C(C)C)C(C)C)C(C)C BCIDYWRVGQFMIS-NOZRKBPESA-N Aurilide C AURILIDE C 481651 N, Y 0.700140845070423 0.164929577464789 0.221267605633803 71 5.53054017857143 71 5.53054017857143 4.80731738596052 4.80731738596052 Yes 1.15044207289559 0.723222792610911 C36H62O16 CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C)[C@@H](O)[C@H]3OC(=O)C)[C@H]2O)[C@@H](O)[C@H]1O DFGWXZRIFMDDNA-DAZFWBFJSA-N (2S,3R,4R,5R,6S)-2-((2S,3S,4S,5R,6S)-3-acetoxy-6-((2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yloxy)-5-hydroxy-2-methyltetrahydro-2H-pyran-4-yloxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-3,5-diyl diacetate, 1-O-dodecanyl-2,4-di-O-acetyl-alpha-rhamnopyranosyl-(1->3)-4-O-acetyl-alpha-rhamnopyranosyl-(1->4)-alpha-rhamnopyranoside, Cleistrioside-5 481652 N, Y 0.700140845070423 0.193098591549296 0.221267605633803 71 5.05379464285714 71 5.05379464285714 4.9198523388908 4.9198523388908 Yes 1.02722486260564 0.133942303966339 C44H74O21 CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C)[C@@H](O)[C@H]4O)[C@H]3OC(=O)C)[C@H]2O)[C@@H](O)[C@H]1O LWOBLAUKUYVZAM-NQWKIUAWSA-N (2S,3R,4R,5S,6S)-4-((2S,3R,4S,5R,6S)-5-acetoxy-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-((2S,3S,4S,5R,6S)-3-acetoxy-6-((2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yloxy)-5-hydroxy-2-methyltetrahydro-2H-pyran-4-yloxy)-6-methyltetrahydro-2H-pyran-3,5-diyl diacetate, Cleistetroside-2 481686 N, Y 0.121111111111111 0.454444444444444 0.121111111111111 9 3.21041275587092 9 5.42188392857143 5.0806162830428 5.0806162830428 Yes 4.59820363053399 1.06717052155024 0.34126764552863 C56H96O25 CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]4O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]3OC(=O)[C@@H](C)CC)[C@H](C)O[C@H]2O[C@@H]6[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]6O1 UGFCYMGNAMSNEL-VGSNSOKESA-N Murucoidin IV, murucoidin IV MURUCOIDIN IV 481763 Y 0.26 1.01 0.76 4 6.15922546999371 4 6.15922546999371 5.65822529446935 5.65822529446935 Yes 5.22338514797677 1.08854369514308 0.50100017552436 C53H86O21 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H]1O VDRZQZWUCOHKED-BXROMGGZSA-N (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-((2S,3R,4S,5S)-3-((2S,3R,4R,5S,6S)-4-((2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-2-yloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, oleanolic acid 3-O-{O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside} 482170 N, Y 0.65 0.07 0.17 50 5.697326875 50 5.69439361702128 4.26823277251341 4.25274805070234 Yes 4.28220360129179 1.33899152950781 1.44164556631894 C30H18O10 Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(C4=C(Oc5cc(O)cc(O)c5C4=O)c6ccc(O)cc6)c3O2 IQAMTZLKUHMPPE-UHFFFAOYSA-N 13,II8-biapigenin, 3,8''-biapigenin, I3,II8-biapigenin, SID26657985 482233 Y 1.01 1.01 0.676666666666667 3 6.54384375 3 6.54384375 4.30302449890568 4.30302449890568 Yes 5.73888946593886 1.52075447203803 2.24081925109432 C29H32O10 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)CC(=O)C(=C(C(=O)C3=O)C5(C)C)C QVDGHPMALHVSBN-WTLWSZCSSA-N 10-deacetyl-10-oxobaccatin III 482348 Y 1.01 1.01 1.01 1 7.21191517857143 1 7.21191517857143 5.73545833333333 5.73545833333333 Yes 1.25742613047282 1.4764568452381 C40H56O14 CCC[C@H]1CCCCCCC(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O1)[C@H](O)[C@@H](OC(=O)\C(=C\C)\C)[C@@H]2OC(=O)\C=C\c4ccccc4 JMFPDJPZDSGILZ-PRDJDGSESA-N ipomoeassin B IPOMOEASSIN B 482349 Y 1.01 1.01 1.01 1 7.44537053571428 1 7.44537053571428 5.14405013783052 5.14405013783052 Yes 1.44737518807589 2.30132039788376 C42H58O16 CCC[C@H]1CCCCC[C@H](O)C(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](OC(=O)C)[C@@H](C)O[C@H]3O1)[C@H](O)[C@@H](OC(=O)\C(=C\C)\C)[C@@H]2OC(=O)\C=C\c4ccccc4 RTVXDHYKIASJTP-NXNWMAFXSA-N ipomoeassin C IPOMOEASSIN C 482351 Y 1.01 1.01 1.01 1 7.44537053571428 1 7.44537053571428 4.70592513783052 4.70592513783052 Yes 1.58212685447578 2.73944539788376 C42H58O16 CCC[C@H]1CCCCC[C@H](OC(=O)C)C(=O)CCC(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O1)[C@H](O)[C@@H](OC(=O)\C(=C\C)\C)[C@@H]2OC(=O)\C=C\c4ccccc4 ZGJXOLWJZBARNR-WWEQIFPCSA-N ipomoeassin E IPOMOEASSIN E 482472 N, Y 0.76 0.26 0.76 4 5.08991071428572 4 5.08991071428572 4.20895423310328 4.20895423310328 Yes 4.51851393987789 1.20930531252959 0.88095648118244 C26H34O10 CC(=O)O[C@H]1CC\C(=C/[C@@H]2OC(=O)[C@]3(C)O[C@@]23[C@@H](OC(=O)C)[C@H]4[C@](C)(O)C=C[C@H](OC(=O)C)[C@]14C)\C SYJNBQCZPKCZCU-HMOXNCNNSA-N 2,9-diacetyl-2-debutyrlstecholide H 482474 N, Y 0.76 0.26 0.76 4 5.99831696428572 4 5.99831696428572 4.20928753384321 4.20928753384321 Yes 4.51851393987789 1.42501953503021 1.78902943044251 C26H34O10 CC(=O)O[C@H]1CC\C(=C/[C@@H]2OC(=O)[C@]3(C)O[C@@]23[C@@H](OC(=O)C)[C@H]4[C@@]5(C)O[C@H]5C[C@H](OC(=O)C)[C@]14C)\C ANJHIXLYXNTIDW-JBMNAVMDSA-N 2-beta-acetoxy-2(debutyryloxy)stecholide E acetate 482589 N, Y 0.652857142857143 0.581428571428571 0.224285714285714 14 4.57201339285714 14 5.40317410714286 3.69473215201821 3.69473215201821 Yes 1.4623994067314 1.70844195512465 C41H62O13 CC(C)C1=CC(=O)[C@@](C)(O1)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C5(C)C)[C@]4(C)C(=O)C[C@]23C WPXIIGGPWPYUSJ-ZRJNTGDHSA-N Picfeltarraegenin I 3-O-alpha-l-rhamnopyranosyl-(1->2)-beta-d-xylopyranoside PICFELTARRACEMIN IA 482632 Y 1.01 1.01 1.01 4 6.24646875 4 6.24646875 4.08635691792191 4.08635691792191 Yes 4.70645972419764 1.5286155554852 2.16011183207809 C26H34O11 C[C@H]1[C@@H](O)C[C@H](OC(=O)C)[C@@]2(C)[C@H]1[C@]3(OC(=O)C)[C@@]2(O)[C@H](C\C(=C/[C@@H]4OC(=O)[C@@]5(C)O[C@]345)\C)OC(=O)C QOSVVDSZORDOQG-UONOOGLHSA-N excavatolide D EXCAVATOLIDE D 482646 N, Y 0.76 0.51 1.01 4 5.22470982142857 4 5.22470982142858 5.20034626920564 5.20034626920564 Yes 5.45638353464605 1.00468498653007 0.024363552222936 C24H32O9 C[C@H]1[C@@H](O)C[C@H](OC(=O)C)[C@@]2(C)[C@H]1[C@]3(O)[C@]2(CC\C(=C/[C@@H]4OC(=O)[C@@]5(C)O[C@]345)\C)OC(=O)C GUVBXRZCFNTRBW-KLEDXUJXSA-N excavatolide E EXCAVATOLIDE E 482647 N, Y 1.01 0.26 1.01 4 6.53915 4 6.53915 3.17980015091347 3.17980015091347 Yes 3.81954393554187 2.05646571786012 3.35934984908653 C24H29ClO10 C[C@H]1[C@@H](OC(=O)C)[C@@H]2O[C@@H]2[C@@]3(C)[C@H]1[C@@]4(OC(=O)C)[C@]5(O)[C@@H](C)C(=O)O[C@H]5[C@@H](Cl)C(=C)[C@H]6O[C@H]6[C@@]34O JREXLOZERBCEHV-LLEYQMESSA-N brianolide BRIANOLIDE 482648 N, Y 1.01 0.51 1.01 4 6.9175625 4 6.9175625 4.35998833869486 4.35998833869486 Yes 4.21419206630985 1.58660114721104 2.55757416130514 C26H34O10 C[C@H]1[C@H](C[C@H](OC(=O)C)[C@@]2(C)[C@H]1[C@]3(O)[C@]2(CC\C(=C/[C@@H]4OC(=O)[C@@]5(C)O[C@]345)\C)OC(=O)C)OC(=O)C XCFTUEKBYWIJDG-ORWZVTHWSA-N 12-acetylexcavatolide E 482717 N, Y 0.691818181818182 0.646363636363636 0.919090909090909 22 8.331375 22 8.331375 5.59183186763809 5.59183186763809 Yes 5.93099893965866 1.48991872381153 2.73954313236191 C22H22O7 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24 ZGLXUQQMLLIKAN-CJMONDIMSA-N deoxypicropodophyllin, deoxypicropodophyllotoxin DEOXYPICROPODOPHYLLIN 482802 Y 0.676666666666667 1.01 0.843333333333333 6 6.877875 6 6.877875 3.96066246975287 3.96066246975287 Yes 7.61542395288594 1.73654661373585 2.91721253024713 C20H22N2O2 COc1cccc(c1)[C@@H]2CC(=O)c3cc(ccc3N2)N4CCCC4 UZLQYIIQUWXCBD-IBGZPJMESA-N 2,3-dihydro-2-(3'-methoxyphenyl)-6-pyrrolinyl-4-1(H)-quinolone 482820 N, Y 0.581428571428571 0.438571428571429 1.01 7 5.55631807032598 7 5.55631807032598 5.45301809671125 5.45301809671125 Yes 5.99676833209529 1.01894363300885 0.10329997361473 C18H25N2O12P O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H]2NC(=O)c3c(O)c4OCOc4cc3[C@H]2[C@H]1O.C5COCCN5 MWFBJBIKWLNCBZ-FKJAIBLQSA-N Morpholinium Pancratistatin 4-O-Phosphate 482822 N, Y 0.581428571428571 0.295714285714286 1.01 7 6.51824064381966 7 6.51824064381966 5.63052897561748 5.63052897561748 Yes 6.12470901564085 1.15766043866328 0.88771166820218 C34H40N3O13P COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)c2c1.O[C@@H]5[C@@H](O)[C@@H](OP(=O)(O)[O-])[C@@H]6NC(=O)c7c(O)c8OCOc8cc7[C@H]6[C@H]5O XKPRZTFGAMRRCK-KSTFCGCWSA-N Quinium Pancratistatin 4-O-Phosphate 482823 N, Y 0.581428571428571 0.724285714285714 1.01 7 6.22703495261461 7 6.22703495261461 5.53546731059029 5.53546731059029 Yes 6.05823283816674 1.12493392214624 0.691567642024317 C34H40N3O13P COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.O[C@@H]5[C@@H](O)[C@@H](OP(=O)(O)O)[C@@H]6NC(=O)c7c(O)c8OCOc8cc7[C@H]6[C@H]5O XKPRZTFGAMRRCK-DHMYISLASA-N Quinidium Pancratistatin 4-O-Phosphate 482886 Y 1.01 1.01 1.01 1 7.62141964285715 1 7.62141964285715 4.59737866088071 4.59737866088071 Yes 1.65777505074971 3.02404098197644 C32H50O5 C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)[C@H](O)[C@@H](O)[C@H](OC(=O)C)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C AOIASSREKJZRTB-YICOVJBKSA-N 1beta,2alpha-dihydroxy-3beta-acetoxy-11-oxours-12-ene 482924 N, Y 0.76 0.26 0.76 4 7.78770526006327 4 7.78770526006327 5.58406513167274 5.58406513167274 Yes 5.865 1.3946300905216 2.20364012839053 C69H77NO17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)\C=C\C[C@@H]8C[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@]9(C)[C@H]8O CVCWBNBLYGMZJE-UMDQFBBASA-N 7-{4-[3,17beta-Dihydroxyestra-1,3,5(10)-triene-16alpha-yl]-2E-but-2-enoyl}taxol 482926 N, Y 0.76 0.26 0.76 4 8.14688609428146 4 8.14688609428146 6.18213346715882 6.18213346715882 Yes 6.6 1.3178114218271 1.96475262712264 C67H75NO18 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)CCC(=O)O[C@@H]8C[C@]9(C)[C@@H](O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@@H]8%10)C3=O)C5(C)C)C UMPHVASZXVNOLR-PWCXNVALSA-N Succinic acid, 3,17beta-dihydroxyestra-1,3,5(10)-triene-11alpha-yl ester 10-deacetyl-7-epi-taxol ester 482981 Y 1.01 1.01 0.51 2 5.60034375 2 5.60034375 6.8555650621798 6.8555650621798 Yes 0.816904762657057 -1.2552213121798 C45H61NO16 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H](\C(=C(\OC(=O)C)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCOC(=O)C)OC(=O)C XAHUXZQCULJEGN-DAKOIUCFSA-N 7,19-cyclotaxoid 482983 Y 1.01 1.01 0.51 2 5.5565625 2 5.5565625 7.43807320609232 7.43807320609232 Yes 0.747043265915798 -1.88151070609232 C46H65NO15 CC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)O\C\1=C(/C)\[C@H]([C@H](OC(=O)c2ccccc2)[C@]3(O)C[C@H](O)C(=C(C1=O)C3(C)C)C)[C@@]4(CO[C@@H]4CCOC(=O)C(C)(C)C)OC(=O)C QRPNUEXNPVLVJX-YYDIKNNXSA-N (1S,2S,3R,4E,9S)-3-[(2R,3S)-3-(acetyloxy)-2-{2-[(2,2-dimethylpropanoyl)oxy]ethyl}oxetan-3-yl]-5-{[(2S,3R)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-1,9-dihydroxy-4,8,11,11-tetramethyl-6-oxobicyclo[5.3.1]undeca-4,7-dien-2-yl benzoate 482985 Y 1.01 1.01 0.51 2 6.00179464285715 2 6.00179464285715 9.22378017210207 9.22378017210207 Yes 0.650687086083206 -3.22198552924492 C43H59NO15 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H](\C(=C(\OC(=O)C)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C GADHKUIBBBTEKU-TVOQDSAMSA-N 9-Acetyl IDN 5390 483060 N, Y 0.919090909090909 0.646363636363636 0.464545454545455 11 5.46934375 11 5.46934375 4.22714935101126 4.22714935101126 Yes 1.29386101503406 1.24219439898874 C34H28Br4N4O9 O\N=C\1/Cc2ccc(Oc3cc(C\C(=N/O)\C(=O)NC[C@@H](O)c4ccc(Oc5cc(CCNC1=O)cc(Br)c5O)c(Br)c4)cc(Br)c3O)c(Br)c2 YBDUMXZBKBTNGS-JWAODPOQSA-N bastadin 10 BASTADIN 10 483083 Y 0.343333333333333 1.01 0.343333333333333 3 7.7625625 3 7.7625625 5.77301947155803 5.77301947155803 Yes 1.34462780495439 1.98954302844197 C45H72O13 C[C@H](CC[C@H]1CC[C@@]2(CC[C@H]3O[C@H]([C@@H](O)C[C@H](C)[C@H]4O[C@@]5(CC[C@H]4C)OCCC[C@H]5C)C(=C)[C@@H](O)[C@@H]3O2)O1)[C@@H]6CC(=C[C@@]7(O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]7O)O6)C YPDROYATRIXSOM-BKLHYCIZSA-N 14,15-dihydrodinophysistoxin-1 483136 N, Y 0.676666666666667 0.676666666666667 1.01 3 7.64921875 3 7.64921875 5.87971318929302 5.87971318929302 Yes 1.30095099943468 1.76950556070698 C22H21ClO7 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Cl)c4cc5OCOc5cc24 UPDMGTICYKMZRT-LGWHJFRWSA-N 7alpha-chloro-7-deoxyepipodophyllotoxin 483138 N, Y 0.81 0.81 1.01 5 5.13950178571429 5 5.13950178571429 5.28074078087511 5.28074078087511 Yes 0.973253942766451 -0.141238995160824 C23H24O8 CO[C@@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc5OCOc5cc14 XQXXTTFZQSPXBR-MGNXDGSBSA-N 4-O-methylpodophyllotoxin, 7-O-methylpodophyllotoxin 483157 N, Y 0.926666666666667 0.76 0.843333333333333 12 6.91326220238097 12 6.4514955357143 5.40668576522361 5.40668576522361 Yes 5.78313935092589 1.19324403448986 1.04480977049069 C29H40O10 C[C@H]1O[C@H](C[C@H](O)[C@H]1O)O[C@H]2CC[C@]3(C=O)[C@H]4[C@H](O)C[C@]5(C)[C@@H](CC[C@]5(O)[C@@H]4C=C[C@]3(O)C2)C6=CC(=O)OC6 CDZXBUGXNQTUPX-FZBULFSASA-N 17-epi-11alpha-hydroxy-6,7-dehydrostrophanthidin-3-O-beta-boivinopyranoside 483158 N, Y 0.426666666666667 0.843333333333333 0.843333333333333 12 6.63863645833333 12 6.0874859375 5.91495478777776 5.91495478777776 Yes 6.74606996598224 1.02916863372798 0.17253114972224 C29H40O9 C[C@H]1O[C@H](C[C@H](O)[C@H]1O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4C=C[C@]3(O)C2)C6=CC(=O)OC6 YRCCUUYOXFAUMW-PDSBPYSYSA-N 6,7-dehydrostrophanthidin-3-O-beta-boivinopyranoside 483159 N, Y 0.426666666666667 0.926666666666667 0.843333333333333 12 6.79363072916667 12 6.639521875 4.52331046642871 4.52331046642871 Yes 5.92081246706625 1.46784571262076 2.11621140857129 C30H42O9 CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4C=C[C@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O XAZFYXRTXXHUNA-SJNNCRIMSA-N 6,7-dehydrostrophanthidin-3-O-beta-oleandropyranoside 483286 N, Y 0.843333333333333 0.843333333333333 1.01 6 6.51340625000001 6 6.51340625000001 6.42628597979864 6.42628597979864 Yes 5.74236556575282 1.01355686168889 0.0871202702013703 C46H50N2O18 C[C@@H]1[C@H](C)C(=O)O[C@H]2[C@H](OC(=O)C3=CN(C)C(=O)C=C3)[C@H](OC(=O)c4ccccc4)[C@@]5(COC(=O)C)[C@H](OC(=O)C)[C@@H](O)[C@@H]6[C@@H](OC(=O)C)[C@]5(O[C@@]6(C)COC(=O)c7cccnc17)[C@]2(C)O RQZCESDGZDJIIK-QPSPWVOASA-N Emarginatine F EMARGINATINE F 483468 N, Y 0.76 0.76 0.76 4 5.8889875 4 5.8889875 3.55292149670121 3.55292149670121 Yes 5.4754559055553 1.6575056627251 2.33606600329879 C48H78O21 COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3CC=C5[C@@H]6CC(C)(C)[C@@H](O)[C@H](O)[C@]6(CO)[C@H](O)[C@H](O)[C@@]45C)C2(C)C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@@H]1O[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O HAKHPDLODDSOTK-XWMBHQINSA-N (2S,3S,4S,5R,6R)-methyl 3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yloxy)-4-hydroxy-6-((3S,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-carboxylate 483494 Y 0.81 1.01 0.81 5 5.88338392857143 5 5.88338392857143 4.64346732022151 4.64346732022151 Yes 5.21919382222819 1.26702386876942 1.23991660834992 C38H66O13 CO[C@@H]1[C@@H](O)[C@H](O)CO[C@H]1O[C@@H]2[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H](CC[C@@H](C)[C@H]3C[C@@H](O)[C@H]4[C@@H]5C[C@H](O)[C@H]6[C@@H](O)[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)C(C)C SRHHFANWNGFINK-YLQWIAHFSA-N (24S)-24-O-[2-O-methyl-beta-D-xylopyranosyl-(1->2)-beta-D-xylofuranosyl]-5alpha-cholestane-3beta,4beta,6alpha,15beta,24-pentol CERTONARDOSIDE H3 483513 N, Y 0.176666666666667 0.843333333333333 0.176666666666667 6 5.82595535714286 6 5.82595535714286 4.53528921751381 4.53528921751381 Yes 1.28458298417771 1.29066613962905 C27H38O7 C[C@H]1C[C@@H](C=C(C)C)c2c(C)c(O[C@H]3OC[C@@H](OC(=O)C)[C@@H](O)[C@@H]3O)c(O)c4[C@@H](C)CC[C@H]1c24 GKCBYTVPJRUVKI-JWJDLXRRSA-N pseudopterosin U PSEUDOPTEROSIN U 483568 N, Y 1.01 0.51 0.51 2 5.08689583333333 2 5.08689583333333 5.13884360052774 5.13884360052774 Yes 0.98989115621478 -0.0519477671944104 C38H60O13 C[C@H]1CO[C@]2(C[C@@H]1O)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C CEUOJNPNKKLCDB-VVFBCDONSA-N (24S,25S)-3beta,24-dihydroxyspirost-5-en-1beta-yl O-alpha-L-rhamnospyranosyl-(1->2)-alpha-L-arabinopyranoside 483576 Y 1.01 1.01 0.51 2 6.264984375 2 6.264984375 3.48637669294035 3.48637669294035 Yes 1.79699009223132 2.77860768205965 C39H66O12 CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O NPZPDQQJKCUAIA-QKRSNQJASA-N (22S)-16beta-[(alpha-L-rhamnopyranosyl)oxy]-3beta,22-dihydroxycholest-5-en-1beta-yl alpha-L-rhamnopyranoside 483577 Y 1.01 1.01 0.51 2 6.264984375 2 6.264984375 3.48637669294035 3.48637669294035 Yes 1.79699009223132 2.77860768205965 C39H66O12 C[C@H]([C@@H](O)CC=C(C)C)[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O BAWUURNLFXGLTO-FIHIGEQISA-N (22S)-16beta-[(alpha-L-rhamnopyranosyl)oxy]-3beta,22-dihydroxycholest-24-en-1beta-yl alpha-L-rhamnopyranoside 483578 Y 1.01 1.01 0.51 2 6.264984375 2 6.264984375 4.15720731820181 4.15720731820181 Yes 1.50701754698871 2.10777705679819 C39H64O12 C[C@H]([C@@H](O)CC=C(C)C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O HBFIQSRDVUCIJX-QKRSNQJASA-N (22S)-16beta-[(alpha-L-rhamnopyranosyl)oxy]-3beta,22-dihydroxycholesta-5,24-dien-1beta-yl alpha-L-rhamnopyranoside 483594 Y 0.81 1.01 0.41 5 5.02427142857143 5 5.02427142857143 5.28221053065187 5.28221053065187 Yes 4.92 0.951168341249623 -0.25793910208044 C42H68O13 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O LEQCLUFJRGKLOA-AZJHMOOBSA-N (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-((2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, 3-O-[beta-D-glucopyranosyl-(1-2)-beta-D-galactopyranosyl]oleanolic acid 483616 Y 0.51 1.01 0.0933333333333333 12 5.93590625 12 5.93590625 5.19008772500831 5.19008772500831 Yes 1.14370056240051 0.74581852499169 C44H60N4O12 COC(CC1OC(=O)CC(O)C\C=C\C(=O)C(C)C(OC)c2coc(n2)c3coc(n3)c4coc(\C=C\CCC1C)n4)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC PHNAXDMXCYGYGB-BVXXYHMNSA-N Halichondramide, halichondramide HALICHONDRAMIDE 483618 N, Y 0.51 0.295714285714286 0.224285714285714 14 7.31221875 14 7.31221875 4.55007871920536 4.55007871920536 Yes 1.60705324044966 2.76214003079464 C44H62N4O13 COC(CC1OC(=O)CC(O)CC(O)CC(=O)C(C)C(OC)c2coc(n2)c3coc(n3)c4coc(\C=C\CCC1C)n4)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC ZFFIZZXYOLCUDD-JMRZXEDWSA-N Jaspisamide A, jaspisamide A JASPISAMIDE A 483620 N, Y 0.51 0.676666666666667 0.0933333333333333 12 5.6268125 12 5.6268125 4.16868865182826 4.16868865182826 Yes 1.34977998357643 1.45812384817174 C44H60N4O12 COC(CC1OC(=O)CC(O)\C=C\CC(=O)C(C)C(OC)c2coc(n2)c3coc(n3)c4coc(\C=C\CCC1C)n4)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC WVEACYJDWUEKPP-PDQFFGMUSA-N Neohalichondramide, neohalichondramide NEOHALICHONDRAMIDE 483621 Y 0.51 1.01 0.0933333333333333 12 5.93590625 12 5.93590625 4.9532255696816 4.9532255696816 Yes 1.1983920712865 0.9826806803184 C44H60N4O12 COC(CC1OC(=O)CC(O)C\C=C/C(=O)C(C)C(OC)c2coc(n2)c3coc(n3)c4coc(\C=C/CCC1C)n4)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC PHNAXDMXCYGYGB-OOFFNIEVSA-N (19Z)-Halichondramide, (19Z)-halichondramide 483729 N, Y 0.565555555555556 0.787777777777778 0.343333333333333 9 6.19313333333333 9 6.8789375 4.83908078677754 4.83908078677754 Yes 5.0125182055362 1.42153805714429 2.03985671322246 C30H48O7 CC(C)(O)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C VVBWBGOEAVGFTN-LPQIEKFGSA-N 23,24-dihydrocucurbitacin F, 25-Deacetyl hemslecin A 483730 N, Y 1.01 0.51 1.01 4 5.11715625 4 5.16598958333334 4.12798758493054 3.63493076540094 Yes 1.42120714719129 1.5310588179324 C25H28O11 COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)C6=CC(=O)OC6=C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)C)[C@@H]24 ZZKFDOQILIXHHH-UAXMYPJESA-N Sergeolide, sergeolide, sergiolide SERGEOLIDE 483749 N, Y 1.01 0.0283150183150183 0.973369963369963 273 5.0258125 273 5.0258125 3.05236327457228 3.04532973504088 Yes 1.65033442591481 1.98048276495912 C30H44K2O16S2 [K+].[K+].CC(C)CC(=O)O[C@H]1[C@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CCC4[C@]3(C)C2)C(=C)[C@H]5O)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-] IUCNQFHEWLYECJ-CXCSZTQTSA-L Atractyloside, atractyloside ATRACTYLOSIDE 483849 N, Y 0.81 0.21 1.01 5 7.06160446428572 5 7.06160446428571 5.02359035893995 5.02359035893995 Yes 1.40568875241169 2.03801410534576 C22H20O7 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3C(=O)OCC3=Cc4cc5OCOc5cc24 HMOQGLNIZXPXJE-WOJBJXKFSA-N alpha-apopicropodophyllin, alpha-apopicropodophyllotoxin 505436 Y 0.837586206896552 1.01 0.320344827586207 29 5.75007543103448 29 5.76175 3.40786107759329 2.27876139895526 Yes 2.52845690761726 3.48298860104474 C26H32O11 COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 ZZZYHIMVKOHVIH-MWFXHRFLSA-N Brusatol, brusatol BRUSATOL 483908 N, Y 1.01 0.343333333333333 1.01 3 5.74649702380954 3 5.75147098214287 4.03756652433038 4.03756652433038 Yes 1.4244894659901 1.71390445781249 C22H24O7 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3COC[C@@H]3[C@@H](O)c4cc5OCOc5cc24 FWDFUPDYYVFPPF-YJPXFSGGSA-N (2R,5R)-9-((R)-3,4,5-Trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-ol, anhydropodophyllol ANHYDROPODOPHYLLOL 484019 Y 0.6975 1.01 0.3225 16 7.08540625 16 7.08540625 6.37738410491347 6.37738410491347 Yes 1.11102077802418 0.708022145086531 C48H71N5O14 CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC(=O)N)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O VDALFVIVHBKWES-NODZMMCWSA-N kabiramide C KABIRAMIDE C 484053 N, Y 0.93 0.45 0.53 25 6.30203571428572 25 6.48593487394959 3.61097436694916 3.14038864297316 Yes 2.06532872562201 3.34554623097643 C50H80N8O11 CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O MLDFWFKDAWCBSV-JXVYMESPSA-N Dolastatin 12, SID121285146, epidolastatin DOLASTATIN 12 484163 N, Y 0.994375 0.51 0.056875 64 6.21567689732143 64 5.21532142857143 4.5282071082014 4.5282071082014 No 1.15174092172718 0.68711432037003 C39H64O13 C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O MMTWXUQMLQGAPC-YXOKLLKRSA-N Timosaponin AIII, timosaponinA-III TIMOSAPONIN AIII 484300 Y 1.01 1.01 1.01 1 7.43194928825622 1 7.43194928825622 7.70693575354254 7.70693575354254 Yes 0.964319611051653 -0.27498646528632 C54H80O21 COc1ccc(cc1OC)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@H](CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]3OC(=O)C LCNZQZQWMXUXKA-KLHRIIPBSA-N (2S,3R,4S,5R)-2-((2S,3R,4S,5S)-3-acetoxy-5-hydroxy-2-((3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-((S)-6-methyl-3-oxoheptan-2-yl)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yloxy)tetrahydro-2H-pyran-4-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl 3,4-dimethoxybenzoate 484345 Y 0.702307692307692 1.01 0.625384615384616 13 5.8273875 13 5.8161875 4.15429039132334 4.10296682877791 Yes 1.41755654937439 1.71322067122209 C44H64O24 C\C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)\C=C\C=C(/C)\C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O SEBIKDIMAPSUBY-RTJKDTQDSA-N Bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl](2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate, Crocin, SID144205390, SID29216153, crocetin di(beta-gentiobiosyl)ester, crocin-1 CROCIN 484349 N, Y 0.51 0.51 0.26 4 8.48522767857144 4 8.48522767857144 5.16201879652577 5.16201879652577 Yes 1.64378085649016 3.32320888204567 C38H52O14 COC(=O)[C@@]12[C@H](C[C@]3(C)[C@H]([C@@H](C[C@]4(COC(=O)C)[C@@H](C)OC(=O)[C@H]5O[C@H]5[C@@H]34)OC(=O)C)[C@@]1(C)CC[C@@]6(C)[C@@H](CC(=C)C[C@@]26O)OC(=O)C)OC(=O)C VYXXVIXVFCBYMZ-VUXZEDCXSA-N (4R)-7alpha,22beta,12alpha,24-tetraacetoxy-13alpha-carbomethoxy-1beta,2beta-epoxy-18beta-hydroxy-30-nor-3,4-secofriedela-20(29)-en-3,4-olide GALPHIN C 484388 Y 1.01 1.01 0.343333333333333 3 8.49093750000001 3 8.49093750000001 4.53724065864382 4.53724065864382 Yes 1.87138795113812 3.95369684135619 C40H42N4O11S COc1cc2c(CCN[C@]23C[S+]([O-])[C@H]4[C@H]5[C@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](C#N)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O RRCYSJADSSZEAZ-GEFZJANUSA-N Ecteinascidin 786 ECTEINASCIDIN 786 484423 N, Y 0.856153846153846 0.625384615384616 0.317692307692308 13 4.6930859375 13 5.183779296875 4.9328990052847 4.9328990052847 Yes 4.81251021056528 1.05085859072353 0.250880291590301 C30H36O10 COc1cc2[C@H](OC(=O)\C(=C/C)\C)[C@@H](C)[C@@H](C)[C@@H](OC(=O)C)c3cc4OCOc4c(OC)c3c2c(OC)c1OC HIGLJZHMTBHEQS-HWZXAUMYSA-N Interiotherin C, interiotherin C INTERIOTHERIN C 484488 N, Y 0.724285714285714 0.581428571428571 0.724285714285714 7 5.063625 7 5.063625 5.4580409726514 5.4580409726514 Yes 5.30666666666667 0.927736714578052 -0.394415972651397 C26H36O8 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@H](C[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13)OC(=O)C)C(=O)C2=C QKHLDQYQFFOBAK-VCGKDBAHSA-N 3beta-hydroxy-1alpha,7beta,1beta-triacetoxy-ent-kaur-16-en-15-one, Adenanthin C ADENANTHIN C 484490 Y 0.26 1.01 1.01 4 5.80314732142857 4 5.80314732142857 5.415003749458 5.415003749458 Yes 5.49 1.07167928037158 0.38814357197057 C26H36O9 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@@H](OC(=O)C)[C@H](O)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13)C(=O)C2=C QTLPNFQMZWBMDF-LYVLPCRDSA-N Weisiensin A, weisiensin A WEISIENSIN A 484515 Y 0.843333333333333 1.01 0.843333333333333 6 5.13515625 6 5.13515625 4.39075036963325 4.39075036963325 Yes 4.91645394854993 1.16953955877681 0.74440588036675 C28H40O11 COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](C[C@H]4C(=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O)C)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O WBJUWMYAOGSXPY-NBTOIYHCSA-N Picrasinoside B PICRASINOSIDE B 484664 N, Y 1.01 0.51 1.01 2 6.5664375 2 6.5664375 5.14178713892708 5.14178713892708 Yes 1.27707299477399 1.42465036107292 C21H26N2O4 COc1cc2CC[C@H](N)C3=C(C=CC(=O)C(=C3)N(C)C)c2c(OC)c1OC RUQXXMUWOBJEQX-HNNXBMFYSA-N 9-dimethylamino-N-deacetyl-9-demethoxy-isocolchicine 484811 N, Y 0.61 0.61 1.01 5 6.42523721750014 5 5.25383333333333 6.47191918921601 6.47191918921601 Yes 0.811789081372903 -1.21808585588268 C53H59N2NaO19S [Na+].CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCCS(=O)(=O)[O-])[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C UVEHUNBYAUGZKH-NDFGNANWSA-M 2'-({4-[(2-sulfoethyl)amino]-1,4-dioxobutyl}oxy)taxol sodium salt 484812 N, Y 0.61 0.61 1.01 5 7.64368021524235 5 7.03136369047619 6.32174047835601 6.32174047835601 Yes 1.11225124070653 0.70962321212018 C54H61N2NaO19S [Na+].CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCCCS(=O)(=O)[O-])[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C FBSPSKRPIZXZTM-UQNLZHQSSA-M 2'-({4-[(3-sulfopropyll)amino]-1,4-dioxobutyl}oxy)taxol sodium salt 484813 N, Y 1.01 0.61 1.01 5 6.95557589285715 5 6.95557589285714 6.56445941078345 6.56445941078345 Yes 1.05958091254722 0.39111648207369 C50H54NNaO18S [Na+].CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)CCS(=O)(=O)[O-])[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C HYXSCSJAAJSOLZ-IPWHXCKOSA-M 2'-[(3-sulfo-1-oxopropyl)oxy]taxol sodium salt 485094 N, Y 1.01 0.343333333333333 1.01 3 5.2569375 3 5.2569375 5.10489568237137 5.10489568237137 Yes 1.02978353076904 0.15204181762863 C25H32O10 C[C@H]1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)[C@H](OC(=O)C6(CO)CC6)[C@@H]14 JCTWSMVWIFZHTP-PIEWCIJTSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl 1-(hydroxymethyl)cyclopropane-1-carboxylate 485312 Y 1.01 1.01 1.01 2 7.04068750000001 2 7.04068750000001 5.1110311745936 5.1110311745936 Yes 1.37754735971843 1.92965632540641 C21H18O8 COc1c(O)cc2C[C@@H]3[C@H](COC3=O)C(=O)c4cc5OCOc5cc4c2c1OC WMYDPBCWNFPYSF-OLZOCXBDSA-N steganone STEGANONE 485354 Y 1.01 1.01 1.01 3 7.6351875 3 7.6351875 4.73438455571642 4.73438455571642 Yes 1.6127096162438 2.90080294428358 C29H42O10 CC(C)C(O)(CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O)C(C)C MGJJDKVMAPDHNQ-ATZKMGFOSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl 3-hydroxy-4-methyl-3-(propan-2-yl)pentanoate 485355 Y 1.01 1.01 1.01 3 7.16678125 3 7.16678125 3.96979301273111 3.96979301273111 Yes 1.80532869774725 3.19698823726889 C28H40O10 CC[C@@](O)(CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O)C(C)C YYFUPACSPMCQHM-WOFCQTMBSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (3R)-3-ethyl-3-hydroxy-4-methylpentanoate 485356 Y 1.01 1.01 0.76 4 7.178515625 4 7.21371875 4.55032105433074 4.55032105433074 Yes 1.58532082986417 2.66339769566926 C28H40O10 CC[C@](O)(CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O)C(C)C YYFUPACSPMCQHM-DSVXKTMUSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (3S)-3-ethyl-3-hydroxy-4-methylpentanoate 485357 Y 1.01 1.01 1.01 3 7.30784375 3 7.30784375 3.70208382223432 3.70208382223432 Yes 1.97398116868934 3.60575992776568 C31H44O10 C[C@H]1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)[C@H](OC(=O)CC6(O)C(C)(C)CCC6(C)C)[C@@H]14 USYJTJOPETVLNC-LOHFJIGASA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl 2-(1-hydroxy-2,2,5,5-tetramethylcyclopentyl)acetate 485359 Y 1.01 1.01 1.01 3 6.45897916666667 3 6.45897916666667 5.78079133401158 5.78079133401158 Yes 1.11731747324366 0.678187832655087 C29H40O9 CC(C)C(=CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O)C(C)C PYUKHYBUMPFXAF-HVZBRXDRSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl 4-methyl-3-(propan-2-yl)pent-2-enoate 485360 Y 1.01 1.01 0.76 4 6.287140625 4 6.41409375 5.33150911155552 5.33150911155552 Yes 1.20305407264485 1.08258463844448 C29H42O9 CC(C)C(CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O)C(C)C XCXGVJYAIFAFAL-HVZBRXDRSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl 4-methyl-3-(propan-2-yl)pentanoate 485362 Y 1.01 1.01 0.76 4 6.384678125 4 6.01934375 3.67894346393153 3.67894346393153 Yes 1.63616098181824 2.34040028606847 C27H38O10 CCC(CC)(CO)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O OWLYWICHHKJKBM-UGXMLZRASA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl 2-ethyl-2-(hydroxymethyl)butanoate 485380 Y 1.01 1.01 1.01 3 5.408625 3 5.408625 4.28686537533087 4.28686537533087 Yes 1.26167363013646 1.12175962466913 C25H34O10 C[C@H]1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)[C@H](OC(=O)C(C)(C)CO)[C@@H]14 KOIREGUAEMHXSP-PYQAXFSVSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl 3-hydroxy-2,2-dimethylpropanoate 485381 Y 1.01 1.01 1.01 3 7.61046875 3 7.61046875 5.44526851663014 5.44526851663014 Yes 1.39762965347939 2.16520023336986 C29H36O9 C[C@H]1[C@@H](O)[C@@]2(O)OC[C@@]34[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]23)C)OC(=O)[C@H](OC(=O)C=C(C6CC6)C7CC7)[C@@H]14 WHQCHLMCPMODHR-GNOYLAARSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl 3,3-dicyclopropylprop-2-enoate 485382 Y 1.01 1.01 1.01 3 7.13973958333333 3 7.13973958333333 5.71283322366091 5.71283322366091 Yes 1.24977210147893 1.42690635967242 C32H46O10 CC(C)C1CCC(C)C[C@@]1(O)CC(=O)O[C@@H]2[C@H]3[C@@H](C)[C@@H](O)[C@@]4(O)OC[C@]35[C@@H](C[C@H]6C(=CC(=O)[C@@H](O)[C@]6(C)[C@@H]45)C)OC2=O CQLSLWLOEKTVGT-VZBGQALSSA-N (1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl 2-[(1R)-1-hydroxy-5-methyl-2-(propan-2-yl)cyclohexyl]acetate 485390 N, Y 1.01 0.51 0.51 2 6.24698214285714 2 6.24698214285714 6.2947195641224 6.2947195641224 Yes 0.992416275136807 -0.0477374212652597 C52H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)c8ccccc8)C3=O)C5(C)C)C RFQJEHJFOBAGOA-ZAJIZPAMSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-12-(benzoyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485392 N, Y 1.01 0.51 0.51 2 5.686 2 5.686 6.51528831102464 6.51528831102464 Yes 0.872716559661468 -0.82928831102464 C53H55NO15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)OCc8ccccc8)C3=O)C5(C)C)C SULBVPYILQCPPA-HYWITDEOSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-12-{[(benzyloxy)carbonyl]oxy}-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485393 Y 1.01 1.01 0.51 2 6.6781875 2 6.6781875 6.24241282051557 6.24241282051557 Yes 1.06980869289071 0.43577467948443 C48H53NO14 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C NCTHUZDWFREONY-WUBXVAPUSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485401 Y 1.01 1.01 0.51 2 5.686 2 5.686 5.08826893648369 5.08826893648369 Yes 1.11747238028841 0.59773106351631 C53H57NO15 C\C=C\C(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)C8CC8 OTICECXTXFCYLM-JUTUJJRASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-12-[(2E)-but-2-enoyloxy]-9-(cyclopropanecarbonyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485408 Y 1.01 1.01 0.51 2 6.20385714285714 2 6.20385714285714 5.8062019457327 5.8062019457327 Yes 1.06848800659038 0.39765519712444 C50H54ClNO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)CCl GRFILZZJKYTLQZ-NLXGSHGJSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-9-[(2-chloroacetyl)oxy]-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485409 Y 1.01 1.01 0.51 2 6.26826339285714 2 6.26826339285714 5.27382401555181 5.27382401555181 Yes 1.1885613502409 0.99443937730533 C52H57NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)C8CC8 VGGWDZYKEOEWBC-PRAKAINVSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-9-(cyclopropanecarbonyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485410 Y 1.01 1.01 0.51 2 6.75503125 2 6.75503125 4.5558910063028 4.5558910063028 Yes 1.48270255821635 2.1991402436972 C50H55NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)C MBLOPDKCMFBWEO-MJZMOBIKSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,9-bis(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485411 N, Y 1.01 0.51 0.51 2 5.31784375 2 5.31784375 5.86759396394049 5.86759396394049 Yes 0.906307386414432 -0.549750213940491 C53H61NO15 CCCCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)CC)C(=O)[C@]13C)C5(C)C)C HUXCPSKRWPSVMD-FLVDSFBWSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-9-(pentanoyloxy)-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485412 Y 1.01 1.01 0.51 2 5.31784375 2 5.31784375 5.80711854664504 5.80711854664504 Yes 0.915745684763451 -0.489274796645041 C53H59NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)C=C(C)C FUGNTHBXCYYLHX-FLVDSFBWSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-9-[(3-methylbut-2-enoyl)oxy]-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485413 Y 1.01 1.01 0.51 2 6.26826339285714 2 6.26826339285714 4.5558910063028 4.5558910063028 Yes 1.37585894486619 1.71237238655434 C51H57NO15 CCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)CC)C(=O)[C@]13C)C5(C)C)C VHPBQHSNVWIOHF-LAVNIZMLSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-9,12-bis(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485417 Y 1.01 1.01 1.01 2 6.56005357142858 2 6.56005357142858 6.02879272798884 6.02879272798884 Yes 1.08812060182022 0.53126084343974 C52H60N2O14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CN3CCCCC3)[C@]4(C)[C@@H]2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C([C@@H](O)C4=O)C6(C)C)C UEQDQVYVZNNQKA-DXTHPMJHSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,12-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-9-{[2-(piperidin-1-yl)acetyl]oxy}-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485418 Y 1.01 1.01 1.01 2 7.29428125000001 2 7.29428125000001 7.03487438440159 7.03487438440159 Yes 1.03687441330489 0.25940686559842 C51H58N2O15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CN3CCOCC3)[C@]4(C)[C@@H]2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C([C@@H](O)C4=O)C6(C)C)C YUPFVGXFWHYFIF-OEDNWNMQSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,12-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-9-{[2-(morpholin-4-yl)acetyl]oxy}-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485419 Y 1.01 1.01 1.01 2 7.38163839285715 2 7.38163839285714 6.27231248394682 6.27231248394682 Yes 1.17686075299174 1.10932590891032 C52H61N3O14 CN1CCN(CC(=O)O[C@H]2C[C@H]3OC[C@@]3(OC(=O)C)[C@H]4[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C([C@@H](O)C(=O)[C@]24C)C6(C)C)C)CC1 DSIQSMSTPWYYTA-DXTHPMJHSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,12-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-9-{[2-(4-methylpiperazin-1-yl)acetyl]oxy}-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485421 Y 1.01 1.01 1.01 1 7.77482142857144 1 7.77482142857144 7.0196969362693 7.0196969362693 Yes 1.10757223554774 0.75512449230214 C51H59N3O14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CN3CCNCC3)[C@]4(C)[C@@H]2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C([C@@H](O)C4=O)C6(C)C)C ILCMZJOHVKMHLR-OEDNWNMQSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,12-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-9-{[2-(piperazin-1-yl)acetyl]oxy}-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485422 Y 1.01 1.01 1.01 2 6.68396225373641 2 6.1432417507764 5.67644476767138 5.67644476767138 Yes 1.08223403947547 0.46679698310502 C56H67N3O14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CN3CCC(CC3)N4CCCC4)[C@]5(C)[C@@H]2[C@H](OC(=O)c6ccccc6)[C@]7(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c8ccccc8)c9ccccc9)C(=C([C@@H](O)C5=O)C7(C)C)C ZHCVLHVYVUXRIZ-NVJAZFJSSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,12-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-9-({2-[4-(pyrrolidin-1-yl)piperidin-1-yl]acetyl}oxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485423 N, Y 1.01 0.51 1.01 2 6.67906414549886 2 6.1432417507764 6.03687362140148 6.03687362140148 Yes 1.01761973764 0.106368129374919 C56H62N4O14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CN3CCN(CC3)c4ccccn4)[C@]5(C)[C@@H]2[C@H](OC(=O)c6ccccc6)[C@]7(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c8ccccc8)c9ccccc9)C(=C([C@@H](O)C5=O)C7(C)C)C XCXRQZLQYYGCFC-PQXCICESSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,12-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-9-({2-[4-(pyridin-2-yl)piperazin-1-yl]acetyl}oxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485424 N, Y 1.01 0.51 1.01 2 6.53408200334821 2 5.84348125 5.59985346784345 5.59985346784345 Yes 1.04350609949985 0.24362778215655 C59H65N3O15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)CN3CCN(CC3)c4ccc(cc4)C(=O)C)[C@]5(C)[C@@H]2[C@H](OC(=O)c6ccccc6)[C@]7(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c8ccccc8)c9ccccc9)C(=C([C@@H](O)C5=O)C7(C)C)C AHSADNPBOMCVOF-VHAPJDSCSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-9-({2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl}oxy)-1,12-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 485989 Y 1.01 1.01 1.01 4 5.49215625 4 5.49215625 6.90812608396177 6.90812608396177 Yes 0.795028374301223 -1.41596983396177 C48H59NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)c6ccccc6)C(=C1C)C2(C)C)OC(=O)C)C FNLGIUKUTUWYNK-FPVCOEBPSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-benzoyldocetaxel 485990 Y 1.01 1.01 1.01 4 5.49215625 4 5.49215625 7.54660847226084 7.54660847226084 Yes 0.727764832399559 -2.05445222226084 C49H61NO16 COc1ccccc1C(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C YIYBGHJRUZGUSV-INESZARASA-N 3'-dephenyl-3'-(2-methyl-1-propenyl)-10-(2-methoxybenzoyl)docetaxel 485991 Y 1.01 1.01 1.01 4 5.49215625 4 5.49215625 7.49358069448306 7.49358069448306 Yes 0.732914807208715 -2.00142444448306 C49H61NO16 COc1cccc(c1)C(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C BTGWYGCJZZKYBN-UWWUAVJGSA-N 3'-Dephenyl-3'-(2-methyl-1-propenyl)-10-(3-methoxybenzoyl)-docetaxel 485992 Y 1.01 1.01 1.01 4 5.49215625 4 5.49215625 7.49358069448306 7.49358069448306 Yes 0.732914807208715 -2.00142444448306 C49H61NO16 COc1ccc(cc1)C(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C BEXKMNXCFHDPCO-UWWUAVJGSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-(4-methoxybenzoyl)-docetaxel 485993 Y 1.01 1.01 1.01 4 5.02788839285714 4 5.02788839285714 6.5080813432257 6.5080813432257 Yes 0.77256077908287 -1.48019295036856 C50H63NO17 COc1ccc(cc1OC)C(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C OZEBXPINXZYOHL-MBHOEGFCSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-(3,4-dimethoxybenzoyl)docetaxel 485994 N, Y 1.01 0.76 1.01 4 5.31784375 4 5.31784375 7.26300972304863 7.26300972304863 Yes 0.732181829954628 -1.94516597304863 C52H61NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)c6cccc7ccccc67)C(=C1C)C2(C)C)OC(=O)C)C KQYSGUKXSYAPPZ-SCWQPESDSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-(1-naphthoyl)docetaxel 485995 N, Y 1.01 0.51 1.01 4 5.31784375 4 5.31784375 7.26300972304863 7.26300972304863 Yes 0.732181829954628 -1.94516597304863 C52H61NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)c6ccc7ccccc7c6)C(=C1C)C2(C)C)OC(=O)C)C VSEVVYLBFPCXJW-SCWQPESDSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-(2-naphthoyl)docetaxel 485997 Y 1.01 1.01 1.01 4 5.02788839285714 4 5.02788839285714 7.73658069448306 7.73658069448306 Yes 0.649885083786758 -2.70869230162592 C50H63NO16 COc1ccccc1CC(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C ULMZGBGNHKPHEG-ROUNSZRCSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-(2-methoxyphenylacetyl)docetaxel 485998 Y 1.01 1.01 1.01 4 5.02788839285714 4 5.02788839285714 7.73658069448306 7.73658069448306 Yes 0.649885083786758 -2.70869230162592 C50H63NO16 COc1cccc(CC(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C)c1 OFXKJVAYQHVWPQ-JFCPLSIYSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-(3-methoxyphenylacetyl)docetaxel 485999 Y 1.01 1.01 1.01 4 5.02788839285714 4 5.02788839285714 7.73658069448306 7.73658069448306 Yes 0.649885083786758 -2.70869230162592 C50H63NO16 COc1ccc(CC(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C)cc1 UURNHQLKRAPSJW-JFCPLSIYSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-(4-methoxyphenylacetyl)docetaxel 486001 Y 1.01 1.01 1.01 4 5.09229464285714 4 5.09229464285714 7.63468297085709 7.63468297085709 Yes 0.666994905000681 -2.54238832799995 C51H65NO16 COc1ccccc1CCC(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C CQHJOIKHXVGDST-FXPGEXBISA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-[3-(2-methoxyphenyl)propanoyl]docetaxel 486002 Y 1.01 1.01 1.01 4 5.09229464285714 4 5.09229464285714 7.63468297085709 7.63468297085709 Yes 0.666994905000681 -2.54238832799995 C51H65NO16 COc1cccc(CCC(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C)c1 DCKWNHLUKNUSKI-BBBDBAFTSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-[3-(3-methoxyphenyl)propanoyl]docetaxel 486003 Y 1.01 1.01 1.01 4 5.09229464285714 4 5.09229464285714 7.63468297085709 7.63468297085709 Yes 0.666994905000681 -2.54238832799995 C51H65NO16 COc1ccc(CCC(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C)cc1 RGKZTMMXHACYOD-BBBDBAFTSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-10-[3-(4-methoxyphenyl)propanoyl]docetaxel 486004 Y 1.01 1.01 1.01 8 7.29935714285715 8 7.29935714285715 7.90081149035525 7.90081149035525 Yes 0.923874357940028 -0.6014543474981 C44H57NO14 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCC6)C=C(C)C)C(=C1C5(C)C)C OSTUWPWATLCWLR-YDTGGVBKSA-N 3-dephenyl-3-(2-methylprop-1-enyl)-3N-debenzoyl-3N-cyclobutanecarbonyl-10-propanoyldocetaxel 486005 Y 1.01 1.01 1.01 8 7.27843750000001 8 7.27843750000002 7.9046184355876 7.9046184355876 Yes 0.920782901706118 -0.626180935587579 C45H59NO14 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCCC6)C=C(C)C)C(=C1C5(C)C)C NHKJPFYCUJUOEN-PHGMAVRCSA-N 10-Propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)-3N-(cyclopentanecarbonyl)docetaxel 486006 Y 1.01 1.01 1.01 8 7.27843750000001 8 7.27843750000002 7.69083048442775 7.69083048442775 Yes 0.946378614733125 -0.412392984427729 C45H61NO14 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C6CCCC6)C(=C1C5(C)C)C ZEARMTFNYOSNNK-PHGMAVRCSA-N 3-dephenyl-3-(2-methylpropyl)-3N-debenzoyl-3N-(cyclopentanecarbonyl)docetaxel 486007 Y 1.01 1.01 1.01 8 6.8820625 8 6.88206250000001 7.35643467301428 7.35643467301428 Yes 0.93551602180953 -0.47437217301427 C46H61NO14 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCCCC6)C=C(C)C)C(=C1C5(C)C)C BRRFGCOLAXXDIA-BTRSXFHSSA-N 10-Propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)-3N-(cyclohexanecarbonyl)docetaxel 486008 Y 1.01 1.01 1.01 8 6.79515625 8 6.79515625000001 7.30526276093192 7.30526276093192 Yes 0.93017273606366 -0.510106510931909 C46H63NO14 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C6CCCCC6)C(=C1C5(C)C)C DCWFWXCFHWKCEV-BTRSXFHSSA-N 10-Propanoyl-3-dephenyl-3-(2-methylpropyl)-3N-debenzoyl-3N-cyclohexanecarbonyldocetaxel 486009 Y 1.01 1.01 1.01 8 7.4004375 8 7.40043750000001 7.77634065780981 7.77634065780981 Yes 0.951660662212338 -0.3759031578098 C45H57NO14 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6=CCCC6)C=C(C)C)C(=C1C5(C)C)C ITCPSLTZSWSFOH-PHGMAVRCSA-N 10-Propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)-3N-debenzoyl-3N-(cyclopent-1-ene-1-carbonyl)docetaxel 486010 Y 1.01 1.01 1.01 8 7.27300000000001 8 7.27300000000001 7.35643467301428 7.35643467301428 Yes 0.988658273100646 -0.0834346730142697 C46H59NO14 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6=CCCCC6)C=C(C)C)C(=C1C5(C)C)C LQJNPZIHLFIIDQ-BTRSXFHSSA-N 10-Propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)-3N-debenzoyl-3N-(cyclohex-1-ene-1-carbonyl)docetaxel 486011 Y 1.01 1.01 1.01 8 5.97000000000001 8 5.97000000000001 7.81481205215623 7.81481205215623 Yes 0.763933919351623 -1.84481205215622 C45H59NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC6CCCC6)C=C(C)C)C(=C1C5(C)C)C QLDBDWTYYPKINL-PHGMAVRCSA-N 10-Propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)-3N-debenzoyl-3N-(cyclopentyloxycarbonyl)docetaxel 486012 Y 1.01 1.01 1.01 8 5.97000000000001 8 5.97000000000001 7.73654196132153 7.73654196132153 Yes 0.771662589028372 -1.76654196132152 C45H61NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC6CCCC6)C(=C1C5(C)C)C YYLKXWHCCAIGBZ-PHGMAVRCSA-N 10-Propanoyl-3-dephenyl-3-(2-methylpropyl)-3N-debenzoyl-3N-cyclopentyloxycarbonyldocetaxel 486013 Y 1.01 1.01 1.01 8 5.49215625 8 5.49215625 7.73654196132153 7.73654196132153 Yes 0.7098980755818 -2.24438571132153 C46H61NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC6CCCCC6)C=C(C)C)C(=C1C5(C)C)C COZWWLDTIMHODH-BTRSXFHSSA-N 10-Propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)-3N-debenzoyl-3N-(cyclohexyloxycarbonyl)docetaxel 486014 Y 1.01 1.01 1.01 8 5.02788839285714 8 5.02788839285714 7.87902112798819 7.87902112798819 Yes 0.638136173413327 -2.85113273513105 C46H63NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC6CCCCC6)C(=C1C5(C)C)C ZDZJJJUBBIXLFU-BTRSXFHSSA-N 10-Propanoyl-3-dephenyl-3-(2-methylpropyl)-3N-debenzoyl-3N-cyclohexyloxycarbonyldocetaxel 486015 Y 1.01 1.01 1.01 8 5.90900000000001 8 5.90900000000001 8.39039164806287 8.39039164806287 Yes 0.704257947406335 -2.48139164806286 C44H59NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(C)c3)[C@H]4[C@@](C)([C@@H](O)C[C@H]5OC[C@@]45OC(=O)C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)C DWBIAXINKQXIMN-CEMBKFKISA-N 2-debenzoyl-2-(3-methylbenzoyl)-10-acetyl-3-dephenyl-3-(2-methylprop-1-enyl)docetaxel 486016 Y 1.01 1.01 1.01 4 5.97543750000001 4 5.97543750000001 8.08726756778754 8.08726756778754 Yes 0.738869766569963 -2.11183006778753 C44H58FNO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C BHVMPBBZMQJGTK-YIFABKNJSA-N 2-Debenzoyl-2-(3-fluorobenzoyl)-10-deacetyl-10-propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)docetaxel 486017 Y 1.01 1.01 1.01 4 5.49215625 4 5.49215625 6.97544453840803 6.97544453840803 Yes 0.787355733352795 -1.48328828840803 C44H58ClNO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C MCVXUNGFPRKSBG-YIFABKNJSA-N 2-Debenzoyl-2-(3-chlorobenzoyl)-10-deacetyl-10-propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)docetaxel 486019 Y 1.01 1.01 1.01 4 5.5790625 4 5.5790625 7.51410640108642 7.51410640108642 Yes 0.742478506718158 -1.93504390108642 C46H61NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(C=C)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C UQLOMPPYYQBBSP-KUZPQKENSA-N 3-Dephenyl-3-(2-methylprop-1-enyl)-2-debenzoyl-2-(3-allylallylbenzoyl)- 486020 N, Y 1.01 0.968333333333333 0.5725 48 5.60034375 48 5.60034375 8.72525552015238 8.77611111111111 Yes 8.77611111111111 0.63813500981199 -3.17576736111111 C45H61NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C LWYWOSNAYMUZAZ-DDQWWYRKSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhex-4-enoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate, 2-Debenzoyl-2-(3-methoxybenzoyl)-10-deacetyl-10-propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)docetaxel 486021 Y 1.01 1.01 1.01 4 5.60034375 4 5.60034375 8.54158427941812 8.54158427941812 Yes 0.655656324025818 -2.94124052941812 C46H61NO16 COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C5CC5)C6=C(C)[C@H](C[C@]2(O)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)OC(=O)C FBMWNFAJQCUUTC-QCPQBSTPSA-N 3-Dephenyl-3-(2-methylprop-1-enyl)-2-debenzoyl-2-(3-methoxybenzoyl)-10-(cyclopropanecarbonyl)docetaxel 486022 N, Y 1.01 0.81 0.81 10 5.99128125000001 10 5.99128125000001 7.96010099647471 7.96010099647471 Yes 0.752663974069345 -1.9688197464747 C44H59NO17 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C1C5(C)C)C AZUGAAOYWQAWRJ-GNAFXECPSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-2-debenzoyl-2-(3-methoxybenzoyl)-10-(methoxycarbonyl)docetaxel 486024 Y 1.01 1.01 1.01 8 5.02788839285714 8 5.02788839285714 6.60698555037137 6.60698555037137 Yes 0.760995820942053 -1.57909715751423 C50H63NO17 COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)c5ccccc5OC)C6=C(C)[C@H](C[C@]2(O)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)OC(=O)C WPQXUVQSQOYYQK-NIHFSVMESA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-2-debenzoyl-2-(3-methoxybenzoyl)-10-(2-methoxybenzoyl)docetaxel 486025 Y 1.01 1.01 1.01 8 5.98710714285714 8 5.98710714285714 7.6496094025591 7.6496094025591 Yes 0.782668346550376 -1.66250225970196 C51H65NO17 COc1ccc(CC(=O)O[C@H]2C(=O)[C@]3(C)[C@@H](O)C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5cccc(OC)c5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)C(=C2C6(C)C)C)cc1 SGJZBSDBWXZIFB-BBBDBAFTSA-N 3-Dephenyl-3-(2-methyl-1-propenyl)-2-debenzoyl-2-(3-methoxybenzoyl)-10-(4-methoxyphenylacetyl)docetaxel 486026 Y 1.01 1.01 1.01 8 5.8385 8 5.8385 8.74803126511915 8.74803126511915 Yes 0.667407308348306 -2.90953126511915 C44H59NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC=C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C JVLIMUPWKISPQY-YIFABKNJSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(prop-2-enyl)docetaxel 486027 Y 1.01 1.01 1.01 4 5.90900000000001 4 5.90900000000001 8.38813983497368 8.38813983497368 Yes 0.704447006875458 -2.47913983497367 C44H59NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)\C=C\C)C(=C1C5(C)C)C QRXHOEHLRAJRNO-RASMGAKISA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-[(E)-prop-1-enyl]docetaxel 486028 Y 1.01 1.01 1.01 8 5.99128125000001 8 5.99128125000001 8.68522749918132 8.68522749918132 Yes 0.689824331091472 -2.69394624918131 C45H61NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CCC=C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C BPLMRNCFWNVTOU-DDQWWYRKSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(but-3-enyl)docetaxel 486029 Y 1.01 1.01 1.01 8 5.5180625 8 5.5180625 8.69619277695909 8.69619277695909 Yes 0.634537738701047 -3.17813027695909 C46H63NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]6CC6(C)C)C(=C1C5(C)C)C QGNJVXGSLMFUNM-FUFSDWLKSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-[(S)-2,2-dimethylcyclopropyl]docetaxel 486030 Y 1.01 1.01 1.01 4 5.97543750000001 4 5.97543750000001 8.01994911334127 8.01994911334127 Yes 0.745071747407949 -2.04451161334126 C44H60FNO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C UUHRVVLLQJZBFV-YIFABKNJSA-N 2-Debenzoyl-2-(3-fluorobenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropyl)docetaxel 486031 Y 1.01 1.01 1.01 4 5.49215625 4 5.49215625 6.90812608396177 6.90812608396177 Yes 0.795028374301223 -1.41596983396177 C44H60ClNO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C UDNUOLZOBYFVIY-YIFABKNJSA-N 2-Debenzoyl-2-(3-chlorobenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropyl)docetaxel 486033 Y 1.01 1.01 0.843333333333333 18 5.13607589285714 18 5.13607589285714 8.85057365940193 8.85057365940193 Yes 9.536 0.580309942666949 -3.71449776654479 C45H63NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C CUNTZARPVFODHJ-DDQWWYRKSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate, 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropyl)docetaxel 486034 Y 1.01 1.01 1.01 8 5.99635714285714 8 5.99635714285714 8.37807498139621 8.37807498139621 Yes 0.715720157216574 -2.38171783853907 C44H57NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CC6)C=C(C)C)C(=C1C5(C)C)C UNFBFLFVLUKSAE-YDTGGVBKSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylprop-1-enyl)-3N-de-tert-butoxycarbonyl-3N-(cyclopropanecarbonyl)docetaxel 486035 Y 1.01 1.01 1.01 8 5.90900000000001 8 5.90900000000001 8.21071734250732 8.21071734250732 Yes 0.719669153559678 -2.30171734250731 C45H59NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCC6)C=C(C)C)C(=C1C5(C)C)C LFFZFUUVWUXTOS-PHGMAVRCSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropen-1-yl)-3N-de-tert-butoxycarbonyl-3N-(cyclobutanecarbonyl)docetaxel 486036 Y 1.01 1.01 1.01 8 5.5845 8 5.5845 8.20347607656949 8.20347607656949 Yes 0.680748008268138 -2.61897607656949 C46H61NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCCC6)C=C(C)C)C(=C1C5(C)C)C VJKZVAMGFUYJOA-BTRSXFHSSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropen-1-yl)-3N-de-tert-butoxycarbonyl-3N-(cyclopentanecarbonyl)docetaxel 486037 Y 1.01 1.01 1.01 8 5.5790625 8 5.5790625 7.20883173503157 7.20883173503157 Yes 0.773920477695207 -1.62976923503157 C47H63NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C6CCCCC6)C=C(C)C)C(=C1C5(C)C)C SBKAPLPCASTLJI-MPWYEIDBSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropen-1-yl)-3N-de-tert-butoxycarbonyl-3N-(cyclohexanecarbonyl)docetaxel 486038 Y 1.01 1.01 1.01 8 5.49215625 8 5.49215625 7.60942343542118 7.60942343542118 Yes 0.721757212830936 -2.11726718542118 C47H63NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC6CCCCC6)C=C(C)C)C(=C1C5(C)C)C FBDBTSXJQQJELN-MPWYEIDBSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropen-1-yl)-3N-de-tert-butoxycarbonyl-3N-(cyclohexyloxycarbonyl)docetaxel 486039 Y 1.01 1.01 1.01 8 5.99635714285714 8 5.99635714285714 8.32758614056151 8.32758614056151 Yes 0.72005945560268 -2.33122899770437 C44H59NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C6CC6)C(=C1C5(C)C)C MYLHIQMKHCIPDJ-YDTGGVBKSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropyl)-3N-de-tert-butoxycarbonyl-3N-(cyclopropanecarbonyl)docetaxel 486040 Y 1.01 1.01 1.01 8 5.49215625 8 5.49215625 7.13056164419687 7.13056164419687 Yes 0.770227721748922 -1.63840539419687 C47H65NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)C6CCCCC6)C(=C1C5(C)C)C BUROJVZVKGYJDH-MPWYEIDBSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropan-1-yl)-3N-de-tert-butoxycarbonyl-3N-(cyclohexanecarbonyl)docetaxel 486041 Y 1.01 1.01 1.01 8 5.13607589285714 8 5.13607589285714 7.75190260208784 7.75190260208784 Yes 0.662556814306958 -2.6158267092307 C46H63NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC6CCCC6)C(=C1C5(C)C)C XMESLMXJBJBUHC-BTRSXFHSSA-N 2-Debenzoyl-2-(3-methoxybenzoyl)-10-propanoyl-3-dephenyl-3-(2-methylpropyl)-3N-de-tert-butoxycarbonyl-3N-(cyclopentyloxycarbonyl)docetaxel 486212 N, Y 0.843333333333333 0.676666666666667 0.51 12 4.36739920977011 12 6.34879166666667 7.50679809080284 7.50679809080284 Yes 7.17298428095942 0.845738967515999 -1.15800642413617 C23H25NO3 COc1ccc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2c1 RFPUTOSCASFEEO-UHFFFAOYSA-N (+/-)-deoxypergularinine, (+/-)-deoxytylophorinine (+/-)-DEOXYTYLOPHORININE 486669 N, Y 0.176666666666667 0.343333333333333 0.176666666666667 6 5.15876339285714 6 5.15876339285714 5.58767488386717 5.58767488386717 Yes 0.923239719574883 -0.428911491010027 C22H15F2N5O2 COc1ccc2c(OCc3nnc4ccc(nn34)c5ccc(F)c(F)c5)ccnc2c1 OFEDZXBACHVRIF-UHFFFAOYSA-N 4-((6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)-7-methoxyquinoline 486670 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 5.15876339285714 6 5.15876339285714 5.58767488386717 5.58767488386717 Yes 0.923239719574883 -0.428911491010027 C22H15F2N5O2 COc1ccc2c(OCc3nnc4ccc(nn34)c5cc(F)cc(F)c5)ccnc2c1 VGGVRYBMGLIVTI-UHFFFAOYSA-N 4-((6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)-7-methoxyquinoline 486915 Y N, Y 0.295714285714286 0.121111111111111 0.0258730158730159 63 6.2574068287037 63 potent 6.9175 6.25740682870371 2.74919460352793 2.74919460352793 No 2.2760872659483 3.50821222517578 C10H10IN3O3 NC(=O)NC(=O)c1cccc(NC(=O)CI)c1 MEDDJABHDBMTKW-UHFFFAOYSA-N 1-(3-(2-iodoacetamido)benzoyl)urea, SID529821 487025 N, Y 0.892352941176471 0.62764705882353 0.51 34 5.82774789915967 34 5.71563392857143 5.37665479034707 5.37665479034707 Yes 1.06304647619054 0.338979138224361 C24H27NO4 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC SSEUDFYBEOIWGF-UHFFFAOYSA-N (+/-)-Tylophorine, (+/-)-tylophorine, dl-tylophorine (+/-)-TYLOPHORINE 487026 Y 0.676666666666667 1.01 0.343333333333333 3 5.6956875 3 5.6956875 2.69897120296543 2.69897120296543 Yes 2.11031799588747 2.99671629703457 C26H40O9 C[C@H](CO)c1cc2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)c2c(O)c1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O IACPYMAYLYRWCN-VXAYKVKJSA-N (2S,3R,4S,5S,6R)-2-((4bS,7S,8aR)-4,7-dihydroxy-2-((S)-1-hydroxypropan-2-yl)-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yloxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol 487029 N, Y 1.01 0.343333333333333 0.343333333333333 3 5.922890625 3 5.922890625 5.44298320795525 5.44298320795525 Yes 1.0881699242326 0.47990741704475 C26H34O11 CC(O)Cc1cc2C(=O)C[C@H]3C(=C(C)CC[C@]3(C)c2c(O)c1O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(=O)O PURXKVQXMAJBLE-BOZADOMPSA-N (4aS,10aR)-5-hydroxy-7-(2-hydroxypropyl)-2,4a-dimethyl-9-oxo-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yloxy)-3,4,4a,9,10,10a-hexahydrophenanthrene-1-carboxylic acid 487131 N, Y 0.581428571428571 0.295714285714286 0.438571428571429 7 4.85337282859572 7 5.60216071428572 5.78618044009616 5.78618044009616 Yes 7.28333333333333 0.968196683854646 -0.18401972581044 C20H16N2O3S CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=S CGKUCYMDAGOWPB-FQEVSTJZSA-N 20(S)-thiocamptothecin 487503 N, Y 1.01 0.676666666666667 1.01 3 5.198775 3 5.198775 4.36151985154075 4.36151985154075 Yes 4 1.191964080632 0.83725514845925 C28H38O10 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@H](OC(=O)C)C2=C)[C@@H](OC(=O)C)[C@@]4(O)C[C@@]5(C)[C@@H](O)C[C@H](OC(=O)C)[C@@](C)([C@H]13)[C@H]45 LEZWYXVEIYCMRT-GBAFPBKCSA-N 3beta,6alpha-dihydroxy-1alpha,7beta,11beta,15beta-tetraacetoxy-6,18-cyclo-ent-kaur-16-ene NERVONIN A 487504 Y 0.343333333333333 1.01 1.01 3 5.80314732142857 3 5.80314732142857 5.65444680262834 5.65444680262834 Yes 5.89666666666667 1.02629797820913 0.148700518800231 C26H36O9 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]4C(C)(C)[C@@H](O)C[C@H](O)[C@@]4(C)[C@H]13)C(=O)C2=C NOZXMJPFKFLMJK-LYVLPCRDSA-N 1alpha,3bea-dihydroxy-6alpha,7beta,11beta-triacetoxy-ent-kaur-16-en-15-one NERVONIN B 487592 N, Y 0.76 0.635 0.76 8 6.44453125 8 6.44453125 4.0521617370055 4.0521617370055 Yes 4.57142857142857 1.59039339203732 2.3923695129945 C26H38O9 CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@]23C[C@@H](C[C@H](O)[C@H]2[C@]4(C)[C@H](C[C@H](O)C(C)(C)[C@@H]14)OC(=O)C)C(=C)[C@H]3O DRJJWTMAGJAYQX-LBFLOJCHSA-N 3beta,11beta,15beta-trihydroxy-1alpha,6alpha,7beta-triacetoxy-ent-kaur-16-ene, nervonin G NERVONIN G 487694 Y 1.01 1.01 1.01 3 5.1183125 3 5.1183125 5.05202333363831 5.05202333363831 Yes 5.60666666666667 1.01312131041049 0.06628916636169 C28H38O10 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13)C(=O)C2=C OSKSJKKACYXKDD-OHXXAWQDSA-N calcicolin A CALCICOLIN A 487695 N, Y 1.01 0.676666666666667 1.01 3 5.198775 3 5.198775 4.31344116557235 4.31344116557235 Yes 4 1.20525000815913 0.885333834427651 C28H38O10 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@H](OC(=O)C)C2=C)[C@@H](OC(=O)C)C(=O)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13 RPYGKZDOSOSDRG-GUROJWJCSA-N nervosanin NERVOSANIN 487696 N, Y 0.76 0.135 0.76 8 6.51497935267857 8 7.00067857142857 4.68485199937023 4.68485199937023 Yes 4.57142857142857 1.49432224803892 2.31582657205834 C26H36O9 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@@H](O)C(=O)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13)[C@H](OC(=O)C)C2=C RQAVBFNKRIQRDR-ALUVBQLPSA-N adenanthin K ADENANTHIN K 487839 Y 0.343333333333333 1.01 1.01 3 6.44453125 3 6.44453125 3.77112579672628 3.77112579672628 Yes 4 1.70891441902959 2.67340545327372 C26H38O9 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@@H](OC(=O)C)[C@@H](O)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13)[C@H](O)C2=C WNWJAUVVIRZDLV-LOJDAGIGSA-N forrestin C FORRESTIN C 487840 N, Y 0.795714285714286 0.0814285714285714 0.724285714285714 14 6.48524266581633 14 7.00067857142857 4.77370042252251 4.77370042252251 Yes 4.75 1.46650982504036 2.22697814890606 C26H36O9 CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@H](O)C2=C)[C@@H](OC(=O)C)C(=O)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13 MSZRIKPXGUMGBV-PMFMSTFJSA-N Adenanthin B, adenanthin J ADENANTHIN J 487929 Y 0.51 1.01 1.01 2 5.30603125 2 5.30603125 3.30654254319291 3.30654254319291 Yes 1.60470678380455 1.99948870680709 C26H34O11 CC(=O)O[C@@H]1C\C(=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@@H](OC(=O)C)[C@H]4[C@](C)(O)[C@H](OC(=O)C)C=C[C@]4(C)[C@@H]1O)\C VTOQVTKIZWJWGX-IUTLRFKRSA-N Brianodin A BRIANODIN A 488706 N, Y 1.01 0.51 0.51 2 6.55604464285714 2 6.55604464285714 4.59854620885395 5.58891854139567 Yes 1.17304351357033 0.96712610146147 C39H47N5O13 COC[C@H]1OC(=O)\C(=C/NCCCCCC(=O)O)\C2=C(O)C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(=O)CCCCN(C)c5ccc(c6nonc56)[N+](=O)[O-])[C@@]12C PCTJEIWUXCMSGS-AVXNZEEXSA-N 6-((11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-5-(5-(methyl(7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)pentanoyloxy)-2,7,10-trioxo-4,4a,6,6a,7,8,9,9a-octahydroindeno[4,5-h]isochromen-1(2H,5H,10H)-ylidene)methylamino)hexanoic acid 488749 Y 0.676666666666667 1.01 0.343333333333333 6 6.74743005952382 6 5.82732589285715 5.07254933639047 5.07254933639047 Yes 4.7 1.14879629677565 0.75477655646668 C25H37NO9S CCCS(=O)(=O)O[C@H]1CCC(C)(C)[C@H]2[C@H](O)[C@@]3(O)OC[C@@]12[C@@H]4CC[C@H]5[C@@H](OC(=O)CN)[C@]34C(=O)C5=C LIWBFRGNWRPFOQ-NSGAQQJPSA-N (1S,2S,5R,8R,9S,10S,11R,15S,18R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-15-[(propane-1-sulfonyl)oxy]-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecan-18-yl 2-aminoacetate 488775 N, Y 1.01 0.51 0.51 2 6.20365178571429 2 6.20365178571429 5.838773695327 6.01911401076638 Yes 1.03065862760164 0.18453777494791 C39H42N6O11 COC[C@H]1OC(=O)\C(=C/N(C)c2ccncc2)\C3=C(O)C(=O)C4=C([C@@H](C[C@@]5(C)[C@H]4CCC5=O)OC(=O)CCCCN(C)c6ccc(c7nonc67)[N+](=O)[O-])[C@@]13C SHPAUVAVPOMLGP-KKDDOVGTSA-N 11-hydroxy-4-(methoxymethyl)-4a,6a-dimethyl-1-((methyl(pyridin-4-yl)amino)methylene)-2,7,10-trioxo-1,2,4,4a,5,6,6a,7,8,9,9a,10-dodecahydroindeno[4,5-h]isochromen-5-yl 5-(methyl(7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)pentanoate 489158 N, Y 0.787777777777778 0.787777777777778 0.898888888888889 9 5.58415625 9 5.59315625 5.00967477550845 4.99272837353835 Yes 1.12026047314009 0.60042787646165 C26H23N5O O=C1N2Cc3c(CNCCCn4ccnc4)c5ccccc5nc3C2=Cc6ccccc16 XHYHWSOJWFQKDA-UHFFFAOYSA-N 14-[(1-Imidazolyl)propylaminomethyl]-12H-5,11a-diazadibenzo[b,h]fluoren-11-one 490800 N, Y 0.51 0.843333333333333 0.176666666666667 6 5.24328630952381 6 4.9775 6.0418375197973 6.0418375197973 Yes 0.823838771514496 -1.0643375197973 C21H14N2O5 COc1cc(cc2OCOc12)C3=C(C#N)C(=O)Oc4c3ccc5c4ccn5C SODWOIKKSUXZOY-UHFFFAOYSA-N 4-(7-methoxybenzo[d][1,3]dioxol-5-yl)-7-methyl-2-oxo-2,7-dihydropyrano[2,3-e]indole-3-carbonitrile 491984 Y 0.464545454545455 1.01 0.373636363636364 11 4.06039621212121 11 5.22150277777778 6.12534399885936 6.12534399885936 Yes 0.852442373644665 -0.903841221081583 C21H21NO7 COc1ccc2c(NC(=O)C)c(oc2c1)C(=O)c3cc(OC)c(OC)c(OC)c3 SVNSDEJJLKIFRR-UHFFFAOYSA-N (3-acetylamino-6-methoxybenzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanone 492384 N, Y 1.01 0.295714285714286 0.724285714285714 7 5.10734970238095 7 6.57793303571429 5.75320709666564 5.75320709666564 Yes 5.515 1.14335064342228 0.82472593904865 C30H27ClN4O7 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](c4cc5OCOc5cc24)n6cc(CNc7cccc(Cl)c7)nn6 YHRBSJUMRRQWAQ-GVQBMFDGSA-N 9-{4-[(3-Chloro-phenylamino)-methyl]-[1,2,3]triazol-1-yl}-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5,8,8a,9-tetrahydro-5aH-furo[30,40:6,7]naphtho[2,3-d][1,3]-dioxol-6-one 492552 N, Y 1.01 0.51 0.343333333333333 6 5.2740625 6 5.2740625 7.22691209187803 7.22691209187803 Yes 7.12 0.729780912366052 -1.95284959187803 C51H64N2O13 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CCCCCC(=O)OC4C5CC6CC4CC(C6)(C5)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7 OUOXTVMIHAMTLD-LJULOHIYSA-N (trans/cis)-6-((S)-1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-ylcarbamoyl)-hexanoic acid 5-((2R,3S)-3-tert-butoxycarbonylamino-2-hydroxy-3-phenyl-propionyloxy)-adamantan-2-yl ester, 6-((S)-1,2,3,10-Tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-ylcarbamoyl)-hexanoic acid 5-((2R,3S)-3-tert-butoxycarbonylamino-2-hydroxy-3-phenyl-propionyloxy)-adamantan-2-yl ester 492553 Y Y 0.356153846153846 1.01 0.0997435897435897 78 6.16515858421093 78 potent 7.764875 6.16515858421093 3.2693180010844 3.2693180010844 Yes 1.88576289677725 2.89584058312653 C15H20O3 CC1=C2[C@@H](O)C(C)(C)C=C2C(=O)[C@](C)(O)C13CC3 QVMDIQLUNODCTG-OCCSQVGLSA-N Illudin M, SID471980 ILLUDIN M 492690 Y 0.385 1.01 0.26 8 6.86258035714286 8 6.86258035714286 5.01697595976959 5.01697595976959 Yes 4.21748394421391 1.36787188381465 1.84560439737327 C24H36O8 CC(=O)O[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O2)[C@H](C[C@H]3CC[C@@]1(C)OC(=O)C3=C)OC(=O)C XEMHTBDOSSDMLI-UEMXEBGWSA-N Querciformolide C QUERCIFORMOLIDE C 492691 N, Y 0.295714285714286 0.295714285714286 0.295714285714286 7 4.03749553571429 7 5.09975 4.40347274356468 4.40347274356468 Yes 4.21748394421391 1.15812003320626 0.69627725643532 C20H32O6 C[C@@]1(O)CC[C@@H](O)[C@@]2(C)CC[C@H](C[C@H](O)[C@@]3(C)CC[C@@H]1O3)C(=C)C(=O)O2 JROSFLRPNMYWEE-BONJLBFOSA-N Querciformolide D QUERCIFORMOLIDE D 492745 N, Y 0.26 0.76 0.26 8 5.30090959821429 8 6.41627678571429 3.50679747287284 3.50679747287284 Yes 4.21748394421391 1.82966847539614 2.90947931284145 C20H30O6 C[C@@]1(O)CCC(=O)[C@@]2(C)CC[C@H](C[C@H](O)[C@@]3(C)CC[C@@H]1O3)C(=C)C(=O)O2 MMFMKUFASHHEIN-AZRLMQBVSA-N (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.1^{4,7}]octadecane-11,14-dione 493347 N, Y 1.01 0.26 1.01 4 5.820328125 4 5.72465625 4.23775611738332 4.23775611738332 Yes 1.350869679951 1.48690013261668 C24H26N2O4S COc1cc(cc(OC)c1OC)C(=O)c2c(N)sc3CN(Cc4ccccc4)CCc23 QLKSUDPRDLFPJK-UHFFFAOYSA-N (2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)(3,4,5-trimethoxyphenyl)methanone 493414 N, Y 1.01 0.76 1.01 4 6.36033816964286 4 5.38067410714286 5.08664758327881 5.08664758327881 Yes 1.05780359638647 0.29402652386405 C22H28N2O6S COc1cc(cc(OC)c1OC)C(=O)c2c(N)sc3CN(CCc23)C(=O)OC(C)(C)C SPHOSILMCGRHBR-UHFFFAOYSA-N tert-butyl 2-amino-3-(3,4,5-trimethoxybenzoyl)-4,5-dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate 494086 Y 0.51 1.01 0.343333333333333 6 4.96507291666667 6 4.96507291666667 7.23484509102497 7.23484509102497 Yes 7.32585720960484 0.686272180564858 -2.2697721743583 C20H19NO2 COc1ccc(cc1)C(=O)c2ccc(N(C)C)c3ccccc23 QGBHQXBKJVMAPU-UHFFFAOYSA-N (4-(dimethylamino)naphthalen-1-yl)(4-methoxyphenyl)methanone 494496 Y 1.01 1.01 0.343333333333333 3 6.54410833333333 3 6.250575 4.24257997465106 4.24257997465106 Yes 1.47329573923096 2.00799502534894 C32H47N5O6S CC[C@H](C)[C@H](NC(=O)[C@@H](C)N(C)C)C(=O)N[C@H](CC(=O)c1nc(cs1)C(=O)N[C@H](CCC(=O)O)Cc2ccccc2)C(C)C DHXMSRSABSXRAB-YQCAGDPDSA-N (R)-4-(2-((S)-3-((2S,3S)-2-((R)-2-(dimethylamino)propanamido)-3-methylpentanamido)-4-methylpentanoyl)thiazole-4-carboxamido)-5-phenylpentanoic acid 495452 N, Y 0.843333333333333 0.676666666666667 0.843333333333333 6 5.74502777777778 6 5.90461458333333 5.99524447170451 5.99524447170451 Yes 5.96098915538932 0.984883037080653 -0.09062988837118 C24H31N3O5 COc1ccc(cc1)c2cn(nn2)[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5 IQFLGGBTHYBPQR-SDIPRESRSA-N 4-(4-methoxyphenyl)-1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]-1H-1,2,3-triazole 496059 Y 0.676666666666667 1.01 1.01 3 7.10060515873017 3 7.10060515873017 5.09310586363951 5.09310586363951 Yes 6.00666666666667 1.39416013506071 2.00749929509066 C22H18N2O6 CC[C@@]1(OC(=O)CO)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O XVSTWZUWGUYCNR-QFIPXVFZSA-N Hydroxy-acetic acid (S)-4-ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester 496133 Y 0.676666666666667 1.01 1.01 3 5.86769642857144 3 5.86769642857144 5.28329364068453 5.28329364068453 Yes 6.21333333333333 1.11061334607387 0.584402787886909 C23H20N2O6 CC[C@@]1(OC(=O)C(C)O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O XEBNVDHLQJHJHP-SLBUAACQSA-N 2-Hydroxy-propionic acid (S)-4-ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester 496144 Y 0.843333333333333 1.01 0.843333333333333 6 5.15082142857143 6 5.15082142857143 5.18560405490116 5.18560405490116 Yes 5.38749802851869 0.993292463913273 -0.0347826263297293 C23H29N3O4 C[C@@H]1CC[C@H]2[C@H](C)[C@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)n5cc(nn5)c6ccccc6 MRWSNVXGNLTHER-XQBSXILRSA-N 9alpha,10beta-phenyltriazolylartemisinin 496145 N, Y 0.843333333333333 0.51 0.843333333333333 6 5.38120337301587 6 5.84196726190476 5.28204806106886 5.28204806106886 Yes 6.58502665202918 1.1060041851877 0.5599192008359 C23H29N3O4 C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)n5cc(nn5)c6ccccc6 MRWSNVXGNLTHER-RGFASOFISA-N 10beta-phenyl-triazolylartemisinin 496146 N, Y 0.843333333333333 0.676666666666667 0.843333333333333 6 5.38120337301587 6 5.84196726190476 5.25018010922594 5.25018010922594 Yes 5.95420052504222 1.11271749547009 0.59178715267882 C23H29N3O4 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4)n5cc(nn5)c6ccccc6 MRWSNVXGNLTHER-DFIIIMEYSA-N 4-phenyl-1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]-1H-1,2,3-triazole 554025 Y 0.676666666666667 1.01 1.01 3 5.10455357142857 3 5.10455357142857 5.36540325238603 5.36540325238603 Yes 5.79 0.951383024036179 -0.26084968095746 C28H24ClN3O6 [Cl-].CC[C@@]1(OC(=O)C[n+]2cccc(CO)c2)C(=O)OCC3=C1C=C4N(Cc5cc6ccccc6nc45)C3=O PYCNOGGBMOAKKF-JCOPYZAKSA-M 1-((S)-4-Ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yloxycarbonylmethyl)-3-hydroxymethyl-pyridinium 554109 N, Y 0.676666666666667 0.676666666666667 1.01 3 5.15455625 3 5.15455625 5.82110065547303 5.82110065547303 Yes 5.77333333333333 0.885495124560964 -0.66654440547303 C29H24ClN3O6 [Cl-].CC[C@@]1(OC(=O)C[n+]2cccc(c2)C(=O)C)C(=O)OCC3=C1C=C4N(Cc5cc6ccccc6nc45)C3=O VVKWJZMGXFKIDF-JMAPEOGHSA-M 3-Acetyl-1-((S)-4-ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yloxycarbonylmethyl)-pyridinium 496268 N, Y 1.01 0.21 1.01 5 5.3236875 5 5.3236875 6.00139971096023 6.00139971096023 Yes 5.372 0.887074308727922 -0.67771221096023 C26H20N4O5 COC(=O)CNC(=O)Cn1c2ccccc2c3c4C(=O)N(C)C(=O)c4c5c6ccccc6[nH]c5c13 AMPHLJSYPVJMAX-UHFFFAOYSA-N Methyl 2-(2-(6-methyl-5,7-dioxo-6,7-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-12(13H)-yl) acetamido) acetate 496785 N, Y 1.01 0.51 0.51 2 5.99286607142858 2 5.99286607142858 3.30724935805538 3.30724935805538 Yes 1.81203937853428 2.6856167133732 C18H24N8O8S CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](NC(=S)NNC(=O)Cn2cnc3c(N)ncnc23)[C@@H]1OC(=O)C UOVYEHSPDIXXQE-WSPQPJHGSA-N (2R,3R,4S,5R,6R)-2-(2-(2-(6-amino-9H-purin-9-yl)acetyl)hydrazinecarbothioamido)-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diyl diacetate 496786 Y 1.01 1.01 0.51 2 5.99286607142858 2 5.99286607142858 3.21083008885618 3.21083008885618 Yes 1.86645381586151 2.7820359825724 C18H24N8O8S CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](NC(=S)NNC(=O)Cn2cnc3c(N)ncnc23)[C@@H]1OC(=O)C UOVYEHSPDIXXQE-JLTZAQTHSA-N (2R,3R,4S,5S,6R)-2-(2-(2-(6-amino-9H-purin-9-yl)acetyl)hydrazinecarbothioamido)-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diyl diacetate 497474 N, Y 0.51 0.51 1.01 2 5.0503125 2 5.0503125 4.91678398093601 4.91678398093601 Yes 1.0271576948635 0.13352851906399 C21H20O3 COc1ccccc1\C=C\2/CC\C(=C/c3ccccc3OC)\C2=O IOYDQEKSUHPMDT-HBKJEHTGSA-N (2E,5E)-2,5-Bis(2-methoxybenzylidene)cyclopentanone 497626 N, Y 1.01 0.21 0.21 5 4.25154 5 5.108275 4.9013237853487 3.96946428571429 Yes 5.3175 1.2868927976967 1.13881071428571 C26H33N7O5 Nc1nc(N)c2N(CC=C)C(CN(CC=C)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)CCc2n1 JYTSGRLKDGDPGP-UHFFFAOYSA-N N-[4-[[2-(2,4-Diamino-5,10-diallyl-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino]benzoyl]-L-glutamic acid 497687 Y 0.926666666666667 1.01 0.593333333333333 12 7.65092857142858 12 7.65092857142858 7.02542378017642 7.02542378017642 Yes 1.08903445697 0.625504791252161 C43H52FNO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CF)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C HQZCJRMVMTZZIB-VCVYQWHSSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-({[(1-fluoro-2-methylpropan-2-yl)oxy]carbonyl}amino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, N-De-tert-butoxycarbonyl-N-[2-(1-fluoro-2-methyl)-propyloxycarbonyl]docetaxel 497688 Y 1.01 1.01 0.61 10 7.65092857142858 10 7.65092857142858 7.15791057731273 7.15791057731273 Yes 1.06887736145775 0.493017994115851 C43H51F2NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)F)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C PTZCOJPPFSGVIO-AYORVWLJSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-({[(1,1-difluoro-2-methylpropan-2-yl)oxy]carbonyl}amino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, N-De-tert-butoxycarbonyl-N-[2-(1,1-difluoro-2-methyl)propyloxycarbonyl]docetaxel 497689 Y 1.01 1.01 0.61 10 7.65092857142858 10 7.65092857142858 7.14854983662551 7.14854983662551 Yes 1.07027701369992 0.502378734803071 C43H50F3NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C KDNQXWLCGMTBNC-YXOTWFKMSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-({[(1,1,1-trifluoro-2-methylpropan-2-yl)oxy]carbonyl}amino)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, N-De-tert-butoxycarbonyl-N-[2-(1,1,1-trifluoro-2-methyl)propyloxycarbonyl]docetaxel 497690 Y 1.01 1.01 0.565555555555556 9 7.65092857142858 9 7.65092857142858 7.03335959979483 7.03335959979483 Yes 1.08780568700792 0.617568971633751 C43H51F2NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CF)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C PEVLILNCXMQXNC-VCVYQWHSSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-({[(1-fluoro-2-methylpropan-2-yl)oxy]carbonyl}amino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, N-De-tert-butoxycarbonyl-N-[2-(1-fluoro-2-methyl)-propyloxycarbonyl]-2-debenzoyl-2-(m-fluorobenzoyl)docetaxel 497691 Y 1.01 1.01 0.61 10 7.65092857142858 10 7.65092857142858 7.0400301929714 7.0400301929714 Yes 1.08677496569078 0.610898378457181 C43H50F3NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)F)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C JTZHFBHKINHSON-AYORVWLJSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-({[(1,1-difluoro-2-methylpropan-2-yl)oxy]carbonyl}amino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, N-De-tert-butoxycarbonyl-N-[2-(1,1-difluoro-2-methyl)propyloxycarbonyl]-2-debenzoyl-2-(m-fluorobenzoyl)docetaxel 497692 Y 1.01 1.01 0.76 8 6.0974375 8 6.0974375 7.64748834397354 7.64748834397354 Yes 0.797312428047696 -1.55005084397354 C43H49F4NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C JVJBKIPFTRNSPE-YXOTWFKMSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-({[(1,1,1-trifluoro-2-methylpropan-2-yl)oxy]carbonyl}amino)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, N-De-tert-butoxycarbonyl-N-[2-(1,1,1-trifluoro-2-methyl)propyloxycarbonyl]-2-debenzoyl-2-(m-fluorobenzoyl)-docetaxel 497963 N, Y 0.86 0.91 0.96 20 5.76082129464286 20 5.78525 6.73221920849002 7.1228611582009 Yes 0.812208727856384 -1.3376111582009 C20H22O3 COc1cc(cc(OC)c1OC)[C@H]2C[C@H]2\C=C\c3ccccc3 RBAGFNBNYRHTDZ-AMMZPXFLSA-N cis-(-)-1,2,3-trimethoxy-5-((1S,2S)-2-styrylcyclopropyl)benzene, cis-1,2,3-trimethoxy-5-(2-styrylcyclopropyl)benzene 498947 Y 1.01 1.01 0.76 4 8.23188244047621 4 8.23188244047621 4.06144098613902 4.06144098613902 Yes 4.43010914552468 2.02683788058725 4.17044145433719 C37H36FN3O12 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](N[C@@H](Cc4ccc(O)cc4)C(=O)OCCCN5C=C(F)C(=O)NC5=O)c6cc7OCOc7cc26 QSVOOBYQRKULJV-LWMTVGAJSA-N 4'-O-Demethyl-4beta-N-[(5-FU-N1-)-propyl L-tyrosyl]-4-desoxy-podophyllotoxin 498949 Y 1.01 1.01 0.76 4 7.66965625 4 7.66965625 5.95256399610173 5.95256399610173 Yes 5.6425 1.28846262804109 1.71709225389827 C38H38FN3O11 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](N[C@@H](Cc4ccccc4)C(=O)OCCCCN5C=C(F)C(=O)NC5=O)c6cc7OCOc7cc26 SKFVJKOVFBXBGS-ZRZSVVQOSA-N 4'-O-Demethyl-4beta-N-[(5-FU-N1-)-butyl L-phenylalanyl]-4-desoxy-podophyllotoxin 498951 Y 1.01 1.01 0.61 5 6.67053125 5 6.67053125 6.21659541219768 6.21659541219768 Yes 6.1725 1.07302000656366 0.45393583780232 C39H40FN3O11 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](N[C@@H](Cc4ccccc4)C(=O)OCCCCCN5C=C(F)C(=O)NC5=O)c6cc7OCOc7cc26 FUVNJQGRPYMMFD-CTEYBYRTSA-N 4'-O-Demethyl-4beta-N-[(5-FU-N1-)-pentyl L-phenylalanyl]-4-desoxy-podophyllotoxin 499750 Y 1.01 1.01 0.41 5 7.33575372669886 5 7.33575372669886 6.43282938631247 6.43282938631247 Yes 1.14036192881279 0.902924340386394 C18H25BN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccc2ccccc12)B(O)O YTOBIBVCJFPUEV-IRXDYDNUSA-N ((R)-1-((S)-2-Amino-3-(naphthalen-1-yl)propanamido)-3-methylbutyl)boronic Acid, (R)-1-((S)-2-amino-3-(naphthalen-1-yl)propanamido)-3-methylbutylboronic acid 500038 N, Y 0.898888888888889 0.898888888888889 0.787777777777778 9 7.51292102419261 9 7.51292102419261 6.29064230324347 6.41664985312232 Yes 1.17084790290323 1.09627117107029 C21H27BN2O4 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)B(O)O VYJGIZAZFZWYOU-OALUTQOASA-N (R)-1-((S)-2-benzamido-3-phenylpropanamido)-3-methylbutylboronic acid, [(1R)-1-[[(2S)-3-Phenyl-2-[benzoylamino]-1-oxo-propyl]amino]-3-methylbutyl]-boronic acid 500481 N, Y 0.494848484848485 0.676666666666667 0.525151515151515 33 3.77065879103535 33 5.06730404411765 6.86346914399601 7.61889850549905 Yes 0.665096672499345 -2.5515944613814 C19H20O6 COc1cc(\C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1O NJOQNOIPLGPXPO-FNORWQNLSA-N (2E)-1-(3',4',5'-trimethoxyphenyl)-3-(3-methoxy-4-hydroxyphenyl)-2-propen-1-one, (E)-3-(4''-hydroxy-3''-methoxyphenyl)-1-(3',4',5'-trimethoxyphenyl)-2-propen-1-one, 3-(4-hydroxy-3-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one, 4-Hydroxy-3,3',4',5'-tetramethoxychalcone 502243 N, Y 0.51 0.51 0.51 2 6.51267410714286 2 7.0005625 3.78561123422377 3.78561123422377 Yes 1.84925552753846 3.21495126577623 C28H32O6 CC(=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cc(O)c(c5O[C@@]134)C(C)(C)C=C)C2=O)C IQYGGNGWJAGSBX-XNTJLPCESA-N bractatin BRACTATIN 502253 N, Y 0.152857142857143 0.152857142857143 0.152857142857143 7 4.96999553571429 7 5.83753125 3.9112892342322 4.32075798119487 Yes 1.35104332975986 1.51677326880513 C37H72N4O5S CC(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)NCCCNCCCCNCCCN)OS(=O)(=O)O WUJVPODXELZABP-FWJXURDUSA-N (3R,6R)-6-((3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-(3-(4-(3-aminopropylamino)butylamino)propylamino)-7-hydroxy-10,13-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptan-3-yl hydrogen sulfate, Trodusquemine, trodusquemine TRODUSQUEMINE 502267 N, Y 0.51 0.51 0.51 2 4.05155133928571 2 4.92719642857143 3.86435927701196 3.86435927701196 Yes 1.27503580163522 1.06283715155947 C30H38O7 CO[C@@H]1[C@@H]2C[C@H]3C(C)(C)O[C@@](CC=C(C)C)(C2=O)[C@]34Oc5c(C(=O)[C@@H]14)c(OC)cc(O)c5C(C)(C)C=C CYCOTPYFFAELQE-LPWNCNQKSA-N 1-O-methyl-8-methoxy-8,8a-dihydrobractatin 1590324 Y 0.676666666666667 1.01 0.343333333333333 3 5.083625 3 5.083625 5.8307204071724 5.8307204071724 Yes 0.871869107931604 -0.747095407172401 C33H37N3O4 CC(C)(C=C)[C@@]12Cc3ccccc3[C@]1(O)C[C@@H]4N2C(=O)[C@@H]5C[C@@]6(O)c7ccccc7N[C@]6(N5C4=O)C(C)(C)C=C FOHQYZAWIHZRDR-ZKAXYECFSA-N fellutanine D 649359 N, Y 0.21 0.61 0.21 5 6.60390625 5 6.60390625 4.08862034862115 4.08862034862115 Yes 1.61519184637114 2.51528590137885 C44H53NO22 COC(=O)C[C@@H]1C(=O)CC[C@H](C)C(=O)O[C@H]2[C@@H](OC(=O)C)[C@]3(COC1=O)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]4OC(=O)[C@H](O)[C@H](C)c5ccncc5C(=O)OC[C@]6(C)O[C@@]3([C@H](OC(=O)C)[C@@H]26)[C@@]4(C)O CSJIHBJWGQPLPI-LUBZDXBGSA-N 1beta,2beta,5alpha-8beta-tetraacetoxy-3alpha,15[2'-hydroxy-2',3'-dimethyl-3'(3''-carboxy-4''-pyridyl)-propanoic acid]dicarbolactone-4-hydroxy-7beta,11{1'-{(methoxycarbonyl)methyl]-5'-methyl-8-oxopentane-1',5'-dicarboxylic acid}-dicarbolactone dihydroagarofuran, Triptonine B, triptonine B TRIPTONINE B 502390 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 9 6.51340625 9 6.51340625000001 5.24125464177584 5.24125464177584 Yes 1.24271890895824 1.27215160822417 C41H47NO20 CC1c2ccncc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)c6occc6)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C1(C)O)[C@]5(C)O ZWMDSFIGEYLEIP-PEWXIWONSA-N hypoglaunine A HYPOGLAUNINE A 502393 N, Y 0.26 0.51 0.26 4 6.51340625 4 6.51340625 4.54754358431166 4.54754358431166 Yes 1.43229111040745 1.96586266568834 C41H47NO19 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)c6occc6)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O SVQKBYJINGPBHL-KSTPHJKESA-N hyponine A HYPONINE A 502394 N, Y 0.135 0.385 0.135 8 6.42884375 8 6.42884375000001 3.97359204036842 3.97359204036842 Yes 1.61789224577869 2.45525170963159 C47H50N2O18 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)c6ccccc6)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)c7cccnc7)[C@H](OC1=O)[C@]5(C)O BDKQPFFHSCFTQW-UWRKWEHLSA-N Hyponine D, hyponine D HYPONINE D 502395 N, Y 0.51 0.51 0.51 2 6.42884375 2 6.42884375000001 3.98478004079133 3.98478004079133 Yes 1.61334971671945 2.44406370920868 C45H48N2O19 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)c6occc6)[C@H]3[C@@H](OC(=O)c7cccnc7)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O PMRSIAJYXABCTQ-IWYQQVOHSA-N hyponine E HYPONINE E 502818 N, Y 0.26 0.51 0.26 4 6.51340625 4 6.51340625 3.72331047142711 3.72331047142711 Yes 1.7493588837096 2.79009577857289 C43H49NO18 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@H](OC1=O)[C@@]5(C)O LBQLWUULERJYOL-KRSHTBKPSA-N forrestine FORRESTINE 502398 N, Y 0.232222222222222 0.676666666666667 0.121111111111111 9 6.51340625 9 6.51340625000001 4.98666959871504 4.98666959871504 Yes 1.30616358695157 1.52673665128497 C43H49NO18 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)c6ccccc6)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O DPTIBNOQWFLHCG-PDVUZMAKSA-N Cangorinine E-1, Congorinine E-1, cangoronine E-1 502400 N, Y 0.41 0.41 0.21 5 5.30090625 5 5.30090625 4.84210964663757 4.84210964663757 Yes 1.09475138665665 0.45879660336243 C36H45NO17 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](O)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O NKTOESKXBIEREY-PSPDKWEVSA-N Neoeuonymine, neoeuonymine NEOEUONYMINE 502401 N, Y 0.51 0.51 0.51 2 8.0261484375 2 8.0261484375 3.45929063122653 3.45929063122653 Yes 2.32017176153084 4.56685780627347 C36H43NO17 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3C(=O)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O IMIAGCONYJPMDY-RYQZUCOZSA-N evonine EVONINE 502402 N, Y 0.26 0.51 0.26 4 6.51340625 4 6.51340625 4.140044770415 4.140044770415 Yes 1.57326952030693 2.373361479585 C39H43NO18 CC1C(C)c2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3C(=O)[C@@H](OC(=O)C)[C@]4(COC(=O)c6occc6)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O IDYGBVODWOLEIF-WLFOVNJHSA-N hyponine B HYPONINE B 502406 N, Y 0.71 0.61 0.61 10 6.51340625 10 6.51340625000001 6.1092260466137 6.1092260466137 Yes 1.06615898647429 0.404180203386307 C41H47NO20 CC(=O)OC[C@]12[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@@H](OC(=O)C)[C@@]14O[C@@]3(C)COC(=O)c5cccnc5CCC(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c6occc6)[C@@H]2OC(=O)C)[C@]4(C)O BGZMJSHSQVGXTE-MIFXYLFUSA-N Wilfortrine, wilfortrine WILFORTRINE 502468 Y 0.295714285714286 1.01 0.438571428571429 7 4.9899056122449 7 5.08591071428572 4.60418978113452 4.60418978113452 Yes 1.10462664574015 0.481720933151196 C22H24O8 COc1cc(cc(OC)c1O)C([C@@H]2COC(=O)[C@H]2C)c3cc(OC)c4OCOc4c3 ZOMWNRBXFSZJFM-WHRCVXDFSA-N (2S,3S)-2-Methyl-3-[(5'-methoxy-3',4'-methylenedioxyphenyl)(4''-hydroxy-3'',5''-dimethoxyphenyl)methyl]butyrolactone 502481 N, Y 0.31 0.81 0.41 10 5.53506696428572 10 5.53506696428572 4.34503135282631 4.34503135282631 Yes 1.27388424037155 1.19003561145941 C22H22O9 COc1cc(cc2OCOc12)C([C@@H]3COC(=O)[C@@H]3CO)c4cc(OC)c5OCOc5c4 IOLQZNZXIUEYRV-ZIAGYGMSSA-N (-)-2,3-cis-2-Hydroxymethyl-3-[bis(5-methoxy-3,4-methylenedioxyphenyl)methyl]butyrolactone 502484 N, Y 1.01 0.51 1.01 2 6.05761339285714 2 6.05761339285714 4.74331635646509 4.74331635646509 Yes 1.27708399305913 1.31429703639205 C28H33NO7 C[C@H]1C\C=C\[C@H]2[C@H](O)C(=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)O\C=C\[C@@](C)(O)C1=O)C WDDZJZXADGVZLS-LDTGXJKGSA-N Cytochalasin K CYTOCHALASIN K 502585 Y 0.51 1.01 0.51 2 5.79465625 2 5.79465625 5.2398957227835 5.2398957227835 Yes 1.10587243650754 0.5547605272165 C29H36O10 C[C@H]1[C@H]([C@H]2OC(=O)C(=C2)C)[C@H]3[C@](C)(CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@H](O)[C@H]4C(=O)[C@@]3(O)O5)C1=O ZGKJDYYLPOZZOD-UUWJGRONSA-N Lancifodilactone I LANCIFODILACTONE I 502586 Y 0.51 1.01 0.51 2 5.67269196428572 2 5.67269196428572 5.34802278913016 5.34802278913016 Yes 1.06070826321373 0.32466917515556 C31H38O11 C[C@H]1[C@H]([C@H]2OC(=O)C(=C2)C)[C@H]3[C@](C)(CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7C[C@H](OC(=O)C)[C@H]4C(=O)[C@@]3(O)O5)C1=O RXNQFRVLPNMCHU-VJZLCUFQSA-N Lancifodilactone J LANCIFODILACTONE J 502587 N, Y 0.51 0.51 0.51 2 5.94154241071429 2 5.94154241071429 4.84608333333333 4.84608333333333 Yes 1.22605040029872 1.09545907738096 C29H34O9 C[C@H]1[C@H]([C@H]2OC(=O)C(=C2)C)[C@H]3[C@](C)(CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7CC=C4C(=O)[C@@]3(O)O5)C1=O VLKJPGBRNPVIQC-OTFBPMOZSA-N Lancifodilactone K LANCIFODILACTONE K 502588 Y 0.51 1.01 0.51 2 5.880125 2 5.880125 4.29045168787012 4.29045168787012 Yes 1.37051420870772 1.58967331212988 C29H36O11 C[C@H]1[C@@H]2[C@H]3OC(=O)[C@](C)(O)[C@H]3O[C@]45O[C@@]6(CC[C@@](C)([C@H]24)C1=O)C[C@]78OC(=O)C[C@H]7OC(C)(C)[C@@H]8C[C@H](O)[C@H]6C5=O RBGYXAFWYMVSEF-YEAQFZFVSA-N Lancifodilactone L LANCIFODILACTONE L 502589 Y 0.51 1.01 0.51 2 7.111625 2 7.111625 5.12938261275324 5.12938261275324 Yes 1.38644853326369 1.98224238724676 C29H34O10 C[C@H]1[C@H]2O[C@]34O[C@@]5(CC[C@@]6(C)[C@@H]3C(=C(C)C6=O)[C@H]2OC1=O)C[C@]78OC(=O)C[C@H]7OC(C)(C)[C@@H]8C[C@H](O)[C@H]5C4=O FWLVCPFAYYHJBG-MOFGTYHGSA-N Lancifodilactone M LANCIFODILACTONE M 502590 Y 0.51 1.01 0.51 2 7.92777083333333 2 7.92777083333333 5.65715646519046 5.65715646519046 Yes 1.40137026121062 2.27061436814287 C29H34O10 C[C@H]1[C@@H]2[C@H]3OC(=O)[C@](C)(O)[C@H]3O[C@]45O[C@@]6(CC[C@@](C)([C@H]24)C1=O)C[C@]78OC(=O)C[C@H]7OC(C)(C)[C@@H]8CC=C6C5=O XDISQVVKDHLTOE-LGYFHCBISA-N Lancifodilactone N LANCIFODILACTONE N 502755 N, Y 0.676666666666667 0.176666666666667 0.676666666666667 6 6.5741952801501 6 6.5741952801501 4.65937101115671 4.65937101115671 Yes 1.41096196555467 1.91482426899339 C61H84N12O17 CC(C)[C@H]1NC(=O)[C@@H](NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=O)N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6[C@@H](O)C[C@H](C)N6C(=O)[C@H](NC5=O)C(C)C)c4N=C23)C)[C@@H](C)OC(=O)[C@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]7CCCN7C1=O GIGMLGIDQHFTEK-GCPPAZRVSA-N actinomycin G4 ACTINOMYCIN G4 502759 N, Y 1.01 0.76 0.76 4 6.51494586434691 4 5.46098869047619 5.45996768895494 5.45996768895494 Yes 5.55 1.00018699772222 0.0010210015212504 C50H82O22 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]7O BJNQXJIQCPPOHN-NUKVSUKUSA-N (3beta,5alpha,25R)-spirostan-3-O-beta-D-glucopyranosyl-(1->2)-O-[beta-D-xylopyranosyl-(1->3)]-O-beta-D-glucopyranosyl-(1->4)-O-beta-D-galactopyranoside DEGALACTOTIGONIN 502769 N, Y 1.01 0.676666666666667 1.01 3 6.77741964285715 3 6.77741964285715 4.05826933484308 4.05826933484308 Yes 1.67002706909279 2.71915030801407 C29H40O10 C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]67CO[C@]8(COC(=O)C8)[C@H]6CC[C@]57O)C[C@H]3O[C@@H]2O1 QRNDAKIOYGNEGS-SWOSTJJISA-N 18,20-Epoxycalotropin 502773 Y 1.01 1.01 1.01 7 9.36335714285716 7 9.36335714285716 6.13349397328895 6.13349397328895 Yes 5.98758286456463 1.52659433328444 3.22986316956821 C29H40O10 C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](C[C@@H](O)[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 ZABRUXSLNOYHLJ-QQIHNUQVSA-N 15-hydroxycalotropin, 15beta-hydroxycalotropin 502774 N, Y 1.01 0.676666666666667 1.01 3 7.05513125 3 6.80459375 4.76983272568013 4.76983272568013 Yes 1.42658959786262 2.03476102431987 C30H42O10 COC(=O)[C@@]1(O)C[C@@H](C)O[C@H]1O[C@@H]2C[C@@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)[C@]3(C[C@H]2O)C=O QLQSCJSKNAYZGB-WOASZFFQSA-N calactinic acid methyl ester CALACTINICACID METHYL ESTER 503167 N, Y 0.715882352941177 0.186470588235294 0.304117647058824 17 5.71962237394958 17 5.71962237394958 4.86499612830515 4.86499612830515 Yes 1.17566843284255 0.854626245644427 C39H62O13 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5[C@H](O)C=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O URNUXDFCHWVPIM-SKCSWGLRSA-N 3beta-O-[alpha-Lrhamnopyranosyl-(1->2)]-beta-D-glucopyranosyl-7alphaR-hydroxyl-(25R)-spirost-5-ene SANSEVIERIN A 503185 Y 1.01 1.01 1.01 2 5.04814285714286 2 5.04814285714286 5.02695032060922 5.02695032060922 Yes 1.00421578396086 0.0211925365336398 C30H52O5 C\C(=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@@]23C)\CO LYMCCADDHDZEQJ-HJBONUENSA-N 27-hydroxyl-20(S)-protopanaxatriol 503189 N, Y 1.01 0.33 0.13 25 6.019804375 25 6.488828125 6.19507664349425 6.34192934157376 Yes 6.85 1.02316310629058 0.146898783426241 C27H26O11 COc1cc2c(O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)c4COC(=O)c4c(c5ccc6OCOc6c5)c2cc1OC NLWUWPJUIJTHAN-ZWQUELFCSA-N 7-O-beta-D-quinovopyranosyldiphyllin, Patentiflorin A PATENTIFLORIN A 503190 N, Y 1.01 0.51 0.385 8 5.977982421875 8 6.488828125 6.1599101604635 6.34192934157376 Yes 6.19833333333333 1.02316310629058 0.146898783426241 C27H26O11 COc1cc2c(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)c4COC(=O)c4c(c5ccc6OCOc6c5)c2cc1OC NLWUWPJUIJTHAN-HJTDAGSESA-N 7-O-beta-L-fucopyranosyldiphyllin, 9-(benzo[d][1,3]dioxol-5-yl)-6,7-dimethoxy-4-((2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)naphtho[2,3-c]furan-1(3H)-one PATENTIFLORIN B 503191 N, Y 1.01 0.885 0.385 8 6.30904436383929 8 5.157921875 6.67613847202698 7.41458333333333 Yes 7.20571428571429 0.695645546501827 -2.25666145833333 C29H28O12 COc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(=O)C)[C@@H](O)[C@@H]3O)c4COC(=O)c4c(c5ccc6OCOc6c5)c2cc1OC HJHZDTVOGKTIQP-MHRHUJCJSA-N (2S,3S,4S,5S,6R)-6-(9-(benzo[d][1,3]dioxol-5-yl)-6,7-dimethoxy-1-oxo-1,3-dihydronaphtho[2,3-c]furan-4-yloxy)-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yl acetate, 4''-O-acetyl-7-O-beta-L-fucopyranosyldiphyllin 4'-O-ACETYLPATENTIFLORIN B 503192 N, Y 1.01 0.51 0.76 4 7.8430625 4 7.8430625 5.30281810710652 5.30281810710652 Yes 6.1175 1.47903668230468 2.54024439289348 C36H38O18 COc1cc2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3O)c5COC(=O)c5c(c6ccc7OCOc7c6)c2cc1OC ZLISWFCCPJPGDP-HKXJKNJGSA-N 7-O-[alpha-L-arabinopyranosyl-(1''->6'')-beta-D-galactopyranosyl] diphyllin 4'-O-ACETYLMANANTHOSIDE B 503195 N, Y 1.01 0.76 0.76 4 7.86081250000001 4 7.86081250000001 5.50394168646979 5.50394168646979 Yes 6.3825 1.42821507708268 2.35687081353022 C44H46O22 COc1cc2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)c5COC(=O)c5c(c6ccc7OCOc7c6)c2cc1OC KCMPAPUQLCTKBH-AJZHOZJZSA-N Acetic acid (2S,3R,4S,5S,6R)-3,5-diacetoxy-2-(9-benzo[1,3]dioxol-5-yl-5-hydroxy-6,7-dimethoxy-1-oxo-1,3-dihydro-naphtho[2,3-c]furan-4-yloxy)-6-((2R,3R,4S,5S)-3,4,5-triacetoxy-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-4-yl ester 503213 N, Y 0.816451612903226 0.042258064516129 0.751935483870968 31 4.94682600806452 31 5.02634419642857 5.17987190490549 5.19875776993453 Yes 0.966835620904851 -0.172413573505958 C35H42N2O9 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6 SZLZWPPUNLXJEA-QEGASFHISA-N Rescinnamine, Reserpinine, SID56463114 RESCINNAMINE 503239 N, Y 0.635 0.635 0.635 8 4.99459654017857 8 4.99459654017857 5.12302160248199 5.12302160248199 Yes 4.51851393987789 0.974931774201147 -0.12842506230342 C20H18Br3NO7 COC(=O)C1CCC(=O)N1Cc2cc(O)c(O)c(Br)c2Cc3cc(O)c(O)c(Br)c3Br JTKHRHBOOCMXFM-UHFFFAOYSA-N N-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]methyl pyroglutamate 503270 N, Y 0.81 0.41 0.61 5 6.24794642857143 5 6.24794642857143 4.58370138888889 4.58370138888889 Yes 5.1424511207178 1.36307885232593 1.66424503968254 C39H64O13 C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](CO)[C@H](O)[C@H](O)[C@H]8O MMTWXUQMLQGAPC-QKYUIUMPSA-N (25S*)-5beta-spirostan-3beta-ol-3-O-beta-D-glucopyranosyl(1->2)-beta-D-glucopyranoside ASPARANIN A 503271 Y 0.81 1.01 0.61 5 6.04708035714286 5 6.04708035714286 4.68557133660891 4.68557133660891 Yes 5.10915338386858 1.2905748141953 1.36150902053395 C39H64O14 C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@@]3(O)[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@@H](CO)[C@H](O)[C@H](O)[C@H]8O FMWZYCJVASHAKM-MWJXEZMLSA-N (25S*)-5beta-spirostan-3beta,17alpha-diol 3-O-beta-D-glucopyranosyl (1->2)-beta-D-glucopyranoside ASPAOLIGONIN A 503367 N, Y 1.01 0.76 1.01 4 5.38877410714286 4 5.38877410714286 4.16448548666494 4.16448548666494 Yes 4.04139268515823 1.29398316416234 1.22428862047792 C28H42O7 C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]47[C@H]3[C@@]2(C)OC7=O)OC1(C)C XRLDSQWGEQUZHL-JPTLKCMGSA-N (22S)-2-alpha,3-alpha-Dihydroxy-11-beta-hydroxy-24-methyl-22,25-epoxy-5-alpha-furostan-18,20-beta-lactone 503380 N, Y 0.81 0.81 0.81 5 5.41432 5 5.171534375 4.75547145358938 4.75547145358938 Yes 5.78220208359442 1.0874914139368 0.41606292141062 C30H48O7 C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](OC(=O)C)[C@H](O)C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C CLRGSPLGNCTOOL-YKVVPRMGSA-N 2-Desacetyl-hippurin-1 3-acetate, 3-Acetyl-2-desacetylhippurin-1 503382 Y 0.81 1.01 0.81 5 5.8633575 5 5.171534375 4.67089178699498 4.67089178699498 Yes 5.82343135543565 1.10718351245022 0.50064258800502 C30H48O7 C[C@H]1C[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](O)[C@@H](C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC(=O)C)OC1(C)C HRJBSUKSBJIMML-DVPIGBGPSA-N (1'S,2R,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,15'R,16'S,18'S)-7',11',16'-trihydroxy-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-yl acetate, Hippurin-1 503573 Y 0.676666666666667 1.01 0.343333333333333 3 6.51437789889462 3 6.51437789889461 5.19489473493223 5.19489473493223 Yes 1.25399613106493 1.31948316396238 C54H88O19 CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@H]2C[C@H](O)[C@H](O)[C@H](O)O2)[C@@H](C)[C@H](O)[C@H](C)[C@H]3OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]3C)[C@@H](C)[C@@H](O)[C@H](C)[C@]4(C[C@@H](O[C@H]5C[C@H](O)[C@H](O)[C@H](C)O5)[C@H](CC)[C@@H](C)O4)OC CINWQHZULJWYLQ-LFAFDCLISA-N 11-O-monomethylelaiophylin 503607 N, Y 0.787777777777778 0.621111111111111 0.287777777777778 18 4.95846875 18 4.95846875 4.31291217714039 4.31291217714039 Yes 4.35358190888417 1.1496799717558 0.64555657285961 C30H52O12 CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(=O)C)[C@H]2OC(=O)C)[C@H]1O RDCMFBVGEZABQK-UWVAMOTESA-N Mezzettiaside-9, n-octyl 2,3-di-O-acetyl-alpha-L-rhamnopyranosyl-(1->3)-4-O-hexanoyl-alpha-L-rhamnopyranoside MEZZETTIASIDE 9 1546720 N, Y 1.01 0.593333333333333 0.0933333333333333 12 5.71797619047619 12 6.61352678571429 3.28269597634 3.28269597634 Yes 2.01466320164317 3.33083080937429 C51H82N8O12 CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O MKKWMLGEOYGWEO-XTVFHPCRSA-N epilyngbyastatin 1 epilyngbyastatin 1 503759 N, Y 0.885 0.885 0.135 8 5.44405859375 8 5.408015625 3.2000065093372 3.01959199594988 Yes 1.79097561268332 2.38842362905012 C25H34O11 OC[C@H]1O[C@@H](O[C@H](CCc2ccc(O)c(O)c2)C[C@H](O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]1O RMPZSLTVINHQDZ-NWKFWMDCSA-N (3R,5R)-3,5-dihydroxy-1,7-bis(3,4-dihydroxyphenyl)heptane 3-O-beta-D-glucopyranoside, (3R,5R)-3,5-dihydroxy-1,7-bis(3,4-dihydroxyphenyl)heptane3-O-beta-D-glucopyranoside 503760 Y 0.676666666666667 1.01 0.343333333333333 3 5.38725 3 5.38725 4.31396418267034 4.31396418267034 Yes 1.24879340019585 1.07328581732966 C26H36O11 COc1cc(CC[C@H](C[C@H](O)CCc2ccc(O)c(O)c2)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc1O REBVNKVLUNZIRF-VZDPZUTLSA-N (3R,5R)-3,5-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptane 3-O-beta-D-glucopyranoside 503767 Y 1.01 1.01 1.01 1 7.32409375 1 7.32409375 5.82344664269784 5.82344664269784 Yes 1.25769053953364 1.50064710730216 C51H72N4O16 CO[C@H](C)C(=O)O[C@H](CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C\C=C\C(=O)[C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC)[C@H](C)[C@H](OC(=O)C)[C@H](C)\C=C\N(C)C=O IQWXGENIKCGPFN-LDOHDOHLSA-N mycalolide C MYCALOLIDE C 503859 N, Y 1.01 0.843333333333333 0.176666666666667 6 6.98897767857144 6 6.98897767857144 4.75336026891982 4.75336026891982 Yes 1.47032357809471 2.23561740965162 C40H66N4O9 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O[C@@H](Cc2ccccc2)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C PFMWLSLCVYOPSJ-SGUCCDCUSA-N symplostatin 3 SYMPLOSTATIN 3 503860 N, Y 1.01 0.51 0.51 2 6.9385625 2 6.9385625 5.9791703771806 5.9791703771806 Yes 1.16045572584466 0.959392122819399 C30H41N5O6S CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c3nc(cs3)C(=O)N1 HTERYHQTEBIQTA-USLAZGEGSA-N Obyanamide OBYANAMIDE 503936 Y 0.51 1.01 1.01 2 5.24204017857143 2 5.24204017857143 5.87168541745881 5.87168541745881 Yes 0.892765842492992 -0.62964523888738 C24H34O7 CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]3[C@@H](OC(=O)C)C=C4C(=O)OC[C@@]4(O)[C@]13C ZYXRRCVRWAEDDD-VAXCZNHBSA-N dorisenone A DORISENONE A 504138 Y 0.76 1.01 1.01 4 6.23999776785714 4 6.23999776785714 4.25333644730746 4.25333644730746 Yes 4.30158292666058 1.46708304061094 1.98666132054968 C24H34O8 C[C@H]1C(=O)O[C@H]2\C=C(\C)/CC[C@@H](OC(=O)C)[C@@]3(C)[C@H](CC=C(C)[C@@H]3[C@@H](O)[C@]12O)OC(=O)C AZSZOYDZIJLBMC-UOQWHXLTSA-N 9-deacetylstylatulide lactone 504140 Y 0.76 1.01 1.01 4 6.60129419642857 4 6.60129419642858 5.01375586038531 5.01375586038531 Yes 5.06391073204306 1.31663654558586 1.58753833604326 C24H32O8 CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](O)[C@]34O[C@]3(C)C(=O)O[C@H]4\C=C(\C)/CC[C@@H](OC(=O)C)[C@@]12C YXCIOULYFUHQTK-SVPOHIPHSA-N 9-deacetylbriareolide H 504141 Y 0.76 1.01 1.01 4 6.42529910714286 4 6.42529910714285 4.83224003913376 4.83224003913376 Yes 4.10499752378369 1.3296729995008 1.59305906800909 C24H32O9 CC(=O)O[C@H]1C[C@@H]2O[C@]2(C)[C@@H]3[C@@H](O)[C@]45O[C@]4(C)C(=O)O[C@H]5\C=C(\C)/CC[C@@H](OC(=O)C)[C@@]13C YBKNMFFWLAEZPK-MGYXJDOASA-N 2-beta-acetoxy-2-(debutyryloxy)stecholide E 504153 N, Y 0.76 0.51 1.01 4 5.55190625 4 5.55190625 2.82525749891599 2.82525749891599 Yes 3.81954393554187 1.96509742992636 2.72664875108401 C26H36O10 C[C@H]1C(=O)O[C@H]2\C=C(\C)/[C@@H](C[C@@H](OC(=O)C)[C@@]3(C)[C@H](CC=C(C)[C@@H]3[C@@H](O)[C@]12O)OC(=O)C)OC(=O)C ICLRQQSDLHKALI-RMSZVCEZSA-N 4-beta-acetoxy-9-deacetylstylatulide lactone 504155 N, Y 0.76 0.26 1.01 4 5.99831696428572 4 5.99831696428572 3.97991253384322 3.97991253384322 Yes 4.30797796787257 1.50714793686519 2.0184044304425 C26H34O10 CC(=O)O[C@@H]1CC\C(=C/[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@H](OC(=O)C)[C@H]4[C@@]5(C)O[C@H]5C[C@H](OC(=O)C)[C@]14C)\C ANJHIXLYXNTIDW-LJFFYTAJSA-N 2-beta-acetoxy-2-(debutyryloxy)stecholide E acetate 504417 N, Y 0.295714285714286 0.867142857142857 1.01 7 5.54108147321429 7 5.54108147321429 6.35833272208378 6.35833272208378 Yes 6.46480266403209 0.871467681137381 -0.817251248869495 C17H17ClO4 COc1ccc(\C=C\c2cc(Cl)c(OC)c(OC)c2)cc1O PALADGHSDIZVMP-SNAWJCMRSA-N 3-Chloro-4,4',5-trimethoxy-3'-hydroxy-E-stilbene 504421 Y 1.01 1.01 0.676666666666667 3 9.658875 3 9.658875 2 2 Yes 4.67358673411304 4.8294375 7.658875 C39H43N3O11S COc1cc2c(CCN[C@]23CS[C@@H]4C5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O PKVRCIRHQMSYJX-HUROZDROSA-N yondelis YONDELIS 504434 N, Y 0.438571428571429 0.152857142857143 1.01 7 6.76208473783171 7 6.76208473783171 6.09713051885396 6.09713051885396 Yes 7.0081477665367 1.1090601910065 0.66495421897775 C25H36FN2O9P COc1ccc(\C=C/c2cc(F)c(OC)c(OC)c2)cc1OP(=O)(O)O.C3COCCN3.C4COCCN4 QNLGCNYOOQZDFI-WNCVTPEDSA-N Morpholine 3-fluoro-4,4',5-trimethoxy-Z-stilbene 3'-O-phosphate 504451 N, Y 0.438571428571429 0.295714285714286 1.01 7 6.61501093713943 7 6.61501093713943 5.32176020665879 5.32176020665879 Yes 6.59723421857702 1.24301183823775 1.29325073048064 C23H36FN2O13P COc1ccc(\C=C/c2cc(F)c(OC)c(OC)c2)cc1OP(=O)(O)O.OCN(CO)CO.OCN(CO)CO DTODTYOCKLTEGR-WNCVTPEDSA-N Tris 3-fluoro-4,4',5-trimethoxy-Z-stilbene 3'-O-phosphate 504466 N, Y 0.438571428571429 0.581428571428571 1.01 7 7.49072842052928 7 7.49072842052928 6.52005407203527 6.52005407203527 Yes 7.18115791092228 1.14887519915782 0.970674348494009 C17H16BrCs2O7P [Cs+].[Cs+].COc1ccc(\C=C/c2cc(Br)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-] ASVOMNNDZVKUEQ-WNCVTPEDSA-L Cesium 3-bromo-4,4',5-trimethoxy-phenyl-Z-stilbene 3'-O-phosphate 504467 N, Y 0.295714285714286 0.295714285714286 1.01 7 6.74961767838371 7 6.74961767838371 5.61546606213592 5.61546606213592 Yes 6.45278213759591 1.20196927622716 1.13415161624779 C17H16BrO7PRb2 [Rb+].[Rb+].COc1ccc(\C=C/c2cc(Br)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-] SBJYYVRIQRIVOA-WNCVTPEDSA-L Rubidium 3-bromo-4,4',5-trimethoxy-Z-stilbene 3'-O-phosphate 504499 N, Y 0.438571428571429 0.581428571428571 1.01 7 7.42313180063132 7 7.42313180063132 6.55702627184632 6.55702627184632 Yes 7.22480956390335 1.13208815900338 0.866105528784998 C23H31NO6Si COc1cc(\C=C/c2ccc(OC)c(c2)[N+](=O)[O-])cc(O[Si](C)(C)C(C)(C)C)c1OC YEURJYLYZNZYGA-KTKRTIGZSA-N 3-O-tert-Butyldimethylsilyl-4,4',5-trimethoxy-3'-nitro-Z-stilbene 504612 Y 1.01 1.01 1.01 4 9.36335714285716 4 9.36335714285716 5.93812011963074 5.93812011963074 Yes 6.1979604066123 1.5768217810049 3.42523702322642 C29H40O10 C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](C[C@@H](O)[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 ZABRUXSLNOYHLJ-BEFXFXSTSA-N 15beta-hydroxycalactin 504696 N, Y 0.143333333333333 0.0766666666666667 1.01 15 5.54154166666667 15 5.54154166666667 6.18082596823533 6.18082596823533 Yes 6.35811305471085 0.896569761896858 -0.639284301568663 C17H18O5 COc1ccc(\C=C/c2cc(O)c(OC)c(OC)c2)cc1O XLGIRKMVTSMTDU-PLNGDYQASA-N combretastatin A-3, combretastatins A-3 504718 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 6.09095803571429 3 6.09095803571429 5.76638625846966 5.76638625846966 Yes 4.96717166037378 1.05628686020953 0.32457177724463 C33H46O9 C[C@@H]1[C@@H](O)C[C@@H]2C\C=C\C=C\C(=O)O[C@@H]3C[C@H](O[C@@H](C\C=C/C[C@@H](O)C(=O)O)[C@]3(C)CO)\C=C\C\C=C\C(=C/[C@H]1O2)\C HTNDUEXVDFTKKO-BLKXNGNCSA-N lasonolides F LASONOLIDES F 505012 N, Y 1.01 0.51 0.51 4 5.22929241071429 4 5.29924107142858 6.2091771184279 6.2091771184279 Yes 6.67217616156472 0.853453037392223 -0.90993604699932 C30H42O11 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H]([C@@H](O)C[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O QRFYVPVSGUSPHI-SEIYVQFCSA-N 5beta,14beta,16beta-trihydroxy-19-oxo-3beta-[(alpha-L-rhamnopyranosyl)oxy)]bufa-20,22-dienolide 505013 Y 1.01 1.01 0.51 4 5.74412901785715 4 6.8562767857143 6.17170011214924 6.17170011214924 Yes 7.30370107672194 1.11092189528416 0.68457667356506 C30H42O10 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O HNNFRQFXBWSJBX-MTUTWWBMSA-N 5bea,14beta-dihydroxy-19-oxo-3beta-[(alpha-L-rhamnopyranosyl)oxy)]bufa-20,22-dienolide 505014 Y 1.01 1.01 0.51 4 4.689125 4 5.29924107142858 5.64929351300928 5.64929351300928 Yes 7.26563917815785 0.938036067558785 -0.3500524415807 C30H42O11 C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](CC[C@]34C=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@]1(O)CC[C@@H]2C6=COC(=O)C=C6 AXUYMUBJXHVZEL-DBOUUHTQSA-N 5beta,14beta-dihydroxy-19-oxo-3beta-[(beta-D-glucopyranosyl)oxy)]bufa-20,22-dienolide 505076 Y 0.76 1.01 0.76 4 6.42990625 4 6.42990625000001 7.28325656206156 7.28325656206156 Yes 0.882833962419139 -0.853350312061554 C44H67N5O10 CC[C@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)\C(=C\C[C@H](O)[C@H](C)[C@H](OC(=O)[C@H](C)NC1=O)\C(=C\C)\C)\C JUJXAYASADIXIM-LVOCQXHXSA-N kulokekahilide-2 505152 Y 0.295714285714286 1.01 0.105238095238095 63 5.70733125000001 63 6.15025000000002 4.20096181247111 4.20096181247111 Yes 1.46400997546376 1.94928818752891 C23H24O8 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@]3(O)c2cc1OC)C(C)(C)O NSFCLBVWJYYZMR-DNVFCKCGSA-N 12a-hydroxydalpanol, 12abeta-hydroxydalpanol, SID503296 505177 Y 1.01 1.01 1.01 1 6.95934375 1 6.95934375 6.25390651378858 6.25390651378858 Yes 1.11279945337463 0.70543723621142 C47H50O14 CC(=O)O[C@H]1C[C@]2([C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](OC(=O)C)[C@@]4(C)[C@@H](OC(=O)c6ccccc6)[C@H](OC(=O)c7ccccc7)C2=C1C)OC(=O)C)C(C)(C)O SKICGKCRGMFJSZ-JUKOMDMISA-N Taxchinin C TAXCHININ C 505254 N, Y 0.21 0.21 0.41 5 5.47464107142857 5 5.47464107142857 4.84085390766476 4.84085390766476 Yes 1.13092466243617 0.63378716376381 C29H48O5 CC(CC(O)C(O)(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)C5CC5C QTOXHNDSMJEJPL-IOLHTHRJSA-N Xestokerol A XESTOKEROL A 505296 N, Y 0.593333333333333 0.593333333333333 1.01 12 4.94537090773809 12 5.08033928571429 4.5147087562749 4.5147087562749 Yes 4.7871239396762 1.12528616129517 0.56563052943939 C23H20O8 COc1cc(cc(OC)c1OC)c2c3C(=O)OCc3cc4c(OC)c5OCOc5cc24 SIJVKLMCZBBMGR-UHFFFAOYSA-N dehydro-beta-peltatin methyl ether 505733 N, Y 1.01 0.343333333333333 0.176666666666667 6 5.298390625 6 5.298390625 4.59710067283503 4.59710067283503 Yes 1.15255048824773 0.70128995216497 C27H30O14 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3OC[C@](O)(CO)[C@H]3O)c4C(=O)c5c(O)cc(C)cc5C(=O)c4c1 IODWPQMAPBGFAM-ZETRQFANSA-N physcion 8-O-rhamnosyl-(1->2)-glucoside 505339 N, Y 0.593333333333333 0.843333333333333 1.01 12 8.331375 12 8.331375 4.66328980624518 4.66328980624518 Yes 4.51874357157744 1.78658744066098 3.66808519375482 C22H22O7 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@@H](COC3=O)Cc4cc5OCOc5cc24 ZGLXUQQMLLIKAN-SMHULIPUSA-N isodeoxypodophyllotoxin ISODEOXYPODOPHYLLOTOXIN 505409 Y 0.51 1.01 1.01 2 7.31221875000001 2 7.31221875000001 5.21416134954078 5.21416134954078 Yes 1.40237676968781 2.09805740045923 C44H60N4O13 COC(CC1OC(=O)CC(O)C\C=C\C(=O)C(C)C(OC)c2coc(n2)c3coc(n3)c4coc(\C=C\CC(O)C1C)n4)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC RFDARNYKMNISNP-ODRKIEQXSA-N Jaspisamide B JASPISAMIDE B 505410 Y 0.51 1.01 1.01 2 5.93590625 2 5.93590625 6.52192832276064 6.52192832276064 Yes 0.910145888798639 -0.58602207276064 C45H62N4O12 COC(CC1OC(=O)CC(O)C\C=C\C(=O)C(C)C(OC)c2coc(n2)c3coc(n3)c4coc(\C=C\CCC1C)n4)C(C)CCC(=O)C(C)C(OC)C(C)\C=C\N(C)C=O XGTLKZLKDQCQIQ-NMCGAEPHSA-N Jaspisamide C JASPISAMIDE C 505730 Y 0.51 1.01 1.01 2 8.24623765678146 2 8.24623765678146 5.71955017996419 5.71955017996419 Yes 1.44176332007163 2.52668747681727 C59H100O24 CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O)CO[C@H]4O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7C6=CC[C@]8(C)[C@H](CC[C@@]78C)[C@@](C)(O)CCCC(C)C)C5(C)C)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]3O)[C@@H]2O)[C@@H]1O DQLXYNOZUOFMIT-CVLVKPHKSA-N 20(S)-hydroxy-3-O-{beta-D-3-O-methylglucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-{beta-D-xylopyranosyl-(1->2)}-beta-D-quinovopyranosyl-(1->2)-beta-D-xylopyranosyl}lanost-9(11)-ene DS-PENAUSTROSIDE A 505775 N, Y 0.724285714285714 0.724285714285714 0.295714285714286 7 5.79305208333333 7 5.79305208333333 4.09176688280082 4.09176688280082 Yes 4.55723942987432 1.41578253338029 1.70128520053251 C24H24Br4N4O9 COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCC(=O)CNC(=O)C3=NO[C@@]4(C3)C=C(Br)C(=C(Br)[C@@H]4O)OC)C=C1Br LPBNXOLVSVGFDX-CDPNLFKUSA-N 11-oxoaerothionin 505795 N, Y 0.51 0.51 0.343333333333333 6 6.25376041666667 6 6.25376041666667 5.06709088152789 5.06709088152789 Yes 1.2341914844008 1.18666953513878 C14H13NO7 O[C@H]1CC2=C(NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O JIMDZZQKKBUKLO-QDWQASTRSA-N Isonarciclasine ISONARCICLASINE 505877 Y 1.01 1.01 0.51 2 6.85615178571429 2 6.85615178571429 5.08287842937605 5.08287842937605 Yes 1.34887188056471 1.77327335633824 C45H70O13 COC(=O)[C@](C)(O)C[C@@H]1CC[C@@H](O)[C@]2(O1)O[C@@H](CC(=C2)C)[C@H](C)\C=C\[C@H]3CC[C@@]4(CC[C@H]5O[C@H]([C@@H](O)C[C@H](C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C)C(=C)[C@@H](O)[C@@H]5O4)O3 BVEXVMARIREFTJ-TXMWGMRISA-N (R)-methyl 2-hydroxy-3-((2S,5R,6R,8S)-5-hydroxy-8-((R,E)-4-((2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-((1S,3S)-1-hydroxy-3-((2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl)-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl)but-3-en-2-yl)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoate 505878 Y 1.01 1.01 0.51 2 5.09229464285714 2 5.09229464285714 4.44750653736324 4.44750653736324 Yes 1.14497743849887 0.6447881054939 C51H78O14 C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)OC\C(=C\C=C\CO)\C)CC[C@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C OTIKNZIHHWHZTE-OICGUVCASA-N (R)-((2E,4E)-6-hydroxy-2-methylhexa-2,4-dienyl)2-hydroxy-3-((2S,5R,6R,8S)-5-hydroxy-8-((R,E)-4-((2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-((1S,3S)-1-hydroxy-3-((2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl)-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl)but-3-en-2-yl)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoate 505879 N, Y 1.01 0.51 0.51 2 5.64221875 2 5.64221875 3.045064374729 3.045064374729 Yes 1.85290622977458 2.597154375271 C52H80O14 C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)OC\C(=C\C=C\CCO)\C)CC[C@H]5O)O4)C)O[C@H]2[C@H](O)C1=C)[C@H]6O[C@@]7(CCCCO7)CC[C@H]6C ZVZSEYNXJXKNTK-ATWZTDSGSA-N (R)-((2E,4E)-7-hydroxy-2-methylhepta-2,4-dienyl)2-hydroxy-3-((2S,5R,6R,8S)-5-hydroxy-8-((R,E)-4-((2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-((1S,3S)-1-hydroxy-3-((2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl)-7'-methyleneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl)but-3-en-2-yl)-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoate 506316 N, Y 0.51 0.176666666666667 0.343333333333333 6 5.19655357142857 6 5.19655357142857 2.44895165545301 2.44895165545301 Yes 4.80101619768157 2.12195024751001 2.74760191597556 C25H54NO7P CCCCCCCCCCCCCCC(COC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C)OC BRRAOCFWJYNWFK-SKCDSABHSA-N 1-O-(2'-methoxyhexadecyl)-sn-glycero-3-phosphocholine 506333 N, Y 0.61 0.41 0.41 5 6.36239107142857 5 6.36239107142857 3.21005908534533 3.21005908534533 Yes 4.85446636525639 1.98201681099092 3.15233198608324 C25H52NO7P CCCCCCCCCCC\C=C/CC(COC[C@H](O)COP(=O)([O-])OCC[N+](C)(C)C)OC NYFGVUCTLCDUFF-VTYVONMNSA-N 1-O-(2'-methoxy-4'Z-hexadecenyl)-sn-glycero-3-phosphocholine 506345 Y 1.01 1.01 1.01 1 7.66319838169643 1 7.66319838169643 7.18353431340583 7.18353431340583 Yes 1.06677271206117 0.4796640682906 C55H82O22 COc1cc(cc(OC)c1OC)C(=O)O[C@@H]2[C@@H](O)[C@@H](CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(=O)C)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O YUJSAXKLULOKFG-KIMQJBCHSA-N 3beta,17alpha-dihydroxy-16beta-[(O-beta-D-glucopyranosyl-(1->4)-O-(2-O-3,4,5-trimethoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranosyl)oxy]cholest-5-en-22-one 506350 N, Y 0.81 0.81 1.01 5 5.16152232142857 5 5.16152232142857 4.79852946602696 4.79852946602696 Yes 3.92517098558256 1.07564668675509 0.362992855401609 C36H40N2O8 COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@@](O)([C@@H]2O)[C@@H]([C@H]3c5ccccc5)C(=O)N6CCC[C@H]6NC(=O)\C(=C\C)\C VRXIZYQZACJUDE-AOHDHECJSA-N elliptifoline ELLIPTIFOLINE 506897 N, Y 0.152857142857143 0.438571428571429 0.152857142857143 7 6.78253125 7 6.78253125 4.80629543326648 4.80629543326648 Yes 1.41117651716853 1.97623581673352 C22H27IN6O4 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4cccc(I)c4)nc(NC5CCCC5)nc23 LHBHLMDZZPVEIF-QTQZEZTPSA-N (2R,3R,4S,5R)-2-(2-(cyclopentylamino)-6-(3-iodobenzylamino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol 508438 N, Y 0.20672131147541 0.354262295081967 0.108360655737705 61 5.22550614754098 61 7.05482525510204 5.34494755823068 5.34494755823068 Yes 1.31990542063192 1.70987769687136 C18H16N2O CC[C@@H]1NC(=O)c2[nH]c3ccccc3c2c4ccccc14 XQYCTXUNQHOJSX-AWEZNQCLSA-N (S)-5-Ethyl-5,8-dihydro-6H-benzo[5,6]azepino[3,4-b]indol-7-one, (S)-5-Ethyl-5,8-dihydroindolo[2,3-d][2]benzazepin-7(6H)-on 508469 N, Y 0.61 0.81 0.61 5 5.30308928571429 5 5.30308928571429 4.56465647491318 4.56465647491318 Yes 1.16177182551621 0.73843281080111 C43H65N5O7S CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC[C@H]3CSC(=N3)\C=C\C[C@H](C)C[C@H](OC(=O)[C@@H]4CCCN4C1=O)C(C)(C)C RDPZVJUUVDDQSB-PLCVJWJKSA-N Apratoxin E APRATOXIN E 508470 N, Y 0.982222222222222 0.912777777777778 0.0655555555555555 72 5.57956696428572 72 6.21459375 3.63949827797497 3.63949827797497 No 1.70754133546611 2.57509547202503 C45H69N5O8S CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)\C(=C\[C@H]3CSC(=N3)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]4CCCN4C1=O)C(C)(C)C)\C KXUJXPZXILTXDA-CKIYSKEDSA-N Apratoxin A APRATOXIN A 509883 N, Y 0.26 0.26 0.26 4 5.35977566964286 4 5.35977566964286 5.47834069586988 5.74938146781102 Yes 0.932235180366889 -0.389605798168162 C23H18F2N4O4 Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO HGHDKUIVPHCCKQ-UHFFFAOYSA-N 1-(4-(2-amino-3-(3-hydroxyprop-1-ynyl)pyridin-4-yloxy)-3-fluorophenyl)-3-(2-(4-fluorophenyl)acetyl)urea, N-(4-(2-amino-3-(3-hydroxyprop-1-ynyl)pyridin-4-yloxy)-3-fluorophenylcarbamoyl)-2-(4-fluorophenyl)acetamide 509913 Y 1.01 1.01 0.76 4 6.89493749999999 4 6.89493750000001 7.59403468620151 7.59403468620151 Yes 0.907941270340552 -0.6990971862015 C47H55N3O11S CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]2OC(=O)CCC(=O)N[C@H]6CCc7cc(OC)c(OC)c(OC)c7C8=CC=C(SC)C(=O)C=C68)C(=O)OC PLWWCFWAWCZPRJ-OSAZJWRNSA-N 17-Deacetyl-17-O-(N-deacetyl-N-succinylthiocolchicinyl)vindoline 509915 Y 1.01 1.01 1.01 1 7.50665625 1 7.50665625 5.45 5.45 Yes 1.37736811926606 2.05665625 C49H54N2O15 CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]2OC(=O)CCC(=O)O[C@@H]6[C@H]7COC(=O)[C@@H]7[C@H](c8cc(OC)c(OC)c(OC)c8)c9cc%10OCOc%10cc69)C(=O)OC WRLLDGSYROXICY-CGKQKBTQSA-N 17-Deacetyl-17-O-(4-O-succinylpodophyllotoxinyl)vindoline 509918 N, Y 0.51 0.51 1.01 2 4.86256858640204 2 5.78391433423913 5.10520051078933 5.10520051078933 Yes 1.13294557618558 0.6787138234498 C70H96N2O18Si CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]2OC(=O)CCCCCCCCC(=O)OC6C[C@@]7(O)[C@@H](OC(=O)c8ccccc8)[C@H]9[C@@](C)([C@H](C[C@H]%10OC[C@@]9%10OC(=O)C)O[Si](CC)(CC)CC)C(=O)[C@H](OC(=O)C)C(=C6C)C7(C)C)C(=O)OC CRIQBJDQKWNNDX-VAGQHDNDSA-N 13-O-(17-Deacetyl-17-O-sebacoylvindolinyl)-7-O-(triethylsilyl)baccatin III 509972 N, Y 0.26 0.26 0.26 4 5.90344419642857 4 5.90344419642857 3.92465551028261 3.91469299781692 Yes 1.50802226374347 1.98875119861165 C23H19F2N5O3 NCC#Cc1c(N)nccc1Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F NDRBDNKFYLWQEU-UHFFFAOYSA-N 1-(4-(2-amino-3-(3-aminoprop-1-ynyl)pyridin-4-yloxy)-3-fluorophenyl)-3-(2-(4-fluorophenyl)acetyl)urea, N-(4-(2-amino-3-(3-aminoprop-1-ynyl)pyridin-4-yloxy)-3-fluorophenylcarbamoyl)-2-(4-fluorophenyl)acetamide 510546 N, Y 0.0933333333333333 0.593333333333333 0.0933333333333333 12 5.13416666666667 12 5.1825 4.90205900168527 4.90160937796845 Yes 1.05730579496891 0.28089062203155 C26H36FNO6 CCCNC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO UMKDQHBGTUYJCV-SOMXGXJRSA-N (11beta,16beta)-9-Fluoro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propylcarbamate 510548 N, Y 0.152857142857143 0.295714285714286 0.152857142857143 7 5.39517410714286 7 5.39517410714286 5.56620331252557 5.62803708893349 Yes 0.958624476329675 -0.232862981790633 C28H40FNO6 CCCCCNC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO PXEYRAVUWVPDKI-DGAWKMIRSA-N (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl pentylcarbamate 510590 Y 0.26 1.01 0.51 4 6.59774109499371 4 6.59774109499371 5.38768934145596 5.38768934145596 Yes 5.37 1.22459568042035 1.21005175353775 C60H98N10O13 CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)\C(=C\C)\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@H](C)CC)C(C)C)C(C)C UWUOSLSKTPRSST-NBBVZKRKSA-N N-[(1R)-1-{[(1S,2R)-1-{[(1S)-1-{[(1R,2R)-1-{[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]-5-methylhexanamide 510609 N, Y 0.76 0.76 0.76 8 5.49308761160714 8 5.3805662202381 5.47108322892135 5.06727701228773 Yes 1.06182594856975 0.313289207950369 C23H24N4O5 COc1cc2C(=O)N(CCNC(C)C)c3c(nnc4cc5OCOc5cc34)c2cc1OC LOCZJAWQZKWQFJ-UHFFFAOYSA-N 2,3-Dimethoxy-8,9-methylenedioxy-11-[(2-isopropylamino)ethyl]-11H-isoquino[4,3-c]cinnolin-12-one 510633 N, Y 0.26 0.26 0.26 4 6.0172265625 4 6.0172265625 4.52097161690504 4.79938132591574 Yes 1.25375046362916 1.21784523658426 C26H36FNO6 CC(C)NC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO HZHCRZWXZYHUDR-SOMXGXJRSA-N (11beta,16beta)-9-Fluoro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl isopropylcarbamate 510636 N, Y 0.21 0.41 0.21 5 5.15184375 5 5.15184375 5.6940636513794 5.61833122605297 Yes 0.916970456656275 -0.466487476052969 C27H36FNO8 COC(=O)[C@H](C)NC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO ULVLQZXXCFFHAG-BLOJOWGUSA-N (11beta,16beta)-9-Fluoro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl (1S)-1-(methoxycarbonyl)-ethylcarbamate 510683 N, Y 0.26 0.51 0.51 4 6.15922546999371 4 6.15922546999371 6.0705213191965 6.0705213191965 Yes 5.03 1.01461227893504 0.0887041507972102 C55H89N9O12 CC[C@@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H]1[C@H](C)OC(=O)[C@@H](NC(=O)\C(=C\C)\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](NC1=O)[C@H](C)CC)C(C)C)C(C)C IGSXGAWEWDJTEG-UWTMYVPTSA-N N-[(1R)-1-{[(1S,2R)-1-{[(1R,2R)-1-{[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-methylpropyl]-5-methylhexanamide 510814 N, Y 0.176666666666667 0.676666666666667 0.176666666666667 6 4.96904166666667 6 4.96904166666667 5.1306130029732 4.96468431375296 Yes 1.00087766968418 0.00435735291371042 C27H38FNO6 CCC(C)NC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO SWXCTQZUPWVXAU-VKDLJDRASA-N (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl sec-butylcarbamate 510815 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 5.05276979166667 6 5.05276979166667 5.20419397994989 5.15798258860836 Yes 0.979601948022457 -0.105212796941693 C28H40FNO6 CCC(C)(C)NC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO MUPCQXWNMCICLN-XYWKZLDCSA-N (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl tert-pentylcarbamate 510880 Y 0.843333333333333 1.01 0.676666666666667 6 5.964890625 6 5.964890625 5.32437774414325 5.32437774414325 Yes 4.21748394421391 1.1202981665907 0.64051288085675 C28H38O11 C[C@H]1C(=O)O[C@H]2\C=C(\C)/CC[C@H](OC(=O)C)[C@@]3(C)[C@@H](OC(=O)C)[C@H](CC(=C)[C@@H]3[C@H](OC(=O)C)[C@]12O)OC(=O)C SHBNTXRJWGWSCS-XPCYMWSLSA-N rel-(1S*,2S*,7S*,8S*,9S*,10S*,13S*,14R*,17R*)-2,9,13,14-tetraacetoxy-8-hydroxybriaran-5(6)Z,11(20)-dien-18,7-olide FRAJUNOLIDE E 1383165 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.81827777777778 3 5.81827777777778 6.60429830719994 6.60429830719994 Yes 5.82265892843153 0.880983490923593 -0.78602052942216 C45H54F2N4O8 CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(OC)c(cc45)[C@]6(C[C@@H]7C[C@H](CN(C7)Cc8c6[nH]c9ccccc89)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2OC(=O)C)C(=O)OC NMDYYWFGPIMTKO-KLCPSUAYSA-N Vinflunine, vinflunine VINFLUNINE 511755 Y 1.01 1.01 1.01 1 7.33646875 1 7.33646875 6.09725291778959 6.09725291778959 Yes 1.20324166455271 1.23921583221041 C51H65F2N5O9 CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(OC)c(cc45)[C@]6(C[C@H]7C[C@H](CN(CCc8c6[nH]c9ccc(CN%10CCOCC%10)cc89)C7)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2OC(=O)C)C(=O)OC WVMZPQFCLPZKIQ-DAFLWMEXSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15R,17R)-17-(1,1-difluoroethyl)-13-(methoxycarbonyl)-7-(morpholin-4-ylmethyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 511769 Y 1.01 1.01 1.01 1 7.33646875 1 7.33646875 6.97468709752296 6.97468709752296 Yes 1.05187066422027 0.36178165247704 C48H58F2N4O10 CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)c5cc(OC)c(cc45)[C@]6(C[C@H]7C[C@H](CN(CCc8c6[nH]c9ccc(cc89)C(=O)OC)C7)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2OC(=O)C)C(=O)OC WGHZGULFUITFJG-KTWONSFMSA-N 7,13-dimethyl (13S,15R,17R)-13-[(1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-17-(1,1-difluoroethyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraene-7,13-dicarboxylate 512136 N, Y 1.01 0.51 1.01 2 5.6467875 2 5.6467875 2.00925925925926 2.00925925925926 Yes 2.81038271889401 3.63752824074074 C16H14ClN3 CN(c1ccc(C)cc1)c2nc(Cl)nc3ccccc23 CKZYZMNGKAKNSW-UHFFFAOYSA-N 2-Chloro-N-(4-methylphenyl)-N-methylquinazolin-4-amine 512149 N, Y 0.152857142857143 0.581428571428571 0.295714285714286 7 6.3675 7 6.3675 6.23053892502655 6.23053892502655 Yes 6.17428571428571 1.0219822196156 0.13696107497345 C35H39N5O5 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCCN4CCN(CCN5C(=O)c6cccc7cccc(C5=O)c67)CC4 BGMWDIYZFNWQTD-VWLOTQADSA-N 7-Methoxy-8-{4-[4-[2-(1,3-dioxo-benz[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]butyl}-oxy-(11aS)-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiaze-pin-5-one 512211 N, Y 1.01 0.51 1.01 2 5.39561607142857 2 5.39561607142857 3.53472052359144 3.53472052359144 Yes 1.52646186181259 1.86089554783713 C15H11Cl2N3 CN(c1ccc(Cl)cc1)c2nc(Cl)nc3ccccc23 XYRVBFJQGKLWQK-UHFFFAOYSA-N 2-Chloro-N-(4-chlorophenyl)-N-methylquinazolin-4-amine 512213 Y 1.01 1.01 1.01 2 6.0856625 2 6.0856625 4.2848969422805 4.2848969422805 Yes 1.42025877914373 1.8007655577195 C16H14ClN3O COc1cccc(c1)N(C)c2nc(Cl)nc3ccccc23 TYNKRAPSWAKMSZ-UHFFFAOYSA-N 2-Chloro-N-(3-methoxyphenyl)-N-methylquinazolin-4-amine 512292 Y 1.01 1.01 1.01 2 5.5564375 2 5.5564375 5.28797778520211 5.28797778520211 Yes 1.05076793543822 0.26845971479789 C17H16ClN3O CCN(c1ccc(OC)cc1)c2nc(Cl)nc3ccccc23 FSLMXGLQAJMKIZ-UHFFFAOYSA-N 2-Chloro-N-ethyl-N-(4-methoxyphenyl)quinazolin-4-amine 513962 N, Y 0.385 0.26 0.135 8 5.62766584821429 8 6.19168928571429 5.02923125437989 5.02923125437989 Yes 1.23114030207341 1.1624580313344 C24H27NO6 COc1ccc(cc1)C2=CC(=O)c3c(O)c(OC)c(OCCN4CCCCC4)cc3O2 BWCSALUNTFWFAG-UHFFFAOYSA-N 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-(2-(piperidin-1-yl)ethoxy)-4H-chromen-4-one 514636 Y 0.438571428571429 1.01 0.438571428571429 7 5.18966709183674 7 5.09860327380953 6.88284394007861 6.88284394007861 Yes 0.740769850108107 -1.78424066626908 C24H22N4O5 COc1cc2C(=O)N(CCN(C)CC#N)c3c(cnc4cc5OCOc5cc34)c2cc1OC ZPOBDSSRIWHWEA-UHFFFAOYSA-N 2,3-Methylenedioxy-8,9-dimethoxy-5-[N-cyanomethyl-N-methylaminoethyl]dibenzo[c,h][1,6]naphthyridin-6-one 514637 Y 0.438571428571429 1.01 0.438571428571429 7 6.35613137755102 7 6.30836160714286 5.92558689804737 5.92558689804737 Yes 1.06459692781176 0.38277470909549 C25H24N4O5 CCN(CCN1C(=O)c2cc(OC)c(OC)cc2c3cnc4cc5OCOc5cc4c13)CC#N LOJRVBXMZLTTHL-UHFFFAOYSA-N 2,3-Methylenedioxy-8,9-dimethoxy-5-[N-cyanomethyl-N-ethylaminoethyl]dibenzo[c,h][1,6]naphthyridin-6-one 514638 Y 0.438571428571429 1.01 0.438571428571429 7 5.91715051020408 7 5.98466517857143 5.07207895641129 5.07207895641129 Yes 1.17992350474091 0.912586222160139 C26H26N4O5 COc1cc2C(=O)N(CCN(CC#N)C(C)C)c3c(cnc4cc5OCOc5cc34)c2cc1OC DBBXCMJULIRSCZ-UHFFFAOYSA-N 2,3-Methylenedioxy-8,9-dimethoxy-5-[N-cyanomethyl-N-isopropyl-aminoethyl]dibenzo[c,h][1,6]naphthyridin-6-one 514716 N, Y 0.438571428571429 0.724285714285714 0.438571428571429 7 6.20822767857143 7 6.22896205357143 5.42010874704314 5.42010874704314 Yes 1.14923193320974 0.808853306528289 C24H24N4O6 COc1cc2C(=O)N(CCN(C)CC(=O)N)c3c(cnc4cc5OCOc5cc34)c2cc1OC JKFCYKIUKIPBBM-UHFFFAOYSA-N 2,3-Methylenedioxy-8,9-dimethoxy-5-[N-(2-amino-2-oxoethyl)-N-methylaminoethyl]dibenzo[c,h][1,6]naphthyridin-6-ones 514963 N, Y 0.51 0.51 0.26 4 5.23936495535714 4 4.97260119047619 5.9967527267202 6.89895450744467 Yes 0.720776051662647 -1.92635331696848 C22H27N5O3S CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CC4CCCO4)n2 VELBXKDYGYBFSC-UHFFFAOYSA-N 4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-((tetrahydrofuran-2-yl)methylsulfonyl)phenyl)pyrimidin-2-amine 514965 N, Y 0.51 0.76 0.26 4 4.89481741071429 4 5.09568065476191 5.78894147305739 5.89061617785281 Yes 0.865050531372311 -0.794935523090904 C24H32N6O3S CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN4CCOCC4)n2 XIXCDPUONOFFOT-UHFFFAOYSA-N 4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(3-morpholinopropylsulfonyl)phenyl)pyrimidin-2-amine 515353 N, Y 0.343333333333333 0.176666666666667 0.676666666666667 12 5.89784760797548 12 5.83483603316326 5.25221492301131 5.25221492301131 Yes 5.218 1.11092864985386 0.582621110151953 C58H67NO22 CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)CCC(=O)O[C@H]([C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](O)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C GPBQAQZMUWCVPR-MOKQCNEGSA-N 1-(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl butanedioate 515354 N, Y 0.41 0.31 0.81 10 6.41425395780187 10 6.32532214285714 5.29130031144025 5.29130031144025 Yes 4.95 1.19541922978389 1.03402183141689 C58H69NO21 CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OCCCC(=O)O[C@H]([C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](O)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C SZANBNOYSPAYRD-MLZKNPNDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-[(4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]oxy}butanoyl)oxy]-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 515356 N, Y 0.41 0.31 0.81 10 5.84795695122981 10 5.93114357142857 5.31853223151043 5.31853223151043 Yes 5.086 1.11518428642561 0.612611339918138 C58H67NO22 CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1OCCCC(=O)O[C@H]([C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](O)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C)C(=O)O SCPPXMJDYPQIKG-NTRXMBNOSA-N (2S,3S,4S,5R,6R)-5-(4-{[(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl]oxy}-4-oxobutoxy)-3,4-dihydroxy-6-methoxyoxane-2-carboxylic acid 517636 Y 0.476666666666667 1.01 0.21 15 6.59053708333333 15 6.1975625 5.94884817639063 6.04338569481286 Yes 7.11666666666667 1.02551166067714 0.15417680518714 C28H41ClN2O7 CO[C@H]1C[C@H](C)Cc2cc(NC(=O)\C(=C\CC[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)cc(Cl)c2O BNJLLGCOAADABB-WCTXHBHRSA-N Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-20-chloro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl ester 517638 Y 0.724285714285714 1.01 0.581428571428571 7 7.89228469387755 7 7.20369955357143 5.52748074502198 5.52396885309016 Yes 6.7475 1.30408040761157 1.67973070048127 C28H42N2O6 CO[C@H]1CC\C=C(/C)\C(=O)Nc2cccc(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(/C)\[C@@H]1OC(=O)N)c2 VSRDDIXOACNXNB-DULVUOHVSA-N Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl ester 517639 N, Y 0.724285714285714 0.581428571428571 0.581428571428571 7 6.2910306122449 7 7.01860714285715 4.9143980634384 5.0653990223723 Yes 6.0875 1.38559807664868 1.95320812048485 C28H42N2O7 CO[C@H]1C[C@H](C)Cc2cc(NC(=O)\C(=C\CC[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)ccc2O SIXVFZKPBRDLQR-LRFOCFGISA-N Carbamic acid (4E,10E)-(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl ester 517652 N, Y 1.01 0.343333333333333 0.843333333333333 6 5.47842946428572 6 4.98864821428571 6.99440924712635 6.99440924712635 Yes 8.17 0.713233675357972 -2.00576103284064 C20H19NO4S COc1cc(cc(OC)c1OC)C(=O)c2csc(n2)c3ccc(C)cc3 ROYIPIXFQBIZPN-UHFFFAOYSA-N (2-p-Tolylthiazol-4-yl)-(3,4,5-trimethoxyphenyl)-methanone 517655 N, Y 1.01 0.343333333333333 0.843333333333333 6 4.8408613448732 6 4.98864821428571 6.43179567776643 6.43179567776643 Yes 7.922 0.775622930860596 -1.44314746348072 C19H16FNO4S COc1cc(cc(OC)c1OC)C(=O)c2csc(n2)c3ccc(F)cc3 LNESSNOGBADQPV-UHFFFAOYSA-N [2-(4-Fluorophenyl)-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)-methanone 517866 N, Y 0.724285714285714 0.867142857142857 0.581428571428571 7 6.59355612244898 7 6.71066964285715 4.90913928966764 5.0653990223723 Yes 6.9225 1.32480572867373 1.64527062048485 C28H40N2O7 CO[C@H]1C[C@H](C)Cc2cc(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(=O)N)\C(=C\[C@H](C)[C@H]1O)\C)\C)ccc2O FOTHSRVGKSQOSD-XJQIMXLASA-N Carbamic acid (4E,6Z,10E)-(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-aza-bicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl ester 518488 N, Y 0.385 0.51 0.135 8 4.65679603794643 8 6.39821205357143 4.60201906766875 4.60201906766875 Yes 1.39030542018431 1.79619298590268 C21H17FN4O3S CC(C)NC(=O)Oc1cc(ccc1F)c2ccnc3c(cnn23)C(=O)c4cccs4 TVWMVWLKTWDFCL-UHFFFAOYSA-N isoPropyl 2-fluoro-5-[3-(thien-2-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenylcarbamate 518856 Y 0.60375 1.01 0.0725 32 4.96800502232143 32 5.02620163690476 4.31038719001331 4.14666666666667 No 4.14666666666667 1.21210650407671 0.879534970238095 C42H68O13 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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O MEGZWYPZWAEPFB-QQIJCRMXSA-N (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate, 28-O-beta-D-Glucopyranosylbetulinic acid 3beta-O-beta-D-glucopyranoside, 28-O-beta-D-glucopyranosyl betulinic acid 3beta-O-beta-D-glucopyranoside 518857 Y 0.593333333333333 1.01 0.176666666666667 12 5.52571205357143 12 5.52571205357143 4.5617436363838 4.5617436363838 Yes 4.33 1.21131578054917 0.963968417187631 C42H70O12 CC(=C)[C@@H]1CC[C@]2(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]45C)[C@@H]12 WOWJNFXVCONMSV-NGZHEIBDSA-N (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)icosahydro-1H-cyclopenta[a]chrysen-9-yloxy)tetrahydro-2H-pyran-3,4,5-triol, 28-O-beta-D-Glucopyranosylbetulin 3beta-O-beta-D-glucopyranoside 518858 N, Y 0.593333333333333 0.676666666666667 0.176666666666667 12 5.50543080357143 12 5.50543080357143 4.79974705878741 4.79974705878741 Yes 4.89833333333333 1.14702519448229 0.705683744784021 C42H68O12 C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@@H]5[C@H]6[C@@H](CC[C@@]6(CC[C@@]45C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=C)C)C2(C)C)[C@H](O)[C@H](O)[C@H]1O JJROWVWPOGVNIM-QILLICNISA-N (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate, 28-O-beta-D-Glucopyranosylbetulinic acid 3beta-O-alpha-L-rhamnopyranoside 518861 N, Y 0.593333333333333 0.593333333333333 0.176666666666667 12 4.96591964285714 12 4.96591964285714 4.59781183177689 4.59781183177689 Yes 5.73166666666667 1.080061521556 0.36810781108025 C42H70O10 C[C@@H]1O[C@@H](OC[C@]23CC[C@H]([C@@H]2[C@H]4CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=C)C)[C@H](O)[C@H](O)[C@H]1O KGKUKFARCFUSCY-JUBDGWICSA-N (2S,3R,4R,5R,6R)-2-methyl-6-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)icosahydro-1H-cyclopenta[a]chrysen-9-yloxy)tetrahydro-2H-pyran-3,4,5-triol, 28-O-alpha-L-Rhamnopyranosylbetulin 3beta-O-alpha-L-rhamnopyranoside 518871 N, Y 0.593333333333333 0.51 0.176666666666667 12 5.50543080357143 12 5.50543080357143 4.54934375250589 4.54934375250589 Yes 4.24833333333333 1.2101593335388 0.95608705106554 C41H66O12 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@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O GTTLGHQFSHVFQY-SEFGHDMXSA-N (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-9-((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yloxy)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate, 28-O-beta-D-Glucopyranosylbetulinic acid 3beta-O-alpha-L-arabinopyranoside 519196 Y 1.01 1.01 1.01 3 6.40974702380953 3 6.82105357142857 6.46940988705966 6.46940988705966 Yes 1.05435483150825 0.35164368436891 C48H55NO12 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]3(C)[C@H]4OC(C)(C)O[C@@H]4C5=C(C)[C@H](C[C@@H]([C@@H](OC(=O)c6ccccc6)[C@H]23)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8 DFLKESBYCZDFHJ-WPLHYTSESA-N N-benzoylphenylisoserinate 519197 Y 1.01 1.01 1.01 3 5.91956845238095 3 6.330875 6.12542810537409 6.12542810537409 Yes 1.03354000587251 0.20544689462591 C45H51NO12 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](O)C4=C(C)[C@H](C[C@@H]([C@@H](OC(=O)c5ccccc5)[C@H]23)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 SDBVAHKGCRQVSJ-PKQKHKTQSA-N (1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4-(acetyloxy)-9,11,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 519253 Y 1.01 1.01 1.01 2 6.2561875 2 6.2561875 7.02522694093934 7.02522694093934 Yes 0.890531729806794 -0.76903944093934 C47H57N5O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C#N)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 HREVNLKZIVOVSZ-VJPKGXBBSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15S,17S)-7-cyano-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519255 Y 1.01 1.01 1.01 2 5.17460416666667 2 5.17460416666667 4.16243305167688 4.16243305167688 Yes 1.24316814286827 1.01217111498979 C52H62N4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)c5ccccc5)[C@@](C2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)CC=CN%10CC[C@]78[C@H]9%10)C(=O)OC)C1 OUNSKJUIBVIBNA-UJNDEMDJSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-7-phenyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519256 Y 1.01 1.01 1.01 2 5.17460416666667 2 5.17460416666667 4.16243305167688 4.16243305167688 Yes 1.24316814286827 1.01217111498979 C52H61FN4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)c5cccc(F)c5)[C@@](C2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)CC=CN%10CC[C@]78[C@H]9%10)C(=O)OC)C1 VIAOIMZUFVYCDE-ONFXADNESA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-7-(3-fluorophenyl)-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519257 Y 1.01 1.01 1.01 2 6.8376875 2 6.8376875 4.41117024987132 4.41117024987132 Yes 1.55008469695756 2.42651725012868 C49H59N5O9S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)c5nccs5)[C@@](C2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)CC=CN%10CC[C@]78[C@H]9%10)C(=O)OC)C1 PZDPIUMMUBKKPB-LUFSXPIJSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-7-(1,3-thiazol-2-yl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519260 Y 1.01 1.01 1.01 2 5.57583333333333 2 5.57583333333334 5.47700358320466 5.47700358320466 Yes 1.01804449250896 0.098829750128675 C48H58N4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C#C)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 JBYOZDVQMMALQX-WNNVIGNGSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-7-ethynyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519261 Y 1.01 1.01 1.01 2 6.6155625 2 6.6155625 7.27409622971351 7.27409622971351 Yes 0.909468653023381 -0.658533729713509 C47H60N4O9S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SC)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 AIOMIWKHARBDII-NEJRMLFWSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-7-(methylsulfanyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519262 Y 1.01 1.01 1.01 2 6.6155625 2 6.6155625 6.57826024676102 6.57826024676102 Yes 1.00567053473711 0.0373022532389804 C48H62N4O9S CCSc1ccc2[nH]c3c(CCN4C[C@H](C[C@@](O)(CC)C4)C[C@]3(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)c2c1 GVKBRRBQKHWXKV-SWSODSCOSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-7-(ethylsulfanyl)-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519263 Y 1.01 1.01 1.01 2 7.94813392857143 2 7.94813392857143 6.11436993028456 6.11436993028456 Yes 1.29991054175578 1.83376399828687 C48H60N4O11S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SCC(=O)O)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 GZZHPJQDIYRKFN-AYUYTOFDSA-N 2-{[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraen-4-yl]-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-7-yl]sulfanyl}acetic acid 519264 Y 1.01 1.01 1.01 2 6.58584374999999 2 6.58584374999999 7.28179975983869 7.28179975983869 Yes 0.90442527496058 -0.6959560098387 C48H60N4O10 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C(=O)C)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 BLWGRMVEGOVCAM-SWSODSCOSA-N methyl (1R,9R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-acetyl-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519265 Y 1.01 1.01 1.01 2 6.58584374999999 2 6.58584374999999 6.93125217427918 6.93125217427918 Yes 0.950166518892366 -0.34540842427919 C48H60N4O11 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C(=O)OC)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 XDHWPWBNOFXGCR-AYUYTOFDSA-N 7,13-dimethyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraene-7,13-dicarboxylate 519306 Y 1.01 1.01 1.01 2 7.78115624999999 2 7.78115624999999 5.89760094503426 5.89760094503426 Yes 1.31937652657759 1.88355530496573 C47H58N4O11 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C(=O)O)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 CMUANUJEZRZJSE-GBCWRELTSA-N (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraen-4-yl]-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraene-7-carboxylic acid 519307 Y 1.01 1.01 1.01 2 6.67818749999999 2 6.67818749999999 7.44835697594134 7.44835697594134 Yes 0.896598742725537 -0.77016947594135 C47H59N5O10 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C(=O)N)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 GXXSFMXWFCGFMQ-GBCWRELTSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15S,17S)-7-carbamoyl-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519308 Y 1.01 1.01 1.01 2 6.34309375 2 6.34309375 7.82507395441182 7.82507395441182 Yes 0.810611348461918 -1.48198020441182 C46H59N5O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(N)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 ZSXISHHKPLJJSA-BUCYGOEWSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15S,17S)-7-amino-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519309 Y 1.01 1.01 1.01 2 5.2740625 2 5.2740625 5.54430604859746 5.54430604859746 Yes 0.951257461938664 -0.27024354859746 C51H67N5O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)N5CCCCC5)[C@@](C2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)CC=CN%10CC[C@]78[C@H]9%10)C(=O)OC)C1 NLMGCZNVWOOUAR-MUXRMNFFSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-7-(piperidin-1-yl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519311 Y 1.01 1.01 1.01 2 6.37007291666667 2 6.37007291666667 5.62513938193079 5.62513938193079 Yes 1.13242934692939 0.74493353473588 C52H60N4O10 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)c5ccccc5)[C@@](C2)(C(=O)OC)c6cc7c(cc6OC)N(C=O)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)CC=CN%10CC[C@]78[C@H]9%10)C(=O)OC)C1 XOKYZRQEDLGCFZ-UJNDEMDJSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-7-phenyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519312 Y 1.01 1.01 1.01 2 5.008625 2 5.008625 6.99826475672839 6.99826475672839 Yes 0.715695272200801 -1.98963975672839 C47H58N4O10 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 LUBHSVZZRVRFDB-VJPKGXBBSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-7-methyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519313 Y 1.01 1.01 1.01 2 6.0115 2 6.0115 6.99826475672839 6.99826475672839 Yes 0.858998653090442 -0.98676475672839 C48H60N4O10 CCc1ccc2[nH]c3c(CCN4C[C@H](C[C@@](O)(CC)C4)C[C@]3(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)c2c1 NDLUNKQUWLXHHV-WNNVIGNGSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15S,17S)-7,17-diethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519314 Y 1.01 1.01 1.01 2 6.34853125 2 6.34853125 6.53721444492458 6.53721444492458 Yes 0.971137065104072 -0.188683194924581 C47H55N5O10 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C#N)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 RTDLKWZCJRZXEU-VJPKGXBBSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15S,17S)-7-cyano-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519315 Y 1.01 1.01 1.01 2 5.28284375 2 5.28284375 6.99826475672839 6.99826475672839 Yes 0.754879092695211 -1.71542100672839 C47H58N4O10S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SC)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)C1 AKZVHFKNBWUKAI-NEJRMLFWSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-7-(methylsulfanyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519316 Y 1.01 1.01 1.01 2 5.34725 2 5.34725 6.39228443960374 6.39228443960374 Yes 0.836516279981352 -1.04503443960374 C48H60N4O10S CCSc1ccc2[nH]c3c(CCN4C[C@H](C[C@@](O)(CC)C4)C[C@]3(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC)c2c1 QXJAARAEEZUYRC-SWSODSCOSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-7-(ethylsulfanyl)-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519318 N, Y 1.01 0.51 1.01 2 5.52735416666667 2 5.52735416666667 4.11748858674587 4.11748858674587 Yes 1.34240910453502 1.4098655799208 C51H58N4O8 CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccc(cc34)c5ccccc5)[C@@](C2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)CC=CN%10CC[C@]78[C@H]9%10)C(=O)OC IVCGLALRPFGYJD-ZAFAAJRGSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S,14S)-16-ethyl-12-(methoxycarbonyl)-6-phenyl-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519319 N, Y 1.01 0.51 1.01 2 5.52735416666667 2 5.52735416666667 4.11454053861019 4.11454053861019 Yes 1.34337093408094 1.41281362805648 C51H57FN4O8 CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccc(cc34)c5cccc(F)c5)[C@@](C2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)CC=CN%10CC[C@]78[C@H]9%10)C(=O)OC NQNORBFWXBTAEG-LYEMHPFPSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S,14S)-16-ethyl-6-(3-fluorophenyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519320 Y 1.01 1.01 1.01 2 5.49179017857143 2 5.49179017857143 6.99236866045704 6.99236866045704 Yes 0.785397687857675 -1.50057848188561 C46H53N5O8 CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccc(cc34)C#N)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC SJELVNVNXXMKSO-DOVUUNBWSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(12S,14S)-6-cyano-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519322 Y 1.01 1.01 1.01 2 5.31771875 2 5.31771875 6.88366731168195 6.88366731168195 Yes 0.7725124572734 -1.56594856168195 C46H56N4O8S CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccc(SC)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC NKVVFXOFRXFMPK-AGJHSZMPSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S,14S)-16-ethyl-12-(methoxycarbonyl)-6-(methylsulfanyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519324 Y 1.01 1.01 1.01 2 6.76403645833333 2 6.76403645833333 6.47539156137526 6.47539156137526 Yes 1.04457566684921 0.288644896958075 C47H56N4O9 CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccc(cc34)C(=O)C)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC MDHJSHFNOVHGHL-GBZQTZFASA-N methyl (1R,9R,10S,11R,12R,19R)-4-[(12S,14S)-6-acetyl-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519325 Y 1.01 1.01 1.01 2 7.33646875 2 7.33646875 5.96431055856483 5.96431055856483 Yes 1.23006149293563 1.37215819143517 C47H56N4O10 CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccc(cc34)C(=O)OC)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC COHZSXTWVHSTDO-MRRYGQKESA-N 6,12-dimethyl (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraen-4-yl]-16-ethyl-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7,15-pentaene-6,12-dicarboxylate 519326 Y 1.01 1.01 1.01 2 7.65729017857142 2 7.65729017857142 4.65208333333333 4.65208333333333 Yes 1.64599161921822 3.00520684523809 C46H54N4O10 CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccc(cc34)C(=O)O)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC XGTFGFJQKPCSMA-UKECJIQXSA-N (12S,14S)-12-[(1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraen-4-yl]-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7,15-pentaene-6-carboxylic acid 519327 Y 1.01 1.01 1.01 2 5.008625 2 5.008625 5.7638917216421 5.7638917216421 Yes 0.868965837993409 -0.7552667216421 C46H55N5O9 CCC1=C[C@H]2CN(C1)Cc3c([nH]c4ccc(cc34)C(=O)N)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CC=CN9CC[C@]67[C@H]89)C(=O)OC JWTOCWGIAXHJSI-UKECJIQXSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(12S,14S)-6-carbamoyl-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4(9),5,7,15-pentaen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 519328 N, Y 1.01 0.51 1.01 2 6.71503125 2 6.71503125 5.64953984616682 5.64953984616682 Yes 1.18859790936002 1.06549140383318 C46H59N5O8 CCC1=C[C@H](C[C@](C(=O)OC)(c2cc3c(cc2OC)N(C)[C@H]4[C@](O)([C@H](OC(=O)C)[C@]5(CC)CC=CN6CC[C@]34[C@H]56)C(=O)OC)c7[nH]c8ccc(N)cc8c7CC)CNC1 JBNPASFUSQQDKY-AGJHSZMPSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(2S)-2-(5-amino-3-ethyl-1H-indol-2-yl)-3-[(3S)-5-ethyl-1,2,3,6-tetrahydropyridin-3-yl]-1-methoxy-1-oxopropan-2-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,14-tetraene-10-carboxylate 520489 N, Y 0.867142857142857 0.867142857142857 0.724285714285714 7 7.11399149381921 7 7.11399149381921 6.41963095740802 6.41963095740802 Yes 1.10816206430214 0.694360536411192 C36H42BN3O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc3cccc4ccccc34)C(C)C)B(O)O)cc1 NEQVXEHEONHDAU-HSRBSRBISA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(2-(naphthalen-1-yl)acetamido)propanamido)-3-methylbutanamido)ethylboronic acid 520490 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.72831348557816 3 5.72831348557816 6.03709390642435 6.03709390642435 Yes 0.94885280473812 -0.30878042084619 C35H40BN3O6 COc1ccc(C[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc4ccccc4)B(O)O)cc1 KIVAQCISNDYDKL-PHDGFQFKSA-N (R)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(2-(naphthalen-1-yl)acetamido)propanamido)-3-methylbutanamido)-2-phenylethylboronic acid 520491 N, Y 1.01 0.676666666666667 0.676666666666667 3 7.19476623747602 3 7.19476623747602 6.04395940955612 6.04395940955612 Yes 1.1904061145911 1.1508068279199 C32H42BN3O6 COc1ccc(C[C@H](NC(=O)Cc2cccc3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)cc1 LKIGFXSXLFNEFM-XEVVZDEMSA-N (R)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(2-(naphthalen-1-yl)acetamido)propanamido)-3-methylbutanamido)-3-methylbutylboronic acid 520554 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.47572294901656 3 5.47572294901656 5.28216258496305 5.28216258496305 Yes 1.03664415112941 0.193560364053513 C24H35BClN3O6 Cl.COc1ccc(C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)B(O)O)cc1 AXVXUOOVNMPSQF-SGIIKHNDSA-N (R)-1-((S)-2-((S)-2-amino-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid hydrochloride 520555 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.15028574663561 3 5.15028574663561 5.60341025338196 5.60341025338196 Yes 0.91913415469216 -0.453124506746351 C23H33BClN3O5 Cl.COc1ccc(C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)B(O)O)cc1 BMJZCLAXYULFIA-OCIDDWSYSA-N (R)-1-((S)-2-((S)-2-amino-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-phenylethylboronic acid hydrochloride 520556 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.68999147472395 3 6.68999147472395 6.00897770656683 6.00897770656683 Yes 1.11333271671367 0.681013768157117 C20H35BClN3O5 Cl.COc1ccc(C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)cc1 BGKOQCURHFZZDH-UVJOBNTFSA-N (R)-1-((S)-2-((S)-2-amino-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-3-methylbutylboronic acid hydrochloride 520664 N, Y 0.299017341040462 0.969537572254335 0.697861271676301 173 5.41911054053124 173 5.42410119966196 5.18587851159953 5.17220674466035 Yes 1.04870154412556 0.251894455001611 C40H57N5O7 CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4 BLMPQMFVWMYDKT-NZTKNTHTSA-N Carfilzomib, SID124955654, SID144206630, SID170466878, carfilzomib CARFILZOMIB 520994 N, Y 0.0933333333333333 0.176666666666667 0.0377777777777778 36 6.06835235615079 36 6.28315699404762 4.08827400560893 4.08827400560893 No 1.53687276964005 2.19488298843869 C20H22N4O7S2 CC(CS(=O)(=O)N)NC(=O)c1[nH]c2ccc(cc2c1S(=O)(=O)c3cc(C)cc(C)c3)[N+](=O)[O-] WSDDLOFMSFDUOC-UHFFFAOYSA-N 3-[(3,5-Dimethylphenyl)sulfonyl]-5-nitro-N-(1-sulfamoylpropan-2-yl)-1H-indole-2-carboxamide 521587 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 4.42176413690476 3 4.99577157738095 5.20140044934723 4.7799921039815 Yes 1.04514222381659 0.21577947339945 C25H24N3O3PS CP(=O)(Cc1ccc(cc1)C(=O)Nc2cc(ccc2N)c3cccs3)OCc4cccnc4 YUGYFUOJZVHTHY-UHFFFAOYSA-N pyridin-3-ylmethyl 4-(2-amino-5-(thiophen-2-yl)phenylcarbamoyl)benzyl(methyl)phosphinate 521971 N, Y 0.0933333333333333 0.398888888888889 0.0377777777777778 36 5.86354965984909 36 5.57399214616402 4.3859610597035 4.3859610597035 No 1.27087132564301 1.18803108646052 C20H20N4O6S Cc1cc(C)cc(c1)S(=O)(=O)c2c([nH]c3ccc(cc23)[N+](=O)[O-])C(=O)NCCC(=O)N YWGLKPMNDYPLCU-UHFFFAOYSA-N N-(3-Amino-3-oxopropyl)-3-[(3,5-dimethylphenyl)sulfonyl]-5-nitro-1H-indole-2-carboxamide 522072 N, Y 0.0933333333333333 0.621111111111111 0.0377777777777778 36 4.29788244047619 36 5.11225446428571 3.90806094077139 3.90806094077139 No 1.30813069237263 1.20419352351432 C19H20BrN3O5S2 Cc1cc(C)cc(c1)S(=O)(=O)c2c([nH]c3ccc(Br)cc23)C(=O)NCCS(=O)(=O)N ZRYHQJAOERFYMX-UHFFFAOYSA-N 5-Bromo-3-[(3,5-dimethylphenyl)sulfonyl]-N-(2-sulfamoylethyl)-1H-indole-2-carboxamide 522225 N, Y 0.828181818181818 0.464545454545455 1.01 11 7.82969068846165 11 7.83624988349432 6.08143745741458 6.08143745741458 Yes 7.447 1.28855224416396 1.75481242607974 C25H33BN2O4 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]2CCCc3ccccc23)B(O)O HLDAUCRRBXUURL-VABKMULXSA-N [(1R)-1-[[(2S)-3-phenyl-2-[((S)-(-)-1,2,3,4-tetrahedro-naphthoic-1-carbonyl)amino]-1-oxopropyl]amino]-3-methylbutyl]boronic Acid 522226 N, Y 0.828181818181818 0.373636363636364 1.01 11 7.71706959347774 11 7.83624988349432 6.6277836761174 6.6277836761174 Yes 7.58 1.18233338117711 1.20846620737692 C25H33BN2O4 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cccc3CCCCc23)B(O)O MZHTUAPXZCUHOQ-GOTSBHOMSA-N [(1R)-1-[[(2S)-3-phenyl-2-[(5,6,7,8-tetrahedro-naphthoic-1-carbonyl)amino]-1-oxopropyl]amino]-3-methylbutyl]boronic Acid 522227 N, Y 0.343333333333333 0.454444444444444 0.51 18 6.33447799696327 18 6.34496146695006 5.30973373823949 5.33086164778357 Yes 1.19023187735291 1.01409981916649 C19H25BN4O4 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O GXJABQQUPOEUTA-DOTOQJQBSA-N SID50125757, [(1S)-1-[[(2S)-3-Phenyl-2-[(pyrazin-2-carbonyl)amino]-1-oxo-propyl]amino]-3-methylbutyl]-boronic acid, [(1S)-1-[[(2S)-3-Phenyl-2-[(pyrazin-2-carbonyl)amino]-1-oxopropyl]amino]-3-methylbutyl]boronic Acid 523530 Y 0.343333333333333 1.01 0.676666666666667 3 6.4595625 3 6.4595625 7.25814357194629 7.25814357194629 Yes 0.889974472944719 -0.79858107194629 C49H78N6O12 CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@@H](OC(=O)C[C@@H]1O)C(C)C XQZOGOCTPKFYKC-VSZULPIASA-N Didemnin A, didemnin A DIDEMNIN A 522993 Y 1.01 1.01 1.01 1 7.727875 1 7.727875 6.05923937316366 6.05923937316366 Yes 1.27538697913582 1.66863562683634 C40H52O17 C[C@@H]1CO[C@@]2(C[C@@H]1OC(=O)\C=C\c3ccccc3)O[C@H]4C[C@H](CC[C@H]4[C@@]25CO5)C(=O)O[C@@H]6O[C@H](C)[C@@H](O)[C@H](OC(=O)C)[C@H]6O[C@@H]7O[C@H](C)[C@@H](O)[C@H](OC(=O)C)[C@H]7O VOTNXJVGRXZYOA-XFJWYURVSA-N phyllanthoside PHYLLANTHOSIDE 523099 Y 0.688571428571429 1.01 0.51 28 5.89828302559097 28 5.62185267857143 7.96534450402539 7.96534450402539 Yes 8.43256239436242 0.705789018382112 -2.34349182545396 C18H20O5 COc1ccc(cc1O)C(=C)c2cc(OC)c(OC)c(OC)c2 CNGKIRSNRQSORA-UHFFFAOYSA-N 2-methoxy-5-(1-(3,4,5-trimethoxyphenyl)vinyl)phenol, Isocombretastatin A-4, isocombretastatin A-4 523915 N, Y 0.61 0.81 0.21 5 6.78165625 5 6.23928125 5.99202427747771 5.99202427747771 Yes 1.04126434758478 0.24725697252229 C25H29N5O3 CN(C)CCNc1ccc2c(c1)C(=O)N(CCN(C)C)c3c2cnc4cc5OCOc5cc34 APIQRTRDOJMIQH-UHFFFAOYSA-N 5-(2-(Dimethylamino)ethyl)-8-(2-(dimethylamino)ethylamino)-2,3-methylenedioxy-5Hdibenzo[c,h][1,6]naphthyridin-6-one 559404 N, Y 0.152857142857143 0.438571428571429 0.152857142857143 7 4.96139764030612 7 6.47572321428571 4.1110549031218 4.30704948765417 Yes 1.50351725301692 2.16867372663154 C24H26N6O3 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)Cc4c[nH]c5ccccc45 MCTCPEGIVXCTFR-UHFFFAOYSA-N 4-Amino-2-[4-(2-1H-indol-3-yl-acetyl)-piperazin-1-yl]-6,7-dimethoxy-quinazolin-1-ium 559625 Y 1.01 1.01 1.01 3 6.66227455357143 3 6.66227455357143 5.96574393941464 5.34557650889426 Yes 1.24631544277523 1.31669804467717 C27H31N3O5 COc1cc(Nc2cc(ccc2C(=O)N)n3c(C)cc4C(=O)CC(C)(C)Cc34)cc(OC)c1OC ONWOLFRMYZHLEQ-UHFFFAOYSA-N 2-[(3,4,5-Trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide 557850 Y 1.01 1.01 1.01 3 7.65338392857143 3 7.65338392857143 6.77508812580782 7.07126019899675 Yes 1.08232248753302 0.58212372957468 C27H31N3O5 COc1cc(Nc2cc(ccc2C(=O)N)n3cc(C)c4C(=O)CC(C)(C)Cc34)cc(OC)c1OC VLNRMTGHMZAMRZ-UHFFFAOYSA-N 2-[(3,4,5-Trimethoxyphenyl)amino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide 554432 N, Y 1.01 0.676666666666667 1.01 3 7.08493601190476 3 7.08493601190476 4.94823730153473 5.37101574641922 Yes 1.31910542556651 1.71392026548554 C20H26N4O4S CC(Nc1cc(ccc1C(=O)N)n2nc(C)c3C(=O)CC(C)(C)Cc23)S(=O)(=O)C UCDDYZJDRLSFOT-UHFFFAOYSA-N 2-{[2-(Methylsulfonyl)ethyl]amino}-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)benzamide 559669 N, Y 1.01 0.343333333333333 1.01 3 5.6774375 3 5.6774375 4.66436459866268 3.57518762958379 Yes 1.58801106074003 2.10224987041621 C22H27F3N4O4 COCC(COC)Nc1cc(ccc1C(=O)N)n2nc(c3C(=O)CC(C)(C)Cc23)C(F)(F)F GBFSDLLZBRPCDE-UHFFFAOYSA-N 4-[6,6-Dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-methoxy-1-(methoxymethyl)ethyl]amino}benzamide 554449 Y 1.01 1.01 0.843333333333333 6 5.90900000000001 6 5.90900000000001 8.74262962513816 8.74262962513816 Yes 0.675883601772348 -2.83362962513815 C42H59NO15 COc1cccc(c1)C(=O)O[C@H]2[C@@H](\C(=C(\O)/C(=O)C3=C(C)[C@H](C[C@]2(O)C3(C)C)OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C FCRNYHAVMDPQGT-YNQWFWDDSA-N (1S,2S,3R,9S,E)-3-((2R,3S)-3-acetoxy-2-(2-hydroxyethyl)oxetan-3-yl)-9-((2R,3S)-3-(tert-butoxycarbonyl)-2-hydroxy-5-methylhexanoyloxy)-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxobicyclo[5.3.1]undeca-4,7-dien-2-yl 3-methoxybenzoate 561507 Y 1.01 1.01 0.843333333333333 6 7.62457142857144 6 7.62457142857144 7.44311709855511 7.44311709855511 Yes 1.02437880898737 0.18145433001633 C41H56ClNO14 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(Cl)c3)[C@@H](\C(=C(\O)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C FUHWHDPDFQKGKS-DXCKHJQISA-N (1S,2S,3R,9S,E)-3-((2R,3S)-3-acetoxy-2-(2-hydroxyethyl)oxetan-3-yl)-9-((2R,3S)-3-(tert-butoxycarbonyl)-2-hydroxy-5-methylhexanoyloxy)-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxobicyclo[5.3.1]undeca-4,7-dien-2-yl 3-chlorobenzoate 557911 Y 1.01 1.01 0.843333333333333 6 8.080125 6 8.080125 7.76742493155794 7.76742493155794 Yes 1.04025788098339 0.31270006844206 C41H56FNO14 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(F)c3)[C@@H](\C(=C(\O)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C MZQBHOQXRYUCRF-DXCKHJQISA-N (1S,2S,3R,9S,E)-3-((2R,3S)-3-acetoxy-2-(2-hydroxyethyl)oxetan-3-yl)-9-((2R,3S)-3-(tert-butoxycarbonyl)-2-hydroxy-5-methylhexanoyloxy)-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxobicyclo[5.3.1]undeca-4,7-dien-2-yl 3-fluorobenzoate 564975 Y 1.01 1.01 0.843333333333333 6 5.93475 6 5.93475 8.57640322568596 8.57640322568596 Yes 0.691985887770024 -2.64165322568596 C42H57NO15 COc1cccc(c1)C(=O)O[C@H]2[C@@H](\C(=C(\O)/C(=O)C3=C(C)[C@H](C[C@]2(O)C3(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C FWAIRIOMGLEUAA-YNQWFWDDSA-N (1S,2S,3R,9S,E)-3-((2R,3S)-3-acetoxy-2-(2-hydroxyethyl)oxetan-3-yl)-9-((2R,3S)-3-(tert-butoxycarbonyl)-2-hydroxy-5-methylhex-4-enoyloxy)-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxobicyclo[5.3.1]undeca-4,7-dien-2-yl 3-methoxybenzoate 561508 Y 1.01 1.01 0.867142857142857 7 7.62457142857144 7 7.62457142857144 7.37683363165209 7.37683363165209 Yes 1.03358321595547 0.24773779691935 C41H54ClNO14 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(Cl)c3)[C@@H](\C(=C(\O)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C)C JLKBDTLORNIUAH-DXCKHJQISA-N (1S,2S,3R,9S,E)-3-((2R,3S)-3-acetoxy-2-(2-hydroxyethyl)oxetan-3-yl)-9-((2R,3S)-3-(tert-butoxycarbonyl)-2-hydroxy-5-methylhex-4-enoyloxy)-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxobicyclo[5.3.1]undeca-4,7-dien-2-yl 3-chlorobenzoate 566814 Y 1.01 1.01 0.76 12 8.0746875 12 8.0746875 7.94049815252275 7.94049815252275 Yes 8.22666666666667 1.01689936133725 0.13418934747725 C41H54FNO14 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(F)c3)[C@@H](\C(=C(\O)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@@H]4CCO)OC(=O)C)C FOQHVMUPEZXYNC-DXCKHJQISA-N (1S,2S,3R,9S,E)-3-((2R,3S)-3-acetoxy-2-(2-hydroxyethyl)oxetan-3-yl)-9-((2R,3S)-3-(tert-butoxycarbonyl)-2-hydroxy-5-methylhex-4-enoyloxy)-1,5-dihydroxy-4,8,11,11-tetramethyl-6-oxobicyclo[5.3.1]undeca-4,7-dien-2-yl 3-fluorobenzoate, SB-CST-10204 563215 N, Y 1.01 0.676666666666667 1.01 3 7.40704017857143 3 7.40704017857143 5.10027704570366 5.13742909140732 Yes 1.44177954513478 2.26961108716411 C25H27N3O5 COc1cc(Nc2cc(ccc2C(=O)N)n3cc(C)c4C(=O)CCCc34)cc(OC)c1OC MDIJBAINBMQUIN-UHFFFAOYSA-N 4-(3-Methyl-4-oxo-4,5,6,7-tetrahydroindol-1-yl)-2-(3,4,5-trimethoxyphenylamino)benzamide 557961 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 4.55497544642857 3 5.63468973214286 4.91861097599759 4.91861097599759 Yes 1.1455855646319 0.71607875614527 C21H15NO3 CC1=C(C(=O)Nc2cc3OCOc3cc12)c4cccc5ccccc45 APOMTKVMDURUAO-UHFFFAOYSA-N 4-Methyl-6,7-methylenedioxy-3-(1-naphthyl)quinolin-2-one 554532 N, Y 1.01 0.41 1.01 5 5.01159375 5 5.01159375 5.82298468915001 5.82298468915001 Yes 5.22 0.860657208894628 -0.811390939150008 C38H42O10 C\C(=C/Cc1c2O[C@](C)(CC\C=C(/C)\C=O)C=Cc2c(O)c3C(=O)C4=C[C@@H]5C[C@H]6C(C)(C)O[C@@](C\C=C(\C)/C(=O)O)(C5=O)[C@@]46Oc13)\CO XRBAWHATHDIBFU-XOSCNRPVSA-N 34-Hydroxy-39-formyl-gambogic acid 554541 N, Y 0.61 0.585 0.61 40 5.04441569196429 40 6.08643978174604 3.8415104179004 3.8415104179004 Yes 1.58438716016098 2.24492936384564 C21H24O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]28CO8 VPQYMIGPMNLYEE-XESGGTJHSA-N (14S)-14,21-Epoxytriptolide, (14S)-14,21-epoxytriptolide 554542 Y 0.343333333333333 1.01 0.676666666666667 3 5.33572767857143 3 5.33572767857143 5.54136445913383 5.54136445913383 Yes 6.62 0.962890587313121 -0.205636780562401 C21H25ClO6 CC(C)[C@]1(O)[C@H](Cl)[C@@H]2O[C@@]23[C@@]4(C)CCC5=C(COC5=O)[C@@H]4C[C@@H]6O[C@]36[C@]17CO7 HOYGMMCRBZAMJV-PDOWTACFSA-N (12R,13R,14S)-12beta-Chloro-13alpha-hydroxy-14,21-epoxytriptolide 556279 N, Y 0.61 0.21 0.81 5 5.81224553571429 5 4.98802678571428 5.05086192873066 5.05086192873066 Yes 5.4375 0.987559520750517 -0.0628351430163798 C21H24O7 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5(O)C[C@@H]7O[C@]47[C@]28CO8 DZHQMLUIRXMDSJ-MHTMOWOOSA-N (1S,2S,4S,5S,7S,8S,9S,11S,13R)-13-hydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaspiro[heptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icosane-8,2'-oxiran]-14(18)-en-17-one, (5R,14S)-5alpha-Hydroxy-14,21-epoxytriptolide 565076 Y 1.01 1.01 1.01 5 6.3607375 5 6.3607375 5.53613547017095 5.53613547017095 Yes 5.118 1.14894903390137 0.82460202982905 C51H78O18 C\C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)\C(=C/C)\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C WGPUVZRQQKVFDP-NFNBLRENSA-N 3beta-O-[alpha-L-arabinopyranosyl(1->3)-beta-D-glucuronopyranosyl]-21beta,22alpha-diangeloyloxyolean-12-ene-16alpha,23,28-triol GORDONOSIDE A 559779 N, Y 1.01 0.61 1.01 5 5.97509375 5 5.97509375 5.44681323869889 5.44681323869889 Yes 5.962 1.0969889159312 0.52828051130111 C51H78O17 C\C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)\C(=C/C)\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C QVFHHHDKLVZEKJ-SAWIQVRLSA-N 3beta-O-[alpha-L-arabinopyranosyl(1->3)-beta-D-glucuronopyranosyl]-21beta,22alpha-diangeloyloxyolean-12-ene-16alpha,28-diol GORDONOSIDE C 565077 N, Y 1.01 0.81 1.01 5 6.3607375 5 6.3607375 5.53613547017095 5.53613547017095 Yes 5.446 1.14894903390137 0.82460202982905 C51H76O18 C\C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)\C(=C/C)\C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C AAUXQVKOIMPXKC-NFNBLRENSA-N 3beta-O-[alpha-L-arabinopyranosyl(1->3)-beta-D-glucuronopyranosyl]-21beta,22alpha-diangeloyloxy-23-oxoolean-12-ene-16alpha,28-diol GORDONOSIDE E 556301 Y 0.21 1.01 1.01 5 7.23512342081203 5 7.23512342081203 5.99007298874561 5.99007298874561 Yes 5.318 1.20785229736026 1.24505043206642 C52H78O19 COC(=O)[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@H]5CC(C)(C)[C@@H](OC(=O)\C(=C/C)\C)[C@H](OC(=O)\C(=C/C)\C)[C@]5(CO)[C@H](O)C[C@@]34C)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)O KUGYOOSOCMQUAK-FWHPVURHSA-N 3beta-O-[alpha-L-arabinopyranosyl(1->3)-beta-Dglucuronopyranosyl]-21beta,22alpha-diangeloyloxy-23-methoxycarbonylolean-12-ene-16alpha,28-diol GORDONOSIDE F 554571 N, Y 0.51 0.343333333333333 0.0933333333333333 12 5.11176782570423 12 5.11176782570422 4.8955897797578 4.8955897797578 Yes 1.04415771248651 0.216178045946425 C20H26O5 CO[C@@]12CC[C@@]3(C)[C@@](CC[C@@H]4[C@@]5(C)CCC[C@@]34OC5=O)(C1)C(=O)C2=O LDBFZESXQXQQHB-DFEQRXOXSA-N 13-methoxy-15-oxozopatlin 559807 N, Y 1.01 0.343333333333333 1.01 3 5.901 3 5.901 5.66174702374092 5.66174702374092 Yes 5.90556625709882 1.04225780050854 0.239252976259079 C23H30O14 COc1c(O)c2C(=O)C=C(C)Oc2cc1O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O SBMOEJYIIKODKJ-JVBHFNPYSA-N 5-Hydroxy-6-methoxy-2-methylchromone-7-O-rutinoside 561647 Y 1.01 1.01 1.01 7 6.1669375 7 6.1669375 6.90375927499093 6.90375927499093 Yes 9.166 0.893272383111606 -0.736821774990929 C41H53F2NO16 COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F CQBPYWJQFOANQU-VLWLWODSSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate, SB-T-12841-1 563331 Y 1.01 1.01 1.01 7 6.1669375 7 6.1669375 7.8972908300939 7.8972908300939 Yes 9.25 0.780892793829992 -1.7303533300939 C40H50F3NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C VCWZPUMNALVEOJ-CWRKUANCSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, SB-T-12841-2 559808 Y 1.01 1.01 1.01 7 6.38954017857144 7 6.38954017857144 8.88586525791042 8.88586525791042 Yes 8.864 0.719067867125637 -2.49632507933898 C40H50ClF2NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C AMDOBHSHICFEKU-CWRKUANCSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-chlorobenzoate, SB-T-12841-3 559809 N, Y 1.01 0.724285714285714 1.01 7 6.41589732142858 7 6.41589732142858 8.7196588729278 8.7196588729278 Yes 9.212 0.73579682587678 -2.30376155149922 C40H50F2N4O15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)N=[N+]=[N-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C NOFBJAXZGYLKEE-CWRKUANCSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-azidobenzoate, SB-T-12841-1 559810 Y 1.01 1.01 1.01 7 6.38954017857144 7 6.38954017857144 9.19769076004575 9.19769076004575 Yes 9.038 0.694689606909513 -2.80815058147431 C42H55F2NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C XTPBNGSYKJYAET-PTWYEWALSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate, SB-T-12842-1 559811 Y 1.01 1.01 1.01 7 5.99635714285715 7 5.99635714285714 8.02512734761814 8.02512734761814 Yes 8.99 0.747197755638963 -2.028770204761 C41H52F3NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C MMHIVGWXAPTIGP-LUYAOLPVSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, SB-T-12842-2 566918 Y 1.01 1.01 1.01 7 5.90900000000001 7 5.90900000000001 8.78001097174882 8.78001097174882 Yes 9.18 0.673005992704704 -2.87101097174881 C41H52ClF2NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C BRZKEQIMWQQPRW-LUYAOLPVSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-chlorobenzoate 558044 N, Y 1.01 0.867142857142857 1.01 7 5.98807142857143 7 5.98807142857143 8.97864344209274 8.97864344209274 Yes 9.388 0.666923847370838 -2.99057201352131 C41H52F2N4O15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)N=[N+]=[N-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C FXZSYHYALWHKAF-LUYAOLPVSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-azidobenzoate, SB-T-12842-4 566919 Y 1.01 1.01 1.01 7 6.1669375 7 6.1669375 7.76765911657629 7.76765911657629 Yes 9.168 0.793924837257556 -1.60072161657629 C42H56F2N2O16 COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)N(C)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)OC(=O)C GMDMZVXELIGXRL-JVMXIBBVSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate 554588 Y 1.01 1.01 1.01 7 6.1669375 7 6.1669375 8.31332159752765 8.31332159752765 Yes 9.198 0.74181389804937 -2.14638409752765 C41H53F3N2O15 CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C QJRAXRSTXAKXKF-WBWHQISFSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, SB-T-12843-2 558045 Y 1.01 1.01 1.01 7 5.90900000000001 7 5.90900000000001 8.9676518447647 8.9676518447647 Yes 9.192 0.658923885793991 -3.05865184476469 C41H53ClF2N2O15 CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C JLXSFUBXSBNFRQ-WBWHQISFSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-chlorobenzoate, SB-T-12843-3 556325 N, Y 1.01 0.867142857142857 1.01 7 5.98807142857143 7 5.98807142857143 8.55102752600977 8.55102752600977 Yes 9.27 0.700275073417485 -2.56295609743834 C41H53F2N5O15 CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)N=[N+]=[N-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C SSPHCIOOAIJZGF-WBWHQISFSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-azidobenzoate, SB-T-12843-4 554589 Y 1.01 1.01 1.01 7 6.38954017857144 7 6.38954017857144 8.12250881024395 8.12250881024395 Yes 9.102 0.78664613703011 -1.73296863167251 C41H53F2NO17 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C OZYFSAZGDBAKIC-WBWHQISFSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate, SB-T-12844-1 556326 Y 1.01 1.01 1.01 7 5.99635714285715 7 5.99635714285714 7.81342021760783 7.81342021760783 Yes 9.086 0.767443318784279 -1.81706307475069 C40H50F3NO16 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C ZYLYVEOMVBEVDR-HZAZPHNZSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, SB-T-12844-2 556327 Y 1.01 1.01 1.01 7 5.99635714285715 7 5.99635714285714 8.58398613597912 8.58398613597912 Yes 9.39 0.698551587557192 -2.58762899312198 C40H50ClF2NO16 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C UDATVCJEHBXOHB-HZAZPHNZSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-chlorobenzoate, SB-T-12844-3 565103 N, Y 1.01 0.867142857142857 1.01 7 5.98807142857143 7 5.98807142857143 8.34250129017816 8.34250129017816 Yes 9.176 0.717778903507194 -2.35442986160673 C40H50F2N4O16 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(c4)N=[N+]=[N-])[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)F)C(=C1C5(C)C)C KSBHOCBUJBUMNR-HZAZPHNZSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-azidobenzoate, SB-T-12844-4 559812 N, Y 1.01 0.724285714285714 1.01 7 6.38954017857144 7 6.38954017857144 9.05057135288883 9.05057135288883 Yes 9.058 0.705981968368436 -2.66103117431739 C41H52F3NO16 COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F JSUFDARDIYJUTD-SPDUMSMVSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate, SB-T-12821-1 554590 N, Y 1.01 0.724285714285714 1.01 7 6.38954017857144 7 6.38954017857144 8.60966632899775 8.60966632899775 Yes 8.962 0.742135633880627 -2.22012615042631 C40H49F4NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C ADKUPLGUXBIXDZ-DKQTWGCLSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, SB-T-12821-2 559813 Y 1.01 1.01 1.01 7 5.90900000000001 7 5.90900000000001 8.72508151420636 8.72508151420636 Yes 9.028 0.67724295645592 -2.81608151420635 C40H49ClF3NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C UVXUQERHLNMTBY-DKQTWGCLSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-chlorobenzoate, SB-T-12821-3 563332 Y 1.01 1.01 1.01 7 5.51806250000001 7 5.5180625 8.93286451048757 8.93286451048757 Yes 9.264 0.617725981796943 -3.41480201048757 C42H54F3NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C UEIMDOUXORUOTJ-ZAPVIHSCSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate, SB-T-12822-1 565104 N, Y 1.01 0.724285714285714 1.01 7 5.8385 7 5.8385 9.10336190499802 9.10336190499802 Yes 8.94 0.641356463791084 -3.26486190499802 C41H51F4NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C MMEBOBNTBOXGSU-NTOLQMFISA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, SB-T-12822-2 561648 Y 1.01 1.01 1.01 7 5.5845 7 5.5845 8.357973050204 8.357973050204 Yes 9.01 0.668164394220402 -2.773473050204 C41H51ClF3NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C DDZUVGVPTZCJLF-NTOLQMFISA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-(propanoyloxy)-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-chlorobenzoate, SB-T-12822-3 556328 Y 1.01 1.01 1.01 7 6.38954017857144 7 6.38954017857144 8.09876408176299 8.09876408176299 Yes 9.156 0.788952501155031 -1.70922390319155 C42H55F3N2O16 COc1cccc(c1)C(=O)O[C@H]2[C@H]3[C@@](C)([C@@H](O)C[C@H]4OC[C@@]34OC(=O)C)C(=O)[C@H](OC(=O)N(C)C)C5=C(C)[C@H](C[C@]2(O)C5(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F OQQUSTHPRLGURJ-DXEPEHEDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate, SB-T-12823-1 565105 N, Y 1.01 0.581428571428571 1.01 7 5.8385 7 5.8385 9.34932420658532 9.34932420658532 Yes 9.122 0.624483638709157 -3.51082420658532 C41H52F4N2O15 CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C OOOJPSFBMKYNLF-BRKAOKFASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, SB-T-12823-2 558046 Y 1.01 1.01 1.01 7 5.51806250000001 7 5.5180625 8.9099446563709 8.9099446563709 Yes 9.398 0.619315014044942 -3.3918821563709 C41H52ClF3N2O15 CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C NBMWIIGMEPTCNF-BRKAOKFASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-chlorobenzoate, SB-T-12823-3 554591 Y 1.01 1.01 1.01 7 5.8385 7 5.8385 8.20236836586355 8.20236836586355 Yes 9.258 0.711806607503578 -2.36386836586355 C41H52F3NO17 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C OAUQIKZSWUJXRD-BRKAOKFASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-methoxybenzoate, SB-T-12824-1 563334 N, Y 1.01 0.724285714285714 1.01 7 5.99635714285715 7 5.99635714285714 8.73519745530199 8.73519745530199 Yes 9.034 0.686459255619636 -2.73884031244485 C40H49F4NO16 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(F)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C XNAOIDWZPZWNJQ-ALNQWSAGSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-fluorobenzoate, SB-T-12824-2 554592 N, Y 1.01 0.724285714285714 1.01 7 5.99128125000001 7 5.99128125000001 9.35230185761153 9.35230185761153 Yes 9.046 0.640621030118259 -3.36102060761152 C40H49ClF3NO16 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(Cl)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(=C1C5(C)C)C KHOBDXZZGXEIBE-ALNQWSAGSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-2-hydroxybutanoyl]oxy}-1,9-dihydroxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl 3-chlorobenzoate, SB-T-12824-3 559815 Y 1.01 1.01 0.676666666666667 6 8.080125 6 8.080125 7.70356065734869 7.70356065734869 Yes 7.92333333333333 1.04888185598852 0.376564342651311 C41H56FNO14 CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(F)c3)[C@@H](\C(=C(\O)/C(=O)C(=C1C)C2(C)C)\C)[C@@]4(CO[C@H]4CCO)OC(=O)C MZQBHOQXRYUCRF-FJOWGOIBSA-N SB-CST-10104 563335 Y 1.01 1.01 1.01 4 6.16693750000001 4 6.16693750000001 8.65185046370477 8.65185046370477 Yes 9.3325 0.712788267188716 -2.48491296370476 C41H51F2NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(F)F)C(=C1C5(C)C)C DSEBQERHVHCNBY-LIODXSEDSA-N SB-T-12851 554593 N, Y 1.01 0.76 1.01 4 5.90900000000001 4 5.90900000000001 9.05710833333333 9.05710833333333 Yes 8.86 0.652415736074705 -3.14810833333332 C43H53F2NO15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(F)F)C(=C([C@@H](OC(=O)C6CC6)C3=O)C5(C)C)C BOKCJJLSGVNVJN-PSCMRTGSSA-N SB-T-12852 559816 Y 1.01 1.01 1.01 4 5.90900000000001 4 5.90900000000001 8.94598333333333 8.94598333333333 Yes 9.375 0.660519898129329 -3.03698333333332 C42H53F2NO15 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(F)F)C(=C1C5(C)C)C DJCVFWSTUCMACN-QFFYPIIRSA-N SB-T-12853 554594 N, Y 1.01 0.933076923076923 0.586923076923077 26 6.38954017857144 26 6.38954017857144 8.88474042935689 8.92222222222222 Yes 8.92222222222222 0.716137753513611 -2.53268204365078 C42H54F2N2O15 CN(C)C(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(F)F)C(=C1C5(C)C)C MEDIGGWPHCDUMJ-BNDYILMLSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-5,5-difluoro-2-hydroxypent-4-enoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, SB-T-12854 554595 Y 1.01 1.01 1.01 2 5.51806250000001 2 5.51806250000001 9.08937660291535 9.08937660291535 Yes 0.60708921426252 -3.57131410291534 C44H55F2NO16 COc1cccc(c1)C(=O)O[C@H]2[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C5CC5)C6=C(C)[C@H](C[C@]2(O)C6(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(F)F)OC(=O)C WFRCYRWUOIEKCW-LOBMMKQISA-N SB-T-12852-1 565106 Y 1.01 1.01 1.01 2 5.51806250000001 2 5.51806250000001 9.08937660291535 9.08937660291535 Yes 0.60708921426252 -3.57131410291534 C43H55F2NO16 CCC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(F)F)C(=C1C5(C)C)C JPQHDYSBPCMTRY-ZQXHHGHLSA-N SB-T-12853-1 556331 Y 1.01 1.01 1.01 2 5.90900000000001 2 5.90900000000001 8.39113317491869 8.39113317491869 Yes 0.704195711928654 -2.48213317491868 C42H53F2NO17 COC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4cccc(OC)c4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C=C(F)F)C(=C1C5(C)C)C BVUQVQSWGWIVHV-BNDYILMLSA-N SB-T-12855-1 563338 Y 1.01 1.01 0.843333333333333 6 7.4057421875 6 7.40574218750001 7.40074731354214 7.40074731354214 Yes 7.46 1.00067491480877 0.00499487395787046 C51H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)[C@H]6OC\C=C\Cc7ccccc7C(=O)N[C@H]([C@@H](O)C(=O)O[C@@H]6C(=C1C5(C)C)C)c8ccccc8 XTIGBPZZXUAASG-WACGIUQJSA-N SB-T-2053 559817 Y 1.01 1.01 0.635 8 6.02196875000001 8 6.02196875000001 7.28052233306977 7.28052233306977 Yes 7.91333333333333 0.827134163526547 -1.25855358306976 C51H55NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)[C@H]6OCC\C=C\c7ccccc7C(=O)N[C@H]([C@@H](O)C(=O)O[C@@H]6C(=C1C5(C)C)C)c8ccccc8 LLBPOUKUBOBMNQ-XQJOVXQNSA-N SB-T-2054 563339 Y 1.01 1.01 0.843333333333333 6 6.38954017857144 6 6.38954017857144 6.94272466424688 6.94272466424688 Yes 5.96333333333333 0.920321701863796 -0.55318448567544 C51H55NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)[C@H]6OC\C=C\OCc7ccccc7C(=O)N[C@H]([C@@H](O)C(=O)O[C@@H]6C(=C1C5(C)C)C)c8ccccc8 BRYCJZPGHLCCHM-WAGTVTCZSA-N (1S,2S,5E,17S,18R,21R,24R,26S,27S,29R,32S,33R,34S)-24,32-bis(acetyloxy)-1,18,27-trihydroxy-22,26,35,35-tetramethyl-15,19,25-trioxo-17-phenyl-3,7,20,30-tetraoxa-16-azahexacyclo[21.11.1.0^{2,21}.0^{9,14}.0^{26,33}.0^{29,32}]pentatriaconta-5,9(14),10,12,22-pentaen-34-yl benzoate 559818 Y 1.01 1.01 0.843333333333333 6 6.38954017857144 6 6.38954017857144 7.85474223938113 7.85474223938113 Yes 6.87333333333333 0.813462744396163 -1.46520206080969 C51H55NO16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)[C@H]6OC\C=C/OCc7ccccc7C(=O)N[C@H]([C@@H](O)C(=O)O[C@@H]6C(=C1C5(C)C)C)c8ccccc8 BRYCJZPGHLCCHM-BCFBBWBBSA-N (1S,2S,5Z,17S,18R,21R,24R,26S,27S,29R,32S,33R,34S)-24,32-bis(acetyloxy)-1,18,27-trihydroxy-22,26,35,35-tetramethyl-15,19,25-trioxo-17-phenyl-3,7,20,30-tetraoxa-16-azahexacyclo[21.11.1.0^{2,21}.0^{9,14}.0^{26,33}.0^{29,32}]pentatriaconta-5,9(14),10,12,22-pentaen-34-yl benzoate 561650 Y 1.01 1.01 1.01 4 6.15034375000001 4 6.15034375000001 6.42162362623026 6.42162362623026 Yes 0.95775525131648 -0.271279876230251 C49H57NO15 CC(=C[C@@H]1NC(=O)c2ccccc2C\C=C\CO[C@H]3[C@H](OC(=O)[C@@H]1O)C(=C4[C@@H](OC(=O)C)C(=O)[C@]5(C)[C@@H](O)C[C@H]6OC[C@@]6(OC(=O)C)[C@H]5[C@H](OC(=O)c7ccccc7)[C@@]3(O)C4(C)C)C)C XXRKFYBASWOAKI-BNANBXIFSA-N (1S,2S,5E,16S,17R,20R,23R,25S,26S,28R,31S,32R,33S)-23,31-bis(acetyloxy)-1,17,26-trihydroxy-21,25,34,34-tetramethyl-16-(2-methylprop-1-en-1-yl)-14,18,24-trioxo-3,19,29-trioxa-15-azahexacyclo[20.11.1.0^{2,20}.0^{8,13}.0^{25,32}.0^{28,31}]tetratriaconta-5,8(13),9,11,21-pentaen-33-yl benzoate 565126 Y 1.01 1.01 1.01 1 7.75676339285715 1 7.75676339285715 5.51810276832347 5.51810276832347 Yes 1.40569389852336 2.23866062453368 C27H34O11 C\C=C(/C)\C(=O)O[C@H]1[C@H]2OC(=O)[C@H](OC(=O)C)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]23[C@H]4[C@@]5(C)[C@H](O)C(=O)C=C(C)[C@H]15 VKCVPDRXEYKUOZ-ZZWVBLAUSA-N hannoaenone HANNOAENONE 559833 N, Y 1.01 0.843333333333333 0.176666666666667 6 5.15481279761905 6 5.24834419642857 5.6563218009694 5.98334693495531 Yes 0.877158595930184 -0.735002738526739 C29H34N8O4 OCCOC(=O)Nc1ccc(cc1)c2nc(N3CCOCC3)c4cnn(C5CCN(Cc6cccnc6)CC5)c4n2 DAYJDLKGFSGOQF-UHFFFAOYSA-N 2-Hydroxyethyl(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1Hpyrazolo[3,4-d]pyrimidin-6-yl}phenyl)carbamate, 2-hydroxyethyl(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1Hpyrazolo[3,4-d]pyrimidin-6-yl}phenyl)carbamate 1503724 N, Y 0.135 0.26 0.385 32 4.60576602599508 32 7.03888678825622 7.18468644968437 7.18468644968437 Yes 8.77090142625187 0.979706885965141 -0.14579966142815 C57H96N6O18 CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C NWXOLMBBOHPPQK-ACQPPXRZSA-N Bacillistatin 1, bacillistatin 1 BACILLISTATIN 1 1590703 N, Y 0.215128205128205 0.240769230769231 0.497179487179487 39 5.27195990597326 39 7.03888678825622 7.23108996059924 7.23108996059924 Yes 8.80248501452075 0.973419889202002 -0.19220317234302 C57H96N6O18 CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C KVJGVUIUGIEWCD-RPUMXUQMSA-N Bacillistatin 2, bacillistatin 2 554618 N, Y 0.295714285714286 0.867142857142857 0.295714285714286 7 6.73653943452381 7 6.74313020833333 4.63443518484416 4.63443518484416 Yes 1.45500582905662 2.10869502348917 C26H35N2O9P OP(=O)(O)Oc1ccc2CCC(=O)OC\C=C/c3ccc(Oc1c2)cc3.C4COCCN4.C5COCCN5 ZAXIYAWIUCKVIB-UAIGNFCESA-N Morpholine Combretastatin D-2 8-O-Phosphate 559840 N, Y 1.01 0.51 0.51 4 6.64271875 4 6.64271875 5.46370200713707 5.46370200713707 Yes 1.21579082119098 1.17901674286293 C33H53Na3O16S3 [Na+].[Na+].[Na+].CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@H]4O[C@H](O)[C@H](O)[C@@H](C)[C@@H]4OS(=O)(=O)[O-])[C@H]5C[C@H](CC[C@]5(C)C3=CC[C@]12C)OS(=O)(=O)[O-])OS(=O)(=O)[O-] BLYWGIPIPIIMGN-BTEFRPTPSA-K (20R,24S)-6alpha-O-(4-Osodiumsulfato-beta-D-quinovopyranosyl)-5alpha-cholest-9(11)-en-3beta,24-diyl disulfate NOVAEGUINOSIDE A 566948 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.4520162962515 3 4.94261979166667 5.56896133660141 5.56896133660141 Yes 0.887529916787503 -0.62634154493474 C45H74Na2O22S2 [Na+].[Na+].CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4C[C@H]5[C@@H]6CC[C@H]([C@H](C)CC[C@H](OS(=O)(=O)[O-])C(C)C)[C@@]6(C)CC=C5[C@@]7(C)CC[C@@H](C[C@H]47)OS(=O)(=O)[O-])[C@@H]3O)[C@@H]1O OTPOZQNAEOHAGL-VHLDZWAQSA-L (20R,24S)-6alpha-O-[3-O-methyl-beta-D-quinovopyranosyl-(1->2)-beta-D-xylopyranosyl-(1->3)-beta-D-glucopyranosyl]-5alpha-cholest-9(11)-en-3beta,24-diyl disulfate NOVAEGUINOSIDE C 556368 N, Y 0.0525531914893617 0.49936170212766 0.0951063829787234 47 5.03969532674772 47 5.06641117109635 4.10251976350326 4.09155743373155 No 1.23825981992283 0.974853737364796 C24H29N7O5 COC(=O)Nc1ccc(cc1)c2nc(N3CCOCC3)c4cnn(C5CCN(CC5)C(=O)OC)c4n2 IMXHGCRIEAKIBU-UHFFFAOYSA-N Methyl 4-(6-{4-[(methoxycarbonyl)amino]phenyl}-4-morpholin-4-yl-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate, SID137275852, methyl 4-(6-(4-(methoxycarbonylamino)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate 563363 N, Y 0.438571428571429 0.724285714285714 1.01 7 4.96751339285714 7 4.96751339285714 5.60257452909908 5.60257452909908 Yes 5.82146381879424 0.886648337662711 -0.635061136241937 C68H112N6O19 CC[C@H](C)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@@H](C)OCc1ccccc1)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)OC(C)(C)C ZYQLHXULDYIJKE-LBRUPAOSSA-N (S)-((R)-1-((R)-1-tert-butoxy-3-methyl-1-oxobutan-2-ylamino)-4-methyl-1-oxopentan-2-yl) 2-((3R,6S,9R,12R,15S,18S,21R,24R,27S)-9,21-di-sec-butyl-6,12,18,24-tetraisopropyl-3,15,27-trimethyl-4,7,10,13,16,19,22,25-octaoxo-1-phenyl-2,8,14,20,26-pentaoxa-5,11,17,23-tetraazaoctacosanamido)-3-methylbutanoate 561685 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.21981875000001 3 5.55888839285715 5.51315653045794 4.46818934342908 Yes 1.24410314013036 1.09069904942807 C32H46O9 CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C JWTLSWGHJPRCIB-JLEYTYLISA-N 7beta-hydroxycucurbitacin B 7BETA-HYDROXYCUCURBITACIN B 566966 N, Y 0.898888888888889 0.454444444444444 0.121111111111111 9 5.74150694444445 9 5.41677678571428 5.23348062373827 5.16496677634324 Yes 1.04875346159522 0.251810009371044 C34H42N10O4 COC(=O)N1CCC(CC1)n2ncc3c(nc(nc23)c4ccc(NC(=O)Nc5ccc(cc5)N6CCN(C)CC6)cc4)N7CCOCC7 UDRFVTDJBQKEAH-UHFFFAOYSA-N Methyl 4-(6-(4-(3-(4-(4-methylpiperazin-1-yl)phenyl)ureido)phenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate, methyl 4-(6-(4-(3-(4-(4-methylpiperazin-1-yl)phenyl)ureido)phenyl)-4-morpholino-1Hpyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate 554649 N, Y 1.01 0.843333333333333 0.343333333333333 6 5.483525 6 5.483525 5.47768741372869 5.47768741372869 Yes 1.00106570270087 0.00583758627131026 C24H27BrN4O6 COc1cc(cc(OC)c1OC)C(=O)N\N=C\2/C(=O)N(CN3CCOCC3)c4ccc(C)c(Br)c24 KMGXDSYRDKWARN-QLYXXIJNSA-N N'-(4-bromo-5-methyl-1-(morpholinomethyl)-2-oxoindolin-3-ylidene)-3,4,5-trimethoxybenzohydrazide 1248721 Y 0.65 1.01 0.05 25 7.8584375 25 7.8584375 4.29544386823072 4.29544386823072 No 1.82948206077638 3.56299363176928 C42H69NO15 CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)OC(=O)CC)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](O)[C@@H]3OC)[C@H](O)[C@H]2N(C)C VYWWNRMSAPEJLS-MDWYKHENSA-N Propionylleucomycin, ROKITAMYCINE, Rokitamycin ROKITAMYCIN 563391 Y 1.01 1.01 0.676666666666667 3 6.11212946428573 3 6.11212946428573 5.14231457247629 5.14231457247629 Yes 1.18859501458745 0.96981489180944 C24H27BrN4O5 COc1cc(cc(OC)c1OC)C(=O)N\N=C\2/C(=O)N(CN3CCCC3)c4ccc(C)c(Br)c24 YXNGDPHTJMDALU-QLYXXIJNSA-N N'-(4-bromo-5-methyl-2-oxo-1-(pyrrolidin-1-ylmethyl)indolin-3-ylidene)-3,4,5-trimethoxybenzohydrazide 563394 N, Y 1.01 0.76 1.01 4 6.40688392857143 4 6.40688392857143 4.29914052485025 4.29914052485025 Yes 5.03 1.49027087892053 2.10774340372118 C37H58O15 CC(C)CC(=O)OC(C(C)C)C(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@](O)(COC(=O)C(OC(=O)CC(C)C)C(C)C)[C@H](C[C@]12O)OC(=O)C MEOWJLHAENRYDE-LDWOCZHXSA-N valeriotetrate A VALERIOTETRATE A 556424 Y 0.676666666666667 1.01 0.343333333333333 6 7.41165625 6 7.41165625 6.55525226253053 6.55525226253053 Yes 1.13064394064049 0.85640398746947 C47H69N5O14 CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](O)[C@H]1C)n4)OC(=O)N)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O SVDMAXBQMZIUPX-QSPXEARGSA-N kabiramide B KABIRAMIDE B 565202 N, Y 1.01 0.61 1.01 5 5.50239732142857 5 5.50239732142857 3.636271689312 3.636271689312 Yes 5 1.51319752525688 1.86612563211657 C20H30O5 C[C@]1(CO)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]34[C@H](O)[C@@H](CC(=O)[C@@H]23)C(=C)[C@H]4O PMYOFNQCRLZIEX-YRBBUVQRSA-N Isoscoparin H ISOSCOPARIN H 558243 N, Y 0.867142857142857 0.438571428571429 0.295714285714286 7 5.34792315051021 7 6.36030989583333 4.00632579476521 3.64012821576287 Yes 1.74727633721561 2.72018168007046 C16H19ClN6O2 COc1c(C)cnc(CN2CC(=O)N(C)c3c(Cl)nc(N)nc23)c1C QSXSCKMONUHQIJ-UHFFFAOYSA-N 2-amino-4-chloro-8-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-5-methyl-7,8-dihydropteridin-6(5H)-one 563523 N, Y 0.867142857142857 0.438571428571429 0.295714285714286 7 5.77980012755102 7 5.12709077380952 4.75684363568086 4.62501200065554 Yes 1.10855729089629 0.502078773153983 C21H28ClN7O2 COc1c(C)cnc(CN2CC(=O)N(CCN3CCCC3)c4c(Cl)nc(N)nc24)c1C WEMJPGUSIFGFEO-UHFFFAOYSA-N 2-amino-4-chloro-8-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-5-(2-(pyrrolidin-1-yl)ethyl)-7,8-dihydropteridin-6(5H)-one 561868 Y 0.76 1.01 0.26 8 6.1488125 8 6.40546875 6.65722622869573 6.4712596669404 Yes 0.989833367794449 -0.0657909169403998 C18H23ClN6O2 COc1c(C)cnc(CN2CC(=O)N(C(C)C)c3c(Cl)nc(N)nc23)c1C UAPLXNNDFPWRMK-UHFFFAOYSA-N 2-amino-4-chloro-5-isopropyl-8-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7,8-dihydropteridin-6(5H)-one 554797 Y 1.01 1.01 0.343333333333333 6 7.27825781250002 6 7.18550781250002 5.85147620792213 4.76755141462459 Yes 1.50716944351314 2.41795639787543 C20H25ClN6O2 COc1c(C)cnc(CN2CC(=Nc3c(Cl)nc(N)nc23)OC4CCCC4)c1C MKBWNXUGDUFIHX-UHFFFAOYSA-N 4-chloro-6-(cyclopentyloxy)-8-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7,8-dihydropteridin-2-amine 554799 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5 3 5 6.07407871553801 6.07407871553801 Yes 5.14223144010674 0.823170102687272 -1.07407871553801 C26H28N6O4 Cn1cc(NC(=O)c2cc(NC(=O)OCC=C)cn2C)cc1C(=O)NCCc3c[nH]c4ccccc34 UVTRLPNSQPAOOB-UHFFFAOYSA-N allyl 5-((5-((2-(1H-indol-3-yl)ethyl)carbamoyl)-1-methyl-1H-pyrrol-3-yl)carbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamate 560044 N, Y 0.867142857142857 0.867142857142857 0.295714285714286 7 4.73973772321429 7 5.25972135416667 5.46012779171082 6.012564374729 Yes 0.874788364224996 -0.752843020562333 C16H19ClN6O2 COc1c(C)cnc(CN2[C@H](C)C(=O)Nc3c(Cl)nc(N)nc23)c1C UOUTZRIJTVPXFA-SECBINFHSA-N (R)-2-amino-4-chloro-8-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7-methyl-7,8-dihydropteridin-6(5H)-one 556536 N, Y 1.01 0.51 0.343333333333333 6 4.6969921875 6 5.3914765625 5.5377604696256 6.012564374729 Yes 0.896701677766736 -0.621087812229 C16H19ClN6O2 COc1c(C)cnc(CN2[C@@H](C)C(=O)Nc3c(Cl)nc(N)nc23)c1C UOUTZRIJTVPXFA-VIFPVBQESA-N (S)-2-amino-4-chloro-8-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7-methyl-7,8-dihydropteridin-6(5H)-one 556537 Y 1.01 1.01 0.343333333333333 6 5.91831250000001 6 5.63537500000001 6.63572077714448 8.06962292757361 Yes 0.698344278360782 -2.4342479275736 C19H25ClN6O2 COc1c(C)cnc(CN2[C@@H](CC(C)C)C(=O)Nc3c(Cl)nc(N)nc23)c1C WXSNERABLOMORB-ZDUSSCGKSA-N (S)-2-amino-4-chloro-7-isobutyl-8-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7,8-dihydropteridin-6(5H)-one 554817 N, Y 0.867142857142857 0.581428571428571 0.295714285714286 7 5.57074330357143 7 5.67686197916667 6.08408006524459 6.01951091496173 Yes 0.943076947506915 -0.342648935795063 C21H29ClN6O2 COc1c(C)cnc(CN2[C@@H](C(C)C)C(=O)N(C(C)C)c3c(Cl)nc(N)nc23)c1C LYYQGCXQXCMMIB-HNNXBMFYSA-N (S)-2-amino-4-chloro-5,7-diisopropyl-8-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7,8-dihydropteridin-6(5H)-one 567176 N, Y 1.01 0.176666666666667 0.343333333333333 6 4.45125694444444 6 4.9555625 6.49999729579601 6.46933046487597 Yes 0.766008557903373 -1.51376796487597 C18H22Cl2N6O CC(C)CN1C(=O)CN(Cc2ncc(C)c(Cl)c2C)c3nc(N)nc(Cl)c13 VMCQLESXEFBHHX-UHFFFAOYSA-N 2-amino-4-chloro-8-((4-chloro-3,5-dimethylpyridin-2-yl)methyl)-5-isobutyl-7,8-dihydropteridin-6(5H)-one 554818 N, Y 0.76 0.135 0.26 8 5.43189127604167 8 6.41615885416667 5.96609561904197 6.02662853512909 Yes 1.06463486454607 0.389530319037577 C18H22BrClN6O CC(C)CN1C(=O)CN(Cc2ncc(C)c(Br)c2C)c3nc(N)nc(Cl)c13 ZWVWFCCSBXKBDU-UHFFFAOYSA-N 2-amino-8-((4-bromo-3,5-dimethylpyridin-2-yl)methyl)-4-chloro-5-isobutyl-7,8-dihydropteridin-6(5H)-one 558304 Y 0.51 1.01 1.01 4 6.55650334821429 4 6.25947544642857 4.85553300257955 4.85553300257955 Yes 1.28914280741232 1.40394244384902 C33H44N2O6S C[C@H]1CCC[C@@H]2N=C(O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C)c4ccccc4 XPEUJVLHVFQTIT-NGUQIRPPSA-N (3aS,5S,9S,12R,13S,14S,17aS)-9,13-dihydroxy-10,10,12,14-tetramethyl-5-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-2-phenyl-4,5,9,10,13,14,15,16,17,17a-decahydro-3aH-[1]oxacyclohexadeca[5,4-d]oxazole-7,11(8H,12H)-dione 563592 Y 0.51 1.01 1.01 4 6.25940066964286 4 5.89019419642857 5.3136707849231 5.3136707849231 Yes 1.10849814277943 0.57652341150547 C34H46N2O6S C[C@H]1CCC[C@@H]2N=C(O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C)c4ccc(C)cc4 LHRNOHGSYOYPFM-PHRYNSQCSA-N (3aS,5S,9S,12R,13S,14S,17aS)-9,13-dihydroxy-10,10,12,14-tetramethyl-5-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-2-p-tolyl-4,5,9,10,13,14,15,16,17,17a-decahydro-3aH-[1]oxacyclohexadeca[5,4-d]oxazole-7,11(8H,12H)-dione 556585 Y 0.51 1.01 1.01 4 6.37185781250001 4 5.963546875 4.44889999101512 4.44889999101512 Yes 1.34045424420504 1.51464688398488 C32H43N3O6S C[C@H]1CCC[C@@H]2N=C(O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(=C\c3csc(C)n3)\C)c4cccnc4 BYGPCESIZXIPTP-ZWVNMFAKSA-N (3aS,5S,9S,12R,13S,14S,17aS)-9,13-dihydroxy-10,10,12,14-tetramethyl-5-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-2-(pyridin-3-yl)-4,5,9,10,13,14,15,16,17,17a-decahydro-3aH-[1]oxacyclohexadeca[5,4-d]oxazole-7,11(8H,12H)-dione 554916 N, Y 1.01 0.21 1.01 5 6.19739732142857 5 6.19739732142857 5.40796782633208 5.40796782633208 Yes 5.282 1.14597525733283 0.789429495096489 C23H22ClN3O4 CNC(=O)OCc1c(COC(=O)NC)c(c2ccc(Cl)cc2)n3c1Cc4ccccc34 ZYQQOKGIAQYZJN-UHFFFAOYSA-N Methylcarbamic acid 3-(4-chlorophenyl)-2-methylcarbamoyloxymethyl-8H-3a-aza-cyclopenta[a]inden-1-yl-methyl ester 558398 N, Y 1.01 0.26 0.76 4 5.46660714285715 4 5.46660714285715 4.86698311784397 5.82129166666667 Yes 5.85 0.939071164250285 -0.35468452380952 C41H62O12 C[C@@H]1O[C@@H](OC[C@@H]2[C@H](C[C@H](O)[C@@]3(C)[C@H]2CC[C@]4(C)[C@@H]3CC=C5[C@H]6C[C@@](C)(CC[C@]6(C)CC[C@@]45C)C(=O)O)OC(=O)C)[C@H](O)[C@H](OC(=O)C)[C@H]1OC(=O)C JCSDHTBTDXUWOM-AEZWHUNNSA-N 23-O-[alpha-L-3',4'-Diacetylrhamnopyranosyl]-3beta-acetylimberbic acid 558411 Y 1.01 1.01 1.01 2 5.59869642857143 2 5.59869642857143 3.7015939881958 3.7015939881958 Yes 1.51250959625107 1.89710244037563 C16H10ClNO2S COc1ccc2C(=O)c3[nH]c4ccc(Cl)cc4c3Sc2c1 OPGUKFMTIFSZON-UHFFFAOYSA-N 7-chloro-3-methoxythiochromeno[3,2-b]indol-11(10H)-one 562037 Y 1.01 1.01 0.51 2 5.381 2 5.381 4.30255281767088 4.30255281767088 Yes 1.25065286308627 1.07844718232912 C42H47NO12 COC(=O)c1cc2oc1C[C@@H]([C@@H](O)[C@@H](N[C@H]3[C@H]4OC(=O)/C/3=C\[C@@H](O)[C@H](Cc5oc(cc5C(=O)OC)[C@@H]4C(=C)C)C(=C)C)C6=C[C@@H](OC6=O)[C@H]2C(=C)C)C(=C)C FQRMDYWCKANQIL-SNOFVZQQSA-N bis(pseudopterane)amine BIS(PSEUDOPTERANE)AMINE 562038 Y 1.01 1.01 0.51 2 5.381 2 5.381 3.85620295721245 3.85620295721245 Yes 1.39541410545719 1.52479704278755 C42H47NO12 COC(=O)c1cc2oc1C[C@@H]([C@@H](O)[C@@H](N[C@@H]3[C@H](O)[C@H](Cc4oc(cc4C(=O)OC)[C@@H]([C@@H]5OC(=O)C3=C5)C(=C)C)C(=C)C)C6=C[C@@H](OC6=O)[C@H]2C(=C)C)C(=C)C JNHYDXTWWOIVKJ-XSDNBSJSSA-N bis(gorgiacerol)amine BIS(GORGIACEROL)AMINE 567327 Y 0.438571428571429 1.01 0.152857142857143 14 5.86471875 14 5.86471875000001 5.69795525778601 5.69795525778601 Yes 1.02926725196484 0.166763492214001 C42H63N7O7 CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]4CCCN4CC(=O)[C@H](Cc5ccccc5)NC1=O)C(C)C LVEJXBHPAHVYAJ-ZTTRGGFUSA-N Rolloamide A ROLLOAMIDE A 565538 N, Y 0.76 0.51 0.26 4 4.81225558035714 4 5.33164732142857 6.50806574225458 6.50806574225458 Yes 0.81923685663039 -1.17641842082601 C40H68N2O8 C\C=C\C(O)C\C=C\C[C@H](C)[C@@H](O)CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]1O[C@@]2(CCC[C@@H](CC[C@H](C)\C=C(/C)\C(=O)C)O2)CC[C@@H]1C JAEZMUZYOIJNGD-GBCQZCDNSA-N 39-oxobistramide K 562062 Y N, Y 0.29125 0.869375 0.10375 64 5.58873717447917 64 mild 5.90728571428571 5.34983571428571 3.37793445340127 3.37793445340127 Yes 2 1.58375948026431 1.97190126088444 C17H15N3O2S COc1ccc(Nc2nc(N)c(s2)C(=O)c3ccccc3)cc1 IVBPIRYPDAOPPJ-UHFFFAOYSA-N (2-(4-Methoxyphenylamino)-4-aminothiazol-5-yl)(phenyl)methanone, 4-amino-5-benzoyl-2-(4methoxyphenyl amino)thiazole, SID529327 558449 Y 1.01 1.01 0.724285714285714 7 7.36989349489796 7 7.36828571428571 6.20682127016615 6.20682127016615 Yes 1.18712709671572 1.16146444411956 C29H40O10 C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H]5O[C@@H]6O[C@H](CO)C[C@@H](O)[C@]6(O)O[C@@H]5C[C@]34C=O)[C@@]1(O)CC[C@@H]2C7=CC(=O)OC7 NXCIXUFRIWJEEC-KQERWQABSA-N 6'-hydroxycalactin 562071 Y 1.01 1.01 0.724285714285714 7 8.47485267857145 7 8.47485267857145 5.48615374023961 5.48615374023961 Yes 1.54477126960742 2.98869893833184 C29H40O10 C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H]([C@H](O)C[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2O1 MZUKFJRNNJXADZ-RZYUKCEPSA-N 16alpha-hydroxycalactin 562072 Y 1.01 1.01 1.01 6 6.4100625 6 6.4319875 6.19520364092195 5.04953931114619 Yes 1.2737770920611 1.38244818885381 C31H43NO9S C[C@@H]1CC2(NC(=O)CS2)[C@]3(O)O[C@@H]4C[C@@]5(CO)[C@@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C[C@H]4O[C@@H]3O1 GRINEMOQBRCRRY-PNHWRJPOSA-N NA, UNBS1450 565566 Y Y 0.201489361702128 1.01 0.169574468085106 94 5.28510263582827 94 mild 5.467 5.31802000288019 3.92262286693988 3.88860833630392 Yes 1.3675895186541 1.42941166657627 C18H17N3O3S COc1ccc(cc1)\N=C/2\NC(=C(S2)C(=O)c3ccc(OC)cc3)N XQKUGFIWKSKCDL-UHFFFAOYSA-N (2-(4-Methoxyphenylamino)-4-aminothiazol-5-yl)(4-methoxyphenyl)methanone, SID49668017, SID530855 556736 N, Y 0.81 0.41 1.01 5 5.02286107142857 5 5.02286107142857 2.92084416017529 2.92084416017529 Yes 1.71966075421399 2.10201691125328 C17H15N3O2S COc1ccccc1C(=O)c2sc(Nc3ccccc3)nc2N CBRJQALCGJQKIP-UHFFFAOYSA-N (4-Amino-2-phenylamino-thiazol-5-yl)-(2-methoxyphenyl)-methanone 558459 Y 0.81 1.01 1.01 5 5.19184375 5 5.19184375 5.5095733531317 5.5095733531317 Yes 0.94233135984094 -0.3177296031317 C19H18FN3O4S COc1cc(cc(OC)c1OC)C(=O)c2sc(Nc3ccc(F)cc3)nc2N NJJHJCNLYVFYTA-UHFFFAOYSA-N [4-Amino-2-(4-fluorophenylamino)-thiazol-5-yl]-(3,4,5-trimethoxyphenyl)-methanone 567387 N, Y 0.919090909090909 0.282727272727273 1.01 11 4.92579261363636 11 5.16678125 5.55240504528005 5.55240504528005 Yes 0.930548331374373 -0.385623795280051 C20H21N3O4S COc1cc(cc(OC)c1OC)C(=O)c2sc(Nc3ccc(C)cc3)nc2N NTEUDVRRVCLVJM-UHFFFAOYSA-N (4-Amino-2-p-tolylaminothiazol-5-yl)-(3,4,5-trimethoxyphenyl)-methanone 562086 Y 0.81 1.01 1.01 5 5.74438392857143 5 5.74438392857143 5.95055755292378 5.95055755292378 Yes 0.965352217415148 -0.20617362435235 C20H21N3O5S COc1cccc(Nc2nc(N)c(s2)C(=O)c3cc(OC)c(OC)c(OC)c3)c1 BAMJOPBFMIZRGQ-UHFFFAOYSA-N [4-Amino-2-(3-methoxyphenylamino)-thiazol-5-yl]-(3,4,5-trimethoxyphenyl)-methanone 556760 N, Y 1.01 0.232222222222222 0.676666666666667 9 6.59864285714286 9 6.59864285714286 5.07298878659514 5.07298878659514 Yes 5.88 1.30074067472396 1.52565407054772 C40H66O13 CO[C@]1(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O AJIYTUOGKKKZMQ-VJKRXIFJSA-N (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-hydroxy-3-methylbutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 556761 N, Y 1.01 0.232222222222222 0.676666666666667 9 6.59864285714286 9 6.59864285714286 4.95236019054859 4.95236019054859 Yes 5.83333333333333 1.33242385514207 1.64628266659427 C40H66O13 CO[C@]1(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O AJIYTUOGKKKZMQ-QJWPDGQYSA-N (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-hydroxy-3-methylbutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 565691 N, Y 0.76 0.26 0.76 4 7.09416964285715 4 7.09416964285715 5.10292840356712 5.10292840356712 Yes 4.685 1.39021539825996 1.99124123929003 C26H42O11 C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]34C[C@H](CC[C@@H]23)[C@](O)(CO)C4)C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O DCKNJQNATNEITF-CVZXQSLXSA-N pharboside D PHARBOSIDE D 563880 N, Y 0.76 0.76 0.76 4 7.09416964285715 4 7.09416964285715 5.24505896638897 5.24505896638897 Yes 4.7425 1.35254335333836 1.84911067646818 C26H42O11 C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]34C[C@H](CC[C@@H]23)[C@](O)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4)C(=O)O INOGPOMWKUDGDF-QULNEBCUSA-N pharboside E PHARBOSIDE E 556835 N, Y 0.76 0.26 0.76 4 7.09416964285715 4 7.09416964285715 5.12107093529054 5.12107093529054 Yes 4.52287874528034 1.38529025129676 1.97309870756661 C26H42O11 C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]34C[C@H](CC[C@@H]23)[C@@](CO)(C4)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)O QUCGBWQRLWOVBR-CVRCHKFZSA-N pharboside F PHARBOSIDE F 560409 N, Y 0.676666666666667 0.843333333333333 0.843333333333333 6 7.58106101190478 6 7.58106101190478 3.625 3.625 Yes 2 2.09132717569787 3.95606101190478 C23H25NO6 COC(=O)c1c2C(=O)[C@]3(O)C[C@@]4(O)N(C[C@H]3C)C[C@H]5CCc6occc1c6c2[C@@]45C WFPFJOPIDYLIKN-LZBUSJJOSA-N Dapholdhamine C DAPHOLDHAMINE C 560455 N, Y 0.117142857142857 0.902857142857143 0.367142857142857 28 6.17797739158163 28 6.02254934006211 4.1213929510815 4.05367448243415 Yes 1.48570127329161 1.96887485762796 C21H23N3O7S2 COc1cc(cc(OC)c1OC)C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)N4CCOCC4 BOQMKMYAQCBHSN-UHFFFAOYSA-N 3,4,5-trimethoxy-N-(6-(morpholinosulfonyl)benzo[d]thiazol-2-yl)benzamide, SID26668917, SID4257507 563953 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.66782142857143 3 5.66782142857143 5.11481834919529 5.11481834919529 Yes 1.10811783363981 0.553003079376136 C26H27N3O7 COC1=C(C)C(=O)C2=C([C@H](CO)N3[C@@H](C2)[C@@H]4N(C)[C@@H](CC5=C4C(=O)C(=C(C)C5=O)OC)[C@@H]3C#N)C1=O JHAXVYBLQNHGFS-LLYLOPHFSA-N Journnamycin A JOURNNAMYCIN A 556905 Y 1.01 1.01 0.51 2 5.9793125 2 5.9793125 4.61071870026129 4.61071870026129 Yes 1.29682873510829 1.36859379973871 C28H29N3O8 COC1=C(C)C(=O)C2=C([C@H](COC(=O)C)N3[C@@H](C2)[C@@H]4N(C)[C@@H](CC5=C4C(=O)C(=C(C)C5=O)OC)[C@@H]3C#N)C1=O NLVLCGZLXXPBHW-SHUHUVMISA-N Cyanojorumycin CYANOJORUMYCIN 556906 Y 1.01 1.01 0.51 2 4.98067708333333 2 4.98067708333333 4.90379021856863 4.90379021856863 Yes 1.01567906891155 0.0768868647646999 C31H33N3O8 COC1=C(C)C(=O)C2=C([C@H](COC(=O)\C(=C\C)\C)N3[C@@H](C2)[C@@H]4N(C)[C@@H](CC5=C4C(=O)C(=C(C)C5=O)OC)[C@@H]3C#N)C1=O QOGBZZDZYZICFV-CJKYZTOCSA-N [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2E)-2-methylbut-2-enoate 555203 Y 1.01 1.01 0.51 2 4.98067708333333 2 4.98067708333333 4.90379021856863 4.90379021856863 Yes 1.01567906891155 0.0768868647646999 C31H33N3O8 COC1=C(C)C(=O)C2=C([C@H](COC(=O)C=C(C)C)N3[C@@H](C2)[C@@H]4N(C)[C@@H](CC5=C4C(=O)C(=C(C)C5=O)OC)[C@@H]3C#N)C1=O LOXCSNDVAWDYML-SQDATOHTSA-N [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl 3-methylbut-2-enoate 558654 Y 1.01 1.01 0.51 2 5.9793125 2 5.9793125 3.30232306141579 3.30232306141579 Yes 1.81063826548712 2.67698943858421 C27H27N3O8 COC1=C(C)C(=O)C2=C([C@H](COC=O)N3[C@@H](C2)[C@@H]4N(C)[C@@H](CC5=C4C(=O)C(=C(C)C5=O)OC)[C@@H]3C#N)C1=O HRSKFRSDTSJCFV-SOADLSRISA-N [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl formate 555205 Y 1.01 1.01 0.51 2 4.98067708333333 2 4.98067708333333 4.85626128422033 4.85626128422033 Yes 1.02561966744196 0.124415799113 C32H35N3O8 COC1=C(C)C(=O)C2=C([C@H](COC(=O)C3CCCC3)N4[C@@H](C2)[C@@H]5N(C)[C@@H](CC6=C5C(=O)C(=C(C)C6=O)OC)[C@@H]4C#N)C1=O KKGWPLIQTNIBCZ-XHVFSLISSA-N [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl cyclopentanecarboxylate 556908 Y 1.01 1.01 0.51 2 4.98067708333333 2 4.98067708333333 5.01388972210178 5.01388972210178 Yes 0.993375873701002 -0.0332126387684504 C32H33N3O8 COC1=C(C)C(=O)C2=C([C@H](COC(=O)C3CC=CC3)N4[C@@H](C2)[C@@H]5N(C)[C@@H](CC6=C5C(=O)C(=C(C)C6=O)OC)[C@@H]4C#N)C1=O PLDJIRKUMVAYOC-XHVFSLISSA-N [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl cyclopent-3-ene-1-carboxylate 563954 Y 1.01 1.01 0.51 2 4.98067708333333 2 4.98067708333333 5.01388972210178 5.01388972210178 Yes 0.993375873701002 -0.0332126387684504 C33H35N3O8 COC1=C(C)C(=O)C2=C([C@H](COC(=O)C3CCC=CC3)N4[C@@H](C2)[C@@H]5N(C)[C@@H](CC6=C5C(=O)C(=C(C)C6=O)OC)[C@@H]4C#N)C1=O PTOYQSCBLNYQBE-BJTYXTQBSA-N [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl cyclohex-3-ene-1-carboxylate 560463 N, Y 1.01 0.51 0.51 2 4.98067708333333 2 4.98067708333333 5.60708335299028 5.60708335299028 Yes 0.888283046599818 -0.62640626965695 C33H31N3O8 COC1=C(C)C(=O)C2=C([C@H](COC(=O)c3ccccc3)N4[C@@H](C2)[C@@H]5N(C)[C@@H](CC6=C5C(=O)C(=C(C)C6=O)OC)[C@@H]4C#N)C1=O HOWMRQPXWCRNOY-KQWWLPFYSA-N [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl benzoate 565757 N, Y 0.237272727272727 0.419090909090909 0.0554545454545455 22 5.5417421875 22 6.36086979166666 4.48802565754454 4.37093493960926 No 1.45526526465189 1.9899348520574 C28H24N6O4S2 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(c4ccccc4)c(n3)c5ccccc5)cc2)c1C UEEYGKPNWTWNBV-UHFFFAOYSA-N N-(4-(N-(3,4-dimethylisoxazol-5-yl)sulfamoyl)phenyl)-2-(5,6-diphenyl-1,2,4-triazin-3-ylthio)acetamide 563980 N, Y 0.676666666666667 0.843333333333333 0.843333333333333 6 6.63429017857143 6 6.63429017857143 2.17545410366511 2.17545410366511 Yes 2 3.04961164999724 4.45883607490632 C23H30O9 CO[C@@]12OC[C@]3(C)[C@](O)(CO)[C@@H](C[C@@]4([C@H](COC(=O)c5ccccc5)CC[C@]34O)[C@H]1O)O2 XRNAKPZSMCAUJS-WFDMPSLSSA-N oligandriortholactone OLIGANDRIORTHOLACTONE 1925321 Y 0.771904761904762 1.01 0.20047619047619 21 5.40317410714286 21 5.40317410714286 4.4900646143706 4.4900646143706 Yes 4.75859083224933 1.20336221662598 0.91310949277226 C42H68O13 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@@H]57)[C@@H](O)C[C@@]46C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]1O KYWSCMDFVARMPN-MSSMMRRTSA-N Saikosaponin a, Saikosaponin-A SAIKOSAPONIN A 567623 N, Y 1.01 0.51 1.01 4 5.7690234375 4 5.7690234375 5.52129562955669 5.52129562955669 Yes 4.9025 1.04486769493326 0.24772780794331 C48H72O14 CC1(C)C[C@@H](OC(=O)c2ccccc2)[C@]3(CO)[C@@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7OC[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]45C)[C@H]3C1 GRNFGBBADZIGAQ-QHYZPUIDSA-N Glochierioside A GLOCHIERIOSIDE A 567624 N, Y 1.01 0.51 1.01 4 5.7690234375 4 5.7690234375 5.27594344433503 5.27594344433503 Yes 4.7875 1.09345816504049 0.49307999316497 C48H72O14 CC1(C)C[C@@H](OC(=O)c2ccccc2)[C@]3(CO)[C@@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]45C)[C@H]3C1 GRNFGBBADZIGAQ-FECVKQHTSA-N Glochierioside B GLOCHIERIOSIDE B 567695 N, Y 0.26 0.26 0.26 4 6.80434375000001 4 6.80434375000001 5.2832926869364 5.2832926869364 Yes 1.28789831515952 1.52105106306361 C44H46BrN3O10 COc1ccc2c(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C(=O)NCCOCCOCCNC(=O)CC4=CC(=O)Oc5cc(ccc45)N(C)C)c6ccccc6)c7ccc(Br)cc7)c1 YPZXTHTURNPAOU-GVZNUIEDSA-N (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-N-(2-(2-(2-(2-(7-(dimethylamino)-2-oxo-2H-chromen-4-yl)acetamido)ethoxy)ethoxy)ethyl)-1,8b-dihydroxy-6-methoxy-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide 565873 N, Y 0.121111111111111 0.898888888888889 0.232222222222222 9 5.42550069444445 9 5.48941160714286 5.39874250012555 5.54367857142857 Yes 0.990211018985589 -0.0542669642857128 C28H30ClN7O2 Cc1cc(cc2nc([nH]c12)C3=C(NC[C@@H](O)c4ccccc4Cl)C=CNC3=O)N5CCN(CCC#N)CC5 SLFIVXXZOYCJGB-XMMPIXPASA-N (S)-3-(4-(2-(4-(2-(2-chlorophenyl)-2-hydroxyethylamino)-2-oxo-1,2-dihydropyridin-3-yl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperazin-1-yl)propanenitrile 557072 N, Y 0.555454545454546 0.828181818181818 0.191818181818182 11 4.95409886363636 11 4.96915773809524 5.54106548418148 6.17391917323159 Yes 0.804862778191224 -1.20476143513635 C24H30N2O6 Oc1cc(O)c2C(=O)OCC\C=C\CC\C=C\C(=N\OCC(=O)N3CCCCC3)\Cc2c1 NHVOTZLAUSUFLW-LUHBRQSQSA-N Pochoxime B POCHOXIME B 564101 N, Y 0.676666666666667 0.343333333333333 0.121111111111111 9 7.12705803571429 9 7.1239375 4.90132305581577 4.25031175209323 Yes 1.67609764071813 2.87362574790677 C24H28ClN2Na2O9P [Na+].[Na+].Oc1cc(OP(=O)([O-])[O-])c(Cl)c2C\C(=N/OCC(=O)N3CCCCC3)\C=C\CC\C=C\CCOC(=O)c12 AMLRBFZNSUNXJW-UDZQPNKKSA-L sodium 13-chloro-16-hydroxy-1-oxo-11-(2-oxo-2-(piperidin-1-yl)ethoxyimino)-3,4,7,8,11,12-hexahydro-1H-benzo[c][1]oxacyclotetradecin-14-yl phosphate 564167 N, Y 0.41 0.21 0.41 5 4.36271875 5 5.56096875 4.52838277296386 4.52838277296386 Yes 1.22802533019096 1.03258597703614 C29H28N8O2S CSc1ncc(C2C(=C(C)NC(=C2C(=O)Nc3ccccn3)C)C(=O)Nc4ccccn4)n1Nc5ccccc5 SFYHRZVZJYFVOX-UHFFFAOYSA-N 4-(2-(Methylthio)-1-(phenylamino)-1H-imidazol-5-yl)-2,6-dimethyl-N3,N5-di(pyridin-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide 565978 Y 1.01 1.01 1.01 2 5.71615625 2 5.71615625 3.93205435199126 3.93205435199126 Yes 1.45373276620788 1.78410189800874 C42H53N5O11 CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)c3ccccc3NC(=O)[C@H](Cc4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)N(C)C1=O HGCDDJBOTFSYBL-HEZYXVPISA-N Cycloaspeptide F Cycloaspeptide F 564219 N, Y 1.01 0.471538461538462 0.994615384615385 65 6.48286015911173 65 6.46400918658794 6.66370371429599 6.60050904604178 Yes 0.979319798139555 -0.136499859453837 C53H66N4O20 CCC1=C[C@@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O CILBMBUYJCWATM-UDRBCWGGSA-N SID144205824, SID170465330, Vinorelbine Tartrate, vinorelbine ditartarate VINORELBIN DITARTRATE 566018 N, Y 1.01 0.51 1.01 2 7.77976041666667 2 7.77976041666667 6.3733224607999 6.3733224607999 Yes 1.22067578794534 1.40643795586677 C55H71N5O19 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)C)[C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O WFMSOJGHUSWXEI-AWDIDQIQSA-N 3-Demethoxycarbonyl-3-(acetamino)methylanhydrovinblastine ditartarate 564220 N, Y 1.01 0.51 1.01 2 5.56024791666667 2 5.56024791666667 5.97644440347129 5.97644440347129 Yes 0.930360518946201 -0.41619648680462 C57H75N5O19 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)C(C)C)[C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O YZCKOWOYYIWKMI-QRZMVNBNSA-N 3-Demethoxycarbonyl-3-(isobutyrylamino)methylanhydrovinblastine ditartarate 558895 N, Y 1.01 0.51 1.01 2 5.86934166666667 2 5.86934166666667 5.33949680264537 5.33949680264537 Yes 1.09923123537761 0.5298448640213 C58H77N5O19 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)C(C)(C)C)[C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O CFGKURFWMBZKRU-XATDASEVSA-N 3-Demethoxycarbonyl-3-(pivaloylamino)methylanhydrovinblastine ditartarate 557202 N, Y 1.01 0.26 0.51 4 5.86934166666667 4 5.86934166666667 5.97349635533561 5.97349635533561 Yes 0.982563865034268 -0.10415468866894 C57H73N5O19 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)C8CC8)[C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O KNBYOZZKADMLDH-DIGPNTKESA-N 3-Demethoxycarbonyl-3-(cyclopropanecarbonylamino)methylanhydrovinblastine 557203 N, Y 1.01 0.51 1.01 2 5.86934166666667 2 5.86934166666667 5.46776194370287 5.46776194370287 Yes 1.07344499030838 0.4015797229638 C58H75N5O19 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)C8CCC8)[C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O FMNNQCIQQKGQQF-RUUQNEEFSA-N 3-Demethoxycarbonyl-3-(cyclobutanecarbonylamino)methylanhydrovinblastine 567865 N, Y 1.01 0.51 1.01 2 5.17460416666667 2 5.17460416666667 5.92365668875275 5.92365668875275 Yes 0.873548964525864 -0.74905252208608 C60H72FN5O19 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)c8ccc(F)cc8)[C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O NUEBDTOQGKIHIO-UDAFOJFHSA-N 3-Demethoxycarbonyl-3-(4'-fluorobenzoylamino)methylanhydrovinblastine 564222 N, Y 1.01 0.51 1.01 2 5.64438541666667 2 5.64438541666667 5.46776194370287 5.46776194370287 Yes 1.03230269985825 0.1766234729638 C60H72ClN5O19 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)c8ccccc8Cl)[C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O PABGJVQYBAKAGY-UDAFOJFHSA-N 3-Demethoxycarbonyl-3-(2'-chlorobenzoylamino)methylanhydrovinblastine 564223 N, Y 1.01 0.51 1.01 2 5.64438541666667 2 5.64438541666667 5.34887180264537 5.34887180264537 Yes 1.05524784009128 0.2955136140213 C60H72ClN5O19 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)c8cccc(Cl)c8)[C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O BRWJDXAOKMWEFT-UDAFOJFHSA-N 3-Demethoxycarbonyl-3-(3'-chlorobenzoylamino)methylanhydrovinblastine 557204 Y 1.01 1.01 1.01 2 6.57222916666667 2 6.57222916666667 6.23637858320466 6.23637858320466 Yes 1.05385346302845 0.33585058346201 C59H72N6O19 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)c8ccncc8)[C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]67[C@H]9%10)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O QLXBIABUVBBNBM-PLECYICGSA-N 3-Demethoxycarbonyl-3-(pyridine-4'-carbonylamino)methylanhydrovinblastine 557206 N, Y 1.01 0.51 0.51 4 5.587359375 4 5.587359375 5.68555602568377 5.68555602568377 Yes 0.982728751552148 -0.098196650683767 C61H73N5O21 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(CNC(=O)c8ccc9OCOc9c8)[C@H](OC(=O)C)[C@]%10(CC)C=CCN%11CC[C@]67[C@H]%10%11)C1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O PEKYUEPDBKVYMG-NDRZNLBPSA-N 3-Demethoxycarbonyl-3-(3',4'-methylenedioxybenzoylamino)methylanhydrovinblastine 560744 N, Y 0.232222222222222 0.121111111111111 0.232222222222222 9 5.07894890873016 9 5.07894890873016 4.77123293307578 4.77123293307578 Yes 5.81337961174304 1.06449401653002 0.30771597565438 C24H25N3O8 CCc1ccc(cc1)c2cc(on2)C3=CN([C@H]4C[C@H](OC(=O)C)[C@@H](COC(=O)C)O4)C(=O)NC3=O XEMGTPSCIVUCPX-BHDDXSALSA-N ((2R,3S,5R)-3-acetoxy-5-(5-(3-(4-ethylphenyl)isoxazol-5-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl acetate 564311 N, Y 0.202090395480226 0.0382485875706215 0.0608474576271187 177 3.47131949486346 177 5.32256558689901 4.88156293430454 4.88156293430454 No 4.01789835390228 1.09034046237433 0.441002652594469 C22H36F18P2 CCCC[P+](CCCC)(CCCC)CCCC.FC(F)(F)C(F)(F)[P-](F)(F)(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F MPHWFTFOTMAHTJ-UHFFFAOYSA-N tributylphosphonium trifluorotris(perfluoroethyl)phosphate (V) TRIBUTYLPHOSPHONIUM TRIFLUOROTRIS(PERFLUOROETHYL)PHOSPHATE(V) 559097 N, Y 0.51 0.51 1.01 2 6.62946428571428 2 7.47828571428571 4.87347354846796 4.87347354846796 Yes 1.53448780216251 2.60481216581775 C18H16N2O O=C1NCCCc2ccccc2c3c1[nH]c4ccccc34 VKTUQWCXQLQHPS-UHFFFAOYSA-N 5,6,7,10-Tetrahydroindolo[2,3-f][4]benzazonin-9(8H)-one 566191 N, Y 0.885 0.426666666666667 0.843333333333333 24 5.22031447172619 24 5.05254910714286 6.53609303741994 6.53609303741994 Yes 5.46944031886262 0.773022825442721 -1.48354393027708 C23H22F2N6O3 CCN1C=C(C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12)c4nc5ccc(cc5[nH]4)[N+](=O)[O-] RZZFBQBYOJVYAG-UHFFFAOYSA-N 1-Ethyl-3-(6-nitrobenzimidazol-2-yl)-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4(1H)-quinolone 564406 N, Y 1.01 0.343333333333333 1.01 3 5.579375 3 5.579375 5.43260545330193 5.43260545330193 Yes 5.43 1.02701641927795 0.14676954669807 C23H23FN6O3 CCN1C=C(C(=O)c2cc(F)c(cc12)N3CCN(C)CC3)c4nc5ccc(cc5[nH]4)[N+](=O)[O-] ZJOYILLQBHYBAT-UHFFFAOYSA-N 1-Ethyl-3-(6-nitrobenzimidazol-2-yl)-6-fluoro-7-(4-methyl-1-piperazinyl)-4(1H)-quinolone 555660 N, Y 0.879565217391304 0.0969565217391304 0.836086956521739 23 5.72087053571429 23 5.72087053571429 4.10207655781939 4.10207655781939 Yes 5.17487499345713 1.39462792931281 1.6187939778949 C21H19FN6O4 CCN1C=C(C(=O)c2cc(F)c(nc12)N3CCNCC3)c4oc5cc(ccc5n4)[N+](=O)[O-] PQWNFMNMXNWVME-UHFFFAOYSA-N 1-Ethyl-3-(6-nitrobenzoxazol-2-yl)-6-fluoro-7-(piperazin-1-yl)-1,8-naphthyridine-4(1H)-one 562708 N, Y 1.01 0.676666666666667 1.01 3 5.23591666666667 3 5.23591666666667 4.07571571489991 4.07571571489991 Yes 6.01333333333333 1.28466189325358 1.16020095176676 C22H20FN5O3S CCN1C=C(C(=O)c2cc(F)c(cc12)N3CCNCC3)c4nc5ccc(cc5s4)[N+](=O)[O-] XFWZAFKIUTYVCP-UHFFFAOYSA-N 1-Ethyl-3-(6-nitrobenzothiazol-2-yl)-6-fluoro-7-(piperazin-1-yl)-4(1H)-quinolone 564459 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.43935416666667 3 5.43935416666666 5.09702107822044 5.09702107822044 Yes 1.06716336526624 0.342333088446224 C32H54N4O9 CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)NC1=NC(=O)N(C=C1)[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O JPLJBPNMWRHQML-KUNUQYKVSA-N (S)-5-(1-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-ylamino)-5-oxo-4-stearamidopentanoic acid 568119 Y 0.438571428571429 1.01 0.581428571428571 7 5.36639285714286 7 5.36253125 6.05513881938902 6.05513881938902 Yes 0.885616566350017 -0.69260756938902 C24H23N3O5 COc1cc2C(=O)N(CCNC3CC3)c4c(cnc5cc6OCOc6cc45)c2cc1OC YDGCIOJGKCUDER-UHFFFAOYSA-N 2,3-Methylenedioxy-8,9-dimethoxy-5-[2-(N-cyclopropylamino)ethyl]dibenzo[c,h][1,6]naphthyridin-6-one 566275 N, Y 0.438571428571429 0.438571428571429 0.581428571428571 7 5.06411317773378 7 5.25527157738095 5.67804896838526 5.67804896838526 Yes 0.925541784976092 -0.422777391004307 C23H19N5O5 COc1cc2C(=O)N(CCn3ccnn3)c4c(cnc5cc6OCOc6cc45)c2cc1OC HNEFVQQGCVQZPE-UHFFFAOYSA-N 2,3-Methylenedioxy-8,9-dimethoxy-5-[2-((1,2,3-triazol-1-yl)amino)ethyl]dibenzo[c,h][1,6]naphthyridin-6-one 557465 Y 0.438571428571429 1.01 0.581428571428571 7 5.04693571428572 7 5.036075 5.08530468269608 5.08530468269608 Yes 0.99031922652273 -0.0492296826960805 C25H27N3O7 COc1cc2C(=O)N(CCN(CCO)CCO)c3c(cnc4cc5OCOc5cc34)c2cc1OC OFDLUDCFZPKFLD-UHFFFAOYSA-N 2,3-Methylenedioxy-8,9-dimethoxy-5-[2-[(bis(2-hydroxyethyl))amino]ethyl]dibenzo[c,h][1,6]naphthyridin-6-one 562771 Y 1.01 1.01 0.76 4 7.6796796875 4 7.6796796875 5.7740570900556 5.7740570900556 Yes 1.33003182471583 1.9056225974444 C41H47NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H]6NC(O)Oc7ccccc67)C(=C1C5(C)C)C DZHVUCZVUATVCK-KZWCOKMTSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R)-2-hydroxy-2-[(4S)-2-hydroxy-3,4-dihydro-2H-1,3-benzoxazin-4-yl]acetyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 559189 Y 1.01 1.01 1.01 3 6.29590625 3 6.29590625 6.98349456748037 6.98349456748037 Yes 0.901540939018952 -0.68758831748037 C42H49NO15 COC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 KVQSQHSOKVXGNP-GBMYMWMNSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-[(methoxycarbonyl)amino]-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 557560 Y 1.01 1.01 1.01 1 7.56357142857143 1 7.56357142857143 7.60332804411604 7.60332804411604 Yes 0.99477115608929 -0.0397566155446096 C48H52N2O14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)N4CC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)c7ccccc7)c8ccccc8)C(=C1C6(C)C)C ACANRFWZNZUZIF-MBDCNCGYSA-N (1S,2S,4S,7R,9S,10S,12R,15S)-12-(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-15-{[(2S,3R)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-4-yl aziridine-1-carboxylate 561101 Y 1.01 1.01 1.01 1 7.32937500000001 1 7.32937500000001 6.8518993842978 6.8518993842978 Yes 1.06968514698223 0.47747561570221 C47H51NO15 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)N4CC4)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@@H](O)[C@H](CC(=O)c7ccccc7)c8occc8)C(=C1C6(C)C)C DDSCHXYASFNOIZ-BEIFNZCESA-N (1S,2S,4S,7R,9S,10S,12R,15S)-12-(acetyloxy)-2-(benzoyloxy)-15-{[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-4-yl aziridine-1-carboxylate 557563 Y 0.176666666666667 1.01 0.51 6 5.91925 6 5.91925 4.87927267784406 4.87927267784406 Yes 3.04239646311551 1.21314187396788 1.03997732215594 C18H15N3O3 COc1ccc(cc1OC)c2oc(nn2)c3c[nH]c4ccccc34 ISZDXFWIXVXXDU-UHFFFAOYSA-N 2-(3,4-dimethoxyphenyl)-5-(1H-indol-3-yl)-1,3,4-oxadiazole 537924 N, Y 0.41 0.61 0.61 5 5.0725 5 5.0725 4.85138548061561 4.85138548061561 Yes 1.04557760257722 0.22111451938439 C33H42ClF3N4O5S CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]3CCN(Cc4ccc(OCCCN(C)C)c(Cl)c4)C3.OC(=O)C(F)(F)F VKJRNMYJZGTSMB-YLQNXEDKSA-N TCMDC-140291 535509 N, Y 0.295714285714286 0.152857142857143 0.152857142857143 7 6.20116517857143 7 5.34709375 5.27707656334258 5.29078496236324 Yes 1.0106428040522 0.0563087876367598 C24H22N4O3S COc1ccc(cc1OC)C2CC(=NN2C(=O)CNc3cccc(c3)C#N)c4cccs4 RQLFVHLXZVORGV-UHFFFAOYSA-N TCMDC-125050 538911 N, Y 0.385 0.26 0.76 8 6.5865 8 6.08472321428571 5.18046899230074 5.07233499356415 Yes 1.19959017336317 1.01238822072157 C40H29Cl3N4O2S Cl.COc1ccc2nc3cc(Cl)ccc3c(Nc4ccc(Sc5ccc(Nc6c7ccc(Cl)cc7nc8ccc(OC)cc68)cc5)cc4)c2c1 YXYXFZQIPISXPM-UHFFFAOYSA-N TCMDC-137673 529986 N, Y 0.343333333333333 0.676666666666667 0.176666666666667 6 5.81355146329365 6 5.74438392857143 5.05100722483321 5.05100722483321 Yes 1.13727493802211 0.69337670373822 C25H28ClN3O4 COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NC(=O)c4ccc(Cl)c(OC)c4)c2c1 JBZSXANHHGGDQQ-QHCPKHFHSA-N TCMDC-141113 531831 Y 0.21 1.01 0.21 5 6.91225375 5 6.91225375 4.20821338015833 4.20821338015833 Yes 1.64256256172541 2.70404036984167 C28H33N3O8 COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCC4COc5ccccc5O4)c2c1.OC(=O)C(=O)O LTLDLORUPQPBFG-ZAXUKBGBSA-N TCMDC-140733 527498 N, Y 0.21 0.41 0.21 5 5.02875 5 5.02875 4.73832218808076 4.73832218808076 Yes 1.0612933862222 0.29042781191924 C28H28ClF3N6O6 CC1CN(CC(C)N1)C2=C(Cl)C(=O)N(C\C=C\c3ccc(NC(=O)c4ccc(cc4)[N+](=O)[O-])cc3)N=C2.OC(=O)C(F)(F)F GPZPMJUQUSEMNZ-BJILWQEISA-N TCMDC-132467 530498 N, Y 0.385 0.635 0.135 8 5.82440364583333 8 5.5126875 3.49327946975986 3.06604653282774 Yes 1.79797907206444 2.44664096717226 C21H15ClF6N2O2 CC1=C(Cl)C(=O)C(=C(C)N1)c2ccc(OCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)nc2 JHWFACBPRWEMPY-UHFFFAOYSA-N TCMDC-135814 538124 N, Y 0.21 0.41 0.21 5 6.89086875 5 6.91290625 3.93147533142288 3.93147533142288 Yes 1.75834913543717 2.98143091857712 C27H26O9 COc1cc(C=C)cc2C(=O)Oc3c(cc(OC)c4c(O)ccc([C@H]5O[C@H]([C@H](C)O)[C@H](O)[C@H]5O)c34)c12 XCWHINLKQMCRON-JKKZOLLESA-N TCMDC-141972 537716 N, Y 0.385 0.385 0.135 8 5.2291015625 8 5.129328125 4.60224799490918 4.3192822270269 Yes 1.18754178481425 0.8100458979731 C27H26F6N4O4S OC(=O)C(F)(F)F.FC(F)(F)c1cccc(c1)C(=O)NCCN2CCC(CC2)NC(=O)c3ccc(s3)c4ccccn4 VBTQQBBEZGHPGN-UHFFFAOYSA-N TCMDC-141952 537030 N, Y 0.385 0.51 0.135 8 5.557546875 8 6.44288504464286 4.73787684979609 4.59271234208888 Yes 1.40284968113472 1.85017270255398 C23H24N6O4 COc1ccc(Nc2nccc(n2)N3CCC(C3)NC(=O)Nc4ccc5OCOc5c4)cc1 VZCYRGSRIUXUTC-UHFFFAOYSA-N TCMDC-133617 530440 N, Y 0.438571428571429 0.581428571428571 0.152857142857143 7 6.63226020408163 7 6.90489136904762 5.0849481371657 5.27998904465043 Yes 1.30774729088567 1.62490232439719 C22H24N4O5S Cc1ccc(c(O)c1C)c2cc([nH]n2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4 KFZDOLBWOBFWRN-UHFFFAOYSA-N TCMDC-124306 534917 N, Y 0.385 0.385 0.385 8 6.09387760416667 8 6.23978645833333 4.97059093547072 5.09330844660506 Yes 1.22509495031514 1.14647801172827 C29H29N5O5 Cn1c(NC(=O)C2CCC(CNC(=O)c3ccc(O)c(c3)c4cccc(c4)[N+](=O)[O-])CC2)nc5ccccc15 RKTZCUHFKFAJSA-UHFFFAOYSA-N TCMDC-140883 533211 N, Y 1.01 0.176666666666667 0.343333333333333 6 5.854065625 6 6.1781890625 4.16306198035133 4.11610417419204 Yes 1.50097976169729 2.06208488830796 C32H42F4N8O4 OC(=O)C(F)(F)F.Oc1ccc(CCNc2nc(NCCCOc3cc(CN4CCCCC4)ccc3F)nc(n2)N5CCNCC5)cc1 NIPUQMLDZWBFOG-UHFFFAOYSA-N TCMDC-134044 540023 N, Y 0.295714285714286 0.152857142857143 0.152857142857143 7 4.46581632653061 7 4.99807142857143 4.79991968521418 4.85844864326358 Yes 1.02873814164969 0.13962278530785 C27H22N6O4 CC1=C(C(c2ccc(cc2)[N+](=O)[O-])n3ncc(C(=O)Nc4ccccc4)c3N1)C(=O)Nc5ccccc5 YSGUZVNDNWQTED-UHFFFAOYSA-N TCMDC-125283 539095 N, Y 0.385 0.26 0.135 8 5.52959375 8 5.87971875 3.82872217613256 3.92336102761612 Yes 1.49864330827912 1.95635772238388 C25H30Cl2F3N3O3 CC(C)CN1CCCN(Cc2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)CC1.OC(=O)C(F)(F)F YAFJCBXJGRBFMH-UHFFFAOYSA-N TCMDC-141825 536064 N, Y 0.373636363636364 0.555454545454546 0.100909090909091 11 5.24490909090909 11 5.18375 4.94585165326469 5.32914136068011 Yes 0.972717676105789 -0.145391360680109 C20H26ClN5O2 COc1cc(N)c(Cl)cc1C(=O)NCC2CCN(CC2)c3nc(C)cc(C)n3 SDYBCXRHDHYGFM-UHFFFAOYSA-N GNF-Pf-4013, TCMDC-124850 1355819 N, Y 0.454444444444444 0.121111111111111 0.787777777777778 9 5.81779067460317 9 5.56762053571429 4.5548881947339 4.24885442351363 Yes 1.3103815713013 1.31876611220066 C41H43BrF2N4O8 CCN(CC)CCN(Cc1ccc(cc1)c2ccc(Br)cc2)C(=O)CN3C(=NC(=O)c4ccccc34)CCc5cccc(F)c5F.OC(C(O)C(=O)O)C(=O)O XBEJPROMFJZJFV-UHFFFAOYSA-N TCMDC-141305 699607 N, Y 1.01 0.76 1.01 4 4.70635974702381 4 5.90565625 4.55713734064287 4.55713734064287 Yes 1.29591359850631 1.34851890935713 C25H21BrN8O4 Cc1ccc(Nc2nc(N\N=C\c3cc4OCOc4cc3Br)nc(Nc5ccc(cc5)[N+](=O)[O-])n2)cc1C PRAOFIDDTADDKC-KKMKTNMSSA-N TCMDC-124185 699613 N, Y 0.343333333333333 0.843333333333333 0.176666666666667 6 5.2288244047619 6 6.00244196428571 4.83362457078306 4.83362457078306 Yes 1.24180971781871 1.16881739350265 C24H26N6O3 [O-][N+](=O)c1ccc(N2CCCC[C@@H]2C(=O)N3CCN(CC3)c4ncccn4)c5ccccc15 RPTWFQIPPPIVQG-JOCHJYFZSA-N TCMDC-135504 1355783 N, Y 0.438571428571429 0.295714285714286 0.724285714285714 7 5.03928571428571 7 5.56762053571428 3.35538651915177 2.89368036156422 Yes 1.92406203866436 2.67394017415006 C44H48F5N3O8 CCN1CCC(CC1)N(Cc2ccc(cc2)c3ccc(cc3)C(F)(F)F)C(=O)CN4C(=CC(=O)C5=C4CCCC5)CCc6cccc(F)c6F.OC(C(O)C(=O)O)C(=O)O RCXRQMPNYSSKML-UHFFFAOYSA-N TCMDC-141326 1355798 N, Y 0.454444444444444 0.898888888888889 0.787777777777778 9 5.81779067460317 9 5.56762053571429 4.43794825119266 4.09905933954048 Yes 1.3582678547753 1.46856119617381 C42H43F5N4O8 CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C(=NC(=O)c4ccccc34)CCc5cc(F)cc(F)c5.OC(C(O)C(=O)O)C(=O)O SHNKQYQFTTVHJX-UHFFFAOYSA-N TCMDC-140956 536347 N, Y 0.41 0.21 0.61 5 3.8739625 5 5.12725 4.56136082610334 4.56136082610334 Yes 1.12406147977995 0.56588917389666 C29H42N6O6 CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc2ncccn2)N(O)C=O UOCPXTAKXHLMHI-DSITVLBTSA-N TCMDC-137323 541137 N, Y 0.438571428571429 0.581428571428571 0.152857142857143 7 5.29652678571429 7 5.029828125 5.26227932284672 5.07860207689509 Yes 0.990396185572997 -0.0487739518950905 C23H27ClFN7O3 Cl.COc1nc2c(ccnc2cc1F)N3CCN(CCNCc4ccc5OCC(=O)Nc5n4)CC3 RAUKHSUJLDWQMJ-UHFFFAOYSA-N TCMDC-135208 541972 N, Y 0.51 0.26 0.26 4 4.96534933035714 4 5.39861160714286 4.65542589882341 4.65542589882341 Yes 1.15963860760995 0.743185708319451 C25H27Cl3F3N3O4 OC(=O)C(F)(F)F.Clc1ccc(cc1Cl)C(=O)N[C@H]2CCN(CCc3ccc(O[C@H]4CCNC4)c(Cl)c3)C2 TZVUITDBTJGENS-APTPAJQOSA-N TCMDC-141068 536142 N, Y 0.454444444444444 0.343333333333333 0.121111111111111 9 5.37473148148148 9 5.6809375 4.2234203345251 4.48082718203224 Yes 1.2678323151538 1.20011031796776 C22H25Cl2N3O2 COc1cccc(CN2CCC3(CC2)CN(C3)C(=O)Nc4ccc(Cl)c(Cl)c4)c1 SESYAVRMJKBYJA-UHFFFAOYSA-N TCMDC-136484 532786 N, Y 0.295714285714286 0.724285714285714 0.152857142857143 7 5.0664075255102 7 5.49630803571428 5.22333017941638 5.43855026632867 Yes 1.01062006721593 0.0577577693856117 C27H26N2O7 COc1ccc(cc1)C2C(C(=O)Nc3ccc4OCOc4c3)c5cc(OC)c(OC)cc5C(=O)N2C NWQVNWBVWMMUOH-UHFFFAOYSA-N TCMDC-123593 536420 N, Y 1.01 0.41 0.21 5 4.83240089285714 5 5.84602232142857 3.71312752680284 3.1909132528684 Yes 1.83208437777913 2.65510906856017 C36H45N7O5 COc1cc2nc(nc(N)c2cc1OC)N3CCC(CNC(=O)c4ccc(cc4)c5ccc(cc5OCCN(C)C)C(=O)N(C)C)CC3 UOOOKRKXVFZRGK-UHFFFAOYSA-N TCMDC-138760 529775 N, Y 0.3225 0.885 0.1975 16 7.652375 16 7.652375 6.53363949793224 6.51898792141561 Yes 1.17385936164433 1.13338707858439 C29H41ClN2O4 Cl.CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4NCCc5cc(OC)c(OC)cc45 HUEYSSLYFJVUIS-UHFFFAOYSA-N GNF-Pf-5190, TCMDC-125849 527045 N, Y 0.0869230769230769 0.497179487179487 0.18948717948718 39 4.97258830128205 39 5.02023409090909 4.71368363804667 4.70015876092731 Yes 1.06809883373357 0.320075329981781 C23H26N6O3S Cc1ccc(cc1S(=O)(=O)N2CCN(CCO)CC2)c3nnc4c5ccccc5c(C)nn34 DYSVLVHLRSMYFF-UHFFFAOYSA-N SID4258504, TCMDC-124482 531972 N, Y 0.438571428571429 0.581428571428571 0.152857142857143 7 4.53938839285714 7 5.26028125 3.34478913201394 3.29335678871888 Yes 1.59724001602822 1.96692446128112 C19H23BrClN5O3 Cl.COc1cc(Cc2c(C)nc3nc(N)nc(N)c3c2C)c(Br)c(OC)c1OC MUVJTBNIYPCNII-UHFFFAOYSA-N TCMDC-137644 531865 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 6.29235395408164 7 5.86203125 4.85660842085439 4.96775142625964 Yes 1.18001702319749 0.89427982374036 C23H22F6N4O3S CN1CCCc2ccc(NC(=O)c3ccc(s3)c4cc(nn4C)C(F)(F)F)cc2C1.OC(=O)C(F)(F)F MNIQGCQCXCQQLD-UHFFFAOYSA-N TCMDC-133945 525520 N, Y 0.343333333333333 0.343333333333333 0.176666666666667 6 5.174625 6 5.46340625 4.70429012054081 4.70429012054081 Yes 1.16136677585946 0.759116129459191 C23H27Cl2N5O2S Cl.COc1ccc2ncc(Cl)c(CCN3CC[C@@H](CNCc4cc5SCOc5cn4)C3)c2n1 BWKBJCIBHUQINW-RSAXXLAASA-N TCMDC-135904 533435 N, Y 0.21 0.41 0.41 5 5.58163125 5 5.11578125 4.5154388451721 4.5154388451721 Yes 1.13295327993862 0.6003424048279 C35H41F3N4O8 CC(C)(C)COC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC3CCN(Cc4ccc(O)cc4)C3)cc1.OC(=O)C(F)(F)F NEKJMSXZKQNFMK-ZOBDXOMCSA-N TCMDC-135356 699593 N, Y 1.01 0.176666666666667 0.343333333333333 6 3.98942385912698 6 5.17821875 4.65911292822807 4.65911292822807 Yes 1.11141730835216 0.51910582177193 C23H19BrN8O4 COc1ccc(Nc2nc(N\N=C\c3cc(Br)ccc3O)nc(Nc4ccc(cc4)[N+](=O)[O-])n2)cc1 JNCYFBTYCCIXKB-DHRITJCHSA-N TCMDC-124182 528607 N, Y 0.343333333333333 0.176666666666667 0.176666666666667 6 6.99864345238095 6 7.93335267857143 5.45737502870807 5.45737502870807 Yes 1.45369387972032 2.47597764986336 C18H13BrF3N5O3 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C#C)n2cnc3c(Nc4cc(Br)cc(c4)C(F)(F)F)ncnc23 GCFZSJUBBHUVOO-LSCFUAHRSA-N TCMDC-135185 541545 Y 0.438571428571429 1.01 0.152857142857143 7 4.57375637755102 7 5.57187723214286 4.49284239694755 4.35975427506955 Yes 1.27802552176039 1.21212295707331 C23H21N5O3S Nc1ncc(cc1S(=O)(=O)N2CCOCC2)c3ccc4nccc(c5ccncc5)c4c3 OQJDYXLXTBJQLR-UHFFFAOYSA-N TCMDC-134180 537863 N, Y 0.343333333333333 0.343333333333333 0.51 6 6.63078794642857 6 6.93758482142857 5.05500015152574 5.05500015152574 Yes 1.3724202994009 1.88258466990283 C32H45N5O5 CC(C)C[C@H](NC(=O)c1cccc(OCCN2CCOCC2)c1)C(=O)N[C@@H](CCc3ccccc3)\C=N\N(C)C(=O)C WHJOOGLIQAOEAT-KMSLVQSASA-N TCMDC-135821 537616 N, Y 0.21 0.41 0.21 5 6.2708825 5 6.93285416666667 5.19904865131128 5.19904865131128 Yes 1.33348514923362 1.73380551535539 C27H25N5O7 CC(C)(C)c1ccc(CNC(=O)COc2ccc(cc2[N+](=O)[O-])c3oc(nn3)c4cccc(c4)[N+](=O)[O-])cc1 WXWXHMPNSKANFA-UHFFFAOYSA-N TCMDC-134986 536805 N, Y 0.385 0.76 0.135 8 5.063584375 8 5.276928125 5.46943840669602 5.31604344152182 Yes 0.992642024665129 -0.0391153165218192 C27H24N6O3 COc1ccc(CCN2C(=N)C(=CC3=C2N=C4C=CC=CN4C3=O)C(=O)NCc5cccnc5)cc1 USGZBIAKROQECZ-UHFFFAOYSA-N TCMDC-124471 532574 N, Y 0.106153846153846 0.356153846153846 0.240769230769231 52 6.76596933379121 52 6.82745706168832 4.78442274523855 4.80794709288286 Yes 1.42003581357934 2.01950996880546 C22H24N4O5S CC1CN(CC(C)O1)S(=O)(=O)c2ccc(NC(=O)c3cc(n[nH]3)c4ccccc4O)cc2 NBKLJDOWJLNSOU-UHFFFAOYSA-N SID865129, TCMDC-125195 535687 N, Y 1.01 0.232222222222222 0.343333333333333 9 4.26894477513228 9 5.493875 4.9598486577233 4.9598486577233 Yes 1.10766988654888 0.5340263422767 C25H23ClN8O4 Cc1ccc(Nc2nc(NN=Cc3oc(cc3)c4ccc(cc4)[N+](=O)[O-])nc(n2)N5CCOCC5)cc1Cl UANOSVAUVVZVOP-UHFFFAOYSA-N GNF-Pf-1995, TCMDC-123853 540560 N, Y 0.282727272727273 0.646363636363636 0.100909090909091 11 5.26244128787879 11 5.46617113095238 4.81875081870302 4.73069944023367 Yes 1.15546785417473 0.73547169071871 C27H30ClFN4O3 Cl.COc1cc(F)c2ncc(C#N)c(CCN3CCC(CC3)NCc4ccc5OCCOc5c4)c2c1 IMXHONGQIJILET-UHFFFAOYSA-N TCMDC-135367 538884 N, Y 0.385 0.385 0.135 8 5.57993526785714 8 5.01812946428572 4.14054498078844 3.26893687592357 Yes 1.5350952480133 1.74919258836215 C24H27Cl2FN6O3 Cl.COc1nc2c(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c(Cl)cnc2cc1F XYAGYSUDXBVFLK-UHFFFAOYSA-N TCMDC-135766 537944 N, Y 0.152857142857143 0.295714285714286 0.295714285714286 7 5.69567857142857 7 5.63639174107143 3.66163055375745 3.33849772223901 Yes 1.68830180818314 2.29789401883242 C39H56N2O7S CCCCOc1cc(OC)c2ccccc2c1CCNCCCCNCCc3c(OCCCC)cc(OC)c4ccccc34.CS(=O)(=O)O WIFOAVOWWCMCLB-UHFFFAOYSA-N TCMDC-137845 535180 N, Y 0.51 0.76 0.135 8 7.07747823660714 8 7.11216741071429 5.41409523599791 5.30311167226563 Yes 1.34113099068038 1.80905573844866 C23H28ClN7O2S Cl.COc1ccc2nccc(N3CCN(CCNCc4ccc5SCC(=O)Nc5n4)CC3)c2n1 QWFUJKSIMSMGRP-UHFFFAOYSA-N TCMDC-141967 539012 N, Y 0.176666666666667 0.843333333333333 0.176666666666667 6 5.91429315476191 6 5.5579375 4.30629213348626 4.38930297661302 Yes 1.26624603715298 1.16863452338698 C27H33N3O2 COc1ccccc1C2CCN(CC2)C3CCC(CC3)NC(=O)c4cc5ccccc5[nH]4 XZHIRYLLXNALKS-UHFFFAOYSA-N TCMDC-132889 535606 N, Y 0.438571428571429 0.867142857142857 0.152857142857143 7 5.56141326530612 7 5.59036383928572 4.48615903538615 4.14190137138078 Yes 1.34970955076655 1.44846246790494 C24H29ClN6O3 Cl.COc1ccc2nccc(N3CCC(CCNCc4ccc5OCC(=O)Nc5n4)CC3)c2n1 QUHNXKZHYYAQOY-UHFFFAOYSA-N TCMDC-141943 542258 N, Y 0.314347826086957 0.249130434782609 0.42304347826087 46 6.09020785131988 46 6.02923806335034 3.8267925007053 3.71891430083411 Yes 1.62123608548819 2.31032376251623 C29H37N3O3 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4NCCc5c4[nH]c6ccc(O)cc56 JRVWIILYWSBUMC-UHFFFAOYSA-N SID92763412, TCMDC-138263 533203 N, Y 0.343333333333333 0.176666666666667 0.51 6 6.33052752976191 6 6.54024107142857 5.11487904595718 5.11487904595718 Yes 1.27866974226849 1.42536202547139 C32H44N6O5 CC(C)C[C@H](NC(=O)c1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H](CCc3ccccc3)\C=N\N4CCNC4=O ONTWDMYHWXVCHK-HMRYJIOJSA-N TCMDC-136156 534544 N, Y 0.26 0.26 0.26 4 6.11718995535714 4 5.74438392857143 4.00243303013702 4.00243303013702 Yes 1.43522299694163 1.74195089843441 C26H33N5O2 COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCc4ccc5CCCNc5n4)c2c1 RBBMMMJYPLTDJJ-VWLOTQADSA-N TCMDC-141460 537003 N, Y 1.01 0.51 0.51 2 6.14494583333334 2 6.14494583333334 5.82757845341697 5.82757845341697 Yes 1.05445956368554 0.31736737991637 C44H62ClN7O10 O.Cl.CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN2C(=O)COc3ccc(cc23)C(=O)O)C(=O)NC(CC4CCCCC4)C(O)CC(=O)NCCCn5ccnc5 UTWVZRSGLMSRGI-ZNNHZVKZSA-N TCMDC-131640 533720 N, Y 0.51 0.51 0.135 8 5.69647079613095 8 5.53800595238096 3.6762471158537 3.58987122705918 Yes 1.54267537805741 1.94813472532178 C24H16F3N5OS Cc1nnsc1C(=O)Nc2cccc(c2)c3ccc(cc3)c4nc5cc(ccc5[nH]4)C(F)(F)F NHQADJKWMJULSS-UHFFFAOYSA-N TCMDC-137088 528801 N, Y 0.09 0.31 0.29 50 5.40378666666667 50 5.47902768640351 5.34358557995373 5.38166570702979 Yes 1.01809142088602 0.0973619793737193 C20H19ClN4O5S Oc1ccc(Cl)cc1c2cc([nH]n2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4 GDVYWOZPTMXQGS-UHFFFAOYSA-N SID26671054, TCMDC-125204 536675 N, Y 0.26 0.51 0.26 4 5.02514508928571 4 5.05516517857143 5.3315183440571 5.3315183440571 Yes 0.948166141865813 -0.27635316548567 C31H39N3O3 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3cc(nc4ccc(OC)cc34)N5CCC(O)(CC5)c6ccccc6 SSDMHQQERIVJDU-UFZJNTIGSA-N TCMDC-141438 527663 N, Y 0.385 0.135 0.135 8 5.1674671875 8 5.692271875 4.85298274911283 4.87994623504764 Yes 1.16646200610127 0.812325639952359 C27H30N6O3 Cc1ccc(CNC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(CCCN5CCOCC5)C2=N)cc1 DGNYYJQNUMWKDP-UHFFFAOYSA-N TCMDC-125409 526091 N, Y 0.51 0.135 0.135 8 6.43879743303571 8 6.59266071428571 5.07874806616021 5.05838158530501 Yes 1.30331423264664 1.53427912898071 C25H30Cl2FN5O2 Cl.COc1nc2c(CCN3CCC(CC3)NCc4ccc5OCCNc5c4)c(Cl)cnc2cc1F AQVDUWVMBSGCIG-UHFFFAOYSA-N TCMDC-135768 535131 Y 0.41 1.01 0.21 5 5.73740416666667 5 5.48803125 4.02829924996261 4.02829924996261 Yes 1.36236930512323 1.45973200003739 C27H39N3O2 CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c3cc(nc4ccc(OC)cc34)N5CCCC(C)(C)C5 QPZZSPOFTCOPQR-QLFMASBFSA-N TCMDC-141423 537387 N, Y 0.454444444444444 0.565555555555556 0.121111111111111 9 5.94809791666667 9 6.34398883928571 4.84730522691289 4.84169062436931 Yes 1.31028381023666 1.5022982149164 C25H30ClFN4O3 Cl.COc1ccc2ccc(F)c(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1 VWHKVLKTYURSDT-UHFFFAOYSA-N TCMDC-136226 528662 N, Y 0.21 0.61 0.21 5 5.27442767857143 5 5.27442767857143 5.37216637371867 5.37216637371867 Yes 0.981806465334843 -0.0977386951472399 C28H27N3O5 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](COC(c3ccccc3)(c4ccccc4)c5ccccc5)[C@@H](O)[C@@H]2O HBSWNLITKAXWOI-URBBEOKESA-N TCMDC-131864 538627 N, Y 0.51 0.76 0.135 8 6.3930078125 8 6.52163541666667 3.72013070093514 2.96993630680073 Yes 2.1958839325049 3.55169910986594 C25H28Cl2FN5O2S Cl.COc1cc(F)c2ncc(Cl)c(CCN3CCC(CC3)NCc4ccc5SCC(=O)Nc5n4)c2c1 XUUKXPZXKYDELV-UHFFFAOYSA-N TCMDC-134318 533598 N, Y 1.01 0.61 0.41 5 6.60558214285714 5 6.50954017857143 4.16581682230498 4.16581682230498 Yes 1.56260835659347 2.34372335626645 C39H45N9O6 CCOC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c3ccc(cc3)N(C)Cc4cnc5nc(N)nc(N)c5n4 NGGHXNKNYCBLLL-KYJUHHDHSA-N TCMDC-137288 535785 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 5.08001849489796 7 5.2626875 4.35687529544899 4.61050862755995 Yes 1.14145486433787 0.65217887244005 C26H34F3N7O2 Cc1cc2ncn(c3ccnc(n3)N4CCN(CCCN5CCCC5)CC4)c2cc1C.OC(=O)C(F)(F)F SBEOUNCYTDEWGG-UHFFFAOYSA-N TCMDC-136311 543113 N, Y 0.385 0.135 0.135 8 5.49317767857143 8 5.53015625 4.26946653691654 4.11883580530002 Yes 1.34265032922262 1.41132044469998 C28H32Cl2N4O Cl.Clc1cccc2cc([nH]c12)C(=O)NC3CCC(CCN4CCc5ccc(cc5CC4)C#N)CC3 NUSJLFITKATZPE-UHFFFAOYSA-N TCMDC-139685 529851 N, Y 0.343333333333333 0.51 0.176666666666667 6 5.77030729166667 6 5.26340625 5.32112292796329 5.32112292796329 Yes 0.989153289870456 -0.0577166779632901 C26H28FN5O3 COc1ccc2ncc(F)c([C@@H](O)CN3CCC(CC3)NCc4cc5CCOc5c(c4)C#N)c2n1 HVFIFDITXVRSON-QFIPXVFZSA-N TCMDC-136078 540179 N, Y 0.343333333333333 0.676666666666667 0.51 6 5.07692857142857 6 5.07692857142857 5.70698033432441 5.70698033432441 Yes 0.889599801298347 -0.63005176289584 C28H43N5O6 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCCN2CCOCC2)cc1)\C=N\N3CCOC3=O ZZLFHPDWOJPCGW-DINSYBFXSA-N TCMDC-136170 699630 N, Y 1.01 0.26 0.26 4 4.175921875 4 5.17821875 3.73227634677703 3.73227634677703 Yes 1.38741568653447 1.44594240322297 C22H16Cl2N8O3 Oc1c(Cl)cc(Cl)cc1\C=N\Nc2nc(Nc3ccccc3)nc(Nc4ccc(cc4)[N+](=O)[O-])n2 XXARSXYTCIJXTA-BRJLIKDPSA-N TCMDC-123854 528039 N, Y 0.438571428571429 0.295714285714286 0.724285714285714 7 5.25279017857143 7 5.25279017857143 4.52735294531979 4.387369926756 Yes 1.19725262885578 0.86542025181543 C47H47Cl3N4O5 Cl.Clc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)NCCCCN3CCC(CC3)c4ccc5CCCCc5c4OC(=O)c6ccc(NC(=O)c7ccc(Cl)cc7)cc6 FVVNRQDDXPDMGX-UHFFFAOYSA-N TCMDC-138644 1355842 N, Y 0.438571428571429 0.581428571428571 0.724285714285714 7 5.73154910714286 7 5.56762053571429 4.44937111073138 4.09905933954048 Yes 1.3582678547753 1.46856119617381 C42H43F5N4O8 CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)CN3C(=NC(=O)c4ccccc34)CCc5c(F)cccc5F.OC(C(O)C(=O)O)C(=O)O BZFJDUWSABLETR-UHFFFAOYSA-N TCMDC-140950 541999 N, Y 0.51 0.135 0.135 8 5.1670703125 8 5.1670703125 5.28414486797876 5.22381836599067 Yes 0.989136671776315 -0.0567480534906695 C25H25ClN4O3 CC(C)(C)c1nn(c2NC(=O)C(=Cc12)CNCc3ccc4OCOc4c3)c5ccc(Cl)cc5 NBIUPTMXYVDZGG-UHFFFAOYSA-N TCMDC-136662 526785 N, Y 0.21 0.41 0.61 5 6.84198035714286 5 7.24234821428571 3.998571908107 3.998571908107 Yes 1.81123370561426 3.24377630617871 C41H41FN6O7 CCOC(=O)CC[C@@H](NC(=O)c1ccc(NCc2ccc3ccc4N=C(C)NC(=O)c4c3c2)cc1F)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)OCC CWUJMRMTAQQRBT-GPOMZPHUSA-N TCMDC-137320 528535 N, Y 0.317692307692308 0.240769230769231 0.0869230769230769 13 5.59198695054945 13 5.90790178571429 4.34737508024744 4.324219658854 No 1.36623535615672 1.58368212686029 C20H23N5O4 CCC1=C(C)N=C(NC1=O)n2nc(C)cc2NC(=O)c3ccc(OC)cc3OC GUAZTEOBIPGLKZ-UHFFFAOYSA-N TCMDC-124937 537223 N, Y 0.454444444444444 0.676666666666667 0.121111111111111 9 6.27365178571429 9 5.60842410714286 4.90374904868689 4.94585806793515 Yes 1.13396381984822 0.662566039207706 C25H29ClFN5O2S Cl.COc1ccc2ncc(F)c(CCN3CCC(CC3)NCc4cnc5SCC(=O)Nc5c4)c2c1 VUNPNGDORKCYCE-UHFFFAOYSA-N TCMDC-134490 525067 N, Y 0.385 0.135 0.26 8 5.41698828125 8 5.5888515625 4.42488914889474 4.26601016865166 Yes 1.31008866400955 1.32284139384834 C31H36N8O4 CCn1c(nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN(C(C)C)C(C)C)cc4)c3)cc12)c5nonc5N BKBUNKPDASGAMW-UHFFFAOYSA-N TCMDC-135777 541494 N, Y 0.282727272727273 0.373636363636364 0.555454545454546 11 5.25297226731602 11 5.08146556122449 4.49580079672023 4.20358677255397 Yes 1.20884041086112 0.877878788670522 C36H53F3N4O3 CC(C)CNCc1cccc(c1)c2ccc(CN(CCCN3CCN(C)CC3)C(=O)CCC4CCCC4)cc2.OC(=O)C(F)(F)F SEHCHYURLNAVOE-UHFFFAOYSA-N TCMDC-140558 542467 N, Y 0.26 0.76 0.26 4 5.143125 4 5.6809375 4.07351693255499 4.07351693255499 Yes 1.39460264780017 1.60742056744501 C29H39F3N4O3 CC[C@H](C)CNC(=O)c1cccc(n1)c2ccc(CN3CCC(CC3)N4CCCC4)cc2.OC(=O)C(F)(F)F JWAHYMLPFLSAHG-BOXHHOBZSA-N TCMDC-134249 533592 N, Y 0.385 0.135 0.51 8 4.85724497767857 8 5.34558035714286 5.31985644232634 5.33847786155187 Yes 1.00133043458738 0.00710249559098664 C36H44N6O5 COCCNc1nc(nc2cc(OC)c(OC)cc12)N3CCC(CNC(=O)c4ccc(cc4)c5ccc(cc5C)C(=O)N(C)C)CC3 PKQVPRKKGISJNG-UHFFFAOYSA-N TCMDC-138729 529335 N, Y 1.01 0.41 0.61 5 6.17556160714286 5 6.66912946428572 5.6473490788211 5.6473490788211 Yes 1.18093097685364 1.02178038546462 C34H38N4O10S2 COC(=O)C(=C(C)C)N1[C@H](SS[C@@H]2[C@H](NC(=O)OCc3ccccc3)C(=O)N2C(=C(C)C)C(=O)OC)[C@H](NC(=O)OCc4ccccc4)C1=O ICLZRQPYINZUHY-XCQPVXNCSA-N TCMDC-132119 537272 N, Y 0.438571428571429 0.295714285714286 0.152857142857143 7 5.40383482142857 7 5.5579375 4.26490215866457 4.4482367222023 Yes 1.24946981177034 1.1097007777977 C23H27Cl2N3O2 CN1C(C)(C)CC(CC1(C)C)NC(=O)c2oc(cc2)c3cc4cc(Cl)c(Cl)cc4[nH]3 WBKYETBPSKNNCE-UHFFFAOYSA-N TCMDC-139159 525410 Y 1.01 1.01 1.01 4 6.09464955357143 4 6.07394642857143 3.8881067966326 3.8881067966326 Yes 1.56218610914493 2.18583963193883 C43H54N4O11S CCC1=C[C@@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC.OS(=O)(=O)O BGSBVMSTWDEMNA-DSLGMBOJSA-N TCMDC-137769 527383 Y 0.21 1.01 0.41 5 6.10583482142857 5 6.10583482142857 4.99244710726778 4.99244710726778 Yes 1.22301442363605 1.11338771416079 C28H43N5O5 CC(C)C[C@H](NC(=O)c1ccc(OCCN2CCOCC2)cc1)C(=O)NC(\C=N\N3CCCC3=O)C(C)C DDHBRGLCPKGEBM-SOLJTIHWSA-N TCMDC-136276 541441 Y 0.21 1.01 0.21 5 6.10666785714285 5 5.78814285714285 5.04141582405007 5.04141582405007 Yes 1.14811851653468 0.74672703309278 C25H31ClFN5O2S Cl.COc1ccc2ncc(F)c([C@@H](O)CN3CCC(CC3)NCc4ccc5SCCNc5c4)c2n1 XECRVGFVCFUDKF-BOXHHOBZSA-N TCMDC-135765 542713 N, Y 0.385 0.26 0.135 8 4.15978430059524 8 5.07876830357143 5.21356094985898 5.05449448641152 Yes 1.00480242232436 0.0242738171599077 C26H29Cl2FN4O3 Cl.COc1cc(F)c2ncc(Cl)c(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5c4)c2c1 IACYUULTGNYDAF-UHFFFAOYSA-N TCMDC-135623 538806 N, Y 0.21 0.41 0.21 5 6.59884107142857 5 6.76396428571429 5.43469939044708 5.43469939044708 Yes 1.24458848590664 1.32926489526721 C26H28FN5O4 COc1nc2c(CCN3CC[C@H](NCc4cc5OCCOc5c(c4)C#N)[C@H](O)C3)ccnc2cc1F XXOKHJCIWLQCAX-RBBKRZOGSA-N TCMDC-135968 531057 Y 1.01 1.01 0.51 6 6.39382093253968 6 6.77541071428572 4.80143699420276 4.80143699420276 Yes 1.41112144603091 1.97397372008296 C42H55N5O12 CCCCOC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]([C@H]1O[C@H]([C@@H]2OC(C)(C)O[C@H]12)N3C=CC(=O)NC3=O)C(=O)OC(c4ccccc4)c5ccccc5 JNPUIZBJWIPOIS-CKVNVHANSA-N TCMDC-131947 532168 Y 1.01 1.01 0.51 4 6.48032142857143 4 6.48032142857143 4.88229502538615 4.88229502538615 Yes 1.32731049534617 1.59802640318528 C37H53N9O8 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C LRPXBEBEWLBXLL-RPBOFIJWSA-N TCMDC-137262 535943 N, Y 0.343333333333333 0.51 0.51 6 7.02023586309524 6 7.43728571428572 5.14113973726572 5.14113973726572 Yes 1.44662197379626 2.29614597702 C33H46N6O5 CC(C)C[C@H](NC(=O)c1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H](CCc3ccccc3)\C=N\N4CCN(C)C4=O SCVJAYICCWAALQ-GJVTZVNYSA-N TCMDC-136154 538805 N, Y 0.385 0.885 0.135 8 5.1505390625 8 5.30194196428572 5.27525264305231 4.94686333620067 Yes 1.07177854004711 0.355078628085045 C29H38N2O4 CCC1=C(CC2NCCc3cc(OC)c(OC)cc23)CC4N(CCc5cc(OC)c(OC)cc45)C1 XXLZPUYGHQWHRN-UHFFFAOYSA-N TCMDC-131825 DIHYDROEMETINE 537574 N, Y 0.21 0.81 0.41 5 4.88604488095238 5 5.05254315476191 5.09350317305511 5.09350317305511 Yes 0.991958379743458 -0.0409600182932 C33H44N6O5S CC(C)CN(C1CC1)c2nc(cs2)C(=O)NNC(=O)[C@H](CC3CC3)NC(=O)c4oc5ccc(OCCN6CCCCC6)cc5c4 VHHSNBXOZUVTSA-SANMLTNESA-N TCMDC-139232 541235 N, Y 0.385 0.76 0.135 8 6.31073839285714 8 6.19100848214286 4.80980007494427 4.88027174967842 Yes 1.26857863653818 1.31073673246444 C25H28ClN7O2S Cl.COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4ccc5SCC(=O)Nc5n4)c2n1 YOWABJNVYPRCLL-UHFFFAOYSA-N TCMDC-135188 534381 N, Y 0.385 0.635 0.135 8 6.2515703125 8 6.56196875 4.06945791972738 3.76434211144499 Yes 1.74319138795839 2.79762663855501 C27H37N3 C1CC(CCC1N2CCC(CC2)N3CCN(CC3)c4ccccc4)c5ccccc5 PSYGAJJEDFKFIE-UHFFFAOYSA-N TCMDC-124572 531572 N, Y 0.21 0.41 0.21 5 5.11180119047619 5 5.11180119047619 4.36687450370525 4.36687450370525 Yes 1.17058577848731 0.744926686770942 C26H29N5O6S COc1ccc2nccc([C@@H](O)CN3CCC(CC3)NCc4ccc5nsnc5c4)c2c1.OC(=O)C(=O)O MDOUZPYYPYVIBF-JIDHJSLPSA-N TCMDC-140928 535243 N, Y 0.438571428571429 0.867142857142857 0.152857142857143 7 4.75736298894558 7 5.10413504464286 5.03105621188651 4.92680415387609 Yes 1.03599308704554 0.177330890766767 C25H30ClN5O2S Cl.COc1ccc2nccc(N3CCC(CCNCc4ccc5SCC(=O)Nc5n4)CC3)c2c1 RUOIJROVVTWZQD-UHFFFAOYSA-N TCMDC-141905 535807 N, Y 0.21 0.61 0.41 5 3.9369975 5 5.1527625 5.57324672398511 5.57324672398511 Yes 0.924553093589862 -0.420484223985111 C29H42N4O8 COc1cccc2cc(oc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)OC(C)(C)C)\C=N\NC(=O)OC(C)(C)C UBQXBFRJOVIRFY-LFVMUWDUSA-N TCMDC-136085 531267 N, Y 0.454444444444444 0.121111111111111 0.121111111111111 9 4.59227083333333 9 5.469734375 4.71756988823774 4.86116238841557 Yes 1.12519063095582 0.60857198658443 C25H31N5OS2 Cc1sc2nc(CSc3ccccc3)nc(N4CCN(CC(=O)N5CCCC5)CC4)c2c1C MHPWQFQYIZAHGA-UHFFFAOYSA-N TCMDC-125052 568799 N, Y 0.438571428571429 0.581428571428571 0.438571428571429 7 6.2656230867347 7 6.2656230867347 5.67940220592252 5.67940220592252 Yes 1.10321876485537 0.586220880812178 C23H26N6O2 CCN(CC)c1ccc(cc1)C2=CN3C(=Nc4c(ncn4[C@@H]5C[C@H](CO)C=C5)C3=O)N2 VZUJXWBYBIZGPW-QAPCUYQASA-N 3-[4-(Hydroxymethyl)-2-cyclopenten-1-yl]-3,9-dihydro-6-(4-diethylaminophenyl)-9-oxo-5H-imidazo-[1,2-a]purine 568800 N, Y 0.438571428571429 0.438571428571429 0.438571428571429 7 5.86077678571429 7 5.8607767857143 5.24096756745983 5.24096756745983 Yes 1.11826236477836 0.619809218254468 C21H22N6O2 CN(C)c1ccc(cc1)C2=CN3C(=Nc4c(ncn4[C@@H]5C[C@H](CO)C=C5)C3=O)N2 UGOAUWFZRPNVCG-CJNGLKHVSA-N 3-[4-(Hydroxymethyl)-2-cyclopenten-1-yl]-3,9-dihydro-6-(4-dimethylaminophenyl)-9-oxo-5H-imidazo-[1,2-a]purine 569200 Y 1.01 1.01 1.01 1 7.21771875 1 7.21771875 5.7381957619852 5.7381957619852 Yes 1.25783766350678 1.4795229880148 C24H24N6O4S Cc1onc(NS(=O)(=O)c2ccc(cc2)N3C=Nc4nc5CC(C)(C)CC(=O)c5c(C)c4C3=N)c1 NVJUANHMUCUJFO-UHFFFAOYSA-N 4-(4-imino-5,8,8-trimethyl-6-oxo-6,7,8,9-tetrahydropyrimido-[4,5-b]quinolin-3(4H)-yl)-N-(5-methylisoxazol-3-yl)benzenesulfonamide 569432 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.92969791666667 3 5.92969791666666 4.84901752723074 4.84901752723074 Yes 1.22286584516701 1.08068038943592 C26H30N6O4S3 CSCC[C@@H]1NC(=O)c2csc(CNC(=O)[C@H]3N=C(O[C@@H]3C)[C@H](Cc4ccccc4)NC(=O)[C@@H]5CSC1=N5)n2 MLBROOJXUZKDHY-PKPICYNOSA-N Aerucyclamide D AERUCYCLAMIDE D 569473 N, Y 0.438571428571429 0.438571428571429 0.438571428571429 7 6.03502142857143 7 6.03502142857143 4.79172624267606 4.79172624267606 Yes 1.25946707364505 1.24329518589537 C19H20N6O4 CN(C)c1ccc(cc1)C2=CN3C(=Nc4c(ncn4[C@H]5CO[C@@H](CO)O5)C3=O)N2 RMRPWVCWROZGML-HUUCEWRRSA-N 3-(beta-D-1,3-Dioxolanyl)-3,9-dihydro-6-(4-dimethylaminophenyl)-9-oxo-5H-imidazo-[1,2-a]purine 570017 N, Y 0.51 0.51 0.76 4 5.6550625 4 5.6550625 4.96371910983443 4.96371910983443 Yes 1.13927931352841 0.69134339016557 C33H48N2O7 C[C@H](\C=C(/C)\C=C\NC(=O)C=C(C)C)[C@H]1C\C(=C\C=C\CC[C@H](OC(=O)N)[C@@H](O)\C=C\[C@@H](O)CCC\C=C\C(=O)O1)\C HEOKDDVDVGNHMR-DAUCKHFQSA-N Palmerolide A, palmerolide A PALMEROLIDE A 571129 N, Y 0.426666666666667 0.343333333333333 0.0933333333333333 12 4.77377232142857 12 5.74102857142857 5.90012447928149 6.05137197146577 Yes 0.948715200205743 -0.310343400037199 C39H50N8O5 CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c3ccc(cc3)C(C)NC(=O)[C@H]4O[C@H]([C@H](O)[C@@H]4O)c5nc6c(NC7CCCC7)ncnc6[nH]5 BNEDSCDAJNXWFC-QUKQHMBXSA-N (2S,3S,4R,5S)-5-(6-(cyclopentylamino)-9H-purin-8-yl)-3,4-dihydroxy-N-(1-(4-(N-(1-phenethylpiperidin-4-yl)propionamido)phenyl)ethyl)tetrahydrofuran-2-carboxamide 571144 Y 0.51 1.01 1.01 2 5.32934791666667 2 5.32934791666667 3.80074003365513 3.80074003365513 Yes 1.402186908201 1.52860788301154 C22H28N4O6 OCCNCCNc1ccc(O)c2C(=O)c3c(O)ccc(NCCNCCO)c3C(=O)c12 SGQNGVCOSWPQHG-UHFFFAOYSA-N 1,8-Dihydroxy-4,5-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione 571276 N, Y 0.26 0.135 0.26 16 5.52283872767857 16 5.52664158163265 4.99047150180488 5.05315384239755 Yes 1.09370142964229 0.473487739235102 C32H47N3O2 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnc(N)nc6C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O RJVLVZUXYHWKDL-ZTEJNSIYSA-N (4aS,6aS,6bR,8aR,14aR,14bR,16bS)-11-amino-2,2,6a,6b,9,9,14a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,14,14a,14b,15,16b-octadecahydrochryseno[1,2-g]quinazoline-4a-carboxylic acid, 3'-amino-oleana-2,12-dieno[3,2-d]pyrimidin-28-oic acid 571483 Y 0.343333333333333 1.01 0.676666666666667 3 6.38741666666667 3 5.7905625 5.46729432526262 5.46729432526262 Yes 1.05912763343354 0.32326817473738 C26H23N3O4S COc1ccc(cc1)C2CNC3=C2C(=O)c4c5C3=NCCc5cn4S(=O)(=O)c6ccc(C)cc6 PJKJTGKNRVURJJ-UHFFFAOYSA-N 7-(4-methoxyphenyl)-5-(toluene-4-sulfonyl)-2,3,5,7,8,9-hexahydro-1,5,9-triazacyclopenta[e]acenaphtylen-6-one 573316 Y 0.26 1.01 0.26 4 5.63053125 4 5.63053125 5.08590070783725 5.08590070783725 Yes 1.10708634978333 0.54463054216275 C23H25ClN4O3 CCOC(=O)N1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1 YIESPDJECGJBQD-UHFFFAOYSA-N 4-{5-[(7-Chloroquinolin-4-yl)amino]-2-hydroxybenzyl}-piperazine-1-carboxylic acid, ethyl ester 573359 N, Y 0.26 0.26 0.26 4 5.62067522321429 4 5.62067522321428 3.66847949113778 3.66847949113778 Yes 1.53215391739073 1.9521957320765 C24H30ClN5O3 CCN(CCNC(=O)[C@@H](N)[C@@H](C)O)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O OXJCULJANWWDNP-CMJOXMDJSA-N N1-{2-[{5-[(7-Chloroquinolin-4-yl)amino]-2-hydroxybenzyl}-(ethyl)amino]ethyl}threoninamide 574021 N, Y 0.390952380952381 0.533809523809524 0.0576190476190476 21 5.43957155612245 21 5.23685922619048 5.11324381827556 4.79692467937932 No 5.37367233702919 1.09171178957683 0.439934546811156 C34H32N4O6 COc1ccccc1CNCCN2C(=O)c3ccc4C(=O)N(CCNCc5ccccc5OC)C(=O)c6ccc(C2=O)c3c46 ACAQAVCHZXDMOG-UHFFFAOYSA-N 2,7-bis(2-(2-methoxybenzylamino)ethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 574121 N, Y 0.385 0.385 0.135 8 6.122353276423 8 6.23548983134921 5.49604159235205 5.33505266942851 Yes 1.16877755810743 0.900437161920697 C64H102N10O10 CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC1=O)C(C)C)C(C)C RZOVYCOVMFHIFX-GTPWCFEMSA-N (3S,6R,9R,12S,15S,18S,21R,24R,27S,30S)-3,18-dibenzyl-6,12,15,21,27,30-hexaisobutyl-9,24-diisopropyl-1,4,7,10,13,16,19,22,25,28-decaazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decaone 575213 N, Y 0.41 0.21 0.41 5 5.06526875 5 5.06526875 4.09513011302807 4.09513011302807 Yes 1.23690056486498 0.97013863697193 C30H41N3 C(CN1CCC2(CC(C1C(C2)c3ccccc3)c4ccccc4)N5CCCC5)N6CCCC6 QKAHMGCMLSZVDU-UHFFFAOYSA-N (+/-)-(7RS, 8RS)-7,8-Diphenyl-5-pyrrolidino-2-(2-pyrrolidinoethyl)-2-azabicyclo[3.2.2]nonane, 1-(7,8-diphenyl-5-(pyrrolidin-1-yl)-2-azabicyclo[3.2.2]nonan-2-yl)-2-(pyrrolidin-1-yl)ethanone 575542 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 5.646 3 5.646 5.5452747275265 5.5452747275265 Yes 1.01816416271921 0.100725272473499 C25H29BrO9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]([C@H](CO)[C@@H](O)c3cc4OCOc4cc23)C(=O)OCCCBr VFQOUWMGTZTUKY-PARPOCPVSA-N 3-Bromopropyl Picropodophyllate, 3-Bromopropyl picropodophyllate 575576 Y 1.01 1.01 1.01 1 7.0305625 1 7.0305625 6.60069935469434 6.60069935469434 Yes 1.0651238788811 0.42986314530566 C25H25N3O5 CCC[C@@H](N)C(=O)O[C@]1(CC)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O QKOINMCBPMALQF-CJAUYULYSA-N (R)-2-Amino-pentanoic acid(S)-4-ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-yl ester 576947 N, Y 1.01 0.843333333333333 0.676666666666667 6 5.26191964285714 6 5.26191964285714 4.31597905456786 3.8687601197409 Yes 1.36010491216745 1.39315952311624 C46H53N3O9S3 COc1cc2CC[C@H](NC(=O)CCCSSCCCC(=O)OCCN(Cc3ccccc3)c4ccc(\C=C\C(=O)NO)cc4)C5=CC(=O)C(=CC=C5c2c(OC)c1OC)SC GFEYVIFCFBYTFT-WLFZQWOBSA-N 4-[3-((S)-1,2,3-Trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-ylcarbamoyl)-propyldisulfanyl]-butyric acid 2-{benzyl-[4-(2-hydroxycarbamoyl-vinyl)-phenyl]-amino}-ethyl ester 579424 N, Y 0.26 0.76 1.01 4 6.76275 4 6.76275 5.14391666666667 5.14391666666667 Yes 8.7675 1.31470831240786 1.61883333333333 C27H24ClN3O7 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(c5cc(ccc45)C(=O)C)[N+](=O)[O-] XTARRYIOOJBKAR-UHFFFAOYSA-N 7-Acetyl-1-(chloromethyl)-5-nitro-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3Hbenzo[e]indole 579433 N, Y 0.26 0.76 1.01 4 5.329 4 5.329 5.14391666666667 5.14391666666667 Yes 9.45 1.0359810131709 0.185083333333329 C27H24ClN3O7 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(c5c(cccc45)C(=O)C)[N+](=O)[O-] XDWNQMVXLIYVJG-UHFFFAOYSA-N 6-Acetyl-1-(chloromethyl)-5-nitro-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3H-benzo[e]indole 579434 N, Y 0.26 0.76 1.01 4 6.35834375 4 6.35834375 4.650375 4.650375 Yes 8.5225 1.36727548853587 1.70796875 C26H21ClN4O6 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(c5cc(ccc45)C#N)[N+](=O)[O-] WNQKKFNKWGTFIX-UHFFFAOYSA-N 1-(Chloromethyl)-5-nitro-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3Hbenzo[e]indole-7-carbonitrile 579435 N, Y 0.26 0.76 1.01 4 5.92002083333333 4 5.92002083333333 3.5 3.5 Yes 9.015 1.69143452380952 2.42002083333333 C27H24ClN3O8 COC(=O)c1ccc2c3C(CCl)CN(C(=O)c4cc5cc(OC)c(OC)c(OC)c5[nH]4)c3cc(c2c1)[N+](=O)[O-] HOQRMRAEBPDBKM-UHFFFAOYSA-N Methyl 1-(chloromethyl)-3-(5,6,7-trimethoxyindol-2-carbonyl)-5-nitro-1,2-dihydro-3Hbenzo[e]indole-7-carboxylate 579436 Y 0.26 1.01 1.01 4 5.23560803571429 4 5.23560803571429 6.28488918045736 6.28488918045736 Yes 7.377757498916 0.833046993413063 -1.04928114474307 C25H21ClN4O8 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(c5cccc(c45)[N+](=O)[O-])[N+](=O)[O-] SFMOEMIBTAXTMX-UHFFFAOYSA-N 1-(Chloromethyl)-5,9-dinitro-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3Hbenzo[e]indole 579443 N, Y 0.26 0.76 1.01 4 6.20409375 4 6.20409375 6.4687665806622 6.4687665806622 Yes 9.415 0.959084498201958 -0.264672830662199 C28H27ClN4O6 COC(=O)c1ccc2c(cc3N(CC(CCl)c3c2c1)C(=O)c4cc5cc(OCCN(C)C)ccc5[nH]4)[N+](=O)[O-] VXTWJWWWFAYIDU-UHFFFAOYSA-N Methyl 1-(chloromethyl)-3-{5-[2-(dimethylamino)ethoxy]indol-2-carbonyl}-5-nitro-1,2-dihydro-3H-benzo[e]indole-8-carboxylate 579454 N, Y 0.26 0.26 1.01 4 6.20409375 4 6.20409375 6.4687665806622 6.4687665806622 Yes 9.525 0.959084498201958 -0.264672830662199 C28H27ClN4O6 COC(=O)c1ccc2c3C(CCl)CN(C(=O)c4cc5cc(OCCN(C)C)ccc5[nH]4)c3cc(c2c1)[N+](=O)[O-] RDHFVPXFTWSRDZ-UHFFFAOYSA-N Methyl 1-(chloromethyl)-3-{5-[2-(dimethylamino)ethoxy]indol-2-carbonyl}-5-nitro-1,2-dihydro-3H-benzo[e]indole-7-carboxylate 579489 Y 0.26 1.01 1.01 4 5.19982291666667 4 5.19982291666667 6.46958649428334 6.46958649428334 Yes 7.505 0.803733425816525 -1.26976357761667 C26H26ClN3O6S COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(N)c5cc(ccc45)S(=O)(=O)C JNEFRXUIQUVTEG-UHFFFAOYSA-N 5-Amino-1-(chloromethyl)-7-(methylsulfonyl)-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3Hbenzo[e]indole 579495 N, Y 0.26 0.51 1.01 4 6.5904375 4 6.5904375 3.61032155118585 3.61032155118585 Yes 8.99 1.82544335914769 2.98011594881415 C27H27ClN4O6S CN(C)CCOc1ccc2[nH]c(cc2c1)C(=O)N3CC(CCl)c4c3cc(c5ccc(cc45)S(=O)(=O)C)[N+](=O)[O-] CNKSSIIIWWYHBN-UHFFFAOYSA-N 1-(Chloromethyl)-3-{5-[2-(dimethylamino)ethoxy]indol-2-carbonyl}-8-(methylsulfonyl)-5-nitro-1,2-dihydro-3H-benzo[e]indole 579497 N, Y 0.26 0.76 1.01 4 6.82769196428573 4 6.82769196428573 5.4977665806622 5.4977665806622 Yes 8.9525 1.24190284620329 1.32992538362353 C26H24ClN5O6 CN(C)CCOc1ccc2[nH]c(cc2c1)C(=O)N3CC(CCl)c4c3cc(c5cccc(c45)[N+](=O)[O-])[N+](=O)[O-] CUUJCKOKECFPPI-UHFFFAOYSA-N 1-(Chloromethyl)-3-{5-[2-(dimethylamino)ethoxy]indol-2-carbonyl}-5,9-dinitro-1,2-dihydro-3H-benzo[e]indole 579505 N, Y 0.26 0.76 1.01 4 5.1848625 4 5.1848625 5.85863918045736 5.85863918045736 Yes 8.54 0.884994337472621 -0.673776680457361 C25H21ClN4O8 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(c5cc(ccc45)[N+](=O)[O-])[N+](=O)[O-] NTVQTDKBAKLPST-UHFFFAOYSA-N 1-(Chloromethyl)-5,7-dinitro-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3Hbenzo[e]indole 579513 N, Y 0.26 0.26 1.01 4 4.9580984375 4 4.9580984375 4.52229166666667 4.52229166666667 Yes 8.09 1.09636856774312 0.43580677083333 C26H24ClN3O8S COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(c5ccc(cc45)S(=O)(=O)C)[N+](=O)[O-] YHSMOBOHRHLNCV-UHFFFAOYSA-N 1-(Chloromethyl)-8-(methylsulfonyl)-5-nitro-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3H-benzo[e]indole 581042 Y N, Y 0.316451612903226 0.0745161290322581 0.0745161290322581 62 3.59686814516129 62 ultrapotent 7.887625 6.54783958333333 5.29118467747388 4.24919237208427 No 1.54096096621805 2.29864721124906 C27H27NO7 COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@@H]([C@H]3c5ccccc5)C(=O)N RMNPQEWLGQURNX-PXIJUOARSA-N (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide, SID528941, didesmethylrocaglamide DIDESMETHYLROCAGLAMIDE 581170 N, Y 0.295714285714286 0.295714285714286 0.438571428571429 7 4.36521428571428 7 5.11194642857143 4.14784180531346 4.14784180531346 Yes 4.48891069553531 1.23243524428124 0.96410462325797 C18H18O3 Cc1coc2c3ccc4c(CCCC4(C)C)c3OC(=O)c12 XPNYSXSUXRLMDC-UHFFFAOYSA-N 1,6,6-trimethyl-8,9-dihydro-6H-benzo[h]furo[3,2-c]chromen-11(7H)-one 581260 Y 0.635 1.01 0.51 8 4.9445 8 4.9445 3.8153076470393 3.8153076470393 Yes 7.635 1.29596364367549 1.1291923529607 C26H28ClN5O4S CN(C)CCOc1ccc2[nH]c(cc2c1)C(=O)N3CC(CCl)c4c3cc(N)c5cc(ccc45)S(=O)(=O)N AISKAQWMIIWMLK-UHFFFAOYSA-N 5-Amino-1-(chloromethyl)-3-{5-[2-(dimethylamino)ethoxy]indol-2-carbonyl}-1,2-dihydro-3H-benzo[e]indole-7-sulfonamide, 5-amino-1-(chloromethyl)-3-(5-(2-(dimethylamino)ethoxy)-1H-indole-2-carbonyl)-2,3-dihydro-1H-benzo[e]indole-7-sulfonamide 581279 Y 0.26 1.01 1.01 4 7.95122767857143 4 7.95122767857143 3.87870714705518 3.87870714705518 Yes 7.245 2.04996855320934 4.07252053151625 C25H25ClN4O6S COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(N)c5cc(ccc45)S(=O)(=O)N REBLBXCYDPNMFU-UHFFFAOYSA-N 5-Amino-1-(chloromethyl)-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3Hbenzo[e]indole-7-sulfonamide 581280 Y 0.26 1.01 1.01 4 5.19982291666667 4 5.19982291666667 6.46958649428334 6.46958649428334 Yes 7.68 0.803733425816525 -1.26976357761667 C26H26ClN3O6S COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(N)c5ccc(cc45)S(=O)(=O)C WUVSAGBRTWDSPK-UHFFFAOYSA-N 5-Amino-1-(chloromethyl)-8-(methylsulfonyl)-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3H-benzo[e]indole 581296 Y 0.26 1.01 1.01 4 6.85251339285715 4 6.85251339285715 4.60290507193301 4.60290507193301 Yes 7.455 1.48873663170712 2.24960832092414 C26H25ClN4O5 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(CCl)c4c3cc(N)c5cc(ccc45)C(=O)N RNTNEDXPLNWVNA-UHFFFAOYSA-N 5-Amino-1-(chloromethyl)-3-(5,6,7-trimethoxyindol-2-carbonyl)-1,2-dihydro-3Hbenzo[e]indole-7-carboxamide 581304 Y 0.904736842105263 1.01 1.01 19 6.11187797345438 19 6.499642578125 6.71716976314995 7.83419597161473 Yes 0.82965024128511 -1.33455339348973 C19H23NO4 COc1ccc(cc1N)C2CC2c3cc(OC)c(OC)c(OC)c3 ITOLSPXRTLZFDI-UHFFFAOYSA-N (+/-)-2-(3-Amino-4-methoxyphenyl)-1-(3',4',5'-trimethoxyphenyl)cyclopropane, 2-methoxy-5-(2-(3,4,5-trimethoxyphenyl)cyclopropyl)aniline 581383 Y 1.01 1.01 0.8225 16 5.38175 16 5.38175 5.87697262769062 5.87697262769062 Yes 6.3 0.915735080106163 -0.495222627690621 C46H54N4O10S4 COc1cc2CC[C@H](NC(=O)C(N)CSSCC(N)C(=O)N[C@H]3CCc4cc(OC)c(OC)c(OC)c4C5=CC=C(SC)C(=O)C=C35)C6=CC(=O)C(=CC=C6c2c(OC)c1OC)SC CDYBDRXSYCFASQ-FBVYBBNNSA-N 2-Aminopropanamide 3,3'-dithiobis[N-(Ndeacetylthiocolchicinyl)] 581384 Y 1.01 1.01 0.8225 16 6.19019296875 16 6.1895625 6.5647752148506 6.5647752148506 Yes 6.3 0.942844544927935 -0.3752127148506 C48H58N4O10S2 COc1cc2CC[C@H](NC(=O)C(N)CCCCC(N)C(=O)N[C@H]3CCc4cc(OC)c(OC)c(OC)c4C5=CC=C(SC)C(=O)C=C35)C6=CC(=O)C(=CC=C6c2c(OC)c1OC)SC RVNFXOJMSYUATQ-TYBYDDOHSA-N 2,7-Diaminooctanediamide N-(N-deacetylthiocolchicinyl) 581386 Y 1.01 1.01 0.8225 16 5.31784375 16 5.31784375 6.50539310556762 6.50539310556762 Yes 6.3 0.817451561143744 -1.18754935556762 C48H46O18S2 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)CSSCC(=O)O[C@@H]4[C@H]5COC(=O)[C@@H]5[C@H](c6cc(OC)c(OC)c(OC)c6)c7cc8OCOc8cc47)c9cc%10OCOc%10cc29 JZNMGHRWGPIACC-JVPHFKRZSA-N Dipodophyllotoxin-4-yl 2,2'-dithiobisacetate 581395 N, Y 0.904736842105263 0.852105263157895 1.01 19 5.64096965699015 19 5.45613392857145 6.9664062410551 7.77215688428925 Yes 0.702010266879784 -2.3160229557178 C19H22O5 COc1ccc(cc1O)[C@@H]2C[C@@H]2c3cc(OC)c(OC)c(OC)c3 UDGSMCKILRWBIJ-UONOGXRCSA-N 2-methoxy-5-((1R,2S)-2-(3,4,5-trimethoxyphenyl)cyclopropyl)phenol, cis-(-)-2-methoxy-5-((1R,2S)-2-(3,4,5-trimethoxyphenyl)cyclopropyl)phenol 581397 Y 1.01 1.01 0.8225 16 6.27334375 16 6.27334375 6.24370945253424 6.24370945253424 Yes 6.3 1.00474626465101 0.0296342974657602 C50H50O18 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)CCCCC(=O)O[C@@H]4[C@H]5COC(=O)[C@@H]5[C@H](c6cc(OC)c(OC)c(OC)c6)c7cc8OCOc8cc47)c9cc%10OCOc%10cc29 XUNAGZFQBLDDNY-VBOWPIORSA-N Dipodophyllotoxin-4-yl adipate 581398 Y 1.01 1.01 0.885 16 5.31784375 16 5.31784375 7.82593182451314 7.82593182451314 Yes 6.3 0.67951572659283 -2.50808807451314 C50H55NO14S3 COc1cc2CC[C@H](NC(=O)CCCSSCCCC(=O)O[C@@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)C8=CC(=O)C(=CC=C8c2c(OC)c1OC)SC JSCUVJNHACYMLY-LVDSUTSTSA-N Podophyllotox-4-yl 4-[N-(N-deacetylthiocolchicinyl)-4-oxobutyl disulfanyl butanoate 581574 N, Y 0.843333333333333 0.176666666666667 1.01 6 4.34059325396825 6 5.60303869047619 4.39009002299538 4.39009002299538 Yes 5.808 1.27629243617497 1.21294866748081 C21H20N2O6 COc1ccc(NC2C3C(OC2(C)C)c4ccccc4C(=O)C3=O)c(c1)[N+](=O)[O-] LPJIUFZAZCYEPO-UHFFFAOYSA-N 3-(4-Methoxy-2-nitro-phenylamino)-2,2-dimethyl-2,3-dihydro-naphtho[1,2-b]furan-4,5-dione 582541 N, Y 0.51 0.51 0.51 2 4.63071875 2 5.2614375 3.91839590413127 3.91839590413127 Yes 1.34275290928431 1.34304159586873 C27H27N7O CN1CCN(CC1)C(=O)c2ccc3c(NCCn4nnc5ccccc45)c6ccccc6nc3c2 YAIBPFDYPYBECE-UHFFFAOYSA-N (9-(2-(1H-benzo[d][1,2,3]triazol-1-yl)ethylamino)acridin-3-yl)(4-methylpiperazin-1-yl)methanone 582929 N, Y 0.61 0.41 0.61 5 3.61347898809524 5 5.07501666666667 4.73378731415509 4.73378731415509 Yes 1.07208379461646 0.34122935251158 C20H21N3O2S CCN(Cc1ccc(cc1)C(=O)NO)c2ncc(s2)c3ccc(C)cc3 ZVLFKQXYWNYYOJ-UHFFFAOYSA-N N-hydroxy-4-((ethyl(4-p-tolylthiazol-2-yl)amino)methyl)benzamide 583741 N, Y 1.01 0.76 0.76 4 6.22182857142857 4 6.22182857142857 5.28962700427003 5.28962700427003 Yes 1.17623200395907 0.93220156715854 C30H48N6O4S2 CC1(C)CN=C(S1)N2CCN(CC(O)COc3ccc(OCC(O)CN4CCN(CC4)C5=NCC(C)(C)S5)cc3)CC2 KPTLJHVHNWSGKQ-UHFFFAOYSA-N GNF-Pf-520 584183 Y Y 0.257422680412371 1.01 0.0409278350515464 97 5.75638004571674 97 potent 7.68975 6.71255003360215 3.3018169515778 3.38341488746575 No 1.98395711340917 3.3291351461364 C17H25NO6 CC1CC(C)(CC(C(O)CC2CC(=O)NC(=O)C2)C1=O)OC(=O)C UFDHNJJHPSGMFX-UHFFFAOYSA-N GNF-Pf-3792, SID91151, SID93576889 584799 N, Y 0.183913043478261 0.923043478260869 0.0317391304347826 46 7.12278142954193 46 7.09502306729095 6.94570436096279 6.94588013915856 No 1.02147214249949 0.149142928132389 C14H19NO4 COc1ccc(CC2NCC(O)C2OC(=O)C)cc1 YKJYKKNCCRKFSL-UHFFFAOYSA-N GNF-Pf-4325, SID124883025, SID26754301, SID93576890 585149 N, Y 1.01 0.676666666666667 1.01 3 5.906375 3 5.906375 4.22183438809669 4.22183438809669 Yes 1.39900679587357 1.68454061190331 C40H64O12 C[C@@H]1CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)O[C@H](C)CC4CCC(O4)C(C)C(=O)OC(C)CC5CCC(O5)C(C)C(=O)O1 RMIXHJPMNBXMBU-GCLHDKALSA-N GNF-Pf-956 1364011 N, Y 1.01 0.676666666666667 1.01 3 5.34217500000001 3 5.34217500000001 5.39031759025852 5.39031759025852 Yes 0.991068691324327 -0.0481425902585109 C41H69NaO12 [Na+].CO[C@H]1[C@@H](C)[C@H](O[C@@](O)([C@H](C)C(=O)[O-])[C@H]1C)[C@H](C)C2O[C@@]3(CC[C@](C)(O3)[C@H]4CC[C@](C)(O4)[C@@H]5O[C@H](C[C@@H]5C)[C@H]6O[C@](C)(O)[C@H](C)C[C@@H]6C)C[C@H](O)[C@@H]2C CPFAJMOABNHQTP-CFSXMIRQSA-M GNF-Pf-1231 586101 N, Y 0.343333333333333 0.176666666666667 0.51 6 5.04287797619048 6 5.04287797619048 4.78559435521464 4.78559435521464 Yes 1.05376210390575 0.257283620975836 C24H55N3P CCCCCC[P+](N(CCC)CCC)(N(CCC)CCC)N(CCC)CCC ACRRLCHKHAQPSB-UHFFFAOYSA-N GNF-Pf-1411 586446 Y 1.01 1.01 1.01 3 7.21200000000001 3 7.21200000000001 6.05467842763947 6.05467842763947 Yes 1.19114501062144 1.15732157236054 C47H51NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RCINICONZNJXQF-STXYKGMBSA-N GNF-Pf-5184 586705 Y N, Y 0.224953271028037 0.795046728971963 0.327757009345794 107 8.01604354050541 107 ultrapotent 9.53428571428571 8.15995133764544 4.18967589743153 4.02139610211474 Yes 2.0291339451377 4.1385552355307 C54H90N6O18 CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C FCFNRCROJUBPLU-UHFFFAOYSA-N GNF-Pf-5297, SID26750004, SID26753783, SID556534 586817 N, Y 1.01 0.676666666666667 1.01 3 7.80909375 3 7.80909375 4.38559158920296 4.38559158920296 Yes 1.7806249376311 3.42350216079704 C49H84O17 CO[C@H]1CC[C@H](O[C@H]2[C@H](C)[C@](O)(O[C@@H](C[C@@H]3C[C@@H](OC)[C@@H](C)[C@]4(O3)O[C@](C)([C@H]5CC[C@H](O5)[C@H]6CC[C@@H](O6)[C@H]7O[C@](C)(O)[C@H](C)[C@@H](OC)[C@@H]7C)[C@H](OC)[C@H]4C)[C@]2(C)OC)[C@@H](C)C(=O)O)O[C@@H]1C RHDSQRNKIIRGBB-IMLQASJLSA-N GNF-Pf-5428 587461 N, Y 0.047037037037037 0.935925925925926 0.324814814814815 54 5.26105171957672 54 5.14657930900621 4.94435058782829 4.97016537834604 No 1.03549457960268 0.176413930660171 C25H29N5O3 O=C(CN1CCCC1)Nc2ccc(cc2)c3oc4ccc(NC(=O)CN5CCCC5)cc4n3 WDTMPUKELSWFII-UHFFFAOYSA-N GNF-Pf-2347, SID4261863 587608 Y 1.01 1.01 0.676666666666667 3 4.96125 3 4.96125 5.54376604492002 5.54376604492002 Yes 0.894924129156965 -0.582516044920021 C25H36O10 CCC(C)(O)C(=O)O[C@@H]1C2[C@@H](C)[C@@H](O)[C@@]3(O)OCC24C(CC5C(=C[C@H](O)[C@@H](O)[C@]5(C)C34)C)OC1=O LZKVXMYVBSNXER-ZRYIUDPASA-N GNF-Pf-2452 587681 Y 1.01 1.01 1.01 3 7.212 3 7.21200000000001 6.45575461593361 6.45575461593361 Yes 1.11714283287656 0.756245384066397 C47H51NO14 CC(=O)O[C@@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RCINICONZNJXQF-TXKWARLASA-N GNF-Pf-2533 587974 N, Y 0.215882352941176 0.804117647058824 0.568823529411765 34 5.64211801470588 34 5.51118966836735 4.40750357184028 4.35323887306053 Yes 1.26599753173956 1.15795079530682 C28H43NO6 CC1CC(C)CC(C)C(O)C(=CC=CCC(OC(=O)CC(O)C(C)C1)C2CCCC2C(=O)O)C#N OJCKRNPLOZHAOU-UHFFFAOYSA-N GNF-Pf-108, SID92763425 1123081 Y 1.01 1.01 1.01 3 6.14534635416667 3 6.14534635416667 3.1762833948178 3.1762833948178 Yes 1.93476009231197 2.96906295934887 C45H73NO14 CO[C@H]1C=CC=C(C)CC(C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=C(C)C=C(OC)C(=O)O[C@@H]1C(C)C(O)[C@H](C)[C@@]2(O)C[C@@H](O[C@H]3C[C@@H](O)[C@H](OC(=O)N)[C@@H](C)O3)[C@H](C)[C@H](O2)C=CC AQXXGIBOZQZSAT-RSHNWWNKSA-N GNF-Pf-2848 588030 N, Y 1.01 0.676666666666667 1.01 3 6.38954017857144 3 6.38954017857144 6.04940947924245 6.04940947924245 Yes 1.05622543828387 0.34013069932899 C42H54ClNO16 Cl.CC[C@@]1(O)C[C@H](O[C@@H]2CC([C@@H](O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CCC(=O)[C@@H](C)O4)C(C)O3)[C@@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)ccc(O)c7C(=O)c6cc5[C@H]1C(=O)OC ACPRCYNYDVWPJV-ZLBJZPQVSA-N GNF-Pf-2867 588069 N, Y 0.26 0.135 0.135 8 5.43917838541667 8 5.43917838541667 4.23511750325515 4.23511750325515 Yes 1.28430400838609 1.20406088216152 C23H14Br2N4O4 Brc1oc(cc1)C(=O)Nc2ccc(cc2)c3nc4cc(NC(=O)c5oc(Br)cc5)ccc4[nH]3 YEOKLRBWHJIKFM-UHFFFAOYSA-N 5-bromo-N-(4-(5-(5-bromofuran-2-carboxamido)-1H-benzo[d]imidazol-2-yl)phenyl)furan-2-carboxamide, GNF-Pf-127 589013 N, Y 0.0688235294117647 0.451176470588235 0.127647058823529 34 5.28458088235294 34 5.3457 4.61867303350276 4.58117403262784 No 1.16688428816 0.764525967372162 C25H31N3O3 COc1ccccc1N2CCN(Cc3cc(COC(C)C)c4cccnc4c3O)CC2 UTOXUOBGCLQCNH-UHFFFAOYSA-N 5-(isopropoxymethyl)-7-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)quinolin-8-ol, SID24389547 590164 N, Y 1.01 0.91 0.11 10 5.24967678571429 10 5.07275892857143 2.98241935243871 2.83313718264994 Yes 1.79050946055026 2.23962174592149 C41H70O13 CC(=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]3CC[C@]4(C)[C@@H]3[C@H](O)C[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6[C@@H](O)C[C@@]45C)C KWRQPASKWCJCPI-VWIOGRSLSA-N Ginsenoside F5, ginsenoside F5 GINSENOSIDE F5 591990 N, Y 0.76 0.135 0.0516666666666667 24 5.1079453125 24 5.51071875 4.5819278810056 4.5819278810056 No 1.2027074395572 0.928790868994399 C37H46N4O4 CN(C)CCCOc1ccc(cc1)c2nc3ccc(OCCCN(C)C)cc3c4C(=O)c5cc(OCCCN(C)C)ccc5c24 OLMUFIMVCTWNJM-UHFFFAOYSA-N 2,9-Bis[3-(dimethylamino)propoxy]-6-{4-[3-(dimethylamino)propoxy]phenyl}-11H-indeno[1,2-c]quinolin-11-one, 2,9-bis[3-(dimethylamino)propoxy]-6-{4-[3-(dimethylamino)propoxy]phenyl}-11H-indeno[1,2-c]-quinolin-11-one 592064 N, Y 0.676666666666667 0.454444444444444 0.898888888888889 9 7.44082399986187 9 7.14400378385956 6.26550451894252 6.26550451894252 Yes 6.49666666666667 1.14021205511241 0.878499264917036 C56H80N2O14S4 C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1OC(=O)CSSCC(=O)O[C@H]3[C@@H](C)CCC[C@H]4O[C@H]4C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]3C)\C(=C\c5csc(C)n5)\C)\C(=C\c6csc(C)n6)\C OXKSWYSXHOPJBZ-ILUILXSTSA-N bis((1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12-tetramethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl)2,2'-disulfanediyldiacetate 592065 N, Y 0.635 0.51 0.885 8 6.69402980214863 8 5.88454098435193 6.19007189091951 6.19007189091951 Yes 6.74333333333333 0.950641783819057 -0.305530906567585 C58H84N2O14S4 C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1OC(=O)CCSSCCC(=O)O[C@H]3[C@@H](C)CCC[C@H]4O[C@H]4C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]3C)\C(=C\c5csc(C)n5)\C)\C(=C\c6csc(C)n6)\C AURIEFFYFKHSCM-MWYNUUOMSA-N bis((1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12-tetramethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl)3,3'-disulfanediyldipropanoate 592067 N, Y 0.676666666666667 0.454444444444444 0.898888888888889 9 7.20524494195247 9 6.78627849702381 6.29546123410423 6.29546123410423 Yes 6.64666666666667 1.07796367012169 0.490817262919581 C58H84N2O14S2 C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1OC(=O)CCCCC(=O)O[C@H]3[C@@H](C)CCC[C@H]4O[C@H]4C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]3C)\C(=C\c5csc(C)n5)\C)\C(=C\c6csc(C)n6)\C LBHRROQUMMEOEP-MWYNUUOMSA-N bis((1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12-tetramethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl)adipate 592068 N, Y 0.676666666666667 0.565555555555556 0.898888888888889 9 7.39994545559694 9 7.12450207255003 6.37358321055403 6.37358321055403 Yes 6.92 1.11781737794724 0.750918861996002 C60H88N2O14S2 C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1OC(=O)CCCCCCC(=O)O[C@H]3[C@@H](C)CCC[C@H]4O[C@H]4C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H]3C)\C(=C\c5csc(C)n5)\C)\C(=C\c6csc(C)n6)\C RTHILIGYFYTVCD-HUYORKIFSA-N bis((1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12-tetramethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl)octanedioate 592305 Y 1.01 1.01 1.01 2 5.50158928571429 2 5.50158928571429 4.89107038540199 4.89107038540199 Yes 1.12482316797862 0.610518900312299 C40H55N3O12 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)c8cc(cc(c8)[N+](=O)[O-])[N+](=O)[O-] OJLQSNWIVKAGGY-UKMSFHQZSA-N Diosgenyl 2-deoxy-2-(3,5-dinitrobenzamido)-beta-D-glucopyranoside 592307 Y 1.01 1.01 1.01 2 6.7819296875 2 6.7819296875 5.71686494394515 5.71686494394515 Yes 1.18630223977617 1.06506474355485 C47H75NO12S2 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)CCCCC9CCSS9 HCPJZDPBAYDCJR-IPMWFNJLSA-N Diosgenyl alpha-L-rhamnopyranosyl-(1->4)-2-deoxy-2-{5-[(R/S)-1,2-dithiolan-3-yl]-pentanamido}-beta-D-glucopyranoside 592308 N, Y 1.01 0.51 1.01 2 6.2225546875 2 6.2225546875 6.61402835713748 6.61402835713748 Yes 0.940811613059532 -0.39147366963748 C46H66N2O14 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)c9cccc(c9)[N+](=O)[O-] BYYFYGLMSXQRAZ-NEXWMXBXSA-N Diosgenyl alpha-L-rhamnopyranosyl-(1->4)-2-deoxy-2-(3-nitrobenzamido)-beta-D-glucopyranoside 592367 Y 1.01 1.01 0.0933333333333333 12 5.11672470238095 12 5.001375 6.17712328640023 6.07488499470284 Yes 0.823287190516542 -1.07350999470284 C25H27N5O3 OCC(\C=C\c1ccc(cc1)c2ccccc2)N3CCN(CC3)c4ncc(cn4)C(=O)NO YNDXKTMBUARZGX-DHZHZOJOSA-N 2-(4-(4-(biphenyl-4-yl)-1-hydroxybut-3-en-2-yl)piperazin-1-yl)-N-hydroxypyrimidine-5-carboxamide 592386 Y 1.01 1.01 0.0933333333333333 12 5.58895461309524 12 5.59678571428572 5.55408930828248 5.02973229051872 Yes 1.11274027940531 0.567053423767 C20H21N5O2 ONC(=O)c1cnc(nc1)N2CCN(Cc3ccc4ccccc4c3)CC2 XCYPPRCLPXVRLG-UHFFFAOYSA-N N-hydroxy-2-(4-(naphthalen-2-ylmethyl)piperazin-1-yl)pyrimidine-5-carboxamide 593182 N, Y 1.01 0.843333333333333 1.01 6 6.58387144510582 6 5.65610044642857 5.42563428351785 5.42563428351785 Yes 6.79 1.04247727562671 0.23046616291072 C17H20O5 COc1ccc(Cc2ccc(OC)c(OC)c2OC)cc1O DCVVGMADYOIGJH-UHFFFAOYSA-N 5-[1-(2,3,4-Trimethoxyphenyl)vinyl]-2-methoxyphenol 593212 N, Y 0.227391304347826 0.314347826086957 0.357826086956522 23 5.29168813729296 23 5.19480174263784 4.87659435284499 4.8307628856703 Yes 5.4875 1.07535846109264 0.364038856967544 C17H18O5 COc1ccc(cc1)C(=O)c2ccc(OC)c(OC)c2OC XOAIHPXZWMXWPP-UHFFFAOYSA-N (4-Methoxyphenyl)(2,3,4-trimethoxyphenyl)methanone, SID89854581 593283 N, Y 1.01 0.81 1.01 5 5.06388638888889 5 5.5128625 5.04012715776433 5.04012715776433 Yes 5.8325 1.09379432848384 0.47273534223567 C17H20O4 COc1ccc(Cc2ccc(OC)c(OC)c2OC)cc1 IJTAIAKKKYSFHZ-UHFFFAOYSA-N 1-[1-(4-Methoxyphenyl)vinyl]-2,3,4-trimethoxybenzene 593331 N, Y 0.176666666666667 0.0933333333333333 0.51 12 3.8102747554439 12 5.5821453125 3.9773065734814 3.9773065734814 Yes 1.403498877788 1.6048387390186 C16H25NO5Si COc1cc(\C=C\[N+](=O)[O-])cc(O[Si](C)(C)C(C)(C)C)c1OC JCUWBGMOXJSVOE-CMDGGOBGSA-N (E)-tert-butyl(2,3-dimethoxy-5-(2-nitrovinyl)phenoxy)dimethylsilane 593485 N, Y 0.464545454545455 0.464545454545455 0.646363636363636 11 3.09899431818182 11 4.95427083333333 5.94629788948053 5.94629788948053 Yes 0.833168960824823 -0.992027056147196 C19H18O6 COc1cc(cc(OC)c1OC)C(=O)c2oc3cccc(O)c3c2C NSTYUGQMNSJJQM-UHFFFAOYSA-N (4-Hydroxy-3-methylbenzofuran-2-yl)(3,4,5-trimethoxyphenyl)methanone 593536 N, Y 0.81 0.41 1.01 5 3.34734761904762 5 5.16115625 5.41970781663194 5.41970781663194 Yes 0.952294187181364 -0.258551566631939 C19H18O6 COc1cc(cc(OC)c1OC)C(=O)c2oc3cc(O)ccc3c2C CWQZLCUGFJEINN-UHFFFAOYSA-N (6-Hydroxy-3-methylbenzofuran-2-yl)(3,4,5-trimethoxyphenyl)methanone 593542 N, Y 0.464545454545455 0.191818181818182 0.646363636363636 11 4.14736702256077 11 5.84857182539682 6.22474772761985 6.22474772761985 Yes 0.939567687128284 -0.376175902223027 C21H22O6 CCOc1ccc2c(C)c(oc2c1)C(=O)c3cc(OC)c(OC)c(OC)c3 TTXNEDWTMSHCMC-UHFFFAOYSA-N (6-Ethoxy-3-methylbenzofuran-2-yl)(3,4,5-trimethoxyphenyl)methanone 593789 N, Y 0.943333333333333 0.0766666666666667 0.276666666666667 15 5.14803303571429 15 5.14803303571429 3.65697927360976 3.57507331330539 Yes 1.43997971078098 1.5729597224089 C23H28O10 COCOc1cc(O)c(C(=O)\C=C\c2ccc(OCOC)c(OCOC)c2)c(OCOC)c1 QFHIMBFWWKHSJP-FNORWQNLSA-N 2'-Hydroxy-3,4,4',6'-tetra(methoxymethyl)-chalcone, SID46501192 594195 Y 1.01 1.01 1.01 5 5.94539642857143 5 6.11866517857143 4.68210252962291 4.68210252962291 Yes 4.8775 1.30681998949395 1.43656264894852 C23H26N2O8 COc1cc(cc(OC)c1OC)c2noc(NC(=O)C)c2c3cc(OC)c(OC)c(OC)c3 DAAJPEUUBPHWAA-UHFFFAOYSA-N N-(3,4-Bis(3,4,5-trimethoxyphenyl)isoxazol-5-yl)acetamide 594315 Y 1.01 1.01 0.676666666666667 3 8.03958722391685 3 8.03958722391685 7.01938625269318 7.01938625269318 Yes 1.14534048056299 1.02020097122367 C25H36BN5O5 CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O RVCUJYWPGNUDMN-JAXLGGSGSA-N N-(2-Pyrazinecarbonyl)-L-phenylalanine-L-leucine-Lleucine boronic acid 594316 N, Y 1.01 0.676666666666667 0.676666666666667 3 8.03958722391685 3 8.03958722391685 7.01938625269318 7.01938625269318 Yes 1.14534048056299 1.02020097122367 C34H48BN5O5 CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B3O[C@@H]4C[C@H]5C[C@@H]([C@@H]4O3)C5(C)C VEVROJSEAOTKPT-WTRQSUMKSA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-phenylalanine-L-leucine-L-leucine boronate 594317 Y 1.01 1.01 0.676666666666667 3 8.15325 3 8.15325 6.94975563937617 6.94975563937617 Yes 1.17317074485397 1.20349436062383 C30H35BN6O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4cnccn4)B(O)O CMDVWPNLSOQCHQ-OHSXHVKISA-N N-(2-Pyrazinecarbonyl)-L-phenylalanine-L-tryptophan-L-leucine boronic acid 594318 Y 1.01 1.01 0.676666666666667 3 8.15325 3 8.15325 6.94975563937617 6.94975563937617 Yes 1.17317074485397 1.20349436062383 C39H47BN6O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4cnccn4)B5O[C@@H]6C[C@H]7C[C@@H]([C@@H]6O5)C7(C)C CKAZREXVAYVTAJ-ZXWCCLLASA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-phenylalanine-L-tryptophan-L-leucine boronate 594319 Y 1.01 1.01 0.676666666666667 3 8.15325 3 8.15325 6.94975563937617 6.94975563937617 Yes 1.17317074485397 1.20349436062383 C30H35BN6O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c4cnccn4)B(O)O WYJOSOPDNILNIC-OHSXHVKISA-N N-(2-Pyrazinecarbonyl)-L-tryptophan-L-phenylalanine-L-leucine boronic acid 594320 Y 1.01 1.01 0.676666666666667 3 8.15325 3 8.15325 6.94975563937617 6.94975563937617 Yes 1.17317074485397 1.20349436062383 C39H47BN6O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c4cnccn4)B5O[C@@H]6C[C@H]7C[C@@H]([C@@H]6O5)C7(C)C UKJLBXKCRHSZMC-ZXWCCLLASA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-tryptophan-L-phenylalanine-L-leucine boronate 594321 N, Y 1.01 0.581428571428571 0.867142857142857 7 7.33449085525599 7 8.04758329449811 6.53597829300887 6.53597829300887 Yes 6.8775 1.23127448313378 1.51160500148924 C36H38BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)c5cnccn5)B(O)O WUVJOGYHYARGME-MZSJJGOWSA-N N-(2-Pyrazinecarbonyl)-L-(2-naphthyl)-alanine-L-(2-naphthyl)-alanine-L-leucine boronic acid 594322 Y 1.01 1.01 0.676666666666667 3 8.04758329449811 3 8.04758329449811 7.02776026208162 7.02776026208162 Yes 1.1451135204368 1.01982303241649 C45H50BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)c5cnccn5)B6O[C@@H]7C[C@H]8C[C@@H]([C@@H]7O6)C8(C)C IVBLMKBQVJKOIM-OLCNCULJSA-N (+)-PinanediolN-(2-pyrazinecarbonyl)-L-(2-naphthyl)-alanine-L-(2-naphthyl)-alanine-L-leucine boronate 594323 N, Y 1.01 0.724285714285714 0.867142857142857 7 7.62422867259368 7 8.03958722391685 6.78017206819321 6.78017206819321 Yes 7.3625 1.18574973364345 1.25941515572364 C32H36BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4cnccn4)B(O)O TWCWZQBXMVWKHS-HPUNYJORSA-N N-(2-Pyrazinecarbonyl)-L-phenylalanine-L-(2-naphthyl)-alanine-L-Leucine boronic acid 594324 N, Y 1.01 0.676666666666667 0.676666666666667 3 8.04758329449811 3 8.04758329449811 7.02776026208162 7.02776026208162 Yes 1.1451135204368 1.01982303241649 C41H48BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc3ccccc3)NC(=O)c4cnccn4)B5O[C@@H]6C[C@H]7C[C@@H]([C@@H]6O5)C7(C)C MLFXJHSMONQVSS-QINFWIETSA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-phenylalanine-L-(2-naphthyl)-alanine-L-leucine boronate 594354 N, Y 0.867142857142857 0.724285714285714 0.867142857142857 7 6.85353106437747 7 8.03958722391685 6.10823617484549 6.10823617484549 Yes 6.125 1.31618801136487 1.93135104907136 C28H34BN5O6 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O SQZHZWUWEIEQQF-SONWIMMPSA-N N-(2-Pyrazinecarbonyl)-L-phenylalanine-L-tyrosine-Lleucineboronic acid 594355 Y 1.01 1.01 0.676666666666667 3 8.03958722391685 3 8.03958722391685 7.01938625269318 7.01938625269318 Yes 1.14534048056299 1.02020097122367 C37H46BN5O6 CC(C)C[C@@H](NC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B4O[C@@H]5C[C@H]6C[C@@H]([C@@H]5O4)C6(C)C RJXPBSCXONULDZ-SBZCVCISSA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-phenylalanine-L-tyrosine-L-leucine boronate 594356 N, Y 1.01 0.295714285714286 0.867142857142857 7 7.38058647764163 7 8.03958722391685 6.37067691642616 6.37067691642616 Yes 7.0825 1.26196750037466 1.66891030749069 C32H36BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c4cnccn4)B(O)O RMFKLORSJSUOQK-HPUNYJORSA-N N-(2-Pyrazinecarbonyl)-L-(2-naphthyl)-alanine-Lphenylalanine-L-leucine boronic acid 594357 Y 1.01 1.01 0.676666666666667 3 8.04758329449811 3 8.04758329449811 7.02776026208162 7.02776026208162 Yes 1.1451135204368 1.01982303241649 C41H48BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c4cnccn4)B5O[C@@H]6C[C@H]7C[C@@H]([C@@H]6O5)C7(C)C WHYHYGVGBVKGMC-QINFWIETSA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-(2-naphthyl)-alanine-L-phenylalanine-L-leucine boronate 594364 Y 1.01 1.01 0.676666666666667 3 8.03958722391685 3 8.03958722391685 7.01938625269318 7.01938625269318 Yes 1.14534048056299 1.02020097122367 C28H34BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B(O)O WXSBJLWLFBBGKF-SONWIMMPSA-N N-(2-Pyrazinecarbonyl)-L-phenylalanine-L-phenylalanine-L-leucine boronic acid 594365 N, Y 1.01 0.676666666666667 0.676666666666667 3 8.03958722391685 3 8.03958722391685 7.01938625269318 7.01938625269318 Yes 1.14534048056299 1.02020097122367 C37H46BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)c3cnccn3)B4O[C@@H]5C[C@H]6C[C@@H]([C@@H]5O4)C6(C)C LKAOGQXLHREJBG-FULXZUTPSA-N (+)-Pinanediol-(2-pyrazinecarbonyl)-L-phenylalanine-L-phenylalanine-L-leucine boronate 594407 N, Y 1.01 0.581428571428571 0.867142857142857 7 7.9537001164092 7 8.03958722391685 6.79883220134219 6.79883220134219 Yes 7.5575 1.18249531475857 1.24075502257466 C29H38BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)NC(=O)c3cnccn3)B(O)O BJJCLDNVNAULGO-KYPHJKQUSA-N N-(2-Pyrazinecarbonyl)-L-leucine-L-(2-naphthyl)-alanine-L-leucine boronic acid 594408 N, Y 1.01 0.676666666666667 0.676666666666667 3 8.03958722391685 3 8.03958722391685 7.01938625269318 7.01938625269318 Yes 1.14534048056299 1.02020097122367 C38H50BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(C)C)NC(=O)c3cnccn3)B4O[C@@H]5C[C@H]6C[C@@H]([C@@H]5O4)C6(C)C FTONXMULRNIQKY-SQLYWBQWSA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-leucine-L-(2-naphthyl)-alanine-L-leucine boronate 594409 Y 1.01 1.01 0.676666666666667 3 8.03958722391685 3 8.03958722391685 7.01938625269318 7.01938625269318 Yes 1.14534048056299 1.02020097122367 C25H36BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c2cnccn2)B(O)O FOZWVVJZMJYWRL-JAXLGGSGSA-N N-(2-Pyrazinecarbonyl)-L-leucine-L-phenylalanine-L-leucine boronic acid 594419 Y 1.01 1.01 0.676666666666667 3 8.03958722391685 3 8.03958722391685 7.01938625269318 7.01938625269318 Yes 1.14534048056299 1.02020097122367 C34H48BN5O5 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c2cnccn2)B3O[C@@H]4C[C@H]5C[C@@H]([C@@H]4O3)C5(C)C BZGCNFXRYRSVGV-WTRQSUMKSA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-leucine-L-phenylalanine-L-leucine boronate 594420 N, Y 1.01 0.724285714285714 0.867142857142857 7 7.03282980082385 7 8.03958722391685 6.08483280893621 6.08483280893621 Yes 6.4325 1.32125030816128 1.95475441498064 C28H34BN5O6 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c3cnccn3)B(O)O GWNKDNFLPBMYRW-SONWIMMPSA-N N-(2-Pyrazinecarbonyl)-L-tyrosine-L-phenylalanine-L-leucine boronic acid 594421 Y 1.01 1.01 0.676666666666667 3 8.03958722391685 3 8.03958722391685 7.01938625269318 7.01938625269318 Yes 1.14534048056299 1.02020097122367 C37H46BN5O6 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c3cnccn3)B4O[C@@H]5C[C@H]6C[C@@H]([C@@H]5O4)C6(C)C JHNJYQUBLDECNX-CDNNUJRZSA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-tyrosine-Lphenylalanine-L-leucine boronate 594443 Y 1.01 1.01 0.676666666666667 3 8.15325 3 8.15325 6.94975563937617 6.94975563937617 Yes 1.17317074485397 1.20349436062383 C22H38BN5O5 CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)B(O)O IESAJWLUMKWORJ-JENIJYKNSA-N N-(2-Pyrazinecarbonyl)-L-leucine-L-leucine-L-leucine boronic acid 594444 N, Y 1.01 0.676666666666667 0.676666666666667 3 8.04758329449811 3 8.04758329449811 7.02776026208162 7.02776026208162 Yes 1.1451135204368 1.01982303241649 C38H50BN5O5 CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c3cnccn3)B4O[C@@H]5C[C@H]6C[C@@H]([C@@H]5O4)C6(C)C RRPGUCCEAVHYIE-SQLYWBQWSA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-(2-naphthyl)-alanine-L-leucine-L-leucine boronate 594452 N, Y 1.01 0.581428571428571 0.867142857142857 7 7.56440918212367 7 8.04758329449811 6.32812066358025 6.32812066358025 Yes 6.965 1.27171773775013 1.71946263091786 C29H38BN5O5 CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c3cnccn3)B(O)O JDEYWDRPWMNFSC-KYPHJKQUSA-N N-(2-Pyrazinecarbonyl)-L-(2-naphthyl)alanine-L-leucine-L-leucine boronic acid 594459 Y 1.01 1.01 0.676666666666667 3 8.15325 3 8.15325 6.94975563937617 6.94975563937617 Yes 1.17317074485397 1.20349436062383 C31H50BN5O5 CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)B2O[C@@H]3C[C@H]4C[C@@H]([C@@H]3O2)C4(C)C SJOROJZSBVZLOM-OADPSMRFSA-N (+)-Pinanediol N-(2-pyrazinecarbonyl)-L-leucine-Lleucine-L-leucine boronate 594773 N, Y 0.676666666666667 0.121111111111111 0.121111111111111 18 5.26205902777778 18 5.3930625 2.37700335507418 2.37700335507418 Yes 2 2.26884934280276 3.01605914492582 C36H51NO9 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3cccc(N[C@@H]4[C@H](C)O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6)c3)O[C@@H]8O[C@@]9(C)CC[C@@H]1[C@@]28OO9 FBJOCQUDHHHWSE-WOKIIMGKSA-N N-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-yl]-3-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-oxy]aniline 594866 N, Y 0.676666666666667 0.771904761904762 0.105238095238095 21 6.20003125 21 6.20003125 4.38731067485585 4.38731067485585 Yes 1.41317351550531 1.81272057514415 C49H76O15 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC[C@@H](CO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@H]7O[C@@H]8O[C@@]9(C)CC[C@H]%10[C@H](C)CC[C@@H]([C@H]7C)[C@@]8%10OO9)O[C@@H]%11O[C@@]%12(C)CC[C@@H]1[C@@]2%11OO%12 PEDALXVTCNEIDB-MATYVOKUSA-N (3R,3'R,3''R,5aS,5a'S,5a''S,6R,6'R,6''R,8aS,8a'S,8a''S,9R,9'R,9''R,10S,10'S,10''S,12R,12'R,12''R,12aR,12a'R,12a''R)-10,10',10''-[(S)-1,2,4-butanetriyltris(oxy)]tris[decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin] 595234 N, Y 0.295714285714286 0.152857142857143 0.152857142857143 7 4.33685204081633 7 4.96842857142857 5.46682348190836 5.3156695703129 Yes 0.934675962399242 -0.347240998884327 C22H27N5O2 OCc1cccc(c1)c2nc(N3CCOCC3)c4ccn(C5CCNCC5)c4n2 IOBPQMXNKOPXNC-UHFFFAOYSA-N (3-(4-morpholino-7-(piperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl)methanol 595610 N, Y 0.885 0.135 0.135 8 5.20886551339286 8 5.20886551339286 4.79603040527328 4.79603040527328 Yes 1.08607850101735 0.41283510811958 C26H32N4O5 CC(C)(C)c1ccc(Cn2nc(cc2C(=O)NN[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c4ccccc4)cc1 IGDYIOOGWVQRKD-STAYPELNSA-N 1-(4-tert-Butylbenzyl)-3-phenyl-N'-(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-1H-pyrazole-5-carbohydrazide 596262 Y 1.01 1.01 1.01 1 8.14064642857143 1 8.14064642857143 6.62061628559124 6.62061628559124 Yes 1.22959043046919 1.52003014298019 C20H27BN4O5 COc1ccc(cc1)C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2cnccn2 GWXQPHHVNWARCP-DAFXYXGESA-N (R)-1-[3-Pyrazinamido-3-(4-methoxyphenyl)propan-amido]-3-methylbutyl boronic acid 596263 Y 1.01 1.01 1.01 1 8.14064642857143 1 8.14064642857143 6.62061628559124 6.62061628559124 Yes 1.22959043046919 1.52003014298019 C19H24BClN4O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1cnccn1)c2ccc(Cl)cc2)B(O)O DDXBOJCFXBLULG-LWKPJOBUSA-N (R)-1-[3-Pyrazinamido-3-(4-chlorophenyl)propan-amido]-3-methylbutyl boronic acid 596330 Y 1.01 1.01 0.51 2 8.15325 2 8.15325 6.58880290295481 6.58880290295481 Yes 1.23744026344203 1.56444709704519 C21H27BN2O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1ccccc1)c2ccccc2)B(O)O DWMSGOJLRANGLD-GGYWPGCISA-N (1R)-1-(3-benzamido-3-phenylpropanamido)-3-methylbutylboronic acid, (R)-1-(3-Benzamido-3-phenylpropanamido)-3-methylbutyl boronic acid 596331 Y 1.01 1.01 0.51 2 8.15325 2 8.15325 6.76927927116549 6.76927927116549 Yes 1.20444875641779 1.38397072883451 C22H29BN2O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1ccccc1)c2ccc(C)cc2)B(O)O VEIKJSASZTVAQF-ANYOKISRSA-N (1R)-1-(3-benzamido-3-p-tolylpropanamido)-3-methylbutylboronic acid, (R)-1-[3-Benzamido-3-(4-methylphenyl)propanamido]-3-methylbutyl boronic acid 596332 N, Y 0.593333333333333 0.426666666666667 0.926666666666667 12 5.06347318072712 12 7.68321006944444 5.37123830810164 5.37123830810164 Yes 5.51777777777778 1.43043552133138 2.3119717613428 C22H29BN2O5 COc1ccc(cc1)C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2ccccc2 JQJKHOAJOAWMLN-ANYOKISRSA-N (1R)-1-(3-benzamido-3-(4-methoxyphenyl)propanamido)-3-methylbutylboronic acid, (R)-1-[3-Benzamido-3-(4-methoxyphenyl)propanamido]-3-methylbutylboronic Acid 596333 Y 1.01 1.01 0.51 2 8.15325 2 8.15325 6.76927927116549 6.76927927116549 Yes 1.20444875641779 1.38397072883451 C21H26BClN2O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1ccccc1)c2ccc(Cl)cc2)B(O)O SDDYRHPGDXILIM-GGYWPGCISA-N (1R)-1-(3-benzamido-3-(4-chlorophenyl)propanamido)-3-methylbutylboronic acid, (R)-1-[3-Benzamido-3-(4-chlorophenyl)propanamido]-3-methylbutyl boronic acid 596334 Y 1.01 1.01 1.01 1 8.14064642857143 1 8.14064642857143 6.17911907704904 6.17911907704904 Yes 1.31744449768059 1.96152735152239 C20H26BN3O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1cccnc1)c2ccccc2)B(O)O HLZTYGFKTWTUGN-ZVAWYAOSSA-N (R)-1-[3-Nicotinamido-3-phenylpropan-amido]-3-methylbutyl boronic acid 596390 Y 1.01 1.01 1.01 1 8.14064642857143 1 8.14064642857143 6.62061628559124 6.62061628559124 Yes 1.22959043046919 1.52003014298019 C21H28BN3O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1cccnc1)c2ccc(C)cc2)B(O)O MLOQLTQHVGQBKI-GGYWPGCISA-N (R)-1-[3-Nicotinamido-3-(4-methylphenyl)propan-amido]-3-methylbutyl boronic acid 596391 Y 1.01 1.01 1.01 1 8.15325 1 8.15325 6.58880290295481 6.58880290295481 Yes 1.23744026344203 1.56444709704519 C21H28BN3O5 COc1ccc(cc1)C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2cccnc2 IQXGJRIAFNXLHT-GGYWPGCISA-N (R)-1-[3-Nicotinamido-3-(4-methoxyphenyl)propan-amido]-3-methylbutyl boronic acid 596392 Y 1.01 1.01 1.01 1 8.14064642857143 1 8.14064642857143 6.62061628559124 6.62061628559124 Yes 1.22959043046919 1.52003014298019 C20H25BClN3O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1cccnc1)c2ccc(Cl)cc2)B(O)O QJANVDWKNCKKBH-ZVAWYAOSSA-N (R)-1-[3-Nicotinamido-3-(4-chlorophenyl)propan-amido]-3-methylbutyl boronic acid 596393 Y 1.01 1.01 1.01 1 8.14064642857143 1 8.14064642857143 6.62061628559124 6.62061628559124 Yes 1.22959043046919 1.52003014298019 C26H35BN2O5 COc1ccc(cc1)C(CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2cccc3CCCCc23 MSSZNBZSOLDJMO-CGAIIQECSA-N (R)-1-[3-(5,6,7,8-Tetrahydronaphthalen-1-yl)amido-3-(4-methoxyphenyl)propan-amido]-3-methylbutyl boronic acid 596457 N, Y 0.555454545454546 0.282727272727273 1.01 11 4.51367875986395 11 5.47847356150793 5.19834637337947 5.19834637337947 Yes 5.49555555555555 1.0538877496819 0.280127188128464 C22H29BN2O5 COc1ccc(cc1)[C@H](CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2ccccc2 JQJKHOAJOAWMLN-PMACEKPBSA-N (R)-1-[(S)-3-Benzamido-3-(4-methoxyphenyl)propanamido]-3-methylbutylboronic Acid 596458 N, Y 0.676666666666667 0.51 1.01 12 6.02153503545893 12 5.47278124135033 5.50552160552747 5.50552160552747 Yes 6.09666666666667 0.994053176697324 -0.0327403641771395 C22H29BN2O5 COc1ccc(cc1)[C@@H](CC(=O)N[C@@H](CC(C)C)B(O)O)NC(=O)c2ccccc2 JQJKHOAJOAWMLN-UXHICEINSA-N [(1R)-1-[[(3R)-3-(4-Methoxyphenyl)-3-[(phenylcarbonyl)amino]-1-oxopropyl]amino]-3-methylbutyl]boronic Acid 596505 Y 0.76 1.01 0.76 4 6.42224821428572 4 6.42224821428572 5.82873622441663 5.82873622441663 Yes 1.10182515849368 0.593511989869085 C25H33NO7 CCCCNCC(=O)O[C@@H]1[C@]2(O[C@H]2[C@@H]3O[C@@]34[C@H]5CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]147)C(C)C AZBQEDNRBPEONY-LOGPOTQBSA-N Triptolidyl2-(butan-1-amine-1-yl)acetate 596628 N, Y 1.01 0.51 0.76 4 5.095515625 4 5.095515625 4.63644780536277 4.63644780536277 Yes 1.09901283027628 0.45906781963723 C30H30N4O7 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@H]5CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2OC(=O)CNc8nccc(n8)c9cccnc9 AKGKFFNXFVAJMX-FTLTXUJUSA-N Triptolidyl2-(4-(pyridin-3-yl)pyrimidin-2-amine-1-yl)acetate 596629 Y 1.01 1.01 0.76 4 5.79919196428571 4 5.79919196428571 4.63998932190682 4.63998932190682 Yes 1.24982873061926 1.15920264237889 C25H33NO9 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@H]5CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@H]2OC(=O)CN(CCO)CCO RFIDOYIVAJYFSN-LOGPOTQBSA-N Triptolidyl2-(2,20-azanediyldiethanol-1-yl)acetate 597284 Y 1.01 1.01 1.01 1 8.14064642857143 1 8.14064642857143 6.62061628559124 6.62061628559124 Yes 1.22959043046919 1.52003014298019 C19H25BN4O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1cnccn1)c2ccccc2)B(O)O MCYRZMUJTLECPS-LWKPJOBUSA-N (R)-1-(3-Pyrazinamido-3-phenylpropanamido)-3-methylbutyl boronic acid 597285 Y 1.01 1.01 1.01 1 8.15325 1 8.15325 6.58880290295481 6.58880290295481 Yes 1.23744026344203 1.56444709704519 C20H27BN4O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1cnccn1)c2ccc(C)cc2)B(O)O WXSNSXSTOXJAHD-DAFXYXGESA-N (R)-1-[3-Pyrazinamido-3-(4-methylphenyl)propanamido]-3-methylbutyl boronic acid 598087 N, Y 0.543333333333333 0.943333333333333 0.0766666666666667 15 5.91070009770978 15 5.75004991883117 5.30755615925304 5.31087632105601 No 5.57 1.08269324518705 0.439173597775159 C50H58N12O13 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N/OCCNC(=O)CCC[C@@H]5NC(=O)[C@@H](Cc6ccccc6)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC5=O)c7ccccc7nc34)C2=O WUEFOEAIDROUBP-VCZJQYJRSA-N 2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-8-{3-[(2-{[(Z)-{[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylidene}amino]oxy}ethyl)carbamoyl]propyl}-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid 598089 N, Y 0.51 0.843333333333333 0.0933333333333333 12 5.63162055182116 12 5.14994444444444 5.54412821350249 5.46795651074595 Yes 5.83333333333333 0.941840783540153 -0.318012066301506 C58H65N13O14 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\OCCNC(=O)CCC(=O)NCc5ccc(C[C@@H]6NC(=O)[C@@H](Cc7ccccc7)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC6=O)cc5)c8ccccc8nc34)C2=O RUUXOWOHEJZKAR-IAKHXZQESA-N 2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-8-{[4-({3-[(2-{[(E)-{[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylidene}amino]oxy}ethyl)carbamoyl]propanamido}methyl)phenyl]methyl}-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid 598091 N, Y 0.51 0.61 0.06 20 4.15723489206478 20 5.25204028679654 5.27028832407714 5.13510875929015 No 5.81333333333333 1.0227709933689 0.116931527506387 C62H73N13O17 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\OCCNC(=O)COCCOCCOCC(=O)NCc5ccc(C[C@@H]6NC(=O)[C@@H](Cc7ccccc7)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC6=O)cc5)c8ccccc8nc34)C2=O VGFHUCRCHTYYLJ-JDVSJNKNSA-N 2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-8-{[4-({2-[2-(2-{[(2-{[(E)-{[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylidene}amino]oxy}ethyl)carbamoyl]methoxy}ethoxy)ethoxy]acetamido}methyl)phenyl]methyl}-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid 598093 N, Y 0.676666666666667 0.787777777777778 0.121111111111111 9 5.45756586238662 9 5.62899389880952 5.49501724665452 5.21269048605012 Yes 1.0798634436235 0.416303412759404 C62H73N13O16 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CC\C=N\NC(=O)COCCOCCOCC(=O)NCc5ccc(C[C@@H]6NC(=O)[C@@H](Cc7ccccc7)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC6=O)cc5)c8ccccc8nc34)C2=O LHDRGDKBCVAGOV-DBSZGYMZSA-N 2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-8-({4-[(2-{2-[2-({N'-[(1E)-3-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]propylidene]hydrazinecarbonyl}methoxy)ethoxy]ethoxy}acetamido)methyl]phenyl}methyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid 598094 Y 1.01 1.01 0.51 2 5.26157961309524 2 5.26157961309524 6.09885764565333 6.09885764565333 Yes 0.862715596722475 -0.83727803255809 C23H20N2O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CCC=O)c5ccccc5nc34)C2=O NTPKRZZPWMTIBN-QHCPKHFHSA-N 3-((S)-4-Ethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-11-yl)-propionaldehyde 598111 Y N, Y 0.357222222222222 0.121111111111111 0.148888888888889 72 5.19578127273479 72 potent 7.186 5.61452658730159 5.1934070928396 5.1934070928396 Yes 2 1.08108732609131 0.421119494461987 C19H14N2O2 CC(=O)c1ccc(Nc2c3ccoc3nc4ccccc24)cc1 VJDPGTFIMDGXDQ-UHFFFAOYSA-N 1-[4-(furo[2,3-b]quinolin-4-ylamino)phenyl]ethanone, SID535586 598755 N, Y 0.676666666666667 0.313030303030303 0.706969696969697 66 5.86183070559279 66 5.04611530011461 5.41207011177179 5.41207011177179 Yes 0.932381731186152 -0.365954811657178 C19H21BO7 COc1cc(cc(OC)c1OC)C(=O)\C=C\c2ccc(OC)c(c2)B(O)O AKNGHUAJAODDJA-FNORWQNLSA-N 2-Methoxy-5-[(1E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-en-1-yl]boronic acid 599629 N, Y 0.343333333333333 0.176666666666667 0.176666666666667 6 5.741125 6 5.741125 4.46835747991016 4.46835747991016 Yes 1.28484012879727 1.27276752008984 C43H47N5O5 Oc1cccc2c3ccnc(C4=C[C@@]5(O)CC\C=C/CCCCN6CC[C@@H]4[C@]7(C[C@@H]8CCC(=O)\C(=C/c9ccc(cc9)[N+](=O)[O-])\CCN8[C@@H]57)C6)c3[nH]c12 KJVQFYJJMRSIAM-RXCVRYRWSA-N 30-(4-Nitrophenyl)manzamine F 600085 Y 1.01 1.01 1.01 3 5.34034375 3 5.34034375 5.70728515626285 5.70728515626285 Yes 0.935706488073372 -0.366941406262851 C23H13BrN4O4 [O-][N+](=O)c1ccc2c(c1)C(=O)c3c(cccc23)C(=O)Nc4ccccc4n5cc(Br)cn5 BPEPCCJDRRVVLR-UHFFFAOYSA-N N-(2-(4-bromo-1H-pyrazol-1-yl)phenyl)-7-nitro-9-oxo-9H-fluorene-1-carboxamide 601596 N, Y 0.385 0.76 0.26 8 6.13247767857143 8 6.32382440476191 4.38861258772448 4.38861258772448 Yes 1.44096209869389 1.93521181703743 C22H24O7 COc1cc(\C=C\C(=O)\C=C\c2cc(OC)c(OC)c(OC)c2)cc(OC)c1O SKZNJIJSGSQNJQ-CDJQDVQCSA-N (1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one, (1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one 601655 N, Y 0.867142857142857 0.581428571428571 0.295714285714286 7 4.38897544642857 7 4.96528125 6.46073073556805 6.46073073556805 Yes 6.55 0.768532454489211 -1.49544948556805 C33H40N3O11 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)CNC(=O)OC4CC(C)(C)N([O])C(C)(C)C4)c5cc6OCOc6cc25 NBXJRSXIHKGWRN-PCULNXKLSA-N 1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl N-({[(10S,11S,15R,16R)-16-(4-hydroxy-3,5-dimethoxyphenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-10-yl]carbamoyl}methyl)carbamate 601659 Y 0.867142857142857 1.01 0.295714285714286 7 7.59037500000001 7 7.59037500000001 6.58232240834229 6.58232240834229 Yes 6.29 1.1531454293974 1.00805259165772 C36H46N3O11S COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)[C@H](CCSC)NC(=O)OC4CC(C)(C)N([O])C(C)(C)C4)c5cc6OCOc6cc25 HKZWDMLXMASSPU-LUMKLEGXSA-N 1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl N-[(1S)-1-{[(10S,11S,15R,16R)-16-(4-hydroxy-3,5-dimethoxyphenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7-trien-10-yl]carbamoyl}-3-(methylsulfanyl)propyl]carbamate 603093 Y 0.0869230769230769 1.01 0.240769230769231 13 5.78097355769231 13 5.06535625 4.57857503426314 4.55307208282943 Yes 1.11251395933363 0.51228416717057 C30H44O7 C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4C[C@@H]3O DYOKDAQBNHPJFD-JNTBEZBXSA-N (6R)-6-((5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid, Ganoderic acid A, ganoderic acid A GANODERIC ACID A 610325 N, Y 0.152857142857143 0.152857142857143 0.152857142857143 7 6.26967232142857 7 6.94628125 2.24984178841843 2.24984178841843 Yes 2 3.08745320926901 4.69643946158157 C32H48O6 CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)[C@H]5CO[C@H](C5)[C@H](O)C(C)(C)O GYXZUMLIUNJOEV-KGFLTEPUSA-N Protoxylocarpin G, protoxylocarpin G PROTOXYLOCARPIN G 610396 N, Y 0.21 0.81 0.21 5 5.19622857142857 5 5.19622857142857 3.39810136846601 3.39810136846601 Yes 2 1.52915643413377 1.79812720296256 C27H34O8 COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@H]3CC[C@@]5(C)[C@H](OC(=O)C[C@@]45O)c6cocc6 OQQDWKJSAQRSAX-CJAIBOSUSA-N Xylocensin K XYLOCENSIN K 610502 N, Y 0.26 0.938571428571429 0.831428571428571 28 7.4759149872449 28 7.51835394345238 4.82566812436633 4.8317377114857 Yes 1.55603519735358 2.68661623196668 C30H44O9 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O PMTSPAGBAFCORP-HBUONDEYSA-N PERUVOSIDE, Peruvoside, SID93576955, peruvoside PERUVOSIDE 610696 N, Y 0.676666666666667 0.343333333333333 1.01 3 5.31004511856179 3 6.74313020833333 4.77806620181275 4.77806620181275 Yes 1.41126763914972 1.96506400652058 C23H43N3O6Si2 C\C(=C/1\C=NC(=O)N([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O)C1=O)\N LRYFEJDOJXZHHU-ILVBAZIHSA-N 5-(1-aminoethylidene)-3-((2R,3S,4S,5R)-4-(tert-butyldimethylsilyloxy)-5-((tert-butyldimethylsilyloxy)methyl)-3-hydroxytetrahydrofuran-2-yl)pyrimidine-2,4(3H,5H)-dione 612046 N, Y 0.225189873417722 0.250506329113924 0.0454430379746836 395 4.84030205686595 395 5.77893064679622 5.41196821470044 5.41196821470044 No 1.06780572566908 0.366962432095783 C29H43N9O6Si CNC(=O)NC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC(=O)N(C)OC)n2cnc3c(NC(=O)Nc4ccccc4)ncnc23 NYPBSVOEXWTKPG-RFEOYDEGSA-N 2-((2S,3R,4R,5R)-4-(tert-butyldimethylsilyloxy)-2-((3-methylureido)methyl)-5-(6-(3-phenylureido)-9H-purin-9-yl)tetrahydrofuran-3-yl)-N-methoxy-N-methylacetamide 612049 N, Y 0.266637168141593 0.337433628318584 0.142743362831858 113 5.84532943798288 113 6.02088341562282 6.11684831099569 6.11684831099569 Yes 0.984311382186744 -0.0959648953728696 C29H41N7O7Si CCOC(=O)C[C@@H]1[C@@H](COC(=O)NC)O[C@H]([C@@H]1O[Si](C)(C)C(C)(C)C)n2cnc3c(NC(=O)Nc4ccccc4)ncnc23 BREOAZMLSWYFIF-RFEOYDEGSA-N ethyl 2-((2S,3R,4R,5R)-4-(tert-butyldimethylsilyloxy)-2-((methylcarbamoyloxy)methyl)-5-(6-(3-phenylureido)-9H-purin-9-yl)tetrahydrofuran-3-yl)acetate 613260 N, Y 0.625384615384616 0.625384615384616 0.394615384615385 13 5.700125 13 5.700125 5.97555718438861 5.92428372568986 Yes 6.18025749891599 0.962162729526639 -0.22415872568986 C49H50ClN3O13 COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c(C)n2C(=O)c8ccc(Cl)cc8 VWODTBOQFNUCFF-XNSMRCHSSA-N N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-{1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamide 613261 N, Y 0.787777777777778 0.343333333333333 0.565555555555556 9 5.700125 9 5.700125 5.73607804554549 5.67334622568986 Yes 5.565257498916 1.00472010225445 0.0267787743101398 C47H45ClN2O14 COc1ccc2c(c1)c(CC(=O)NCCOC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c(C)n2C(=O)c8ccc(Cl)cc8 JAGXFUWBZQRICT-KSUMLHGQSA-N 2-[2-{1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamido]ethyl podophyllotoxinyl succinate 613264 N, Y 0.724285714285714 0.581428571428571 0.724285714285714 7 5.583625 7 5.583625 5.84219270010823 5.8850123313678 Yes 6.087757498916 0.948787306738276 -0.301387331367801 C45H47FN2O11 COc1cc(cc(OC)c1OC)[C@@H]2[C@H]3[C@@H](COC3=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c4ccc(c(F)c4)c5ccccc5)c6cc7OCOc7cc26 HMCMYNRJZRRAIZ-YGAFGDHRSA-N (S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(2-fluorobiphenyl-4-yl)propanamide 613265 N, Y 0.724285714285714 0.724285714285714 0.724285714285714 7 5.24964732142857 7 5.24964732142857 5.81833358528882 5.7963248313678 Yes 5.855257498916 0.905685494542888 -0.546677509939229 C44H48N2O12 COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)NCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36 ZIZNAZCSAFFZHQ-WCNAGMSRSA-N (S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(6-methoxynaphthalen-2-yl)propanamide 613266 N, Y 0.76 0.76 0.635 8 6.99538430059524 8 7.09078174603174 5.25036020598702 5.20480737212739 Yes 4.30102999566398 1.36235238675769 1.88597437390435 C46H48N2O12 COc1cc(cc(OC)c1OC)[C@@H]2[C@H]3[C@@H](COC3=O)[C@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c4cccc(c4)C(=O)c5ccccc5)c6cc7OCOc7cc26 VYMSOJINPHSSSE-UTLYFPIKSA-N (S)-N-{(Succinylpodophyllotoxinyl)but-4-yl}-2-(3-benzoylphenyl)propanamide 613341 Y 0.676666666666667 1.01 0.343333333333333 3 8.03820416666667 3 8.03820416666666 4.6671234279415 4.6671234279415 Yes 1.72230374678821 3.37108073872516 C29H34O10 C\C(=C\[C@H]1O[C@]23O[C@@]4(CC[C@@]5(C)[C@@H]2[C@@H]1[C@@](C)(O)C5=O)C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7CC=C4C3=O)\C(=O)O GBIGSKNEWMRPTE-HLVFYAQTSA-N schirubridilactone B SCHIRUBRIDILACTONE B 613342 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 7.23779166666667 3 7.23779166666667 3.9530990340563 3.9530990340563 Yes 1.83091584711449 3.28469263261037 C29H34O12 CC1(C)O[C@@H]2CC(=O)O[C@@]23C[C@]45CC[C@@]6(C)[C@@H]7[C@@](O)([C@H]8OC(=O)[C@](C)(O)[C@H]8O[C@@]7(O4)C(=O)C5=CC[C@@H]13)[C@@](C)(O)C6=O ZQOONWLSKQGNJP-UUULOBSYSA-N schirubridilactone E SCHIRUBRIDILACTONE E 613343 Y 0.343333333333333 1.01 0.343333333333333 3 5.18373645833333 3 5.18373645833333 4.73027310417215 4.73027310417215 Yes 1.09586409583016 0.453463354161182 C28H36O9 C[C@@H]1[C@H](O[C@]23[C@@H](O)C[C@]4(O)C[C@]56OC(=O)C[C@H]5OC(C)(C)[C@@H]6C[C@@H](O)[C@H]4C2=CC[C@H]13)[C@@H]7OC(=O)C(=C7)C DBZQQSSVNJNBJN-HAWFGQBZSA-N schirubridilactone F SCHIRUBRIDILACTONE F 613349 N, Y 0.76 0.76 0.635 8 7.1904375 8 7.1904375 6.71752862621304 6.712757498916 Yes 6.712757498916 1.0711600264364 0.477680001083999 C45H45N3O12S COc1cc(cc(OC)c1OC)[C@@H]2[C@H]3[C@@H](COC3=O)[C@H](OC(=O)CCC(=O)NCc4ccc(NS(=O)(=O)c5cccc6c(cccc56)N(C)C)cc4)c7cc8OCOc8cc27 MRGXTHHOSIIBES-DMSSETKZSA-N Podophyllotoxinyl 4-[4-{5-(dimethylamino)naphthalene-1-sulfonamido}benzylamino]-4-oxobutanoate 613350 N, Y 0.787777777777778 0.343333333333333 0.565555555555556 9 5.700125 9 5.700125 5.69946564547917 5.70951195499203 Yes 5.952757498916 0.99835590939015 -0.00938695499203046 C50H52ClN3O13 COc1ccc2c(c1)c(CC(=O)NCCCCCNC(=O)CCC(=O)O[C@H]3[C@@H]4COC(=O)[C@H]4[C@@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c(C)n2C(=O)c8ccc(Cl)cc8 QFVXUGFOHBLZGX-FNAMUTLDSA-N N-{(Succinylpodophyllotoxinyl)pent-5-yl}-2-{1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamide 613351 N, Y 0.787777777777778 0.676666666666667 0.565555555555556 9 5.6268125 9 5.6268125 5.63048736531225 5.7878080613347 Yes 5.755257498916 0.972183673054014 -0.1609955613347 C49H48ClN3O13 COc1ccc2c(c1)c(CC(=O)N3CCN(CC3)C(=O)CCC(=O)O[C@H]4[C@@H]5COC(=O)[C@H]5[C@@H](c6cc(OC)c(OC)c(OC)c6)c7cc8OCOc8cc47)c(C)n2C(=O)c9ccc(Cl)cc9 FLDIDZVWXVYAKF-XNSMRCHSSA-N N-{(Succinylpodophyllotoxinyl)piperazin-4-yl}-2-{1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl}acetamide 613352 N, Y 0.724285714285714 0.438571428571429 0.581428571428571 7 5.06544017857143 7 5.809246875 6.24287079299235 6.49784999325304 Yes 6.297757498916 0.89402600568372 -0.68860311825304 C26H26O11 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)CCC(=O)O)c4cc5OCOc5cc24 FQGIDCZRZSKLJZ-LXFAFOKJSA-N Succinylpodophyllotoxin SUCCINYLPODOPHYLLOTOXIN 613354 Y 1.01 1.01 0.51 2 8.072 2 8.072 4.64812962317449 4.64812962317449 Yes 1.73661249887587 3.42387037682551 C42H72O16 CC[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)C(C)(C)[C@H](CC(=O)O[C@H](CC)C[C@@H]4C[C@H](O[C@@H]5OC[C@@H](OC)[C@H](OC)[C@H]5OC)C(C)(C)[C@H](CC(=O)O1)O4)O2 DLSUXMZHOIJLGM-MNCMQQDLSA-N Cyanolide A CYANOLIDE A 614028 N, Y 0.26 0.885 0.26 8 6.2829375 8 6.46146875 5.3559261045389 5.48166294916434 Yes 1.17874243818384 0.97980580083566 C19H16N3O3S CO[C@H]1C2C(=O)C=C3S[C@H]4C[C@@]13C5=C(N4)C(=O)c6[nH]cc7CC[N+]2=C5c67 TYPMFNKWGPMUPQ-CHJBIQGWSA-O (+)-1-Methoxydiscorhabdin D 614064 N, Y 0.76 0.635 0.26 8 5.08905 8 5.08905 3.36529328111782 3.36529328111782 Yes 1.51221589766156 1.72375671888218 C43H69N7O11 CCCCCCCCCC1CCCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O1 RNGNPXFWUBOPJZ-AXUOUUTOSA-N Cordycommunin CORDYCOMMUNIN 614133 N, Y 1.01 0.51 1.01 2 5.4065625 2 5.4065625 5.63293210332947 5.63293210332947 Yes 0.959813184470008 -0.22636960332947 C66H108O34 C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7[C@@H](O)[C@H](OC[C@H]8O[C@@H](O[C@H]9[C@H](O)CO[C@@H](O[C@H]%10[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]%11[C@H](O)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)O[C@@H]%11CO)[C@@H]%10O[C@@H]%13OC[C@H](O)[C@H](O)[C@H]%13O)[C@@H]9O)[C@H](O)[C@@H](O)[C@@H]8O)O[C@H]7CO JKRZRTFNWXVFSX-WNLSPDAWSA-N (25S)-5alpha-spirostan-3beta-ol 3-O-alpha-L-arabinofuranosyl-(1->6)-beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->3)-[alpha-L-arabinopyranosyl-(1->2)]-beta-D-glucopyranosyl-(1->4)-[alpha-L-rhamnopyranosyl-(1->2)]-beta-D-galactopyranoside ORCHIDASTROSIDE A 614384 N, Y 0.121111111111111 0.343333333333333 0.121111111111111 9 7.38550462962963 9 7.7214375 4.47318061099886 4.47318061099886 Yes 4.51851393987789 1.72616269528983 3.24825688900114 C29H32O10 COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)C4=C(C(=O)[C@@]3(O)[C@H]2OC(=O)C)C5=CC(=O)O[C@@H](c6cocc6)[C@]5(C)CC4 IGHHWHRZZGJKOP-CCDRIMESSA-N Moluccensin H, moluccensin H MOLUCCENSIN H 614692 Y 0.51 1.01 0.676666666666667 6 6.19475 6 6.19475 4.18254896961673 4.18254896961673 Yes 1.48109443427931 2.01220103038327 C16H24O4 C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]3COC(=O)[C@@](O)(CO)[C@]23C JDKSFOWBWOHISV-VHPSDLRFSA-N Oblongolide W1 OBLONGOLIDE W1 614693 N, Y 0.51 0.843333333333333 0.676666666666667 6 6.19475 6 6.19475 4.18254896961673 4.18254896961673 Yes 1.48109443427931 2.01220103038327 C16H24O4 C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]3COC(=O)[C@](O)(CO)[C@]23C JDKSFOWBWOHISV-RBBOIFPTSA-N Oblongolide W2 OBLONGOLIDE W2 614890 Y 0.676666666666667 1.01 1.01 3 5.36767708333333 3 5.36767708333333 4.35522488321436 4.35522488321436 Yes 1.23246840915635 1.01245220011897 C36H42O9 COC(=O)\C(=C/1\[C@H]2C3=C(C[C@H]4[C@@]5(C)[C@@H]6C[C@@H]6[C@@](O)(COC(=O)\C(=C\C)\C)[C@@H]5CC7=C(C)C(=O)O[C@]247)[C@H]8C[C@H]8[C@]3(C)[C@@H](O)C1=O)\C TUNYYJHZXJEAHU-AGBNGXIVSA-N 13'-deoxyshizukaol C SARCANDROLIDE A 614930 Y 1.01 1.01 0.51 2 5.45009375 2 5.45009375 5.2465283177103 5.2465283177103 Yes 1.03880002545732 0.203565432289699 C34H46O10 CO[C@H]1C[C@@H]2[C@@]3(C)[C@@H](O)C[C@@H](OC(=O)C)[C@@]4(C)CO[C@@H]([C@@H](OC(=O)\C(=C\C)\C)[C@@]2(C)C5=C(C)[C@@H](C[C@@H]5O1)C6=CCOC6=O)[C@H]34 IELVEPMRFQCOKL-DBGUIWQXSA-N Chisonimbolinin B CHISONIMBOLININ B 614932 Y 1.01 1.01 0.51 2 7.64258928571429 2 7.64258928571429 4.43899743085615 4.43899743085615 Yes 1.72169265802892 3.20359185485814 C33H44O10 C\C=C(/C)\C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@@H](C[C@H](O)[C@](C)([C@H]4C[C@H](O)O[C@H]5C[C@H](C(=C5[C@]14C)C)C6=CCOC6=O)[C@@H]23)OC(=O)C OVOJZOGJIHRBMM-GKMUKERHSA-N Chisonimbolinin D CHISONIMBOLININ D 614934 N, Y 0.919090909090909 0.828181818181818 0.464545454545455 11 6.4631976461039 11 6.4631976461039 5.09572123033251 5.09572123033251 Yes 4.71428571428571 1.26835777585937 1.36747641577139 C33H44O9 C\C=C(/C)\C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@@H](C[C@H](O)[C@](C)([C@H]4CCO[C@H]5C[C@H](C(=C5[C@]14C)C)C6=CCOC6=O)[C@@H]23)OC(=O)C POBWGJYVMWYKSK-YPDGQOBJSA-N Chisonimbolinin F, chisonimbolinin F CHISONIMBOLININ F 614959 Y 1.01 1.01 0.81 5 7.85134375 5 7.85134375 6.687834397704 6.687834397704 Yes 5.078 1.17397400759436 1.163509352296 C32H42O8 C[C@@H]([C@H]1CC=C(C)C(=O)O1)[C@]2(O)CC[C@]3(C)[C@@H](C[C@]4(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5[C@@H](C[C@@H]34)OC(=O)C)C2=C WUMNNWDKNWWLGB-FZIMZWKVSA-N Longipedlactone M LONGIPEDLACTONE M 614960 Y 1.01 1.01 0.81 5 5.51590625 5 5.51590625 3.91876626794668 3.91876626794668 Yes 5 1.40756193986792 1.59713998205332 C32H40O8 C[C@@H]([C@H]1CC=C(C)C(=O)O1)C2=CC[C@]3(C)[C@@H](C[C@@]4(O)[C@H]3C[C@@H](OC(=O)C)[C@H]5C(C)(C)OC(=O)C=C[C@]56O[C@H]46)C2=C NUGUABFSSDNCNU-NDARPQDRSA-N Longipedlactone N LONGIPEDLACTONE N 614961 Y 1.01 1.01 0.81 5 7.71409375 5 7.71409375 5.65130532488546 5.65130532488546 Yes 5 1.36501096764867 2.06278842511454 C32H42O9 C[C@@H]([C@H]1CC=C(C)C(=O)O1)[C@]2(O)CC[C@]3(C)[C@@H](C[C@@]4(O)[C@H]3C[C@@H](OC(=O)C)[C@H]5C(C)(C)OC(=O)C=C[C@]56O[C@H]46)C2=C GMJDBOQFBWJYSY-GBXIHFCFSA-N Longipedlactone P LONGIPEDLACTONE P 615015 N, Y 1.01 0.81 0.81 5 6.64729375 5 6.64729375 5.22299976567436 5.22299976567436 Yes 5.166 1.27269654379196 1.42429398432564 C30H38O6 C[C@@H]([C@H]1CC=C(C)C(=O)O1)C2=CC[C@]3(C)[C@@H](C[C@]4(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5[C@H](O)C[C@@H]34)C2=C SJCQJLRZUFTNFT-IHRMUONJSA-N Longipedlactone F LONGIPEDLACTONE F 615016 N, Y 1.01 0.41 0.81 5 9.045625 5 9.045625 6.32288553187118 6.32288553187118 Yes 5 1.43061659971615 2.72273946812882 C30H38O7 C[C@@H]([C@H]1CC=C(C)C(=O)O1)C2=CC[C@]3(C)[C@@H](C[C@@]4(O)[C@H]3C[C@@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@]56O[C@H]46)C2=C COACAZUXJVRXJK-VCCYJLPTSA-N Longipedlactone G LONGIPEDLACTONE G 615017 Y 1.01 1.01 0.81 5 7.42580625 5 7.42580625 4.81983240317464 4.81983240317464 Yes 5 1.54067727440251 2.60597384682536 C30H40O8 C[C@@H]([C@H]1CC=C(C)C(=O)O1)[C@]2(O)CC[C@]3(C)[C@@H](C[C@@]4(O)[C@H]3C[C@@H](O)[C@H]5C(C)(C)OC(=O)C=C[C@]56O[C@H]46)C2=C UXMLFMZVVWDUFA-XPVDLBESSA-N Longipedlactone I LONGIPEDLACTONE I 615018 N, Y 1.01 0.41 0.81 5 6.41345625 5 6.41345625 5.24224960128002 5.24224960128002 Yes 5.306 1.22341680343378 1.17120664871998 C32H40O7 C[C@@H]([C@H]1CC=C(C)C(=O)O1)C2=CC[C@]3(C)[C@@H](C[C@]4(O)C=C5C=CC(=O)OC(C)(C)[C@@H]5[C@@H](C[C@@H]34)OC(=O)C)C2=C VPYOIPWGVNGDBV-XVLJLTBWSA-N Logipedlactone J LOGIPEDLACTONE J 615462 N, Y 0.662173913043478 0.183913043478261 0.0534782608695652 23 6.07966700572961 23 6.28570691605097 5.05964751550304 4.90630462329823 No 6.20857142857143 1.28114892952273 1.37940229275274 C24H32N2O2Se2 O=C(CCCCC[Se][Se]CCCCCC(=O)Nc1ccccc1)Nc2ccccc2 WMLLORAXHZMHKK-UHFFFAOYSA-N 6,6'-diselanediylbis(N-phenylhexanamide) 615463 N, Y 0.774705882352941 0.392352941176471 0.0394117647058824 34 6.79393099895187 34 7.24070331941712 5.05155546208162 4.87684558968478 No 6.10714285714286 1.48471039040732 2.36385772973234 C13H16N2OSe O=C(CCCCC[Se]C#N)Nc1ccccc1 KUEQWBIGMIIMRB-UHFFFAOYSA-N N-phenyl-6-selenocyanatohexanamide 1122170 N, Y 0.191818181818182 0.373636363636364 0.464545454545455 11 4.07906405949495 11 5.70873310185185 4.8379786185261 4.8379786185261 Yes 1.1799831193944 0.87075448332575 C18H25AsN4O9S N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(=O)O)C(=O)O ADJQAKCDADMLPP-STQMWFEESA-N 4-(N-(S-Glutathionylacetyl)amino)phenylarsonous acid 616915 N, Y 0.135 0.26 0.218333333333333 24 5.22434870976584 24 6.29364585489993 5.15736788578432 5.15736788578432 Yes 1.2203212945595 1.13627796911561 C13H19AsN2O5S CC(C)(SCC(=O)Nc1ccc(cc1)[As](O)O)[C@@H](N)C(=O)O BTIKNFALDXFWCX-NSHDSACASA-N 4-(N-(S-penicillaminylacetyl)amino)phenylarsonous acid 617083 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.03334523809524 3 5.22436607142857 5.03064700659464 5.03064700659464 Yes 1.03850778330898 0.19371906483393 C28H33NO7 CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@](C)(O)[C@](C)(\C=C\C3=CC(=O)OC3)[C@H]4CCC=C(C)[C@]14C DARAPLZWBKPWQG-GNSXTQCCSA-N 6-O-acetylscutehenanine A 6-O-ACETYLSCUTEHENANINE A 617563 N, Y 0.106774193548387 0.719677419354839 0.042258064516129 31 4.96225475230415 31 5.02975053571428 4.7726736981732 4.71307264973466 No 1.06719138649336 0.316677885979624 C23H22N6O2 O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2 ZVHNDZWQTBEVRY-UHFFFAOYSA-N MOMELOTINIB, Momelotinib, N-(cyanomethyl)-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)benzamide, SID137275866 MOMELOTINIB 617760 N, Y 0.652857142857143 0.795714285714286 0.0814285714285714 14 7.359625 14 7.359625 7.330211080272 7.330211080272 No 11.0162485319869 1.00401269750706 0.0294139197280003 C43H38N4Na2O14S2 [Na+].[Na+].COc1ccc(cc1)C2=CN3[C@@H](C2)C(=Nc4cc(OCCCOc5cc6N=C([C@@H]7CC(=CN7C(=O)c6cc5OC)c8ccc(OC)cc8)S(=O)(=O)[O-])c(OC)cc4C3=O)S(=O)(=O)[O-] GGKZQQYZOLSHDW-CZZKCPPWSA-L sodium (10E,10'E,11aS,11a'S)-8,8'-(propane-1,3-diylbis(oxy))bis(7-methoxy-2-(4-methoxyphenyl)-5-oxo-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-11-sulfonate) 618147 N, Y 1.01 0.51 0.26 4 6.24794642857143 4 6.24794642857143 4.58585763888889 4.58585763888889 Yes 1.36243793867209 1.66208878968254 C39H64O13 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O GUSVHVVOABZHAH-ZREXOAHZSA-N (25R)-5beta-spirostan-3beta-yl-O-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranoside 618148 Y 1.01 1.01 0.51 2 6.24794642857143 2 6.24794642857143 3.83782148649008 3.83782148649008 Yes 1.62799297741322 2.41012494208135 C39H64O13 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)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 ZJCKMLSMXPLTKX-KXRDPUHNSA-N (25R)-5beta-spirostan-3beta-yl O-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranoside 618335 N, Y 0.41 0.81 0.41 5 6.96979505233426 5 6.96979505233425 5.08327025702842 5.08327025702842 Yes 1.37112423694125 1.88652479530583 C57H88O23 C\C=C(\C)/C(=O)O[C@H]1[C@H](OC(=O)\C(=C/C)\C)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C IKGKAFZGBWHFKI-OHYFOYNPSA-N Dodonaeaside A DODONAEASIDE A 618411 N, Y 1.01 0.21 0.61 5 6.29509375 5 6.29509375 6.53414299685388 6.53414299685388 Yes 4.736 0.963415363427311 -0.239049246853879 C44H52N4O7 CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(CCc4c3n(CC5=C[C@@]6(CCO)CC(=C7Nc8ccccc8[C@@]79CCN(C5)[C@@H]69)C(=O)OC)c%10ccc(OC)cc4%10)[C@@H]2O)C(=O)OC PLQSKXBNHSCZCK-KLADJCPRSA-N Biscarpamontamine A BISCARPAMONTAMINE A 618412 N, Y 1.01 0.41 0.61 5 7.25113690476192 5 7.25113690476192 7.27762411822683 7.27762411822683 Yes 5.896 0.99636045871089 -0.026487213464911 C44H50N4O7 COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5[C@H](O)[C@]6(C[C@@H]7C[C@]89CC(=O)C[C@H]8CCN%10CC[C@]%11([C@H]9%10)c%12cccc(OC)c%12N(C6)[C@@]7%11O)[C@@H]%13OCC[C@]%13(C1)[C@@H]45 SCPIROZFVJWUFE-LLSOSBHTSA-N Biscarpamontamine B BISCARPAMONTAMINE B 618413 N, Y 0.41 0.81 0.61 5 6.12703125 5 6.12703125 4.60200827989536 4.60200827989536 Yes 4.554 1.33138205699606 1.52502297010464 C44H52N4O5 COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5C[C@]6(C[C@@H]7C[C@]89CCC[C@H]8CCN%10CC[C@]%11([C@H]9%10)c%12cccc(OC)c%12N(C6)[C@@]7%11O)[C@@H]%13OCC[C@]%13(C1)[C@@H]45 NYMWFPKWCFFOGM-LHZGGTCYSA-N Vobtusine VOBTUSINE 618415 N, Y 1.01 0.21 0.61 5 5.26425 5 5.26425 6.02713914775947 6.02713914775947 Yes 5.832 0.873424334654184 -0.76288914775947 C44H52N4O6 COC(=O)C1=C2Nc3ccccc3[C@@]24CCN5[C@H](O)[C@]6(C[C@@H]7C[C@]89CCC[C@H]8CCN%10CC[C@]%11([C@H]9%10)c%12cccc(OC)c%12N(C6)[C@@]7%11O)[C@@H]%13OCC[C@]%13(C1)[C@@H]45 GANUMCUPKWUEQY-YGXJUAHWSA-N 3-Hydroxy vobtusine 618417 Y 1.01 1.01 1.01 6 5.40570200892857 6 5.40570200892857 4.52652779393062 4.52652779393062 Yes 1.1942270665336 0.879174214997951 C17H15Na6O15P3 [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].COc1ccc(\C=C\c2cc(OC)c(OP(=O)([O-])[O-])c(OC)c2)c(OP(=O)([O-])[O-])c1OP(=O)([O-])[O-] CQRZUBJFLXZMOR-XDVHOFEZSA-H Sodium Stilstatin 3: 2',3',4-O-Triphosphate 618482 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 6.21855803571429 3 6.21855803571429 4.49361575763625 4.49361575763625 Yes 5 1.3838651035409 1.72494227807804 C20H24O7 C[C@]12CC[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@H]4[C@]36CO[C@@H](O[C@H]1O)[C@H]26)C(=C)C5=O SJWINKDBDHFDEN-WEZFAZIHSA-N 11beta,19beta-dihydroxy-6,19;6,20-diepoxy-6,7-seco-entkaur-16-en-15-one-1beta,7-olide SCULPONIN G 618483 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 6.21855803571429 3 6.21855803571429 4.49361575763625 4.49361575763625 Yes 5 1.3838651035409 1.72494227807804 C20H24O7 C[C@]12CC[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@H]4[C@]36CO[C@H](O[C@@H]1O)[C@H]26)C(=C)C5=O SJWINKDBDHFDEN-KKVZTXORSA-N 11beta,19alpha-dihydroxy-6,19;6,20-diepoxy-6,7-seco-ent-kaur-16-en-15-one-1beta,7-olide SCULPONIN H 618662 N, Y 0.343333333333333 0.898888888888889 1.01 9 5.54557804232804 9 5.54557804232804 4.81546573104634 4.81546573104634 Yes 5.11774444926224 1.15161821349377 0.730112311281705 C20H26O6 CC1(C)CC[C@@H]2OC(=O)[C@@]34C[C@@H](C[C@H](O)[C@H]3[C@]25CO[C@@H](O)[C@H]15)C(=C)C4=O WZYJEEIAFBHYJS-YXZSDFPZSA-N Epinodosin EPINODOSIN 618716 N, Y 0.343333333333333 0.565555555555556 0.787777777777778 9 5.40013839285714 9 5.40013839285714 5.20300763084753 5.20300763084753 Yes 5.25375 1.0378878479518 0.197130762009613 C20H24O6 C[C@]12CC[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@H]4[C@]36CO[C@H](OC1)[C@H]26)C(=C)C5=O VITOUEAQSWAQLD-ZIFJAMSESA-N Sculponeatin A SCULPONEATIN A 618717 Y 0.163846153846154 1.01 0.933076923076923 13 7.04939217032967 13 7.04939217032967 4.67323255260509 4.67323255260509 Yes 4.74914167028002 1.50846166780209 2.37615961772458 C20H26O6 C[C@]12CC[C@@H]3OC(=O)[C@@]45C[C@@H](C[C@@H](O)[C@H]4[C@]36CO[C@H](OC1)[C@H]26)C(=C)[C@H]5O PADYQJTWJTWLFC-XORDJPJWSA-N Sculponeatin B, sculponeatin B SCULPONEATIN B 618855 N, Y 0.41 0.61 0.21 5 7.70414928825622 5 7.03888678825622 7.38197442924561 7.38197442924561 Yes 0.953523593954734 -0.34308764098939 C63H95N3O17S COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@H](CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC(=O)CCCCCCCNC(=O)CCCC[C@@H]8SC[C@@H]9NC(=O)N[C@H]89)[C@@H]3O XTEGUZJRJFVTQA-RNENUIQVSA-N (2S,3R,4S,5R)-2-((2S,3R,4S,5S)-3,5-dihydroxy-2-((3S,8R,9S,10R,13S,14S,16S,17S)-17-hydroxy-10,13-dimethyl-17-((S)-6-methyl-3-oxoheptan-2-yl)-3-(8-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)octanoyloxy)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yloxy)tetrahydro-2H-pyran-4-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate 619837 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 4.7098125 3 5.48615625 5.7607809221008 5.81646239522427 Yes 0.943211848924619 -0.33030614522427 C33H33N7O5 Cn1cc(\C=C\2/Oc3ccc(NC(=O)Nc4ccc(nc4)N5CCOCC5)cc3C2=O)c6c(ccnc16)N7CC8CCC(C7)O8 USHQLFYWHWDLTR-MUXKCCDJSA-N (Z)-1-(2-((4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-3-oxo-2,3-dihydrobenzofuran-5-yl)-3-(6-morpholinopyridin-3-yl)urea 619916 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 6.76185863095238 3 6.010734375 5.87524653703846 5.99180476979955 Yes 1.00315924932933 0.0189296052004506 C31H31N7O4 CN(C)C(=O)C1CCN(CC1)c2ccnc3c2c(\C=C\4/Oc5ccc(NC(=O)Nc6cccnc6)cc5C4=O)cn3C YJGFZFHIDUDCNH-YSMPRRRNSA-N (Z)-N,N-dimethyl-1-(1-methyl-3-((3-oxo-5-(3-pyridin-3-ylureido)benzofuran-2(3H)-ylidene)methyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidine-4-carboxamide 619919 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.42287946428572 3 5.26408928571429 6.3754048801482 5.93694703163875 Yes 0.88666603519642 -0.672857745924465 C35H35N7O5 Cn1cc(\C=C\2/Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c5c(ccnc15)N6CCC(CC6)C(=O)N7CC8CCC(C7)O8 RAIUVLIYFAHFOT-MNDYBZJGSA-N (Z)-1-(2-((4-(4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)piperidin-1-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-3-oxo-2,3-dihydrobenzofuran-5-yl)-3-(pyridin-3-yl)urea 619920 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 4.7988125 3 5.234203125 6.3754048801482 5.93694703163875 Yes 0.88163210773252 -0.70274390663875 C35H35N7O5 Cn1cc(\C=C\2/Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c5c(ccnc15)N6CCC(CC6)C(=O)N7C8CCC7COC8 BXXXTYRVJWRSTE-MNDYBZJGSA-N (Z)-1-(2-((4-(4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)piperidin-1-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-3-oxo-2,3-dihydrobenzofuran-5-yl)-3-(pyridin-3-yl)urea 619921 Y 0.343333333333333 1.01 0.343333333333333 3 5.78594196428572 3 6.19413616071428 5.82787637443348 5.78306736850523 Yes 1.07108144623176 0.411068792209055 C34H36N8O4 CN1CCN(CC1)C(=O)C2CCN(CC2)c3ccnc4c3c(\C=C\5/Oc6ccc(NC(=O)Nc7cccnc7)cc6C5=O)cn4C RCAXJYSRJFGCEJ-MIXAMLLLSA-N (Z)-1-(2-((1-methyl-4-(4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-3-oxo-2,3-dihydrobenzofuran-5-yl)-3-(pyridin-3-yl)urea 619922 Y 0.343333333333333 1.01 0.343333333333333 3 6.57423363095238 3 5.870015625 6.29977797926776 6.04505476979955 Yes 0.97104424170414 -0.175039144799549 C33H33N7O4 Cn1cc(\C=C\2/Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c5c(ccnc15)N6CCC(CC6)C(=O)N7CCCC7 XQQTVKVOXZGWRV-QRQIAZFYSA-N (Z)-1-(2-((1-methyl-4-(4-(pyrrolidine-1-carbonyl)piperidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-3-oxo-2,3-dihydrobenzofuran-5-yl)-3-(pyridin-3-yl)urea 619923 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.73885416666667 3 5.243171875 6.30850204382731 6.27350070979891 Yes 0.835764928951138 -1.03032883479891 C34H35N7O4 Cn1cc(\C=C\2/Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c5c(ccnc15)N6CCC(CC6)C(=O)N7CCCCC7 ZEAJNMSPEUCLGQ-MIXAMLLLSA-N (Z)-1-(2-((1-methyl-4-(4-(piperidine-1-carbonyl)piperidin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-3-oxo-2,3-dihydrobenzofuran-5-yl)-3-(pyridin-3-yl)urea 619924 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 7.13919851190476 3 7.46606785714286 6.86145849221194 6.77913750782923 Yes 1.10133005098662 0.686930349313631 C35H38N8O4 CN(C)C1CCN(C1)C(=O)C2CCN(CC2)c3ccnc4c3c(\C=C\5/Oc6ccc(NC(=O)Nc7cccnc7)cc6C5=O)cn4C IFLLAMPXDVHCSI-LQNQUEJISA-N (Z)-1-(2-((4-(4-(3-(dimethylamino)pyrrolidine-1-carbonyl)piperidin-1-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-3-oxo-2,3-dihydrobenzofuran-5-yl)-3-(pyridin-3-yl)urea 619925 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.80032738095238 3 6.25516294642857 5.97374885781174 5.63461990930741 Yes 1.11013041644497 0.62054303712116 C34H35N7O5 COC1CCN(C1)C(=O)C2CCN(CC2)c3ccnc4c3c(\C=C\5/Oc6ccc(NC(=O)Nc7cccnc7)cc6C5=O)cn4C QEZWCJGAMDEIKI-MWLSYYOVSA-N (Z)-1-(2-((4-(4-(3-methoxypyrrolidine-1-carbonyl)piperidin-1-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-3-oxo-2,3-dihydrobenzofuran-5-yl)-3-(pyridin-3-yl)urea 619928 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.18052232142857 3 5.20938169642857 4.83773584622172 4.36875486850524 Yes 1.19241794360757 0.84062682792333 C36H34N8O4 CN(Cc1ccncc1)C(=O)C2CCN(CC2)c3ccnc4c3c(\C=C\5/Oc6ccc(NC(=O)Nc7cccnc7)cc6C5=O)cn4C ZOQVYJSVLWGTGV-MNBJERMJSA-N (Z)-N-methyl-1-(1-methyl-3-((3-oxo-5-(3-pyridin-3-ylureido)benzofuran-2(3H)-ylidene)methyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide 619929 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.72690386904762 3 5.40272857142857 4.83773584622172 4.36875486850524 Yes 1.23667468971018 1.03397370292333 C36H34N8O4 CN(Cc1ccccn1)C(=O)C2CCN(CC2)c3ccnc4c3c(\C=C\5/Oc6ccc(NC(=O)Nc7cccnc7)cc6C5=O)cn4C NCHGUPBSKWZNEA-MNBJERMJSA-N (Z)-N-methyl-1-(1-methyl-3-((3-oxo-5-(3-pyridin-3-ylureido)benzofuran-2(3H)-ylidene)methyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide 619931 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 6.97163601190476 3 7.21472410714286 6.15244149456737 5.71561201136238 Yes 1.26228374018396 1.49911209578048 C35H32N8O4 CN(C(=O)C1CCN(CC1)c2ccnc3c2c(\C=C\4/Oc5ccc(NC(=O)Nc6cccnc6)cc5C4=O)cn3C)c7cccnc7 OGXPPOYMNJGVMW-LQNQUEJISA-N (Z)-N-methyl-1-(1-methyl-3-((3-oxo-5-(3-pyridin-3-ylureido)benzofuran-2(3H)-ylidene)methyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(pyridin-3-yl)piperidine-4-carboxamide 620031 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 5.42589119762387 6 5.10043907975328 5.14452501640493 5.14452501640493 Yes 0.991430513699308 -0.0440859366516495 C19H16BF2I3N2 CC1=C(I)C(=[N+]2C1=C(c3ccc(I)cc3)c4c(C)c(I)c(C)n4[B-]2(F)F)C KMSLZMUGKMEHHI-UHFFFAOYSA-N 2,2-difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-1,3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide 620067 N, Y 0.06 0.31 0.06 20 5.70841267857143 20 5.69077351190477 4.53814275848589 4.49906532567961 No 1.2648790581953 1.19170818622516 C19H18F2N2O5S Fc1cccc(F)c1S(=O)(=O)N2CCN(CC2)C(=O)c3ccc4OCCOc4c3 QWRVEZAHDKBBPK-UHFFFAOYSA-N (4-(2,6-difluorophenylsulfonyl)piperazin-1-yl)(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)methanone, SID57646243, SID85146168 620101 N, Y 0.135 0.21 0.035 40 4.48094020219847 40 5.03023077785126 4.92142021762982 4.92142021762982 No 1.02210958532491 0.108810560221444 C16H17BF2I2N2O2 CC1=C(I)C(=[N+]2C1=C(CCC(=O)O)c3c(C)c(I)c(C)n3[B-]2(F)F)C AWGGDALUWLLIEE-UHFFFAOYSA-N 8-(2-carboxyethyl)-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-1,3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide 620102 N, Y 0.176666666666667 0.343333333333333 0.176666666666667 6 5.45013150629719 6 5.65906969246032 5.13880705549386 5.13880705549386 Yes 1.10124190913341 0.52026263696646 C13H13BF2I2N2 CC1=C(I)C(=[N+]2C1=Cc3c(C)c(I)c(C)n3[B-]2(F)F)C LNEZTGFMYBGCTD-UHFFFAOYSA-N 2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-1,3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide 620189 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 5.16459585208986 6 5.10043907975328 5.0712512256566 5.0712512256566 Yes 1.00575555278134 0.0291878540966799 C20H25BF2N2O2 CCCCOC(=O)\C=C\C1=C(C)C2=Cc3c(C)cc(C)n3[B-](F)(F)[N+]2=C1C SDGZTLUEPZWBPH-CMDGGOBGSA-N 11-[(1E)-3-butoxy-3-oxoprop-1-en-1-yl]-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide 620228 N, Y 0.0516666666666667 0.593333333333333 0.135 24 5.70451197916667 24 5.73055568181818 4.77418688305188 4.70553765222685 No 1.21783228726398 1.02501802959133 C18H18F2N2O6S2 Fc1cccc(F)c1S(=O)(=O)N2CCC(C2)NS(=O)(=O)c3ccc4OCCOc4c3 UUVMQFDPZIBODP-UHFFFAOYSA-N N-(1-(2,6-difluorophenylsulfonyl)pyrrolidin-3-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonamide, SID57646303, SID85146233 620782 Y 0.343333333333333 1.01 0.343333333333333 3 6.96721279761905 3 7.30827232142857 5.82835682793709 6.23869572913469 Yes 1.17144233967029 1.06957659229388 C29H33N7O4 OCc1ccc(NC(=O)Nc2ccc(cc2)c3nc(nc(n3)N4C5CCC4COC5)N6C7CCC6COC7)cc1 COKADSMBFNSRTG-UHFFFAOYSA-N 1-(4-(4,6-di(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(hydroxymethyl)phenyl)urea 620783 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.87647797619048 3 6.02923258928572 6.03420285942986 5.84609137601326 Yes 1.03132712123247 0.18314121327246 C33H43N9O4 CN1CCN(CC1)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5C6CCC5COC6)N7[C@H](CO)CC[C@@H]7CO)cc2 POFONHKXJBWUGT-IQSWHWFKSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-((2S,5R)-2,5-bis(hydroxymethyl)pyrrolidin-1-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea 620788 Y 0.343333333333333 1.01 0.343333333333333 3 5.44646279761905 3 5.64630357142857 7.11857424960379 7.67420330537615 Yes 0.735751106238359 -2.02789973394758 C32H38N8O3 CN1CCN(CC1)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)C5=CCOCC5)N6C7CCC6COC7)cc2 NDLMLALBYLJOIH-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(3,6-dihydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea 620790 Y 0.343333333333333 1.01 0.343333333333333 3 5.15415029761905 3 5.09875669642857 6.84081879482703 6.63263888888889 Yes 0.768737267600999 -1.53388219246032 C31H38N8O3 O=C(Nc1ccc(cc1)N2CCNCC2)Nc3ccc(cc3)c4nc(nc(n4)N5C6CCC5COC6)C7CCOCC7 NHZTZOWHFHJNQD-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(piperazin-1-yl)phenyl)urea 620794 Y 0.343333333333333 1.01 0.343333333333333 3 7.20926488095238 3 7.21951190476191 6.53799454496308 6.21343930820682 Yes 1.16191879354583 1.00607259655509 C33H40N8O4 CN1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5C6CCC5COC6)C7CCOCC7)cc2 SDAKRJNIGMBAAY-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea 620798 Y 0.343333333333333 1.01 0.343333333333333 3 4.83327529761905 3 5.09875669642857 6.82030170502479 6.72727588832822 Yes 0.757922936574502 -1.62851919189965 C31H39N7O4 CN(C)CCOc1ccc(NC(=O)Nc2ccc(cc2)c3nc(nc(n3)N4C5CCC4COC5)C6CCOCC6)cc1 SZQLHKIRUFFCBS-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(tetrahydro-2H-pyran-4-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(2-(dimethylamino)ethoxy)phenyl)urea 620799 Y 1.01 1.01 0.343333333333333 3 6.39246279761905 3 6.33706919642857 6.56034083918586 6.21823736734761 Yes 1.01911021115163 0.11883182908096 C31H39N9O3 C[C@@H]1COCCN1c2nc(nc(n2)c3ccc(NC(=O)Nc4ccc(cc4)N5CCNCC5)cc3)N6C7CCC6COC7 FFOSMKDQFMVOLX-QJYLRPAKSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(4-(piperazin-1-yl)phenyl)urea 620802 Y 1.01 1.01 0.343333333333333 3 4.69370486111111 3 5.0455625 5.57821274871571 5.61843926311435 Yes 0.898036316441944 -0.57287676311435 C34H45N9O3 C[C@@H]1COCCN1c2nc(nc(n2)c3ccc(NC(=O)Nc4ccc(cc4)N5CCC(CC5)N(C)C)cc3)N6C7CCC6COC7 YKVNJQGTRMCVSV-YJIDBOMVSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-(dimethylamino)piperidin-1-yl)phenyl)urea 620805 N, Y 1.01 0.343333333333333 0.343333333333333 3 5.33477083333334 3 5.22477455357143 6.36493298899237 6.07818114761293 Yes 0.859595070743054 -0.853406594041499 C31H40N8O4 C[C@@H]1COCCN1c2nc(nc(n2)c3ccc(NC(=O)Nc4ccc(OCCN(C)C)cc4)cc3)N5C6CCC5COC6 NUUSKGDTQXETAP-ZUOMXFFYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(4-(2-(dimethylamino)ethoxy)phenyl)urea 621422 Y 0.792608695652174 1.01 0.0534782608695652 23 5.15314538043478 23 6.38075 4.07476903877232 4.07476903877232 No 1.56591697327769 2.30598096122768 C28H30N5O9P C[C@H](NP(=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc(n2)C(=O)N)Oc3cccc4ccccc34)C(=O)OCc5ccccc5 CLXATJFURVLWML-ANDYAZEXSA-N ribavirin-5'-[1-naphthyl(benzoxy-Lalaninyl)]phosphate 621424 Y 0.792608695652174 1.01 0.0534782608695652 23 4.93303532608696 23 6.170875 3.96844644669548 3.96844644669548 No 1.55498507612179 2.20242855330452 C27H28N5O9P NC(=O)c1ncn(n1)[C@@H]2O[C@H](COP(=O)(NCC(=O)OCc3ccccc3)Oc4cccc5ccccc45)[C@@H](O)[C@H]2O DGMXHRKSWSILML-DMYWDDJISA-N ribavirin-5'-[1-naphthyl(benzoxy-glycinyl)]phosphate 621944 Y 1.01 1.01 0.343333333333333 3 6.9447693452381 3 6.36399107142857 7.14143773452001 6.88398280472575 Yes 0.924463533967544 -0.51999173329718 C33H41N9O4 C[C@@H]1COCCN1c2nc(nc(n2)c3ccc(NC(=O)Nc4ccc(cc4)C(=O)N5CCN(C)CC5)cc3)N6C7CCC6COC7 DOIHBCAHVZCZBV-BQEUZBSESA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazine-1-carbonyl)phenyl)urea 621945 N, Y 1.01 0.343333333333333 0.343333333333333 3 6.20483779761905 3 6.19635044642857 6.39331115812362 5.96769284575424 Yes 1.03831591313166 0.228657600674329 C32H39N9O3 O=C(Nc1ccc(cc1)N2CCNCC2)Nc3ccc(cc3)c4nc(nc(n4)N5C6CCC5COC6)N7C8CCC7COC8 OLSXUWDWUPKCRO-UHFFFAOYSA-N 1-(4-(4,6-di(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(piperazin-1-yl)phenyl)urea 621946 N, Y 1.01 0.343333333333333 0.343333333333333 3 5.03492113095238 3 4.98967857142857 7.04242934320626 6.90273351580024 Yes 0.722855454293184 -1.91305494437167 C34H43N9O3 CN1CCN(Cc2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5C6CCC5COC6)N7C8CCC7COC8)cc2)CC1 YVBGWYMZUVOVAI-UHFFFAOYSA-N 1-(4-(4,6-di(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)phenyl)urea 621949 N, Y 1.01 0.343333333333333 0.343333333333333 3 4.64565029761905 3 4.95803794642857 6.06603024668009 5.69576356476952 Yes 0.870478187875623 -0.73772561834095 C32H40N8O4 CN(C)CCOc1ccc(NC(=O)Nc2ccc(cc2)c3nc(nc(n3)N4C5CCC4COC5)N6C7CCC6COC7)cc1 FZPTZJXAPPIMHT-UHFFFAOYSA-N 1-(4-(4,6-di(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(2-(dimethylamino)ethoxy)phenyl)urea 621950 Y 1.01 1.01 0.343333333333333 3 7.61692485119048 3 7.59034486607144 5.00233796713319 5.20282649891629 Yes 1.45888871513445 2.38751836715515 C35H45N9O4 CN1CCN(CCOc2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5C6CCC5COC6)N7C8CCC7COC8)cc2)CC1 NCMPMDQMBRJTPI-UHFFFAOYSA-N 1-(4-(4,6-di(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)urea 621952 Y 1.01 1.01 0.343333333333333 3 5.40398511904762 3 5.47952455357143 6.44651133405628 6.26243858708787 Yes 0.8749825610856 -0.78291403351644 C30H35N7O5 OCCOc1ccc(NC(=O)Nc2ccc(cc2)c3nc(nc(n3)N4C5CCC4COC5)N6C7CCC6COC7)cc1 JIYAJGRQHOMQIB-UHFFFAOYSA-N 1-(4-(4,6-di(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl)phenyl)-3-(4-(2-hydroxyethoxy)phenyl)urea 622766 Y 0.76 1.01 0.26 4 6.92039732142857 4 6.92039732142857 3.49113380926956 3.49113380926956 Yes 1.98227787862319 3.42926351215901 C21H18F3N5O2 FC(F)(F)c1ccc(Cn2cc(CNC(=O)C3COC(=N3)c4ccccc4)nn2)cc1 RWGWFVGUGLMQMY-UHFFFAOYSA-N 2-Phenyl-N-((1-(4-(trifluoromethyl)benzyl)-1H-1,2,3-triazol-4-yl)methyl)oxazole-4-carboxamide 622767 N, Y 0.76 0.76 0.26 4 5.79238683035714 4 5.79238683035714 6.45918194483536 6.45918194483536 Yes 0.896767869341198 -0.666795114478218 C21H21N5O3 COc1cccc(Cn2cc(CNC(=O)C3COC(=N3)c4ccccc4)nn2)c1 YFDGDKYEJUDURT-UHFFFAOYSA-N N-((1-(3-Methoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-phenyloxazole-4-carboxamide 623186 N, Y 1.01 0.51 1.01 2 5.21254464285714 2 5.00607589285714 4.83833616728355 4.83833616728355 Yes 1.03466888611582 0.167739725573591 C22H24N2O8 COC(=O)N1NC(=O)C(=C1c2cc(OC)c(OC)cc2OC)c3ccc(OC)c(OC)c3 COCDDZYQNWYSEY-UHFFFAOYSA-N Methyl 2,3-dihydro-5-(2,4,5-trimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-3-oxopyrazole-1-carboxylate 624035 Y 1.01 1.01 1.01 2 6.13015446428572 2 5.64830357142857 6.33199474871991 6.33199474871991 Yes 0.892025940572747 -0.68369117729134 C24H22N2O6 COC(=O)N1NC(=O)C(=C1c2cccc3ccccc23)c4cc(OC)c(OC)c(OC)c4 TZVAPYKHZJILNV-UHFFFAOYSA-N Methyl 2,3-dihydro-4-(3,4,5-trimethoxyphenyl)-5-(naphthalen-1-yl)-3-oxopyrazole-1-carboxylate 624036 Y 1.01 1.01 1.01 2 5.19944866071429 2 5.11530357142857 4.9775560319882 4.9775560319882 Yes 1.02767372954822 0.13774753944037 C24H22N2O6 COC(=O)N1NC(=O)C(=C1c2ccc3ccccc3c2)c4cc(OC)c(OC)c(OC)c4 WGPYTFDGSOTFSS-UHFFFAOYSA-N Methyl 2,3-dihydro-4-(3,4,5-trimethoxyphenyl)-5-(naphthalen-2-yl)-3-oxopyrazole-1-carboxylate 624155 Y 1.01 1.01 0.21 5 6.05816964285714 5 6.05816964285714 5.9681655777569 5.9681655777569 Yes 7.18333333333333 1.01508069170126 0.0900040651002429 C40H45N2O11 COc1cc(cc(OC)c1OC(=O)[C@H](Cc2ccccc2)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]4[C@@H]5[C@H](COC5=O)Cc6cc7OCOc7cc46 GXIZHMNMLJTCPG-AJQKGYGOSA-N N-(1-Oxyl-2,2,6,6-tetramethyl-4-piperidinyloxycarbonyl)-L-phenylalanine4'-demethyl-4-deoxypodophyllic ester 624156 N, Y 1.01 0.61 0.21 5 6.20623214285715 5 6.20623214285715 5.31366028022218 5.31366028022218 Yes 7.14333333333333 1.16797683998678 0.89257186263497 C40H45N2O12 COc1cc(cc(OC)c1OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)[C@H]4[C@@H]5[C@H](COC5=O)Cc6cc7OCOc7cc46 CISKOQJBEJSQEU-SZPLEQTMSA-N N-(1-Oxyl-2,2,6,6-tetramethyl-4-piperidinyloxycarbonyl)-L-tyrosine4'-demethyl-4-deoxypodophyllic ester 624466 N, Y 0.121111111111111 0.954444444444444 0.0933333333333333 36 6.2051375 36 6.19726532258065 5.25450940694119 5.21439441431492 Yes 1.18849186121546 0.982870908265726 C25H33N7O3 CC(C)(C)OC(=O)N1CCC(CC1)n2ncc3c(nc(nc23)c4ccc(N)cc4)N5CCOCC5 OHKRUKRKVNWNNT-UHFFFAOYSA-N tert-Butyl 4-(6-(4-aminophenyl)-4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate 624521 N, Y 0.724285714285714 0.581428571428571 0.867142857142857 7 5.14964285714286 7 5.3165625 4.72721953130115 4.72721953130115 Yes 1.12467010782904 0.58934296869885 C43H49BrN4O4 Br.O=C1N(CCCNC2CCCC(CC3CCCC(C3)NCCCN4C(=O)c5cccc6cccc(C4=O)c56)C2)C(=O)c7cccc8cccc1c78 AIYFNANTVLRJTA-UHFFFAOYSA-N 2,2'-(3,3'-(3,3'-methylenebis(cyclohexane-3,1-diyl)bis(azanediyl))bis(propane-3,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)dihyrobromide 624592 Y 1.01 1.01 1.01 2 6.151199130708 2 6.151199130708 5.34150132480928 5.34150132480928 Yes 1.15158618460656 0.80969780589872 C48H68N12O14 CC(C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC1=O)[C@@H](C)O HWZJEQDZVPMMCZ-CRKMPNTNSA-N cyclo(L-Pro-L-Phe-L-Asp-L-Ser-L-Arg-L-Ala-L-Val-L-Thr-L-Tyr) PHAKELLISTATIN 16 624594 N, Y 1.01 0.51 1.01 2 5.92571875 2 5.92571875 2 2 Yes 2.962859375 3.92571875 C45H60N6O8 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)CC)C(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H]6CCCN6C1=O BURZSOVQJHLFRC-UZPVMMMDSA-N cyclo(L-Pro-L-Tyr-L-Pro-L-Ile-L-Phe-L-Pro-L-Ile) PHAKELLISTATIN 18 624640 N, Y 1.01 0.51 0.51 2 6.65974851190477 2 6.65974851190477 4.84521901847454 4.84521901847454 Yes 1.374498962072 1.81452949343023 C38H36O15 O[C@@H]1[C@@H](COC(=O)CC2(O)C=CC(=O)C=C2)O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc4ccc(O)cc4)[C@H]1OC(=O)Cc5ccccc5 GHEHDLIRXALOSL-SGJBUNNMSA-N 1,6-bis(1-hydroxy-4-oxo-2,5-cyclohexadiene-1-acetyl)-2-(para-hydroxybenzeneacetyl)-3-benzeneacetyl-beta-glucopyranoside JACAGLABROSIDE C 624641 Y 1.01 1.01 0.51 2 6.65974851190477 2 6.65974851190477 4.84521901847454 4.84521901847454 Yes 1.374498962072 1.81452949343023 C38H36O15 O[C@@H]1[C@@H](COC(=O)CC2(O)C=CC(=O)C=C2)O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc4ccccc4)[C@H]1OC(=O)Cc5ccc(O)cc5 RRHDTHQZTKKZGZ-SGJBUNNMSA-N [1,6-bis(1-hydroxy-4-oxo-2,5-cyclohexadiene-1-acetyl)-2-benzeneacetyl-3-(para-hydroxybenzeneacetyl)-beta-glucopyranoside JACAGLABROSIDE D 624732 N, Y 1.01 0.343333333333333 0.51 6 5.74947083333333 6 6.544584375 4.80530627434298 4.80530627434298 Yes 1.36194947863023 1.73927810065702 C24H32O9S C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](CC[C@]34C=O)OS(=O)(=O)O)[C@@]1(O)CC[C@@H]2C5=COC(=O)C=C5 DYORMTARWWEOFF-XHCIOXAKSA-N hellebrigenin-3-O-sulfite 624736 Y N, Y 0.962941176470588 0.974705882352941 0.139411764705882 85 7.7473671875 85 ultrapotent 7.818125 7.7473671875 5.28511835494917 5.28511835494917 Yes 7.6775 1.46588338560954 2.46224883255083 C36H52O15 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O DCSLTSSPIJWEJN-YRFFWODSSA-N Hellebrin, SID552853, hellebrin HELLEBRIN 624820 N, Y 1.01 0.176666666666667 0.51 6 5.587375 6 5.587375 3.90081917556942 3.90081917556942 Yes 4.04590958898681 1.43235939645533 1.68655582443058 C28H22O10 CC1Cc2cc3cc(O)c(c(O)c3c(O)c2C(=O)O1)c4c(O)cc5cc6CC(C)OC(=O)c6c(O)c5c4O VESRLVGXIQGBMP-UHFFFAOYSA-N aschernaphthopyrone B ASCHERNAPHTHOPYRONE B 624910 Y 1.01 1.01 1.01 1 7.212 1 7.212 7.39176463057868 7.39176463057868 Yes 0.975680417388424 -0.17976463057868 C47H50FNO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)CF)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C PMIBWWGSEVLPTK-NSAIAADSSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-(acetyloxy)-4-[(2-fluoroacetyl)oxy]-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 624945 Y 1.01 1.01 1.01 1 7.85331250000001 1 7.85331250000001 7.50428215518651 7.50428215518651 Yes 1.04651082376644 0.3490303448135 C45H59NO15 CC(C)C[C@H](NC(=O)C(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC7CC7)C(=C1C)C3(C)C)OC(=O)C SUXGIHXPVQIWJO-ALKWZGSASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-12-cyclopropoxy-15-{[(2R,3S)-3-(2,2-dimethylpropanamido)-2-hydroxy-5-methylhexanoyl]oxy}-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 625155 N, Y 0.51 0.51 0.51 2 5.5329375 2 5.5329375 4.18843308411766 4.18843308411766 Yes 1.32100415331467 1.34450441588234 C26H24O9 CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc2cc(C)cc3cc4C(=O)c5cccc(O)c5C(=O)c4c(O)c23 DDAFXQZMYKLUIV-XEOGOGAXSA-N tetracenoquinocin TETRACENOQUINOCIN 625172 N, Y 0.676666666666667 0.176666666666667 0.176666666666667 6 5.39334375 6 5.39334375 3.41662372800063 3.41662372800063 Yes 1.57855947255747 1.97672002199937 C27H36O12 COC(=O)C1=C[C@H](O)C[C@H]2[C@]3(C)C[C@H](OC(=O)[C@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]12C)c5cocc5 XUOAZZCHOKUHCF-GEKJPJKESA-N Borapetoside B, borapetoside B BORAPETOSIDE B 625173 N, Y 0.454444444444444 0.454444444444444 0.121111111111111 9 5.75005671296296 9 5.74771875 5.33297336399326 5.33297336399326 Yes 1.07777000890479 0.414745386006739 C27H36O11 COC(=O)C1=CCC[C@H]2[C@]3(C)C[C@H](OC(=O)[C@@H]3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@]12C)c5cocc5 RBPCODNTTHTSFN-ZDMQDBCMSA-N Borapetoside C, borapetoside C BORAPETOSIDE C 625234 N, Y 1.01 0.26 0.51 4 5.40317410714286 4 5.40317410714286 4.50174685551052 4.50174685551052 Yes 1.20023943606001 0.90142725163234 C41H70O14 COC[C@H](O)[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CC4=C5[C@@H](O)[C@@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H](C)CCCC(C)C)O[C@H]2[C@@H](O)COC)[C@H](O)[C@H]1O NPMVUFZESHCHRF-ZLHKTGAUSA-N (20R)-16-O-[6-O-methyl-beta-Dgalactofuranosyl-(1->3)-(6-O-methyl-beta-D-galactofuranosyl)]-5alphacholest-8(14)-en-3alpha,6beta,7beta,16alpha-tetrol ANTHENOSIDE E 625236 N, Y 1.01 0.51 0.51 4 5.76773660714286 4 5.76773660714285 4.12537473366592 4.12537473366592 Yes 1.3981121666534 1.64236187347693 C43H74O14 CCC(CC[C@@H](C)[C@H]1[C@@H](CC2=C3[C@@H](O)[C@@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)COC)[C@H](O[C@@H]6O[C@@H]([C@@H](O)COC)[C@H](O)[C@H]6O)[C@H]5O)C(C)C QQJQWKXILNHTPD-YHTDQUDTSA-N (20R)-16-O-[6-O-methyl-beta-D-galactofura-nosyl-(1->3)-(6-O-methyl-beta-D-galactofuranosyl)]-24-ethyl-5alpha-cholest-8(14)-en-3alpha,6beta,7beta,16R-tetrol 625237 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.43732142857143 3 5.43732142857143 4.80579040357812 4.80579040357812 Yes 1.13141043864982 0.631531024993309 C43H74O14 CCC(CC[C@@H](C)[C@H]1[C@@H](CC2=C3[C@@H](O[C@@H]4O[C@@H]([C@@H](O)COC)[C@H](O)[C@H]4O)[C@@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)O[C@@H]6O[C@@H]([C@@H](O)COC)[C@H](O)[C@H]6O)C(C)C MXFMHAVXAGVCGZ-QLDMGMRTSA-N (20R)-7-O-(6-O-methyl-beta-D-galactofuranosyl)-16-O-(6-O-methyl-beta-D-galactofuranosyl)-24-ethyl-5alpha-cholest-8(14)-en-3alpha,6beta,7beta,16R-tetrol 625495 N, Y 0.867142857142857 0.724285714285714 0.295714285714286 7 5.33873341836735 7 5.2214375 4.73101008118438 4.73101008118438 Yes 1.10366230686468 0.490427418815621 C28H32O8 C\C=C\C=C\C(=C\1/C2[C@@H]([C@@H](C(=O)\C=C\C=C\C)[C@](C)(C1=O)C(=O)[C@@]2(C)O)[C@]3(C)OC(=O)C(=C3O)C)\O POOKHYNGUAZJAE-RSCPWIFLSA-N Bislongiquinolide BISLONGIQUINOLIDE 625851 Y 1.01 1.01 0.676666666666667 3 5.85073303571429 3 5.85073303571429 4.62973375368289 4.62973375368289 Yes 4.50632333477867 1.26372991342323 1.2209992820314 C51H82NaO12P [Na+].CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCOC(=O)c1ccc(cc1)c2ccc(CCCCCCCC)cc2 ZCALMVFKVUSKPA-OEVYEPBSSA-M sodium 1-Octadecanoyl-2-(6-(4'-octyl-4-phenylbenzoyloxy)-hexanoyl)-sn-glycero-3-phospho-(S)-glycerol 625853 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.55737053571429 3 5.55737053571429 5.05847015673011 5.05847015673011 Yes 4.61299000144534 1.09862673170473 0.498900378984181 C50H84NaO12P [Na+].CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](O)CO)OC(=O)CCCCCOC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C MBXGQRCVUBWWAU-XRYDJZIUSA-M sodium 1-Octadecanoyl-2-(6-(all-trans-retinoyloxy)-hexanoyl)-sn-glycero-3-phospho-(S)-glycerol 626271 N, Y 1.01 0.41 0.61 5 5.20975892857143 5 5.20975892857143 4.39593696132437 4.39593696132437 Yes 5 1.1851304908162 0.81382196724706 C30H34O10 CC1=C2C3=C4[C@](O)(C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@](O)(CO)[C@@H]6CC8=C(CO)C(=O)O[C@]358)[C@H]9C[C@H]9[C@]4(C)[C@@H](O)[C@@]2(O)OC1=O XWYMYIIZOMUYJL-AIDRDAEZSA-N Chloramultiol B CHLORAMULTIOL B 626274 Y 1.01 1.01 0.61 5 5.86974375 5 5.86974375 5.78466509326369 5.78466509326369 Yes 5 1.014707620124 0.08507865673631 C32H36O10 CC(=O)OC[C@@H]1[C@H]2C[C@H]2[C@@]3(C)[C@H]1CC4=C(CO)C(=O)O[C@]45[C@H]3C[C@]6(O)[C@H]7C[C@H]7[C@]8(C)[C@@H](O)[C@@]9(O)OC(=O)C(=C9C5=C68)C YVBZZMQKQQLIAH-ZQYAKUSDSA-N Chloramultiol E CHLORAMULTIOL E 626275 Y 1.01 1.01 0.61 5 6.83065625 5 6.83065625 4.64856599782819 4.64856599782819 Yes 5 1.4694114815604 2.18209025217181 C40H42O13 CO[C@]12OC(=O)C(=C1C3=C4C(=C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]8(O)COC(=O)\C(=C\COC(=O)CCC(=O)OCC9=C(C[C@H]68)[C@@]35OC9=O)\C)[C@H]%10C[C@H]%10[C@]4(C)[C@H]2O)C ALTFXWRVZKSLAE-VYYXUNDMSA-N Chloramultiol F CHLORAMULTIOL F 626279 Y 0.51 1.01 0.51 6 8.5045875 6 8.5045875 6.35248775542851 6.35248775542851 Yes 5 1.33878062066824 2.15209974457149 C32H36O9 COC(=O)\C(=C\1/C(=O)[C@H](O)[C@@]2(C)[C@@H]3C[C@@H]3[C@@]4(O)C[C@H]5[C@]6(C)[C@H](C[C@H]7C[C@@H]67)CC8=C(COC(=O)C)C(=O)O[C@]58C1=C24)\C NMLQVJMPHSWWLM-HQIBSXLTSA-N Shizukaol D, shizukaol D SHIZUKAOL D 626280 Y 1.01 1.01 0.61 5 6.6839375 5 6.6839375 2.712371250542 2.712371250542 Yes 5 2.46424138976712 3.971566249458 C39H40O14 C\C\1=C/COC(=O)CCC(=O)OCC2=C3C[C@H]4[C@](O)(COC1=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]6C[C@]7(O)[C@H]8C[C@H]8[C@]9(C)C(=O)[C@@]%10(O)OC(=O)C(=C%10C(=C79)[C@]36OC2=O)C WGMJPLYZIFZGET-RWJAQFDTSA-N Spicachlorantin B SPICACHLORANTIN B 1543198 Y 0.61 1.01 0.61 5 9.045625 5 9.045625 6.44923764193211 6.44923764193211 Yes 5 1.40258825960863 2.59638735806789 C32H36O8 COC(=O)[C@]1(C)CC2=C3C=C(C(=O)[C@H](O)[C@@]3(C)[C@@H]4C[C@H]24)[C@@](C)(CC5=C6C=C1C(=O)[C@H](O)[C@@]6(C)[C@@H]7C[C@H]57)C(=O)OC YSPXFYFVBVEVBW-WCQVQBNASA-N Cycloshizukaol A Cycloshizukaol A 626391 N, Y 1.01 0.51 0.26 4 5.06030803571429 4 5.06030803571429 5.50261846035215 5.50261846035215 Yes 0.919618191262064 -0.44231042463786 C34H35N9O10 CC(C)[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 FPEDWBJLKWQNMY-XDHUDOTRSA-N tert-butyl N-{4-[(12S,27S)-10,25-dioxo-27-(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]butyl}carbamate 626458 N, Y 0.26 0.26 0.26 4 5.515625 4 5.515625 4.66614060529807 4.66614060529807 Yes 1.1820528926491 0.849484394701927 C29H25N9O9 CC(C)[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCNC(=O)C)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 BRICNTZWFSYTKZ-QKKBWIMNSA-N N-{2-[(12S,27S)-10,25-dioxo-27-(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl}acetamide 626459 N, Y 0.26 0.26 0.26 4 5.114875 4 5.114875 5.28042948148338 5.28042948148338 Yes 0.96864753481437 -0.16555448148338 C30H27N9O9 CC(C)[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCCNC(=O)C)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 MFZUBZNMJGUVKV-NYHFZMIOSA-N N-{3-[(12S,27S)-10,25-dioxo-27-(propan-2-yl)-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl}acetamide 626463 Y 1.01 1.01 0.26 4 5.63484375 4 5.63484375 3.78710039070735 3.78710039070735 Yes 1.48790450969469 1.84774335929265 C36H38N10O12 CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCNC(=O)OC(C)(C)C)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 VZRYHKZXGDIAOZ-ROUUACIJSA-N tert-butyl N-{2-[(12S,27S)-27-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-10,25-dioxo-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]ethyl}carbamate 626464 Y 1.01 1.01 0.26 4 6.32059375 4 6.32059375 4.38183521483848 4.38183521483848 Yes 1.4424535474534 1.93875853516152 C38H42N10O12 CC(C)(C)OC(=O)NCCC[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 MKFAWCAUPGKNII-PMACEKPBSA-N tert-butyl N-{3-[(12S,27S)-27-(3-{[(tert-butoxy)carbonyl]amino}propyl)-10,25-dioxo-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl}carbamate 626465 Y 1.01 1.01 0.26 4 5.85632589285714 4 5.85632589285714 4.38183521483848 4.38183521483848 Yes 1.33650071390761 1.47449067801866 C40H46N10O12 CC(C)(C)OC(=O)NCCCC[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 JMHADYHDPSEFPC-VXKWHMMOSA-N tert-butyl N-{4-[(12S,27S)-27-(4-{[(tert-butoxy)carbonyl]amino}butyl)-10,25-dioxo-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]butyl}carbamate 626469 N, Y 1.01 0.26 0.26 4 5.028125 4 5.028125 4.97428257141435 4.97428257141435 Yes 1.01082415962757 0.05384242858565 C32H30N10O10 CC(=O)NCCC[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCCNC(=O)C)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 MFZRWQBIWFUNPR-ROUUACIJSA-N N-{3-[(12S,27S)-27-(3-acetamidopropyl)-10,25-dioxo-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]propyl}acetamide 626470 Y 1.01 1.01 0.26 4 5.63484375 4 5.63484375 5.30856005902344 5.30856005902344 Yes 1.06146369021896 0.32628369097656 C34H34N10O10 CC(=O)NCCCC[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCCCNC(=O)C)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 IIBOCGFUHDNVOS-PMACEKPBSA-N N-{4-[(12S,27S)-27-(4-acetamidobutyl)-10,25-dioxo-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaen-12-yl]butyl}acetamide 626472 Y 1.01 1.01 0.26 4 5.028125 4 5.028125 5.12837740544811 5.12837740544811 Yes 0.980451437653242 -0.10025240544811 C30H30N10O8 CNCCC[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCCNC)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 AUNUCQMQEYYJPB-HOTGVXAUSA-N (12S,27S)-12,27-bis[3-(methylamino)propyl]-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione 626473 Y 1.01 1.01 0.26 4 5.4807 4 5.4807 5.12837740544811 5.12837740544811 Yes 1.06870059800544 0.35232259455189 C32H34N10O8 CNCCCC[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4coc(n4)[C@H](CCCCNC)NC(=O)c5coc(n5)c6coc(n6)c7coc1n7 SCAGQPNFECNJTC-ROUUACIJSA-N (12S,27S)-12,27-bis[4-(methylamino)butyl]-3,7,14,18,22,29-hexaoxa-11,26,31,32,33,34,35,36-octaazaheptacyclo[26.2.1.1^{2,5}.1^{6,9}.1^{13,16}.1^{17,20}.1^{21,24}]hexatriaconta-1(30),2(36),4,6(35),8,13(34),15,17(33),19,21(32),23,28(31)-dodecaene-10,25-dione 626829 N, Y 0.81952380952381 0.867142857142857 0.914761904761905 21 6.10878565248786 21 6.55564306943906 5.58942796759079 6.53974624039631 Yes 1.00243080212265 0.0158968290427488 C18H21BO6 COc1cc(\C=C\c2ccc(OC)c(c2)B(O)O)cc(OC)c1OC QRZLVZGNSKRASS-AATRIKPKSA-N (E)-2-methoxy-5-(3,4,5-trimethoxystyryl)phenylboronic acid, 2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]phenylboronic acid, trans-2-methoxy-5-(3,4,5-trimethoxystyryl)phenylboronic acid 627212 Y 1.01 1.01 1.01 3 6.206425 3 6.206425 5.66448824286771 5.66448824286771 Yes 8.17333333333333 1.09567267754764 0.54193675713229 C22H20N2O5 CC[C@@]1(O)CC(=O)OCC2=C1C=C3N(Cc4c(C)c5cc(O)ccc5nc34)C2=O CQYIILFNLODHHN-JOCHJYFZSA-N 7-methy-10-hydroxyhomocamptothecin 627213 N, Y 1.01 0.676666666666667 1.01 3 6.2849375 3 6.2849375 3.95230225400925 3.95230225400925 Yes 5.12 1.59019657305423 2.33263524599075 C24H25N2O8P CCOP(=O)(O)Oc1ccc2nc3C4=CC5=C(COC(=O)C[C@]5(O)CC)C(=O)N4Cc3c(C)c2c1 NXZLKPFOLZAVSL-XMMPIXPASA-N Phosphoric acid ethyl ester 7-methylhomocamptothecin-10-yl ester 627950 N, Y 0.867142857142857 0.581428571428571 0.438571428571429 7 5.59374553571429 7 5.59374553571429 4.43373780232636 4.43373780232636 Yes 1.26163201007946 1.16000773338793 C28H34O8 C\C=C\CCC(=O)C1=C(O)[C@@]2(C)C3C(=C(O)[C@@]4(C)C1[C@]5(C)O[C@@]4(O)[C@@]3(C)O[C@]25O)C(=O)\C=C\C=C\C AWAWQVBWAWCQSJ-FOYXHYGCSA-N dihydrotrichodimerol DIHYDROTRICHODIMEROL 628198 N, Y 0.176666666666667 0.343333333333333 0.176666666666667 6 6.50317708333333 6 6.50317708333333 4.85162036154314 4.85162036154314 Yes 1.34041342865188 1.65155672179019 C40H66N6O7 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(=O)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N WPASHCDGVMUZKC-GRPUOVBYSA-N Almiramide A ALMIRAMIDE A 628199 N, Y 0.426666666666667 0.843333333333333 0.176666666666667 12 5.61207142857143 12 5.61207142857143 4.49926063532333 4.49926063532333 Yes 4.3225 1.24733192483038 1.1128107932481 C40H64N6O6 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 VQNWOYVWHDVFJY-CWXFOQKSSA-N Almiramide B ALMIRAMIDE B 628200 N, Y 0.152857142857143 0.581428571428571 0.152857142857143 7 5.66735267857143 7 5.66735267857143 4.65583158825889 4.65583158825889 Yes 1.21725895173344 1.01152109031254 C40H66N6O6 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 QYTBDYVUMOVEHG-CWXFOQKSSA-N Almiramide C ALMIRAMIDE C 628206 N, Y 0.21 0.61 0.21 5 4.92978125 5 4.92978125 4.84484825298172 4.84484825298172 Yes 1.01753057940793 0.0849329970182797 C41H66N6O6 CC(C)[C@H](N(C)C(=O)CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)C KFFCQFIKRKSHJT-ZQUIBHIASA-N N-((4S,7S,10S,13S,16S)-4-benzyl-10,13-diisopropyl-2,5,7,8,11,14,17-heptamethyl-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentaazaoctadecan-16-yl)-N-methylhept-6-ynamide 378179 Y 0.81 1.01 0.61 5 7.5855125 5 7.7086875 5.53371018204965 5.53371018204965 Yes 1.39304142183044 2.17497731795035 C28H37ClO7 C[C@@H]1[C@H](O[C@@]2(O)C[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]5CC[C@]1(O)[C@@]25C)[C@@H]6OC(=O)C(=C6C)C KVARFGUYTQKWNF-RZIGGZOPSA-N jaborosalactone 42 JABOROSALACTONE 42 628600 Y 0.81 1.01 0.61 5 5.160805 5 5.3288125 5.2837559077452 5.2837559077452 Yes 1.00852737958405 0.0450565922547996 C30H43ClO8 CCO[C@@]12C[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]5CC[C@@](O)([C@H](C)[C@H](O1)[C@@H]6O[C@H](O)[C@@]7(C)O[C@@]67C)[C@@]25C WVLOWHJZFWBAFF-RLDYDIAFSA-N 12-O-Ethyljaborosalactol 25 628773 N, Y 0.0814285714285714 0.0814285714285714 0.295714285714286 14 5.61664719387755 14 5.58676339285714 4.54827160851245 4.54968876839097 Yes 1.22794408085038 1.03707462446617 C25H23F3N4O7 COc1ccc(cc1)C(=O)NC2(C(=O)NC3=C2C(=O)NC(=O)N3CCc4ccc(OC)c(OC)c4)C(F)(F)F FMTBZLXEDWDMRL-UHFFFAOYSA-N N-(1-(3,4-dimethoxyphenethyl)-2,4,6-trioxo-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-methoxybenzamide, SID14743315, SID24275928 628818 N, Y 0.922280701754386 0.746842105263158 0.992456140350877 57 5.824445711773 57 6.2843857059882 5.78303411070358 6.78249695931049 Yes 0.926559310485422 -0.498111253322294 C18H21BO6 COc1cc(\C=C/c2ccc(OC)c(c2)B(O)O)cc(OC)c1OC QRZLVZGNSKRASS-WAYWQWQTSA-N 2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)vinyl]phenylboronic acid, cis-2-methoxy-5-(3,4,5-trimethoxystyryl)phenylboronic acid 629688 N, Y 0.232222222222222 0.232222222222222 0.121111111111111 9 6.1881875 9 6.27431640625 6.00236251884932 6.00236251884932 Yes 1.04530780780845 0.271953887400679 C31H26N8O6 CN(C)CCc1cc2CNC(=O)c3coc(n3)c4coc(n4)c5cccc(n5)c6occ(n6)c7occ(n7)C(=O)NCc(c1)c2 AVNAQDYSKWURGT-UHFFFAOYSA-N 15-[2-(dimethylamino)ethyl]-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptaazaheptacyclo[27.3.1.1^{2,5}.1^{6,9}.1^{13,17}.1^{21,24}.1^{25,28}]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione 630846 N, Y 0.09 0.13 0.05 25 5.62477075 25 5.61604375 3.71123317434532 3.30436989471736 No 1.69958083656986 2.31167385528264 C22H16F4N4O2S CNC(=O)c1ccc(cc1F)N2C(=S)N(C(=O)C23CCC3)c4ccc(C#N)c(c4)C(F)(F)F JPQFGMYHKSKKGW-UHFFFAOYSA-N 4-(7-(4-cyano-3-(trifluoromethyl)phenyl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]octan-5-yl)-2-fluoro-N-methylbenzamide, N-Methyl-4-[7-(4-cyano-3-trifluoromethylphenyl)-8-oxo-6-thioxo-5,7-diazaspiro[3.4]oct-5-yl]-2-fluorobenzamide, SID137275981 632024 N, Y 0.282727272727273 0.191818181818182 0.191818181818182 11 4.88472727272727 11 5.04721527777778 5.5984716498638 5.61431763177464 Yes 0.898989976842901 -0.567102353996863 C21H25N7OS CNc1nc(C)c(s1)c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)C)n2 QLNAEPZXTGNWCX-UHFFFAOYSA-N 1-(4-(4-(4-(4-Methyl-2-(methylamino)thiazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)ethanone, SID103904438 632026 N, Y 0.21 0.31 0.21 10 5.72524839285714 10 5.66121004464286 5.55611004763622 5.82643896699181 Yes 0.971641525246379 -0.165228922348951 C20H24N6O2S2 Cc1nc(C)c(s1)c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)C)n2 ZINARMLOUXQARO-UHFFFAOYSA-N 4-(2,4-Dimethylthiazol-5-yl)-N-(4-(4-(methylsulfonyl)piperazin-1-yl)phenyl)pyrimidin-2-amine 633944 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 5.27855208333333 3 6.21261458333333 5.49431739677177 5.49431739677177 Yes 1.13073456349347 0.718297186561561 C26H29N3O8 COC1=C[C@@H]2ON([C@@H](C1=O)C3=C2c4c(CC[C@@H]3NC(=O)C)cc(OC)c(OC)c4OC)c5cnoc5C LQSHRKHKUMXWMI-WSZRMNBISA-N N-[(1S,11S,13R)-4,5,6,15-tetramethoxy-18-(5-methyl-1,2-oxazol-4-yl)-14-oxo-17-oxa-18-azatetracyclo[11.3.2.0^{2,12}.0^{3,8}]octadeca-2(12),3(8),4,6,15-pentaen-11-yl]acetamide 646029 N, Y 0.317692307692308 0.0869230769230769 0.0869230769230769 13 6.05292994505494 13 6.20508928571429 5.74343030022647 5.74343030022647 Yes 8.31545454545454 1.08038035831472 0.461658985487819 C20H16ClN7S2 Cl.N=C1NC(=S)Nc2nc(SCc3nc4ccccc4[nH]3)nc(c5ccccc5)c12 KMYFZRIEQGTWDG-UHFFFAOYSA-N 7-((1H-Benzo[d]imidazol-2-yl)methylthio)-3,4-dihydro-4-imino-5-phenylpyrimido[4,5-d]pyrimidin-2(1H)-thione hydrochloride 646306 N, Y 1.01 0.76 1.01 4 5.05368973214286 4 5.15495535714286 5.11972394546213 5.11972394546213 Yes 1.00688150612338 0.0352314116807291 C23H23N3O5 COc1cc2N=C[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc(cc4)C(=O)NCCO YPEWWUFOHXQRJO-KRWDZBQOSA-N (S)-4-(7,8-dimethoxy-5-oxo-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-hydroxyethyl)benzamide 646494 N, Y 1.01 0.26 1.01 4 6.49346875 4 6.57542708333333 6.10902815718093 6.10902815718093 Yes 1.07634584653275 0.466398926152404 C22H20N2O5 COC(=O)c1cccc(c1)C2=CN3[C@@H](C2)C=Nc4cc(OC)c(OC)cc4C3=O AINPAHAZISDMPJ-INIZCTEOSA-N (S)-methyl 3-(7,8-dimethoxy-5-oxo-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-2-yl)benzoate 646496 Y 1.01 1.01 1.01 4 6.19551078869048 4 6.07200545634921 5.49558129101226 5.49558129101226 Yes 1.10488866141961 0.576424165336946 C25H28N4O4 COc1cc2N=C[C@@H]3CC(=CN3C(=O)c2cc1OC)c4cccc(c4)C(=O)NCCN(C)C ININELLNOHHOAP-IBGZPJMESA-N (S)-3-(7,8-dimethoxy-5-oxo-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-(dimethylamino)ethyl)benzamide 646741 N, Y 1.01 0.26 1.01 4 5.88904977678571 4 5.42777619047619 5.80418928941605 5.80418928941605 Yes 0.935148031848953 -0.376413098939857 C24H28N4O4 COc1cc2N=C[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc(OCCCN(C)C)cn4 YCGPZMGTDCPFMX-KRWDZBQOSA-N (S)-2-(5-(3-(dimethylamino)propoxy)pyridin-2-yl)-7,8-dimethoxy-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5(11aH)-one 646743 N, Y 1.01 0.26 1.01 4 5.50238364955357 4 6.01184672619048 5.21634210027832 5.21634210027832 Yes 1.15250238780729 0.795504625912157 C22H18N2O3S COc1cc2N=C[C@@H]3CC(=CN3C(=O)c2cc1OC)c4cc5ccccc5s4 BVKTUFZLHMUYQK-HNNXBMFYSA-N (S)-2-(benzo[b]thiophen-2-yl)-7,8-dimethoxy-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5(11aH)-one 646881 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.03481250000001 3 5.0348125 4.60117364833151 4.60117364833151 Yes 6.33333333333333 1.09424526975324 0.433638851668493 C31H30N4O4 CC[C@]1(O)CC(=O)OCC2=C1C=C3N(Cc4c(C)c5c(cccc5nc34)\N=C\c6ccc(cc6)N(C)C)C2=O IFTDYUMTMYKFTM-GYBVFSQESA-N 9-[4-(N,N-dimethylamino)benzylideneamino]-7-methylhomocamptothecin 646883 N, Y 0.76 0.51 0.51 4 6.464234375 4 5.53140625 5.80707421803337 6.53333333333333 Yes 6.67 0.846643813775511 -1.00192708333333 C30H27N3O5 CC[C@]1(O)CC(=O)OCC2=C1C=C3N(Cc4c(C)c5c(cccc5nc34)\N=C\c6ccccc6OC)C2=O MHODGWJZPWHOEQ-BEXYWKQTSA-N 9-(2-Methoxybenzylideneamino)-7-methylhomocamptothecin 18576 Y N, Y 0.316666666666667 0.996666666666667 0.0633333333333333 75 5.31230111904762 75 potent 7.571875 7.44363660714286 2.86534530893593 2.86534530893593 No 2.5978148546107 4.57829129820693 C17H19N3O4 CO[C@H]1Nc2c(O)c(C)ccc2C(=O)N3C=C(C[C@@H]13)\C=C\C(=O)N YRMCBQLZVBXOSJ-PCFSSPOYSA-N SID406648, anthramycin methyl ether ANTHRAMYCIN METHYL ETHER 647005 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.63328571428572 3 5.63328571428572 5.80759838851446 5.80759838851446 Yes 6.36 0.969985411771332 -0.17431267422874 C29H24N4O6 CC[C@]1(O)CC(=O)OCC2=C1C=C3N(Cc4c(C)c5c(cccc5nc34)\N=C\c6cccc(c6)[N+](=O)[O-])C2=O PZOPYQOSGHULKR-WYBYGJTBSA-N 9-(3-Nitrobenzylideneamino)-7-methylhomocamptothecin 647018 Y 1.01 1.01 1.01 4 6.48121279761905 4 6.45294146825397 5.51943897451473 5.51943897451473 Yes 1.16912996013717 0.93350249373924 C25H28N4O4 COc1cc2N=C[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc(cc4)C(=O)NCCN(C)C PKFMJCMBDRXOIC-IBGZPJMESA-N (S)-4-(7,8-dimethoxy-5-oxo-5,11a-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-2-yl)-N-(2-(dimethylamino)ethyl)benzamide 647080 N, Y 1.01 0.76 1.01 4 5.859578125 4 6.1561875 5.14352735632309 5.14352735632309 Yes 1.19688048172467 1.01266014367691 C20H18FN2NaO6S [Na+].COc1cc2N[C@H]([C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc(F)cc4)S(=O)(=O)[O-] FOXLCVZYOXHKOQ-QSVLQNJRSA-M sodium (11S,11aS)-2-(4-fluorophenyl)-7,8-dimethoxy-5-oxo-5,10,11,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-11-sulfonate 647082 Y 1.01 1.01 1.01 4 5.4646171875 4 5.53303125 6.80941812596086 6.80941812596086 Yes 0.812555661533745 -1.27638687596086 C24H21N2NaO6S [Na+].COc1cc2N[C@H]([C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4)S(=O)(=O)[O-] NBGIGGPQHWREHF-WCRWPNQISA-M sodium (11S,11aS)-7,8-dimethoxy-2-(naphthalen-2-yl)-5-oxo-5,10,11,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-11-sulfonate 647109 Y 0.737272727272727 1.01 0.646363636363636 11 4.98910714285714 11 4.98910714285714 2.11249295019599 2.11249295019599 Yes 2.36171540472799 2.87661419266115 C36H45BrN4O7 C[C@H]1C[C@@H](C)\C=C(/C)\C[C@H](C)C(=O)N[C@@H](CO)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 DHQOFPFBUAFCRJ-GFUVCHAISA-N Jasplakinolide E, jaspamide E JASPAMIDE E 647110 Y 0.676666666666667 1.01 0.676666666666667 9 6.38037847222222 9 6.38037847222222 4.13867080071395 4.13867080071395 Yes 1.54164918628502 2.24170767150827 C35H43BrN4O6 C[C@H]1C[C@@H](C)\C=C(/C)\CCC(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 JCKVLCSMPHMFGK-CBRUVUFKSA-N jasplakinolide F, jasplakinolide j JASPLAKINOLIDE F 647114 Y 0.676666666666667 1.01 0.343333333333333 6 7.12778571428572 6 7.12778571428572 3.73932252693879 3.73932252693879 Yes 1.90617034581419 3.38846318734693 C37H48N4O9 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 FOEVCQQBKHZRMA-JKOMONCISA-N 21-Epi-Jasplakinolide P, JasplakinolideP JASPLAKINOLIDEP 647117 Y 1.01 1.01 0.51 2 6.129625 2 6.129625 2.49735133761626 2.49735133761626 Yes 2.45445040418333 3.63227366238374 C36H45BrN4O7 C[C@H]1C[C@@H](C)[C@H](O)C(=C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 BJPMREHPIFRLGM-DQJWLYFOSA-N Jasplakinolide Cb, jasplakinolide Cb JASPLAKINOLIDE CB 647385 N, Y 0.41 0.41 0.21 5 6.11503259762309 5 5.79346875 5.19119284689796 4.95579222856402 Yes 5.89 1.16902979035477 0.83767652143598 C22H20N2O4 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c(C)c5ccccc5nc34)C2=O XNFJXAXHQOTCBS-UHFFFAOYSA-N 7-Methylhomocamptothecin 647387 Y 0.343333333333333 1.01 0.343333333333333 3 7.08041517857144 3 7.08041517857144 4.9435249690007 4.9435249690007 Yes 5.63666666666667 1.43226042610698 2.13689020957074 C23H22N2O5 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c(C)c5cc(OC)ccc5nc34)C2=O LBKSCCKSZTUSFX-UHFFFAOYSA-N 10-Methoxy-7-methylhomocamptothecin 647430 N, Y 0.438571428571429 0.295714285714286 0.581428571428571 7 4.99632633928571 7 6.66984375 4.90051773544944 4.90051773544944 Yes 5.88341074349325 1.36104879322272 1.76932601455056 C20H15NO3 COc1ccccc1NC2=CC(=O)Oc3c2ccc4ccccc34 YSLVQDDPTLTOKH-UHFFFAOYSA-N 4-(2'-Methoxyphenylamino)-2H-benzo[h]chromen-2-one 647445 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.50187053571429 3 5.50187053571429 4.32940784902579 4.32940784902579 Yes 4.86666666666667 1.27081363723964 1.1724626866885 C23H16F6N2O4 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(cc5c4C(F)(F)F)C(F)(F)F)C2=O BVJAQMUZKJKTQB-UHFFFAOYSA-N rac-10-Trifluoromethyl-7-trifluoromethylhomocamptothecin 647495 Y 0.343333333333333 1.01 0.343333333333333 3 4.93000595238095 3 4.93000595238095 5.49875999884718 5.49875999884718 Yes 5.04666666666667 0.896566853875152 -0.568754046466227 C22H17F3N2O5 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(O)cc5c4C(F)(F)F)C2=O GFJDQCXUYSZPNK-UHFFFAOYSA-N rac-10-Hydroxy-7-trifluoromethylhomocamptothecin 647574 N, Y 1.01 0.676666666666667 0.676666666666667 6 5.27848071676587 6 5.84196726190476 5.13045919791964 5.13045919791964 Yes 6.97653089275329 1.13868311520217 0.71150806398512 C23H29N3O4 C[C@@H]1CC[C@H]2[C@H](C)[C@H](O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4)n5cc(nn5)c6ccccc6 MRWSNVXGNLTHER-NBMACPKISA-N 4-phenyl-1-{1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl}-1H-1,2,3-triazole 647616 N, Y 1.01 0.51 0.676666666666667 6 5.27848071676587 6 5.84196726190476 5.15331515271927 5.15331515271927 Yes 6.82455357420339 1.13363283416154 0.688652109185489 C23H29N3O4 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4)n5nncc5c6ccccc6 ZEXDARZDSWLDEZ-LNLYYEQMSA-N 5-phenyl-1-{1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl}-1H-1,2,3-triazole 647617 N, Y 1.01 0.343333333333333 0.676666666666667 6 5.38120337301587 6 5.84196726190476 5.35877468333253 5.35877468333253 Yes 6.13492206592089 1.09016848199927 0.48319257857223 C23H29N3O4 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4)n5cc(nn5)c6ccccc6 MRWSNVXGNLTHER-LNLYYEQMSA-N 4-phenyl-1-{1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl}-1H-1,2,3-triazole 647834 N, Y 1.01 0.676666666666667 0.676666666666667 6 5.68674001736111 6 5.04793489583333 6.25907282630643 6.25907282630643 Yes 6.93749309305451 0.806498827528771 -1.2111379304731 C24H31N3O5 COc1ccc(cc1)c2cn(nn2)[C@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@@H]3C)[C@@]46OO5 IQFLGGBTHYBPQR-YAHUREORSA-N 4-(4-methoxyphenyl)-1-{1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl}-1H-1,2,3-triazole 647835 N, Y 1.01 0.843333333333333 0.676666666666667 6 6.11507986111111 6 5.90461458333333 6.03176408270884 6.03176408270884 Yes 6.57368785889963 0.978920014504545 -0.12714949937551 C24H31N3O5 COc1ccc(cc1)c2cnnn2[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5 RFXGBPFKWXSAMB-CENATWARSA-N 5-(4-methoxyphenyl)-1-{1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl}-1H-1,2,3-triazole 647891 N, Y 1.01 0.343333333333333 0.676666666666667 6 6.11507986111111 6 5.90461458333333 6.05993901632009 6.05993901632009 Yes 6.54651935563245 0.974368647511393 -0.15532443298676 C24H31N3O5 COc1ccc(cc1)c2cn(nn2)[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5 IQFLGGBTHYBPQR-CENATWARSA-N 4-(4-methoxyphenyl)-1-{1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl}-1H-1,2,3-triazole 648217 Y 0.343333333333333 1.01 0.343333333333333 3 5.87552738095238 3 5.87552738095238 5.99519355001968 5.99519355001968 Yes 5.43 0.980039648750472 -0.119666169067296 C23H19F3N2O5 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5cccc(OC)c5c4C(F)(F)F)C2=O YKTNHIRMCRVSQS-UHFFFAOYSA-N rac-9-Methoxy-7-trifluoromethylhomocamptothecin 648218 Y 0.51 1.01 0.26 4 7.08041517857144 4 7.08041517857144 5.63964862055643 5.63964862055643 Yes 5.11 1.25547097965704 1.44076655801501 C23H22N2O5 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c(C)c5c(OC)cccc5nc34)C2=O FOYAECOGZQYBLV-UHFFFAOYSA-N 9-Methoxy-7-methylhomocamptothecin 648758 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.93946875 3 5.93946875 5.12030861123352 5.12030861123352 Yes 1.15998257155229 0.819160138766479 C44H68N2O16S2 COC(=O)CCC(=O)OCC\C(=C(/C)\N(CCCCCCCCCCCCN(C=O)\C(=C(\CCOC(=O)CCC(=O)OC)/SC(=O)CCC(=O)OC)\C)C=O)\SC(=O)CCC(=O)OC QQMIWPZQRWCUPR-SGRXOXICSA-N 4,4'-(dodecane-1,12-diylbis(formylazanediyl))bis(3-(4-methoxy-4-oxobutanoylthio)pent-3-ene-4,1-diyl) dimethyl disuccinate 649042 Y 0.343333333333333 1.01 0.343333333333333 3 5.18331041666667 3 5.18331041666667 4.39120629296602 4.39120629296602 Yes 6.89666666666667 1.18038417483812 0.792104123700647 C31H30BrN3O6 [Br-].CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OCC[n+]6cccc(c6)C(=O)C)cc15)[C@@](O)(CC)C(=O)OC4 KPYYKLXXPRSDKV-YNMZEGNTSA-M 10-[2-(3-Acetylpyridyl)-ethoxy]-(20S)-7-ethyl-camptothecinbromide 649094 Y 0.343333333333333 1.01 0.343333333333333 3 5.23270625 3 5.23270625 5.62289473120948 5.62289473120948 Yes 7.3 0.930607187247564 -0.39018848120948 C27H27N5O5 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OCCCn6cncn6)cc15)[C@@](O)(CC)C(=O)OC4 MYNOMSOJAHMITD-MHZLTWQESA-N (S)-4,11-Diethyl-4-hydroxy-9-(3-[1,2,4]triazol-1-yl-propoxy)-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 649103 N, Y 1.01 0.343333333333333 0.51 6 6.1669375 6 6.1669375 4.12410595018966 4.12410595018966 Yes 6.47333333333333 1.49533925036926 2.04283154981034 C40H48O21 CC(=CC[C@@H](O[C@@H]1O[C@H](CO)[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)C3=CC(=O)c4c(O)ccc(O)c4C3=O)C BGJGBVYFKGEMKZ-LPAWDIKZSA-N (2R,3R,4S,5R,6R)-2-(acetoxymethyl)-6-((2R,3R,4S,5R,6R)-4,5-diacetoxy-6-((R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-enyloxy)-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate 649104 N, Y 1.01 0.676666666666667 0.51 6 6.1669375 6 6.1669375 4.33889679985621 4.33889679985621 Yes 6.48333333333333 1.42131463007011 1.82804070014379 C40H48O21 CC(=CC[C@@H](O[C@@H]1O[C@H](CO)[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)C3=CC(=O)c4c(O)ccc(O)c4C3=O)C BGJGBVYFKGEMKZ-BJBPDYDCSA-N (2R,3R,4S,5R,6S)-2-(acetoxymethyl)-6-((2R,3R,4S,5R,6R)-4,5-diacetoxy-6-((R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-enyloxy)-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate 649105 N, Y 1.01 0.843333333333333 0.51 6 6.1669375 6 6.1669375 4.48683599754752 4.48683599754752 Yes 6.69666666666667 1.37445128446211 1.68010150245248 C40H48O21 CC(=CC[C@@H](O[C@@H]1O[C@H](CO)[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)C3=CC(=O)c4c(O)ccc(O)c4C3=O)C BGJGBVYFKGEMKZ-OIXCAXIYSA-N (2R,3S,4S,5R,6S)-2-(acetoxymethyl)-6-((2R,3R,4S,5R,6R)-4,5-diacetoxy-6-((R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-enyloxy)-2-(hydroxymethyl)tetrahydro-2H-pyran-3-yloxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate 649157 Y 0.51 1.01 0.51 2 5.36565625 2 5.36565625 5.74912014761028 5.74912014761028 Yes 0.933300420279149 -0.38346389761028 C25H23N5O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OCCCn6cncn6)ccc5nc34)C2=O QQGFGQNXHPMVCT-VWLOTQADSA-N (S)-4-Ethyl-4-hydroxy-9-(3-[1,2,4]triazol-1-yl-propoxy)-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 649158 Y 0.51 1.01 0.51 2 5.54731696428572 2 5.54731696428572 5.73635260797594 5.73635260797594 Yes 0.967046020945892 -0.18903564369022 C28H23F3N4O6 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OCCCOc6cc(ncn6)C(F)(F)F)ccc5nc34)C2=O ZAPYNBLBBQEEEG-MHZLTWQESA-N (S)-4-Ethyl-4-hydroxy-9-[3-(6-trifluoromethyl-pyrimidin-4-yloxy)-propoxy]-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 649182 Y 0.51 1.01 0.51 2 5.36553125 2 5.36553125 6.19673712935738 6.19673712935738 Yes 0.8658639438779 -0.83120587935738 C28H24N6O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OCCCn6cnc7cncnc67)ccc5nc34)C2=O WYNBXAOZDUHTJM-NDEPHWFRSA-N (S)-4-Ethyl-4-hydroxy-9-(3-purin-9-yl-propoxy)-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione 649644 N, Y 1.01 0.76 0.76 4 6.1281953125 4 5.0258125 6.28796465209649 5.9964865814762 Yes 4.90299000144534 0.838126198018233 -0.9706740814762 C35H38O17 C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](Oc3cc(O)c4C(=O)c5c(O)cc(C)cc5C(=O)c4c3)[C@H](OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1O ZVAOYJUIXGHAOO-JRTOFOEPSA-N 3-(2'',3''-Di-O-acetyl-alpha-L-rhamnopyranosyl-(1->4)-2',3'-di-O-acetyl-alpha-L-rhamnopyranosyl)-emodin 649926 Y N, Y 0.285862068965517 0.854827586206897 0.0272413793103448 58 5.65689308805419 58 mild 6.01642857142857 5.51280803571429 5.20331277238618 5.20331277238618 No 2 1.0594804265795 0.30949526332811 C19H20O4S COc1cc2CCC(=O)c3cc(SC)ccc3c2c(OC)c1OC VWQSIMWTAVJGIO-UHFFFAOYSA-N 9,10,11-Trimethoxy-3-methylsulfanyl-6,7-dihydro-dibenzo[a,c]cyclohepten-5-one, SID524912 649927 Y 1.01 1.01 1.01 2 5.273671875 2 5.273671875 4.06380047567961 4.06380047567961 Yes 1.29771919329235 1.20987139932039 C22H24O7S COC(=O)O[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 UFXFNZARBVEPIX-INIZCTEOSA-N Carbonic acid methyl ester (S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl ester 649929 Y N, Y 0.305081967213115 0.993606557377049 0.0919672131147541 61 7.11220090749415 61 potent 7.33014285714286 6.24682470238095 5.2405874332425 5.2405874332425 Yes 1.19200848797133 1.00623726913845 C19H20O5 COc1ccc2c(c1)C(=O)CCc3cc(OC)c(OC)c(OC)c23 LCUPINWVEJYXRG-UHFFFAOYSA-N 3,9,10,11-Tetramethoxy-6,7-dihydro-dibenzo[a,c]cyclohepten-5-one, SID527191 649930 N, Y 0.81 0.41 1.01 5 6.12919860417966 5 6.48035714285714 5.49016693637269 5.49016693637269 Yes 1.18035703066229 0.99019020648445 C19H18O5 COc1ccc2c(c1)C(=O)C=Cc3cc(OC)c(OC)c(OC)c23 CCOYYJDIGYBJGM-UHFFFAOYSA-N 3,9,10,11-Tetramethoxy-dibenzo[a,c]cyclohepten-5-one 649931 N, Y 0.81 0.61 1.01 5 5.38644107142857 5 5.60600297619047 5.95149162260297 5.95149162260297 Yes 0.941949234188556 -0.345488646412496 C19H22O5 COc1ccc2c(c1)C(O)CCc3cc(OC)c(OC)c(OC)c23 RGYQDTQGGQYZJW-UHFFFAOYSA-N 3,9,10,11-Tetramethoxy-6,7-dihydro-5H-dibenzo[a,c]cyclohepten-5-ol 649415 Y 0.867142857142857 1.01 0.581428571428571 7 6.576375 7 6.044875 7.63655090462549 7.63655090462549 Yes 7.20968599137308 0.791571361927097 -1.59167590462549 C30H42O9 C[C@@H]1C[C@H](O)[C@H](O)[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=COC(=O)C=C6)O1 ZQKJLHNHJIEPBK-ZNDDOCHDSA-N Kalanchoside C KALANCHOSIDE C 649889 N, Y 1.01 0.21 0.81 5 3.6086719047619 5 4.97825238095238 6.38957306885083 6.38957306885083 Yes 0.779121285148355 -1.41132068789845 C19H18O5S COc1ccc2cc(sc2c1)C(=O)c3cc(OC)c(OC)c(OC)c3 UMWRUNBYCIEVMP-UHFFFAOYSA-N (6-Methoxybenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)methanone 651392 N, Y 1.01 0.81 0.81 5 4.57373928571429 5 5.35892857142857 4.58004076698404 4.58004076698404 Yes 1.17006132566751 0.77888780444453 C20H20O6S COc1cc2cc(sc2cc1OC)C(=O)c3cc(OC)c(OC)c(OC)c3 BGGKLYOCGRQGBZ-UHFFFAOYSA-N (5,6-Dimethoxybenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)methanone 650431 Y 0.76 1.01 0.26 4 5.11382589285714 4 5.11382589285714 3.8606921061554 3.8606921061554 Yes 1.32458785944203 1.25313378670174 C38H28Br2O4 Cc1cc(O)c(C(=O)\C=C\c2ccc(Br)cc2)c(c3ccc(OCc4ccccc4)cc3)c1C(=O)\C=C\c5ccc(Br)cc5 KPRYRNAXKDCLBC-XHQRYOPUSA-N (2E,2'E)-1,1'-(4'-(Benzyloxy)-3-hydroxy-5-methylbiphenyl-2,6-diyl)bis(3-(4-bromophenyl)prop-2-en-1-one) 650433 N, Y 0.76 0.51 0.26 4 5.11382589285714 4 5.11382589285714 2.53405579632856 2.53405579632856 Yes 2.01803997381046 2.57977009652858 C38H28Cl2O4 Cc1cc(O)c(C(=O)\C=C\c2ccc(Cl)cc2)c(c3ccc(OCc4ccccc4)cc3)c1C(=O)\C=C\c5ccc(Cl)cc5 HVWIJOLFFCRYMD-XHQRYOPUSA-N (2E,2'E)-1,1'-(4'-(Benzyloxy)-3-hydroxy-5-methylbiphenyl-2,6-diyl)bis(3-(4-chlorophenyl)prop-2-en-1-one) 650968 Y 0.93 1.01 0.89 25 6.70639157142858 25 7.28127248376625 7.16104331846537 7.16104331846537 Yes 7.0361776598252 1.01678933640729 0.120229165300882 C30H44O10 CO[C@@H]1[C@H](O)[C@H](O)[C@@H](C)O[C@@H]1O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6 ZEAWEMXGXZEQGD-FJRLSXEUSA-N Strophalloside, Strophathojavoside, strophalloside, strophathojavoside STROPHATHOJAVOSIDE 650969 Y 0.933076923076923 1.01 0.856153846153846 13 5.0777326923077 13 5.63843005952382 6.68194115549294 6.68194115549294 Yes 7.31279896719613 0.843831145518051 -1.04351109596912 C29H42O10 C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O HULMNSIAKWANQO-PZXOABCJSA-N Desglucocheirotoxin, desglucocheirotoxin DESGLUCOCHEIROTOXIN 650973 Y 0.843333333333333 1.01 0.926666666666667 12 7.56889270833333 12 7.53032125 6.07810943442152 6.07810943442152 Yes 6.34181598706044 1.23892492085686 1.45221181557848 C29H42O9 C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H](O)[C@H](O)[C@H]1O QITDIWRKOXBKAM-ZJWFJJOWSA-N Malayoside, malayoside MALAYOSIDE 650974 Y 0.828181818181818 1.01 0.919090909090909 11 5.05231412337662 11 5.54136383928571 5.09911263661213 5.09911263661213 Yes 5.59077666349623 1.08673101266643 0.442251202673582 C23H32O6 C[C@]12[C@H](O)C[C@H]3[C@@H](CC[C@]4(O)CCCC[C@]34C=O)[C@@]1(O)CC[C@@H]2C5=CC(=O)OC5 MCVOHUJEDFIRQZ-OMCNTIPVSA-N Antiarigenin, antiarigenin ANTIARIGENIN 650975 N, Y 0.938571428571429 0.724285714285714 0.795714285714286 14 5.25927040816327 14 5.12492219387756 6.33046770434234 6.33046770434234 Yes 6.76206585900537 0.809564542973998 -1.20554551046478 C29H42O11 C[C@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O MFIXZHBJWSBQJA-UTEZNCCQSA-N Alpha-antiarin, alpha-Antiarin, alpha-antiarin 650976 N, Y 0.933076923076923 0.702307692307692 0.779230769230769 13 5.37158241758242 13 5.29924107142858 6.36648555286751 6.36648555286751 Yes 6.63446348154382 0.832365207997961 -1.06724448143893 C29H42O11 C[C@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@@H]1O MFIXZHBJWSBQJA-NCKLWLLBSA-N Antialloside, antialloside ANTIALLOSIDE 650978 N, Y 0.938571428571429 0.795714285714286 0.795714285714286 14 5.01777742346939 14 5.29924107142858 6.41797777249691 6.41797777249691 Yes 7.08574346618878 0.825687040260178 -1.11873670106833 C29H42O11 C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4C[C@@H](O)[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O MFIXZHBJWSBQJA-GNEAAOSHSA-N Beta-antiarin, beta-Antiarin, beta-antiarin 649999 N, Y 0.676666666666667 0.176666666666667 1.01 6 5.39122678571428 6 5.39122678571428 3.87113273782726 3.87113273782726 Yes 2 1.39267422504871 1.52009404788702 C18H22N2O6S2 O[C@H]1CC[C@H](O)[C@@H]2[C@@H]1C[C@@]34SS[C@]5(C[C@@H]6[C@H]([C@@H](O)CCC6=O)N5C3=O)C(=O)N24 ZJUQZCAFDJFOTB-ASPVFGHRSA-N Epicoccin T EPICOCCIN T 650127 Y 0.51 1.01 1.01 2 7.22803099798387 2 7.22803099798387 4.38931717445896 4.38931717445896 Yes 1.6467324439535 2.83871382352491 C49H76O22 C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](O[C@@H]3C[C@H](O)CC4=CC[C@@H]5[C@H](CC[C@@]6(C)[C@H]5C[C@@H]7O[C@]8(OCC(=C)[C@H](O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O)[C@@H]8O)[C@@H](C)[C@H]67)[C@@]34C)[C@@H]2O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]1O WBBFDXFFYOWQNF-CTASHREFSA-N 1-O-beta-D-xylopyranosyl-(1-2)-[alpha-L-rhamnopyranosyl-(1-3)]-beta-D-fucopyranosyl(23S,24S)-spirosta-5,25(27)-diene-1beta,3bet,23alpha,24alpha-tetrol 24-O-alpha-L-arabinopyranoside DEISTELIANOSIDE B 650132 Y 0.51 1.01 1.01 2 7.23256199596774 2 7.23256199596774 4.85903689105718 4.85903689105718 Yes 1.48847645287051 2.37352510491056 C48H74O22 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@@H]4C[C@H](O)CC5=CC[C@@H]6[C@H](CC[C@@]7(C)[C@H]6C[C@@H]8O[C@@]9(OCC(=C)[C@H](O[C@@H]%10OC[C@H](O)[C@H](O)[C@H]%10O)[C@@H]9O)[C@@H](C)[C@H]78)[C@@]45C)[C@@H]3O)[C@H](O)[C@H](O)[C@H]1O ARCFVDREIQMCOB-AJRUCTFUSA-N neoruscogenin1-O-alpha-L-rhamnopyranosyl-(1-2)-[beta-D-xylopyranosyl-(1-3)]-alpha-L-arabinopyranoside 650133 Y 0.843333333333333 1.01 0.926666666666667 12 6.713015625 12 7.05385625 5.49893254045006 5.49893254045006 Yes 6.98404466505157 1.28276828240971 1.55492370954994 C29H44O9 C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O RAWRNCRYFFPACC-WYPUDXGVSA-N Antiaroside A ANTIAROSIDE A 650135 N, Y 0.933076923076923 0.933076923076923 0.856153846153846 13 7.22924217032969 13 6.8562767857143 5.95907264198066 5.95907264198066 Yes 5.78452854618866 1.1505610348518 0.89720414373364 C29H42O10 C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O HULMNSIAKWANQO-BEVHFQMKSA-N Antiaroside C ANTIAROSIDE C 650137 Y 0.926666666666667 1.01 0.926666666666667 12 6.60573333333333 12 6.2016875 6.08721543445708 6.08721543445708 Yes 6.27998089076962 1.01880532515655 0.114472065542921 C29H42O10 C[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)C(=O)O)[C@H](O)[C@H](O)[C@H]1O OKJYWYPYIBXZKZ-FRGJPERLSA-N Antiaroside E ANTIAROSIDE E 650141 N, Y 0.843333333333333 0.676666666666667 0.926666666666667 12 6.46355677083333 12 6.3319875 5.09681136021978 5.09681136021978 Yes 5.60949816981626 1.24234291844126 1.23517613978022 C28H42O9 C[C@@H]1O[C@H](O[C@H]2CC[C@@H]3[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O CDXPKMOTHWNLCR-NSNGIORVSA-N Antiaroside I ANTIAROSIDE I 650143 Y 0.843333333333333 1.01 0.926666666666667 12 5.88806770833333 12 6.5588875 5.48199986263781 5.48199986263781 Yes 7.25496751004761 1.19644065383906 1.07688763736219 C29H44O9 C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O RAWRNCRYFFPACC-CSOOXTHUSA-N Periplorhamnoside PERIPLORHAMNOSIDE 650232 Y 0.938571428571429 1.01 0.795714285714286 14 4.60011415816327 14 5.12121938775511 6.00824966888376 6.00824966888376 Yes 7.51774307397442 0.852364610325282 -0.887030281128651 C29H44O10 C[C@@H]1O[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O UQEKVLJMBGSQGS-MIXAURORSA-N Convallatoxol, convallatoxol CONVALLATOXOL 683294 N, Y 0.5725 0.0725 0.1975 16 6.547587890625 16 6.547587890625 2.2601274791215 2.20737471517663 Yes 2.96623307570191 4.34021317544837 C25H22O12 COc1cc2C=C(Oc3ccc4C=CC(=O)Oc4c3)C(=O)Oc2cc1O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O WYIIRKFHBPIFQZ-FGBFUVBKSA-N SID85149137, daphnorin DAPHNORIN 683864 Y 0.41 1.01 1.01 5 5.39014285714286 5 5.39014285714286 3.89965371420548 3.89965371420548 Yes 4.41 1.3822106402699 1.49048914293738 C21H24N4O3S CN1CCN(CC1)C(=S)N\N=C\2/CC(Oc3cc(O)ccc23)c4ccc(O)cc4 VJPGOKFICUBXAM-RELWKKBWSA-N N'-(7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-ylidene)-4-methylpiperazine-1-carbothiohydrazide 684363 N, Y 1.01 0.9475 1.01 16 6.52714327566964 16 6.77083928571429 5.26552650650546 5.33471968632009 Yes 1.26920244808305 1.4361195993942 C22H15NO4 COc1ccc(cc1)C(=O)ON=C2c3ccccc3C(=O)c4ccccc24 MGLJMKNWLLYTNZ-UHFFFAOYSA-N 10-(4-methoxybenzoyloxyimino)-10H-anthra-cen-9-one 684428 N, Y 1.01 0.3225 1.01 16 6.16495758928572 16 6.29316071428572 6.1316743773084 6.86652352939654 Yes 0.916498820304602 -0.57336281511082 C21H15NO5S COc1ccc(cc1)S(=O)(=O)ON=C2c3ccccc3C(=O)c4ccccc24 OASHMDOXLMTCQP-UHFFFAOYSA-N 10-(4-methoxyphenylsulphonyloxyimino)-10H-anthracen-9-one 684492 Y 1.01 1.01 1.01 16 6.11626181923919 16 6.23500735495347 6.23967049132823 6.49366075664664 Yes 0.96016832240144 -0.25865340169317 C22H17NO3 COc1ccc(CON=C2c3ccccc3C(=O)c4ccccc24)cc1 SZPSYAQZHDNFFF-UHFFFAOYSA-N 10-(4-methoxybenzyloxyimino)-10H-anthracen-9-one 684706 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 4.72107291666667 3 5.18790625 4.51109681102896 4.51109681102896 Yes 1.15003212463017 0.67680943897104 C22H20F6N2O3 CC(C)(C)OC(=O)N1C(Cc2ccccc12)C(=O)Nc3cc(ccc3C(F)(F)F)C(F)(F)F WCLFRIWOILKNMJ-UHFFFAOYSA-N tert-butyl 2-(2,5-bis(trifluoromethyl)phenylcarbamoyl)indoline-1-carboxylate 684754 Y 0.581428571428571 1.01 0.438571428571429 7 6.54516403061224 7 6.54516403061225 5.93011748870976 5.93011748870976 Yes 4.06510341945308 1.10371574308156 0.615046541902488 C24H34N8 CN1CCN(CC1)c2cc(nc(NCCc3c[nH]c4ccccc34)n2)N5CCN(C)CC5 JPJVAPHGRQNQSD-UHFFFAOYSA-N [4,6-Bis(4-methylpiperazin-1-yl)pyrimidin-2-yl][2-(1H-indol-3-yl)ethyl]amine 684811 Y N, Y 0.186470588235294 0.973235294117647 0.0541176470588235 136 6.27118762583158 136 potent 6.795625 6.7037457010582 3.04202174203843 3.02952159139263 No 2.21280670852607 3.67422410966557 C16H14O6 CC1OC(CC(=O)O)CC2=C1C(=O)c3c(O)cccc3C2=O ZCJHPTKRISJQTN-UHFFFAOYSA-N Nanaomycin, SID140408, SID172541523, SID92764137 NANAOMYCIN 684836 N, Y 1.01 0.676666666666667 1.01 6 5.52973177083333 6 5.52973177083333 5.23736767802051 5.46028802254022 Yes 1.01271796432834 0.0694437482931134 C45H73NO15 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)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[C@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1 ZGVSETXHNHBTRK-OTYSSXIJSA-N Solanine SOLANINE 684837 Y Y 0.328181818181818 1.01 0.100909090909091 66 6.60558583603896 66 potent 6.7825 6.83775625 5.16435648515771 4.82251220728457 Yes 1.41788262135891 2.01524404271543 C27H36O8 CC(C)C1=C2[C@H]3[C@@H](O)C=C(C=O)[C@@H]4[C@H](O[C@@H]5OC[C@@H](OC(=O)C)C(=O)[C@]45O)[C@]3(C)CC[C@@]2(C)CC1 XEYRAYPCKBTMBS-QSNZRAQQSA-N SID455457, Striatin E STRIATIN E 686143 N, Y 0.635 0.135 0.51 8 6.49271875 8 6.49271875 2.6220294849942 2.6220294849942 Yes 2 2.47621881720158 3.8706892650058 C26H17NO10 OC(=O)CN1C(=O)C(=C2C1=C(C(=O)c3cc(O)c(O)cc23)c4ccc(O)c(O)c4)c5ccc(O)c(O)c5 KZYLJLQEYDPMCH-UHFFFAOYSA-N baculiferin N BACULIFERIN N 686203 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 4.9913125 3 4.9913125 4.18502152417972 4.18502152417972 Yes 1.19266112997551 0.80629097582028 C19H13ClN4O4S2 Cc1nnc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)s1 PYXZFQZHJZVXQG-UHFFFAOYSA-N 4-(3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-ylamino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide 686308 Y 0.635 1.01 0.135 8 5.13918080357143 8 5.00200111607143 2.62677069361249 2 Yes 2.50100055803571 3.00200111607143 C39H58O14 CC(C)[C@@H](C)C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@@H](C[C@@H]4CC3)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(=O)O VFKROSWJOQFOCO-GZLBTCILSA-N 16-hydroxy-3beta-O-[beta-D-xylopyranosyl-(1->3)-beta-D-glucopyranosyloxyuronic acid]-5alpha,14beta-ergost-8,16-diene-15,23-dione PANDAROSIDE F 686309 Y 0.635 1.01 0.135 8 5.26392299107143 8 5.14456361607143 2.5296335425987 2 Yes 2.57228180803572 3.14456361607143 C40H60O14 CC[C@H](C(C)C)C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(=O)O UUZNGYBZCIIUTK-IEWDKBCYSA-N 16-hydroxy-3beta-O-[beta-D-xylopyranosyl-(1->3)-beta-D-glucopyranosyloxyuronic acid]-5alpha,14beta-poriferasta-7,16-diene-15,23-dione PANDAROSIDE G 686314 N, Y 0.635 0.635 0.135 8 5.22164955357143 8 5.10229017857143 2.94582572252778 2.53666666666667 Yes 2.01141531349728 2.56562351190476 C40H60O14 COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CCC4=C3CC[C@@]5(C)[C@@H]4C(=O)C(=C5[C@H](C)CC(=O)[C@H](C)C(C)C)O)C2)[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H]1O IKUOCKBIBSPZEC-JHBFVCEBSA-N Methyl Ester Pandaroside F METHYL ESTER PANDAROSIDE F 686315 N, Y 0.635 0.885 0.135 8 5.22164955357143 8 5.10229017857143 2.95324148881876 2.53666666666667 Yes 2.01141531349728 2.56562351190476 C41H62O14 CC[C@H](C(C)C)C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3=CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(=O)OC GATYMFMUWLJDGJ-RKGAECKXSA-N Methyl Ester Pandaroside G METHYL ESTER PANDAROSIDE G 686316 Y 0.635 1.01 0.135 8 5.22164955357143 8 5.10229017857143 3.81358523366322 3.79844995247605 Yes 1.34325586552627 1.30384022609538 C41H64O14 CC[C@H](C(C)C)C(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C(=O)OC BDBRMFFVFGIFRA-GJTLSTSKSA-N Methyl Ester Pandaroside H METHYL ESTER PANDAROSIDE H 686869 Y 1.01 1.01 0.676666666666667 9 5.15409375 9 5.15409375 4.92497817145499 4.92497817145499 Yes 4.45661667389337 1.04652113584441 0.22911557854501 C50H54N4O14 CO[C@H]([C@H](CO)\N=C\c1c(O)c(O)c(C(C)C)c2cc(C)c(c(O)c12)c3c(C)cc4c(C(C)C)c(O)c(O)c(\C=N\[C@@H](CO)[C@@H](OC)c5ccc(cc5)[N+](=O)[O-])c4c3O)c6ccc(cc6)[N+](=O)[O-] SDIKRWIEDSZGIU-MJIWHRLESA-N 8,8'-bis((E)-((1S,2S)-3-hydroxy-1-methoxy-1-(4-nitrophenyl)propan-2-ylimino)methyl)-5,5'-diisopropyl-3,3'-dimethyl-2,2'-binaphthyl-1,1',6,6',7,7'-hexaol 686967 N, Y 1.01 0.81 0.81 5 7.92186011904762 5 7.92186011904762 4.33749809271888 4.33749809271888 Yes 4.51676400520322 1.8263662484015 3.58436202632874 C30H38O10 CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2(C)CO[C@H]3[C@@H](O)[C@]4(C)[C@H](CC[C@@]5(C)[C@@H](OC(=O)[C@@H]6O[C@]456)c7cocc7)[C@]1(C)[C@H]23 LVAGOWFLIUIEFT-LAFZNRGESA-N Cipadesin J CIPADESIN J 687214 Y 1.01 1.01 0.676666666666667 3 6.5425 3 6.5425 4.09824147409483 4.09824147409483 Yes 4 1.59641642430185 2.44425852590517 C29H38O11 C[C@@H]1[C@@H]2O[C@@]3(C)[C@@H](O)[C@@]4(C)CC[C@]56C[C@]78OC(=O)C[C@H]7OC(C)(C)[C@@H]8C[C@H](O)[C@H]5C(=O)[C@@](O)(O6)[C@H]4[C@H]3[C@@H]2OC1=O KLEFSWRGNXXFGS-DFLOIKATSA-N Schisandilactone B SCHISANDILACTONE B 687221 Y 1.01 1.01 0.676666666666667 3 5.880125 3 5.880125 3.46336316749142 3.46336316749142 Yes 4 1.6978078000001 2.41676183250858 C29H36O11 C[C@H]1[C@H]2O[C@]34O[C@@]5(CC[C@@]6(C)[C@@H]3[C@@H]([C@H]2OC1=O)[C@@](C)(O)C6=O)C[C@]78OC(=O)C[C@H]7O[C@@](C)(CO)[C@@H]8CC[C@H]5C4=O YWQNGIMMYQGSJD-RXRFRGKASA-N Schisandilactone I SCHISANDILACTONE I 687250 N, Y 0.176666666666667 0.676666666666667 0.176666666666667 6 5.76380208333333 6 5.36356398809524 5.44416778467665 5.44416778467665 Yes 0.985194468692114 -0.0806037965814133 C26H28O6 CCC(C)\C=C\C=C\C=C\C(=O)\C=C(/O)\C1=C2C=C3CC(C)OC=C3C(=O)[C@]2(C)OC1=O ZEAIQOGZNMITAD-BLERJMGRSA-N Bulgarialactone A BULGARIALACTONE A 687251 N, Y 0.26 0.535 0.06 40 5.86630518973214 40 5.86959557629869 5.66576637739669 6.0250495675371 No 0.974198719944813 -0.155453991238408 C26H28O7 CCC(C)\C=C\C=C\C=C\C(=O)\C=C(/O)\C1=C2C=C3CC(CO)OC=C3C(=O)[C@]2(C)OC1=O HLAVRSKKJYOJBF-DMCYUOPFSA-N Bulgarialactone B BULGARIALACTONE B 687252 N, Y 0.26 0.51 0.26 4 5.94693303571428 4 5.94693303571428 5.42481699354979 5.42481699354979 Yes 1.09624583516555 0.52211604216449 C26H30O7 CCC(C)\C=C\C=C\C=C\C(=O)\C=C(/O)\C1=C2CC3=C(COC(CO)C3)C(=O)[C@]2(C)OC1=O CKMBMKXIDJMFEL-DMCYUOPFSA-N Bulgarialactone D BULGARIALACTONE D 687253 N, Y 0.152857142857143 0.295714285714286 0.152857142857143 7 6.64047448979592 7 6.70265178571428 4.329899868479 4.329899868479 Yes 1.54799232991704 2.37275191723528 C26H34O7 CCC(C)CCCCCCC(=O)\C=C(/O)\C1=C2C=C3CC(CO)OC=C3C(=O)[C@]2(C)OC1=O IMUFLFQHFRXGIF-IELQVKJVSA-N 6-hydroxymethyl-3-(1-hydroxy-10-methyl-3-oxo-dodec-1-enyl)-9a-methyl-5,6-dihydro-9aH-furo[3,2-g]isochromene-2,9-dione 687403 N, Y 0.367142857142857 0.0814285714285714 0.0814285714285714 28 5.0708875 28 5.0708875 5.50015838927494 5.48776482313499 Yes 0.924035133324674 -0.416877323134991 C33H37NO7 CCC(C)\C=C\C=C\C=C\C(=O)\C=C(/O)\C1=C2C=C(CC(O)CO)\C(=C\NCc3ccccc3)\C(=O)[C@]2(C)OC1=O SEDLZMVHCSVJSA-JQTIXANBSA-N 6-(Benzylaminomethylene)-5-(2,3-dihydroxypropyl)-3-(1-hydroxy-10-methyl-3-oxo-dodeca-1,4,6,8-tetraenyl)-7a-methyl-6H,7aH-benzofuran-2,7-dione 687540 Y 1.01 1.01 0.21 5 5.84660714285715 5 5.84660714285715 5.20371718562447 5.20371718562447 Yes 1.12354436920759 0.64288995723268 C29H37NO9 CCCCCCCC(=O)C1=C2C=C3C=C(\C=C\C)N(C=C3C(=O)[C@]2(C)OC1=O)[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O PVGVJRPGIMWEKM-IGLYFWFLSA-N 9a-Methyl-3-octanoyl-6-propenyl-7-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-7H,9aH-furo[3,2-g]isoquinoline-2,9-dione 687730 N, Y 0.26 0.26 0.26 4 4.88104441964286 4 5.07963214285714 5.22929533633357 5.22929533633357 Yes 0.971379854483155 -0.149663193476426 C51H74BrN5O11S3 CCC[C@@H](C)[C@H](OC(=O)c1ccc(Br)cc1)[C@H](C)[C@H]2OC(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@H](C)[C@H](O)[C@@H](NC(=O)[C@@]3(C)CSC(=N3)[C@@]4(C)CSC(=N4)c5csc(C[C@H](OC)[C@@H]2C)n5)[C@@H](C)CC)C(C)C)[C@@H](C)O IRINHXGRZWMAAI-VSMSWBIESA-N (2S,3S,4R)-2-[(5R,9S,12S,13S,14R,17S,20S,23S,24S,25S)-12-[(2S)-butan-2-yl]-13-hydroxy-20-[(1R)-1-hydroxyethyl]-25-methoxy-5,9,14,24-tetramethyl-10,15,18,21-tetraoxo-17-(propan-2-yl)-16,22-dioxa-3,7,28-trithia-11,19,30,31,32-pentaazatetracyclo[25.2.1.1^{2,5}.1^{6,9}]dotriaconta-1(29),2(32),6(31),27(30)-tetraen-23-yl]-4-methylheptan-3-yl 4-bromobenzoate 688459 Y 1.01 1.01 0.51 2 5.42991964285714 2 5.42991964285714 5.91167077864614 5.91167077864614 Yes 0.918508463372291 -0.481751135789001 C37H44N2O11S2 CC[C@@]1(OC(=O)OCCOCCOCCOCCOC(=O)CCCC[C@@H]2CCSS2)C(=O)OCC3=C1C=C4N(Cc5cc6ccccc6nc45)C3=O UMSNAPCWZMITRQ-AYAMJOBCSA-N 2-[2-(2-{2-[({[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy}carbonyl)oxy]ethoxy}ethoxy)ethoxy]ethyl 5-[(3R)-1,2-dithiolan-3-yl]pentanoate 690120 N, Y 1.01 0.51 1.01 2 4.7249375 2 5.26259375 3.5716561414529 3.5716561414529 Yes 1.47343236346914 1.6909376085471 C24H31N3O5 CCN(CC)c1ccc(cc1)C2=NN(C(C2)c3cc(OC)c(OC)c(OC)c3)C(=O)CO WJZOODGPEUXWRA-UHFFFAOYSA-N 3-[4-(Diethylamino)phenyl]-1-(hydroxyacetyl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole 690185 Y 1.01 1.01 1.01 2 6.75895982142857 2 6.75895982142857 4.64711573631153 4.64711573631153 Yes 1.45444189577969 2.11184408511704 C30H49BrO10 CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H](C)[C@H](O)C[C@@](C)(CC\C=C\C=C\Br)OC(=O)C[C@](O)(C2)O3)[C@H](OC)[C@@H]1OC CKTXZFBKOQGTIC-XPFUENKGSA-N 18E-lyngbyaloside C 690186 Y 1.01 1.01 1.01 2 6.75895982142857 2 6.75895982142857 4.31022660411782 4.31022660411782 Yes 1.56812168876953 2.44873321731075 C30H49BrO10 CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H](C)[C@H](O)C[C@@](C)(CC\C=C\C=C/Br)OC(=O)C[C@](O)(C2)O3)[C@H](OC)[C@@H]1OC CKTXZFBKOQGTIC-NVXQDTFASA-N 18Z-lyngbyaloside C 690188 Y 1.01 1.01 1.01 2 5.6268125 2 5.6268125 6.52114415611918 6.52114415611918 Yes 0.86285663455546 -0.894331656119181 C37H51Cl2N3O12S2 CCCC(=O)N[C@@H](C(C)C)[C@@H](CC(=O)O[C@@H]1COC(=O)c2csc(n2)[C@H](OC(=O)[C@@H](C)[C@H](CCCC(C)(Cl)Cl)OC(=O)c3csc1n3)[C@@](C)(O)CC)OC(=O)C PJUBBMCDPRNVHH-BQOOCNCZSA-N lyngbyabellin J LYNGBYABELLIN J 690396 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.31091666666667 3 5.31091666666667 3.29838164728005 3.29838164728005 Yes 1.61015832447595 2.01253501938662 C32H45N3 C(CN1CCCCC1)CN2CCC3(CC(C2C(C3)c4ccccc4)c5ccccc5)N6CCCC6 ADISQAGQYMCTMK-UHFFFAOYSA-N (7RS,8RS)-(+/-)-7,8-Diphenyl-2-(3-piperidinopropyl)-5-pyrrolidino-2-azabicyclo[3.2.2]nonane 690744 Y 1.01 1.01 1.01 5 7.03495089285714 5 7.03495089285714 8.304053011628 8.304053011628 Yes 7.484 0.847170759026494 -1.26910211877086 C47H68O15 COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@H](C)C(=O)CC[C@@H](C)CO)[C@@H]3OC(=O)C MFDGDOWCOCGEOE-GMESEWLISA-N 3beta, 16beta, 26-trihydroxycholest-5-en-22-one 16-O-(2-O-4-methoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranoside 691037 N, Y 1.01 0.51 1.01 2 6.1175 2 6.36240625 5.23670242719425 5.23670242719425 Yes 1.21496425249599 1.12570382280575 C24H31N3O4 CCN(CC)c1ccc(cc1)C2=NN(C(C2)c3cc(OC)c(OC)c(OC)c3)C(=O)C ZEQZWVXJKZPDND-UHFFFAOYSA-N 1-Acety-3-[4-(diethylamino)phenyl]-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole 691038 N, Y 1.01 0.51 1.01 2 4.91340178571429 2 5.76102232142857 6.61538081770033 6.61538081770033 Yes 0.870852711307895 -0.85435849627176 C21H24N2O6 COc1cc(ccc1O)C2=NN(C(C2)c3cc(OC)c(OC)c(OC)c3)C(=O)C OLGQAEJKONXUAZ-UHFFFAOYSA-N 1-Acetyl-3-(4-hydroxy-3-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole 691199 Y 1.01 1.01 0.51 16 7.15407421875 16 7.27705 5.68514402775765 5.68514402775765 Yes 6.59085094645436 1.28001154666793 1.59190597224235 C27H36O11 CC[C@](C)(OC(=O)C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O MYXSXBKEINPXNR-WELDJCAZSA-N 2'-(R)-O-acetylglaucarubinone, 2'-Acetoxy-glaucarubinone 2'-ACETOXY-GLAUCARUBINONE 691200 Y 1.01 1.01 1.01 4 8.05410379464286 4 6.714875 5.50761754940548 5.50761754940548 Yes 7.15490195998574 1.2191977637817 1.20725745059452 C27H36O11 CC[C@@](C)(OC(=O)C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=CC(=O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O MYXSXBKEINPXNR-WDXFVRNHSA-N 2'-(S)-Acetylglaucarubinone 691201 Y 1.01 1.01 0.76 4 5.8134375 4 5.8134375 5.39109839626623 5.39109839626623 Yes 5.89951486805194 1.07834008446707 0.42233910373377 C27H38O11 CC[C@](C)(OC(=O)C)C(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@]24[C@@H](C[C@H]5C(=C[C@H](O)[C@@H](O)[C@]5(C)[C@@H]34)C)OC1=O DOBUSWRCXDWEOI-PZVJMJLASA-N 2'-(R)-O-acetylglaucarubin 699857 Y 0.959152542372881 1.01 0.264237288135593 59 4.92978125 59 4.92978125 5.97628787044902 5.97628787044902 Yes 6.49080614055611 0.824890192183732 -1.04650662044902 C40H46N4O10 COc1cc(\C=C\C(=O)N2CCN(CC2)C(=O)c3cc(OC)c(OC)c(OC)c3)ccc1OCCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC PJJRQEJQCFPFNT-LNMUWQJVSA-N 7-Methoxy-8-{3-[2-methoxy-4-(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazino]-1-propenylphenoxy]propoxy}-(11aS)1,2,3,11a-tetra-hydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one 699858 Y 1.01 1.01 0.464545454545455 11 4.93015178571429 11 4.93015178571429 5.35492122824317 5.35492122824317 Yes 6.86505767759451 0.920676808411571 -0.424769442528881 C41H48N4O10 COc1cc(\C=C\C(=O)N2CCN(CC2)C(=O)c3cc(OC)c(OC)c(OC)c3)ccc1OCCCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC BEFIJKZMEPYQJH-XUGYDQOISA-N 7-Methoxy-8-{4-[2-methoxy-4-(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazino]-1-propenylphenoxy]butyloxy}-(11aS)1,2,3,11a-tetra-hydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one 699861 N, Y 0.816451612903226 0.364838709677419 0.171290322580645 31 6.52153125 31 6.50449177631579 6.65376066046953 6.87418956907704 Yes 6.87418956907704 0.946219435899134 -0.369697792761251 C31H37N3O7 COc1cc(\C=C\C(=O)N2CCOCC2)ccc1OCCCCOc3cc4N=C[C@@H]5CCCN5C(=O)c4cc3OC WWZTYCLQUMLFFZ-LBQODKDLSA-N 7-Methoxy-8-{4-[2-methoxy-4-[(E)-3-morpholino-3-oxo-1-propenyl]phenoxy]butyloxy}-(11aS)1,2,3,11a-tetra-hydro-5Hpyrrolo[2,1-c][1,4]benzodiazepin-5-one 699862 Y 0.646363636363636 1.01 0.464545454545455 11 5.45410795454546 11 5.3889375 5.69768401930647 5.69768401930647 Yes 6.91298698472328 0.945811926695077 -0.30874651930647 C32H39N3O7 COc1cc(\C=C\C(=O)N2CCOCC2)ccc1OCCCCCOc3cc4N=C[C@@H]5CCCN5C(=O)c4cc3OC YHZKMDXZMQMSTP-LJTKGQTQSA-N 7-Methoxy-8-{5-[2-methoxy-4-[(E)-3-morpholino-3-oxo-1-propenyl]phenoxy]pentyloxy}-(11aS)1,2,3,11a-tetra-hydro-5Hpyrrolo[2,1-c][1,4]benzodiazepin-5-one 699863 N, Y 0.646363636363636 0.828181818181818 0.464545454545455 11 5.64954545454546 11 5.584375 4.41334754490352 4.41334754490352 Yes 6.91902672498135 1.26533769280164 1.17102745509648 C33H41N3O7 COc1cc(\C=C\C(=O)N2CCOCC2)ccc1OCCCCCCOc3cc4N=C[C@@H]5CCCN5C(=O)c4cc3OC CHAKVTJLSBQJOE-DWOOMVRVSA-N 7-Methoxy-8-{6-[2-methoxy-4-[(E)-3-morpholino-3-oxo-1-propenyl]phenoxy]hexyloxy}-(11aS)1,2,3,11a-tetra-hydro-5Hpyrrolo[2,1-c][1,4]benzodiazepin-5-one 699864 N, Y 0.646363636363636 0.737272727272727 0.464545454545455 11 6.95032741703019 11 5.87744226190476 6.50953276607257 6.50953276607257 Yes 6.91315424638965 0.902897715261187 -0.63209050416781 C56H62N6O12 COc1cc(\C=C\C(=O)N2CCN(CC2)C(=O)\C=C\c3ccc(OCCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)c(OC)c3)ccc1OCCCOc7cc8N=C[C@@H]9CCCN9C(=O)c8cc7OC ZOUPVYCBFOUFJR-LGLWUGGOSA-N (2E,20E)-1,10-(Piperazine-1,4-diyl)bis(4-propoxy-3-methoxyphenyl)prop-2-en-1-one dioxy]-bis[(11aS)-7-methoxy-1,2,3,11atetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one] 699865 N, Y 0.816451612903226 0.880967741935484 0.171290322580645 31 6.24721139661072 31 5.81511367481203 6.60667748005819 6.91862291557523 Yes 6.91862291557523 0.840501606428214 -1.1035092407632 C58H66N6O12 COc1cc(\C=C\C(=O)N2CCN(CC2)C(=O)\C=C\c3ccc(OCCCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)c(OC)c3)ccc1OCCCCOc7cc8N=C[C@@H]9CCCN9C(=O)c8cc7OC JMWPJKGTEYZGHI-XHKDHPITSA-N (2E,2'E)-1,1'-(Piperazine-1,4-diyl)bis(4-butyloxy-3-methoxyphenyl-)prop-2-en-1-one dioxy]-bis[(11aS)-7-methoxy-1,2,3,11atetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one] 699867 N, Y 0.646363636363636 0.464545454545455 0.464545454545455 11 8.18733469943375 11 8.66347767857143 6.33876599939783 6.33876599939783 Yes 6.78298273180021 1.36674514872365 2.3247116791736 C62H74N6O12 COc1cc(\C=C\C(=O)N2CCN(CC2)C(=O)\C=C\c3ccc(OCCCCCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)c(OC)c3)ccc1OCCCCCCOc7cc8N=C[C@@H]9CCCN9C(=O)c8cc7OC BNSCBEXKCFXQDC-OUMLPSDGSA-N (2E,2'E)-1,1'-(Piperazine-1,4-diyl)bis(4-hexyloxy-3-methoxyphenyl-)prop-2-en-1-one dioxy]bis[(11aS)-7-methoxy-1,2,3,11atetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine5-one] 700105 N, Y 0.867142857142857 0.724285714285714 0.581428571428571 7 6.1669375 7 6.1669375 3.43396244878622 3.43396244878622 Yes 1.79586631827607 2.73297505121378 C50H83NO23 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](CC=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.OC(C(O)C(=O)O)C(=O)O ICVKYYINQHWDLM-IAGPQMRQSA-N SID144206923, TYLOSIN TARTRATE, Tylocin tartarate TYLOCIN TARTARATE 700753 Y 0.646363636363636 1.01 0.464545454545455 11 7.38079261363636 11 7.90215625 4.92001486248284 4.92001486248284 Yes 6.95350734665774 1.60612446727696 2.98214138751716 C30H35N3O7 COc1cc(\C=C\C(=O)N2CCOCC2)ccc1OCCCOc3cc4N=C[C@@H]5CCCN5C(=O)c4cc3OC BUYMMCFLWMQQRK-GLJAUCNMSA-N 7-Methoxy-8-{3-[2-methoxy-4-[(E)-3-morpholino-3-oxo-1-propenyl]phenoxy]propoxy}-(11aS)1,2,3,11a-tetra-hydro-5Hpyrrolo[2,1-c][1,4]benzodiazepin-5-one 702192 N, Y 0.779230769230769 0.356153846153846 0.202307692307692 26 5.34366998626374 26 5.41996123120301 7.28454472004592 7.9025 Yes 7.9025 0.68585399951952 -2.48253876879699 C21H19N5O4S COc1cc(cc(OC)c1OC)C(=O)c2ccc(cc2n3cncn3)c4csc(N)n4 OJZSPKKXYGZDRQ-UHFFFAOYSA-N (4-(2-Aminothiazol-4-yl)-2-(1H-1,2,4-triazol-1-yl)phenyl)-(3,4,5-trimethoxyphenyl)methanone, (4-(2-aminothiazol-4-yl)-2-(1H-1,2,4-triazol-1-yl)phenyl)(3,4,5-trimethoxyphenyl)methanone 702936 N, Y 1.01 0.51 0.843333333333333 6 5.165375 6 5.165375 4.66188525084083 4.66188525084083 Yes 4.27666666666667 1.10800131750741 0.50348974915917 C42H38N2O10 O[C@@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3OC\C=C/CCC(=O)OCc4cccc5C(=O)N6C[C@H](C[C@@H]6[C@@H](OC(=O)c7ccccc7)c45)OC1=O KLEWELLLRCBBSP-IMTJWRKISA-N (3S,6R,7S,16Z,29S,30R)-7-benzamido-6-hydroxy-5,20,31-trioxo-4,14,21-trioxa-1-azapentacyclo[25.3.1.1^{3,30}.0^{8,13}.0^{23,28}]dotriaconta-8,10,12,16,23,25,27-heptaen-29-yl benzoate 702952 Y 0.51 1.01 0.51 4 4.50383928571429 4 4.98575 3.06424836599976 2.952 Yes 1.68893970189702 2.03375 C32H33N5O10 OCC1=Nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c3cc2C(=O)N1 NVHRBQOZEMFKLD-QRKINALSSA-N 2(R)-[4(S)-carboxy-4-[4-[N-(2-hydroxymethyl-4-oxo-4,6,7,8-tetrahydro-3H-cyclopenta[g]quinazolin-6-yl)-N-(2-propynyl)amino]-benzamido]butyramido]pentanedioic acid 703177 Y 0.51 1.01 1.01 2 6.29042410714285 2 6.29042410714285 5.21352452373764 5.21352452373764 Yes 1.20655884104927 1.07689958340521 C56H81N3O3S CCCCCCCCCCn1cc([C+](c2cn(CCCCCCCCCC)c3ccccc23)c4cn(CCCCCCCCCC)c5ccccc45)c6ccccc16.CS(=O)(=O)[O-] COKXMPQMXRZHOI-UHFFFAOYSA-M tris(1-decyl-1H-indol-3-yl)methylium methanesulfonate 703310 Y 1.01 1.01 0.885 8 6.31131067708333 8 5.74641180555555 5.42062983803362 5.42062983803362 Yes 7.29789543786862 1.06010039003883 0.325781967521933 C24H29NO8S COc1cc2CC[C@H](N)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC.OC(=O)CCC(=O)O JFOHZTAXFBPALY-UQKRIMTDSA-N (10S)-3,4,5-trimethoxy-14-(methylsulfanyl)-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-aminium; 3-carboxypropanoate 703888 Y 0.51 1.01 0.76 4 6.17392857142857 4 5.89789732142857 5.05097509580868 5.05097509580868 Yes 1.16767499533361 0.84692222561989 C26H28N2O8 CC(=C[C@@H]1NC(=O)OC\C=C/c2cccc(c2)C(=O)O[C@H]3C=CC(=O)N4C[C@H](C[C@H]34)OC(=O)[C@@H]1O)C DKLRVWDJSWLJNU-MTFWEQKISA-N (4S,9R,11S,14R,15S,20Z)-14-hydroxy-15-(2-methylprop-1-en-1-yl)-3,12,18-trioxa-8,16-diazatetracyclo[20.3.1.1^{8,11}.0^{4,9}]heptacosa-1(26),5,20,22,24-pentaene-2,7,13,17-tetrone 703911 N, Y 0.343333333333333 0.843333333333333 0.343333333333333 6 5.5406875 6 5.71981696428571 5.12859224885162 5.12859224885162 Yes 1.11528011718352 0.59122471543409 C24H24ClN3O5 COc1cc2cc([nH]c2c(OC)c1OC)C(=O)Nc3cc(O)c4ncc(C)cc4c3CCCl VKXNGXPENZNMFK-UHFFFAOYSA-N N-(5-(2-chloroethyl)-8-hydroxy-3-methylquinolin-6-yl)-5,6,7-trimethoxy-1H-indole-2-carboxamide 1548529 N, Y 0.0706060606060606 0.373636363636364 0.797878787878788 33 7.19060957792208 33 6.86627771577381 4.26339010434654 4.23180733980446 Yes 1.62254024449305 2.63447037596935 C40H45Cl2N3O6 Cl.Cl.Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)c7[nH]c8[C@@H]9Oc%10c(O)ccc%11C[C@H]%12N(CC%13CC%13)CC[C@@]9(c%10%11)[C@@]%12(O)Cc8c7C[C@@]36O JOJPJLHRMGPDPV-LZQROVCBSA-N SID50106637, nor-Binaltorphimine dihydrochloride 704793 N, Y 1.01 0.61 0.21 5 5.63400714285714 5 5.64630357142857 7.31209731187002 7.53982830537615 Yes 0.748863680012788 -1.89352473394758 C31H39N9O3 CN1CCN(CC1)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5C6CCC5COC6)N7CCOCC7)cc2 VKMJNPLKASJKMJ-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea 704794 N, Y 1.01 0.61 0.21 5 5.31589107142857 5 6.12665178571429 6.34673275085065 6.14949811055044 Yes 0.99628484724681 -0.0228463248361503 C30H38N8O4 CN(C)CCOc1ccc(NC(=O)Nc2ccc(cc2)c3nc(nc(n3)N4C5CCC4COC5)N6CCOCC6)cc1 WOQDAYPPCSYMGN-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(2-(dimethylamino)ethoxy)phenyl)urea 704795 N, Y 1.01 0.21 0.21 5 4.97458214285714 5 5.20855357142857 6.64785290142091 6.654169091444 Yes 0.782750408030025 -1.44561552001543 C32H41N9O3 CN1CCN(Cc2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5C6CCC5COC6)N7CCOCC7)cc2)CC1 MEENXBJHESDXRJ-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-((4-methylpiperazin-1-yl)methyl)phenyl)urea 704796 Y 1.01 1.01 0.21 5 5.63400714285714 5 5.64630357142857 7.5939568818352 7.6432990910071 Yes 0.738725974765512 -1.99699551957853 C30H31N9O3 O=C(Nc1ccc(cc1)c2nc(nc(n2)N3C4CCC3COC4)N5CCOCC5)Nc6ccc(nc6)c7cccnc7 VXHZLQYXNABHFH-UHFFFAOYSA-N 1-(2,3'-bipyridin-5-yl)-3-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)urea 705114 N, Y 0.0671428571428571 0.295714285714286 0.0385714285714286 35 4.01788616335082 35 5.53676965070499 4.59653865560976 4.59653865560976 No 1.20455196084291 0.940230995095229 C17H12O2Te CC1=C([Te]c2ccccc2)C(=O)c3ccccc3C1=O BKVMNWGUHUWTBP-UHFFFAOYSA-N 2-(phenyltellanyl)-3-methylnaphthoquinone, 2-methyl-3-(phenyltellanyl)naphthalene-1,4-dione 705179 Y 0.76 1.01 0.76 4 7.07908799691752 4 7.07908799691752 6.28504202998022 6.28504202998022 Yes 1.12633900666847 0.794045966937297 C36H42BN3O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc3ccc4ccccc4c3)C(C)C)B(O)O)cc1 XKEALCHWPATNAU-HSRBSRBISA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(2-(naphthalen-2-yl)acetamido)propanamido)-3-methylbutanamido)ethylboronic acid 705180 Y 0.76 1.01 0.76 4 7.2676308273602 4 7.2676308273602 6.46958887610301 6.46958887610301 Yes 1.12335280750295 0.798041951257185 C38H44BN3O8 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc3cccc(Oc4ccccc4)c3)C(C)C)B(O)O)cc1 FZJJFNFRWATQJV-IUKTVIPNSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(2-(3-phenoxyphenyl)acetamido)propanamido)-3-methylbutanamido)ethylboronic acid 705181 Y 0.76 1.01 0.76 4 7.528310546875 4 7.528310546875 6.80559968295816 6.80559968295816 Yes 1.10619356083 0.72271086391684 C34H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3nccc4ccccc34)C(C)C)B(O)O)cc1 ZOWPUUGVAIZMSR-DTXPUJKBSA-N (R)-1-((S)-2-((S)-2-(isoquinoline-1-carboxamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705182 Y 0.76 1.01 0.76 4 6.50222080941752 4 6.50222080941752 6.08785108980284 6.08785108980284 Yes 1.06806502220607 0.414369719614677 C34H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cc4ccccc4cn3)C(C)C)B(O)O)cc1 IJJFQQKYBWPFPL-CHQNGUEUSA-N (R)-1-((S)-2-((S)-2-(isoquinoline-3-carboxamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705183 Y 0.76 1.01 0.76 4 7.45679865539966 4 7.45679865539966 6.61674518877443 6.61674518877443 Yes 1.12695871499637 0.840053466625229 C34H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccc4cnccc4c3)C(C)C)B(O)O)cc1 LEISFFKCLBZECL-CHQNGUEUSA-N (R)-1-((S)-2-((S)-2-(isoquinoline-6-carboxamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705184 N, Y 0.76 0.76 0.76 4 6.52805636160714 4 6.52805636160714 6.46342954795258 6.46342954795258 Yes 1.0099988424373 0.064626813654562 C35H41BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc3ccc4ccccc4n3)C(C)C)B(O)O)cc1 AESOBZLYZQYCEC-PHDGFQFKSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(2-(quinolin-2-yl)acetamido)propanamido)-3-methylbutanamido)ethylboronic acid 705185 Y 0.76 1.01 0.76 4 7.528310546875 4 7.528310546875 6.71121974875865 6.71121974875865 Yes 1.12174996926117 0.81709079811635 C34H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cnc4ccccc4c3)C(C)C)B(O)O)cc1 RPXSVCOUJOSTTC-CHQNGUEUSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(quinoline-3-carboxamido)propanamido)-3-methylbutanamido)ethylboronic acid 705186 Y 0.76 1.01 0.76 4 6.6149375 4 6.6149375 6.70982743041845 6.70982743041845 Yes 0.985858066932053 -0.0948899304184501 C34H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccnc4ccccc34)C(C)C)B(O)O)cc1 VTRWZECUHNVFCT-CHQNGUEUSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(quinoline-4-carboxamido)propanamido)-3-methylbutanamido)ethylboronic acid 705187 Y 0.76 1.01 0.76 4 7.1918046875 4 7.1918046875 6.51740691410726 6.51740691410726 Yes 1.10347639517996 0.674397773392739 C34H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cccc4cccnc34)C(C)C)B(O)O)cc1 OVYTXDZNEIRLAO-DTXPUJKBSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(quinoline-8-carboxamido)propanamido)-3-methylbutanamido)ethylboronic acid 705188 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 7.00276575639424 7.00276575639424 Yes 1.07406749590179 0.518677323962902 C29H36BN5O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cnccn3)C(C)C)B(O)O)cc1 FVOYJIWKHHPUKB-RNXOBYDBSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(pyrazine-2-carboxamido)propanamido)-3-methylbutanamido)ethylboronic acid 705189 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 7.06140447444401 7.06140447444401 Yes 1.06514831540638 0.460038605913132 C30H37BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccccn3)C(C)C)B(O)O)cc1 PJXQOPMMDSXMMZ-QKDODKLFSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(picolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705190 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 6.89039818042016 6.89039818042016 Yes 1.09158322689248 0.631044899936982 C30H37BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cccnc3)C(C)C)B(O)O)cc1 KQNSSXZMJDCSLQ-QKDODKLFSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(nicotinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705191 Y 0.76 1.01 0.76 4 7.14598324275362 4 7.14598324275362 6.60492480537721 6.60492480537721 Yes 1.08191742575721 0.541058437376413 C30H37BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccncc3)C(C)C)B(O)O)cc1 PJOYUXJMCZDBSC-QKDODKLFSA-N (R)-1-((S)-2-((S)-2-(isonicotinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705192 Y 0.76 1.01 0.76 4 7.5763828125 4 7.5763828125 7.03321363207217 7.03321363207217 Yes 1.07722915993209 0.54316918042783 C31H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ncccc3C)C(C)C)B(O)O)cc1 XFXNQFXIWLUTSA-QKDODKLFSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(3-methylpicolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705193 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 7.04116697773128 7.04116697773128 Yes 1.06820973059506 0.480276102625862 C31H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cc(C)ccn3)C(C)C)B(O)O)cc1 HPQRFMKFLYNHGK-KCHLEUMXSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(4-methylpicolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705194 Y 0.76 1.01 0.76 4 7.13686495535714 4 7.13686495535714 6.77072031331518 6.77072031331518 Yes 1.05407764980661 0.366144642041962 C31H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccc(C)cn3)C(C)C)B(O)O)cc1 VHXSKKSCSHWGCY-KCHLEUMXSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(5-methylpicolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705195 Y 0.76 1.01 0.76 4 7.1918046875 4 7.1918046875 7.03321363207217 7.03321363207217 Yes 1.02254887505544 0.15859105542783 C31H39BN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cccc(C)n3)C(C)C)B(O)O)cc1 IQNLNNFLINOZTN-KCHLEUMXSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(6-methylpicolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705196 Y 0.76 1.01 0.76 4 7.9000241524212 4 7.9000241524212 6.86043483706548 6.86043483706548 Yes 1.1515340266391 1.03958931535572 C30H36BFN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ncccc3F)C(C)C)B(O)O)cc1 CVUOJMINTJSWAJ-GSDHBNRESA-N (R)-1-((S)-2-((S)-2-(3-fluoropicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705197 Y 0.76 1.01 0.76 4 7.1918046875 4 7.1918046875 6.76276696765608 6.76276696765608 Yes 1.06344115092178 0.42903771984392 C30H36BFN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccc(F)cn3)C(C)C)B(O)O)cc1 SBTIEHVCHFSCCV-QKDODKLFSA-N (R)-1-((S)-2-((S)-2-(5-fluoropicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705198 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 7.04116697773128 7.04116697773128 Yes 1.06820973059506 0.480276102625862 C30H36BFN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cccc(F)n3)C(C)C)B(O)O)cc1 VIRIPYTWNAKECZ-KLJDGLGGSA-N (R)-1-((S)-2-((S)-2-(6-fluoropicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705199 Y 0.76 1.01 0.76 4 7.95496388456406 4 7.95496388456406 6.37221147023123 6.37221147023123 Yes 1.24838353556327 1.58275241433283 C30H36BClN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ncccc3Cl)C(C)C)B(O)O)cc1 YWJYDEHLDSJPBD-GSDHBNRESA-N (R)-1-((S)-2-((S)-2-(3-chloropicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705200 Y 0.76 1.01 0.76 4 7.1918046875 4 7.1918046875 6.57604563215704 6.57604563215704 Yes 1.09363667617084 0.615759055342959 C30H36BClN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cc(Cl)ccn3)C(C)C)B(O)O)cc1 HLVJJBDPVMKEQU-QKDODKLFSA-N (R)-1-((S)-2-((S)-2-(4-chloropicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705201 Y 0.76 1.01 0.76 4 6.8072265625 4 6.8072265625 6.24696024969117 6.24696024969117 Yes 1.08968622984859 0.56026631280883 C30H36BClN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccc(Cl)cn3)C(C)C)B(O)O)cc1 LMRDJFRRDKAACT-QKDODKLFSA-N (R)-1-((S)-2-((S)-2-(5-chloropicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705202 Y 0.76 1.01 0.76 4 7.47337081473214 4 7.47337081473214 6.52014268339349 6.52014268339349 Yes 1.14619743426267 0.953228131338652 C30H36BClN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cccc(Cl)n3)C(C)C)B(O)O)cc1 KVXMDTOBIXAHOC-KLJDGLGGSA-N (R)-1-((S)-2-((S)-2-(6-chloropicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705203 Y 0.76 1.01 0.76 4 7.143732421875 4 7.143732421875 6.76276696765608 6.76276696765608 Yes 1.05633277858618 0.38096545421892 C30H35BCl2N4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3nc(Cl)ccc3Cl)C(C)C)B(O)O)cc1 HATSFJFXRDFWFD-GNKBHMEESA-N (R)-1-((S)-2-((S)-2-(3,6-dichloropicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705204 Y 0.76 1.01 0.76 4 7.1918046875 4 7.1918046875 6.97457491402239 6.97457491402239 Yes 1.0311459517111 0.21722977347761 C30H36BBrN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ncccc3Br)C(C)C)B(O)O)cc1 KDBALBHFZYMSLS-GSDHBNRESA-N (R)-1-((S)-2-((S)-2-(3-bromopicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705205 Y 0.76 1.01 0.76 4 6.8072265625 4 6.8072265625 6.51740691410726 6.51740691410726 Yes 1.04446855201958 0.289819648392739 C30H36BBrN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cc(Br)ccn3)C(C)C)B(O)O)cc1 WHDFPYKVGAZNAB-QKDODKLFSA-N (R)-1-((S)-2-((S)-2-(4-bromopicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705206 Y 0.76 1.01 0.76 4 7.1918046875 4 7.1918046875 6.57604563215704 6.57604563215704 Yes 1.09363667617084 0.615759055342959 C30H36BBrN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccc(Br)cn3)C(C)C)B(O)O)cc1 YEWQUGQNUPOVSS-QKDODKLFSA-N (R)-1-((S)-2-((S)-2-(5-bromopicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705207 Y 0.76 1.01 0.76 4 7.1918046875 4 7.1918046875 6.57604563215704 6.57604563215704 Yes 1.09363667617084 0.615759055342959 C30H36BBrN4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cccc(Br)n3)C(C)C)B(O)O)cc1 CSTVYVWWPRCNQF-KLJDGLGGSA-N (R)-1-((S)-2-((S)-2-(6-bromopicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705208 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 6.85444564223224 6.85444564223224 Yes 1.09730873551835 0.666997438124902 C31H36BF3N4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cc(ccn3)C(F)(F)F)C(C)C)B(O)O)cc1 IRRAPYHVEQLYJY-QKDODKLFSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(4-(trifluoromethyl)picolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705209 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 6.85444564223224 6.85444564223224 Yes 1.09730873551835 0.666997438124902 C31H36BF3N4O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccc(cn3)C(F)(F)F)C(C)C)B(O)O)cc1 WYFHXKDPNSXNPF-QKDODKLFSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(5-(trifluoromethyl)picolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705210 N, Y 0.76 0.76 0.76 4 7.52144308035714 4 7.52144308035714 6.80271005814647 6.80271005814647 Yes 1.10565392557779 0.718733022210672 C30H37BN4O8 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ncccc3O)C(C)C)B(O)O)cc1 VYZNGTJYJWZFID-RNXOBYDBSA-N (R)-1-((S)-2-((S)-2-(3-hydroxypicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705211 Y 0.76 1.01 0.76 4 7.40872638977466 4 7.40872638977466 6.32849091718732 6.32849091718732 Yes 1.17069400694778 1.08023547258734 C30H37BN4O8 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cccc(O)n3)C(C)C)B(O)O)cc1 WJWGBUDEULNEEU-KLJDGLGGSA-N (R)-1-((S)-2-((S)-2-(6-hydroxypicolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 705212 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 6.91308436028202 6.91308436028202 Yes 1.08800105544355 0.608358720075122 C31H39BN4O8 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ncccc3OC)C(C)C)B(O)O)cc1 VJAPRHVIOGUIQM-URORMMCBSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(3-methoxypicolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705213 Y 0.76 1.01 0.76 4 7.1918046875 4 7.1918046875 6.7041282496063 6.7041282496063 Yes 1.07274270714054 0.4876764378937 C31H39BN4O8 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cc(OC)ccn3)C(C)C)B(O)O)cc1 LSWBPRGCXDBPPL-KCHLEUMXSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(4-methoxypicolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705214 Y 0.76 1.01 0.76 4 7.1918046875 4 7.1918046875 6.76276696765608 6.76276696765608 Yes 1.06344115092178 0.42903771984392 C31H39BN4O8 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccc(OC)cn3)C(C)C)B(O)O)cc1 CQFKKTRZBJGSHV-KCHLEUMXSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(5-methoxypicolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705215 Y 0.76 1.01 0.76 4 7.5763828125 4 7.5763828125 6.90513101462291 6.90513101462291 Yes 1.09721058100934 0.67125179787709 C31H39BN4O8 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cccc(OC)n3)C(C)C)B(O)O)cc1 HEXMAVBGSNNTTI-NSVAZKTRSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(6-methoxypicolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705216 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 6.85444564223224 6.85444564223224 Yes 1.09730873551835 0.666997438124902 C30H36BN5O9 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cc(ccn3)[N+](=O)[O-])C(C)C)B(O)O)cc1 CLBWBCJHOAKWDK-QKDODKLFSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(4-nitropicolinamido)propanamido)-3-methylbutanamido)ethylboronic acid 705217 Y 0.76 1.01 0.76 4 7.13686495535714 4 7.13686495535714 6.58399897781614 6.58399897781614 Yes 1.08397115178842 0.552865977541002 C32H42BN5O7 COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3cc(ccn3)N(C)C)C(C)C)B(O)O)cc1 DMPWOLOWXRDNBQ-AWCRTANDSA-N (R)-1-((S)-2-((S)-2-(4-(dimethylamino)picolinamido)-3-(4-methoxyphenyl)propanamido)-3-methylbutanamido)-2-(4-methoxyphenyl)ethylboronic acid 707050 N, Y 0.76 0.76 0.76 4 7.52144308035714 4 7.52144308035714 7.06140447444401 7.06140447444401 Yes 1.06514831540638 0.460038605913132 C27H31BN4O7 COc1ccc(C[C@H](NC(=O)CNC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccccn3)B(O)O)cc1 PCAFAFPKXPFYBP-ZEQRLZLVSA-N (R)-2-(4-methoxyphenyl)-1-(2-((S)-3-(4-methoxyphenyl)-2-(picolinamido)propanamido)acetamido)ethylboronic acid 707073 N, Y 1.01 0.61 0.21 5 4.59862589285714 5 5.23206398809524 6.29848224533187 6.42129291442654 Yes 0.814799146810529 -1.1892289263313 C28H33N7O5 COc1ccc(NC(=O)Nc2ccc(cc2)c3nc(nc(n3)N4C5CCC4COC5)N6CCOCC6)cc1OC JZFIPMXPLAGXPO-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(3,4-dimethoxyphenyl)urea 707168 Y 0.76 1.01 0.76 4 7.52144308035714 4 7.52144308035714 6.91308436028202 6.91308436028202 Yes 1.08800105544355 0.608358720075122 C28H33BN4O7 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c3ccccn3)B(O)O)cc1 XTYBYQBTYKAPND-WDNCENIBSA-N (R)-2-(4-methoxyphenyl)-1-((S)-2-((S)-3-(4-methoxyphenyl)-2-(picolinamido)propanamido)propanamido)ethylboronic acid 707190 N, Y 0.41 0.61 0.21 5 7.57397678571429 5 6.71128571428572 4.98343472200937 5.19034722222222 Yes 1.29303212809187 1.5209384920635 C27H31N7O4 OCc1ccc(NC(=O)Nc2ccc(cc2)c3nc(nc(n3)N4C5CCC4COC5)N6CCOCC6)cc1 OSEKXTTWKHKJPC-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(hydroxymethyl)phenyl)urea 707305 N, Y 0.41 0.61 0.21 5 6.12443214285714 5 6.3856369047619 6.39323321990316 6.57841795135692 Yes 0.970694922697143 -0.192781046595018 C28H33N7O4 OCCc1ccc(NC(=O)Nc2ccc(cc2)c3nc(nc(n3)N4C5CCC4COC5)N6CCOCC6)cc1 DKGVKKQXPOIZMD-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(2-hydroxyethyl)phenyl)urea 707527 N, Y 0.41 0.81 0.21 5 5.11653660714286 5 5.47457142857143 5.63661479011878 5.74116246526712 Yes 0.953564972545454 -0.26659103669569 C25H28N8O3 O=C(Nc1ccc(cc1)c2nc(nc(n2)N3C4CCC3COC4)N5CCOCC5)Nc6cccnc6 LRPUTZBETOGWIQ-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-3-yl)urea 707528 N, Y 0.202307692307692 0.663846153846154 0.0484615384615385 26 5.86419769917582 26 5.96105535714286 5.89245871688579 5.8719486626263 No 1.01517497846732 0.0891066945165591 C25H28N8O3 O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(nc(n3)N4C5CCC4COC5)N6CCOCC6 WXUUCRLKXQMWRY-UHFFFAOYSA-N 1-(4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea, PKI-179 PKI-179 707671 N, Y 0.135 0.135 0.26 8 6.81117578125 8 6.55251041666667 3.90193923170471 3.6676251550945 Yes 1.7865812725068 2.88488526157217 C28H40N2 CCCCCCCCn1cc(CN(CC)CC)c2cc(ccc12)c3cccc(C)c3 CKEAIXVVMPJFFT-UHFFFAOYSA-N N-Ethyl-N-{[1-octyl-5-(m-tolyl)-1H-indol-3-yl]methyl}ethanamine, N-ethyl-N-((1-octyl-5-m-tolyl-1H-indol-3-yl)methyl)ethanamine 707757 N, Y 1.01 0.81 0.21 5 6.70538080357143 5 6.28155580357143 4.7107986859001 4.78280665006693 Yes 1.31336185281158 1.4987491535045 C25H28N8O4 O[C@H]1CC2COCC1N2c3nc(nc(n3)c4ccc(NC(=O)Nc5ccncc5)cc4)N6CCOCC6 KXIQRMIPXPVUID-CBNMVNINSA-N 1-(4-(4-((6S)-6-hydroxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea 707962 N, Y 0.0889473684210526 0.167894736842105 0.0363157894736842 38 3.88045372792163 38 5.09102896482543 4.45866601818917 4.45866601818917 No 1.14182783461612 0.632362946636261 C22H14O2Te2 O=C1C(=C([Te]c2ccccc2)C(=O)c3ccccc13)[Te]c4ccccc4 GBWAOSVDDOPJTI-UHFFFAOYSA-N 2,3-bis(phenyltellanyl)naphthalene-1,4-dione, 2,3-bis(phenyltellanyl)naphthoquinone 708458 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 5.70142559523809 3 5.70142559523809 4.32444082026664 4.32444082026664 Yes 1.31841915109999 1.37698477497145 C46H56N4O8 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 FFRFGVHNKJYNOV-BWSPKYGDSA-N methyl (1R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 708461 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 5.47430803571429 3 5.47430803571429 3.45865063821011 3.45865063821011 Yes 1.58278722205586 2.01565739750418 C45H55N5O7 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)N)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 MVSJGAXWYHBIQV-DAIMWMSVSA-N methyl (1R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15R)-13-carbamoyl-17-ethyl-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 708464 Y 0.676666666666667 1.01 0.343333333333333 3 6.51610416666667 3 6.51610416666667 7.34353642361746 7.34353642361746 Yes 0.887325096626511 -0.82743225695079 C47H60N4O9 CCOC(=O)[C@@]1(C[C@H]2CN(CCc3c1[nH]c4ccccc34)C[C@](O)(CC)C2)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC HMEMBRQBAOZYQV-MJRWHEMDSA-N methyl (1R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15R,17S)-13-(ethoxycarbonyl)-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 708465 Y 0.676666666666667 1.01 0.343333333333333 3 5.50191220238095 3 5.50191220238095 6.95128595245245 6.95128595245245 Yes 0.791495593767056 -1.4493737500715 C45H55N5O7 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C#N)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 NAZFBTYYACZSCP-ZASSUJPYSA-N methyl (1R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15R,17S)-13-cyano-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 708466 Y 0.676666666666667 1.01 0.343333333333333 3 5.73063392857143 3 5.73063392857143 5.7040473816915 5.7040473816915 Yes 1.00466099685028 0.0265865468799298 C45H57N5O8 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)N)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 HIFRVKHDTNOGBG-QMWINSBPSA-N methyl (1R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15R,17S)-13-carbamoyl-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 708467 Y 0.676666666666667 1.01 0.343333333333333 3 5.49541071428571 3 5.49541071428571 5.44380127061785 5.44380127061785 Yes 1.00948040552957 0.0516094436678607 C46H60N4O8 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](CCO)(C2)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 YDUYENSCCLYVOA-IJAIWTIDSA-N methyl (1R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(2-hydroxyethyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 708475 N, Y 0.51 0.35375 0.10375 32 6.28540625 32 6.28540625 4.22877585849496 4.22877585849496 Yes 1.4863417831365 2.05663039150504 C46H72N12O4 CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCN(C)CC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCN(C)CC8)C(=O)c2c7c35)CC1 KISMKSDSZPCOMD-UHFFFAOYSA-N 1,1'-(3,3'-(2,7-bis(3-(4-methylpiperazin-1-ium-1-yl)propyl)-1,3,6,8-tetraoxo-1,2,3,6,7,8-hexahydrobenzo[lmn][3,8]phenanthroline-4,9-diyl)bis(azanediyl)bis(propane-3,1-diyl))bis(4-methylpiperazin-1-ium), 2,7-bis(3-(4-methylpiperazin-1-yl)propyl)-4,9-bis(3-(4-methylpiperazin-1-yl)propylamino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 708476 N, Y 0.555454545454546 0.828181818181818 0.191818181818182 11 7.09903125 11 7.09903125 6.35270738460695 6.35270738460695 Yes 6.865 1.11748122811409 0.74632386539305 C50H80N12O4 CN1CCN(CCCCNc2cc3C(=O)N(CCCCN4CCN(C)CC4)C(=O)c5c(NCCCCN6CCN(C)CC6)cc7C(=O)N(CCCCN8CCN(C)CC8)C(=O)c2c7c35)CC1 ZQKCDGPBUJAXIX-UHFFFAOYSA-N 2,7-bis(4-(4-methylpiperazin-1-yl)butyl)-4,9-bis(4-(4-methylpiperazin-1-yl)butylamino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 708477 N, Y 0.438571428571429 0.652857142857143 0.152857142857143 14 6.53861160714286 14 6.06828125 6.64006458606242 6.64006458606242 Yes 6.62333333333333 0.913888889384811 -0.57178333606242 C54H88N12O4 CN1CCN(CCCCCNc2cc3C(=O)N(CCCCCN4CCN(C)CC4)C(=O)c5c(NCCCCCN6CCN(C)CC6)cc7C(=O)N(CCCCCN8CCN(C)CC8)C(=O)c2c7c35)CC1 HWFZEQUVQAAJSH-UHFFFAOYSA-N 2,7-bis(5-(4-methylpiperazin-1-yl)pentyl)-4,9-bis(5-(4-methylpiperazin-1-yl)pentylamino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 708638 N, Y 0.51 0.51 1.01 2 5.618078125 2 5.618078125 5.39003283919159 5.39003283919159 Yes 1.04230870063541 0.228045285808411 C30H36O12 COc1cc(cc(OC)c1OC)[C@H]2C3COC[C@@H]3[C@H](O[C@@H]4O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 HTNWIMLUZRMVQR-UOHNBBBVSA-N (1S,4R,4aS,5R,7R,8aR)-2-Methyl-6-[(5S,5aR,9R)-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yloxy]-hexahydro-pyrano[3,2-d][1,3]dioxine-7,8-diol 709097 N, Y 1.01 0.76 0.26 4 6.30486458333333 4 6.30486458333333 3.70487088961067 3.70487088961067 Yes 1.70177713912073 2.59999369372266 C26H24BrFO10 C[C@@H]1O[C@@H](O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CBr)[C@H](F)[C@H](O)[C@@H]1O YSPAGBZXAVKHPD-IXHFXHSESA-N 14-bromo-4-demethoxy-7-O-(2,6-dideoxy-2-fluoro-L-talopyranosyl)daunomycinone 709431 N, Y 0.919090909090909 0.100909090909091 0.737272727272727 11 5.12955539772727 11 5.132959375 4.94221505589646 4.91539518606757 Yes 1.04426178988601 0.217564188932429 C24H30N8O4S2 O=C(CSc1nc2ccc(Nc3nc(nc(n3)N4CCOCC4)N5CCOCC5)cc2s1)N6CCOCC6 QBNSPNVFIJQTPJ-UHFFFAOYSA-N 2-(6-(4,6-dimorpholino-1,3,5-triazin-2-ylamino)benzo[d]thiazol-2-ylthio)-1-morpholinoethanone, SID22405325 709820 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.10323065476191 3 5.10323065476191 5.62983166764152 5.62983166764152 Yes 0.906462387515714 -0.526601012879614 C24H24N6O5S COc1cc(cc(OC)c1OC)C(=O)c2ccc(cc2n3cncn3)c4csc(NC(=O)[C@H](C)N)n4 CUWGYWUFMKRENH-ZDUSSCGKSA-N (S)-N-(4-(3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)thiazol-2-yl)-2-aminopropanamide 709940 N, Y 0.581428571428571 0.295714285714286 0.438571428571429 7 4.7449549744898 7 5.14361517857143 5.32166198601858 5.133370020749 Yes 5.445 1.00199579570166 0.0102451578224301 C29H31N3O4 COc1cc(CN2c3ccccc3C(=O)c4cc(NC(=O)CCN5CCCC5)ccc24)cc(OC)c1 YZAVYQIWOXKTAK-UHFFFAOYSA-N 2-(Pyrrolidinopropionamido)-10-(3,5-dimethoxybenzyl)-9,10-dihydro-acridinone 710316 N, Y 0.51 0.51 1.01 2 7.81304910714286 2 7.81304910714286 4.76810768237913 4.76810768237913 Yes 1.63860584273642 3.04494142476373 C20H22O6 CC(C)[C@]12O[C@H]1[C@H]3O[C@]34[C@@]5(C)CCC6=C(COC6=O)[C@H]5C[C@@H]7O[C@]47C2=O SWOVVKGLGOOUKI-DAHSYDIFSA-N (1S,2R,4R,5S,7S,9S,11S,13R)-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione 710422 N, Y 0.51 0.51 1.01 2 7.790453125 2 7.790453125 4.39922969627714 4.39922969627714 Yes 1.77086755247008 3.39122342872286 C20H22O6 CC(C)[C@]12O[C@H]1[C@H]3O[C@]34[C@@]5(C)CCC6=C(COC6=O)[C@H]5C[C@H]7O[C@]47C2=O SWOVVKGLGOOUKI-HFBUDLOUSA-N (1S,2R,4R,5S,7S,9S,11R,13R)-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione 710541 N, Y 1.01 0.51 0.26 4 8.48970312500001 4 8.46574107142858 4.76323548063146 4.76323548063146 Yes 7.19109019553137 1.77730895435518 3.70250559079712 C26H25FO10 C[C@@H]1O[C@@H](O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C)[C@H](F)[C@H](O)[C@@H]1O NGJXJNTVSNDJSI-VDKNAUBWSA-N 4-demethoxy-7-O-(2,6-dideoxy-2-fluoro-L-talopyranosyl)daunomycinone 710648 Y 1.01 1.01 0.21 5 7.42306785714287 5 7.4308392857143 4.21947881127787 4.21947881127787 Yes 7.64222644529791 1.76107989115932 3.21136047443643 C26H25FO11 C[C@@H]1O[C@@H](O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO)[C@H](F)[C@H](O)[C@@H]1O JDMYWGQQLNVBOX-IXHFXHSESA-N 4-demethoxy-7-O-(2,6-dideoxy-2-fluoro-alpha-L-talopyranosyl)adriamycinone 711216 Y 0.295714285714286 1.01 0.152857142857143 7 6.43618112244898 7 6.26653571428571 5.48831097634739 5.48831097634739 Yes 6.39721633966529 1.14179676430366 0.77822473793832 C23H26NO8P COc1ccc(\C=C\2/CN(C\C(=C/c3ccc(OC)c(OC)c3)\C2=O)P(=O)(O)O)cc1OC PHBKBGQRKKRUCF-BEQMOXJMSA-N 3,5-bis(3,4-dimethoxybenzylidene)-4-oxopiperidin-1-ylphosphonic acid 711399 N, Y 0.287777777777778 0.454444444444444 0.047037037037037 54 6.10886458333333 54 5.87239488636364 4.54161248364122 4.43634346178449 No 1.32370158824482 1.43605142457915 C23H25F3N8O2 CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)N)c2 VEFDUZNTHFBSFU-UHFFFAOYSA-N 1-methyl-8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide 711774 N, Y 1.01 0.51 1.01 2 5.26599553571429 2 5.26599553571429 3.97185566605076 3.97185566605076 Yes 1.32582751702816 1.29413986966353 C42H67NO12 CC[C@@H]1\C=C(/C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2O)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC)\C OKCJYZYYAWVAHA-CTVWFBRYSA-N (E)-(1R,12S,13R,14S,17R,21S,23S,24S,25S,27R)-17-Ethyl-1,14,25-trihydroxy-12-[(E)-2-((1R,3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone 712836 Y 0.438571428571429 1.01 0.0814285714285714 14 4.33019196428571 14 5.33471875 4.68357365772207 4.68357365772207 No 1.1390274051107 0.651145092277931 C22H24ClN5O4 COc1cc(OC)cc(c1)N2CCN(CC2)C(=O)Nc3nc4cc(Cl)ccc4nc3OC PHCMNJCIRQRUOW-UHFFFAOYSA-N 1-[(6-Chloro-2-methoxyquinoxalin-3-yl)aminocarbonyl]-4-(3,5-dimethoxyphenyl)piperazine 712837 N, Y 0.438571428571429 0.438571428571429 0.0814285714285714 14 4.79441919642857 14 4.97169464285714 4.66748489130223 4.66748489130223 No 1.06517637627961 0.30420975155491 C22H24ClN5O2 COc1nc2ccc(Cl)cc2nc1NC(=O)N3CCN(CC3)c4cc(C)cc(C)c4 STASXRMFZMPVMH-UHFFFAOYSA-N 1-[(6-Chloro-2-methoxyquinoxalin-3-yl)aminocarbonyl]-4-(3,5-dimethylphenyl)piperazine 712925 Y 0.438571428571429 1.01 0.0814285714285714 14 4.57123214285714 14 5.33471875 5.28649955307472 5.28649955307472 No 1.00912119568746 0.0482191969252801 C23H27N5O4 COc1cc(OC)cc(c1)N2CCN(CC2)C(=O)Nc3nc4cc(C)ccc4nc3OC ARKQKFHBWGVDQL-UHFFFAOYSA-N 1-(3,5-Dimethoxyphenyl)-4-[(2-methoxy-6-methylquinoxalin-3-yl)aminocarbonyl]piperazine 713070 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.6574375 3 5.6574375 3.00672784160553 3.00672784160553 Yes 4.21233534810145 1.88159281386075 2.65070965839447 C24H24ClN3O2S Clc1ccccc1CC(=O)NCc2ccc(cc2)c3nc(cs3)C(=O)N4CCCCC4 WJPBUWKXQIGBNR-UHFFFAOYSA-N 2-(2-Chlorophenyl)-N-(4-(4-(piperidine-1-carbonyl)thiazol-2-yl)benzyl)acetamide 713220 N, Y 0.51 0.76 0.51 4 6.21798400297619 4 6.41460714285715 4.25788697382583 4.25788697382583 Yes 5.67666666666667 1.50652358371398 2.15672016903132 C16H10FNO3 Fc1ccccc1C2=CC(=O)c3c(N2)ccc4OCOc34 WWSWEXBJKWHVCU-UHFFFAOYSA-N 2-(2-Fluorophenyl)-5,6-methylenedioxyquinolin-4-one 713251 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.30557470238095 3 6.30557470238095 4.55544540921132 4.55544540921132 Yes 4.8739038683136 1.38418401187089 1.75012929316963 C24H24FN3O2S Fc1cccc(CC(=O)NCc2ccc(cc2)c3nc(cs3)C(=O)N4CCCCC4)c1 MRQUEGIOWWLUMN-UHFFFAOYSA-N 2-(3-Fluorophenyl)-N-(4-(4-(piperidine-1-carbonyl)thiazol-2-yl)benzyl)acetamide 713310 N, Y 0.51 0.51 0.51 4 4.94965178571429 4 5.2179375 3.38511658163287 3.38511658163287 Yes 5.74666666666667 1.54143509511954 1.83282091836713 C16H10FNO3 Fc1cccc(c1)C2=CC(=O)c3c(N2)ccc4OCOc34 QIKSPYGYXUQGQG-UHFFFAOYSA-N 2-(3-Fluorophenyl)-5,6-methylenedioxyquinolin-4-one 713342 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.90713035714286 3 5.90713035714286 4.81449370211789 4.81449370211789 Yes 1.22694736406952 1.09263665502497 C24H24FN3O2S Fc1ccc(CC(=O)NCc2ccc(cc2)c3nc(cs3)C(=O)N4CCCCC4)cc1 HUEWIJUWPGBBPI-UHFFFAOYSA-N 2-(4-Fluorophenyl)-N-(4-(4-(piperidine-1-carbonyl)thiazol-2-yl)benzyl)acetamide 713920 N, Y 0.385 0.9475 0.0725 16 4.348376953125 16 5.33471875 5.15645733686314 5.15645733686314 No 1.03457052031876 0.178261413136861 C23H27N5O4 COc1cc(OC)cc(c1)N2CCN(CC2)C(=O)Nc3nc4c(C)cccc4nc3OC LCQGNKSSQXHMTQ-UHFFFAOYSA-N 1-(3,5-Dimethoxyphenyl)-4-[(2-methoxy-5-methylquinoxalin-3-yl)aminocarbonyl]piperazine, 4-(3,5-dimethoxyphenyl)-N-(3-methoxy-8-methylquinoxalin-2-yl)piperazine-1-carboxamide 713921 Y 0.438571428571429 1.01 0.0814285714285714 14 5.16060714285714 14 5.14522767857143 5.55748603806459 5.55748603806459 Yes 0.925819272118814 -0.412258359493159 C23H27N5O5 COc1cc(OC)cc(c1)N2CCN(CC2)C(=O)Nc3nc4c(OC)cccc4nc3OC WGCRFVGVSDZENL-UHFFFAOYSA-N 1-(3,5-Dimethoxyphenyl)-4-[(2,5-dimethoxyquinoxalin-3-yl)aminocarbonyl]piperazine 713936 Y 1.01 1.01 0.343333333333333 3 5.393875 3 5.224375 4.82112471711801 5.00353634368322 Yes 1.04413651488623 0.22083865631678 C25H23ClN4O3 Cl.N[C@H](Cc1cnc[nH]1)C(=O)CCCN2C(=O)c3ccccc3C4=C2c5ccccc5C4=O PMTIDDOYONXPGK-VEIFNGETSA-N 6-(D-Histidyl-oxypropyl)-6H-indeno[1,2-c]isoquinolin-5,11-dione hydrochloride 714007 N, Y 0.438571428571429 0.938571428571429 0.0814285714285714 14 5.62637053571429 14 5.454 5.11063520285898 5.11063520285898 No 1.06718632489146 0.34336479714102 C21H22FN5O3 COc1ccccc1N2CCN(CC2)C(=O)Nc3nc4cc(F)ccc4nc3OC PIPULDXJSOAOQZ-UHFFFAOYSA-N 1-[(6-Fluoro-2-methoxyquinoxalin-3-yl)aminocarbonyl]-4-(2-methoxyphenyl)piperazine 714008 Y 0.438571428571429 1.01 0.0814285714285714 14 6.40203794642857 14 6.66059375 6.21110069407512 6.21110069407512 No 1.07236930748098 0.44949305592488 C21H22FN5O3 COc1cccc(c1)N2CCN(CC2)C(=O)Nc3nc4cc(F)ccc4nc3OC VHSUZEXJYZYQLP-UHFFFAOYSA-N 1-[(6-Fluoro-2-methoxyquinoxalin-3-yl)aminocarbonyl]-4-(3-methoxyphenyl)piperazine 714102 N, Y 0.279230769230769 0.663846153846154 0.0869230769230769 26 5.14138622939561 26 5.33471875 5.32637770139252 5.32637770139252 Yes 1.00156598894692 0.00834104860748042 C22H24FN5O4 COc1cc(OC)cc(c1)N2CCN(CC2)C(=O)Nc3nc4cc(F)ccc4nc3OC KAKPGJJRYRYSTP-UHFFFAOYSA-N 1-(3,5-Dimethoxyphenyl)-4-[(6-fluoro-2-methoxyquinoxalin-3-yl)aminocarbonyl]piperazine, 1-(3,5-dimethoxyphenyl)-4-[(6-fluoro-2-methoxyquinoxalin-3-yl)aminocarbonyl]piperazine 714296 N, Y 0.152857142857143 0.152857142857143 0.438571428571429 7 5.2822818877551 7 5.717546875 4.02482843036245 4.02482843036245 Yes 5.17915149811214 1.42056909354646 1.69271844463755 C20H22O6 C[C@H]1Cc2c(O)c3C(=O)C(=C4C(C)(C)C(=O)CC[C@]4(C)c3c(O)c2O1)O GWRKJHSVPDIUPU-FFVOIRBGSA-N teuvincenone A TEUVINCENONE A 714374 Y N, Y 0.202660550458716 0.505412844036697 0.19348623853211 109 6.27773431629533 109 potent 6.34742857142857 6.32537857142857 4.69181889521434 4.67727144794602 Yes 1.35236507904759 1.64810712348255 C27H24F3N3O3S CN(C)c1ccc(\C=C\2/c3ccccc3n4c2cc(c5ccccc5)[n+]4C)cc1.[O-]S(=O)(=O)C(F)(F)F GWIVOWYTVDQWOM-UHFFFAOYSA-M N,N-dimethyl-4-((1-methyl-2-phenyl-4H-1lambda5-pyrazolo[1,5-a]indol-4-ylidene)methyl)aniline Trifluoromethane sulfonic acid, SID524065, SID92764853 715235 Y 0.51 1.01 1.01 2 5.917625 2 5.917625 4.65044174678872 4.65044174678872 Yes 1.27248664152955 1.26718325321128 C54H86O23 COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]45C)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C2(C)C)[C@H](O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]1O[C@H]9O[C@@H](CO)[C@H](O)[C@H]9O IEWLKNYJNWFEKE-KPUFRCRSSA-N stipuleanoside R2 methyl ester STIPULEANOSIDE R2 METHYL ESTER 715383 Y 0.867142857142857 1.01 0.724285714285714 14 6.22165816326531 14 7.12883928571428 5.52492367627804 5.52492367627804 Yes 5.721 1.29030547812323 1.60391560943624 C43H52N6O11 COC(=O)CC[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccc(O)c(Oc4ccc(C[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc5ccc(OC)cc5)N(C)C1=O)C(=O)N2C)cc4)c3 LGZQUONMJBBEDW-DETZFJOKSA-N rubiyunnanin C RUBIYUNNANIN C 715389 Y 0.867142857142857 1.01 0.724285714285714 14 7.879375 14 7.879375 6.0005690491187 6.0005690491187 Yes 6.098 1.31310462982794 1.8788059508813 C40H48N6O10 COc1ccc(C[C@@H]2N(C)C(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)cc5)c4)cc1 JZVJCTVXALSTOA-XMPIZRASSA-N (1S,4R,7S,10S,13S,16S)-24-hydroxy-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone 715390 N, Y 0.867142857142857 0.795714285714286 0.724285714285714 14 5.00947066326531 14 5.91665178571429 5.05678047429569 5.05678047429569 Yes 5.34 1.17004323517492 0.8598713114186 C42H51N7O10 COc1ccc(C[C@@H]2N(C)C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)cc5)c4)cc1 YICIGXQVVJHRDG-YQPHQQCRSA-N 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanamide 822983 Y 0.51 1.01 1.01 20 6.73921875 20 6.73921875 4.38115543318443 4.38115543318443 Yes 1.53822863689217 2.35806331681557 C48H74O14 CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]3C[C@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@H](O[C@H]5C[C@H](OC)[C@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C6CO[C@@H]7[C@@H](O)C(=C[C@H](C(=O)O3)[C@@]67O)C)O2 AZSNMRSAGSSBNP-LZYJVDIBSA-N SID11111338 795512 N, Y 0.373636363636364 0.0706060606060606 0.373636363636364 33 5.04455492424243 33 5.04455492424242 3.71025310499217 3.62865726954177 Yes 1.39019878415783 1.41589765470065 C38H42N4O6 Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@H](Oc1c24)\C(=N\N=C/6\CC[C@]7(O)[C@@H]8Cc9ccc(O)c%10O[C@@H]6[C@@]7(CCN8CC=C)c9%10)\CC[C@@]35O AJPSBXJNFJCCBI-PZQVLSSCSA-N SID11111515, SID11113584 739207 Y 0.588947368421053 1.01 1.01 19 6.20248895676692 19 6.20248895676692 4.93898748866745 4.93898748866745 Yes 1.25582196168721 1.26350146809947 C46H58N4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 JXLYSJRDGCGARV-NUBFIHFXSA-N SID11111953 786897 Y 0.598235294117647 1.01 1.01 17 6.0115 17 6.0115 4.7865908523511 4.86152115829817 Yes 1.23654712265089 1.14997884170183 C46H56N4O10 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@@]8(CC)C=CCN9CC[C@]67[C@@H]89)C(=O)OC)C1 OGWKCGZFUXNPDA-DKIZFLIUSA-N SID11111960 861023 N, Y 0.237272727272727 0.782727272727273 0.191818181818182 22 5.33279220779221 22 5.33279220779221 4.70951245658871 4.77925801400026 Yes 1.1158201110236 0.55353419379195 C23H32O6 C[C@@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@@]34C=O)[C@]1(O)CC[C@@H]2C5=CC(=O)OC5 ODJLBQGVINUMMR-XRSHJXDBSA-N SID11112183 752460 Y 0.240769230769231 1.01 1.01 13 7.53104967948718 13 7.53104967948718 2.35787212651574 2.35787212651574 Yes 3.19400259021507 5.17317755297144 C37H67NO13 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(=O)[C@H](C)[C@H](O)[C@]1(C)O ULGZDMOVFRHVEP-HCWBYVGKSA-N SID11112257 989472 Y 0.31 1.01 1.01 10 7.54554464285715 10 7.54554464285715 3.13796984726607 3.13796984726607 Yes 2.40459437474555 4.40757479559108 C41H63NO14 CC[C@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@H](CN3C[C@@H](C)CC[C@@H]3[C@@]2(C)O)[C@@H]4C[C@@]56O[C@@]7(O)[C@H](CC[C@@]5(C)[C@H]7[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]6[C@]14O)OC(=O)[C@](C)(O)CC HYTGGNIMZXFORS-ZBXOPZCBSA-N SID11112299 781079 N, Y 0.385 0.76 1.01 8 6.044669921875 8 6.044669921875 3.87470319262796 3.87470319262796 Yes 1.56003431007971 2.16996672924704 C35H61NO12 CO[C@H]1C[C@@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3O[C@@H](C)C[C@H]([C@@H]3O)N(C)C)[C@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@H]1O RZPAKFUAFGMUPI-IFCWZGLSSA-N SID11112588 749899 Y 0.555454545454546 1.01 1.01 11 7.37162053571429 11 7.37162053571429 3.60930221528207 3.65909318384024 Yes 2.0146031175893 3.71252735187405 C42H69NO15 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]2O)N(C)C)OC(=O)C XJSFLOJWULLJQS-FMUBBIFSSA-N SID11112634 975155 N, Y 0.51 0.26 1.01 8 5.6247734375 8 5.6247734375 3.86530894610513 4.10113599299549 Yes 1.37151595243532 1.52363744450451 C45H73NO15 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@@]34C)O[C@@]7(C[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](CO)O7)O[C@H]9O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]9O)N2C1 BWUMVFCXSYXUOV-LOPYYFSASA-N SID11112659 949637 N, Y 0.692926829268293 0.107560975609756 0.375853658536585 41 6.87632947154472 41 6.87632947154472 3.38439870405038 3.31336836996616 Yes 2.07532900171162 3.56296110157856 C27H29NO10 COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@@H](O[C@@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)C STQGQHZAVUOBTE-GVTUGOAOSA-N SID11112689 860730 Y 0.454444444444444 1.01 1.01 9 7.37162053571429 9 7.37162053571429 3.61739175240882 3.6344246779944 Yes 2.02827715218525 3.73719585771989 C41H67NO15 CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C/C=C\[C@H](O)[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 DMUAPQTXSSNEDD-XGDJOFSJSA-N SID11112742 819033 Y 0.454444444444444 1.01 1.01 9 6.92999305555556 9 6.92999305555556 3.37141159810168 3.14369397080373 Yes 2.20441083639697 3.78629908475183 C42H78N2O14 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@@H]4N[C@H](COCCOC)O[C@H]([C@@H]4C)[C@]1(C)O WLOHNSSYAXHWNR-FFJAEREISA-N SID11112815 779847 Y 0.676666666666667 1.01 1.01 18 6.73921875 18 6.73921875 4.59769199905193 4.50845552088146 Yes 1.49479543910026 2.23076322911854 C48H74O14 CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]3C[C@H](C\C=C(/C)\[C@@H](O[C@@H]4C[C@H](OC)[C@H](O[C@@H]5C[C@H](OC)[C@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C6CO[C@@H]7[C@@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2 AZSNMRSAGSSBNP-PKRJLINXSA-N SID11112830 860035 Y 0.715882352941177 1.01 1.01 17 6.76171875 17 6.76171875 4.09110431297754 3.95855318991489 Yes 1.70812881009826 2.80316556008511 C46H68O14 CC[C@@H]1O[C@@]2(C[C@H]3C[C@H](C\C=C(/C)\[C@@H](O[C@@H]4C[C@H](OC)[C@H](O[C@@H]5C[C@H](OC)[C@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C6CO[C@@H]7[C@@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C KRRPLZSMUKEBDL-RQEAMLSWSA-N SID11112832 1797581 N, Y 0.224285714285714 0.0814285714285714 1.01 14 6.98987500000001 14 6.98987500000001 3.51186440297907 3.52224373517106 Yes 1.98449497693848 3.46763126482895 C46H62N4O11 CO[C@H]1\C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C5NC6(CCN(CC(C)C)CC6)N=C5c4c3C2=O)NC(=O)C(=CC=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 ATEBXHFBFRCZMA-PXTKRBRSSA-N SID11112834, SID174006800 981086 N, Y 0.625384615384616 0.471538461538462 1.01 13 5.64253743131868 13 5.5966409970238 2.90710977998478 2.85079647188143 Yes 1.96318504397833 2.74584452514237 C41H76N2O15 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/OCOCCOC)\[C@H](C)[C@H](O)[C@]1(C)O RXZBMPWDPOLZGW-ORMOCRBCSA-N SID11112858 779207 N, Y 0.691818181818182 0.100909090909091 0.828181818181818 22 5.02473678977273 22 5.17471328125 4.22957317440303 4.26679765466293 Yes 1.21278619237893 0.907915626587068 C36H61NaO11 [Na+].CC[C@@]1(CC[C@H](O1)[C@]2(C)CC[C@@]3(C[C@@H](O)[C@@H](C)[C@H](O3)[C@H](C)[C@H](OC)[C@H](C)C(=O)[O-])O2)[C@H]4O[C@H](C[C@H]4C)[C@@H]5O[C@](O)(CO)[C@@H](C)C[C@H]5C XOIQMTLWECTKJL-MLSUVMQXSA-M SID11113005 1034013 Y 0.625384615384616 1.01 0.933076923076923 26 6.22282886904762 26 6.22282886904762 4.88744785603439 4.86540759851104 Yes 1.27899435824287 1.35742127053658 C46H58N4O9 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)([C@@H](C(=O)OC)[C@@]8(CC)C=CCN9CC[C@@]67[C@H]89)C(=O)OC)C1 SLIRURSWQCRWFG-QIROGMKMSA-N SID11114001 784828 Y 0.551666666666667 1.01 0.926666666666667 24 6.0115 24 6.0115 4.73880474953366 4.6602994997316 Yes 1.28993855445261 1.3512005002684 C46H56N4O10 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](C(=O)OC)[C@@]8(CC)C=CCN9CC[C@]67[C@@H]89)C(=O)OC)C1 KUSGVVPSWLLOSB-OONPTPTISA-N SID11114002 699423 Y 0.843333333333333 1.01 0.926666666666667 24 7.66586588541667 24 7.6539328125 3.33509800740754 3.22464472434738 Yes 2.37357398001389 4.42928808815262 C42H78N2O14 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@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O WLOHNSSYAXHWNR-DWIOZXRMSA-N SID11532875, SID56422096 1007928 N, Y 0.15 0.97 0.09 50 6.58301088392857 50 6.58963907312925 5.83672419721396 5.83299848471668 Yes 5.96000178576996 1.1297172612671 0.756640588412575 C12H17N5O6 O.NC(=O)c1cn(C2OC(CO)C(O)C2O)c3ncnc(N)c13 QTYUIEDCERYPNJ-UHFFFAOYSA-N SID14719315 816778 N, Y 0.790487804878049 0.497804878048781 0.985609756097561 41 5.61781916920732 41 5.6247734375 4.04236348883476 4.07342314470815 Yes 1.38084683021631 1.55135029279185 C45H73NO15 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)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[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1 ZGVSETXHNHBTRK-UDJLNJFBSA-N SID14719318, SID46500627, alpha-Solanine 787194 Y 0.962380952380952 1.01 1.01 21 6.07691964285715 21 6.07691964285715 5.47007637933834 5.47322134237471 Yes 1.11030036293407 0.60369830048244 C43H69NO12 CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC)\C ZDQSOHOQTUFQEM-XZQJPUKSSA-N SID14719331 942864 N, Y 0.0655555555555555 0.565555555555556 0.232222222222222 18 4.98685868055556 18 5.096841796875 3.93672857299534 3.96791847576243 No 1.28451273079537 1.12892332111257 C26H37N7 CN(C)c1ccc(cc1)C(N2CCN(CC2)c3cc(C)ccc3C)c4nnnn4C(C)(C)C ZGPHDOQIXONQSM-UHFFFAOYSA-N SID14721400 964064 N, Y 0.0576190476190476 0.20047619047619 0.629047619047619 21 5.80684226190476 21 5.80090460526316 4.27846595259003 4.26453371307891 No 1.36026702930554 1.53637089218425 C24H22FN5O5S CN1C(=O)N(C)c2nc(SCC(=O)NCc3ccc4OCOc4c3)n(Cc5ccc(F)cc5)c2C1=O DBLOKHLWPUENDT-UHFFFAOYSA-N SID14721653 785589 N, Y 0.89 0.49 0.69 25 7.40957944642857 25 7.51850347437888 4.97451752547889 5.0102379552899 Yes 1.50062802235585 2.50826551908898 C26H26N6O6 Oc1nc2cc3OCOc3cc2cc1CN(Cc4ccc5OCOc5c4)Cc6nnnn6CC7CCCO7 GAZWPVSYPIWYAE-UHFFFAOYSA-N SID14722633 1316605 N, Y 0.0484615384615385 0.0292307692307692 0.106153846153846 52 5.04630883413462 52 5.0441961875 5.49177375501492 5.48901169703209 No 0.91896255025789 -0.44481550953209 C23H24N2O5 CCOc1ccccc1\N=C\2/Oc3cc(O)ccc3C=C2C(=O)NCC4CCCO4 BWPVMCGLPZKKMJ-BZZOAKBMSA-N SID14722668 1033360 N, Y 0.21 0.724285714285714 0.21 35 5.305825 35 5.3674404296875 4.91047683546294 4.91308802357599 Yes 1.09247796984936 0.45435240611151 C21H21N3O3S2 CC1Cc2cc(ccc2N1S(=O)(=O)C)c3csc(NC(=O)Cc4ccccc4)n3 WURKMBQZYDWJSK-UHFFFAOYSA-N SID14723229 724453 N, Y 0.0766666666666667 0.81 0.0766666666666667 15 7.31495863095239 15 7.30406887755102 4.96628506293019 5.02782348960609 No 1.4527297731614 2.27624538794493 C22H26N4O3 CN(C)c1ccc(cc1)N2C(=O)CC(Nc3ccc(cc3)N4CCOCC4)C2=O DORUFEBPUPGXPT-UHFFFAOYSA-N SID14726490 768637 N, Y 0.0725 0.5725 0.26 16 6.11192114955357 16 6.27374024234694 4.94577728599396 4.93068352677464 No 1.2723875317244 1.3430567155723 C20H23F3N6OS COCCn1nnnc1C(N2CCN(CC2)c3cccc(c3)C(F)(F)F)c4cccs4 ZNPCFXQCVKIVCF-UHFFFAOYSA-N SID14726918 816843 N, Y 0.176666666666667 0.426666666666667 0.176666666666667 12 5.0628125 12 5.0628125 5.1368370072559 5.19084848747423 Yes 0.975334285371036 -0.12803598747423 C25H31ClN4O5 COc1ccc(CC(NC(=O)C)C(=O)NC2CCN(CC2)C(=O)Nc3ccc(Cl)cc3)cc1OC WISWFWIFIBGDOX-UHFFFAOYSA-N SID14727291 796660 N, Y 0.438571428571429 0.295714285714286 0.438571428571429 14 5.9606875 14 5.85238020833333 4.68410561280199 4.65482498050021 Yes 1.25727180567473 1.19755522783312 C31H28BrN5O3 CN1N(C(=O)C(=C1C)C2(C(=O)Nc3c(C)cc(Br)cc23)C4=C(C)N(C)N(C4=O)c5ccccc5)c6ccccc6 AWYHAJSPPSBCPE-UHFFFAOYSA-N SID14728003 798085 N, Y 0.676666666666667 0.121111111111111 0.898888888888889 9 5.47135763888889 9 5.47135763888889 4.4382019726705 4.55503716462501 Yes 1.20116641009653 0.916320474263878 C30H37IN8O10 NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc(cc(I)c2NCCCC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N)[N+](=O)[O-] UENYKYZCJXUOIE-MLCQCVOFSA-N SID14728520 892044 N, Y 0.676666666666667 0.0933333333333333 1.01 12 7.51984375 12 7.51984375 3.72070185338226 3.77157113912429 Yes 1.99382259345266 3.74827261087571 C41H68ClN15O6 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](C(C)C)n5cc(CCO)nn5 CIOPIOINQDQRKU-AIHXPYQNSA-N SID14728643 931513 N, Y 0.885 0.635 0.885 8 6.12025000000001 8 6.12025000000001 2.09851998270902 2.11292609203747 Yes 2.89657552295089 4.00732390796254 C37H60ClN15O6 Cl.CC(C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)Cn4cc(CCCCN)nn4)n5cc(CCO)nn5 MXJXLPPEBGUJQP-WAQYZQTGSA-N SID14728687 882220 N, Y 1.01 0.121111111111111 1.01 9 7.51984375 9 7.51984375 5.87698289238462 5.8461387160634 Yes 1.28629239147846 1.6737050339366 C41H68ClN15O6 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](C(C)C)n4cc(CCO)nn4)n5cc(CCCCN)nn5 YLIRXNKRRVJTQH-HRPWCFEPSA-N SID14728760 796487 N, Y 0.885 0.135 1.01 8 7.504 8 7.504 4.23421349303012 4.23421349303012 Yes 1.77222995778371 3.26978650696988 C46H60N14O9 OCCc1cn(nn1)[C@@H](Cc2ccc(O)cc2)C(=O)N3CCN(CC3)c4nc(NCCOCCOCCOCC#C)nc(n4)N5CCN(CC5)C(=O)[C@H](Cc6ccc(O)cc6)n7cc(CCO)nn7 DZXNDTFXBFDVEH-YATWDLPUSA-N SID14728761 790450 N, Y 1.01 0.0814285714285714 1.01 14 7.55221875 14 7.55221875000001 3.00141169275497 2.93233519650123 Yes 2.57549640266607 4.61988355349878 C40H64ClN15O7 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](C)n4cc(CCC(=O)O)nn4)n5cc(CCCCN)nn5 FKNGTNKIAYFLIO-NVLQBDAFSA-N SID14728763 803006 N, Y 0.779230769230769 0.625384615384616 0.933076923076923 13 7.9445 13 7.94450000000001 3.69094458997121 3.37672245203147 Yes 2.35272519813422 4.56777754796854 C44H75ClN16O5 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(CCCC)nn5 BNNZNYMOCLLVHA-JBMWTVJCSA-N SID14728770 904856 N, Y 0.81 0.21 1.01 5 6.24921875 5 6.24921875 3.78839956789985 3.81045125816158 Yes 1.64002065020904 2.43876749183842 C34H52N14O7 CC(O)Cc1cn(CC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)Cn5cc(CC(C)O)nn5)nn1 FBBKUYCOUMUVQW-UHFFFAOYSA-N SID14728771 998962 N, Y 1.01 0.21 1.01 5 6.73290464285714 5 6.64917745535714 4.10027269882807 4.30266041309589 Yes 1.5453642204993 2.34651704226125 C39H65ClN18O6 Cl.C[C@@H](O)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](C)n4cc(CCCN=C(N)N)nn4)n5cc(CCCCN)nn5 RPMFKWSAIZTLEK-SNPIQMSFSA-N SID14728809 900986 N, Y 0.76 0.176666666666667 1.01 12 6.56283891369048 12 6.53897276785714 4.41612775935903 4.27617675740246 Yes 1.52916334820294 2.26279601045468 C36H59ClN20O5 Cl.NC(=NCCCc1cn(CC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)Cn5cc(CCCN=C(N)N)nn5)nn1)N VDHRJLNOQQQFNZ-UHFFFAOYSA-N SID14728812 900971 N, Y 0.91 0.31 0.91 10 7.01929839285714 10 7.00716964285714 4.26275359374714 4.2803667505268 Yes 1.63704889119484 2.72680289233034 C38H63ClN20O5 Cl.C[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](C)n4cc(CCCN=C(N)N)nn4)n5cc(CCCN=C(N)N)nn5 XDHFUDFPYZAOOH-OCPPCWRMSA-N SID14728815 848529 N, Y 0.555454545454546 0.373636363636364 0.919090909090909 11 7.15474918831169 11 7.18085714285714 3.38416515285761 3.33223565098813 Yes 2.15496678355498 3.84862149186901 C45H68ClN17O7 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](Cc4ccc(O)cc4)n5cc(CCO)nn5)n6cc(CCCN=C(N)N)nn6 MLTRLFNXFSYDDK-RNEJPPNSSA-N SID14728828 900969 N, Y 0.8225 0.9475 0.8225 16 5.8465296875 16 5.8515 3.49300676464045 3.42239380634862 Yes 1.7097681713733 2.42910619365138 C44H75ClN18O5 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H]([C@@H](C)CC)n5cc(CCCN=C(N)N)nn5 LWNMTWLAKCZEFK-CCIIHQAZSA-N SID14728831 979359 N, Y 0.885 0.26 0.9475 16 7.22847745535714 16 7.23202767857143 4.75790994089064 4.77986907704736 Yes 1.51301794295982 2.45215860152407 C41H69ClN20O5 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](C)n4cc(CCCN=C(N)N)nn4)n5cc(CCCN=C(N)N)nn5 JVUYYJVFWCIIGS-KKWSDGKTSA-N SID14728833 853971 N, Y 1.01 0.11 1.01 10 6.71537053571429 10 6.71537053571429 3.6645495900395 3.53275879139805 Yes 1.9008856625212 3.18261174431624 C41H68ClN17O6 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](C(C)C)n4cc(CCO)nn4)n5cc(CCCN=C(N)N)nn5 KYSYUFLMAIZXDM-UBQGDUDWSA-N SID14728838 867078 N, Y 0.152857142857143 0.581428571428571 0.152857142857143 7 5.309953125 7 5.309953125 2.94748314859123 3.10350645731395 Yes 1.71095281999049 2.20644666768605 C25H38FN7O6 CC[C@H](C)[C@@H]1NC(=O)c2cc(cc(F)c2NCCCC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N)[N+](=O)[O-] YRVHFKOBSRYLJE-DSYPUSFNSA-N SID14728848 960076 N, Y 1.01 0.26 1.01 8 5.72617433035714 8 5.71101339285714 3.53147197742099 3.43876953975169 Yes 1.66077235675105 2.27224385310545 C41H69ClN18O5 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](C)n5cc(CCCN=C(N)N)nn5 HYEXLUINQYGTCR-XYLISLPCSA-N SID14728851 881511 Y 0.933076923076923 1.01 0.933076923076923 13 6.99644072802198 13 7.00255803571429 3.52976325376163 3.39808347006152 Yes 2.06073750024378 3.60447456565277 C44H75ClN20O5 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(CCCN=C(N)N)nn4)n5cc(CCCN=C(N)N)nn5 QBAMSWGNEGKELL-LBWPDWBLSA-N SID14728852 940277 N, Y 0.787777777777778 0.121111111111111 0.898888888888889 9 6.81798214285714 9 6.81798214285714 4.34115964855566 4.29733603517077 Yes 1.58656015891161 2.52064610768637 C40H67ClN20O5 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)Cn4cc(CCCN=C(N)N)nn4)n5cc(CCCN=C(N)N)nn5 GKUQMXOLYJOABU-QPBJJKLLSA-N SID14728853 917689 N, Y 0.724285714285714 0.105238095238095 0.962380952380952 21 6.20385714285714 21 6.20385714285714 3.41165799422017 3.34677064783656 Yes 1.85368458004957 2.85708649502058 C45H68ClN15O7 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](Cc5ccc(O)cc5)n6cc(CCO)nn6 BGWKTVHIPJULGC-OFUZFLEOSA-N SID14728890 991792 N, Y 0.152857142857143 0.367142857142857 0.581428571428571 14 5.01652633928571 14 5.05776302083333 4.62458375923543 4.76247433135111 Yes 1.06200320861329 0.295288689482224 C22H29N3O7S2 COc1ccc(cc1OC)N(CC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3)S(=O)(=O)C FIOGDNIDJZIFEW-UHFFFAOYSA-N SID14731539 947276 N, Y 0.152857142857143 0.724285714285714 0.152857142857143 14 6.07924330357143 14 5.95577901785714 5.46524487758553 5.43450376431481 Yes 1.09591956803218 0.521275253542334 C25H30N2O6S CCCC(=O)Nc1cc(ccc1S(=O)(=O)c2ccc(C)cc2)C(=O)N3CCC4(CC3)OCCO4 ATARFXKSCIXOAU-UHFFFAOYSA-N SID14732410 1702926 N, Y 0.26 0.635 0.51 8 6.54330859375 8 6.47865625 4.53732882032954 4.19257582857214 Yes 1.54526871186166 2.28608042142786 C25H23N3O5 COc1cccc(c1)\N=C\2/Oc3c(C)ncc(CO)c3C=C2C(=O)Nc4ccccc4OC QFPVZDFNSWOZGV-RFBIWTDZSA-N SID14734178 992067 N, Y 0.0484615384615385 0.856153846153846 0.471538461538462 26 6.33081433150183 26 6.47545200892857 4.34560885583384 4.35990311865483 No 1.48522841739806 2.11554889027374 C19H19ClN6O3S Oc1ccc(cc1)n2nnnc2SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3 NCFAADJMFUPNJZ-UHFFFAOYSA-N SID14734730 765823 N, Y 0.224285714285714 0.224285714285714 0.367142857142857 14 5.35577232142857 14 5.351171875 5.08856201283781 5.08361573130257 Yes 1.05263107163076 0.26755614369743 C28H28N4O3S CC1(C)Cc2nc3N=C(SCC(=O)NCCc4ccccc4)N(C(=O)c3cc2CO1)c5ccccc5 PDXJMSIZQKBCGY-UHFFFAOYSA-N SID14734970 866535 N, Y 0.0766666666666667 0.943333333333333 0.143333333333333 15 5.499725 15 5.499725 4.68493158531507 4.72037960594779 Yes 1.16510227123899 0.779345394052209 C25H30N4O3 CCOC(=O)C1CCN(CC1)C(=O)CCc2c(C)nc3cc(nn3c2C)c4ccccc4 ZWHUBLQKIGLEBR-UHFFFAOYSA-N SID14735523 737126 N, Y 0.0444827586206897 0.113448275862069 0.216896551724138 29 5.15765817426108 29 5.11361890453297 4.55782948645414 4.52895845986352 No 1.12909379713919 0.584660444669448 C23H24N6O2S CCc1ccc(NC(=O)CSc2nc3nnc(C)c3c(N)n2c4cccc(OC)c4)cc1 FUIFEEFOQGMHNF-UHFFFAOYSA-N SID14735627 725649 N, Y 0.17 0.33 0.33 25 6.45339021428571 25 6.44862290372671 4.35058690024992 4.32087040203896 Yes 1.49243608433238 2.12775250168775 C23H26N6O3S Cc1ccc(cc1S(=O)(=O)NCCN2CCOCC2)c3nn4c(C)nnc4c5ccccc35 BFHCIZVZDLBNQO-UHFFFAOYSA-N SID14736170 985480 N, Y 0.33 0.77 0.89 25 5.14067192857143 25 5.19367111801242 4.99124713192455 5.01503856084422 Yes 1.03561937859519 0.178632557168203 C32H34N2O8 COc1ccc(CCN2C(=O)C3C4C=CC(C5C4C(=O)N(CCc6ccc(OC)c(OC)c6)C5=O)C3C2=O)cc1OC UGZMPGJVXRAOPR-UHFFFAOYSA-N SID14736310 731483 N, Y 1.01 0.0933333333333333 0.51 12 5.1465193452381 12 5.25979951298702 3.59169755131726 3.55788007910604 Yes 1.47835210744613 1.70191943388098 C22H29ClN6O5 Cc1cc(Cl)ccc1OCC(=O)NCCOc2nc(nc(n2)N3CCOCC3)N4CCOCC4 WYNRIDVQASCWQW-UHFFFAOYSA-N SID14736695 1308351 N, Y 0.303103448275862 0.97551724137931 0.113448275862069 58 6.16998868534483 58 6.14588946759259 4.48317564084235 4.50163703025483 Yes 1.36525655584557 1.64425243733776 C16H24O4 CC1CCC\C=C\C2CC(O)CC2C(O)\C=C\C(=O)O1 KQNZDYYTLMIZCT-GFGVWQOPSA-N SID14736914 1011092 N, Y 0.0688235294117647 0.362941176470588 0.245294117647059 17 4.91163786764706 17 5.02111041666667 4.55764959336231 4.4997696787556 Yes 1.11585942728856 0.521340737911068 C21H24N4O3S2 CCc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c3ccccc3)s1 DBELNUGSNLCSDJ-UHFFFAOYSA-N SID14737223 890831 N, Y 0.0766666666666667 0.543333333333333 0.143333333333333 15 5.43289583333333 15 5.4609375 4.80606930267007 4.75993324995076 Yes 1.1472718656415 0.70100425004924 C22H24ClN3O2S Cc1oc(nc1CN2CCC(CC2)C(=O)NCc3cccs3)c4ccc(Cl)cc4 JWFGVJBFSHPZFJ-UHFFFAOYSA-N SID14737279 728520 N, Y 0.0688235294117647 0.833529411764706 0.0688235294117647 17 5.09956801470588 17 5.10784375 5.29181313327432 5.27150442577234 No 0.968953706085837 -0.16366067577234 C19H16F3N5O3 COc1ccccc1NC(=O)c2nnn(Cc3ccccc3)c2NC(=O)C(F)(F)F RCMLFFCNAARCCW-UHFFFAOYSA-N SID14738078 1286169 N, Y 0.112564102564103 0.0612820512820513 0.0869230769230769 39 5.57963514957265 39 5.60767020592021 3.75668957741975 3.75389232787207 Yes 1.49382819647866 1.85377787804814 C22H19NO6S COC(=O)C(C(=O)C)C1=C\C(=N/S(=O)(=O)c2ccc(C)cc2)\c3ccccc3C1=O FZLHLVFJKMISJL-FCDQGJHFSA-N SID14738439 743188 N, Y 0.301666666666667 0.4475 0.468333333333333 48 4.81626422991071 48 4.98433354591837 4.24334269048548 4.21704559532534 Yes 1.18194917110775 0.767287950593031 C26H30N4O5 CCCCCN1C(=O)Nc2cc(ccc2C1=O)C(=O)N3CCN(Cc4ccc5OCOc5c4)CC3 CIEDGRWWCWXCMK-UHFFFAOYSA-N SID124876726, SID14738515, SID85176655, SID87343454 758372 N, Y 0.919090909090909 0.100909090909091 0.737272727272727 11 5.037425 11 5.05240138888889 4.08735611321431 4.09887013342468 Yes 1.23263270716692 0.953531255464208 C23H23N5O4S3 COc1cccc(C2CC(=NN2C(=O)CSC3=NN4CCCC(=O)N=C4S3)c5cccs5)c1OC KAMLTMKKADYGBI-UHFFFAOYSA-N SID14740257 1000465 N, Y 0.0766666666666667 0.843333333333333 0.0433333333333333 30 5.55101294642857 30 5.51853589285715 5.47863128943749 5.52796559655739 No 0.998294181912761 -0.00942970370024465 C21H25FN4O4S CNC(=S)N1CCN(CC1C)c2c(F)cc3C(=O)C(=CN(C4CC4)c3c2OC)C(=O)O SQGQWUALLOIMST-UHFFFAOYSA-N SID14742342 967031 N, Y 0.0688235294117647 0.892352941176471 0.127647058823529 17 4.93572389705882 17 5.12366919642857 4.74160774895938 4.6880931253874 Yes 1.09291113879168 0.435576071041171 C21H19N3O5 O=C1NC(=O)\C(=C/NCc2ccc3OCOc3c2)\C(=O)N1CCc4ccccc4 FCEFSKURTWKMSA-FOWTUZBSSA-N SID14742845 942789 N, Y 0.0566666666666667 0.116666666666667 0.196666666666667 150 5.28548190277778 150 5.23193713647959 5.93397476983376 5.93484610145729 No 5.99833421921032 0.881562393874864 -0.702908964977699 C27H33ClN2O4 CCN1\C(=C/C=C/C2=[N+](CC)c3ccccc3C2(C)C)\C(C)(C)c4ccccc14.[O-]Cl(=O)(=O)=O MNCNXUGQOWTYOP-UHFFFAOYSA-M SID14745082, SID99454010 823832 Y 0.343333333333333 1.01 0.343333333333333 6 5.31475520833333 6 5.31475520833333 5.0127185345694 4.46504961162153 Yes 1.19030149060387 0.849705596711804 C22H18N4O4 O=C1NC(=O)C2C1C(N3C4C(C(N23)c5ccccc5)C(=O)NC4=O)c6ccccc6 ZGOMYWGKPKIJLV-UHFFFAOYSA-N SID14746297 983458 N, Y 0.127647058823529 0.304117647058824 0.362941176470588 17 5.30534348739496 17 5.31151674107143 5.03329638438075 4.98298602758082 Yes 1.06593049060788 0.328530713490609 C24H25N5O3S COc1ccc(cc1OC)c2csc(Cc3nnc(N4CCOCC4)n3c5ccccc5)n2 MTIRFWIERSCBBQ-UHFFFAOYSA-N SID16952665 808078 N, Y 0.0933333333333333 0.301666666666667 0.0933333333333333 24 5.028578125 24 5.05294886363636 4.67933014255885 4.68032691917834 Yes 1.07961451216819 0.372621944458024 C19H17ClN4O3S2 CCc1nnc(NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N3CCc4ccccc34)s1 RIXIQBVYVSLIRF-UHFFFAOYSA-N SID16952925 797637 N, Y 0.0766666666666667 0.0766666666666667 0.143333333333333 15 5.0435 15 5.0435 3.34299767983202 3.19112548450539 Yes 1.58047686450717 1.85237451549461 C22H20N4O3 COc1cc(ccc1O)C2C(=C(N)N(C3=C2C(=O)CCC3)c4cccnc4)C#N VCPVNZFKMITRJV-UHFFFAOYSA-N SID16952932 890591 N, Y 0.0385714285714286 0.752857142857143 0.41 35 5.55940938988095 35 5.52837255208333 4.85621569525036 4.87995437986357 No 1.13287381843063 0.648418172219762 C27H28N2O5 COc1cc(ccc1OCC(C)C)C2Nc3ccccc3C(=O)N2c4ccc5OCCOc5c4 WLVQUTHCMVAMTN-UHFFFAOYSA-N SID16952967 872161 N, Y 0.0933333333333333 0.0516666666666667 0.26 24 5.04305208333333 24 5.04111931818182 4.47369201698654 4.43959673075423 Yes 1.13549036633456 0.601522587427588 C23H24N2O3S2 CN(c1ccc(cc1)C(=O)NCCSCc2ccccc2)S(=O)(=O)c3ccccc3 IKNPNWFTAFWZPW-UHFFFAOYSA-N SID17385923 1683886 N, Y 0.0394117647058824 0.0394117647058824 0.362941176470588 34 5.22109375 34 5.22109375 4.63806295764049 4.63803040119891 No 1.12571356769252 0.583063348801087 C24H21N5O5S CCOc1ccc(cc1)C(=O)N\N=C\c2oc(cc2)c3ccc(cc3)S(=O)(=O)Nc4ncccn4 GGDYNGQLHSQWEO-JVWAILMASA-N SID17385974 905787 N, Y 0.0725 0.0725 0.5725 16 5.148658203125 16 5.14144375 4.24950378338513 4.28145474714461 No 1.20086373759502 0.859989002855388 C24H24N6OS2 CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc4sc5CCCCc5c4C#N XUXPZYMUXAGUPO-UHFFFAOYSA-N SID17386218 1085823 N, Y 0.0715384615384615 0.0253846153846154 0.102307692307692 65 6.67257076673327 65 6.73886785448159 3.66244792683255 3.65924436364504 No 1.84160093855248 3.07962349083655 C18H12BrN7O3 Oc1c(Br)cc(cc1\C=N\Nc2nnnn2c3cccc4ccccc34)[N+](=O)[O-] PKCIVCICLRDWFO-KEBDBYFISA-N SID17388269, SID85302206 756491 N, Y 0.441034482758621 0.958275862068966 0.941034482758621 58 6.6748125 58 6.6748125 3.33448822078093 3.23199639533191 Yes 2.06522894321314 3.44281610466809 C46H62N4O11 CO[C@H]1\C=C/O[C@@]2(C)Oc3c(C)c(O)c4C(=C(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)C5=NC6(CCN(CC(C)C)CC6)N=C5c4c3C2=O)O AZFBLLCNOQPJGJ-DVAZEERGSA-N SID17388744, SID56323065 983225 N, Y 0.406825396825397 0.232222222222222 0.914761904761905 63 5.1329957305839 63 5.37691183035714 4.7270328460655 4.66759647548482 Yes 1.15196586907154 0.709315354872318 C37H28N4Na2O10S3 [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)N=Nc3ccc(cc3C)c4ccc(N=Nc5c(O)ccc6cc(cc(c56)S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)c4 HNBQFKZSMFFZQY-WEUAPPMUSA-L SID17389744 1680232 N, Y 0.152857142857143 0.152857142857143 0.31952380952381 42 5.37377912414966 42 5.28138441119691 4.7190146155034 4.71483632295783 Yes 1.12016283269059 0.566548088239083 C29H17N5O6 OC1=C(\C(=N\c2cccc(OC(=O)c3ccc(cc3)[N+](=O)[O-])c2)\C(=O)c4ccccc14)n5nnc6ccccc56 RBWFMAZMPCMMDJ-JVCXMKTPSA-N SID17401678 811122 N, Y 0.0766666666666667 0.926666666666667 0.21 60 6.28512068452381 60 6.31331935586735 4.3289078808808 4.31744030037553 No 4.32796958031477 1.46228295393412 1.99587905549182 C23H18ClN5O4 COc1ccc(cc1Cl)N2N=C(C(=O)NCC(=O)Nc3ccccn3)c4ccccc4C2=O DJNJAPYZRRUAEI-UHFFFAOYSA-N SID17402005 1034407 N, Y 0.41 0.51 0.61 10 5.5442640625 10 5.5442640625 3.86308204453457 3.92354477202302 Yes 1.41307526347949 1.62071929047698 C23H27N3O5S2 CSCCC(NS(=O)(=O)c1ccc2N(C)C(=O)Oc2c1)C(=O)NC3CCCc4ccccc34 JBKBFBURQKRWHP-UHFFFAOYSA-N SID17402013 826815 N, Y 0.203548387096774 0.364838709677419 0.461612903225807 31 5.21295161290323 31 5.15935586734694 4.44047175248869 4.44983992271073 Yes 1.15944752102543 0.709515944636208 C20H16ClF3N2O2S2 CCSC1=C(C#N)C(C(C(=O)c2cccs2)C(O)(N1)C(F)(F)F)c3ccccc3Cl HFKBYHDNFZKCMU-UHFFFAOYSA-N SID17407670 907566 N, Y 0.127647058823529 0.598235294117647 0.245294117647059 17 5.45999474789916 17 5.60964732142857 4.4938128092678 4.44094794495364 Yes 1.26316439439534 1.16869937647493 C19H21N3O6S COC(=O)c1ccc(N2CCN(CC2)S(=O)(=O)c3ccc(C)cc3)c(c1)[N+](=O)[O-] PGIWMELRJGWFPO-UHFFFAOYSA-N SID17410981 1686385 N, Y 0.0626315789473684 0.194210526315789 0.167894736842105 38 5.7908548637218 38 5.79871580598456 4.66769520882649 4.65577693161087 No 1.24548832368097 1.14293887437369 C19H18Cl2N4O4 CO\N=C\c1ccc(N2CCN(CC2)C(=O)c3ccc(Cl)cc3Cl)c(c1)[N+](=O)[O-] NAZXPGOWNUINLU-WSDLNYQXSA-N SID17411265 979780 N, Y 0.176666666666667 0.232222222222222 0.232222222222222 18 5.59773958333333 18 5.52478125 4.91209029167527 4.91651374351692 Yes 1.12371927308963 0.60826750648308 C21H20ClN3O3S Cc1ccc(NS(=O)(=O)c2cc(ccc2Cl)C(=O)NCc3ccccn3)cc1C IONLGROWVAPKLI-UHFFFAOYSA-N SID160657850, SID17412145 963073 N, Y 0.0688235294117647 0.951176470588235 0.186470588235294 17 5.11170404411765 17 5.02399791666667 4.96707024267977 5.03760781460213 No 0.997298341110236 -0.0136098979354635 C22H23N3O5S2 CN(c1cccc(NC(=O)c2ccc(C)c(c2)S(=O)(=O)Nc3ccccc3)c1)S(=O)(=O)C BFORCNXRHJXYOJ-UHFFFAOYSA-N SID17413553 799631 N, Y 0.11 0.976666666666667 0.143333333333333 30 6.44924107142857 30 6.44924107142857 5.08863637834384 5.13428986145343 Yes 1.25611160364111 1.31495120997514 C21H20ClN3O5S2 CN(c1cccc(NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)Nc3ccccc3)c1)S(=O)(=O)C YSBLGAZXMRHMRC-UHFFFAOYSA-N SID17413626 951386 N, Y 0.180212765957447 0.0951063829787234 0.137659574468085 47 5.07758947568389 47 5.12652090097403 4.84496828543212 4.82677287354103 Yes 1.06210112538672 0.299748027432999 C21H21ClN2O6S2 COc1ccc(NS(=O)(=O)c2ccc(OC)c(c2)N(C)S(=O)(=O)c3ccc(Cl)cc3)cc1 JHUZXKHQDVCOQQ-UHFFFAOYSA-N SID17413645 943062 N, Y 0.0626315789473684 0.220526315789474 0.115263157894737 19 5.47646781015038 19 5.50460819327732 4.1228784162894 4.15956046626468 No 1.32336294613852 1.34504772701264 C22H28ClFN2O4 Cl.OC(COCC1COc2ccccc2O1)CN3CCN(CC3)c4ccccc4F NHWQKNFFBGFTNU-UHFFFAOYSA-N SID17414328 1537716 N, Y 0.21 0.11 0.46 40 6.1461171875 40 6.15380756578947 3.95998036035467 3.94887299197995 Yes 1.55837059796243 2.20493457380952 C29H24N2O4S COc1ccc(\C=C/2\SC3=NC4=C(CCc5ccccc45)C(N3C2=O)c6ccccc6OC)cc1O GTSVVXUFFMUAPV-PCLIKHOPSA-N SID17415092, SID87337590 736399 N, Y 0.121111111111111 0.565555555555556 0.232222222222222 9 5.90841517857144 9 5.90841517857144 4.04453081974282 3.95463875436557 Yes 1.49404675004742 1.95377642420587 C22H23N5O3 CCN1C2=NN(CC(=O)Nc3ccc(cc3)C(C)C)C(=O)C(=O)N2c4ccccc14 SDGHHPCZLZRTRE-UHFFFAOYSA-N SID17431651 879708 N, Y 0.0738297872340425 0.0738297872340425 0.371702127659575 47 5.10151424772036 47 5.10283264652015 3.75793633774402 3.75375108709542 Yes 1.35939558274457 1.34908155942473 C18H17N5O7 COc1cc(Nc2c(nn(c3ccc4OCCOc4c3)[n+]2[O-])[N+](=O)[O-])cc(OC)c1 JEKSJXRXDAOGRT-UHFFFAOYSA-N SID17431959 907463 N, Y 0.26 0.26 0.3225 16 6.45343275669643 16 6.45343275669643 4.6510746769027 4.71585451236054 Yes 1.36845459073888 1.73757824433589 C21H20N4O5 CN1C(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)c(c3)[N+](=O)[O-])cc2C1=O SWGYXODAVHHGTG-UHFFFAOYSA-N SID17432261 767409 N, Y 0.394615384615385 0.394615384615385 0.317692307692308 13 5.94490625 13 5.94490625 4.41811298756874 4.29923949378598 Yes 4.12927249396288 1.38278089848045 1.64566675621402 C22H23N3O4S Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccnc3)cc2)c1 SUIUQIATKJHWOB-UHFFFAOYSA-N SID17433072 769282 N, Y 0.0626315789473684 0.0626315789473684 0.220526315789474 19 5.26635690789474 19 5.13789375 5.58082349745042 5.57696507458681 No 0.921270562265563 -0.439071324586809 C22H22ClN3O5S2 CN(c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c3ccccc3)c1)S(=O)(=O)C ZSISHHZBYGXLPD-UHFFFAOYSA-N SID17433206 727347 N, Y 0.105238095238095 0.0576190476190476 0.20047619047619 21 5.98303125 21 5.98303125 4.41645219532778 4.399382931435 Yes 1.35997055569983 1.583648318565 C27H25NO5 CCc1ccc(OC2=COc3cc(OCC(=O)Nc4cc(C)ccc4C)ccc3C2=O)cc1 QOXYGLLNVGFXJW-UHFFFAOYSA-N SID17433243 1634535 N, Y 0.0755737704918033 0.0919672131147541 0.173934426229508 61 5.96844533079625 61 5.98415282738096 3.97414797741667 3.97241373757063 Yes 1.50642738211872 2.01173908981033 C18H16N6O5 CC1=C(\C=N\Nc2ccc(cc2N(=O)=O)N(=O)=O)C(=O)N(N1)c3ccc(C)cc3 YEHICOPAHZXGLD-VXLYETTFSA-N SID17503747 871266 N, Y 0.11 0.51 0.443333333333333 30 6.80807952380952 30 6.80518078817734 4.34859250394429 4.3802981581926 Yes 1.55358848699589 2.42488262998474 C22H20N6O4S COc1ccc(NC(=O)Cn2nnc(n2)c3ccccc3NS(=O)(=O)c4ccccc4)cc1 BNODEAJLGSARQN-UHFFFAOYSA-N SID17503758 763625 N, Y 0.127647058823529 0.245294117647059 0.362941176470588 17 5.58216071428571 17 5.51924776785715 3.84005042821214 3.85011645836646 Yes 1.43352748612671 1.66913130949068 C21H21N7O4 CC(=O)Nc1ccc(Nc2nc(C)c(c(Nc3ccc(NC(=O)C)cc3)n2)[N+](=O)[O-])cc1 WJGRKDJAVLBEJA-UHFFFAOYSA-N SID17504622 835267 N, Y 0.17 0.09 0.89 25 5.93344325 25 6.00471222826087 4.67387982887658 4.64563877116198 Yes 1.29254824235053 1.35907345709889 C23H20N4O6S3 COc1ccc(\C=C\2/SC(=O)N(CCC(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)C2=O)cc1 GOGUNBUEDXIKLB-RGEXLXHISA-N SID17505203 917445 N, Y 0.176666666666667 0.287777777777778 0.0655555555555555 18 5.11194163359788 18 5.11194163359788 4.85035545239043 4.78324496071735 No 1.06871834404886 0.328696672880533 C21H19ClN2O4 COc1ccc(cc1OC)C2=NOC(COc3ccc(Cl)c4cccnc34)C2 HHPNFRYYBDRYME-UHFFFAOYSA-N SID17505248 850494 N, Y 0.047037037037037 0.898888888888889 0.750740740740741 27 5.04864259259259 27 5.096289 4.84708373924087 4.88564459724866 No 1.04311496642019 0.21064440275134 C23H25N3O7S2 COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)N(C)S(=O)(=O)C)cc2)c(OC)c1 KCKUFHPOVUCTLK-UHFFFAOYSA-N SID17505412 823875 N, Y 0.0814285714285714 0.0457142857142857 0.224285714285714 28 5.32544426020408 28 5.44728685714286 4.46472288251789 4.43340195494717 Yes 1.22869230277311 1.01388490219569 C25H25N3O4S COc1ccc(CCNC(=O)CSc2nc(ccc2C#N)c3ccc(OC)c(OC)c3)cc1 JKILBFWBXCIJCD-UHFFFAOYSA-N SID17505562 733200 Y 0.152857142857143 1.01 0.152857142857143 7 7.4399368622449 7 7.47773735119048 5.00167058675007 5.00176344936668 Yes 1.49502019175603 2.4759739018238 C20H23NO8 COc1ccc(OC2OC3COC(OC3C(O)C2NC(=O)C)c4occc4)cc1 FZTOEUGLHWUWKI-UHFFFAOYSA-N SID17506052 1013065 N, Y 0.135 0.135 0.135 16 6.70751623883928 16 6.68191309523809 4.26881888316606 4.2999659174566 Yes 1.55394559480378 2.38194717778149 C21H26N4O5S [O-][N+](=O)c1ccc(cc1NCC2CCCO2)N3CCN(CC3)S(=O)(=O)c4ccccc4 DCXBWEUFTGLSOM-UHFFFAOYSA-N SID17506596 1634380 N, Y 0.0640540540540541 0.442432432432432 0.361351351351351 37 6.29583337355212 37 6.25805905612245 6.2652079244797 6.26119818572727 No 0.999498637559186 -0.00313912960481755 C29H28N4O4 COc1ccc(cc1OC)C(C2=C(C)NN(C2=O)c3ccccc3)C4=C(C)NN(C4=O)c5ccccc5 OQZYZUJJBKGCEI-UHFFFAOYSA-N SID17507063 1699574 N, Y 0.646363636363636 0.191818181818182 0.100909090909091 11 5.21068709415584 11 5.21068709415584 3.83750782052931 3.76358536021637 Yes 1.38450084040509 1.44710173393947 C19H22N8O4 [O-][N+](=O)c1cc2OCOc2cc1\C=N\Nc3nc(nc(n3)N4CCCC4)N5CCCC5 QNTUDZNWHLSFJH-RGVLZGJSSA-N SID17509443 950177 N, Y 0.240769230769231 0.0484615384615385 0.317692307692308 26 5.11420398351648 26 5.30769720496895 5.80228722900922 5.91064347286579 Yes 0.897989741613614 -0.602946267896844 C23H25N7O3 COCCCNC(=O)CCC(=O)NNc1nc2ccccc2c3nc(nn13)c4ccccc4 FQAOKDLJUOIMDU-UHFFFAOYSA-N SID17509626, SID24384981 885435 N, Y 0.09 0.09 0.17 25 5.75598496428571 25 5.67272550465839 5.12216348455487 5.09456811571334 Yes 1.11348506405515 0.578157388945048 C23H26N4O4 CC1CN(CCN1c2cccc(C)c2)c3ccc(cc3[N+](=O)[O-])N4C(=O)CCCC4=O FBLQTTOQGBOQMQ-UHFFFAOYSA-N SID17510678 1702529 N, Y 0.0576190476190476 0.0576190476190476 0.771904761904762 21 5.03915153769841 21 5.0422734375 4.07417039354413 3.97883943392842 No 1.26727240976438 1.06343400357158 C26H21ClN6O5 CN1C(=O)N(C)c2nc(N\N=C\c3ccc(OC(=O)c4occc4)cc3)n(Cc5ccccc5Cl)c2C1=O IDUHPEJOJCAKLB-CCVNUDIWSA-N SID17511526 1679436 N, Y 0.0789655172413793 0.0444827586206897 0.527241379310345 29 5.30017379926108 29 5.28629830994898 5.50965131393742 5.49979061952439 Yes 0.961181738661558 -0.21349230957541 C19H19BrClN5O5S [O-][N+](=O)c1cc(\C=N\NC(=O)CN2CCN(CC2)S(=O)(=O)c3ccc(Br)cc3)ccc1Cl QLQGIDGIEDSHMF-WSDLNYQXSA-N SID17513343 887944 N, Y 0.0417460317460318 0.644920634920635 0.295714285714286 63 5.13700119047619 63 5.18546313559322 4.8635563211668 4.86401167457717 No 1.06608772398639 0.321451461016053 C25H21ClN2O5 Clc1cccc(c1)C(=O)OCCN2C(=O)c3cccc4c(ccc(C2=O)c34)N5CCOCC5 LNYIHZUWGGYYAE-UHFFFAOYSA-N SID17515498 751673 N, Y 0.0554545454545455 0.214545454545455 0.646363636363636 44 6.38369720643939 44 6.33507825203252 4.56241199973655 4.59454717944748 No 1.37882537812885 1.74053107258504 C21H22ClN5O5S2 CCOC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)NNc3nc4ccc(Cl)cc4s3 AWONOMOUJUIQSM-UHFFFAOYSA-N SID17515852 760421 N, Y 0.0484615384615385 0.586923076923077 0.586923076923077 52 5.28152103365385 52 5.20581848404255 4.17007167413113 4.16581798261502 No 1.24965097029388 1.04000050142753 C22H25N5O5S2 CCOC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(=O)NNc3nc4c(C)cccc4s3 ZLSBQISVXSOJGH-UHFFFAOYSA-N SID17515880 798119 N, Y 0.0725 0.0725 0.3225 16 6.17990178571429 16 6.17990178571429 4.77167341698831 4.76738890117445 No 1.29628648172417 1.41251288453984 C20H25ClN4O3S CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(CC2)c3ccccc3)ccc1Cl NOSADEAMGGURNG-UHFFFAOYSA-N SID17516778 853405 N, Y 0.0554545454545455 0.419090909090909 0.600909090909091 22 6.1766994724026 22 6.1411011904762 5.72125776503912 5.78634420989693 No 1.06130934623151 0.354756980579269 C26H26N4O6S CC1(NC(=O)N(CC(=O)Nc2cccc(c2)S(=O)(=O)N3CCOCC3)C1=O)c4ccc5ccccc5c4 GIAXKDQKAAVVLZ-UHFFFAOYSA-N SID17516796 771003 N, Y 0.135 0.385 0.51 8 5.32753125 8 5.32753125 4.46081003878827 4.3997230592185 Yes 1.21087877084389 0.9278081907815 C21H19ClN2O5S2 COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1S(=O)(=O)Nc3ccc(Cl)cc3 OATLFTYWKDNQRM-UHFFFAOYSA-N SID17517327 905489 N, Y 0.0781818181818182 0.0554545454545455 0.214545454545455 44 5.88893394886364 44 5.86940252976191 4.64608081096378 4.66314800507549 Yes 1.2586781554807 1.20625452468642 C23H14ClN3O2S Clc1cccc(c1)c2oc(\C=C/3\C(=O)N=C4SC=C(N4C3=N)c5ccccc5)cc2 NGVUEBALZWISSV-SCORJZKRSA-N SID22400603 800678 N, Y 0.117142857142857 0.295714285714286 0.331428571428571 28 5.02587873086735 28 5.05708104761905 4.6565927875747 4.63798524132743 Yes 1.0903616084323 0.419095806291622 C24H27N5O2S COCCn1c(SCC(=O)\C=C\2/N(C)c3ccccc3C2(C)C)nnc1c4ccncc4 MVPANNCWPYMHRA-QNGOZBTKSA-N SID22401103 868669 N, Y 0.0655555555555555 0.565555555555556 0.176666666666667 18 4.98725 18 5.12621634615385 4.5502371216878 4.61756231458535 No 1.11015639788159 0.508654031568497 C20H19ClN4O3S2 CCc1nnc(NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N3CCc4ccccc4C3)s1 BSUVNUWLSRAKTK-UHFFFAOYSA-N SID22401117 1681693 N, Y 0.861851851851852 0.565555555555556 0.454444444444444 27 4.97973726851852 27 5.07442708333333 3.54961369539121 3.53829904763169 Yes 1.43414307694818 1.53612803570164 C16H14BrN9O2S2 Nc1nonc1n2nnc(C(=O)N\N=C\c3ccc(Br)cc3)c2CSC4=NCCS4 JMNMGSZGHDKKOM-IFRROFPPSA-N SID22401742 834848 N, Y 0.0626315789473684 0.273157894736842 0.536315789473684 19 4.96795230263158 19 4.96795230263158 4.68824070265299 4.69961106722476 No 1.0570986048778 0.26834123540682 C23H23N5O6S2 COc1cc(cc(OC)c1OC)C(=O)NCc2oc(SCC(=O)Nc3nc4ccc(C)cc4s3)nn2 LGOHZHJHPBHSLM-UHFFFAOYSA-N SID22402142 724980 N, Y 0.06 0.785 0.21 40 6.00093225446428 40 5.97706387362638 4.62768697151136 4.65418704583509 No 1.28423370499798 1.32287682779129 C23H19N3O7 COC(=O)c1[nH]c2ccccc2c1\C=C\3/C(=O)NC(=O)N(C3=O)c4cc(OC)ccc4OC SEYMKYPLEDOIRO-RVDMUPIBSA-N SID22402272 1682202 N, Y 0.0814285714285714 0.0338095238095238 0.795714285714286 42 5.11371354166667 42 5.097046875 3.81266524916622 3.82196287470265 Yes 1.33362019519788 1.27508400029735 C24H18N4O3S3 NS(=O)(=O)c1ccc2N(CC=C)\C(=N\C(=O)c3cc(nc4ccccc34)c5cccs5)\Sc2c1 QMMOPPTXWQARSA-PNHLSOANSA-N SID22402521 845350 N, Y 0.11 0.37 0.43 50 4.99994955357143 50 4.98833841226708 4.11002344165227 4.09630385217772 Yes 1.21776572058128 0.89203456008936 C18H21N7O4S2 CN(C)CCNS(=O)(=O)c1ccc(Sc2nnnn2c3ccc(C)cc3)c(c1)[N+](=O)[O-] CBBGUETWGGRLRT-UHFFFAOYSA-N SID22402539 966577 N, Y 0.0394117647058824 0.980588235294118 0.142352941176471 68 7.05180488445379 68 7.05943029953919 5.28733768227521 5.27474574619367 No 1.33834513343764 1.78468455334552 C22H20N2O5S CN(C1CCS(=O)(=O)C1)C2=C(NC(=O)c3ccccc3)C(=O)c4ccccc4C2=O AHASJIZTACJIMC-UHFFFAOYSA-N SID22404901, SID87337062 1703624 N, Y 1.01 0.152857142857143 0.724285714285714 7 5.76806900510204 7 6.10716071428571 3.90695196736972 3.96603377428508 Yes 1.53986603792515 2.14112694000063 C18H22N8O4 [O-][N+](=O)c1cccc(\C=N\Nc2nc(nc(n2)N3CCOCC3)N4CCOCC4)c1 CHZFBOXTZLDXES-CPNJWEJPSA-N SID22405847 1023628 N, Y 0.115263157894737 0.0889473684210526 0.220526315789474 38 5.26625986842105 38 5.2626875 4.5942166991338 4.55445547307995 Yes 1.15550311801404 0.708232026920048 C23H21ClN2O5S COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCC(=O)c3ccc(Cl)cc3)c2)cc1 WZCXEFULUCPVRB-UHFFFAOYSA-N SID22406719 940472 N, Y 0.121111111111111 0.454444444444444 0.121111111111111 9 5.41018402777778 9 5.41018402777778 3.70526799464601 3.6646986790265 Yes 1.47629709878766 1.74548534875128 C22H21ClN4O4 CC(OC(=O)c1ccc2C(=O)N3CCCCCC3=Nc2c1)C(=O)Nc4ccc(Cl)cn4 FZQZDKPGIWRMTO-UHFFFAOYSA-N SID22408705 929856 N, Y 0.0766666666666667 0.676666666666667 0.41 15 5.12321011904762 15 5.16303125 4.66315578816805 4.62543285084714 No 1.11622661413286 0.537598399152864 C19H17N5O6 [O-][N+](=O)c1cc(ccc1N2CCOCC2)C(=O)OCN3N=Nc4ccccc4C3=O DLZPUDJBGXLEHN-UHFFFAOYSA-N SID22410153 765946 N, Y 0.0951063829787234 0.0738297872340425 0.350425531914894 47 6.49027178318136 47 6.50027128322259 4.48610181291762 4.47831448438452 Yes 1.45149951078435 2.02195679883807 C22H22ClN3O6S3 Cc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c3ccc(Cl)s3)cc1S(=O)(=O)N4CCOCC4 FAFIQMQIJLEIEB-UHFFFAOYSA-N SID22410259 1001877 N, Y 0.0457142857142857 0.51 0.438571428571429 56 6.09497632334184 56 6.15420721024259 4.65766543781979 4.65510282520144 No 1.32203464484725 1.49910438504115 C25H23N3O6S COc1ccc(cc1OC)N2C(=O)\C(=C/NNS(=O)(=O)c3ccc(C)cc3)\c4ccccc4C2=O ZILGSWPMQHJJLH-QNGOZBTKSA-N SID22411096 903118 N, Y 0.0869230769230769 0.471538461538462 0.317692307692308 13 5.16273605769231 13 5.16613295454545 4.03016610836944 3.96484406955946 Yes 1.3029851524828 1.20128888498599 C26H30N4O4S Cc1ccc(cc1NC(=O)c2ccc3C(=O)N4CCCCCC4=Nc3c2)S(=O)(=O)N5CCCCC5 XIEAAPGZUCTLEG-UHFFFAOYSA-N SID22411243 1681706 N, Y 0.0688235294117647 0.921764705882353 0.421764705882353 34 6.11558639705882 34 6.01103050595238 5.05988219068509 5.0508476943286 Yes 1.19010329943267 0.960182811623782 C23H26BrN3O5S2 Br.CC(=O)c1cccc(c1)\N=C\2/SC=C(N2CCO)c3ccc(cc3)S(=O)(=O)N4CCOCC4 KKJYBBABULEAAY-DCXSSQDFSA-N SID22412346 923488 N, Y 0.718333333333333 0.0516666666666667 0.135 24 5.34570555160985 24 5.41192350760035 3.30883762763474 3.25587473680358 Yes 1.66220261683453 2.15604877079677 C25H25NO8S CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S\C(=C/c3ccc(OCC(=O)O)c(OC)c3)\C1=O MOFZYTWOPPTCMO-MOSHPQCFSA-N SID22415019 917090 N, Y 0.0655555555555555 0.232222222222222 0.232222222222222 18 5.62476736111111 18 5.62476736111111 4.75803417300014 4.77622908235373 No 1.17765862234129 0.848538278757383 C21H31N5O3 CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)CC)ccc3n2C(C)C)CC1 VPCQPNHXLUUZNH-UHFFFAOYSA-N SID24393054 883548 N, Y 0.0688235294117647 0.598235294117647 0.245294117647059 17 6.45832352941177 17 6.4015625 4.32522610977759 4.28028495021295 Yes 1.49559260060046 2.12127754978705 C22H25N3O5S COc1ccccc1CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c3c(C)onc3C TWXPEXJKXQXRFR-UHFFFAOYSA-N SID24398272, SID49731668 860684 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.08859523809525 3 5.08859523809525 5.4396736950885 5.4396736950885 Yes 0.935459647642056 -0.35107845699325 C19H21N3O6S COc1ccc(OC)c(c1)S(=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2C KAQJSTSHSREYNC-UHFFFAOYSA-N SID24404875 738651 N, Y 0.26 0.26 0.26 4 5.09096160714286 4 5.09096160714286 3.67479881309142 3.67479881309142 Yes 1.38537151721242 1.41616279405144 C20H24N4O5 CCOC(=O)C1CCCN(C1)C(=O)C2=NN(C(=O)N(C)C2=O)c3ccc(C)cc3 YCEGXCAIJSZZMQ-UHFFFAOYSA-N SID24408254 757459 N, Y 0.143333333333333 0.61 0.0766666666666667 15 5.20265625 15 5.20265625 5.09040512538361 5.14888687136028 No 1.0104429131933 0.0537693786397213 C23H26F2N4O4S Fc1ccc(cc1)N2CC(CC2=O)C(=O)NCCS(=O)(=O)N3CCN(CC3)c4ccccc4F LDTGTRMLODVHGJ-UHFFFAOYSA-N SID24408433, SID49720108 782306 N, Y 1.01 0.21 0.61 5 4.9532625 5 5.414328125 3.98743469310342 3.67498414770169 Yes 1.47329291974935 1.73934397729831 C25H25N3O8S CCOC(=O)CSC1=Nc2cc3OCOc3cc2C(=O)N1CCCC(=O)NCc4ccc5OCOc5c4 VHWCXKDNFXZPBT-UHFFFAOYSA-N SID24413994 925978 N, Y 0.8225 0.51 1.01 16 6.54678850446429 16 6.57540773809524 4.54916977228965 4.57050117160679 Yes 1.43866230227518 2.00490656648845 C36H62N6O10 CC(C)(C)OC(=O)CC[C@H](NC(=O)C1CCN(CC1)C(=O)OC(C)(C)C)c2oc(nn2)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C VRNFLWHTGNSCFB-DQEYMECFSA-N SID24707792 923012 N, Y 0.943333333333333 0.143333333333333 0.943333333333333 15 5.3254755952381 15 5.51664491758242 4.03220062652791 3.96780047429537 Yes 1.39035340948239 1.54884444328705 C32H55N5O9 CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)c1oc(nn1)[C@H](CCC(=O)OC(C)(C)C)NC(=O)C2CCN(CC2)C(=O)OC(C)(C)C CFBGMWAAIWUAMJ-VXKWHMMOSA-N SID24707800 971832 N, Y 0.861851851851852 0.158148148148148 0.972962962962963 27 5.16862207892416 27 5.22210601190476 5.60655777540848 5.63674294010367 Yes 0.926440333965047 -0.414636928198908 C37H57N5O9 CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(CC1)C(=O)OC(C)(C)C)c2oc(nn2)[C@H](Cc3ccc(OC(C)(C)C)cc3)NC(=O)OC(C)(C)C XMIPBJLYMNJTHU-SVBPBHIXSA-N SID24707834, SID85146270 729307 N, Y 0.892352941176471 0.127647058823529 1.01 17 5.74234795168067 17 5.7837318452381 5.6034733973711 5.60337101046342 Yes 1.03218791588811 0.180360834774676 C33H50N6O8 CC(C)(C)OC(=O)CC[C@@H](C(=O)N1CCN(CC1)C(=O)OC(C)(C)C)n2cc(nn2)C(Cc3ccc(O)cc3)NC(=O)OC(C)(C)C SYOCYNFPVHSYOY-JKGBFCRXSA-N SID24707923, SID85146265 885768 N, Y 1.01 0.898888888888889 1.01 9 5.94844328703704 9 5.97751679421769 5.58828882227338 5.63846495356239 Yes 1.06013194077602 0.339051840655296 C38H59N5O9 CC(C)(C)OC(=O)CC[C@H](NC(=O)C1CCN(CC1)C(=O)OC(C)(C)C)c2oc(nn2)[C@H](Cc3ccc(OC(C)(C)C)cc3)NC(=O)OC(C)(C)C AHWUGRLHVZZHGN-NSOVKSMOSA-N SID24707944 947718 N, Y 0.828181818181818 0.191818181818182 0.964545454545455 22 6.9721369047619 22 7.00171467731829 4.42786724879282 4.42587873206132 Yes 1.58199424367357 2.57583594525697 C35H60N6O10 CC(C)(C)OC(=O)C[C@H](NC(=O)C1CCN(CC1)C(=O)OC(C)(C)C)c2oc(nn2)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C LYYQLTLMBHCKDM-ZEQRLZLVSA-N SID24707952 997687 N, Y 0.91 0.51 1.01 10 5.700125 10 5.700125 4.5164895446728 4.31182607976874 Yes 1.32197470272403 1.38829892023126 C45H57N9O9 COC(=O)[C@H](Cc1c[nH]c2ccccc12)n3cc(nn3)c4cc(cc(c4)c5cn(nn5)[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N6CCN(CC6)C(=O)OC(C)(C)C WEASMPOFNLQPHU-BCRBLDSWSA-N SID24707972, SID85146277 885685 N, Y 0.828181818181818 0.100909090909091 1.01 11 5.700125 11 5.700125 4.48593879152569 4.22698714949177 Yes 1.34850776650347 1.47313785050823 C42H63N9O9 CC[C@H](C)C(C(=O)OC(C)(C)C)n1cc(nn1)c2cc(cc(c2)c3cn(nn3)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC)C(=O)N4CCN(CC4)C(=O)OC(C)(C)C SWTSUSVKSRWSNL-JWSNJRGTSA-N SID24708039 863252 N, Y 0.81 0.943333333333333 1.01 15 7.21780803571429 15 7.21780803571429 4.71878060891343 4.74376123990713 Yes 1.52153695573759 2.47404679580716 C37H52N8O10 COC(=O)[C@H](CO)n1cc(nn1)c2cc(cc(c2)c3cn(nn3)[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N4CCN(CC4)C(=O)OC(C)(C)C LEQIUAAMTFZKRR-VMPREFPWSA-N SID24708092 1018410 N, Y 0.779230769230769 0.163846153846154 1.01 13 5.700125 13 5.700125 4.90941066593203 4.70639984438231 Yes 1.21114337677956 0.99372515561769 C42H63N9O9 COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)n1cc(nn1)c2cc(cc(c2)c3cn(nn3)[C@@H](CC(C)C)C(=O)OC(C)(C)C)C(=O)N4CCN(CC4)C(=O)OC(C)(C)C FXZFHMBEFHNEHW-HEVIKAOCSA-N SID24708113 728194 N, Y 0.843333333333333 0.843333333333333 1.01 6 7.34669494047619 6 7.38005892857143 4.15484568252879 3.95454616636401 Yes 1.86622146210952 3.42551276220742 C36H41N9O8 COC(=O)[C@H](CO)n1cc(nn1)c2cc(cc(c2)c3cn(nn3)[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)C(=O)N6CCN(CC6)C(=O)OC(C)(C)C ITCPUQSIXXNOIL-CONSDPRKSA-N SID24708228, SID85146278 802209 N, Y 0.135 0.4475 0.3225 16 5.86970452008929 16 5.86568622448979 4.36227380764949 4.28469173019243 Yes 1.36898675420609 1.58099449429736 C21H23N5O4 COc1ccc(OC)c(c1)C(=O)Cn2nnc(n2)c3ccc(cc3)N4CCOCC4 UTAJIRPVPVNECC-UHFFFAOYSA-N SID24779054 1030473 Y 0.41 1.01 0.61 5 6.90130714285714 5 6.88142075892857 5.46850442149577 5.72035448956243 Yes 1.20297103465959 1.16106626936614 C24H26N4O6S CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c4ccccc24)c1 DVCVFXZHIILOSM-UHFFFAOYSA-N SID24779496 841813 N, Y 0.0933333333333333 0.482222222222222 0.148888888888889 72 7.27436205357143 72 7.27881546703297 4.68682022815598 4.68354673144433 Yes 4.75373480325841 1.55412465902487 2.59526873558864 C21H18N2O5S O=C(NC1=C(NC2CCS(=O)(=O)C2)C(=O)c3ccccc3C1=O)c4ccccc4 XXPFGRVEANGYDQ-UHFFFAOYSA-N SID24782350 863508 N, Y 0.0752173913043478 0.0752173913043478 0.466521739130435 46 5.09925631469979 46 5.1577387755102 4.98174277438708 4.97486059647118 Yes 1.03676046303061 0.182878179039024 C29H22ClNO4 [O-]Cl(=O)(=O)=O.c1ccc(cc1)c2cc(c3ccccc3)[n+](c4ccccc4)c(c2)c5ccccc5 LKDGLFTWGVHFGA-UHFFFAOYSA-M SID24784363 1686330 N, Y 0.926666666666667 0.0377777777777778 0.343333333333333 36 6.15512177579365 36 6.2103130952381 4.47146330641666 4.55164297733596 Yes 1.36441129635193 1.65867011790214 C22H23N7O3 Cc1ccc(Nc2nc(N\N=C/c3ccc4OCOc4c3)nc(n2)N5CCOCC5)cc1 UIJMDUXHELIQBM-QRVIBDJDSA-N SID24785650 786496 N, Y 0.21 0.09 0.23 50 5.316426625 50 5.31484375 4.75870290037811 4.7464863012216 Yes 1.119742776595 0.568357448778396 C19H21ClN4O5 CC(C)C(=O)N1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)[N+](=O)[O-])cc2Cl QTEYXGUOISQTCJ-UHFFFAOYSA-N SID24786849 959300 N, Y 0.924285714285714 0.0385714285714286 0.695714285714286 35 6.67686173469388 35 6.75808265904018 4.44342441728784 4.40260213444097 Yes 1.53502007509891 2.35548052459921 C24H32N8O3S2 CC(C)(C)NC(=O)CSc1nc2ccc(Nc3nc(nc(n3)N4CCOCC4)N5CCOCC5)cc2s1 LMSWEHJMGMYTIB-UHFFFAOYSA-N SID24788001 908333 N, Y 0.0534782608695652 0.379565217391304 0.292608695652174 46 5.13868128881988 46 5.11063988095238 4.75165911755657 4.72964665879851 No 1.08055426750434 0.380993222153871 C24H25N3O5S COC(=O)CN1C(=S)N(C(=O)/C/1=C/c2ccc(cc2)N3CCOCC3)c4ccc(OC)cc4 BIKZKMUULMDJBS-QNGOZBTKSA-N SID24788199 856656 N, Y 0.167894736842105 0.0626315789473684 0.588947368421053 19 5.35139273966165 19 5.49018289620536 4.42824209645748 4.40074571346942 Yes 1.24755740360128 1.08943718273594 C26H23F2N5O4 COc1ccc(cc1)c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(cc4)C(=O)N5CCOCC5)c3n2 POTIPWUYFJZSER-UHFFFAOYSA-N SID24788362 911848 N, Y 0.118108108108108 0.118108108108108 0.172162162162162 37 5.21466867760618 37 5.32901907467532 4.54499595038371 4.52427082836122 Yes 1.17787357937756 0.804748246314104 C22H26N4O5 CC(C)C(=O)N1CCN(CC1)c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2 FAYBXLDJSJPFDR-UHFFFAOYSA-N SID24789329 731390 N, Y 0.139032258064516 0.235806451612903 0.655161290322581 31 5.60173342113586 31 5.72571587077989 4.43637723680993 4.42924628281262 Yes 4.53130291364811 1.29270659276684 1.29646958796727 C26H32N4O5S COc1cccc2C=C(C(=O)Oc12)c3csc(NC(=O)CCC(=O)NCCCN4CCC(C)CC4)n3 NHALTPWAAWRZPH-UHFFFAOYSA-N SID24790491 1011990 N, Y 0.0377777777777778 0.676666666666667 0.287777777777778 72 6.40996527777779 72 6.41335937500002 4.66304339899348 4.66179776180407 No 1.3757266408138 1.75156161319595 C20H11N5O3S N=C1N2N=C(SC2=NC(=O)/C/1=C/C3=COc4ccccc4C3=O)c5ccncc5 XACFMCPSHAGRDW-OVDNTTTISA-N SID24791440, SID87348735 1702936 N, Y 0.152857142857143 0.152857142857143 0.51 14 4.87508928571429 14 5.0209375 4.25042936690905 4.09098985671505 Yes 1.22731604718074 0.929947643284951 C29H24N2O4S COc1cccc(C2N3C(=NC4=C2CCc5ccccc45)S\C(=C/c6ccccc6O)\C3=O)c1OC TYLBLBGMZPBSTH-JLPGSUDCSA-N SID24791544 1684842 N, Y 0.0655555555555555 0.287777777777778 0.121111111111111 54 5.82577838955027 54 5.86187958928572 4.13761015382609 4.12871848736792 No 1.41978185415657 1.7331611019178 C23H18BrN3O6 Oc1ccccc1C(=O)NCC(=O)N\N=C\c2cc(Br)ccc2OC(=O)\C=C\c3occc3 WEXVUGIGQBDHQT-QQCFEHSUSA-N SID24791583 925519 N, Y 0.0338095238095238 0.962380952380952 0.271904761904762 42 6.27097108843537 42 6.27097108843538 5.15492997159325 5.18668201334379 No 1.20905254501858 1.08428907509159 C22H18N2O6S CC(=O)Nc1ccc2C(=CC(=O)Oc2c1)COC(=O)CC3Sc4ccccc4NC3=O PWUYDOZCVLPUQW-UHFFFAOYSA-N SID24791859 911466 N, Y 0.047037037037037 0.047037037037037 0.121111111111111 27 5.83752141203704 27 5.91184366414835 4.84741773799722 4.85418911351122 No 1.2178849084584 1.05765455063713 C14H12ClFN2O Cc1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1 ADSUTYNVUAOYJE-UHFFFAOYSA-N SID24795258 979675 N, Y 0.0725 0.635 0.1975 16 5.11516517857143 16 5.11516517857143 4.00624345340651 3.97615419476089 No 1.28646046607331 1.13901098381054 C25H31N9O2 CCN1CCN(CC1)c2nc(Nc3ccc(NC(=O)C)cc3)nc(Nc4ccc(NC(=O)C)cc4)n2 DKNFDAXWMOSUTI-UHFFFAOYSA-N SID24795337 837438 N, Y 0.631621621621622 0.523513513513514 0.307297297297297 37 5.9434441722973 37 6.02272401785714 4.66691323727446 4.69037587026882 Yes 1.28405999528391 1.33234814758832 C26H31N7O5 COCCn1nnnc1C(N2CCN(CC2)c3ccc(O)cc3)c4cc5cc(OC)c(OC)cc5nc4O HCYXLTSRTYEUSK-UHFFFAOYSA-N SID24801731 1023346 N, Y 0.11 0.243333333333333 0.243333333333333 30 5.28229916666667 30 5.44339739583333 4.96056277803923 4.9371515262895 Yes 1.10253804584448 0.506245869543833 C25H27N3O5S COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cc1 JPDLMQZELBEJAJ-UHFFFAOYSA-N SID24801757 812590 N, Y 0.0626315789473684 0.167894736842105 0.799473684210526 19 4.95146085526316 19 5.00718166666667 4.54160700882276 4.45390582446662 No 1.12422261808068 0.553275842200048 C23H22ClN3O7S COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(OC)c1 FDPJFGLNFYOSPO-UHFFFAOYSA-N SID24801812 732726 N, Y 0.0706060606060606 0.706969696969697 0.100909090909091 33 6.65205627705628 33 6.73819945276498 4.57249623128546 4.58138040827101 No 1.47077929625755 2.15681904449397 C23H27N7O3 CCOc1ccc2nc(O)c(cc2c1)C(N3CCN(C)CC3)c4nnnn4Cc5occc5 YLIZIECGSDPRBJ-UHFFFAOYSA-N SID24801920 879709 N, Y 0.05 0.09 0.41 25 5.91148785714285 25 5.91148785714285 4.01271903468152 4.00591914041346 No 1.47568826277724 1.90556871672939 C20H19BrN6O4S2 Br.COc1cc(NS(=O)(=O)c2ccc(Nc3nc(cs3)c4ccccn4)cc2)nc(OC)n1 XHTQGDZOUMZVRK-UHFFFAOYSA-N SID24804016 773369 N, Y 0.4475 0.385 0.26 16 5.24969252232143 16 5.21566454081633 4.36067936029648 4.29836537889192 Yes 1.21340651179376 0.917299161924409 C19H24N6O3S CCc1c(C)nc2ncnn2c1N3CCN(CC3)S(=O)(=O)c4ccc(OC)cc4 KKYFCRLGVKMWBX-UHFFFAOYSA-N SID24804267 880664 N, Y 0.157058823529412 0.0835294117647059 0.171764705882353 68 5.29061056985294 68 5.31484375 4.66187048638581 4.65021838047283 Yes 1.1429234748024 0.664625369527172 C19H21ClN4O5 CCCC(=O)N1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)[N+](=O)[O-])cc2Cl IGHACNHFXFQMMR-UHFFFAOYSA-N SID24808856 793153 N, Y 0.0766666666666667 0.376666666666667 0.243333333333333 30 5.14468229166667 30 5.17287723214286 4.65433156302313 4.67360345286015 Yes 1.10682844283187 0.499273779282711 C22H24N4O3 CCOC(=O)c1cnc2c(OC)cccc2c1N3CCN(CC3)c4ccccn4 FWMDRVRWLSQQKS-UHFFFAOYSA-N SID24810175 1687130 N, Y 0.0484615384615385 0.202307692307692 0.817692307692308 26 5.4340554945055 26 5.58547305900621 4.22892224026358 4.2288018880576 No 1.32081691383556 1.35667117094861 C28H23ClFN5O6 CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(CCOC)/C/1=N/C(=O)c4c(C)onc4c5c(F)cccc5Cl LCNXGEUSJCOHAM-WGPBWIAQSA-N SID24810368 771386 N, Y 0.121111111111111 0.232222222222222 0.454444444444444 9 4.818275 9 4.933725 5.37378535264108 5.47258651981211 Yes 0.901534399161841 -0.53886151981211 C26H32FN5O5 COc1cc2NC(=O)N(CCC(=O)NCCCN3CCN(CC3)c4ccccc4F)C(=O)c2cc1OC TVSHXPAVNPQZOL-UHFFFAOYSA-N SID24810480 1702118 N, Y 0.779230769230769 0.0869230769230769 0.548461538461539 13 5.2253492445055 13 5.36346982142857 4.15556953741093 4.05930429984168 Yes 1.32127808738994 1.30416552158689 C19H24N8O4 C\C(=N/Nc1nc(nc(n1)N2CCOCC2)N3CCOCC3)\c4ccc(cc4)[N+](=O)[O-] BNXSGNDGMNHMFK-OEAKJJBVSA-N SID24811777 1005419 N, Y 0.135 0.135 0.76 8 4.81214003563596 8 5.06227405701754 4.56721190769167 4.60669367703874 Yes 1.09889530581327 0.455580379978804 C26H34N4O6S CCCCCN1C(=O)c2ccc(cc2N=C1SCC(=O)CC(=O)OCC)C(=O)N3CCC(CC3)C(=O)N PWRZLKQQHCJPHC-UHFFFAOYSA-N SID24811984 790153 N, Y 0.0554545454545455 0.100909090909091 0.373636363636364 22 6.72317775974026 22 6.81644736842105 3.08689919279465 3.02833582194804 No 2.25088886081208 3.78811154647301 C22H24N6O5 [O-][N+](=O)c1nn(c2ccc3OCCOc3c2)[n+]([O-])c1NC4CCN(Cc5ccccc5)CC4 CFIAQBPIOTUCGK-UHFFFAOYSA-N SID24812063 1697196 N, Y 0.974285714285714 0.0457142857142857 0.938571428571429 28 5.40129398336039 28 5.58771407433712 3.41659797344446 3.35985013404385 Yes 1.66308431966037 2.22786394029327 C26H25N7O5 COc1cc(\C=N\Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)ccc1OC(=O)c5occc5 XWFYCMLBBAODQW-WPWMEQJKSA-N SID24813272 894054 N, Y 0.176666666666667 0.51 0.843333333333333 6 5.14576264880952 6 5.14576264880953 4.50281238837202 4.63385256480932 Yes 1.11047181084003 0.511910084000206 C24H30N6O3S2 O=C(NCCN1CCN(CC1)c2ccccc2)C3CCN(CC3)S(=O)(=O)c4cccc5nsnc45 FDMSIPBMFWUVIN-UHFFFAOYSA-N SID24814550 912451 N, Y 0.732222222222222 0.732222222222222 0.954444444444444 18 5.02545659722222 18 5.21631041666667 6.24001504246198 6.29182523051321 Yes 0.829061556155333 -1.07551481384654 C20H44N2O8P2S2 CCOP(=S)(OCC)N1CCOCCOCCN(CCOCCOCC1)P(=S)(OCC)OCC GACGMEGQTWFENP-UHFFFAOYSA-N SID24815883 972206 N, Y 0.152857142857143 0.152857142857143 0.152857142857143 7 6.0349993622449 7 5.987475 3.4605696803148 3.20692704780325 Yes 1.86704434205993 2.78054795219675 C19H18N4O4S2 COc1ccccc1N2C(=O)C3=C(CCS3)N=C2SCC(=O)Nc4cc(C)on4 MTIYGRRHAKTENR-UHFFFAOYSA-N SID24816812 874536 N, Y 0.127647058823529 0.598235294117647 0.186470588235294 34 5.52621047794118 34 5.5242275390625 4.32638190487871 4.32999304137874 Yes 1.2758051771149 1.19423449768376 C22H18Cl2FN3O2 Fc1ccccc1N2CCN(CC2)C(=O)c3cc(c[nH]3)C(=O)c4cccc(Cl)c4Cl YVUVBOWZKDSKHW-UHFFFAOYSA-N SID24818823 1307346 N, Y 0.152857142857143 0.438571428571429 0.295714285714286 14 5.3855924744898 14 5.3855924744898 4.38651363145005 4.37955795053542 Yes 1.22971143099759 1.00603452395438 C30H37FN2O6 CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34\C=N\NC(=O)c5ccccc5F)C1(O)CCC2C6=CC(=O)OC6 VOLDYLFKUZIQBG-UIAVHTNRSA-N SID24819218 832242 N, Y 1.01 0.635 0.885 8 6.60215625 8 6.60215625 4.66310141654443 4.50406884295742 Yes 1.46582045705699 2.09808740704258 C50H70O15 C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC5CC[C@@]6(C)O[C@@]7(C)CC8OC9CC%10O[C@@]%11(C)C(O)CC(CC(=C)C(=O)O)OC%11CC%10OC9\C=C/C[C@@]8(C)OC7CC6OC15 YEWFXZWVJHXLMN-HWIQRONISA-N SID24822037 883937 N, Y 0.9475 0.51 1.01 16 7.63622767857143 16 7.63622767857143 4.42436581191548 4.20252665515302 Yes 1.81705633424314 3.43370102341841 C50H72O14 C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC5CC[C@@]6(C)O[C@@]7(C)CC8OC9CC%10O[C@@]%11(C)C(O)CC(CC(=C)CO)OC%11CC%10OC9\C=C/C[C@@]8(C)OC7CC6OC15 BKMHDYJRAAJTAD-VPDXYFDSSA-N SID24822038 921318 N, Y 1.01 0.724285714285714 1.01 7 7.63622767857143 7 7.63622767857143 5.54412234636643 5.23666666666667 Yes 1.45822298126762 2.39956101190476 C50H74O14 CC(CO)CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C TYTPQOUGGMEUNY-PGUSOPGLSA-N SID24822058 759060 N, Y 0.901304347826087 0.531739130434783 0.923043478260869 46 6.71103668478261 46 6.70642225609756 5.86693902885149 5.86744916547878 Yes 5.86333333333333 1.14298770504138 0.838973090618782 C50H70O15 C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC5CC[C@@]6(C)O[C@@]7(C)CC8OC9CC%10O[C@@]%11(C)C(O)CC(CC(=C)C=O)OC%11CC%10OC9C%12OC%12C[C@@]8(C)OC7CC6OC15 XXPMBLWPRXRSBN-MNLYNUCISA-N SID24822248, SID81066873 854789 N, Y 0.0969565217391304 0.749130434782609 0.0969565217391304 23 5.67330243918219 23 5.67330243918219 4.93551358831795 4.94897521370026 Yes 1.14635903277042 0.724327225481932 C22H24N4O5 COc1ccc(cc1)N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])N4C(=O)CC(C)C4=O XILGOXOZVDSEKQ-UHFFFAOYSA-N SID24822746 793908 N, Y 0.230338983050847 0.687966101694915 0.196440677966102 59 5.29667461788741 59 5.30850874920281 4.48995797135673 4.45610646221383 Yes 1.19128858213264 0.852402286988976 C23H18O8 COc1cc2c(OC(=O)C)c3COC(=O)c3c(c4ccc5OCOc5c4)c2cc1OC KEGZEHANNYRNOK-UHFFFAOYSA-N SID24823938, SID26755557 988434 N, Y 0.0554545454545455 0.737272727272727 0.0554545454545455 22 6.40139675324676 22 6.32077544642857 3.54383284444155 3.60891008833927 No 1.7514361099911 2.7118653580893 C24H25ClN4O4S2 Cl.CN1CCc2c(C1)sc(NC(=O)c3ccc(cc3)S(=O)(=O)N4CCc5ccccc45)c2C(=O)N FKTXKVKHQLJULM-UHFFFAOYSA-N SID24824275 1328604 N, Y 0.17 0.19 0.67 50 5.06701571428572 50 5.19713382475083 4.68897996127132 4.6752979161473 Yes 4.68666666666667 1.11161554150405 0.521835908603532 C23H27N3O7S2 CCCS(=O)(=O)c1c(C(=O)N\N=C\c2cc(O)cc(O)c2)n3cccc(C)c3c1S(=O)(=O)CCC ZUKFYYGDSLMVIU-ZVHZXABRSA-N SID24825021 908079 N, Y 0.252424242424242 0.464545454545455 0.525151515151515 33 6.43503143939394 33 6.35525092364532 4.78763552468503 4.78591205351016 Yes 4.82 1.32790800428189 1.56933887013516 C24H29ClN4O8 COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc2ccccc2N3CCOCC3.OC(=O)C(=O)O PJIATSGDDPSAIQ-UHFFFAOYSA-N SID24827515 918584 N, Y 0.135 0.26 0.385 8 5.92900279017857 8 6.08452551020408 4.05911460121268 4.21798351443492 Yes 1.44251998363233 1.86654199576916 C26H26N4O6 CN1N(C(=O)C(=C1C)NC(=O)COC(=O)c2ccc(OCc3c(C)onc3C)cc2)c4ccccc4 LWUHZLYOQKOECQ-UHFFFAOYSA-N SID24828083 767540 N, Y 0.202307692307692 0.279230769230769 0.240769230769231 26 6.07718303571429 26 6.07718303571429 5.54218166562256 5.5492124114495 Yes 1.09514334379694 0.527970624264788 C22H28N2O5S COc1ccc(CC(=O)Nc2cc(ccc2C)S(=O)(=O)N3CCCCC3)cc1OC HKHNEXWHMYSCGM-UHFFFAOYSA-N SID24831139 877731 N, Y 0.843333333333333 0.176666666666667 1.01 6 5.836875 6 5.836875 3.99698884190291 4.07250244442782 Yes 1.43324039203126 1.76437255557218 C45H67ClN16O9 Cl.CC(C)CC(N)c1cn(nn1)[C@@H](Cc2ccc(O)cc2)C(=O)N3CCN(CC3)c4nc(NCCOCCOCCOCC#C)nc(n4)N5CCN(CC5)C(=O)[C@H](CCC(=O)O)n6cc(nn6)C(N)CO ILCAZNREKLMJFE-JAEVEGGHSA-N SID24833211 1012425 N, Y 0.676666666666667 0.0655555555555555 0.954444444444444 18 5.72999583333333 18 5.733309375 3.87048409173512 3.74491254700693 Yes 1.53095948250708 1.98839682799307 C46H79ClN16O5 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 DJQYKWDYUQPOOE-OGRLCSSISA-N SID24833213 734966 N, Y 0.76 0.1975 1.01 16 8.47596875 16 8.47596875 3.76397771396444 3.83470371792439 Yes 2.21033210737537 4.64126503207561 C41H53ClN12O6 Cl.N[C@@H](Cc1ccc(O)cc1)c2cn(nn2)[C@@H](Cc3cc4ccccc4[nH]3)C(=O)N5CCN(CC5)c6nc(NCCOCCOCCOCC#C)nc(n6)N7CCOCC7 GJUKNLXEPPGIGY-NPPHJCHNSA-N SID24833216 769388 N, Y 0.61 0.81 1.01 10 6.65340625 10 6.65340625000001 4.59480458196965 4.5277390333589 Yes 1.46947653143874 2.12566721664111 C44H71ClN16O9 Cl.CC[C@@H](C)C(N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)C(N)CC(C)C RPDSFMZOTGZPGW-YHQFGBKUSA-N SID24833229 942241 N, Y 0.91 0.41 0.91 10 6.1815625 10 6.1815625 4.00697412586104 3.84912512536838 Yes 1.60596558923462 2.33243737463162 C46H72ClN17O7 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(nn4)[C@@H](N)CO)n5cc(nn5)[C@@H](N)Cc6ccc(O)cc6 BNDPOKYKVVIYNO-BKDIOZMSSA-N SID24833230 730025 N, Y 0.426666666666667 0.426666666666667 0.926666666666667 12 7.07881250000001 12 7.07881250000001 3.30729732787663 3.35863902416416 Yes 2.10764314029301 3.72017347583585 C45H76ClN17O7 Cl.CC[C@@H](C)C(N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(nn5)C(N)CC(C)C NEGABYRVGUTDNU-KTXDHVBVSA-N SID24833445 996450 N, Y 0.657058823529412 0.774705882352941 1.01 17 7.13542095588235 17 7.16019791666667 3.48779061551044 3.45702254156123 Yes 2.07120371087689 3.70317537510544 C46H71ClN16O7 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](Cc4ccc(O)cc4)n5cc(nn5)[C@@H](N)C(C)CC)n6cc(nn6)[C@@H](N)CO LEKPHDDWKFFLKG-YPTPMFJHSA-N SID24833450 816669 N, Y 0.0655555555555555 0.843333333333333 0.0655555555555555 18 6.07718303571429 18 6.07718303571429 4.60435952466099 4.58452179957799 No 1.32558711712827 1.4926612361363 C22H28N2O4S COc1ccc(cc1)N(C)S(=O)(=O)c2cccc(c2)C(=O)NCC3CCCCC3 SNHFHXYCVKUGRY-UHFFFAOYSA-N SID24833623 961524 N, Y 0.795714285714286 0.652857142857143 0.938571428571429 14 5.19410714285714 14 5.22145833333334 3.7297366251582 3.50165640606366 Yes 1.49113954307212 1.71980192726968 C49H77ClN16O6 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 ORKUREZSCAWYNJ-AHXMRRDLSA-N SID24833679 736712 N, Y 0.625384615384616 0.856153846153846 1.01 13 6.21809855769231 13 6.26228125 4.20513963872224 4.1919337825702 Yes 1.49388839967801 2.0703474674298 C45H67ClN16O9 Cl.CC[C@@H](C)C(N)c1cn(nn1)[C@@H](Cc2ccc(O)cc2)C(=O)N3CCN(CC3)c4nc(NCCOCCOCCOCC#C)nc(n4)N5CCN(CC5)C(=O)[C@H](CCC(=O)O)n6cc(nn6)C(N)CO CTZQODHUDJFVLG-OQKNGXMYSA-N SID24833680 933210 N, Y 0.76 0.885 1.01 16 7.07632734375 16 7.07881250000001 4.11407242295305 4.17744426890843 Yes 1.6945318822529 2.90136823109158 C44H71ClN16O9 Cl.CC[C@@H](C)C(N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)C(N)[C@H](C)CC NKNQXCZWYOZFLT-XAVROVCUSA-N SID24833698 854623 N, Y 0.617142857142857 0.724285714285714 0.831428571428571 28 7.09159598214286 28 7.08859711538462 4.00296166684948 3.93758803049518 Yes 1.800238384637 3.15100908488944 C43H73ClN16O6 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)CO UEFWSPWIMWIHQH-ORODDYLBSA-N SID24833739 1006844 N, Y 0.652857142857143 0.652857142857143 1.01 14 8.17003125 14 8.17003125 3.83879233873941 3.77936158490044 Yes 2.16174903259891 4.39066966509956 C36H54ClN11O6 Cl.CCC(C)[C@H](N)c1cn(nn1)[C@@H](Cc2ccc(O)cc2)C(=O)N3CCN(CC3)c4nc(NCCOCCOCCOCC#C)nc(n4)N5CCOCC5 ABKMWMMWNRVLFN-BZAQOFIFSA-N SID24833973 964303 Y 0.635 1.01 0.8225 16 6.52443750000001 16 6.52443750000001 3.2225539751628 3.1379657327516 Yes 2.07919335507813 3.38647176724841 C46H81ClN18O5 Cl.CCC(C)[C@H](N)c1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(nn5)[C@@H](N)CC(C)C IBHHECFJQLUOTH-BTOLYUENSA-N SID24833992 890405 N, Y 0.774705882352941 0.0688235294117647 1.01 17 8.3744375 17 8.3744375 4.33875628218633 4.31901223924257 Yes 1.93897054143765 4.05542526075743 C38H55ClN12O5 Cl.CCC(C)[C@H](N)c1cn(nn1)[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N4CCN(CC4)c5nc(NCCOCCOCCOCC#C)nc(n5)N6CCOCC6 WQSMTJITLFFKTH-WYQHTUKMSA-N SID24834005 813406 Y 0.779230769230769 1.01 0.779230769230769 13 5.87235714285714 13 5.87235714285714 4.27212625198118 4.19551026376747 Yes 1.39967650504182 1.67684687908967 C46H80ClN17O5 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(nn4)[C@@H](N)C(C)CC)n5cc(nn5)[C@@H](N)CC(C)C GNLGLYBOUPKARH-SATNQDHFSA-N SID24834009 806335 N, Y 0.676666666666667 0.26 1.01 12 7.4363125 12 7.4363125 4.73145288055611 4.72237519713658 Yes 1.57469751757739 2.71393730286342 C38H55ClN12O5 Cl.CC(C)C[C@H](N)c1cn(nn1)[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N4CCN(CC4)c5nc(NCCOCCOCCOCC#C)nc(n5)N6CCOCC6 KYMIHJPDZQRRFQ-VBQORPTDSA-N SID24834012 1031768 N, Y 0.635 0.4475 1.01 16 7.14703515625 16 7.16019791666667 3.64327352958646 3.6280948106531 Yes 1.97354211792986 3.53210310601357 C46H71ClN16O7 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](Cc4ccc(O)cc4)n5cc(nn5)[C@@H](N)CC(C)C)n6cc(nn6)[C@@H](N)CO GXPXAFBXWSEEDA-BKDIOZMSSA-N SID24834016 879258 N, Y 0.715882352941177 0.480588235294118 1.01 17 7.49954080882353 17 7.50421875000001 3.05044339425916 3.00371499407809 Yes 2.4983125112718 4.50050375592192 C45H76ClN17O7 Cl.CC[C@@H](C)C(N)c1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)C(N)[C@H](C)CC KOROPRLMXACKCH-DTERFURKSA-N SID24834031 803648 N, Y 1.01 0.26 1.01 8 8.10903125 8 8.10903125000001 4.12833837176315 3.73806106276081 Yes 2.16931481692034 4.3709701872392 C36H54ClN11O6 Cl.CC(C)C[C@H](N)c1cn(nn1)[C@@H](Cc2ccc(O)cc2)C(=O)N3CCN(CC3)c4nc(NCCOCCOCCOCC#C)nc(n4)N5CCOCC5 HSTJHXGJLHLAGE-YSUZTSSVSA-N SID24834065 884425 N, Y 0.652857142857143 0.724285714285714 1.01 14 7.13421428571429 14 7.14841586538462 3.35713353391523 3.26700543901555 Yes 2.18806365609806 3.88141042636907 C46H71ClN16O7 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)Cc5ccc(O)cc5)n6cc(nn6)[C@@H](N)CO IUULMZICTKKFFH-GOOFZZMHSA-N SID24834066 866848 N, Y 0.61 0.51 1.01 10 6.2335625 10 6.26228125 4.19574107964892 4.27000122124716 Yes 1.46657598570216 1.99228002875284 C45H67ClN16O9 Cl.CC[C@H](C)C(C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCC(=O)O)n4cc(nn4)C(N)CO)n5cc(nn5)C(N)Cc6ccc(O)cc6 KGEPZVAJKDTJDB-GZDVLKRASA-N SID24834067 928287 N, Y 0.0688235294117647 0.274705882352941 0.215882352941176 34 7.64788799894958 34 7.64792165898617 4.54685882253157 4.51267537097837 No 1.69476442027517 3.1352462880078 C24H23N5O4 COc1ccc(cc1OC)N2C(=O)\C(=C/NNc3nc(C)cc(C)n3)\c4ccccc4C2=O UUAVNSVBGOCXFV-UYRXBGFRSA-N SID24834111 1035850 N, Y 0.0688235294117647 0.539411764705882 0.304117647058824 17 5.37905330882353 17 5.44884375 4.54368113759322 4.49403678862345 No 1.21246086898835 0.95480696137655 C24H28ClN3O5S Cc1ccc(NC(=O)C2CCCN(C2)C(=O)c3ccc(Cl)cc3)cc1S(=O)(=O)N4CCOCC4 QPTGVYHGVNPVQP-UHFFFAOYSA-N SID24834837 961416 N, Y 0.0655555555555555 0.954444444444444 0.0655555555555555 18 4.96183965773809 18 4.96437841386555 4.73388843758234 4.73070253202711 No 1.04939559827667 0.233675881838438 C21H21N5O5S2 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2)c3ccc(cc3)S(=O)(=O)N4CCCC4 VGIDRYMGPXPSQL-UHFFFAOYSA-N SID24835786 883630 N, Y 0.233684210526316 0.536315789473684 0.167894736842105 76 5.69612453007519 76 5.65371961620469 6.84997769498519 6.85322269311152 Yes 7.07506678714958 0.824972406323159 -1.19950307690683 C23H25NO5 CCN1C\C(=C\c2ccc(OC)c(O)c2)\C(=O)\C(=C\c3ccc(OC)c(O)c3)\C1 UDVWXXKUVFFLEB-BUOZRGFLSA-N SID24836573 1684562 N, Y 0.173265306122449 0.112040816326531 0.683469387755102 49 5.0671637755102 49 5.07965638297872 5.17648895485855 5.16699185799901 Yes 0.983097423526015 -0.0873354750202866 C25H28BrN5O5S2 Br.O=C(N\N=C\c1sc(nc1c2ccccc2)N3CCOCC3)c4cccc(c4)S(=O)(=O)N5CCOCC5 SQGYMCPATAFBFV-DEGQLRSHSA-N SID24836581 908366 N, Y 0.04125 0.1975 0.54125 32 5.35672335379464 32 5.14079946428572 5.07331413243368 5.06544485827263 No 1.0148762069515 0.0753546060130867 C30H32N4O5S O=C(N1CCN(CCN2C(=O)c3cccc4cccc(C2=O)c34)CC1)c5ccc(cc5)S(=O)(=O)N6CCCCC6 DFOSWWAVLWHXHL-UHFFFAOYSA-N SID24837183, SID87225497 942618 N, Y 0.0484615384615385 0.933076923076923 0.125384615384615 26 6.55621380494506 26 6.59462674689441 5.63280687338622 5.63846128049316 No 1.16957914913936 0.95616546640125 C19H19ClN2O6S Clc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1S(=O)(=O)N4CCOCC4 QQKSXVUSWOGJSB-UHFFFAOYSA-N SID24837469 751356 N, Y 0.0688235294117647 0.657058823529412 0.186470588235294 17 5.85029884453781 17 5.77317678571428 5.31437402339258 5.29426580067277 No 1.0904584324007 0.47891098504151 C21H27N5O3S O=C(CN1CCN(CC1)c2ccccn2)Nc3cccc(c3)S(=O)(=O)N4CCCC4 XOBIILYMEWWDNP-UHFFFAOYSA-N SID24837531 809093 N, Y 0.163846153846154 0.933076923076923 0.317692307692308 13 5.80822458791208 13 5.80989806547618 4.44347125041228 4.38263674997915 Yes 1.32566269963027 1.42726131549703 C17H17ClN6O4S2 CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnnn2c3ccc(O)cc3)c1 FUCUSNUSKIZAIL-UHFFFAOYSA-N SID24837533 870359 N, Y 0.163846153846154 0.625384615384616 0.702307692307692 13 5.64039903846154 13 5.66303409090909 4.71837786005684 4.60950151420387 Yes 1.22855672646138 1.05353257670522 C24H29ClN2O6S2 CCN(c1ccccc1)S(=O)(=O)c2ccc(Cl)c(c2)C(=O)N(CC3CCCO3)C4CCS(=O)(=O)C4 PDGVQNKYYZNZMG-UHFFFAOYSA-N SID24837863 952413 N, Y 0.135 0.635 0.26 8 5.74131529017857 8 5.78272640306123 4.38933306134054 4.28868622052515 Yes 1.34836779976716 1.49404018253608 C23H26N6O4S COc1ccc(cc1c2nnc3c4ccccc4c(C)nn23)S(=O)(=O)N5CCN(CCO)CC5 CCIVPPJSMAQGMQ-UHFFFAOYSA-N SID24838779, SID7964880 867949 N, Y 0.26 0.47875 0.3225 32 5.1713984375 32 5.11978125 4.76945574677223 4.79164128793114 Yes 4.86666666666667 1.06848174609718 0.328139962068861 C22H25N3O5S CCOc1ccc(cc1)N(CC(=O)Nc2ccccc2C)S(=O)(=O)c3c(C)onc3C YEVJRXWTTKBASP-UHFFFAOYSA-N SID24838785, SID7964761 906325 Y 0.779230769230769 1.01 1.01 13 5.8217875 13 5.8161875 4.24202585284677 4.24865261355733 Yes 1.36894870657128 1.56753488644267 C44H64O24 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C/C)\C1CC(=O)OCC3C(C)C(CC3C(CO)CO)OC(=O)CC4\C(=C\C)\C(OC5OC(CO)C(O)C(O)C5O)OC=C4C(=O)OC QGVKUNWDVOEJOC-ONARIXCTSA-N SID24841411 906397 Y 1.01 1.01 0.76 8 5.435271875 8 5.3030625 2.96742650483232 2.74061038160278 Yes 1.93499321742284 2.56245211839722 C50H78O18 CC1OC(OC2C(O)C(O)COC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CCC7(CCC56C)C(=O)O)C3(C)CO)C(O)C(OC8OCC(OC(=O)C)C(OC(=O)C)C8O)C1O YWTUZIXCNQDLDQ-UHFFFAOYSA-N SID24841414 751633 N, Y 0.22875 0.85375 0.16625 32 5.11773454241071 32 5.08566979166667 4.39545796863646 4.39553480213744 Yes 1.15700819595232 0.690134989529226 C25H30N4O3 CCOC(=O)C1CCCCN1C(=O)CCc2c(C)nc3cc(nn3c2C)c4ccccc4 NNAXODQWZRUYLQ-UHFFFAOYSA-N SID26513830, SID7967913 823232 N, Y 0.0933333333333333 0.343333333333333 0.843333333333333 12 5.22443303571429 12 5.13755357142858 4.64534005333348 4.58437200915143 Yes 1.12066681350747 0.55318156227715 C29H30N4O7 CC(C)C(OC(=O)C)C1=Nc2ccccc2C(=O)N1C3CC4(OC3=O)C5N(O)C(C)(C)C(=O)N5c6ccccc46 CYNVLFGDEQQUPE-UHFFFAOYSA-N SID26657814 824353 N, Y 0.0801754385964912 0.0450877192982456 0.115263157894737 57 5.23833949456976 57 5.24304611717372 3.77721237610122 3.79555664761802 Yes 1.38136421187762 1.4474894695557 C17H20Cl2N4O4S CCN(CC)S(=O)(=O)c1cc(NC(=O)CN2N=CC(=C(Cl)C2=O)Cl)ccc1C GTDVORMDEDMSEB-UHFFFAOYSA-N SID26658090 1012785 N, Y 0.0655555555555555 0.398888888888889 0.287777777777778 18 4.99442080026455 18 4.97776915922619 4.72046559436207 4.65439357742325 No 1.06947748969308 0.32337558180294 C23H25N3O5S2 COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3sccc3C)ccc2N4CCOCC4)cc1 WGZZCOFPINTINO-UHFFFAOYSA-N SID26658109 866675 N, Y 0.232222222222222 0.232222222222222 0.232222222222222 9 4.89272916666667 9 4.97774107142857 4.61960430036008 4.44784289788022 Yes 1.11913599147148 0.529898173548353 C20H18N2O5S2 O=C1N=C(S/C/1=C\c2ccccc2OS(=O)(=O)c3ccccc3)N4CCOCC4 FLKSVTVWDJVPKR-JXAWBTAJSA-N SID26659427 884667 N, Y 0.152857142857143 0.224285714285714 0.581428571428571 14 6.86894866071429 14 6.87024759615385 4.29286138918617 4.18303034309546 Yes 1.64240921835385 2.68721725305839 C26H27ClN4O5 C\C=C(\C)/C(=O)Nc1cccc(c1)C2=NOC3(C[C@@H](N(C3)C(=O)COc4ccc(Cl)cc4)C(=O)N)C2 UNBYRFPUUKYJNQ-OISWEYFZSA-N SID26659694 1024333 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.06333482142857 3 5.22039285714286 4.36870679094673 3.96161149856004 Yes 1.31774477609436 1.25878135858282 C25H22N2O7S CC(=O)N\C(=C\c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)\C(=O)Nc3ccc(cc3)C(=O)O CAFFQDYTCQFCNW-HZHRSRAPSA-N SID26660921 823863 N, Y 0.0794444444444445 0.871111111111111 0.204444444444444 72 5.49650694444445 72 5.49650694444444 4.20222992263437 4.19140151240066 Yes 1.31137685764117 1.30510543204378 C21H20N2O6S CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c2cc(nc3ccccc23)c4occc4 UXNPKIAJFNEKGZ-UHFFFAOYSA-N SID26661307, SID85285647, SID89852547 881471 N, Y 0.0534782608695652 0.749130434782609 0.270869565217391 23 5.05135099637681 23 5.05135099637681 4.15461026202103 4.19466505287312 No 1.20423226472324 0.856685943503694 C21H26N4O8S Cc1ccc(cc1NC(=O)CNCc2cccnc2)S(=O)(=O)N3CCOCC3.OC(=O)C(=O)O GYOIRLYWPIRHDU-UHFFFAOYSA-N SID26661620 902416 N, Y 0.926666666666667 0.176666666666667 0.51 12 6.33668098958333 12 6.27996004464285 4.27855733419083 4.24208382403542 Yes 1.48039508532597 2.03787622060743 C23H27N7O3 COc1ccccc1Nc2nc(N)nc(CN3CCN(Cc4ccc5OCOc5c4)CC3)n2 ZQBGOXOXAGECKF-UHFFFAOYSA-N SID26662407 1302976 N, Y 0.0554545454545455 0.0554545454545455 0.282727272727273 22 5.84121354166667 22 5.92064895833333 3.67129505812333 3.61450501672227 No 1.63802482800324 2.30614394161106 C20H22N4O5 CCOC(=O)C1=CC2=C(N=C3N(C=CC=C3C)C2=O)N(CCOC)/C/1=N\C(=O)C WWOHXVRNFUADNZ-UZYVYHOESA-N SID26662473 1679660 N, Y 0.705652173913044 0.575217391304348 0.966521739130435 23 5.6247734375 23 5.6247734375 3.7036189134215 3.48628343543019 Yes 1.61340107357219 2.13849000206981 C40H51NO14 COC(=O)C1C(O)C(C)C(O)C(C)\C=C/C=C(\C)/C(=O)Nc2c(C)c(OC(=O)C)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(=C\C(C)(O)C(O)C(C)C1O)\C JDECNKBYILMOLE-VWSKNAGGSA-N SID26664290 1032611 Y N, Y 0.151104294478528 1.00386503067485 0.0406748466257669 163 5.29996267893661 163 mild 5.405625 5.29635350177304 4.27561630494172 4.29257599002024 No 1.23384035928228 1.0037775117528 C11H13N5O4 CN1CCN(CC1)c2ccc(c3no[n+]([O-])c23)[N+](=O)[O-] MWFZDJLPWDCQIL-UHFFFAOYSA-N SID125690, SID174007086, SID26664933, SID50109377 912644 Y Y 0.297128712871287 1.01 0.406039603960396 101 5.04262706270627 101 mild 5.02457142857143 5.05960795068027 3.4473440494277 3.41567067986583 Yes 1.48129267276991 1.64393727081444 C27H16Cl2N2O4S2 CC(=O)c1sc2N(C(=S)N(C(=O)c2c1OC(=O)c3ccc(Cl)cc3Cl)c4ccccc4)c5ccccc5 MSLAPUVHAQOMIR-UHFFFAOYSA-N SID26665023, SID514161 1287471 Y N, Y 0.163061224489796 0.887551020408163 0.0406122448979592 98 5.14726488247085 98 mild 6.037 5.72037601686508 2.02031979376996 2 No 2 2.86018800843254 3.72037601686508 C17H16N2 CN(C)c1cccc(\C=C(/C#N)\c2ccccc2)c1 JDZSJXYNKBVSLD-LFIBNONCSA-N SID26665050, SID512196 796576 N, Y 0.0910810810810811 0.037027027027027 0.46945945945946 37 5.57271561732187 37 5.68698592914438 4.43575907462059 4.45357717805671 Yes 1.27694787847504 1.23340875108767 C27H19N7O5 [O-][N+](=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)c(c3)[N+](=O)[O-])c2c1 YUOOWNPVFAMPNZ-UHFFFAOYSA-N SID26666154 1698636 N, Y 0.191818181818182 0.646363636363636 0.282727272727273 11 5.91450487012987 11 5.91450487012987 4.11506726427395 4.11506726427395 Yes 1.43728024119513 1.79943760585592 C22H22N2O6 COc1ccc(cc1OC)\C(=N\OC(=O)C)\c2nccc3cc(OC)c(OC)cc23 UHXOXKHDVXSWTO-FLFQWRMESA-N SID26666456 790457 Y 0.129047619047619 1.01 0.248095238095238 42 5.17647321428571 42 5.14987980769231 5.03741001298534 5.00136914426594 Yes 1.02969400161087 0.148510663426367 C28H30N4O3 COc1ccc(NC(=O)C)cc1NC(=O)CN2CCN(CC2)C3c4ccccc4c5ccccc35 ZYGYCMUYEJACGI-UHFFFAOYSA-N SID26670718, SID4242089 934783 Y 0.843333333333333 1.01 0.926666666666667 12 8.55755803571431 12 8.55755803571431 4.43274463071809 4.37434507774481 Yes 1.95630611751512 4.1832129579695 C43H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C ZDZOTLJHXYCWBA-BSEPLHNVSA-N SID26719693, SID49681585 880790 N, Y 0.799473684210526 0.746842105263158 1.01 19 6.6748125 19 6.6748125 3.67584214617795 3.5669553419878 Yes 1.87129130029429 3.1078571580122 C46H62N4O11 CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4C(=C(NC(=O)C(=CC=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)C5=NC6(CCN(CC(C)C)CC6)N=C5c4c3C2=O)O AZFBLLCNOQPJGJ-OZFKZPMASA-N SID26719829, SID49681785 890942 N, Y 0.652857142857143 0.51 1.01 14 7.0971875 14 7.0971875 3.55617446830344 3.51010359945888 Yes 2.02193106240343 3.58708390054112 C43H51N3O11 CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=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)c5c(nc6cc(C)ccn56)c4c3C2=O NZCRJKRKKOLAOJ-IIBMFGDOSA-N SID26719831, SID49681780 857276 N, Y 0.91 0.41 1.01 10 5.633345 10 5.63930937500001 3.57583442707007 3.63767226804785 Yes 1.55025218311553 2.00163710695216 C42H69ClN16O8 Cl.CC[C@@H](C)C(N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)C([C@@H](C)CC)n5cc(nn5)C(N)CO DENIXUDKABYIME-NEGUKYNZSA-N SID26724157 840249 N, Y 0.555454545454546 0.555454545454546 1.01 11 6.10563352272727 11 6.13464236111111 3.82759469317595 4.02513086436747 Yes 1.52408519569342 2.10951149674364 C45H67ClN16O9 Cl.CC[C@H](C)C(C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCC(=O)O)n4cc(nn4)C(N)Cc5ccc(O)cc5)n6cc(nn6)C(N)CO RFDOXFVJJCQCPJ-GZDVLKRASA-N SID26724166 873354 Y 0.832222222222222 1.01 0.721111111111111 45 6.64359178571429 45 6.62807101328904 4.40335073435877 4.39839594299319 Yes 1.50692913943953 2.22967507029585 C33H36O10 C[C@@H]1C[C@@H](OC(=O)CC(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H]4OC(=O)C(=C)[C@H]24)[C@@H]5[C@H](OC(=O)C5=C)[C@@]6(C)[C@@H]1C=CC6=O QVSZUKCANRYAAD-ROVUIATPSA-N SID26725236 968977 N, Y 0.714545454545455 0.0781818181818182 0.737272727272727 44 4.86955681818182 44 4.98671381578947 3.37076324931561 3.35051027369974 Yes 1.48834458289334 1.63620354208973 C32H26O10 COc1ccc(cc1)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2C4[C@H](Oc5cc(O)cc(O)c5C4=O)c6ccc(OC)cc6 BTCICADMSGBCKA-VGVWILAUSA-N SID26725280 788233 N, Y 0.691818181818182 0.873636363636364 0.828181818181818 22 5.51662215909091 22 5.6126796875 2.3600060066912 2.28065500930607 Yes 2.46099461102087 3.33202467819393 C25H31N3O9S CCCCS(=O)(=O)N1[C@@H](C[C@@]23[C@@H](N(C)c4ccc(OC)cc24)C(=C(N=C13)C(=O)OC)C(=O)OC)C(=O)OC NINQMRVSOYKVAZ-SZUKKWSHSA-N SID26725446, SID26756124 916415 N, Y 0.555454545454546 0.282727272727273 0.919090909090909 11 6.28815198863636 11 6.373265625 3.63948321182139 3.32975232468649 Yes 1.91403594127682 3.04351330031351 C28H29N3O10S COC(=O)[C@@H]1C[C@@]23[C@@H](N(C)c4ccc(OC)cc24)C(=C(N=C3N1S(=O)(=O)c5ccc(OC)cc5)C(=O)OC)C(=O)OC BHMGEAMCQFZBEQ-GTFGCAHESA-N SID26725549, SID26756148 885244 N, Y 0.76 0.51 1.01 4 5.162515625 4 5.8669375 4.18019215419976 3.90241729151994 Yes 1.50341110694364 1.96452020848006 C28H44N10O6 C[C@@H](C(=O)N1CCN(CC1)C(=O)OC(C)(C)C)n2cc(nn2)c3cn(nn3)[C@@H](C)C(=O)N4CCN(CC4)C(=O)OC(C)(C)C QDYJUZRDCDGOMP-PMACEKPBSA-N SID26728386 886037 N, Y 0.047037037037037 0.343333333333333 0.343333333333333 27 6.29373726851852 27 6.29373726851852 4.05042174171331 4.01675722499442 No 1.56687021793488 2.2769800435241 C28H30N4O6 O=C1CC(=O)N(Cc2ccccc2)C(=O)N1CCCCCCN3C(=O)CC(=O)N(Cc4ccccc4)C3=O LDOAJMMPAQIEEG-UHFFFAOYSA-N SID26729861 725144 N, Y 0.167894736842105 0.325789473684211 0.167894736842105 19 5.16523731203008 19 5.1671171875 5.52605022612824 5.47218491365314 Yes 0.944251202953322 -0.305067726153143 C25H35N5O4 CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N2CCN(CC2)c3ccccc3)C(=O)OC(C)(C)C PKEOPJVEFFIGSA-IBGZPJMESA-N SID26732517 775290 N, Y 0.124285714285714 0.152857142857143 0.638571428571429 35 6.12363050595238 35 6.27201578776042 4.8304906523504 4.88341754320421 Yes 1.28434968590564 1.38859824455621 C31H38N4O6 CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C JJOJBADKVUQOSE-GOTSBHOMSA-N SID26732535 942038 Y N, Y 0.227391304347826 0.644782608695652 0.114347826086957 115 6.72214956521739 115 potent 6.74575 6.74574999999999 5.16419338554144 5.16141771721597 Yes 1.30695680326346 1.58433228278402 C22H20ClN3O5 Cl.CCC1(OC(=O)CN)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O DPGPIFODEPGGKB-UHFFFAOYSA-N SID26732561, SID484672 792567 Y Y 0.247113402061856 1.01 0.113092783505155 97 5.1854665753866 97 mild 5.658625 5.57664666193182 4.70715921736805 4.71859907256662 Yes 1.18184371593547 0.858047589365198 C22H18O8 COc1cc(cc(OC)c1OC)C(=O)c2cocc2C(=O)c3ccc4OCOc4c3 VYYTXYSWNCYNIT-UHFFFAOYSA-N SID26732567, SID424386 945565 Y N, Y 0.281186440677966 0.74728813559322 0.0269491525423729 118 5.29621079751816 118 potent 6.578875 6.367795703125 2.00332062506817 2 No 2 3.1838978515625 4.367795703125 C19H23N3O4 COc1cccc2CC3C4C(CC(C(C#N)N3C(CO)c12)N4C)C(=O)O YGWHMSNGVVTUIT-UHFFFAOYSA-N SID26732569, SID484717 994921 N, Y 0.893333333333333 0.776666666666667 0.86 60 5.24969598710318 60 5.2302658234127 5.46274569824863 5.46484677135006 Yes 5.5425 0.957074560778689 -0.234580947937363 C32H32O13S COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(OC4OC5COC(OC5C(O)C4O)c6cccs6)c7cc8OCOc8cc27 NRUKOCRGYNPUPR-UHFFFAOYSA-N SID174007369, SID26732588 941221 N, Y 0.81 0.51 0.71 10 4.93327455357143 10 5.05347767857143 2.98259820909547 2.99839756954129 Yes 1.68539280111027 2.05508010903014 C28H32N8O6 NCCNC(=O)Cc1cccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)cc2)c1 HVJGNAHENNXYLP-QZHHGCDDSA-N SID26732602 840903 Y Y 0.903899204244032 1.01 0.352175066312997 377 6.43987781898643 377 potent 6.426375 6.43857338425713 2.3384921375714 2.31935261408903 Yes 2.77602178519371 4.1192207701681 C22H30Cl2N4O6 Cl.Cl.OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 ZAHQPTJLOCWVPG-UHFFFAOYSA-N 1,4-dihydroxy-5,8-bis(2-(2-hydroxyethylamino)ethylamino)anthracene-9,10-dione dihydrochloride, MITOXANTRONE HYDROCHLORIDE, Mitoxantrone Hydrochloride, Mitoxantrone diHCl, Mitoxantrone dihydrochloride, Mitoxantrone hydrochloride, SID144203748, SID170465183, SID26747571, SID26747572, SID26747573, SID50106605, SID50122901, SID50122902, SID56424031, SID572869, SID85273759 MITOXANTRONE DIHYDROCHLORIDE 1017883 N, Y 0.867142857142857 0.867142857142857 1.01 14 6.6748125 14 6.6748125 4.46071513590356 4.59172653233193 Yes 1.45366072064622 2.08308596766807 C48H72O14 CCC(C)C1O[C@@]2(CC3CC(C\C=C(/C)\[C@H](OC4CC(OC)C(O[C@H]5CC(OC)[C@@H](O)C(C)O5)C(C)O4)[C@@H](C)\C=C\C=C\6/COC7C(O)C(=C[C@H](C(=O)O3)[C@@]67O)C)O2)C=CC1C RRZXIRBKKLTSOM-OONFELHKSA-N SID26747788 7767 Y 0.145135135135135 1.01 0.226216216216216 37 6.48928571428574 37 6.48928571428573 6.28171929584311 6.28077827532278 Yes 6.42 1.03319770732589 0.208507438962951 C22H25NO6 COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C IAKHMKGGTNLKSZ-UHFFFAOYSA-N SID174007360, SID26747941, SID49671357 748696 Y 1.01 1.01 1.01 12 7.39812500000002 12 7.39812500000002 3.78976279757456 3.62313256252786 Yes 2.04191397149387 3.77499243747216 C41H64O13 CC1O[C@H](CC(O)[C@H]1O)O[C@@H]2C(O)C[C@H](O[C@@H]3C(O)C[C@@H](OC4CC[C@]5(C)[C@H](CCC6C5CC[C@]7(C)C(CC[C@@]67O)C8=CC(=O)OC8)C4)OC3C)OC2C WDJUZGPOPHTGOT-OEMKLGCTSA-N SID26747991 739314 Y 0.787777777777778 1.01 1.01 9 8.25714583333334 9 8.25714583333334 3.38796022651753 3.30579517587627 Yes 2.49777901958025 4.95135065745707 C37H67NO13 CCC1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)C(C)O2)C(C)[C@@H](O[C@@H]3OC(C)CC(C3O)N(C)C)[C@@](C)(O)CC(C)C(=O)[C@@H](C)C(O)[C@]1(C)O ULGZDMOVFRHVEP-GLUDRREGSA-N SID26748027 996164 N, Y 0.0621739130434783 0.992608695652174 0.29695652173913 115 5.18570633540373 115 5.21238301158302 4.95395577478359 4.96327883471006 No 1.05018943830656 0.249104176872957 C49H43N3O6 CN(C)c1ccc2c(ccc(\C=C\c3cc(C)n(c3C)c4ccccc4)[n+]2C)c1.OC(=O)c5cc6ccccc6c(Cc7c(O)c(cc8ccccc78)C(=O)[O-])c5O ZFWFZMYQXOKWIY-UHFFFAOYSA-M Pyrvinium pamoate(2:1 ratio salt), SID26748230, SID56463155 875256 N, Y 0.362941176470588 0.715882352941177 0.892352941176471 17 7.59764233193277 17 7.59764233193277 4.28278817406379 4.24173545450809 Yes 1.7911636436115 3.35590687742468 C30H44O9 COC1C(O)C(C)O[C@H](OC2CC[C@]3(C=O)[C@H](CCC4C3CC[C@]5(C)C(CC[C@@]45O)C6=CC(=O)OC6)C2)C1O PMTSPAGBAFCORP-ADNDTNTPSA-N SID26748486 747503 N, Y 0.685675675675676 0.550540540540541 0.955945945945946 37 7.94747767857144 37 7.94747767857144 2.9238428868075 2.87451354896491 Yes 2.76480786859859 5.07296412960653 C52H97NO18S CCCCCCCCCCCCOS(=O)(=O)O.CCC1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)C(C)O2)C(C)[C@@H](OC3OC(C)CC([C@H]3OC(=O)CC)N(C)C)[C@@](C)(O)CC(C)C(=O)[C@@H](C)C(O)[C@]1(C)O AWMFUEJKWXESNL-AQLKZWJCSA-N SID26748535 781253 N, Y 1.01 0.885 1.01 8 6.878028125 8 6.88796875 4.87207103873975 4.97539341629631 Yes 1.38440685462968 1.91257533370369 C49H76O20 C[C@H]1O[C@H](CC(OC(=O)C)[C@@H]1O[C@H]2OC(CO)C(O)C(O)C2O)O[C@@H]3C(O)C[C@H](O[C@@H]4C(O)C[C@@H](OC5CC[C@]6(C)C(CCC7C6CC(O)[C@@]8(C)C(CC[C@@]78O)C9=CC(=O)OC9)C5)OC4C)OC3C JAYAGJDXJIDEKI-CEUMLACRSA-N SID26748556 978492 N, Y 1.01 0.51 1.01 2 6.2745897556391 2 6.2745897556391 5.2168128624183 5.2168128624183 Yes 1.20276305114201 1.0577768932208 C37H63NaO10 [Na+].CC[C@@]1(O)OC(C(C)CC1C)C2CC(C)C(O2)[C@]3(CC)CCC(O3)[C@@]4(C)CCC5(CC(O)[C@H](C)[C@H](O5)C(C)C(OC)[C@@H](C)C(=O)[O-])O4 GYPNBQUSNIBSGD-ZFSGRZELSA-M SID26748655 907532 Y 1.01 1.01 1.01 4 7.72553125 4 7.72553125 3.77982169757509 3.73754428195478 Yes 2.06700728264267 3.98798696804522 C43H74N2O14 COC1C(O)CC(=O)OC(C)C\C=C\C=C\[C@@H](OC2CCC(C(C)O2)N(C)C)C(C)C[C@@H](CC=O)[C@@H]1O[C@H]3OC(C)[C@H](O[C@@H]4C[C@@](C)(O)C(O)C(C)O4)C(C3O)N(C)C ACTOXUHEUCPTEW-TWGSDUMKSA-N SID26748802 738791 N, Y 0.91 0.81 1.01 10 5.77740625 10 5.77740625 4.82114733061077 4.83649346155898 Yes 1.19454441444396 0.94091278844102 C43H63NO11 COC1CC(O[C@@H]2[C@@H](C)\C=C\C=C\3/COC4\C(=N/O)\C(=C[C@H](C(=O)OC5CC(C\C=C\2/C)O[C@@]6(CCC(C)C(O6)C7CCCCC7)C5)[C@@]34O)C)OC(C)C1O AFJYYKSVHJGXSN-ZIXBICGTSA-N SID26748830 938928 N, Y 0.76 0.176666666666667 1.01 12 5.38807142857143 12 5.38807142857143 2.95082997376949 2.95547547114644 Yes 1.82308108498068 2.43259595742499 C21H27N7NaO17P3 [Na+].NC(=O)c1ccc[n+](c1)[C@@H]2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(C(OP(=O)(O)[O-])C3O)n4cnc5c(N)ncnc45)C(O)C2O JNUMDLCHLVUHFS-TVWLYHAISA-M SID26748848 817945 Y 0.885 1.01 1.01 8 7.21200000000001 8 7.21200000000001 4.67801619545383 4.64904730857985 Yes 1.55128556912945 2.56295269142016 C47H51NO14 CC(=O)OC1C(=O)[C@@]2(C)C(O)CC3OC[C@]3(OC(=O)C)C2C(OC(=O)c4ccccc4)[C@]5(O)CC(OC(=O)C(O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RCINICONZNJXQF-JRHLFDKGSA-N SID26748852 784504 Y 1.01 1.01 0.885 16 5.96517522321429 16 5.96517522321429 5.79026085070149 5.53765321401227 Yes 1.07720274142849 0.427522009202025 C29H42O10 CC1O[C@@H](OC2CC[C@@]3(C=O)C4CC[C@]5(C)C(CC[C@@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)C(O)C(O)C1O HULMNSIAKWANQO-YTAWPYACSA-N SID26748883 1068908 N, Y 0.797878787878788 0.616060606060606 0.97969696969697 33 8.27778125000001 33 8.27778125000001 4.18128439448116 3.71221300425486 Yes 2.22987776846646 4.56556824574515 C38H69NO13 CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC AGOYDEPGAOXOCK-UHFFFAOYSA-N 6-(4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-7-methoxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione, SID174007179, SID26748940 779294 N, Y 1.01 0.41 1.01 5 6.62627678571429 5 6.62627678571429 4.9665119811466 5.01121836133175 Yes 1.32228857493916 1.61505842438254 C44H65N5O10 CCC1OC(=O)C(C)C(=O)C(C)[C@@H](OC2OC(C)CC(C2O)N(C)C)C(C)(OC)C3(CCCn4cnc(c4)c5cccnc5)CC(C)C(=O)C(C)C6N(C3)C(=O)O[C@]16C UCIFBTVVKUPPCC-ICPKOPSMSA-N SID26749013 916338 Y 1.01 1.01 1.01 3 6.38954017857144 3 6.38954017857144 4.55186425904784 4.55186425904784 Yes 1.40371940263175 1.8376759195236 C43H75NO16 CCOC(=O)CCC(=O)O[C@H]1C(O[C@@H]2C(C)[C@H](O[C@H]3C[C@@](C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)C(O)[C@H](C)C(=O)C(C)C[C@]2(C)O)OC(C)CC1N(C)C NSYZCCDSJNWWJL-BOLVIHFDSA-N SID26749231 1015948 Y 0.867142857142857 1.01 1.01 14 7.75116666666667 14 7.75116666666667 5.25963891764787 5.35479584533594 Yes 1.44751861519015 2.39637082133073 C46H60N4O13S CC[C@@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@](O)(C(OC(=O)C)[C@]8(CC)C=CCN9CC[C@@]67C89)C(=O)OC)C1.OS(=O)(=O)O KDQAABAKXDWYSZ-KQCUNQFMSA-N SID26749275 779406 Y 0.343333333333333 1.01 0.867142857142857 21 5.8146399659864 21 5.8146399659864 4.70309731821973 4.83671855605427 Yes 1.20218695766534 0.977921409932126 C30H46O8 COC1C(O)C(C)O[C@@H](OC2CC[C@]3(C)[C@H](CCC4C3CC[C@]5(C)C(CC[C@@]45O)C6=CC(=O)OC6)C2)C1O VPUNMTHWNSJUOG-MSXBREHESA-N SID26749277 900430 N, Y 1.01 0.76 1.01 8 6.0469375 8 6.04693750000001 4.64521740932919 4.35762004556492 Yes 1.38766974558841 1.68931745443509 C43H54O18 COC(=O)CC1C2(C)CC34OC5(C)O[C@]6(C(OC(=O)C)[C@]3(O)C2OC(=O)C(C)C)C7\C(=C(\O)/C(C)C)\C(=O)OC(c8cocc8)[C@]7(C)C(OC(=O)C)C(OC(=O)C)[C@]6(O5)[C@@]14C KVAGRMDUXLYLAZ-XUJLLCGPSA-N SID26749362 1016236 N, Y 1.01 0.176666666666667 1.01 12 6.6045 12 6.6045 3.65252947182245 3.60300924787299 Yes 1.83305108192518 3.00149075212701 C38H50O16 CCC(C)C(O)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(=O)CC(c3cocc3)[C@@]12C)[C@@]4(C)C(CC(=O)O[C@@](C)(COC(=O)C)C4CC(=O)OC)OC(=O)C LRLMYQFHTXHFRH-YRQJZTFHSA-N SID26749377 959085 N, Y 0.724285714285714 0.581428571428571 1.01 7 6.6045 7 6.6045 4.5128711528077 4.5128711528077 Yes 1.46348073684554 2.0916288471923 C40H52O17 CCC(C)C(OC(=O)C)C(=O)OC1C(OC=O)C(C(=C)C2(O)C(=O)CC(c3cocc3)[C@@]12C)[C@@]4(C)C(CC(=O)O[C@@](C)(COC(=O)C)C4CC(=O)OC)OC(=O)C NIDUTZAIIODVCH-KMYLBDCISA-N SID26749378 1548508 N, Y 1.01 0.343333333333333 1.01 9 6.51340625 9 6.51340625000001 3.91340725959474 3.83816299408165 Yes 1.6970113723788 2.67524325591836 C41H52O17 CCC(C)C(=O)O[C@@H]1C[C@@]2(C)C(OC(=O)CC23OC4(C)O[C@@]15[C@@]6(C)C(CC(=O)OC)C7(C)CC6(O)[C@](O)(C7OC(=O)C8(C)OC8C)C(OC(=O)C)[C@@]35O4)c9cocc9 HPSILLNWMJOWNM-YSWLTXCCSA-N SID26749380 1029825 N, Y 0.898888888888889 0.676666666666667 1.01 9 5.61784375 9 5.61784375000001 4.00795471506029 3.99966384835705 Yes 1.40457897538256 1.61817990164296 C43H56O17 CCC(C)C(=O)OC1C[C@@]2(C)C(OC(=O)CC23OC4(C)OC15[C@@]6(C)C(CC(=O)OC)[C@@]7(C)CC6(O)[C@@](O)(C7OC(=O)C8(C)OC8C)C(OC(=O)C(C)C)C35O4)c9cocc9 BUVRFGBECZFCRL-LBOHAAKCSA-N SID26749433 780664 N, Y 0.833529411764706 0.715882352941177 1.01 17 5.8916875 17 5.8916875 4.28748513352965 4.15139927878205 Yes 1.41920521355598 1.74028822121795 C43H58O16 COC1C(OC(=O)C(C)C)[C@]2(C)C(OC(=O)\C(=C(/OC)\C(C)C)\C2[C@@]34OC5(C)OC67CC(C)(C(CC(=O)OC)[C@]6(C)[C@@]13O5)C(OC(=O)C)[C@@]7(OC)C4OC)c8cocc8 UXEQRVDJXHNPFC-HWYKJCSVSA-N SID26749455 739825 N, Y 0.867142857142857 0.295714285714286 0.438571428571429 7 7.73446875000001 7 7.73446875000001 5.06082383322935 5.06082383322935 Yes 1.52830230904611 2.67364491677066 C28H40O10 COC(=O)C1OC(=O)C2OC23[C@@]1(C)CCC4[C@]5(C)C(CC(OC(=O)C)C(C)(C)C5CC(O)[C@@]34C)OC(=O)C HJESSLHNQMBHEX-PFQXXEIDSA-N SID26749457, SID26749458 979285 N, Y 0.362941176470588 0.774705882352941 1.01 17 7.7392706407563 17 7.7392706407563 4.44264834873592 4.50620293954883 Yes 1.71747050556298 3.23306770120747 C30H44O9 COC1CC(OC2CC[C@@]3(C=O)C4CC[C@]5(C)C(CC[C@@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)OC(C)C1O XQCGNURMLWFQJR-DUCAXLMUSA-N SID26749462 1359435 Y 0.892352941176471 1.01 0.951176470588235 17 5.89728571428571 17 5.89728571428571 3.20413342601197 3.10244321530165 Yes 1.90085210430268 2.79484249898406 C41H64O14 CC1OC(CC(O)C1O)O[C@@H]2C(O)CC(O[C@@H]3C(O)C[C@@H](OC4CC[C@]5(C)[C@H](CC[C@H]6[C@@H]5CC[C@]7(C)C(C(O)C[C@@]67O)C8=CC(=O)OC8)C4)OC3C)OC2C LKRDZKPBAOKJBT-SNXTUQRFSA-N SID26749664 751508 N, Y 0.743333333333333 0.676666666666667 1.01 15 7.0971875 15 7.0971875 3.50335697708609 3.44494381971215 Yes 2.06017510630784 3.65224368028785 C43H51N3O11 COC1\C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C\C(C)C(O)[C@@H](C)C(O)C(C)[C@@H](OC(=O)C)C1C)\C)c5c(nc6cc(C)ccn56)c4c3C2=O NZCRJKRKKOLAOJ-KWAVSSAWSA-N SID26749859 819012 Y 0.898888888888889 1.01 1.01 18 5.92433194444445 18 5.92875 4.39186874504793 4.44865597971271 Yes 1.33270588398766 1.48009402028729 C47H79NO21 CC1CC[C@]2(NC1)OC3C4CCC5CC(CC[C@@]5(C)C4CC[C@]3(C)C2C)O[C@H]6O[C@@H](CO)[C@H](O[C@@H]7OC(CO)[C@H](O)[C@@H](OC8OCC(O)[C@@H](O)[C@@H]8O[C@H]9OC(CO)C(O)C(O)C9O)C7O)C(O)C6O FSQXVCNWJMITHZ-RVEONLAOSA-N SID26749860 859638 N, Y 0.09 0.89 0.25 25 6.585794 25 6.585794 5.36767393943849 5.36335023951467 Yes 1.22792540220084 1.22244376048533 C22H22O8 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4c(O)c5OCOc5cc24 HLBPOYVRLSXWJJ-UHFFFAOYSA-N SID26749983, SID26753779, SID92763398 778872 N, Y 1.01 0.176666666666667 1.01 6 7.93668750000001 6 7.93668750000001 2.5435854846239 2.20136784594839 Yes 3.60534361152202 5.73531965405162 C46H80N2O13 CCC1OC(=O)C[C@H](O)C(C)[C@@H](O[C@@H]2OC(C)C(O)C(C2O)N(C)C)C(CCN3CC(C)CC(C)C3)CC(C)C(=O)\C=C\C(=C/[C@@H]1COC4OC(C)C(O)C(OC)C4OC)\C JTSDBFGMPLKDCD-TYTQWNPCSA-N SID26750020 1548506 N, Y 1.01 0.51 1.01 14 5.30456473214286 14 5.30456473214286 3.22746969341223 3.0194874021131 Yes 1.75677657354378 2.28507733002976 C41H66O12 C[C@@H]1OC(OC2C(O)C(O)COC2OC3CC[C@]4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CC[C@]7(CCC56C)C(=O)O)[C@]3(C)CO)C(O)C(O)C1O KEOITPILCOILGM-MOTZQAOMSA-N SID26750052 752827 N, Y 0.464545454545455 0.282727272727273 1.01 11 5.42991964285714 11 5.42991964285714 4.04684150780395 4.04684150780395 Yes 1.34176730973676 1.38307813505319 C38H45NO15 COc1ccc(O[C@H]2C=C[C@H](O[C@H]2COC(=O)CC\C(=N\O[C@@H]3O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)\C)c4ccccc4)cc1 DGDRGFZSXJAFLE-UOWMMUHJSA-N SID26750887 1017672 N, Y 0.464545454545455 0.100909090909091 0.464545454545455 11 6.27449737394958 11 6.27449737394958 5.20425586233794 5.20425586233794 Yes 1.20564736629433 1.07024151161164 C31H35NO9 COc1ccc(O[C@H]2C=C[C@H](O[C@H]2CO\N=C/C[C@H]3O[C@@H](COC(=O)C)[C@@H](OC(=O)C)C=C3)c4ccccc4)cc1 MQNNNZGEMDJYCT-KWIQQJCOSA-N SID26750904 1014485 N, Y 0.343333333333333 0.232222222222222 1.01 9 6.03156448412699 9 6.031564484127 3.73600129577213 3.73600129577213 Yes 1.61444389512195 2.29556318835487 C38H42N2O15 CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4[C@H]3C(=O)N(C4=O)c5cccc(Oc6ccccc6)c5)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C FEBNZTBVEOLTCY-CZRBFUHISA-N SID26751256 1016485 N, Y 0.625384615384616 0.163846153846154 1.01 13 6.16389423076923 13 6.16389423076923 2.58825213008733 2.58825213008733 Yes 2.38148909803515 3.5756421006819 C34H40N2O16 CC(=O)OC[C@@H]1O[C@@H](O\N=C/2\C[C@@H](O)[C@@H](O)[C@H]3[C@H]2CC[C@H]4[C@H]3C(=O)N(Cc5ccc6OCOc6c5)C4=O)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]1OC(=O)C WFXIHVKLIQCQRK-GPSPAGGESA-N SID26751265 942643 Y 0.885 1.01 1.01 8 6.23490569196429 8 6.23490569196429 5.62327875082973 5.52500336999657 Yes 1.12848902967604 0.70990232196772 C46H58N4O9 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)[C@]8(CC)C=CCN9CC[C@]67C89)C(=O)OC)C1 JXLYSJRDGCGARV-OODZKTKCSA-N SID26751503 23721 Y N, Y 0.232222222222222 0.911234567901235 0.256913580246914 81 5.61920029387721 81 ultrapotent 9.049125 7.62379716601834 3.9467376634906 3.59793976548974 Yes 2.11893407420083 4.0258574005286 C62H86N12O16 CC(C)C1NC(=O)C(NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4N=C23)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O RJURFGZVJUQBHK-UHFFFAOYSA-N SID137275812, SID174007348, SID26752119, SID520465 977629 N, Y 1.01 0.26 1.01 4 5.70435267857143 4 5.70435267857143 4.02005457728159 4.02005457728159 Yes 1.41897393901273 1.68429810128984 C41H34N4O9 COC(=O)C\N=C/1\OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@@]12Cc6ccccc6)C(=O)N(C5=O)c7ccccc7)[C@@H]8[C@H]([C@H]3C)C(=O)N(C8=O)c9ccccc9 VJRNWVPBBYSHNA-UYFHPBNNSA-N SID26753920 818811 N, Y 0.724285714285714 0.295714285714286 1.01 7 6.02246875 7 6.02246875 3.96967610002235 3.23974734779363 Yes 1.85893160900386 2.78272140220637 C42H40O17 CC(=O)OC1C(CC(=O)\C=C\c2ccc(OC(=O)C)cc2)OC(Oc3cc(OC(=O)C)c4C(=O)C[C@@H](Oc4c3)c5ccc(OC(=O)C)cc5)C(OC(=O)C)C1OC(=O)C UGSIBMHKJDXJCF-UKRNWGRESA-N SID124882923, SID26754148 941465 N, Y 0.676666666666667 0.343333333333333 1.01 27 6.55146412037037 27 6.55146412037037 3.94618526636629 3.94879955925283 Yes 1.6591027278199 2.60266456111754 C35H34O18 CC(=O)OCC1OC(Oc2cc(OC(=O)C)c3C(=O)C=C(Oc3c2)c4ccc(OC(=O)C)c(OC(=O)C)c4)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C JDAPIOVVXOAJOM-UHFFFAOYSA-N SID124882994, SID26754150 741433 Y 1.01 1.01 1.01 3 8.25714583333334 3 8.25714583333334 3.64890366779884 2.98534054814753 Yes 2.7658974579825 5.27180528518581 C37H67NO13 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(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(=O)[C@@H](C)[C@H](O)[C@@]1(C)O ULGZDMOVFRHVEP-WOXAMKFWSA-N SID124883192, SID26754252 838788 N, Y 0.100909090909091 0.919090909090909 0.282727272727273 11 5.98777840909091 11 5.9154125 5.11179488802255 5.31628038036735 Yes 1.11269761501767 0.59913211963265 C23H20O7 CCOc1c2COC(=O)c2c(c3ccc4OCOc4c3)c5cc(OC)c(OC)cc15 MNMMHFKRAKEECO-UHFFFAOYSA-N 9-(benzo[d][1,3]dioxol-5-yl)-4-ethoxy-6,7-dimethoxynaphtho[2,3-c]furan-1(3H)-one, SID26755558 835306 Y N, Y 0.216521739130435 0.977391304347826 0.0969565217391304 92 6.96024286684783 92 potent 6.670625 6.691384375 4.23307530921687 4.22021607055218 Yes 1.58555492494594 2.47116830444782 C21H18O8 COc1cc(cc(OC)c1OC)C2C3=C(COC3=O)Oc4cc5OCOc5cc24 DWWALFYNQWNXFV-UHFFFAOYSA-N SID26755562, SID488959, SID92763361 129171 N, Y 0.13 0.81 0.33 25 7.96762500000005 25 7.96762500000005 5.85262201828903 5.84644768829057 Yes 1.36281472524895 2.12117731170948 C22H22O8 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)C(O)c4cc5OCOc5cc24 YJGVMLPVUAXIQN-UHFFFAOYSA-N SID123060005, SID124881094, SID174006597, SID174007436, SID26755564, SID92763397 1015158 N, Y 0.121111111111111 0.787777777777778 0.232222222222222 9 7.44934444444445 9 7.44934444444444 5.6864422056573 5.66939589517731 Yes 1.31395735668791 1.77994854926714 C21H20O8 COc1cc(cc(OC)c1O)C2C3C(COC3=O)Cc4c(O)c5OCOc5cc24 JGGWNGRBXJWAOC-UHFFFAOYSA-N SID26755565 1797566 N, Y 0.0626315789473684 0.431052631578947 0.852105263157895 19 6.04715536858789 19 6.04715536858788 4.08716167399694 4.131635644714 No 1.46362261549481 1.91551972387389 C33H48O6 CCC(=C[C@H](C)CC=CC(=C[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(=CC(=O)O)C)C)C=C[C@@H]1OC(=O)C=C[C@H]1C YACHGFWEQXFSBS-GATJCGDRSA-N SID26755777 1037572 Y 1.01 1.01 0.787777777777778 9 6.16448214285715 9 6.16448214285715 4.93434445959008 4.82711753392866 Yes 1.2770524230099 1.33736460892849 C44H68O13 CC(CC(O)C1OC2CCC3(CCC(O3)\C=C\C(C)C4CC(=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)C)OC2C(O)C1=C)C6OC7(CCCCO7)CCC6C QNDVLZJODHBUFM-MDZDMXLPSA-N SID26755783 838085 N, Y 0.71 0.11 1.01 10 6.8778790625 10 6.8778790625 2.2130020444687 2.15732765631775 Yes 3.18814763365133 4.72055140618225 C30H31N3O9 COC(=O)[C@@H]1C[C@@]23[C@@H](N(C)c4ccc(OC)cc24)C(=C(N=C3N1C(=O)COCc5ccccc5)C(=O)OC)C(=O)OC AJIOYNCIOKUBQF-YJHYVVDTSA-N SID26725516, SID26756020 918393 N, Y 0.81952380952381 0.105238095238095 0.724285714285714 21 5.01199255952381 21 5.12803125 3.92704349703359 3.83612139705423 Yes 1.33677501810496 1.29190985294577 C26H25N3O8S COC(=O)[C@@H]1C[C@@]23[C@@H](N(C)c4ccc(OC)cc24)C(=C(N=C3N1C(=O)c5cccs5)C(=O)OC)C(=O)OC HWPKCTOCMXHMTP-DYAGGBNNSA-N SID26756067, SID46500125 821387 N, Y 0.76 0.26 0.26 4 5.02707566964286 4 5.02707566964286 4.42937497515173 4.53041666007166 Yes 1.10962766713014 0.496659009571197 C28H28N4O9S COC(=O)[C@@H]1C[C@@]23[C@@H](N(CC#CC)c4ccccc24)C(=C(N=C3N1S(=O)(=O)c5c(C)onc5C)C(=O)OC)C(=O)OC LVANDMNWYNUHCP-AMAALNMCSA-N SID26756182 920706 N, Y 1.01 0.51 0.51 2 5.351296875 2 5.351296875 5.07103173781723 5.21545504306379 Yes 1.02604601723427 0.13584183193621 C30H32N4O10S COC(=O)[C@@H]1C[C@@]23[C@@H](N(C)c4ccc(OC)cc24)C(=C(N=C3N1S(=O)(=O)c5ccc6N(C)CCOc6c5)C(=O)OC)C(=O)OC KRLMBZQSVAXTQV-YJHYVVDTSA-N SID26756183 781144 N, Y 0.76 0.135 0.635 8 5.2203984375 8 5.2203984375 3.69343356769439 3.51280521453134 Yes 1.48610529724361 1.70759322296866 C38H42N4O6 Oc1ccc2CC3N(CC=C)CCC45C(Oc1c24)\C(=N\N=C\6/CCC7(O)C8Cc9ccc(O)c%10OC6C7(CCN8CC=C)c9%10)\CCC35O AJPSBXJNFJCCBI-DBMXBCQFSA-N SID26756544 1032651 N, Y 0.635 0.26 1.01 8 6.6045 8 6.6045 3.77407456893295 3.52147515104985 Yes 1.87549243334317 3.08302484895015 C34H40N2O18 CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccccc1OCCOc2ccccc2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C YJIYWYAMZFVECX-UHFFFAOYSA-N SID26756805 905998 N, Y 0.325789473684211 0.325789473684211 1.01 19 5.84026452587196 19 5.84026452587196 4.30836286225674 4.10105068611603 Yes 1.42408981816391 1.73921383975593 C50H81N4O15P COC[C@H]([C@@H](O)[C@@H](O)C(=O)NCC[C@@H](C)c1occ(\C=C\C[C@H]2OC3(C[C@H](O)[C@H]2C)OC([C@@H](C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)\C=C(/C)\C(=C\C=C\C(=C/C#N)\C)\C)OC)[C@@H](OP(=O)(O)O)C3(C)C)n1)N(C)C FKAWLXNLHHIHLA-OQLQHIBWSA-N SID26756812, SID26756813 878819 N, Y 1.01 0.867142857142857 1.01 7 6.16448214285715 7 6.16448214285715 4.32496169423666 3.93921382830026 Yes 1.56490163051572 2.22526831455689 C44H68O13 C[C@@H](C[C@H](O)C1OC2CC[C@@]3(CC[C@H](O3)\C=C\[C@@H](C)C4CC(=C[C@@]5(O[C@H](C[C@@](C)(O)C(=O)O)CCC5O)O4)C)OC2[C@H](O)C1=C)C6O[C@@]7(CCCCO7)CC[C@H]6C QNDVLZJODHBUFM-HXLVDSJGSA-N SID26756859 72334 Y Y 0.955945945945946 1.01 0.199189189189189 74 5.906375 74 mild 5.906375 5.906375 2.48336848051919 2.0784768239761 Yes 2 2.84168431991519 3.8278981760239 C40H64O12 C[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]3CC[C@@H](O3)[C@@H](C)C(=O)O[C@H](C)C[C@H]4CC[C@H](O4)[C@H](C)C(=O)O[C@@H](C)C[C@@H]5CC[C@@H](O5)[C@@H](C)C(=O)O1 RMIXHJPMNBXMBU-QIIXEHPYSA-N SID103268, SID26756983 321071 Y 0.09 1.01 0.17 25 7.652375 25 7.652375 6.94551148068266 6.95661295482177 Yes 1.10001448257891 0.695762045178234 C29H40N2O4 CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4NCCc5cc(OC)c(OC)cc45 AUVVAXYIELKVAI-UHFFFAOYSA-N SID29215025 1020775 N, Y 0.248095238095238 0.962380952380952 0.20047619047619 21 6.1893125 21 6.1893125 4.00921203179401 3.96520126506653 Yes 1.56090752682037 2.22411123493347 C25H30F3NO4 COc1cccc(CNC(=O)C2(OC\C(=C/C)\C(=C2)C=C3CCCCC3)C(F)(F)F)c1OC KVCWZYOHMMYGLO-JJPRUIFNSA-N SID29217202, SID47193786 1548468 Y 1.01 1.01 1.01 8 5.90900000000001 8 5.90900000000001 5.60941377181325 5.55057837818499 Yes 1.06457374302175 0.358421621815019 C45H53NO14 C\C=C(/C)\C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 DBXFAPJCZABTDR-QEBNSMAMSA-N SID29217528 783079 N, Y 0.100909090909091 0.737272727272727 0.191818181818182 22 5.1633179788961 22 5.1633179788961 4.5406049315069 4.56079691447828 Yes 1.13210872479437 0.602521064417822 C23H27NO6 CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)OCC(=O)c4ccc5OCCOc5c4 AJHCBGCAAATPQQ-UHFFFAOYSA-N SID3711570 856252 N, Y 0.121111111111111 0.482222222222222 0.343333333333333 36 5.12024578373016 36 5.18047015306122 4.51106853811112 4.44666576721958 Yes 1.16502350845687 0.733804385841644 C22H21N3O6S Cc1onc(NC(=O)COC(=O)c2ccc(cc2)S(=O)(=O)N3CCCc4ccccc34)c1 PYJQIIKZUMRREE-UHFFFAOYSA-N SID24840022, SID3712241 961623 N, Y 0.0640540540540541 0.550540540540541 0.145135135135135 37 5.05624155405405 37 5.06079963235294 4.8734300056182 4.8737447989275 No 1.03838010424071 0.18705483342544 C22H20ClN3O4S COc1ccc(NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N3CCc4ccccc4C3)cn1 AXDIMKHPEMQOND-UHFFFAOYSA-N SID24840550, SID3712666 761918 Y 0.0725 1.01 0.26 16 5.45595340401786 16 5.43974682539682 4.34686341265185 4.3149022490313 Yes 1.26068831028978 1.12484457636552 C23H31N3O5S OC(COc1ccc(cc1)S(=O)(=O)N2CCOCC2)CN3CCN(CC3)c4ccccc4 AZQAZYFKYDDSGJ-UHFFFAOYSA-N SID24840619, SID3713379 1026396 N, Y 0.06 0.46 0.36 20 5.2085625 20 5.2085625 4.9454675841653 4.9284265054891 No 1.05684085867952 0.2801359945109 C21H23N3O5S COc1ccc(cc1)N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c3cc(C)ccc3C PMOWBYMLWAUTHE-UHFFFAOYSA-N SID3713794 999033 N, Y 0.121111111111111 0.343333333333333 0.287777777777778 18 6.581765625 18 6.581765625 4.4297444103372 4.38086974558399 Yes 1.50238788350979 2.20089587941601 C24H19ClN4O4 Cl.CN1N(C(=O)C(=C1C)N2C=C(C=C(C#N)C2=O)C(=O)c3ccccc3O)c4ccccc4 WMKSYHGEKCOPOO-UHFFFAOYSA-N SID3714729 813856 N, Y 0.0626315789473684 0.0626315789473684 0.167894736842105 19 5.20732542293233 19 5.22694543650794 4.73904131198232 4.70861376340358 No 1.11008158646032 0.518331673104357 C23H22N2O7S CNS(=O)(=O)c1cccc(c1)C(=O)OCC(=O)c2cc(C)n(c2C)c3ccc4OCOc4c3 YEVILGUZVGDSSZ-UHFFFAOYSA-N SID24840402, SID3714867 965948 N, Y 0.11 0.51 0.21 10 5.64704910714286 10 5.64704910714286 4.70921891470914 4.82003484523412 Yes 1.1715784819951 0.827014261908741 C24H20FN5O5 OC1C(F)C(COC(=O)c2ccccc2)OC1n3cnc4c(NC(=O)c5ccccc5)ncnc34 GWEDRNOEFWYKJH-UHFFFAOYSA-N SID3715053 788166 N, Y 0.06 0.06 0.06 20 5.20202857142857 20 5.16253759398496 3.20365589590655 3.1103667011747 No 1.65978422802534 2.05217089281026 C22H23N5O4 CCN(Cc1nc(O)c2ccccc2n1)Cc3nc(O)c4cc(OC)c(OC)cc4n3 NFVLKFQKNKQLTN-UHFFFAOYSA-N SID24839739, SID3716257 1000135 N, Y 0.368974358974359 0.445897435897436 0.368974358974359 39 5.08601923076924 39 5.16705113636365 6.18240580820375 6.20513170183458 Yes 6.24 0.832706118846113 -1.03808056547093 C22H22N4O3 COc1cc(cc(OC)c1OC)C2C3=C(Nc4ncnn24)c5ccccc5CC3 QPIUOJGCQVLIFW-UHFFFAOYSA-N SID4241190, SID51088040 793732 N, Y 0.0814285714285714 0.938571428571429 0.152857142857143 14 6.22313010204082 14 6.35170535714286 4.73285966873617 4.78721630897026 Yes 1.32680558955338 1.5644890481726 C24H30N6O4S O=C(NCCN1CCN(CC1)c2ccccc2)C3CCN(CC3)S(=O)(=O)c4cccc5nonc45 YVTAPMJKWLDTNH-UHFFFAOYSA-N SID24838998, SID4242610 837299 N, Y 0.100909090909091 0.919090909090909 0.191818181818182 11 5.72501623376623 11 5.79555848214286 4.81831026269899 4.9011884051799 Yes 1.18248024826341 0.894370076962958 C23H17N3O5 COc1ccccc1N2N=C(C(=O)Nc3ccc4OCOc4c3)c5ccccc5C2=O YCKOHPFTEZRRRT-UHFFFAOYSA-N SID4244171 725611 N, Y 0.0484615384615385 0.586923076923077 0.202307692307692 26 5.53351181318682 26 5.54663392857144 3.453094742541 3.34084993692851 No 1.6602463544564 2.20578399164293 C22H21N3O5 O=C(NCc1ccc2OCOc2c1)c3ccc4C(=O)N(C5CCCC5)C(=O)Nc4c3 FQQUMNHCVSJLIV-UHFFFAOYSA-N SID4245755 724518 N, Y 0.0840740740740741 0.824814814814815 0.0840740740740741 27 5.79459375 27 5.79459375 4.98095309508853 4.99851254670326 Yes 1.1592636200987 0.796081203296739 C20H19FN2O6S COc1ccc(OC)c(NC(=O)c2cc(ccc2F)S(=O)(=O)NCc3occc3)c1 OHGIOLFLGHEXGE-UHFFFAOYSA-N SID4245910 953178 N, Y 0.0869230769230769 0.112564102564103 0.240769230769231 39 5.00909800824176 39 4.97880625 4.36120188834586 4.33196107282808 Yes 1.14931924971099 0.646845177171917 C23H23ClN2O5S COc1ccccc1S(=O)(=O)Cc2oc(cc2)C(=O)N3CCN(CC3)c4cccc(Cl)c4 JVCBUBRSGJOIKD-UHFFFAOYSA-N SID26724867, SID4246305 789224 N, Y 0.0554545454545455 0.328181818181818 0.328181818181818 22 5.22680965909091 22 5.195675 5.34576745036175 5.42993571467796 No 0.956857552835346 -0.23426071467796 C21H26ClN3O6S2 Cl.COC(=O)c1c2CCN(C)Cc2sc1NC(=O)c3ccc(cc3)S(=O)(=O)N4CCOCC4 JBOIQCZDOJLIME-UHFFFAOYSA-N SID4248529 912965 N, Y 0.167894736842105 0.746842105263158 0.0889473684210526 38 4.90954440789474 38 5.10321467391304 4.5240278267058 4.5025001273238 Yes 1.13341799658011 0.600714546589244 C20H20N4O3S2 O=C(Nc1nc(cs1)c2ccccn2)c3ccc(cc3)S(=O)(=O)N4CCCCC4 HSGDQQZUHAZWSR-UHFFFAOYSA-N SID104219244, SID4248657, TCMDC-143584 728661 N, Y 0.115263157894737 0.588947368421053 0.273157894736842 19 5.48895183270677 19 5.48453199404762 5.15405725689769 5.14074563112842 Yes 1.06687480524955 0.343786362919205 C21H22N2O6 COc1ccc(OC)c(NC(=O)C2=CN(C)C(=O)c3cc(OC)c(OC)cc23)c1 VWHOTFFLGUREHX-UHFFFAOYSA-N SID4251744 841329 N, Y 0.676666666666667 0.232222222222222 0.121111111111111 18 5.15611284722222 18 5.15611284722222 3.20606472206256 3.18219783413819 Yes 1.62029927615063 1.97391501308403 C27H30N2O9 COc1cccc2C(=O)c3c(O)c4C[C@@](O)(C[C@H](O[C@H]5C[C@H](N)[C@@H](O)[C@H](C)O5)c4c(O)c3C(=N)c12)C(=O)C BLLIIPIJZPKUEG-RUHBSJOASA-N SID4254058, SID50109413 954198 N, Y 0.635 0.635 1.01 16 7.32818359375 16 7.32818359375 4.29334398048918 4.17525564468511 Yes 1.75514608382804 3.15292794906489 C40H48N6O10 COc1ccc(C[C@H]2N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]3Cc4ccc(O)c(Oc5ccc(cc5)[C@@H](O)[C@H](N(C)C(=O)[C@@H](C)NC2=O)C(=O)N3C)c4)cc1 TWOWSRSKGJSZHZ-LWVOUPCSSA-N SID4254062, SID50109417 1153619 Y N, Y 0.238915662650602 0.142530120481928 0.0340963855421687 83 3.36877371450086 83 mild 5.369625 5.01862239583333 2.54982139677919 2.35419336598062 No 2 2.13178002637981 2.66442902985271 C25H31N3O2 CCN(CC)CC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1.CC(=O)[O-] AYAVXPINCQECJI-UHFFFAOYSA-N SID4254265, SID50109625, SID576558 921114 N, Y 0.11 0.91 0.26 20 5.85359017857143 20 5.76144642857143 5.36010474967696 5.41511907435561 Yes 1.06395563042296 0.346327354215819 C23H22N6O4 CN1C(=O)N(C)c2c(ncn2CC(=O)Nc3cccc(NC(=O)c4ccccc4C)c3)C1=O JTTRXPHNTYBPRQ-UHFFFAOYSA-N SID4259915 806988 N, Y 0.0766666666666667 0.876666666666667 0.343333333333333 15 5.51974375 15 5.44258035714286 4.97471630955631 5.01366012899163 Yes 1.08555031994909 0.428920228151227 C25H23N5O3 CCC(N1C(=O)c2ccccc2C1=O)C3=Nc4ccccc4C(=O)N3CCCn5ccnc5 KTYZROKVOSNJLP-UHFFFAOYSA-N SID4260091 876520 N, Y 0.115263157894737 0.904736842105263 0.115263157894737 19 6.618163768797 19 6.6478291170635 3.99829175122145 4.08446353648469 Yes 1.6275892923713 2.56336558057881 C25H21N3O4 COc1cccc(CN2C(=O)C3(C(=C(N)OC4=C3C(=O)CCC4)C#N)c5ccccc25)c1 FDHUJJJYWOWHQI-UHFFFAOYSA-N SID26669034, SID4261779 949227 N, Y 0.0766666666666667 0.41 0.0766666666666667 15 6.08681428571429 15 5.95954145408163 5.16558997466769 5.1764532872242 No 1.1512789014807 0.783088166857432 C22H27N3O5S O=C(Nc1ccccc1)c2ccc(NCC3CCCO3)c(c2)S(=O)(=O)N4CCOCC4 HGTFQSKSNLDZPB-UHFFFAOYSA-N SID4263907, SID47193653 737926 N, Y 0.179230769230769 0.779230769230769 0.302307692307692 65 5.17404601648352 65 5.15258767564402 3.9216887046491 3.90194858702436 Yes 1.32051654723965 1.25063908861966 C20H22F3N3O5S COc1ccccc1c2cc(nc(n2)S(=O)(=O)CCCC(=O)N3CCOCC3)C(F)(F)F LEOXTJRUFANINQ-UHFFFAOYSA-N SID4264384, SID87342702 769569 N, Y 0.09 0.97 0.21 25 5.59934375 25 5.58763994565217 4.88438079194022 4.91209139099432 Yes 1.13752768441898 0.675548554657852 C26H26N4O4 CCOc1ccccc1N2C(=Nc3ccccc3C2=O)CN4CCN(CC4)C(=O)c5occc5 LHDOHFGVTGMBDX-UHFFFAOYSA-N 3-(2-Ethoxyphenyl)-2-((4-(furan-2-carbonyl)piperazin-1-yl)methyl)quinazolin-4(3H)-one, SID4265248 815004 N, Y 0.0534782608695652 0.488260869565217 0.0969565217391304 23 5.25553843167702 23 5.1940093537415 4.75605098163818 4.81089752360976 No 1.07963416976803 0.383111830131739 C21H17N7O3S O=C(CSc1nnnn1c2ccccc2)Nc3ncc4C(=O)CC(Cc4n3)c5occc5 FSIRURUDQQUJEB-UHFFFAOYSA-N SID4265715, SID56321060 976813 N, Y 0.113448275862069 0.216896551724138 0.216896551724138 29 5.14546959667488 29 5.1503949239418 4.31829211609366 4.28263535870715 Yes 1.20262279941027 0.867759565234649 C19H11Cl2N5O6 [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cccc(NC(=O)c3cc(ccc3Cl)[N+](=O)[O-])n2 CQUNMROLUJQCJW-UHFFFAOYSA-N SID47194389 1323195 N, Y 0.0457142857142857 0.0933333333333333 0.771904761904762 84 5.41033949829932 84 5.41070392416226 4.60952068777323 4.63024519448084 No 1.16855667397738 0.780458729681417 C21H16Br2O5S CC1=C\C(=C(/c2cc(C)c(O)c(Br)c2)\c3ccccc3S(=O)(=O)O)\C=C(Br)C1=O HJZFRHKAXRLQSG-RGEXLXHISA-N SID47200893 50388 N, Y 0.140434782608696 0.183913043478261 0.140434782608696 23 5.10793012422361 23 5.10106986607144 4.01680846709287 3.97399047637281 Yes 1.28361401377271 1.12707938969863 C22H23N3O4 CCOc1ccccc1NC2=NC(=O)N3CCc4cc(OC)c(OC)cc4C3=C2 KYIFLOPDOFFVMU-UHFFFAOYSA-N SID49646035 847486 N, Y 0.121111111111111 0.621111111111111 0.0655555555555555 18 5.17351512896825 18 5.08485740546219 3.90706949937831 3.78341985124347 No 1.34398443878519 1.30143755421872 C22H27NO7S CSC[C@H](NC(=O)COc1cc2OC(C)(C)CCc2c3OC(=O)C(=C(C)c13)C)C(=O)O AGEULVVWOXRTAK-AWEZNQCLSA-N SID49646342 967142 N, Y 0.307297297297297 0.388378378378378 0.388378378378378 37 6.87283144305019 37 6.86352475649351 4.50129342216705 4.52989975712247 Yes 1.51516040629858 2.33362499937104 C23H37NO8 C[C@@H]1CCC2C(C)C(OC(=O)CCC(=O)NC(C)(C)CO)O[C@H]3OC4(C)CC[C@@H]1C23OO4 JQUKZDZVFSIJPC-IFHAOTGOSA-N SID49646348 760095 N, Y 0.17 0.53 0.33 25 6.00903392857143 25 6.00903392857143 4.14741711471347 4.12861792430854 Yes 1.45545895472462 1.88041600426289 C23H37NO7 CCC(C)NC(=O)CCC(=O)OC1O[C@H]2OC3(C)CC[C@H]4[C@H](C)CCC(C1C)C24OO3 LLEYTMCHSAVWTC-ODYDGNKYSA-N SID49646354 735078 N, Y 0.21 0.81 0.71 10 5.320259375 10 5.42303819444444 4.56699510343068 4.45743018522326 Yes 1.21662885768178 0.965608009221183 C33H41NO8 C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc5ccc(O)cc5 LZCJFDGCDDYNIX-AAXFWFPKSA-N SID49646595 844558 N, Y 0.21 0.21 0.61 5 5.08979530701754 5 5.10864217836257 4.76857926212825 4.94158541978656 Yes 1.03380630797296 0.167056758576013 C31H43NO9 CCC(C)C(NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3[C@@H](O)C[C@]12C)C(=O)O GUZLDXZWVDPPFB-ALMYBEBFSA-N SID49647554 1037102 N, Y 0.100909090909091 0.691818181818182 0.146363636363636 22 6.56109232954546 22 6.51990290178572 4.17291671947265 4.17844372034977 Yes 1.56036633209456 2.34145918143595 C22H23N3O4 COc1ccc(NC2=NC(=O)N3CCc4cc(OC)c(OC)cc4C3=C2)c(C)c1 ARCOCPBTEZQQOK-UHFFFAOYSA-N SID49647570 1696837 N, Y 1.01 0.919090909090909 0.737272727272727 11 5.82359517045455 11 5.761578125 3.27171032228848 3.16459140193127 Yes 1.82063887346842 2.59698672306873 C29H44N2O9 CC(C)(CNC(=O)CO\N=C\1/CC[C@]2(C)C3C(O)C[C@@]4(C)C(CC[C@]4(O)C(=O)CO)C3CCC2=C1)C(O)C(=O)O NGECZSLVPXAILM-GRAREAHUSA-N SID49647663 927776 N, Y 0.0969565217391304 0.0534782608695652 0.270869565217391 23 5.05610461956522 23 5.1938578125 4.24807802650875 4.28958488228836 Yes 1.21080662931869 0.904272930211638 C22H23N3O4 COc1ccc(cc1OC)c2cnc(N)nc2c3ccc(OCC(=C)C)cc3O NDPYHEXUIJTPPK-UHFFFAOYSA-N SID49647997 674639 N, Y 0.0585436893203884 0.211941747572816 0.0566019417475728 515 6.36729600381416 515 5.84402827380953 3.78598412439358 3.648232947518 No 1.60187914474743 2.19579532629153 C43H75NO16 CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C NSYZCCDSJNWWJL-YXOIYICCSA-N ERYTHROMYCIN ETHYLSUCCINATE, Erythromycin Ethylsuccinate, Erythromycin ethylsuccinate, SID144207046, SID46500619, SID49648467, SID855551, erythromycin ethylsuccinate ERYTHROMYCIN ETHYLSUCCINATE 817010 N, Y 0.220526315789474 0.878421052631579 0.825789473684211 38 7.37985171522556 38 7.25704363095238 5.89679720692951 5.8859402773479 Yes 6.03500195560397 1.23294550895822 1.37110335360448 C32H46O9 C[C@H]1O[C@H](CC2OC(C)(C)OC12)OC3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@H](CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C7=CC(=O)OC7 FDZGGUZEWBKPAY-BWSRQWESSA-N SID49648784 826489 N, Y 0.41 0.21 0.71 10 5.69849732142857 10 6.05599107142857 4.27081206322644 4.09912627855447 Yes 1.47738582807558 1.9568647928741 C26H28N2O8 COc1cc(cc(OC)c1OC)C(=O)Nc2ccccc2NC(=O)c3cc(OC)c(OC)c(OC)c3 YJPVRJMXYWJIGU-UHFFFAOYSA-N SID49649621 724521 N, Y 0.491481481481482 0.047037037037037 0.750740740740741 27 6.46541493055556 27 6.565599375 4.34612637651367 4.327562185028 Yes 1.51715887473897 2.238037189972 C24H24N4O7S2 COc1cc(\C=C/2\C(=O)N=C3SC(=NN3C2=N)S(=O)(=O)C)cc(OC)c1OCCOc4ccccc4C FTOHXGMCTGFPPF-UXMLFEQVSA-N SID49668264 834088 N, Y 0.100909090909091 0.737272727272727 0.191818181818182 11 5.48605884740261 11 5.4860588474026 4.84922965528439 4.83309790305704 Yes 1.13510194857268 0.652960944345562 C21H22N2O6 COc1ccc(NC(=O)C2=CN(C)C(=O)c3cc(OC)c(OC)cc23)c(OC)c1 IYPVCPZDATYVOL-UHFFFAOYSA-N SID49668549 943930 N, Y 0.676666666666667 0.0516666666666667 0.801666666666667 24 6.43983333333333 24 6.55135369318182 4.29296505624251 4.25596905620712 Yes 1.53933301832329 2.2953846369747 C24H24N4O7S2 COc1cc(\C=C/2\C(=O)N=C3SC(=NN3C2=N)S(=O)(=O)C)cc(OC)c1OCCOc4cccc(C)c4 RJKYTISDIZTJES-LECIVKJOSA-N SID49668652 790918 N, Y 0.320344827586207 0.734137931034483 0.458275862068966 29 5.27679110221675 29 5.11288783482143 5.09862893971755 5.11321456052858 Yes 5.33 0.999936101702113 -0.000326725707148867 C25H29NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)N(C)CC#CCO GCPWRAPSDFLJDR-IBGZPJMESA-N SID49669917 779425 N, Y 0.224285714285714 0.605238095238095 0.867142857142857 42 5.96041048044218 42 5.96523578296704 6.06176375821911 6.07364649254751 Yes 0.982150638876746 -0.108410709580467 C32H48O8 CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C DGIGXLXLGBAJJN-GAOPQPCESA-N SID49671819 921021 N, Y 0.135 0.885 0.135 16 5.65788811383929 16 5.70433035714286 3.85013122097079 3.82568146807093 Yes 1.49106254787574 1.87864888907193 C22H24F3N3O CC(N1CCN(CC1)c2cccc(c2)C(F)(F)F)C(=O)N3CCc4ccccc34 HOCLLEVHSTVUCG-UHFFFAOYSA-N SID49673380 1153624 N, Y 0.0661797752808989 0.133595505617978 0.324606741573034 89 5.56365178571429 89 5.56365178571429 4.72627852561264 4.72526573029313 No 4.716781938759 1.1774262238939 0.83838605542116 C46H60N2O6S2 Cc1ccc(cc1)S(=O)(=O)[O-].Cc2ccc(cc2)S(=O)(=O)[O-].C(CCCCC#CC#CCCCCCCCCC[n+]3ccccc3)CCCC[n+]4ccccc4 WNWWBXZVLOZGOJ-UHFFFAOYSA-L SID49674399, SID87349373 922174 N, Y 0.0766666666666667 0.743333333333333 0.143333333333333 15 5.2941494047619 15 5.28176376488095 5.62186876941153 5.53093686550446 No 0.954949205409021 -0.249173100623513 C19H24ClN5O3S CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(CC2)c3ccccn3)c1 ZZHGDKJYLRVRFX-UHFFFAOYSA-N SID49674988 1027400 N, Y 0.0484615384615385 0.625384615384616 0.202307692307692 26 5.91230168269231 26 5.90766536458333 5.20638052686402 5.21085343140194 No 1.13372318802564 0.696811933181395 C21H25N3O5 COc1cc(OC)cc(c1)C(=O)NCC(=O)N2CCN(CC2)c3ccc(O)cc3 QLRLYUNEVZYEIR-UHFFFAOYSA-N SID49676230 1679480 N, Y 0.152857142857143 0.117142857142857 0.581428571428571 28 5.22359337797619 28 5.26489192708333 4.55324017325119 4.52486679975576 Yes 1.16354627883577 0.740025127327571 C30H37N3O8 CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34\C=N\NC(=O)c5ccccc5[N+](=O)[O-])C1(O)CCC2C6=CC(=O)OC6 CPYGLZSHOFZGRI-WZHPSQPOSA-N SID49679332 1022917 Y 1.01 1.01 1.01 3 7.37162053571429 3 7.37162053571429 4.84532605468768 4.67708487928159 Yes 1.57611433745171 2.6945356564327 C42H69NO15 CO[C@H]1[C@@H](CC(=O)O[C@H](C)CC=CC=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)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)OC(=O)C UKNSBNVKSFTZOJ-XRUKWLHHSA-N SID49681639 942757 Y 1.01 1.01 1.01 3 6.17516964285714 3 6.17516964285714 4.61711547635933 4.3773044185479 Yes 1.41072428426297 1.79786522430924 C44H69NO12 CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)\[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC QJJXYPPXXYFBGM-KVDYWLTISA-N SID49681714 957201 N, Y 0.0766666666666667 0.41 0.743333333333333 15 4.91651041666667 15 5.11267548076923 4.76623815732688 4.74103081133316 Yes 1.07838900108974 0.371644669436071 C31H39N5O6 CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc2ccc(CNC(=O)OC(C)(C)C)cc2)C(=O)OCc3ccccc3 MHRNCJCMTJEVLK-DEOSSOPVSA-N SID49713839 939863 N, Y 0.163846153846154 0.317692307692308 0.548461538461539 13 6.32797012362637 13 6.38550148809524 4.72076185968267 4.67461614655875 Yes 1.36599482992758 1.71088534153649 C24H26N8O2 C([C@H]1CC[C@H](O1)[C@@H]2CC[C@H](Cn3cc(nn3)c4ccccn4)O2)n5cc(nn5)c6ccccn6 JGMDDKSKWFDMFY-LFVIRAHLSA-N SID49713905 784746 N, Y 0.242558139534884 0.312325581395349 0.289069767441861 43 5.39874833887043 43 5.43669377413127 4.9977138304314 4.9997104722869 Yes 1.08740172141298 0.436983301844372 C25H26N4O5S Cc1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-] NEUBBJUUDXCEOX-UHFFFAOYSA-N SID49714285, SID85176663 1681099 N, Y 0.121111111111111 0.787777777777778 0.472962962962963 54 5.5884537037037 54 5.61663031914894 3.97471784718397 3.95208499259755 Yes 1.42118156104162 1.66454532655139 C19H22BrN9O3 CC1CCN(Cc2c(nnn2c3nonc3N)C(=O)N\N=C\c4cc(Br)ccc4O)CC1 HVORMKASIWAKGX-LSFURLLWSA-N SID49714879 982787 N, Y 0.232222222222222 0.676666666666667 0.121111111111111 9 5.69842807539683 9 5.77502901785714 4.57017734174519 4.45610259411753 Yes 1.29598205963227 1.31892642373961 C22H25N5O4S2 COc1ccc(cc1)N2CCN(CC2)C(=O)C3CCCN3S(=O)(=O)c4cccc5nsnc45 YUZFEGHYTAPXGH-UHFFFAOYSA-N SID49715023 1004456 N, Y 0.0389855072463768 0.865072463768116 0.125942028985507 69 6.02061820652174 69 6.02940438432836 4.29083506049628 4.29321709991729 No 1.40440239661873 1.73618728441107 C26H22N4O6 OC(=O)CCNc1cc(N2CCN(CC2)C(=O)c3occc3)c4noc5c6ccccc6C(=O)c1c45 FDQJDAAZHWTNNG-UHFFFAOYSA-N SID49715377 786876 N, Y 0.135 0.1975 0.5725 16 5.39740613839286 16 5.54529272959184 4.904146823776 4.89596114709893 Yes 1.132625967197 0.649331582492906 C28H28N4O8 COc1ccc(cc1OC)N2N=C(C(=O)NCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c4ccccc4C2=O OLVGUQNBDZDMTM-UHFFFAOYSA-N SID49715551 962622 N, Y 0.76 0.135 0.76 8 5.395359375 8 5.395359375 3.55108743532027 3.34994307866278 Yes 1.61058240343406 2.04541629633722 C20H16N4O7S3 COc1cc(\C=C/2\C(=O)N=C3SC(=NN3C2=N)S(=O)(=O)C)ccc1OS(=O)(=O)c4ccccc4 IHPOLFVNLXYYMN-VRENQZFPSA-N SID49715941 1022832 N, Y 0.0534782608695652 0.0534782608695652 0.314347826086957 23 5.86220322204969 23 5.87333745941558 5.65887793937702 5.76419607057095 No 1.01893436439504 0.109141388844631 C27H26N4O7 COc1ccc(N2C(=O)NC(=O)\C(=C/c3cn(CC(=O)N4CCOCC4)c5ccccc35)\C2=O)c(OC)c1 NKYOBVXTXCCGJE-DEDYPNTBSA-N SID49716380 723165 N, Y 0.167894736842105 0.378421052631579 0.483684210526316 38 4.86434950657895 38 4.91296875 4.82557963758956 4.83379124200633 Yes 1.01638000154115 0.0791775079936707 C23H23BrN4O4S CCOC(=O)N1CCN(CC1)C(=O)c2ccc(CN3C(=S)Nc4ccc(Br)cc4C3=O)cc2 UYORWZMMHHZTDY-UHFFFAOYSA-N SID49716968, SID85176662 736573 N, Y 0.0385714285714286 0.0671428571428571 0.352857142857143 35 5.04110267857143 35 5.0350009469697 4.97108268718803 4.98571518064953 No 1.00988539548177 0.0492857663201667 C24H20N6O2S CCc1ccccc1NC2=NN3C(=Nc4cc(ccc4C3=O)C(=O)NCc5ccccn5)S2 VILUDSYFMLGYLA-UHFFFAOYSA-N SID49717579 953379 N, Y 0.176666666666667 0.51 0.51 6 5.0473125 6 5.0473125 4.87116454940239 4.92361031008674 Yes 1.02512428525463 0.12370218991326 C31H29N5O4 COc1ccccc1NC(=O)c2ccc(N3CC4CC(C3)C5=CC=CC(=O)N5C4)c(NC(=O)c6ccncc6)c2 PJPYAWUPLWQGJX-UHFFFAOYSA-N SID49717737 903185 N, Y 0.97969696969697 0.797878787878788 0.949393939393939 33 5.97543750000001 33 5.97543750000001 4.70069788836171 4.59180440950084 Yes 1.30132666096063 1.38363309049917 C46H57NO14 CCCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 BEHTXUBGUDGCNQ-QJUJXNPASA-N SID49720289 984121 Y Y 0.937083333333333 1.01 0.332916666666667 96 7.071 96 potent 7.071 7.071 4.98262965741153 5.01567664661148 Yes 1.40977987581737 2.05532335338852 C45H49NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C TYLVGQKNNUHXIP-BLDYGQTMSA-N SID49720291, SID507042 738815 Y 0.91625 1.01 0.91625 32 7.071 32 7.071 4.9827279429938 5.05008164190244 Yes 1.40017538356791 2.02091835809756 C45H49NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C TYLVGQKNNUHXIP-KWHFJPKGSA-N SID49720292 778811 Y 0.898888888888889 1.01 0.935925925925926 27 7.21200000000001 27 7.21200000000002 4.36803082715299 4.35526137431818 Yes 1.65592817058633 2.85673862568184 C48H53NO14 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)C2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)Cc6ccccc6)c7ccccc7)C(=C1C5(C)C)C ZNHNNRQMRNHUFB-MAQSHJDHSA-N SID49720294 1021705 N, Y 0.749130434782609 0.749130434782609 0.923043478260869 23 5.77171766304348 23 5.76312946428572 3.27970372282049 3.25151571551024 Yes 1.77244398260008 2.51161374877548 C50H57NO17 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC3OCC(O)C(O)C3O)[C@]4(C)C2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C([C@@H](O)C4=O)C6(C)C)C ORKLEZFXASNLFJ-CNSXQYHSSA-N SID49720303 897585 Y 0.861851851851852 1.01 0.898888888888889 27 6.8823511904762 27 6.8823511904762 4.54575595896296 4.56524482251923 Yes 1.50755358322236 2.31710636795697 C43H51NO13 C\C=C(/C)\C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 ADDGUHVEJPNWQZ-ZZWDPCBWSA-N SID49720305 899768 Y 0.93 1.01 0.89 25 7.29935714285715 25 7.29935714285715 4.70071051103448 4.73839476010736 Yes 1.54047045727608 2.56096238274979 C45H55NO14 CCC(C)C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 OKEKLOJNCOIPIT-DYYKUXGFSA-N SID49720307 897560 N, Y 0.931052631578947 0.983684210526316 0.931052631578947 38 5.99635714285715 38 5.99635714285714 4.27678784698942 4.21711514587001 Yes 1.42190975001705 1.77924199698713 C45H53NO14 C\C=C(/C)\C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 DBXFAPJCZABTDR-IRWSQOEYSA-N SID49720308 769106 Y 0.11 1.01 0.21 10 7.20225848214287 10 7.23452132936509 4.28692637299054 4.06042077060286 Yes 1.7817171515185 3.17410055876223 C20H23N5O3S CCOc1ccc(NC(=O)C2CCCN(C2)C3=NN4C(=O)C=C(C)N=C4S3)cc1 RYAFFRIVZKXDPX-UHFFFAOYSA-N SID49721335 967791 N, Y 0.0814285714285714 0.152857142857143 0.20047619047619 42 4.98073809523809 42 4.99180288461538 4.90825579528552 4.9187865771262 Yes 1.01484437398214 0.0730163074891843 C20H15ClFN3O5S Fc1ccccc1CS(=O)(=O)c2ncc(Cl)c(n2)C(=O)NCc3ccc4OCOc4c3 MSVSDRPSXHBJBF-UHFFFAOYSA-N SID49721822 789966 N, Y 0.152857142857143 0.545714285714286 0.26 28 5.34581820790816 28 5.37097705026455 4.98309529056981 5.01065259938577 Yes 1.07191168091018 0.360324450878784 C23H27ClN6O Cc1ccc(NC(=O)C2CCN(CC2)c3ncnc4c3nc5CCCCCn45)cc1Cl XYQMZJRMLYNPRO-UHFFFAOYSA-N SID49724193 767580 Y 0.0814285714285714 1.01 0.295714285714286 14 5.21496779336735 14 5.3715587797619 5.46330703916266 5.42708623277019 Yes 0.98976845942248 -0.0555274530082857 C22H27ClN4O4S Clc1cccc(c1)N2CCN(CC(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4)CC2 CEPZTJQJAASHDQ-UHFFFAOYSA-N SID49724490 973960 N, Y 0.165555555555556 0.0988888888888889 0.276666666666667 45 4.94462708333333 45 4.94462708333334 4.6412239094971 4.66162346000852 Yes 1.06070924126598 0.283003623324817 C20H24N4O5 CC(C)(C)C(=O)N1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)[N+](=O)[O-])cc2 GGOCJRRIGXJGRJ-UHFFFAOYSA-N SID49726246 817040 N, Y 0.222765957446809 0.882340425531915 0.414255319148936 47 5.45833657864742 47 5.5057684417517 4.13308284247421 4.13151924320485 Yes 4.11593916062955 1.33262563179564 1.37424919854685 C23H31N3O4S2 CCOc1ccc(\C=C\2/SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1 VDUBOQBUCQLZCK-JZJYNLBNSA-N SID49726342 968257 N, Y 0.121111111111111 0.232222222222222 0.121111111111111 9 5.77263263888889 9 5.89836875 4.37841282876867 4.42987477536923 Yes 1.33149785244401 1.46849397463077 C20H18Br2N2O7 [O-][N+](=O)c1cccc(c1)C(=O)COC(=O)CCN2C(=O)C3C4CC(C(Br)C4Br)C3C2=O QDZVRYZXQJLZSI-UHFFFAOYSA-N SID49726534 814895 N, Y 0.135 0.0725 0.385 16 6.061203125 16 6.03692980769231 4.32016443776482 4.26447737482518 Yes 1.4156318059818 1.77245243286713 C26H25N5O6S COc1ccc(CNC(=O)C(N(C(=O)c2snc(C(=O)N)c2N)c3cccc(OC)c3)c4occc4)cc1 UFJORIQPUJUNFP-UHFFFAOYSA-N SID49728534 859885 N, Y 0.676666666666667 0.121111111111111 0.843333333333333 18 5.44058747519841 18 5.41241796875 4.41943584798127 4.35472099829783 Yes 1.24288512877532 1.05769697045217 C23H22N4O7S2 COc1cccc(OCCOc2ccc(\C=C/3\C(=O)N=C4SC(=NN4C3=N)S(=O)(=O)C)cc2OC)c1 FEUPBUHRZKHAMB-PUYZJMEQSA-N SID49729344 896998 N, Y 0.240769230769231 0.471538461538462 0.317692307692308 13 5.4489581043956 13 5.44243861607143 4.79523497385965 4.81913529354881 Yes 1.12933924543621 0.623303322522618 C23H26N4O5 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)Nc4ccc(OC)c(OC)c4 OQFGBUSJLWIUHC-UHFFFAOYSA-N SID24395870, SID49730816 732381 N, Y 0.271538461538462 0.21 0.225384615384615 65 5.30538440934066 65 5.2789739317602 4.84690224769165 4.84988100493508 Yes 4.81278162853171 1.08847493915593 0.429092926825125 C20H16F2N4O4 [O-][N+](=O)c1ccc(F)c(C(=O)Nc2ccc3N=C4CCCCCN4C(=O)c3c2)c1F SXWANEUGKHOYOT-UHFFFAOYSA-N SID49731195 770645 N, Y 0.13 0.61 0.33 25 5.7140165 25 5.76221785714286 4.53776058953864 4.510476443424 Yes 1.27751866779923 1.25174141371886 C25H33N3O5S COc1ccc(\C=C\c2onc(C)c2S(=O)(=O)N3CCC(CC3)C(=O)N4CCCCCC4)cc1 FKLXAXCNDYORQR-FMIVXFBMSA-N SID49731609 748203 N, Y 0.268064516129032 0.429354838709677 0.429354838709677 31 5.79459375 31 5.79459375 5.34011673810613 5.3606012873122 Yes 5.32666666666667 1.08095966094606 0.4339924626878 C21H20FN3O4S CCOc1ccc(cc1NC(=O)c2ccccc2F)S(=O)(=O)NCc3ccccn3 HCCSUHAPCMJJBL-UHFFFAOYSA-N SID49733428 828875 N, Y 0.167894736842105 0.0626315789473684 0.167894736842105 19 5.06319375 19 5.06319375 4.56816271171768 4.62169471513893 Yes 1.09552752011397 0.441499034861068 C25H25N5O3 CC(NC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(CC4CCCO4)C1=N)c5ccccc5 WRJGCYQNNYXOIS-UHFFFAOYSA-N SID49733550 821546 Y 0.852105263157895 1.01 0.904736842105263 19 5.99635714285715 19 5.99635714285714 4.07025836270248 4.00820620893024 Yes 1.49602012229244 1.9881509339269 C45H53NO14 C\C=C(/C)\C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 DBXFAPJCZABTDR-UJLUYDJNSA-N SID49733780 781504 Y 0.8225 1.01 0.9475 32 7.21200000000001 32 7.21200000000002 4.31827957143644 4.30855337841965 Yes 1.67387969152777 2.90344662158037 C46H55NO14 CC\C=C\CC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 LSOVJCKSKLRBIC-FGERMKIPSA-N SID49734325 851979 N, Y 0.150350877192982 0.904736842105263 0.150350877192982 57 6.54106171284787 57 6.58486718921802 4.66336546338051 4.69787452399953 Yes 1.40166944765736 1.88699266521849 C20H17ClN4O4S CC(=O)Nc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)Cc3ccccc3)cc1 NVBYJSDGCXDSDE-UHFFFAOYSA-N SID164339378, SID49734493 809907 N, Y 0.0814285714285714 0.724285714285714 0.438571428571429 14 5.56893526785714 14 5.66407924107143 4.36687193257984 4.36346413309503 Yes 1.29806939356091 1.3006151079764 C21H22N4O6S COc1ccc(cc1S(=O)(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-])c4onc(C)c4 ACCJQPCURONANU-UHFFFAOYSA-N SID49734577 983312 N, Y 0.0969565217391304 0.0534782608695652 0.183913043478261 23 6.02043070652174 23 5.98698011363637 3.92709518951594 3.95983725590534 Yes 1.51192580066464 2.02714285773103 C24H23FN6O5S Oc1nc(nc2c1nnn2Cc3ccc4OCCOc4c3)C5CCN(CC5)S(=O)(=O)c6ccc(F)cc6 FDYDNIQKJZHTDU-UHFFFAOYSA-N SID49735277 965766 N, Y 0.71 0.06 0.76 40 5.378424296875 40 5.395359375 3.31668928766895 3.30171011818286 Yes 1.63411056145941 2.09364925681714 C21H18N4O7S3 COc1cc(\C=C/2\C(=O)N=C3SC(=NN3C2=N)S(=O)(=O)C)ccc1OS(=O)(=O)c4ccc(C)cc4 HXFMDZSREZEIBE-BXODQFHZSA-N SID49735952 798318 N, Y 0.191818181818182 0.555454545454546 0.191818181818182 11 6.94564001623377 11 6.98950744047619 5.34562128088866 5.57951100603797 Yes 1.25270967884325 1.40999643443822 C22H25N3O7S COc1ccc(cc1)N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c3c(C)onc3C POOYQSZHNVTTQW-UHFFFAOYSA-N SID49736237 927251 N, Y 0.152857142857143 0.295714285714286 0.295714285714286 7 6.07644961734694 7 6.36834226190476 4.5538236084863 4.4706187820207 Yes 1.42448787794568 1.89772347988406 C24H22N6O4 CC(=O)c1cccc(NC(=O)CCc2nnc3ccc(NCc4ccc5OCOc5c4)nn23)c1 LKYDJQBXSQDZCE-UHFFFAOYSA-N SID49736443 855103 N, Y 0.11 0.31 0.21 10 5.092615625 10 5.15649513888889 4.2060040970234 4.12635612253946 Yes 1.24964859691157 1.03013901634943 C22H24N2O7S COc1cccc(c1)c2oc(C)c(CS(=O)(=O)CC(=O)Nc3cc(OC)ccc3OC)n2 BLXSGSYBYHWKRS-UHFFFAOYSA-N SID49736507 772526 N, Y 0.0671428571428571 0.0957142857142857 0.0385714285714286 35 5.27855734693878 35 5.29169340861345 3.89304669758731 3.86761566749116 No 1.3682055983722 1.42407774112229 C16H18BrN5O5S2 COC(=O)c1sc(N=C(S)NNC(=O)c2c(Br)c(C)nn2C)c(C(=O)OC)c1C HYVJKDVHTPBYQF-UHFFFAOYSA-N SID49816601 899576 N, Y 0.0403030303030303 0.0706060606060606 0.0403030303030303 33 6.08682765151515 33 5.90577916666666 4.55952623769463 4.55836294910241 No 1.29559213090515 1.34741621756425 C22H20BrN3O5S NC(=O)C1CCN(CC1)C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c4ccccc4C2=O NCBMMENYJHPYPJ-UHFFFAOYSA-N SID49817427 943535 N, Y 0.245294117647059 0.539411764705882 0.186470588235294 34 5.01661213235294 34 4.96494328703704 4.76703302844373 4.72219482328613 Yes 1.05140585529294 0.242748463750908 C26H33N5O2 CCn1nc(C)c(CNC(=O)c2ccc(OC3CCN(Cc4ccccn4)CC3)cc2)c1C PEFWBBWWYOWQTH-UHFFFAOYSA-N SID49818051 983063 N, Y 0.121111111111111 0.121111111111111 0.565555555555556 9 5.63576388888889 9 5.82895833333333 5.23624487442317 5.40148332026642 Yes 1.07914030049172 0.427475013066913 C24H23FN6O5S COC(=O)c1ccc(Cn2nnc3c(O)nc(nc23)C4CCN(CC4)S(=O)(=O)c5ccc(F)cc5)cc1 KBIGEQMBAYHNRX-UHFFFAOYSA-N SID49818783 782556 Y 0.135 1.01 0.385 8 5.15115736607143 8 5.64779315476191 4.43761843449897 4.17586639714784 Yes 1.35248415960324 1.47192675761407 C26H39FN4O5S CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CC1)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)cc2 VLJLJGASSMFFLW-UWJYYQICSA-N SID49820051 736556 Y 0.0626315789473684 1.01 0.167894736842105 19 5.05429135338346 19 5.11842647058824 4.16352167914806 4.06884182203675 No 1.25795661135485 1.04958464855149 C25H30N4O5S COc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c5COC(C)(C)Cc5c3c2N)c(OC)c1 FKPIYWXSJKHHNL-UHFFFAOYSA-N SID49821109 790611 N, Y 0.243333333333333 0.21 0.51 30 5.31308364583333 30 5.39482148944806 5.11416511033316 5.04676861330726 Yes 1.06896549115072 0.348052876140796 C22H30N4O5S2 CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNc2cccc(c2)S(=O)(=O)N3CCCC3)c1 CMBONPJLQVAPQD-UHFFFAOYSA-N SID49821117 896331 N, Y 0.17 0.77 0.21 25 5.41975410714286 25 5.28544196428572 4.38408402122539 4.32572017553704 Yes 1.22186404802052 0.959721788748677 C25H24N2O7 CC1=CC(=O)Oc2cc(OCC(=O)N3CCN(CC3)C(=O)C4COc5ccccc5O4)ccc12 KTWFXIFKIBGVNZ-UHFFFAOYSA-N SID49821948 1015782 N, Y 0.21 0.21 0.16 20 5.59193526785714 20 5.54779674369748 3.59233065105361 3.57649763591967 Yes 1.55118143738711 1.97129910777781 C26H27NO9 COc1ccc(\C=C\2/Oc3cc(OCC(=O)N4CCC(CC4)C(=O)O)ccc3C2=O)c(OC)c1OC YBWIAEIOEVTIHX-MTJSOVHGSA-N SID49822526 922472 N, Y 0.115263157894737 0.852105263157895 0.378421052631579 19 5.49216752819549 19 5.45021577380953 4.90162284568694 4.82976412564864 Yes 1.1284641717524 0.620451648160887 C25H30N4O4S COc1ccc(NC(=O)c2sc3nc(N4CCCC4)c5COC(C)(C)Cc5c3c2N)c(OC)c1 FVGULLYNQBKLHZ-UHFFFAOYSA-N SID49824858 770118 N, Y 0.227391304347826 0.575217391304348 0.749130434782609 23 6.0112527173913 23 5.9158671875 4.19061903483521 4.13608122870274 Yes 1.43030730306897 1.77978595879726 C28H28N2O8 CC(=O)Oc1ccc2C(=C(CC(=O)N3CCN(CC3)C(=O)C4COc5ccccc5O4)C(=O)Oc2c1C)C GVJXRBKIUOBWIV-UHFFFAOYSA-N SID49828890 1000725 N, Y 0.0814285714285714 0.224285714285714 0.224285714285714 14 4.98427933673469 14 5.01685714285714 4.00525567638242 3.92192648273857 Yes 1.27918184212214 1.09493066011857 C24H30ClN3O2S CC(C)c1cc(Cl)c(C)cc1OCC(=O)Nc2sc3c(CC(C)(C)NC3(C)C)c2C#N WIYVEPSNKWJCPK-UHFFFAOYSA-N SID49829171 900384 N, Y 0.977741935483871 0.751935483870968 1.01 31 6.14710210253456 31 6.14215290178571 3.61148827608662 3.5885126307236 Yes 1.71161523835773 2.55364027106211 C41H76N2O15 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(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O RXZBMPWDPOLZGW-HITVVWEBSA-N SID144204248, SID144206701, SID144212152, SID50086576 9057 N, Y 0.0725 0.72875 0.5725 32 7.96762500000005 32 7.96762500000005 5.84551601270001 5.85902503619838 Yes 1.35988922231502 2.10859996380167 C22H22O8 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3C(COC3=O)[C@@H](O)c4cc5OCOc5cc24 YJGVMLPVUAXIQN-DPUNPDONSA-N SID50106797, SID50106798, SID90341233 861730 Y 0.954444444444444 1.01 0.982222222222222 36 5.68680000000001 36 5.68680000000001 5.49319071516579 5.5257543892706 Yes 1.02914454740191 0.161045610729406 C46H58N4O14S CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.OS(=O)(=O)O AQTQHPDCURKLKT-DSRPYOOMSA-N SID50107139 977982 Y 0.926666666666667 1.01 1.01 36 6.22004928282077 36 6.22314255275974 5.51655773600958 5.56059246379734 Yes 1.11915098854591 0.662550088962402 C46H60N4O13S CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.OS(=O)(=O)O KDQAABAKXDWYSZ-DSRPYOOMSA-N SID50107160 1797628 N, Y 0.91 0.91 1.01 10 5.72212872023809 10 5.7273045014881 6.51274212025227 6.70750576052185 Yes 0.853865014204998 -0.980201259033755 C53H66N4O20 CCC1=C[C@@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O CILBMBUYJCWATM-NRRBWQJZSA-N SID50111727 975726 Y 1.01 1.01 1.01 9 5.906375 9 5.906375 2.18819862356867 2 Yes 2.9531875 3.906375 C40H64O12 CC1CC2CCC(O2)C(C)C(=O)OC(C)CC3CCC(O3)C(C)C(=O)OC(C)CC4CCC(O4)C(C)C(=O)OC(C)CC5CCC(O5)C(C)C(=O)O1 RMIXHJPMNBXMBU-UHFFFAOYSA-N SID50112886 7541 Y 0.135 1.01 0.26 16 8.087 16 8.087 5.20728524439162 5.17822869202314 Yes 1.56173094719778 2.90877130797686 C22H20N2O5 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)C(O)(CC)C(=O)OC4 FJHBVJOVLFPMQE-UHFFFAOYSA-N SID164339440, SID50112971 1023562 Y 1.01 1.01 1.01 4 8.31787351190477 4 8.31787351190477 3.45438917778831 3.65267045454546 Yes 2.27720338185829 4.66520305735931 C42H66O14 CO[C@H]1[C@@H](O)CC(OC2[C@@H](O)CC(OC3[C@@H](O)C[C@H](OC4CC[C@@]5(C)C(CCC6C5CC(O)[C@]7(C)[C@@H](CCC67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C IYJMSDVSVHDVGT-DUVNMCAVSA-N SID50113267 946146 Y Y 0.960617283950617 1.01 0.170493827160494 81 9.658875 81 ultrapotent 9.658875 9.658875 4.39498607958037 4.36964782808769 Yes 2.21044701541247 5.28922717191231 C39H43N3O11S COc1cc2c(CCN[C@@]23CS[C@@H]4C5C6N(C)C(Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5C(COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O PKVRCIRHQMSYJX-XHKCZRNKSA-N SID124893659, SID50125873, SID504145 311510 Y 0.926666666666667 1.01 0.926666666666667 12 8.55755803571431 12 8.55755803571431 4.76435491302987 4.68125152561408 Yes 1.82804918490077 3.87630651010023 C43H53NO14 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)C(O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C ZDZOTLJHXYCWBA-OBFJEUQQSA-N SID50125903 936075 N, Y 0.06 0.06 0.26 20 5.16346361607143 20 5.12879017857143 4.57106879477514 4.55229554535208 No 1.12663822624784 0.57649463321935 C20H18ClN5O4S [O-][N+](=O)c1ccc(Cl)c(c1)S(=O)(=O)Nc2cccc(c2)c3ccc(nn3)N4CCCC4 GTXBNIVHPIJUIB-UHFFFAOYSA-N SID51086123 881138 N, Y 0.115263157894737 0.852105263157895 0.0626315789473684 19 5.54158282424812 19 5.51206820436508 4.21358754451057 4.23054668249558 No 1.3029210213356 1.28152152186949 C19H21Cl2N5O2 Clc1ccc(C(=O)N2CCN(CC2)c3ccc(nn3)N4CCOCC4)c(Cl)c1 DUDAZAKWGJXLLY-UHFFFAOYSA-N SID51086424 804543 N, Y 0.121111111111111 0.676666666666667 0.121111111111111 9 5.4191875 9 5.4191875 4.76865293989418 4.76865293989418 Yes 1.13641893597739 0.650534560105821 C24H27N3O7S COc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCOCC3)c4ccccc24)c(OC)c1 UQIANRVYKCWYRL-UHFFFAOYSA-N SID51086895 937454 N, Y 0.0766666666666667 0.676666666666667 0.276666666666667 15 5.58084523809524 15 5.52766758241758 4.54839580374307 4.51762513200905 Yes 1.2235781900654 1.01004245040853 C24H21N5O3S2 COc1ccc(cc1)C2CC(=NN2C(=O)CSC3=NC(=O)N4C=CC(=CC4=N3)C)c5cccs5 DLXOTGCBJHRJEK-UHFFFAOYSA-N SID51087689 828638 N, Y 0.13 0.69 0.17 25 5.6895625 25 5.71073295454546 3.64135327958088 3.63859259681275 Yes 1.56948952173096 2.07214035773271 C29H22ClNO6 Oc1ccccc1[n+]2c(cc(c(O)c2c3ccccc3)c4ccccc4)c5ccccc5.[O-]Cl(=O)(=O)=O PNAUEWBVGDDEOA-UHFFFAOYSA-N SID51087995 846970 N, Y 0.0444827586206897 0.0444827586206897 0.0789655172413793 29 5.24118211206897 29 5.20527625 4.91432972942125 4.91854092049082 No 1.05829682707622 0.286735329509178 C24H28ClN3O3S Cl.CN(C)CCCN(C(=O)c1ccc2CCCCc2c1)c3nc4cc5OCOc5cc4s3 QBELLQANYUDETG-UHFFFAOYSA-N SID51090031 818455 N, Y 0.191818181818182 0.282727272727273 0.373636363636364 11 5.50654788961039 11 5.4132251984127 4.11720961971184 4.06968797417044 Yes 1.33013273567149 1.34353722424226 C24H21N5O3S2 COc1ccc(cc1)C2CC(=NN2C(=O)CSC3=NC(=O)N4C=C(C)C=CC4=N3)c5cccs5 MYMZEAGZKFDMLN-UHFFFAOYSA-N SID51090489 975639 N, Y 0.373636363636364 0.464545454545455 0.828181818181818 11 5.20583299512987 11 5.29164012896825 4.99835473476928 5.15383812976238 Yes 1.02673774296676 0.137801999205875 C27H33ClN4O6 COCCN(C(=O)COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C4=C(N)N(Cc5ccccc5)C(=O)NC4=O NSHDUZNONMWXSP-UHFFFAOYSA-N SID56314769 939825 N, Y 0.279230769230769 0.51 0.202307692307692 26 5.1743224845467 26 5.07035717075893 4.62731194984377 4.60726951569027 Yes 1.10051238667319 0.46308765506866 C21H23ClN4O3S2 Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc4cc(ccc4Cl)S(=O)(=O)C)c2c1C LXWGRTJIZBKHFP-UHFFFAOYSA-N SID56315284 837759 N, Y 0.135 0.385 0.51 8 4.54437455357143 8 5.02197428571428 4.06790322017449 3.82885949339904 Yes 1.3116110148132 1.19311479231524 C24H31N3O5S COc1ccc(CN(C)C(=O)c2cc(ccc2N3CCCC3)S(=O)(=O)N4CCOCC4)cc1 JGSXYHIVJDHESW-UHFFFAOYSA-N SID56315579 913113 N, Y 0.0688235294117647 0.274705882352941 0.0394117647058824 34 5.32381158088235 34 5.35915625 4.60866658931988 4.59506576826244 No 1.16628499357181 0.76409048173756 C22H19F2N3O2S Fc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)Nc3nc(cs3)c4ccc(F)cc4 ZRFUJOKSXSJEJW-UHFFFAOYSA-N SID56316099 858111 N, Y 0.16 0.96 0.16 20 6.164900625 20 6.23601458333333 4.78794287001173 4.73101844925726 Yes 1.3181125058416 1.50499613407607 C21H25N3O5S Cc1cccc(NC(=O)C2CCN(CC2)S(=O)(=O)c3ccc4OCCCOc4c3)n1 XGPRKRXGSFJXJI-UHFFFAOYSA-N SID56316804 839869 N, Y 0.0869230769230769 0.971538461538462 0.0484615384615385 26 5.43227472527473 26 5.48053125 4.61466219927473 4.65340160326297 No 1.17774731631954 0.827129646737034 C20H17F3N2O6 FC(F)(F)C1=CC(=O)Oc2cc(OC(=O)CN3C(=O)NC4(CCCCC4)C3=O)ccc12 DDLBKBMVMRXEPM-UHFFFAOYSA-N SID56318679 986368 N, Y 0.121111111111111 0.51 0.121111111111111 18 4.95059375 18 4.93341875 2.82608399715489 2.80083751624065 Yes 1.7614084078043 2.13258123375935 C17H16FN5O3S3 CC(SC1=NN(C(=S)S1)c2ccc(F)cc2)C(=O)C3=C(N)N(C)C(=O)N(C)C3=O KZIMMYJDUSAUBE-UHFFFAOYSA-N SID56319126 1015816 N, Y 0.0444827586206897 0.872068965517241 0.216896551724138 29 5.87086584051724 29 5.848046875 4.23413555624621 4.20810714126043 No 1.38970959595111 1.63993973373957 C22H23N3O5S COc1ccc(cc1NC(=O)c2cccc(c2)n3cccc3)S(=O)(=O)N4CCOCC4 NQNBIGTYBJDVBI-UHFFFAOYSA-N SID56319647 1033920 N, Y 0.36 0.31 0.66 20 5.591821875 20 5.62202083333333 5.07460173181434 5.07390605712167 Yes 5.07347718523608 1.10802619718241 0.548114776211664 C21H24BrN3O6S COc1ccc(cc1NC(=O)CCNC(=O)c2ccc(Br)cc2)S(=O)(=O)N3CCOCC3 SHJQAXBUNUUVBE-UHFFFAOYSA-N SID56320284 797699 N, Y 0.31 0.51 0.11 10 5.21733875 10 5.14545915178571 4.75690213556387 5.22249985268522 Yes 0.985248309607918 -0.0770407008995075 C27H26F4N2O7 COC(=O)[C@@]12CCCN1[C@@H]([C@@H]3[C@H]2C(=O)N(C)C3=O)c4ccc(c(OC)c4)c5ccc(F)cc5.OC(=O)C(F)(F)F HLLLQRDQMFESNC-MNRJGUIWSA-N SID56320958 938036 N, Y 0.121111111111111 0.121111111111111 0.676666666666667 9 5.22010823545792 9 5.22010823545792 5.03075441276794 5.03163300269351 Yes 1.03745806434283 0.188475232764413 C28H40N4O6 CCCCCN(C(=O)CCC(=O)OCC(=O)c1ccc(CCC)cc1)C2=C(N)N(CCCC)C(=O)NC2=O SBYKRTHLSXFHMA-UHFFFAOYSA-N SID56321266 900618 N, Y 0.31 0.343333333333333 0.676666666666667 30 5.07820763888889 30 5.11150528846154 4.15393100823628 4.1547468375436 Yes 1.23028080610649 0.95675845091794 C23H32N4O5S2 CCN(CC)S(=O)(=O)c1cc(NC(=O)CNc2cccc(c2)S(=O)(=O)N3CCCC3)ccc1C LKOUCLURENXPOO-UHFFFAOYSA-N SID56321679 739420 N, Y 0.105238095238095 0.962380952380952 0.248095238095238 42 5.02459126984127 42 5.0634375 4.78277822639237 4.80403409679511 Yes 1.05399699460459 0.259403403204889 C21H19N5O3S Cc1ccc(cc1)C2(C)NC(=O)N(CC(=O)Nc3nc(cs3)c4ccccn4)C2=O AVFZPVYJKLTCTP-UHFFFAOYSA-N SID56322291 1015483 N, Y 0.115263157894737 0.115263157894737 0.0626315789473684 19 5.87811677631579 19 5.87392095588235 5.04027350797746 5.01993311118534 No 1.17011936728682 0.853987844697013 C22H24ClN3O2S CC(C)(CNC(=O)c1cc(nc2ccccc12)c3ccc(Cl)s3)N4CCOCC4 QUTRGHGLWLFLHJ-UHFFFAOYSA-N SID56323321 784957 N, Y 0.176666666666667 0.51 0.343333333333333 6 6.17439583333333 6 5.968234375 4.9812883123749 5.09897497389966 Yes 1.1704772832873 0.86925940110034 C20H21N3O5S2 CS(=O)(=O)c1ccc(NC(=O)c2ccc3N4CCCCCC4=NS(=O)(=O)c3c2)cc1 DVULFOWQAMGPAJ-UHFFFAOYSA-N SID56324036 991828 N, Y 0.358837209302326 0.847209302325581 0.265813953488372 43 5.44483938953488 43 5.39971394230769 6.48477492991441 6.53042822184532 Yes 0.82685449696006 -1.13071427953763 C29H43ClN2O5 O.Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3C2C[C@@H]1C[C@H]4NCCc5cc(OC)c(OC)cc45 LUAVTILJYYPSGE-KIYOUXAASA-N SID56422424 1036746 N, Y 0.0484615384615385 0.279230769230769 0.0869230769230769 26 5.05321960851648 26 5.03971651785715 3.61858982034728 3.59885233268243 No 1.40036768724566 1.44086418517472 C18H21NO2 CC1CCC(CC1)NC(=O)c2cc3ccccc3cc2O VCVFBWYJDTUZIV-UHFFFAOYSA-N SID56423632 858334 N, Y 0.215128205128205 0.0356410256410256 0.830512820512821 39 4.86345001526252 39 4.93337789115646 5.35766316297576 5.33747677734738 Yes 0.924290277401123 -0.404098886190918 C35H63N7O7 CC(C)(C)OC(=O)NCCCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)C(=O)OC(C)(C)C ZEWFDRRNFOUMJZ-LJAQVGFWSA-N SID56436692 748541 N, Y 0.81952380952381 0.152857142857143 0.962380952380952 21 6.23004285714286 21 6.2295625 3.58592719260632 3.4648219418137 Yes 1.79794592755871 2.7647405581863 C44H76N12O6 CC[C@@H](C)[C@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCOCC3)n4cc(CCCCCN)nn4 XBIJQEWBNQMYOL-PILPWRDFSA-N SID56436702 864018 N, Y 0.51 0.51 1.01 10 8.4185 10 8.4185 3.11131584492303 2.60045761727994 Yes 3.23731482645954 5.81804238272006 C40H68N12O6 NCCCCCc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCOCC4)nn1 QDBARIVILUDAKW-UHFFFAOYSA-N SID56436703 997270 N, Y 0.635 0.26 0.885 8 7.92525 8 7.92525 3.33473016832434 2.64660263548152 Yes 2.99449939849323 5.27864736451848 C41H70N12O7 NCCCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCOCC4 BXMRXVKGPLBXLZ-BHVANESWSA-N SID56436705 781819 N, Y 0.926666666666667 0.343333333333333 1.01 12 8.50540625 12 8.50540625 3.95608753961794 3.79353323127243 Yes 2.24208033288985 4.71187301872757 C38H63N11O7 C[C@H](O)[C@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCOCC3)n4cc(C)nn4 LUWALJCFUWFCHB-UZNNEEJFSA-N SID56436706 785084 N, Y 1.01 0.343333333333333 1.01 6 5.16492013888889 6 5.24123809523809 4.04952004569234 3.70799373909233 Yes 1.41349701861176 1.53324435614576 C37H65N7O8 CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C)n2cc(CCCC(=O)O)nn2 DMHXOGSOHKPREY-PMERELPUSA-N SID56436784 975600 N, Y 0.33258064516129 0.977741935483871 0.913225806451613 31 7.23349059139785 31 7.30305115858844 4.45277480324313 4.43632875097219 Yes 1.64619250928778 2.86672240761625 C30H42O8 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O MYEJFUXQJGHEQK-BVLCKXLMSA-N SID56463137 742745 N, Y 0.797878787878788 0.97969696969697 1.01 33 6.6748125 33 6.6748125 3.1379151372458 2.98852747966886 Yes 2.23347870996977 3.68628502033114 C46H62N4O11 CCC(C)N1CCC2(CC1)N=C3C4=C(O)c5c(O)c(C)c6O[C@](C)(OC=C[C@H](OC)[C@@H](C)[C@@H](OC(=O)C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N4)C(=O)c6c5C3=N2 AKRQWYTYCZTTAV-OUQGXSTASA-N SID56463170 936082 N, Y 1.01 0.61 0.81 5 5.90690089285714 5 5.71597172619047 3.55612203872017 4.04831536472818 Yes 1.41193835242978 1.66765636146229 C41H76N2O15 CCC1OC(=O)C(C)C(OC2C[C@@](C)(OC)C(O)C(C)O2)C(C)C(O[C@@H]3OC(C)CC(C3O)N(C)C)[C@](C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)[C@]1(C)O RXZBMPWDPOLZGW-YVNHRGETSA-N SID56463702 979358 N, Y 1.01 0.51 1.01 6 7.03422797619048 6 7.01401339285715 4.20013978861706 4.06006517569717 Yes 1.72756177286064 2.95394821715998 C42H71ClN16O6 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H]([C@@H](C)O)n5cc(CCCCN)nn5 DEXYMUJYJBAZEK-KLWFKWNQSA-N SID57255480 1013605 N, Y 0.724285714285714 0.295714285714286 1.01 7 7.01583303571429 7 7.00716964285714 5.74065081343922 5.96181643122205 Yes 1.17534139531042 1.04535321163509 C38H63ClN18O6 Cl.C[C@@H](O)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)Cn4cc(CCCN=C(N)N)nn4)n5cc(CCCCN)nn5 JJPGVHGEWTZZNW-CGKOTPGWSA-N SID57255481 900972 N, Y 1.01 0.26 1.01 4 7.4375625 4 7.43756250000001 4.00839755767293 3.23847157337996 Yes 2.29662738470096 4.19909092662005 C40H67ClN16O5 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)Cn5cc(CCCCN)nn5 QSUKCRUCFTUZMU-XLQCLRHOSA-N SID57255482 1013604 N, Y 1.01 0.51 1.01 2 7.88009375000001 2 7.88009375000001 4.51606785839344 4.51606785839344 Yes 1.74490153759631 3.36402589160657 C44H75ClN16O5 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H]([C@@H](C)CC)n5cc(CCCCN)nn5 UEFPSAOIBOLMDA-GQUVOIHNSA-N SID57255484 782728 N, Y 1.01 0.581428571428571 1.01 7 6.87097142857143 7 6.84255729166668 3.96020698260547 3.82698875101277 Yes 1.78797423688687 3.01556854065391 C42H69ClN16O8 Cl.CC(O)Cc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(CCC(=O)O)nn5 LSMZLOQUGJNPDD-PZSBRBCFSA-N SID57255485 737918 N, Y 1.01 0.51 1.01 8 7.35528125000001 8 7.35528125000001 4.30631967952463 4.38723935283277 Yes 1.67651697536193 2.96804189716724 C40H67ClN16O5 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)Cn4cc(CCCCN)nn4)n5cc(CCCCN)nn5 CCBYJZRNPGFCJA-YZWUSWNESA-N SID57255486 940298 N, Y 1.01 0.41 1.01 5 6.791625 5 6.79162500000001 3.56826945371681 3.29824437581301 Yes 2.05916367198409 3.493380624187 C41H69ClN16O7 Cl.CC(O)Cc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H]([C@@H](C)O)n5cc(CCCCN)nn5 SBSCUGUDICISFX-UIRBHLNCSA-N SID57255493 1013606 N, Y 0.81 0.41 1.01 5 7.12875375 5 7.116625 3.57700995076381 3.36195458387534 Yes 2.11681176007935 3.75467041612466 C42H71ClN16O7 Cl.CC(O)Cc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(CC(C)O)nn5 MKTSMABDHLOPBV-DXBNLHAGSA-N SID57255495 817806 N, Y 0.898888888888889 0.232222222222222 1.01 9 6.82844305555556 9 6.80181640625 4.12006618682907 4.10304787606237 Yes 1.65774726781341 2.69876853018763 C41H67ClN16O8 Cl.C[C@@H](O)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(CCC(=O)O)nn4)n5cc(CCCCN)nn5 GJBSVKCQIIUMBB-JUIMIEMKSA-N SID57255497 742320 N, Y 0.867142857142857 0.438571428571429 1.01 7 6.44028125 7 6.44028125 4.72994869508616 4.54227517740125 Yes 1.4178536082626 1.89800607259875 C50H74O14 CC1CC2OC3CC(O)C(O[C@@]3(C)CC2OC4CC[C@@]5(C)O[C@@]6(C)CC7O[C@H]8CC9O[C@@]%10(C)C(O)CC(CC(=C)C=O)OC%10CC9OC8\C=C/C[C@@]7(C)OC6CC5OC14)\C(=C/CO)\C UJQILEWLFZXTGQ-CLIRLKSOSA-N SID57255499 951240 Y 0.373636363636364 1.01 0.464545454545455 11 5.67776704545456 11 5.50309821428572 4.73155379812997 4.63583269076338 Yes 1.18707869359701 0.867265523522343 C21H24FN3O5S Fc1ccccc1C(=O)Nc2cc(ccc2N3CCOCC3)S(=O)(=O)N4CCOCC4 NRKLVEKYHAFQSP-UHFFFAOYSA-N SID57255909 1014270 N, Y 0.0626315789473684 0.641578947368421 0.220526315789474 19 4.99274342105263 19 5.030025390625 3.47071543248637 3.31999793871869 No 1.51506882940002 1.71002745190631 C19H21N5O3S CC(C)n1ncc2c(cc(nc12)C3CC3)C(=O)Nc4ccc(cc4)S(=O)(=O)N PCGVSZRRVBOKJA-UHFFFAOYSA-N SID57255969 742668 N, Y 0.843333333333333 0.176666666666667 1.01 6 5.72295089285714 6 5.72295089285714 4.40192117225547 4.63964423785735 Yes 1.23348916413903 1.08330665499979 C36H59ClN18O5 Cl.NCCCCc1cn(CC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)Cn5cc(CCCN=C(N)N)nn5)nn1 XKWSCPZVMRRPBK-UHFFFAOYSA-N SID57257240 738358 Y 0.121111111111111 1.01 0.398888888888889 18 7.38262028769841 18 7.42283720238095 4.51476849655873 4.44972773272446 Yes 1.66815536775238 2.97310946965649 C23H27N5O4S COc1ccc(OCC(=O)NNC(=O)C2CCN(CC2)c3ncnc4sc(C)c(C)c34)cc1 JBVZLGSHGPLQBO-UHFFFAOYSA-N SID57258413 780918 N, Y 0.245294117647059 0.774705882352941 0.362941176470588 17 5.54072977941176 17 5.48421875 4.27891576366396 4.47914906178443 Yes 1.22438853325751 1.00506968821557 C20H23N5O3S2 Cc1sc2ncnc(N3CCC(CC3)C(=O)Nc4ccc(cc4)S(=O)(=O)N)c2c1C CBQRSKMWUASQDA-UHFFFAOYSA-N SID57261322 821587 N, Y 0.06 0.21 0.06 20 5.63739375 20 5.69884375 4.65091502118992 4.62277249314386 No 1.23277616591604 1.07607125685614 C21H23N3O5S O=C(Nc1cccc(c1)S(=O)(=O)N2CCOCC2)c3ccc(cc3)N4CCCC4=O HCHQMTSFRNJTLA-UHFFFAOYSA-N SID57261917, SID87544619 822298 N, Y 0.0933333333333333 0.926666666666667 0.176666666666667 12 6.81102864583333 12 6.81102864583333 4.52891744633732 4.41718800074949 Yes 1.54193768630125 2.39384064508384 C19H20N2O7S COc1ccc(cc1NC(=O)c2ccc3OCOc3c2)S(=O)(=O)N4CCOCC4 BMMHBSOMJGUCFZ-UHFFFAOYSA-N SID57261955, SID87544620 958271 N, Y 0.201489361702128 0.648297872340426 0.201489361702128 47 5.85620079787234 47 5.81923224431818 4.32208849750463 4.336757124843 Yes 1.34183955356477 1.48247511947518 C20H20N4O4S2 Cc1ccc(cc1S(=O)(=O)N2CCOCC2)C(=O)Nc3nc(cs3)c4ccccn4 ICXBYAWXQRDDNK-UHFFFAOYSA-N SID160657082, SID57262495 978381 Y 1.01 1.01 1.01 3 6.6748125 3 6.6748125 5.64666806683645 5.64666806683645 Yes 1.18207984266013 1.02814443316355 C48H72O14 CC[C@H](C)[C@@H]1O[C@]2(CC3C[C@@H](CC=C(C)C(O[C@H]4CC(OC)C(O[C@H]5CC(OC)C(O)C(C)O5)C(C)O4)C(C)C=CC=C6CO[C@@H]7C(O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=CC1C RRZXIRBKKLTSOM-YCYJKDKUSA-N SID57264400 825448 N, Y 0.0725 0.885 0.04125 32 5.26692123325893 32 5.14565862068965 4.52827634016047 4.53832490763687 No 1.13382332147061 0.607333713052784 C19H17FN4O4S2 Fc1ccc(cc1C(=O)Nc2nc(cs2)c3ccccn3)S(=O)(=O)N4CCOCC4 NICSHCLYCYSBTC-UHFFFAOYSA-N SID57264519 1032649 N, Y 0.0725 0.26 0.1975 16 5.9063828125 16 6.0856875 4.39226343535616 4.40432168436997 No 1.38175363566128 1.68136581563003 C19H22ClN3O5S COc1ccc(NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N3CC(C)OC(C)C3)cn1 ZKSBMDNRQWLLPO-UHFFFAOYSA-N SID57265838 876814 N, Y 0.0725 0.9475 0.1975 16 5.483703125 16 5.50047083333333 4.95797732494411 4.97423703802435 Yes 1.10579186140233 0.526233795308984 C23H24N2O5S COc1ccc(cc1)S(=O)(=O)Cc2oc(cc2)C(=O)N3CCN(CC3)c4ccccc4 NDLWOTAVZCPVBQ-UHFFFAOYSA-N SID26670616, SID7964764 909256 N, Y 0.0745161290322581 0.300322580645161 0.300322580645161 31 5.61819596774194 31 5.593415625 4.69950694538877 4.70880976415839 No 1.18786188127091 0.88460586084161 C25H33N3O5S COc1ccccc1N2CCN(CC2)C(=O)COc3ccc(cc3)S(=O)(=O)NC4CCCCC4 GICVFHLCACYLTQ-UHFFFAOYSA-N SID26670672, SID7965113 737519 N, Y 0.0525531914893617 0.584468085106383 0.137659574468085 47 4.96548090805471 47 4.96566944875777 5.27099503344486 5.29993778279161 No 0.936929762624916 -0.334268334033844 C24H27N3O5 CCOC(=O)N1CCC(CC1)NC(=O)c2cccc3CN(C(=O)c23)c4ccc(OC)cc4 XINSMRKQRPCGCW-UHFFFAOYSA-N SID24838633, SID7965576, SID87544701 955127 N, Y 0.0576190476190476 0.152857142857143 0.20047619047619 21 7.39727806122449 21 7.34978869047619 4.29440932404224 4.24171231724431 No 1.73274096420831 3.10807637323188 C22H21FN6O4 COc1ccc(Cn2nnc3c(O)nc(nc23)C(=O)NCCc4ccc(F)cc4)cc1OC DZLCYVRQDFDQDK-UHFFFAOYSA-N SID24838693, SID7965618 817663 N, Y 0.05 0.09 0.09 25 5.35907142857143 25 5.35907142857143 4.83770614372976 4.83830937364766 No 1.10763306244122 0.520762054923768 C25H24N4O O=C1N(Cc2ccccc2)C(=Nc3ccccc13)N4CCN(CC4)c5ccccc5 JOABREFNWOBFQX-UHFFFAOYSA-N SID7965900 954377 N, Y 0.0869230769230769 0.894615384615385 0.125384615384615 26 6.25736816620879 26 6.27144702380952 5.58648226796102 5.60228503800244 Yes 1.1194444733297 0.669161985807083 C22H30N4O3S CC1(C)Cc2c(CO1)c(nc3sc(C(=O)N4CCCCC4)c(N)c23)N5CCOCC5 RSWAAMVDMQXIKG-UHFFFAOYSA-N SID7966127 921596 Y 0.398888888888889 1.01 0.454444444444444 18 7.16877653769842 18 7.18441123949581 4.88028994399171 4.81057076118218 Yes 1.49346337392411 2.37384047831363 C22H22N2O6 CCN1C=C(C(=O)Nc2ccc3OCCOc3c2)c4cc(OC)c(OC)cc4C1=O JOGUVJANXMPQPS-UHFFFAOYSA-N SID7966160 1310981 N, Y 0.100909090909091 0.646363636363636 0.100909090909091 11 6.62230113636364 11 6.65566666666667 3.66944918253848 3.51500650325115 Yes 1.8935005271002 3.14066016341552 C26H33N3O5 CCOC(=O)C1CCCN(C1)C(=O)c2ccc(C\N=C/3\C(=O)C(=C3N4CCC(C)CC4)O)cc2 KOQYAEBKNBEEHQ-SZXQPVLSSA-N SID24838954, SID7967056 851404 N, Y 0.0554545454545455 0.525151515151515 0.206969696969697 66 5.84844218073593 66 5.81672622767856 4.58166345754438 4.55962902963452 No 1.27570163929428 1.25709719804404 C23H24N4O4 CN1CCN(CC1)c2cc(NCCOC(=O)C)c3C(=O)c4ccccc4c5onc2c35 YMYSPXFEXQIONX-UHFFFAOYSA-N SID7967276, SID87343549 944144 N, Y 0.21 0.81 0.41 5 5.66781875 5 5.75429017857143 4.68179094345301 4.2687133494879 Yes 1.34801512949136 1.48557682908353 C23H23N5O5S CN1C(=O)Oc2cc(ccc12)S(=O)(=O)N3CCCC(C3)C(=O)N4CCn5c4nc6ccccc56 ZUMBIHBRWUFLIV-UHFFFAOYSA-N SID7967882 882666 N, Y 0.10375 0.04125 0.41625 32 5.99574232700893 32 5.98765372023809 4.58927924452141 4.5890033339213 Yes 1.30478303992027 1.39865038631679 C22H21N3O6S CCOC(=O)c1oc2ccc(cc2c1C)S(=O)(=O)n3nc(cc3N)c4ccc(OC)cc4 IBJODYJHLBMPRM-UHFFFAOYSA-N SID7968942 982706 N, Y 0.112564102564103 0.471538461538462 0.112564102564103 39 5.09313862179487 39 5.1005197368421 4.99291164288643 4.99970817184122 Yes 1.020163489855 0.100811565000885 C21H22N4O4S CCN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3oc(nn3)C4CC4 OFDGTKZSUYFKKW-UHFFFAOYSA-N SID7968981 749657 N, Y 0.152857142857143 0.295714285714286 0.295714285714286 7 5.53052232142858 7 5.72804017857144 4.42986655267436 4.2195918224493 Yes 1.35748679483566 1.50844835612214 C21H23N3O5S COc1ccc(NC(=O)C2CCCN2S(=O)(=O)c3ccc4NC(=O)CCc4c3)cc1 JXMTXOSQDINJBO-UHFFFAOYSA-N SID7969072 918459 N, Y 0.107560975609756 0.25390243902439 0.107560975609756 41 6.00433591027875 41 6.05985522959184 5.64694880508671 5.64952926394584 Yes 1.07263011597526 0.410325965645996 C22H27NO6 CCCOC(=O)c1[nH]c2CC(CC(=O)c2c1C)c3cc(OC)c(OC)c(OC)c3 JHENXINNVBHACJ-UHFFFAOYSA-N SID24838551, SID7969343 768315 N, Y 0.0688235294117647 0.715882352941177 0.421764705882353 17 5.58214206932773 17 5.44876398809524 3.55072186221342 3.42272195195189 No 1.59193883248037 2.02604203614335 C19H14N6O3S O=C(CSc1ccc2nnc(c3ccccn3)n2n1)Nc4ccc5OCOc5c4 SSVBULZIHCAJTF-UHFFFAOYSA-N SID7969822 879796 N, Y 0.0766666666666667 0.643333333333333 0.143333333333333 30 5.49031354166667 30 5.53364955357143 4.90874391782392 4.91006736587518 Yes 1.12700073975158 0.623582187696251 C22H25N3O4 CCOc1ccccc1N2C(=O)CC(Nc3ccc(cc3)N4CCOCC4)C2=O AKGUENMWHJKLQR-UHFFFAOYSA-N SID7971953 928187 N, Y 0.11 0.376666666666667 0.343333333333333 30 5.07688125 30 5.08516294642857 4.12915632626334 4.11394663859514 Yes 1.23607897553214 0.971216307833433 C21H26N2O6S3 Cc1ccc(cc1S(=O)(=O)N2CCCC2)S(=O)(=O)c3cccc(c3)S(=O)(=O)N4CCCC4 FQIZTSZXGRYKQO-UHFFFAOYSA-N SID26668841, SID7973130 837730 N, Y 0.894615384615385 0.0869230769230769 0.702307692307692 26 5.02199158653846 26 5.020359375 4.74484732589891 4.7755585956847 Yes 1.05126118220736 0.244800779315301 C21H25N7O3S2 CC(=O)CSc1nc2ccc(Nc3nc(nc(n3)N4CCOCC4)N5CCOCC5)cc2s1 WIIYFYLKSOQQID-UHFFFAOYSA-N SID26668830, SID7973403 1328620 N, Y 0.0688235294117647 0.480588235294118 0.0688235294117647 17 5.73799107142857 17 5.65368452380952 4.73297755078693 4.71783617332045 No 1.19836389312993 0.935848350489075 C24H25NO5S CCSCCO\C(=C/1\C(C2=COc3ccccc3C2=O)C4=C(CCCC4=O)N=C1C)\O AAUGCZOLWOMGOC-HIXSDJFHSA-N SID7976982 949700 N, Y 0.152857142857143 0.581428571428571 0.438571428571429 7 6.86069961734694 7 6.86069961734694 5.41823719798442 5.42536093635268 Yes 1.26456095692671 1.43533868099426 C22H28N6O4S COc1cc(cc(OC)c1OC)C(=O)NC2CCN(Cc3nnnn3Cc4cccs4)CC2 SVVRCNOVJMNANP-UHFFFAOYSA-N SID26667741, SID842944 901294 N, Y 0.04125 0.9475 0.41625 32 6.35207020089286 32 6.35207020089285 4.38979393514833 4.42932334369567 No 1.43409494137154 1.92274685719718 C23H28ClN7O3 CN(C)c1ccc(cc1)C(N2CCOCC2)c3nnnn3CCOC(=O)Nc4ccc(Cl)cc4 XKENEBBNLDNBCT-UHFFFAOYSA-N SID843223 1004924 N, Y 0.26 0.76 0.51 4 5.0644296875 4 5.05222916666667 4.87023607679986 5.00529015094118 Yes 1.00937788106383 0.0469390157254868 C20H23N7O2 COc1ccc(cc1)N2CCN(CC(=O)Nc3ccc(cc3)n4cnnn4)CC2 UWBBBPPIAIQGPV-UHFFFAOYSA-N SID843586 995788 N, Y 0.152857142857143 0.867142857142857 0.51 14 6.38951480654762 14 6.38350948946886 4.33977166744281 4.3012214028905 Yes 1.48411553173688 2.08228808657837 C21H22N4O6S2 CCN(CC)S(=O)(=O)c1ccc(cc1)c2oc(SCC(=O)Nc3ccc4OCOc4c3)nn2 VLCJQBWXQNBBIA-UHFFFAOYSA-N SID26667462, SID844663 853397 N, Y 0.100909090909091 0.222121212121212 0.191818181818182 33 6.35284821428571 33 6.35284821428571 4.55595545157782 4.58978853497871 Yes 1.38412655961614 1.763059679307 C23H24N2O8 COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1NC(=O)c3occc3 UJHCOWJYLLGOPD-UHFFFAOYSA-N SID26667794, SID845266 919931 N, Y 0.282727272727273 0.373636363636364 0.282727272727273 11 5.11579545454545 11 5.12946875 5.01990476352762 4.97844202629113 Yes 1.03033614189164 0.151026723708869 C24H27FN4O3 Cc1cccc2cc(CN(CCN3CCOCC3)C(=O)Nc4ccccc4F)c(O)nc12 FOIUBNUCXUXUPK-UHFFFAOYSA-N SID845654 965373 N, Y 0.0766666666666667 0.876666666666667 0.0766666666666667 15 5.68965625 15 5.68965625 5.38803741019098 5.38864557073297 Yes 1.05586017401142 0.30101067926703 C20H20N2O6S COc1ccc(cc1OC)C(=O)Nc2ccc(cc2)S(=O)(=O)NCc3occc3 HZHOSVAYYQRHNA-UHFFFAOYSA-N SID846675 767497 N, Y 0.176666666666667 0.843333333333333 0.51 6 5.70694940476191 6 5.7069494047619 5.59411437860915 5.80529996793834 Yes 0.983058487292714 -0.098350563176437 C24H25N3O7S Cc1ccc(cc1)S(=O)(=O)NCC(=O)N(CC(=O)NCc2occc2)Cc3ccc4OCOc4c3 JDVLRGGOSXLDLI-UHFFFAOYSA-N SID26726112, SID848188 890251 N, Y 0.191818181818182 0.555454545454546 0.191818181818182 11 6.19221631493507 11 6.07112648809524 4.93296241226046 5.04589211972066 Yes 1.20318198329443 1.02523436837458 C23H23FN2O5 CCN1C(=O)C2C(NC(Cc3ccc(O)cc3)(C2C1=O)C(=O)OC)c4ccccc4F DVARYMCFDJNTDD-UHFFFAOYSA-N SID849964 843563 N, Y 0.0565116279069768 0.0332558139534884 0.103023255813953 43 5.82251328903654 43 5.81942176870749 4.20283108039887 4.18635985729655 No 1.3900911453096 1.63306191141094 C22H22FN7O2S CN(C)c1ccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)cc1 LIIHRDKLHXRZIR-UHFFFAOYSA-N SID850949 829006 N, Y 0.483684210526316 0.931052631578947 0.904736842105263 38 7.43915959429825 38 7.43845782657658 4.32371350253928 4.29391071222368 Yes 1.73232708481831 3.1445471143529 C30H42O8 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O MYEJFUXQJGHEQK-SEXHJYIHSA-N SID85149103 833086 N, Y 0.0725 0.385 0.3225 32 6.63735393415179 32 6.61721529377881 5.24201336391098 5.25887773383766 No 1.25829418911968 1.35833755994115 C22H26ClN3O5S Cl.CCOC(=O)Nc1ccc2[S+]([O-])c3ccccc3N(C(=O)CCN4CCOCC4)c2c1 HIXPZCZVNZCCKN-UHFFFAOYSA-N SID851792 1825999 N, Y 0.51 0.51 1.01 2 5.92875 2 5.92875 3.86677532833834 3.86677532833834 Yes 1.53325432604013 2.06197467166166 C50H84O19 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O[C@H]2O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@H](CC[C@@]45C)[C@](C)(CCC=C(C)C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@]7(C)CC[C@H](O)C(C)(C)[C@H]37)[C@H](O)[C@H](O)[C@H]1O QKDFXHKCEBRIBS-FWHCNOIFSA-N SID85201812 979383 N, Y 0.143333333333333 0.343333333333333 0.276666666666667 30 5.86394791666667 30 5.82498325892857 4.21328648422214 4.22413042403826 Yes 1.3789780793179 1.60085283489031 C20H20N4O4S2 Cc1ccc(cc1C(=O)Nc2nc(cs2)c3ccccn3)S(=O)(=O)N4CCOCC4 WNIGGPZNBHBVQV-UHFFFAOYSA-N SID85269456 878277 Y 0.26 1.01 1.01 8 6.07225 8 6.07225000000001 3.51512475522314 3.26067723038373 Yes 1.86226650814052 2.81157276961628 C43H68N16O9S CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)[C@@H](N)CCSC VFBSGZZKGPGTDU-XGSOZPTJSA-N SID85305174 956934 N, Y 0.121111111111111 0.787777777777778 0.121111111111111 9 5.63638541666667 9 5.63638541666667 4.6275938114309 4.63443284809097 Yes 1.21619745099736 1.0019525685757 C24H23N5O5S CN1C(=O)N(C)c2nc(SCC(=O)NCc3ccc4OCOc4c3)n(Cc5ccccc5)c2C1=O OLESDCDRFZJHNP-UHFFFAOYSA-N SID853415 880970 N, Y 0.0814285714285714 0.51 0.224285714285714 14 5.44882589285714 14 5.46903125 4.03352597387044 4.03163895490457 Yes 1.35652803020638 1.43739229509543 C19H20N4O4S2 Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)Nc3nnc(s3)c4occc4 OGOJMQMWHIQNJS-UHFFFAOYSA-N SID853621 1684978 Y 0.898888888888889 1.01 0.898888888888889 18 7.29935714285715 18 7.29935714285715 4.18979863564935 4.20311112722607 Yes 1.73665575853439 3.09624601563108 C47H51NO14 CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RCINICONZNJXQF-POUKISRJSA-N SID47193750, SID855687 728937 Y 0.61 1.01 1.01 5 7.37162053571429 5 7.37162053571429 4.17820807567847 4.38299211245771 Yes 1.68186945049754 2.98862842325658 C41H67NO15 CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@@H](O)[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 DMUAPQTXSSNEDD-ARNTXJTDSA-N SID855755 1682286 N, Y 0.100909090909091 0.51 0.0327272727272727 44 5.13293555194805 44 5.12908875 3.75141563828122 3.81207679737059 No 1.34548410817375 1.31701195262941 C16H24O4 C[C@H]1CCC\C=C\C2C[C@H](O)CC2[C@H](O)\C=C\C(=O)O1 KQNZDYYTLMIZCT-GZQRUAOLSA-N SID855810 1548112 Y 0.676666666666667 1.01 0.914761904761905 21 7.53553037131519 21 7.54367158613445 4.30370938842146 4.25241967343959 Yes 1.7739715657069 3.29125191269486 C31H51NO9 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]3(C)O[C@H]3[C@@H]1C IUPCWCLVECYZRV-BCJGNPDCSA-N SID855945 845077 N, Y 0.0612820512820513 0.958717948717949 0.0612820512820513 39 5.54926201923077 39 5.54926201923077 4.60116860277956 4.63211405383956 No 1.19799770789991 0.917147965391207 C22H22N6O2 CC(C)(C)OC(=O)N1CC=C2[C@H](C1)[C@@H](c3cccnc3)C(C#N)(C#N)C(=C2C#N)N RQEJNDVQCMTJEN-ZWKOTPCHSA-N SID856201 929889 N, Y 0.176666666666667 0.676666666666667 0.398888888888889 18 6.28538591269841 18 6.37231130952381 4.9270376903862 4.95820483293916 Yes 1.28520533625199 1.41410647658465 C25H31N7O3 CCCn1c(nc2N(C)C(=O)NC(=O)c12)N3CCN(CC(=O)c4c(C)n(C)c5ccccc45)CC3 AADHGWGGROCAHV-UHFFFAOYSA-N SID856322 996569 N, Y 0.152857142857143 0.390952380952381 0.20047619047619 21 5.64659523809524 21 5.69763602941177 4.98995565500792 5.03254916048132 Yes 1.1321570535571 0.665086868930446 C18H20F3N5O3 COCCNc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc3cccc(c3)C(F)(F)F KBHLTBFWHFLTDR-UHFFFAOYSA-N SID856388 887091 N, Y 0.09 0.57 0.13 25 5.0209375 25 5.0209375 4.9229456021918 4.95096370206819 Yes 1.01413336920701 0.0699737979318114 C19H17Cl2N5O3 CN1C(=O)N(C)c2nc(NCc3occc3)n(Cc4ccc(Cl)cc4Cl)c2C1=O JKUYJRTWWHJEFW-UHFFFAOYSA-N SID24840753, SID856409 1018524 N, Y 0.0525531914893617 0.76531914893617 0.0312765957446809 94 5.09813810790274 94 5.36052850274725 5.33833637346786 5.39350645391753 No 0.993885619410667 -0.0329779511702766 C21H20N4O4 COc1cccc(Cn2c(Oc3ccccc3)nc4N(C)C(=O)N(C)C(=O)c24)c1 REQNEUGQIDRJAL-UHFFFAOYSA-N MMV396705, SID24840983, SID856736 953927 Y 0.21 1.01 0.26 20 5.11835178571428 20 5.21228477443609 4.70595270267594 4.73198329806542 Yes 1.10150109290687 0.480301476370673 C22H25N7O3 CCn1c(nc2N(C)C(=O)NC(=O)c12)N3CCN(CC(=O)c4c[nH]c5ccccc45)CC3 COCDSHDACLBJLT-UHFFFAOYSA-N SID856747 919869 N, Y 0.0725 0.3225 0.1975 32 5.16217939453125 32 5.16217939453125 3.91605699463125 3.89970591974734 No 1.32373555872277 1.26247347478391 C25H26N6O C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N3CCN(Cc4ccccc4)CC3 SPYJSSLHOSNPTJ-UHFFFAOYSA-N SID858495 852473 N, Y 0.0655555555555555 0.121111111111111 0.176666666666667 36 6.47505381944445 36 6.56651654411765 3.99216523331164 3.96743566650162 No 1.65510347138353 2.59908087761603 C23H28N6O2 NC(=O)C1CCN(CC1)c2nc3ccccc3nc2C(C#N)C(=O)NC4CCCCC4 ZARNIAJBXGUBFV-UHFFFAOYSA-N SID859363 867681 N, Y 0.0444827586206897 0.389310344827586 0.251379310344828 29 5.02245892857143 29 5.0265609375 5.05303236278364 5.01898611954132 No 1.00150923269726 0.00757481795868209 C24H25N5O4S CCOC(=O)N1CCN(CC1)c2nc3ccccc3nc2C(C#N)S(=O)(=O)c4ccc(C)cc4 LGCFWGTVYCAQDI-UHFFFAOYSA-N SID860096 826986 N, Y 0.0869230769230769 0.804871794871795 0.240769230769231 39 5.36733693528693 39 5.29978768382353 4.31813255053117 4.32719865248964 Yes 1.22476181692613 0.972589031333889 C23H27N3O5 CCOc1cc2nc(nc(N3CCOCC3)c2cc1OC)c4ccc(OC)c(OC)c4 GXIYXTKEJHCQKQ-UHFFFAOYSA-N SID50102192, SID860218 805823 N, Y 0.191818181818182 0.100909090909091 0.373636363636364 11 5.36953125 11 5.36953125 4.17398712139041 4.27565253404187 Yes 1.25583901106296 1.09387871595813 C20H23BrN6O3 CN1C(=O)N(Cc2cccc(Br)c2)C(=O)c3c1nc(N4CCC(CC4)C(=O)N)n3C GYPCOXPCDHSNDK-UHFFFAOYSA-N SID861077 1699342 N, Y 0.0525531914893617 0.648297872340426 0.222765957446809 47 5.04815292553191 47 5.05231739130434 4.98675269587899 5.02146596751138 No 1.00614390777366 0.0308514237929636 C23H16ClN5O4S Nc1c(c2nc3ccccc3nc2n1\N=C\c4ccc(O)c(O)c4)S(=O)(=O)c5cccc(Cl)c5 LAJNBPJSTYDHQO-RPPGKUMJSA-N SID862223 994319 N, Y 0.0534782608695652 0.51 0.336086956521739 46 5.65620516304348 46 5.68391619318182 4.57800681473225 4.60143165956141 No 1.23524950791589 1.08248453362041 C26H27N5O5 CCOCCCN1C(=N)C(=CC2=C1N=C3N(C=CC=C3C)C2=O)C(=O)NCc4ccc5OCOc5c4 UCJXDGOOKUEJAJ-UHFFFAOYSA-N SID862563, SID96099532 1001629 N, Y 0.0745161290322581 0.477741935483871 0.380967741935484 62 6.80742615207373 62 6.84110694612592 5.04719179919613 5.07656883554426 No 1.34758478959785 1.76453811058166 C22H24N4O5S Cc1cc(C)c(O)c(c1)c2cc([nH]n2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4 DFINJOFCTCSTNQ-UHFFFAOYSA-N SID864787 983015 N, Y 0.0534782608695652 0.836086956521739 0.401304347826087 23 5.03084316770186 23 5.02867512175325 4.46575925342932 4.48885873724451 No 1.12025693302171 0.539816384508737 C23H27N7O2 Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc4ccc5OCCOc5c4)n1 IGFHWQPXWJXIBQ-UHFFFAOYSA-N SID865063 765140 N, Y 0.0554545454545455 0.328181818181818 0.328181818181818 22 5.07557142857143 22 5.14895736607143 4.37297236363509 4.31291130211257 No 1.19384726589423 0.836046063958859 C23H26N6OS2 C(CN1CN(CN(C1)c2nc3ccccc3s2)c4nc5ccccc5s4)N6CCOCC6 NBNCKZIPBIOEPD-UHFFFAOYSA-N SID865265 826173 N, Y 0.117142857142857 0.438571428571429 0.367142857142857 28 5.20064336734694 28 5.26155824175824 4.87999871183215 4.85882880037396 Yes 1.08288611472651 0.402729441384281 C23H26N6O3S Cc1ccc(cc1S(=O)(=O)N2CCN(CCO)CC2)c3nn4c(C)nnc4c5ccccc35 YPZSHIURJOTAPW-UHFFFAOYSA-N SID865502 979120 Y 1.01 1.01 0.21 5 7.071 5 7.071 4.48188080317313 4.48188080317313 Yes 1.57768586683381 2.58911919682687 C45H49NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C TYLVGQKNNUHXIP-JPRDBURJSA-N SID87218892 778047 N, Y 0.276666666666667 0.21 0.543333333333333 15 5.64477916666667 15 5.59079591836735 5.13197954167063 5.15554424426202 Yes 1.08442400132435 0.435251674105325 C27H26F3N3O6S COC(=O)[C@@]1(C)[C@@H]2[C@H]([C@H]3CN=C(SCc4ccccc4)N13)C(=O)N(Cc5ccccc5)C2=O.OC(=O)C(F)(F)F DCTBZFQZPQBVRN-MVMJEOCUSA-N SID87349524 935769 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 6 5.76709375 6 5.76709375 4.73168713588042 4.73168713588042 Yes 1.21882398061953 1.03540661411958 C25H28N4O4 COc1ccc(cc1OC)C2C3=C(Oc4ccccc24)N=CN(CCN5CCOCC5)C3=N UNJLIMGFIHJHSR-UHFFFAOYSA-N SID87796376, SID93375293 1797625 N, Y 0.867142857142857 0.974285714285714 0.974285714285714 28 7.5325625 28 7.5325625 4.97643064007362 4.93868491664843 Yes 1.52521625232813 2.59387758335157 C48H74O14 CC[C@@H](C)[C@H]1O[C@]2(CC[C@H]1C)C[C@@H]3C[C@@H](CC=C(C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)C=CC=C6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2 AZSNMRSAGSSBNP-KVWZWUNTSA-N SID90340581 820709 Y 1.01 1.01 1.01 14 5.6868 14 5.68680000000001 5.65872963708113 5.63910614376922 Yes 1.00845769790723 0.0476938562307865 C46H56N4O10 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 OGWKCGZFUXNPDA-DVHKQMBDSA-N SID90340914 1799685 N, Y 1.01 0.232222222222222 1.01 9 5.76170138888889 9 5.86828125 2.75851106325169 2.72736093871024 Yes 2.15163353214815 3.14092031128976 C21H28N7O16P3S NC(=S)c1ccc[n+](c1)[C@@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@H]([C@H](OP(=O)(O)O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)C2O OJNFDOAQUXJWED-BEOHHFKKSA-N SID90341099 860905 Y 0.964545454545455 1.01 1.01 22 6.19789101393398 22 6.19976486137219 5.59874952625015 5.55262245721446 Yes 1.11654716472158 0.647142404157726 C46H58N4O9 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 JXLYSJRDGCGARV-DVHKQMBDSA-N SID90341167 739637 N, Y 0.966521739130435 0.0969565217391304 0.836086956521739 23 4.92449320652174 23 5.061784375 3.9657221124643 3.86808509897866 Yes 1.30860212365455 1.19369927602134 C38H42N4O6 Oc1ccc2CC3N(CC=C)CC[C@@]45[C@H](Oc1c24)\C(=N\N=C\6/CC[C@@]7(O)C8Cc9ccc(O)c%10O[C@H]6[C@]7(CCN8CC=C)c9%10)\CC[C@@]35O AJPSBXJNFJCCBI-YPLOISPCSA-N SID50111187, SID90341684 675133 Y N, Y 0.727156105100464 0.660695517774343 0.914173106646059 647 7.21919800476169 647 potent 7.2235 5.87883819273528 5.70019680584564 5.28542860180529 Yes 1.11227274751707 0.593409590929989 C56H87NO16 CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1OC(=O)C(C)(CO)CO CBPNZQVSJQDFBE-FUXHJELOSA-N SID144206068, SID520036, Temsirolimus, temsirolimus TEMSIROLIMUS 698889 Y N, Y 0.281428571428571 0.595714285714286 0.0242857142857143 70 4.79402273596939 70 potent 7.50957142857143 6.00249776785714 6.60134825564816 6.55338820399962 No 0.915938073711815 -0.55089043614248 C28H26N4O4 CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6[C@@H](O)NC(=O)c6c7c8ccccc8n2c7c35 PBCZSGKMGDDXIJ-HQCWYSJUSA-N 7-Hydroxystaurosporine, SID499504 1051830 N, Y 0.295714285714286 0.295714285714286 0.962380952380952 21 5.20959851190476 21 5.26618125 4.54065637618654 4.50446371995062 Yes 1.16910282275683 0.761717530049379 C28H32N4O6 COc1ccc(CCNc2cc(ccc2[N+](=O)[O-])N3CCN(CC3)C(=O)c4ccccc4OC)cc1OC XCLJMZPIMGHSRQ-UHFFFAOYSA-N (4-(3-(3,4-dimethoxyphenethylamino)-4-nitrophenyl)piperazin-1-yl)(2-methoxyphenyl)methanone, SID17431750 1051967 N, Y 0.31 0.31 0.91 10 4.97357664511776 10 7.6862029599925 5.31557853629912 5.31557853629912 Yes 5.37428571428571 1.44597674693447 2.37062442369338 C26H34BFN2O4 CC(C)C[C@H](NC(=O)CC(NC(=O)Cc1cccc2CCCCc12)c3cccc(F)c3)B(O)O KCBVBOJWVDLLIT-CGAIIQECSA-N (1R)-1-(3-(3-fluorophenyl)-3-(2-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamido)propanamido)-3-methylbutylboronic acid 1052529 Y 0.51 1.01 1.01 2 4.99904017857143 2 4.99904017857143 7.56772752169515 7.56772752169515 Yes 0.660573489761648 -2.56868734312372 C25H25NO7 COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4 NXNAGXYORWSFHM-DHIUTWEWSA-N 4-(3-Hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one 1052530 N, Y 0.51 0.51 1.01 2 6.07589955357143 2 6.07589955357143 5.62374967287905 5.62374967287905 Yes 1.08040007237038 0.45214988069238 C25H26N2O6 COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(O)cc4 BGOJRWWHAARQSJ-DHIUTWEWSA-N (3R,4S)-4-(3-amino-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one 1052531 Y 0.51 1.01 1.01 2 7.88873660714286 2 7.88873660714286 5.05682673935703 5.05682673935703 Yes 1.56001718345325 2.83190986778583 C25H26N2O5 COc1ccc(cc1)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(N)cc4 AGHMHEQQLCDIIY-DHIUTWEWSA-N (3R,4S)-3-(4-aminophenyl)-4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one 1052532 Y 0.51 1.01 1.01 2 5.43758482142857 2 5.43758482142857 5.14410619494845 5.14410619494845 Yes 1.05705143233013 0.29347862648012 C25H26N2O5 COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 JKJFJBOIJAXRKM-DHIUTWEWSA-N (3R,4S)-4-(3-amino-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one 1052533 Y 0.51 1.01 1.01 2 6.33214732142857 2 6.33214732142857 5.67368169472506 5.67368169472506 Yes 1.11605614522149 0.65846562670351 C25H25FN2O5 COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccc(F)cc4 ACHCHZWWPXHTMK-DHIUTWEWSA-N (3R,4S)-4-(3-amino-4-methoxyphenyl)-3-(4-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one 1053743 N, Y 0.176666666666667 0.343333333333333 0.343333333333333 6 7.15461830357144 6 7.19558035714287 4.31932631031045 4.31932631031045 Yes 1.66590339330619 2.87625404683242 C21H23N3O5 CO[C@@H]1CC=C2NN(C(=O)C[C@@]2(O1)c3ccncc3)c4cc(OC)cc(OC)c4 MUKOWPNLSVNBJD-LEWJYISDSA-N (4aR,6S)-2-(3,5-Dimethoxyphenyl)-6-methoxy-4a-(pyridin-4-yl)-4,4a,6,7-tetrahydro-1H-pyrano[3,2-c]pyridazin-3(2H)-one 1054069 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.117125 3 5.117125 4.74513957159409 4.74513957159409 Yes 1.07839293719256 0.371985428405909 C28H44O8 CCCC(=O)OC(CC)C(=O)O[C@]1(C)CC[C@H]2O[C@@H]1[C@@H]3[C@H](CCC(=C)[C@@H]3C(=O)C[C@@]2(C)O)[C@@H](C)CO HURFLECHLMMVAG-SVXRWCJSSA-N Hirsutalin F HIRSUTALIN F 1055448 N, Y 0.0688235294117647 0.421764705882353 0.362941176470588 17 4.6625474789916 17 5.01525 4.69865785500017 4.69865785500017 No 1.06737927186227 0.31659214499983 C27H17N7O Oc1nnc(c2nn(c3ccccc3)c(c4ccccc4)c2C#N)c5cn(nc15)c6ccccc6 MKBAVTBADROAFL-UHFFFAOYSA-N 3-(7-Hydroxy-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-4-yl)-1,5-diphenyl-1H-pyrazole-4-carbonitrile 1055449 N, Y 0.0688235294117647 0.480588235294118 0.362941176470588 17 4.76871386554622 17 5.01525 5.76783015009787 5.76783015009787 Yes 0.869521097100077 -0.75258015009787 C27H16ClN7O Oc1nnc(c2nn(c3ccccc3)c(c4ccccc4)c2C#N)c5cn(nc15)c6ccc(Cl)cc6 HXIJGTJGJFLYKG-UHFFFAOYSA-N 3-[7-Hydroxy-2-(4-chlorophenyl)-2H-pyrazolo[3,4-d]pyridazin-4-yl]-1,5-diphenyl-1H-pyrazole-4-carbonitrile 1055873 N, Y 0.61 0.41 0.91 10 5.69143547026159 10 8.09832762031859 5.35593511581095 5.35593511581095 Yes 5.77857142857143 1.51202870184368 2.74239250450764 C26H34BFN2O4 CC(C)C[C@H](NC(=O)CC(NC(=O)C[C@@H]1CCCc2ccccc12)c3cccc(F)c3)B(O)O REYAHQVQCFRFRY-IUFWLTQMSA-N (1R)-1-(3-(3-fluorophenyl)-3-(2-((S)-1,2,3,4-tetrahydronaphthalen-1-yl)acetamido)propanamido)-3-methylbutylboronic acid 1055874 N, Y 0.51 0.21 0.91 10 5.41848225007511 10 8.24483357269954 5.30927727436189 5.30927727436189 Yes 5.54 1.5529107158357 2.93555629833765 C25H28BFN2O4 CC(C)C[C@H](NC(=O)CC(NC(=O)c1ccc2ccccc2c1)c3cccc(F)c3)B(O)O ZIPHYVZZTDSBAU-WCSIJFPASA-N (1R)-1-(3-(2-naphthamido)-3-(3-fluorophenyl)propanamido)-3-methylbutylboronic acid 1056175 Y 0.676666666666667 1.01 0.343333333333333 3 5.39771875 3 5.39771875 5.6438653962311 5.6438653962311 Yes 0.95638686805049 -0.2461466462311 C45H71N5O10 CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(=C\C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@H](C)N(C)C1=O)[C@@H](C)CC)\C)[C@@H](C)CC VOJKUGWTQYFABB-ZJXVFMLESA-N Lagunamide A LAGUNAMIDE A 1056176 Y 0.676666666666667 1.01 0.343333333333333 3 5.6365625 3 5.6365625 5.86714707718376 5.86714707718376 Yes 0.960699028991371 -0.23058457718376 C45H69N5O10 CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(=C\C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@H](C)N(C)C1=O)\C(=C\C)\C)\C)[C@@H](C)CC AEOXIHQSVQNFCU-PCOXENEKSA-N Lagunamide B LAGUNAMIDE B 1056203 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.84268125 3 5.84268125 5.53104541612467 5.53104541612467 Yes 5.51333333333333 1.05634302567229 0.311635833875331 C26H34O9 CC(=O)OC[C@@]1(C)CC[C@@H](OC(=O)C)[C@]23CO[C@@](O)([C@@H](OC(=O)C)[C@H]12)[C@@]45C[C@@H](CC[C@@H]34)C(=C)C5=O NETLVPWZRKTNPY-PYAZLTRKSA-N maoecrystal R MAOECRYSTAL R 1056616 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.076875 3 5.076875 5.31961744656494 5.31961744656494 Yes 0.954368439271571 -0.242742446564939 C18H18O5 COc1ccc(\C=C/c2cc(OC)c3OCCOc3c2)cc1O RQBSOGNDLZDNTQ-ARJAWSKDSA-N (Z)-2-methoxy-5-(2-(8-methoxy-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)vinyl)phenol 1056617 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.142925 3 5.142925 5.10268264297592 5.10268264297592 Yes 1.00788650986937 0.0402423570240806 C18H18O5 COc1ccc(\C=C\c2cc(OC)c3OCCOc3c2)cc1O RQBSOGNDLZDNTQ-ONEGZZNKSA-N (E)-2-methoxy-5-(2-(8-methoxy-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)vinyl)phenol 1058701 Y 0.860415512465374 1.01 1.00445983379501 361 7.08148601355362 361 7.08148601355358 4.73070740284224 4.73070740284224 Yes 1.49691904625067 2.35077861071134 C23H28N8O2 CCC(=O)N(C)c1ccc(Nc2nc(NC3CCCN(C3)C(=O)C=C)c4nc[nH]c4n2)cc1 OTPQDXLFXQGSHS-UHFFFAOYSA-N N-(4-(6-(1-acryloylpiperidin-3-ylamino)-9H-purin-2-ylamino)phenyl)-N-methylpropionamide, WZ-1-84 1059970 N, Y 1.01 0.343333333333333 0.676666666666667 3 6.08407589285714 3 6.08407589285714 2 2 Yes 2 3.04203794642857 4.08407589285714 C38H50N12O8 C[C@H](Cc1ccc(OCc2cn(CCO)nn2)c(OCc3cn(CCO)nn3)c1)[C@@H](C)Cc4ccc(OCc5cn(CCO)nn5)c(OCc6cn(CCO)nn6)c4 VIDZXXAGHOZILE-HNRBIFIRSA-N 1,4-Bis[3,4-(2-hydroxyethyl-1H-[1,2,3]-triazol-4-methoxyphenyl)]-2,3-dimethylbutane 1059971 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.59115625 3 5.59115625 2.0716064712666 2.0716064712666 Yes 2 2.69894708650022 3.5195497787334 C54H82N12O8 C[C@H](Cc1ccc(OCc2cn(CCCCCCO)nn2)c(OCc3cn(CCCCCCO)nn3)c1)[C@@H](C)Cc4ccc(OCc5cn(CCCCCCO)nn5)c(OCc6cn(CCCCCCO)nn6)c4 FQCKQJDLNASJRY-PIYFIQLCSA-N 1,4-Bis[3,4-(6-hydroxyhexyl-1H-[1,2,3]-triazol-4-methoxyphenyl)]-2,3-dimethyl-butane 1060793 Y 0.76 1.01 0.51 8 5.5184375 8 5.5184375 5.45446116578731 5.45446116578731 Yes 1.0117291758559 0.0639763342126898 C23H18ClN3O3 COC(=O)Nc1cc(cc(c1)c2cccc3[nH]ccc23)C(=O)c4c(C)cncc4Cl YPDCGTQKLHGIFI-UHFFFAOYSA-N Methyl 3-(2-Chloro-6-methylisonicotinoyl)-5-(1H-indol-4-yl)-phenylcarbamate 1061576 Y 0.61 1.01 0.21 5 5.71711428571429 5 5.71711428571429 4.12103968131428 4.12103968131428 Yes 1.38729901379911 1.59607460440001 C32H35N9O10S4 CON(CCNC(=S)Nc1ccc(Nc2ccc(NC(=S)NCCN(OC)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1)S(=O)(=O)c4ccccc4[N+](=O)[O-] NDBPVOXHBXFZBK-UHFFFAOYSA-N N,N'-(2,2'-(4,4'-Azanediylbis(4,1-phenylene)bis(azanediyl))bis-(thioxomethylene)bis(azanediyl)bis(ethane-2,1-diyl))bis(N-methoxy-2-nitrobenzenesulfonamide) 1061577 N, Y 0.61 0.81 0.21 5 5.71711428571429 5 5.71711428571429 3.89907649356993 3.89907649356993 Yes 1.46627394849589 1.81803779214436 C34H39N9O10S4 CCON(CCNC(=S)Nc1ccc(Nc2ccc(NC(=S)NCCN(OCC)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1)S(=O)(=O)c4ccccc4[N+](=O)[O-] HEWIBJBIHGCDPN-UHFFFAOYSA-N N,N'-(2,2'-(4,4'-Azanediylbis(4,1-phenylene)bis(azanediyl))bis-(thioxomethylene)bis(azanediyl)bis(ethane-2,1-diyl))bis(N-ethoxy-2-nitrobenzenesulfonamide) 1062677 N, Y 0.898888888888889 0.676666666666667 0.121111111111111 9 6.37180952380952 9 6.37180952380953 4.8311305423868 4.82790597582527 Yes 1.31978741005211 1.54390354798426 C18H21F2N9O2 COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2F)n[nH]1 KDEZEJSFZUZWID-JTQLQIEISA-N 5-fluoro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methoxy-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine 1062678 N, Y 0.898888888888889 0.454444444444444 0.121111111111111 9 6.75922023809524 9 6.75922023809524 4.82666885233784 4.75535388368906 Yes 1.42139163633636 2.00386635440618 C18H21ClFN9O2 COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2Cl)n[nH]1 UXPJEUHRPHLFQP-JTQLQIEISA-N 5-chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methoxy-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine 1063206 Y 1.01 1.01 0.51 2 6.19984821428571 2 6.19984821428571 4.50349245861504 4.29840726582407 Yes 1.44235942079749 1.90144094846164 C30H50O4 CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@@]34C ZHWDSUNHEWADAB-UJTCPHDRSA-N 20R,24S-Epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one 1063207 Y 1.01 1.01 0.51 2 6.19984821428571 2 6.19984821428571 4.50349245861504 4.29840726582407 Yes 1.44235942079749 1.90144094846164 C30H50O4 CC(C)(O)[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]4[C@@]5(C)CCC(=O)OC(C)(C)[C@@H]5CC[C@@]34C ZHWDSUNHEWADAB-YUOZJKDKSA-N 20S,24S-Epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one 1063264 Y 1.01 1.01 0.438571428571429 7 5.52678125 7 5.52678125 2 2 Yes 2 2.763390625 3.52678125 C30H40O10 CC1(C)[C@H](O)CC[C@@]2(C)[C@H](COc3ccc4C=CC(=O)Oc4c3)C(=C)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]12 QXUYLJHWIGWKRJ-SZGIIFIUSA-N gumoside B GUMOSIDE B 1063265 Y 1.01 1.01 0.438571428571429 7 5.52678125 7 5.52678125 2 2 Yes 2 2.763390625 3.52678125 C30H40O10 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H](COc3ccc4C=CC(=O)Oc4c3)C(=C)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]12 QXUYLJHWIGWKRJ-UXUGAFIPSA-N cauferoside CAUFEROSIDE 1063717 Y 0.635 1.01 0.885 8 7.20659375000001 8 7.20659375000001 7.18578867413955 7.18578867413955 Yes 8.202 1.00289530861593 0.0208050758604603 C28H28BrNO6 COc1cc(OC)c2c(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C(=O)N(C)C)c4ccccc4)c5ccc(Br)cc5)c1 FJEAXHKGIMSRCN-GWNOIRNCSA-N 3a-(4-Bromophenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-1-oxo-3-phenyl-2,3-3a,8b-tetrahydro-cyclopenta[b]benzofuran-2-carboxamide 1063722 Y 0.635 1.01 0.885 8 6.59740625000001 8 6.59740625000001 5.78202179518743 5.78202179518743 Yes 7.616 1.14102064704966 0.815384454812577 C27H26BrNO5 COc1ccc2c(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C(=O)N(C)C)c4ccccc4)c5ccc(Br)cc5)c1 KJLJJJNNTTZQLL-MMDQJTGWSA-N 3a-(4-Bromophenyl)-1,8b-dihydroxy-8-methoxy-N,N-dimethyl-1-oxo-3-phenyl-2,3-3a,8btetrahydro-cyclopenta[b]benzofuran-2-carboxamide 1063861 Y 0.635 1.01 0.885 8 6.14106919642857 8 5.00201785714286 6.1935291061628 6.1935291061628 Yes 8.622 0.807619980693343 -1.19151124901994 C25H23BrO5 COc1cc(OC)c2c(O[C@]3([C@@H](C[C@H](O)[C@@]23O)c4ccccc4)c5ccc(Br)cc5)c1 ACIXIVSDWSWVDW-UGZNWAIPSA-N 3a-(4-Bromophenyl)-6,8-dimethoxy-3-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-1,8b-diol 1064080 N, Y 0.372068965517241 0.872068965517241 0.234137931034483 58 6.18798876231527 58 5.01239285714286 5.50750930039538 5.50750930039538 Yes 6.80721511385577 0.910101569285235 -0.49511644325252 C29H44O6 C[C@H]1O[C@@H](CC[C@@H]1O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2 LDZRENBZALBYIS-UXPMIJRASA-N (2R,3S,6S)-3,6-dihydro-2-methyl-6-(Digitoxigenoxy)-2H-pyran-3-ol, 4-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-((2S,5S,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one 1065660 Y 0.51 1.01 0.51 4 6.45047321428573 4 6.45047321428573 4.15324618332598 4.15324618332598 Yes 1.55311602769477 2.29722703095975 C33H36N2O7 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4cccc(CN5CCCCC5)c4)c6cc7OCOc7cc26 PYECISSSXMVGER-QIXIFPRPSA-N 4beta-(N-[3-(piperidin-1-ylmethyl)phenyl]amino)-4'-O-demethyl-4-desoxypodophyllotoxin 1065663 Y 0.51 1.01 0.51 4 5.40922321428573 4 5.40922321428573 5.17210805403589 5.17210805403589 Yes 1.0458449741909 0.23711516024984 C33H38N2O7 CCN(CC)CCc1ccc(N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)c5cc6OCOc6cc25)cc1 RJVWSVNQVSTZRV-QIXIFPRPSA-N 4beta-(N-[4-[2-(diethylamino)ethyl]phenyl]amino)-4'-O-demethyl-4-desoxypodophyllotoxin 1065664 N, Y 0.51 0.76 0.51 4 6.49032142857143 4 6.34428125 4.8211972840102 4.8211972840102 Yes 1.31591405127544 1.5230839659898 C34H38N2O7 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc(CCN5CCCCC5)cc4)c6cc7OCOc7cc26 HNBCEKOTJCGPQE-QGWJVEIISA-N 4beta-(N-[4-(2-piperidin-1-ylethyl)phenyl]amino)-4'-Odemethyl-4-desoxypodophyllotoxin 1065669 Y 0.51 1.01 0.51 4 5.26318303571429 4 5.11714285714286 4.40837757266157 4.40837757266157 Yes 1.16077690097978 0.708765284481294 C33H38N2O7 CCN(CC)CCc1cccc(N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)c5cc6OCOc6cc25)c1 NLYQLZRTNURPGL-QIXIFPRPSA-N 4beta-(N-[3-[2-(diethylamino)ethyl]phenyl]amino)-4'-Odemethyl-4-desoxypodophyllotoxin 1065670 Y 0.51 1.01 0.51 4 6.92844196428572 4 6.92844196428572 4.95321373359135 4.95321373359135 Yes 1.39877710450872 1.97522823069437 C34H38N2O7 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4cccc(CCN5CCCCC5)c4)c6cc7OCOc7cc26 NEBYOKSSNRJKSW-QGWJVEIISA-N 4beta-(N-[3-(2-piperidin-1-ylethyl)phenyl]amino)-4'-Odemethyl-4-desoxypodophyllotoxin 1065671 Y 0.51 1.01 0.51 4 5.12540625 4 5.12540625 6.24796544846856 6.24796544846856 Yes 0.82033204124973 -1.12255919846856 C33H34N2O8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc(CC(=O)N5CCCC5)cc4)c6cc7OCOc7cc26 OZLXNDFJIFCETC-TYDXHICZSA-N 4beta-(N-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]amino)-4'-O-demethyl-4-desoxypodophyllotoxin 1065825 N, Y 0.882340425531915 0.797234042553192 0.0738297872340425 47 4.97034226190476 47 4.97034226190476 4.60655367171871 4.60655367171871 No 1.07897196388256 0.36378859018605 C37H51N8O6P CC(C)COC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn2cnc3c(NC4CC4)nc(N)nc23)N[C@@H](Cc5ccccc5)C(=O)OCC(C)C YTMOQFAFGKLYIW-CONSDPRKSA-N L-phenylalanine,N,N'-[[[2-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]ethoxy]methyl]phosphinylidene]bis-,bis(2-methylpropyl)ester 1066701 Y 0.676666666666667 1.01 0.343333333333333 6 5.73634375 6 5.73634375 4.52414653024421 4.52414653024421 Yes 1.26793942496163 1.21219721975579 C49H72N6O10 CCC[C@H]1OC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H]3CCN(C3)C(=O)[C@@H]4CCCN4C(=O)[C@@H](OC(=O)[C@H]5CCCN5C(=O)[C@@H](NC(=O)C1(C)C)C(C)C)C(C)C)[C@H](C)Cc6ccccc6 AXWVGNIGFWHVNG-PKDARXBTSA-N pitiprolamide PITIPROLAMIDE 1068079 Y 1.01 1.01 0.76 8 6.82162351190477 8 6.82162351190477 5.53353790284621 5.53353790284621 Yes 5 1.23277794996146 1.28808560905856 C41H48O14 COC(=O)CCC(=O)OCC1=C2[C@H](O)C3[C@](O)(COC(=O)\C(=C\C)\C)[C@H]4C[C@H]4[C@]3(C)[C@@H]5CC6=C7[C@H](\C(=C(/C)\C(=O)OC)\C(=O)[C@H](O)[C@@]7(C)[C@@H]8C[C@H]68)[C@]25OC1=O YUXZBKZRBCSMBP-XOFLIZQKSA-N Chlorajaponol CHLORAJAPONOL 1068084 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.13939285714286 3 5.13939285714286 4.95419669506693 4.95419669506693 Yes 1.03738167325095 0.18519616207593 C25H42ClNO6 CCCCCCC[C@@H](C\C=C\CCC(=O)NC\C(=C\Cl)\[C@@H]1C(=O)[C@H](O)C[C@@H](O)[C@]1(C)O)OC OEGLIHPBLJQCGW-DRBFKITJSA-N Malyngamide MALYNGAMIDE 1068182 N, Y 1.01 0.51 1.01 2 5.832828125 2 5.832828125 5.31449234857625 5.31449234857625 Yes 1.09753250967849 0.51833577642375 C30H50N8O4 CCCCCCCCCCCCCCCCNc1cc(NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=NC4C3N=CNC4=O)ncn1 WQUHEKWCFCPMAP-QGXXKWPOSA-N 9-((2R,3S,4R,5R)-3,4-dihydroxy-5-((6-(hexadecylamino)pyrimidin-4-ylamino)methyl)-tetrahydrofuran-2-yl)-1H-purin-6(9H)-one 1068233 N, Y 0.17 0.53 0.05 25 4.9415 25 4.9415 5.3227959127907 5.3227959127907 No 5.72071103347946 0.928365483283993 -0.381295912790701 C23H21N5O6 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)c3cn(nn3)c4ccc(Oc5ccccc5)cc4 QKILEZJLQMKRBG-PWRODBHTSA-N 5-(1-[4-Phenoxy]phenyl-1,2,3-triazol-4-yl)-2'-deoxyuridine 1068237 N, Y 0.26 0.26 0.135 8 4.9415 8 4.9415 4.59907702506324 4.59907702506324 Yes 4.11687207410493 1.07445471625517 0.342422974936759 C23H21N5O6 OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(=O)NC2=O)c3cnnn3c4ccc(Oc5ccccc5)cc4 HQPAELHQNLFEAK-PWRODBHTSA-N 5-(1-[4-Phenoxy]phenyl-1,2,3-triazol-5-yl)-2'-deoxyuridine 1068833 Y 0.21 1.01 0.81 5 8.25714583333334 5 8.25714583333334 3.73667334103078 2.9525 Yes 2.79666243296641 5.30464583333334 C37H67NO13 CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O ULGZDMOVFRHVEP-UHFFFAOYSA-N 6-(4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione, SID174006977 1072625 N, Y 0.333529411764706 0.215882352941176 0.0394117647058824 34 5.52275748285335 34 7.39155807776915 5.17143772024289 5.17143772024289 No 1.42930428202507 2.22012035752626 C31H49N7O6Si2 CNC(=O)OC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)n2cnc3c(NC(=O)Nc4ccccc4)ncnc23 MQHRVPZYHFCCSM-VBHAUSMQSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-5'-(N-methylcarbamoyl)-N6-(N-phenylcarbamoyl)adenosine 1073158 N, Y 0.0484615384615385 0.933076923076923 0.0484615384615385 26 6.69556902472527 26 6.55921875000001 4.56547077471179 4.59381752916581 No 1.42783615334218 1.9654012208342 C25H37F3N4O3 CO[C@@H]1COCC[C@@H]1N[C@@H]2CC[C@](C2)(C(C)C)C(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F DQWSENNLMPJNRJ-WHLIWEHUSA-N ((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone, ((3S,4S)-N-[(1R,3S)-3-isopropyl-3-({4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}carbonyl)cyclopentyl]-3-methoxytetrahydro-2H-pyran-4-amine, cis-((1S,3R)-1-isopropyl-3-((3S,4S)-3-methoxytetrahydro-2H-pyran-4-ylamino)cyclopentyl)(4-(4-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)methanone 1073324 N, Y 0.898888888888889 0.232222222222222 0.454444444444444 9 5.41601636904762 9 5.41601636904762 4.59629800865777 4.59629800865777 Yes 5.41444444444444 1.17834317070951 0.819718360389849 C27H28N2O9 COC1=C(C)C(=O)C2=C([C@H](COC(=O)C)N3[C@@H](C2)[C@@H]4N(C)[C@@H](CC5=C4C(=O)C(=C(C)C5=O)OC)C3=O)C1=O WDJOTCYDMYCVHN-BOSXTWCSSA-N [(1R,2S,10R,13S)-7,18-dimethoxy-6,17,21-trimethyl-5,8,12,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl acetate 1073643 Y 1.01 1.01 0.26 4 8.13047916666667 4 8.13047916666667 4.104664173507 4.104664173507 Yes 1.98079034556438 4.02581499315967 C40H58O12 CO[C@H]1[C@@H](C[C@H](O)CO)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C SOGFSQSGBFDQFA-JBQZKEIOSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073644 N, Y 1.01 0.898888888888889 0.454444444444444 9 7.13569642857143 9 7.13569642857143 4.75324660743846 4.75324660743846 Yes 1.501225797417 2.38244982113297 C42H62O12 COC[C@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)OC YCUQFSISFBTVTR-PFBWQPQYSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2,3-dimethoxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073645 N, Y 1.01 0.76 0.26 4 5.92971428571429 4 5.92971428571429 5.72851867584836 5.72851867584836 Yes 1.03512175158199 0.20119560986593 C44H66O12 CCOC[C@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)OCC DRTDMRSNTLHCSX-CBGODBMJSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2,3-diethoxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073646 Y 1.01 1.01 0.26 4 7.63622767857143 4 7.63622767857143 5.85363795909201 5.85363795909201 Yes 1.30452681425414 1.78258971947942 C44H62O14 CO[C@H]1[C@@H](C[C@@H](COC(=O)C)OC(=O)C)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C RPSCYHZFRMMFFT-LJCICROBSA-N (2S)-1-(acetyloxy)-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]propan-2-yl acetate 1073647 Y 1.01 1.01 0.26 4 7.13569642857143 4 7.13569642857143 5.08049336112926 5.08049336112926 Yes 1.40452824585236 2.05520306744217 C42H60O12 CO[C@H]1[C@@H](C[C@H]2COCCO2)O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@@H]9[C@@H](O[C@H]%10CC[C@H](CC(=O)C[C@H]13)O[C@@H]%10[C@@H]9O6)[C@H]8O7)CC5=C)C[C@@H](C)C4=C CSOQQDFMNVXCAJ-PFBWQPQYSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-1,4-dioxan-2-ylmethyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073648 N, Y 1.01 0.51 0.26 4 8.13047916666667 4 8.13047916666667 4.65378278364435 4.65378278364435 Yes 1.74706889957157 3.47669638302232 C41H60O12 CO[C@H](CO)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C RUYJOQDPUIVGCB-MZLQLVDZSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-hydroxy-2-methoxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073649 Y 1.01 1.01 0.26 4 8.04813392857143 4 8.04813392857143 4.7375305266468 4.7375305266468 Yes 1.69880360312271 3.31060340192463 C43H62O12 CO[C@H]1[C@@H](C[C@@H](CO)OCC=C)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C FDZMSOBJDHVEKU-JZTPKWEMSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-hydroxy-2-(prop-2-en-1-yloxy)propyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073650 N, Y 1.01 0.843333333333333 0.176666666666667 6 8.13047916666667 6 8.13047916666667 4.35836381653433 4.35836381653433 Yes 1.86548886438118 3.77211535013234 C41H60O12 COC[C@@H](O)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C KBUZUQIZJPOUIL-GMJBIAOCSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-methoxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073651 Y 1.01 1.01 0.26 4 8.87625892857143 4 8.87625892857143 4.5956115320439 4.5956115320439 Yes 1.9314641515454 4.28064739652753 C42H62O12 CCOC[C@@H](O)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C WBRHUDVTAXEELY-HQHVWZKKSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-ethoxy-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073652 Y 1.01 1.01 0.51 2 8.57121875 2 8.57121875 6.16393652161378 6.16393652161378 Yes 1.39054299471533 2.40728222838622 C42H60O13 CO[C@H]1[C@@H](C[C@H](O)COC(=O)C)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C YKSJHCZCIBGFIJ-SFUOUXCASA-N (2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]propyl acetate 1073653 Y 1.01 1.01 0.26 4 8.0444880952381 4 8.0444880952381 4.53663155621416 4.53663155621416 Yes 1.77322932126127 3.50785653902394 C41H58O12 COCC(=O)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C GLMZSDBWABPOJL-ABFOECQSSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-(3-methoxy-2-oxopropyl)-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073656 Y 1.01 1.01 0.26 4 8.87625892857143 4 8.87625892857143 4.36193402999863 4.36193402999863 Yes 2.03493653675781 4.5143248985728 C42H59NO11 CO[C@H](CC#N)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C DVQRKTFPPJMALE-GXUQGUGCSA-N (3R)-3-methoxy-4-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]butanenitrile 1073657 N, Y 1.01 0.51 0.26 4 6.586828125 4 6.7173125 4.78827164249642 4.78827164249642 Yes 1.40286788251175 1.92904085750358 C39H54O12 CO[C@H]1[C@@H](CC(=O)O)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C MMXLXZXUTSPLIE-NQUHWWRFSA-N 2-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]acetic acid 1073658 Y 1.01 1.01 0.26 4 8.87625892857143 4 8.87625892857143 4.62047632335049 4.62047632335049 Yes 1.92107010346823 4.25578260522094 C40H56O12 CO[C@H]1[C@@H](CC(=O)OC)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C XHOIFXXOIKHGCO-IOFULUKDSA-N methyl 2-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]acetate 1073659 Y 1.01 1.01 0.26 4 5.26314583333333 4 5.26314583333333 5.32593215526963 5.32593215526963 Yes 0.988211205080001 -0.0627863219362998 C40H58O11 CO[C@H]1[C@@H](CCCO)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C OZIKPROONNFUKO-FOOHFOJSSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-(3-hydroxypropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073660 N, Y 1.01 0.51 0.26 4 8.11229017857143 4 8.11229017857143 5.52346088411402 5.52346088411402 Yes 1.46869695445896 2.58882929445741 C41H58O12 CCOC(=O)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C XTMHCPBTDMLTJW-GCLYOEOQSA-N ethyl 2-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]acetate 1073661 Y 1.01 1.01 0.26 4 6.1668125 4 6.1668125 6.27635375683044 6.27635375683044 Yes 0.98254699128276 -0.109541256830441 C40H54O10 CO[C@H]1[C@@H](CC#C)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C HGVYVPPKTCYQAP-FOOHFOJSSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-(prop-2-yn-1-yl)-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073663 Y 1.01 1.01 0.26 4 6.4300625 4 6.4300625 5.21391671603316 5.21391671603316 Yes 1.23324994437044 1.21614578396684 C40H55NO10 CO[C@H]1[C@@H](CCC#N)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C AUWXZYJZQHHKGL-FOOHFOJSSA-N 3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]propanenitrile 1073717 Y 0.933076923076923 1.01 0.317692307692308 13 8.96225 13 8.96225 4.0897274069268 4.0897274069268 Yes 2.19140522295461 4.8725225930732 C40H59NO11 CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C UFNVPOGXISZXJD-JBQZKEIOSA-N eribulin ERIBULIN 1073669 Y Y 0.939577464788732 1.01 0.150845070422535 71 8.96225 71 ultrapotent 8.96225 8.96225 4.16697852600817 4.16697852600817 Yes 2.15077902227289 4.79527147399183 C41H63NO14S CO[C@H]1[C@@H](C[C@H](O)CN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C.CS(=O)(=O)O QAMYWGZHLCQOOJ-WRNBYXCMSA-N Eribulin Mesylate, Eribulin mesylate, SID529374 ERIBULIN MESYLATE 1073671 Y 1.01 1.01 0.867142857142857 7 7.13569642857143 7 7.13569642857143 5.06024349354878 5.06024349354878 Yes 1.41014882735754 2.07545293502265 C43H63NO11 CO[C@H]1[C@@H](CCN2CCOCC2)O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@@H]9[C@@H](O[C@H]%10CC[C@H](CC(=O)C[C@H]13)O[C@@H]%10[C@@H]9O6)[C@H]8O7)CC5=C)C[C@@H](C)C4=C GDLRDWRIEWTKPV-RIVIAWLOSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[2-(morpholin-4-yl)ethyl]-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073672 N, Y 0.885 0.885 0.76 8 5.08832142857143 8 5.08832142857143 5.82279427744532 5.82279427744532 Yes 0.873862476694586 -0.73447284887389 C41H59F2NO10 CO[C@H]1[C@@H](CCNCC(F)F)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C RXRDNCADCJYKLN-MYAMZLDXSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-{2-[(2,2-difluoroethyl)amino]ethyl}-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073673 Y 1.01 1.01 1.01 3 5.92971428571429 3 5.92971428571429 6.13573545429853 6.13573545429853 Yes 0.966422742616795 -0.20602116858424 C44H65NO11 CO[C@H]1[C@@H](CCCN2CCOCC2)O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@@H]9[C@@H](O[C@H]%10CC[C@H](CC(=O)C[C@H]13)O[C@@H]%10[C@@H]9O6)[C@H]8O7)CC5=C)C[C@@H](C)C4=C CUXCVFQSMJKCFI-HBFJXILWSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[3-(morpholin-4-yl)propyl]-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073676 Y 0.885 1.01 0.76 8 8.19503125 8 8.19503125 5.63571767189623 5.63571767189623 Yes 1.45412380944247 2.55931357810377 C44H63NO12 CO[C@H]1[C@@H](CC(=O)CN2CCOCC2)O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@@H]9[C@@H](O[C@H]%10CC[C@H](CC(=O)C[C@H]13)O[C@@H]%10[C@@H]9O6)[C@H]8O7)CC5=C)C[C@@H](C)C4=C HTRUFXDWMJJEAF-OCOUNWRJSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-20-[3-(morpholin-4-yl)-2-oxopropyl]-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073677 N, Y 1.01 0.51 1.01 4 5.01263839285714 4 5.50112053571429 6.55496613868656 6.55496613868656 Yes 0.839229436022162 -1.05384560297227 C48H73NO11 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN%10CC(C)CC(C)C%10 FVFOJNUMEBZYQA-IMUPSJILSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-(3,5-dimethylpiperidin-1-yl)-2-methoxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073678 N, Y 1.01 0.581428571428571 0.867142857142857 7 5.08242155612245 7 5.50112053571429 5.89173207024826 5.89173207024826 Yes 0.933701748505086 -0.39061153453397 C47H71NO11 CCN(C[C@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)OC)CC(=C)C NWMUJOHRKAXMSA-ORSWDEBFSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[ethyl(2-methylprop-2-en-1-yl)amino]-2-methoxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073679 Y 0.91 1.01 0.61 10 7.63622767857143 10 7.63622767857143 5.57745173501884 5.57745173501884 Yes 1.36912483359135 2.05877594355259 C45H67NO12 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN%10CCOCC%10 DKFBAHSSDFZFRS-LINFNXQUSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(morpholin-4-yl)propyl]-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073680 N, Y 1.01 0.676666666666667 1.01 3 5.17546577380952 3 5.50112053571429 6.42970759160352 6.42970759160352 Yes 0.855578649159433 -0.92858705588923 C47H68F3NO11 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN%10CCC(CC%10)C(F)(F)F UHYYYSVYFHWKCS-UMWXQWQFSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073681 N, Y 1.01 0.635 0.885 8 6.16150892857143 8 6.16150892857143 6.12443859258512 6.12443859258512 Yes 1.00605285454755 0.0370703359863098 C45H65NO11 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN(C)CC#C REPKIIHCLQBBFO-LINFNXQUSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(prop-2-yn-1-yl)amino]propyl]-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073718 N, Y 1.01 0.51 0.76 4 6.45634375 4 6.45634375 5.06175083117562 5.06175083117562 Yes 1.27551591639695 1.39459291882438 C39H57NO10 CO[C@H]1[C@@H](CCN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C YDMPINFFLBZCFO-DFKXQDNRSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-(2-aminoethyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073721 Y 1.01 1.01 0.76 4 8.19503125 4 8.19503125 5.67574947782266 5.67574947782266 Yes 1.44386768338193 2.51928177217734 C44H65NO12 CO[C@H]1[C@@H](C[C@H](O)CN2CCOCC2)O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@@H]9[C@@H](O[C@H]%10CC[C@H](CC(=O)C[C@H]13)O[C@@H]%10[C@@H]9O6)[C@H]8O7)CC5=C)C[C@@H](C)C4=C WTVUDFJEJDZJME-ILAKVENGSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073722 Y 1.01 1.01 1.01 2 7.20763392857143 2 7.20763392857143 5.72194909169795 5.72194909169795 Yes 1.259646636673 1.48568483687348 C48H72N2O13 CCOC(=O)N1CCN(C[C@H](C[C@H]2O[C@H]3C[C@H]4O[C@@H](CC[C@@H]5O[C@@H](CC[C@@]67C[C@H]8O[C@@H]9[C@@H](O[C@H]%10CC[C@H](CC(=O)C[C@@H]3[C@H]2OC)O[C@@H]%10[C@@H]9O6)[C@H]8O7)CC5=C)C[C@@H](C)C4=C)OC)CC1 SPDOSSRFVFWWGB-WLNQARJTSA-N ethyl 4-[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]propyl]piperazine-1-carboxylate 1073724 Y 1.01 1.01 0.76 4 6.37209821428572 4 6.37209821428572 5.93459364451352 5.93459364451352 Yes 1.07372106600368 0.4375045697722 C44H65NO11 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN%10CC%10C XOBWFJSYGSLGIJ-IBBQWPRFSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-(2-methylaziridin-1-yl)propyl]-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073725 Y 1.01 1.01 0.76 4 6.37209821428572 4 6.37209821428572 5.93459364451352 5.93459364451352 Yes 1.07372106600368 0.4375045697722 C44H65NO11 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN%10C[C@@H]%10C XOBWFJSYGSLGIJ-USGWRVIQSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[(2S)-2-methylaziridin-1-yl]propyl]-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073726 Y 1.01 1.01 0.76 4 6.37209821428572 4 6.37209821428572 5.93459364451352 5.93459364451352 Yes 1.07372106600368 0.4375045697722 C44H65NO11 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN%10C[C@H]%10C XOBWFJSYGSLGIJ-LSXGQREUSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[(2R)-2-methylaziridin-1-yl]propyl]-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073727 Y 1.01 1.01 0.76 4 6.8669375 4 6.8669375 7.30574376868379 7.30574376868379 Yes 0.939936811010983 -0.43880626868379 C52H74N2O13S CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN%10CCN(CC%10)S(=O)(=O)c%11ccc(C)cc%11 HRLUMTLQDFUVDW-IQYIRXPNSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-{4-[(4-methylbenzene)sulfonyl]piperazin-1-yl}propyl]-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073728 N, Y 1.01 0.26 0.76 4 4.77741517857143 4 5.26589732142857 6.17561892452907 6.17561892452907 Yes 0.852691428305727 -0.9097216031005 C47H69NO11 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN(CC=C)CC=C DJCJILXCNPUNSN-ORSWDEBFSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-[bis(prop-2-en-1-yl)amino]-2-methoxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073729 N, Y 1.01 0.76 0.76 4 6.77459375 4 6.77459375 7.29618350058768 7.29618350058768 Yes 0.928511974713127 -0.52158975058768 C46H67F3N2O11 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN%10CCN(CC%10)C(F)(F)F YHMXJROZAXAPSD-LINFNXQUSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[4-(trifluoromethyl)piperazin-1-yl]propyl]-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1073730 Y 1.01 1.01 0.76 4 5.58259375 4 5.58259375 6.74881990375584 6.74881990375584 Yes 0.827195543756203 -1.16622615375584 C47H71NO13 CCCCOC(=O)CNC[C@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)OC RSXRCUPULDCOID-MGSMGJRWSA-N butyl 2-{[(2S)-2-methoxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-20-yl]propyl]amino}acetate 1073731 Y 1.01 1.01 0.76 4 6.76525 4 6.76525 6.34483527244744 6.34483527244744 Yes 1.06626093657281 0.42041472755256 C46H65N3O11 CO[C@@H](C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C)CN(C)c%10ncccn%10 SWJNTAQYNZHDLJ-STQYPXFQSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-20-[(2S)-2-methoxy-3-[methyl(pyrimidin-2-yl)amino]propyl]-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1074726 N, Y 0.224285714285714 0.795714285714286 0.224285714285714 14 3.99083258928571 14 4.98278125 3.74874493494472 3.74874493494472 Yes 4.0925 1.32918652414891 1.23403631505528 C23H24ClN7O2 Cl.CCN1C(=O)CN/C/1=N\c2ccc3cc4ccc(cc4nc3c2)\N=C\5/NCC(=O)N5CC FRGKWOMTLBNSNA-UHFFFAOYSA-N 3,6-Bis((1-ethyl-5-oxo-imidazolidin-2-yliden)imino)-acridine hydrochloride 1076871 Y 0.646363636363636 1.01 0.419090909090909 22 5.64220073051948 22 5.08736979166667 4.66752027283918 4.66752027283918 Yes 6.99 1.0899513005376 0.419849518827486 C20H17N3O4 CC[C@@]1(O)C(=O)OCC2=C1C(=C3N(Cc4cc5ccccc5nc34)C2=O)N QIDVDDJMONJMDF-FQEVSTJZSA-N 14-Aminocamptothecin 1076873 N, Y 0.593333333333333 0.926666666666667 0.385 24 6.12014869171627 24 5.97048425099206 6.39613289720928 6.39613289720928 Yes 7.1325 0.933452188524267 -0.425648646217218 C22H21N3O4 CCc1c2CN3C(=O)C4=C(C(=C3c2nc5ccccc15)N)[C@@](O)(CC)C(=O)OC4 GDSWDKUWTYXXOX-QFIPXVFZSA-N 7-Ethyl-14-aminocamptothecin 1077636 N, Y 0.373636363636364 0.282727272727273 0.464545454545455 11 5.03276420454546 11 5.03276420454545 2 2 Yes 2 2.51638210227273 3.03276420454545 C22H24O8 COc1c(O)c(O)cc(C)c1C(=O)O[C@]2(C)[C@H](O)CC3=C(COC(=C3)\C=C\C)C2=O BVPLOPDDUJTCFL-JBAXFHHXSA-N Comazaphilone C COMAZAPHILONE C 1449150 N, Y 0.965555555555556 0.498888888888889 0.854444444444444 45 7.94747767857144 45 7.94747767857143 3.3789211819928 3.29590251900093 Yes 2.41132061180636 4.6515751595705 C52H97NO18S CCCCCCCCCCCCOS(=O)(=O)O.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]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O AWMFUEJKWXESNL-JZBHMOKNSA-N ERYTHROMYCIN ESTOLATE, Erythromycin Estolate, Erythromycin estolate, Erythromycin estolate (1), SID144212546 ERYTHROMYCIN ESTOLATE 1078487 Y 0.97969696969697 1.01 1.01 33 7.56065625000001 33 7.56065625000001 4.93804976729855 4.16104543922779 Yes 1.81700881675619 3.39961081077222 C42H54ClNO15 Cl.CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC KUSMIBXCRZTVML-PCCPLWKKSA-N Aclarubicin HCl, Aclarubicin hydrochloride, SID144206038 ACLARUBICIN HYDROCHLORIDE 1248679 N, Y 0.992758620689655 0.0444827586206897 0.958275862068966 58 5.81476103756158 58 5.7971988474026 4.48538316958845 4.55287786873551 Yes 1.27330427359183 1.24432097866709 C36H61NaO11 [Na+].CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)[C@H](C)C(=O)[O-])O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C XOIQMTLWECTKJL-FBZUZRIGSA-M MONENSIN SODIUM (monensin A is shown), Monensin Sodium, Monensin sodium, Monensin sodium salt, SID144204322, SID144206742, monensin sodium salt MONENSIN SODIUM 1248681 Y 1.01 1.01 1.01 4 8.37283035714287 4 8.37283035714287 2.82083333333333 2.82083333333333 Yes 2.96821164802702 5.55199702380954 C57H105NO16 CCCCCCCCCCCCCCCCCC(=O)O.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]3OC(=O)C)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O FPEVNWDVXZGKCD-SAVXWCSHSA-N Erythromycin Acistrate, Erythromycin acistrate ERYTHROMYCIN ACISTRATE 1450238 N, Y 1.01 0.489233226837061 1.01 313 7.94747767857144 313 7.94747767857143 4.88721169962461 4.90660904959472 Yes 1.61974952523024 3.04086862897671 C40H71NO14 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]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O TYQXKHPOXXXCTP-CSLYCKPJSA-N Erythromycin Propionate, Erythromycin propionate, SID144206740, SID170465433 ERYTHROMYCIN ESTOLATE 1078592 Y 1.01 1.01 1.01 28 8.31787351190477 28 8.31787351190477 3.62710885069743 2.885625 Yes 2.88252060191632 5.43224851190477 C42H66O14 CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C IYJMSDVSVHDVGT-PEQKVOOWSA-N Methyldigoxin, Metildigoxin, SID144206178 METILDIGOXIN 1078593 Y 1.01 1.01 1.01 2 5.08765625 2 5.08765625 3.60805494740166 3.60805494740166 Yes 1.41008280754257 1.47960130259834 C30H24N4O10 O[C@]1(COC(=O)c2cccnc2)O[C@H](COC(=O)c3cccnc3)[C@@H](OC(=O)c4cccnc4)[C@@H]1OC(=O)c5cccnc5 FUWFSXZKBMCSKF-ZASNTINBSA-N Nicofuranose, SID144205184 NICOFURANOSE 675699 Y 1.01 1.01 0.56 20 7.23225 20 7.23225000000001 5.94172965360095 5.94172965360095 Yes 6.13581679265425 1.2171960727996 1.29052034639906 C45H57NO14 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC)C(=O)[C@]13C)C5(C)C)C BMQGVNUXMIRLCK-OAGWZNDDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, Cabazitaxel CABAZITAXEL 1092524 Y 1.01 1.01 0.51 4 5.22594029017857 4 5.22594029017857 5.26145555366949 5.26145555366949 Yes 0.99324991665735 -0.0355152634909199 C36H42N2O10 CCCNC(=O)OCC1OC(CCON=C2C(O)C(Oc3ccc(OC)cc23)c4cccc(OC)c4)C=CC1Oc5ccc(OC)cc5 HQKVNUOWAKPSMD-UHFFFAOYSA-N SID104233600 1089670 N, Y 1.01 0.176666666666667 1.01 6 6.88034985119048 6 6.84285714285714 4.56974162674696 4.7450818914998 Yes 1.44209463594616 2.09777525135734 C37H61ClN18O5 Cl.C[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)Cn4cc(CCCCN)nn4)n5cc(CCCN=C(N)N)nn5 QJMVYVQPDNXJJY-JMAPEOGHSA-N SID14728632 1083622 N, Y 0.11 0.31 0.81 10 5.911796875 10 5.54758928571428 4.259525963386 4.13681337069446 Yes 1.34102962560842 1.41077591501982 C21H25N9O2S CC(CSc1nnnn1c2ccccc2)Cn3c(nc4N(C)C(=O)NC(=O)c34)N5CCCC5 OZQVCHARCYRLTO-UHFFFAOYSA-N SID17505041 1105386 N, Y 0.11 0.46 0.61 20 5.47156104910715 20 5.40311665883459 4.48377997444932 4.54195878646442 Yes 1.18960054744145 0.861157872370169 C22H24N6O4S2 CCCn1c(SCC(=O)Nc2nc(cs2)c3ccc(OC)cc3)nc4N(C)C(=O)N(C)C(=O)c14 XQIDVDCJAXVZOO-UHFFFAOYSA-N SID17508413 1107320 N, Y 1.01 0.21 0.61 5 5.700125 5 5.700125 3.70866212557504 3.29275572984417 Yes 1.73111079827041 2.40736927015583 C44H56N10O9 COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)n1cc(nn1)c2cc(cc(c2)c3cn(nn3)[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC)C(=O)N6CCN(CC6)C(=O)OC(C)(C)C YVTYHXDYHXEWPH-BCRBLDSWSA-N SID24708054, SID85146275 1683843 N, Y 1.01 0.152857142857143 0.581428571428571 7 5.01420982142857 7 5.0900431547619 4.35925024539635 4.29165143860905 Yes 1.18603368134007 0.798391716152853 C19H24N8O4 C\C(=N/Nc1nc(nc(n1)N2CCOCC2)N3CCOCC3)\c4cccc(c4)[N+](=O)[O-] KNPKRMUOWKRSIW-OEAKJJBVSA-N SID24787239 1102194 Y 1.01 1.01 0.676666666666667 9 6.96736478174604 9 6.97620089285715 3.36152100139899 3.26633868204174 Yes 2.1357861422063 3.70986221081541 C46H81ClN18O5 Cl.CC(C)C[C@H](N)c1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(nn5)[C@@H](N)CC(C)C ONRBOMHCSJVLRN-JQPJIWSRSA-N SID24833437 1115997 N, Y 1.01 0.81 1.01 5 9.10815625 5 9.10815625 4.00979346753768 3.76963715177382 Yes 2.41618911404089 5.33851909822618 C36H54ClN11O6 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCOCC3)n4cc(nn4)[C@@H](N)Cc5ccc(O)cc5 RQNRIXCLOCSAKW-ZJTIDSJASA-N SID24833936 1080867 N, Y 0.737272727272727 0.737272727272727 1.01 11 7.12497897727273 11 7.12859375 4.47762645280312 4.29548963266672 Yes 1.6595532429616 2.83310411733328 C46H80ClN17O5 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(nn4)[C@@H](N)CC(C)C)n5cc(nn5)[C@@H](N)CC(C)C WVLJSQNVFFSQMW-ZOUWGQMMSA-N SID24833976 1099783 N, Y 0.581428571428571 0.152857142857143 1.01 7 7.21703125000001 7 7.21703125000001 3.44117998579667 3.44117998579667 Yes 2.09725480207022 3.77585126420334 C43H74ClN17O6 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(nn4)[C@@H](N)CO)n5cc(nn5)[C@@H](N)CC(C)C SQLDDRPZGPVCFH-FFAXJQMTSA-N SID24834006 1102000 N, Y 0.565555555555556 0.121111111111111 1.01 9 7.21261319444445 9 7.21703125000001 3.66389895564451 3.47300561307341 Yes 2.0780361606192 3.7440256369266 C43H74ClN17O6 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(nn4)[C@@H](N)C(C)CC)n5cc(nn5)[C@@H](N)CO MIAWAIFCGAMERX-BZBAFIHASA-N SID24834011 1085556 Y 0.51 1.01 1.01 6 7.07218541666667 6 7.07881250000001 4.56558138719104 4.97112900476441 Yes 1.42398487209154 2.1076834952356 C44H71ClN16O9 Cl.CC(C)CC(N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)C(N)CC(C)C PUDVAKJFPWJNAL-DXBNLHAGSA-N SID24834030 1101101 N, Y 1.01 0.26 1.01 4 5.70435267857143 4 5.70435267857143 4.17094910976552 3.78734157594628 Yes 1.50616271708901 1.91701110262515 C41H34N4O9 COC(=O)CN=C1OC(=O)N2C(=O)C3=C4[C@@H](C[C@@H]5[C@H]([C@H]4[C@@]12Cc6ccccc6)C(=O)N(C5=O)c7ccccc7)[C@@H]8[C@H]([C@H]3C)C(=O)N(C8=O)c9ccccc9 VJRNWVPBBYSHNA-ICBZKTSGSA-N SID26657413 1109767 Y N, Y 0.199873417721519 0.70620253164557 0.0226582278481013 79 4.8533502119123 79 mild 5.29128571428571 4.92964219122024 2.63426542336491 2.37418286590042 No 2 2.07635320009381 2.55545932531982 C20H16O7 COc1ccc(cc1OC)C2C3=C(COC3=O)Oc4cc5OCOc5cc24 BXXNCWIVUYZMST-UHFFFAOYSA-N SID26755546, SID511165, SID92764158 1082507 N, Y 0.26 0.135 0.76 8 5.11504427083333 8 5.11504427083333 5.90217531564701 5.35761630416732 Yes 0.954723888467842 -0.242572033333986 C33H34O8 C[C@@H]1C[C@@H]2[C@H]([C@H]3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]5(O)[C@@H](O)C(=C[C@@]15C3=O)OC(=O)c6ccccc6)C2(C)C XXNQRVSGMUAGMM-KGFNZFBPSA-N SID26756950 1082051 Y 0.41 1.01 0.81 5 6.18592857142857 5 6.18592857142857 2.79192908978367 2.79192908978367 Yes 2.21564673474851 3.3939994816449 C28H34N4O8 COC(=O)[C@@H]1C[C@@]23[C@@H](N(C)c4ccc(OC)cc24)C(=C(N=C3N1C(=O)NC5CCCCC5)C(=O)OC)C(=O)OC UVGUYMJICLRELS-FGJOCGMUSA-N SID46500135 1085098 N, Y 0.51 0.676666666666667 1.01 6 6.52443750000001 6 6.52443750000001 3.6534274653499 3.35391154555105 Yes 1.94532187608068 3.17052595444896 C42H66ClF3N16O8 Cl.CC[C@H](C)C(C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)C([C@@H](C)CC)n4cc(nn4)C(N)COC(=O)C(F)(F)F)n5cc(nn5)C(N)CO PVJNHQUWWMUBIT-KDSVXKPGSA-N SID46500294 1092020 N, Y 0.91 0.11 0.71 10 5.31297589285714 10 5.28788616071429 3.71170127320358 3.55131012362541 Yes 1.48899588507806 1.73657603708888 C26H34N2O8 COC(=O)c1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(cc3)C(=O)OC)CC2)cc1 AFZYPTAGRSUKTR-UHFFFAOYSA-N SID49671106 1107616 N, Y 0.240769230769231 0.856153846153846 0.548461538461539 13 4.95224711538462 13 4.926003125 5.00969080342445 4.93572006916665 Yes 0.998031301607368 -0.00971694416664981 C22H27N3O6S COc1ccccc1CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c3ccc(C)cc3 HLQSDXCMGSTKGO-UHFFFAOYSA-N SID49677888 1090887 N, Y 0.0933333333333333 0.676666666666667 0.26 12 5.25562202380953 12 5.41830892857143 4.85102984610395 4.81177817287784 Yes 1.1260512712561 0.60653075569359 C23H25N3O7S CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c3c(C)onc3C)cc1 PKVLSTWQIZKQGO-UHFFFAOYSA-N SID49714540 1107611 N, Y 0.152857142857143 0.652857142857143 0.581428571428571 14 4.86647608418367 14 5.05268262987013 4.61601627498643 4.57779684713871 Yes 1.10373675341846 0.474885782731421 C25H32N6O4 COc1cc(NC(=O)C2CCCN(C2)c3ncnc4c3nc5CCCCCn45)cc(OC)c1OC IGYZMAKTKUJJKH-UHFFFAOYSA-N SID49723771 1103384 N, Y 0.0766666666666667 0.81 0.276666666666667 15 5.79459375 15 5.79459375 4.93747792340141 4.96624767081542 Yes 1.16679516087215 0.828346079184579 C21H20FN3O4S CCOc1ccc(cc1NC(=O)c2ccccc2F)S(=O)(=O)NCc3ccncc3 CVUNWJNWUCCACO-UHFFFAOYSA-N SID49728048 1094417 N, Y 0.224285714285714 0.51 0.367142857142857 14 6.54501147959184 14 6.50235027472527 4.06936346705596 3.90577373229969 Yes 1.6648046508564 2.59657654242558 C26H26N2O7 CC1=C(C)c2ccc(OCC(=O)N3CCN(CC3)C(=O)C4COc5ccccc5O4)cc2OC1=O RJPVAVRZJUFVSS-UHFFFAOYSA-N SID49825186 1115838 Y 1.01 1.01 1.01 2 5.92875 2 5.92875 3.09883093630129 3.09883093630129 Yes 1.91322150897217 2.82991906369871 C40H63N13O13S CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N XJRPQJYLNDRHQD-JDIVNGTKSA-N SID50112494 1095469 N, Y 0.0814285714285714 0.652857142857143 0.367142857142857 14 5.80906071428571 14 5.81066978021977 4.28407680698703 4.24160779573542 Yes 1.36992151562479 1.56906198448435 C19H18FN3O7S COc1cc(cc(OC)c1OC)c2oc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)nn2 VXDAAEGMVOJGHO-UHFFFAOYSA-N SID51087306 1105070 N, Y 0.282727272727273 0.464545454545455 0.282727272727273 11 5.07427159090909 11 5.09793625 4.72050486658351 4.68169430284283 Yes 1.08890839944514 0.41624194715717 C22H28N4O4S Cc1ccc(cc1)S(=O)(=O)N2CCCCC2CCNC(=O)C(=O)NCc3ccncc3 WOAITJKYWZUANR-UHFFFAOYSA-N SID51089458 1092610 N, Y 0.438571428571429 0.152857142857143 0.867142857142857 7 5.6183125 7 5.6183125 3.27156656026716 3.27156656026716 Yes 1.71731566407171 2.34674593973284 C43H75ClN18O6 Cl.CC(C)C[C@H](N)c1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(nn5)[C@@H](N)CO LICXPSANFSKLPY-IPHIBUEMSA-N SID56422266 1082358 N, Y 1.01 0.565555555555556 1.01 9 8.4185 9 8.4185 5.09382483185632 5.27457492990355 Yes 1.59605278375559 3.14392507009645 C40H67N11O7S CSCC[C@H](C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCOCC3)n4cc(CCO)nn4 HIQNDEYHNQBJLJ-PGUFJCEWSA-N SID56436764 1116154 N, Y 0.933076923076923 0.548461538461539 1.01 13 8.47393750000001 13 8.47393750000001 3.90460098957342 3.84765445441795 Yes 2.20236447955197 4.62628304558206 C40H67N11O7S CSCCCc1cn(nn1)[C@@H](CO)C(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCOCC4 VBPVCJIWOQAAOV-DHUJRADRSA-N SID56436783 1080296 N, Y 0.894615384615385 0.933076923076923 0.933076923076923 26 6.73921875 26 6.73921875 5.2134166816365 5.26277756908293 Yes 1.2805440970165 1.47644118091707 C48H74O14 CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](CC=C(C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)C=CC=C6CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2 AZSNMRSAGSSBNP-VRFQAOMKSA-N SID56462987, SID57260090 1079543 N, Y 1.01 0.343333333333333 0.843333333333333 6 5.83824583333333 6 5.8515 3.41142513756635 3.34299129270829 Yes 1.75037847474005 2.50850870729171 C44H75ClN18O5 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(CCCN=C(N)N)nn4)n5cc(CCCCN)nn5 VHAFFKVMUAEGJJ-IPHIBUEMSA-N SID57255489 1085751 N, Y 1.01 0.152857142857143 1.01 7 6.81798214285714 7 6.81798214285714 3.64229042804788 3.63282055423917 Yes 1.87677371922518 3.18516158861797 C40H67ClN18O5 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)Cn5cc(CCCN=C(N)N)nn5 TUHBWAWVJIUCSZ-GXUZKUJRSA-N SID57255491 1088937 N, Y 1.01 0.676666666666667 1.01 6 6.99776354166667 6 6.98765625000001 3.57929774349706 3.58882287496338 Yes 1.94706077548375 3.39883337503663 C43H73ClN16O6 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(CC(C)O)nn4)n5cc(CCCCN)nn5 ALLRELWTVMTTJC-XWVPAZSKSA-N SID57255494 1106997 N, Y 0.41 0.676666666666667 0.543333333333333 15 5.06460625 15 5.06460625 4.35167648215538 4.33148059231909 Yes 1.16925521009628 0.73312565768091 C26H33N5O3S2 Cc1ccc(c(C)c1)S(=O)(=O)N2CCN(CC2)C(=O)C3CCN(CC3)c4ncnc5sc(C)c(C)c45 PLWHWRWLOGZMRC-UHFFFAOYSA-N SID57257286 1081026 N, Y 0.0869230769230769 0.856153846153846 0.240769230769231 13 5.67610290750916 13 5.53318492965368 4.88473766880452 4.80891021058192 Yes 1.15061098821891 0.724274719071762 C23H27N3O5 CCOc1ccccc1C(=O)NCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 ZBFUWNMHDXDJAR-UHFFFAOYSA-N SID57259140 1079576 Y N, Y 0.267575757575758 0.782727272727273 0.063030303030303 132 6.966375 132 potent 6.966375 6.96637500000001 2.93046776567183 2.920764275896 No 2.38512058555733 4.04561072410401 C31H42ClN3 [Cl-].CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3ccc(cc3)N(CC)CC JVICFMRAVNKDOE-UHFFFAOYSA-M SID539488, SID57261406, SID92764754 1340447 N, Y 0.81 0.21 1.01 5 5.0258125 5 5.0258125 3.57683207995846 3.46747310279314 Yes 1.44941643410343 1.55833939720686 C30H44K2O16S2 [K+].[K+].CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(=O)O)O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-] IUCNQFHEWLYECJ-DRMNZGOTSA-L SID57264270 1117011 N, Y 0.143333333333333 0.143333333333333 0.743333333333333 15 5.65628125 15 5.65628125 5.05278487315563 5.10166088074943 Yes 1.10871368799588 0.554620369250572 C25H32ClN3O6S2 CCC(C)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(Cl)c(c3)S(=O)(=O)N4CCOCC4 DICDFHLQCPUFHH-UHFFFAOYSA-N SID57264959 1087819 N, Y 0.276666666666667 0.543333333333333 0.81 15 4.98745188492063 15 4.98745188492064 4.05748259388976 3.94001939351414 Yes 1.26584450145873 1.0474324914065 C23H29N5O4S2 COc1ccc(cc1NC(=O)C2CCN(CC2)c3ncnc4sc(C)c(C)c34)S(=O)(=O)N(C)C ZPQPVQTUYQVBKG-UHFFFAOYSA-N SID57266654 1088178 N, Y 0.135 0.1975 0.6975 16 5.5213203125 16 5.49057 4.39269719311776 4.29636931966569 Yes 1.27795577881727 1.19420068033431 C20H26ClN3O6S3 CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2ccc(s2)S(=O)(=O)N3CCOCC3)ccc1Cl WEUSJJGHXMVCOA-UHFFFAOYSA-N SID57267016 1090631 N, Y 0.11 0.11 0.16 20 5.25571785714286 20 5.21442410714286 4.00238983512278 4.03053897378924 Yes 1.29372873976718 1.18388513335362 C22H27N3O5S Cc1ccc(NC(=O)COc2ccccc2C(=O)N)cc1S(=O)(=O)N3CCCCCC3 XRYOVIKJFFTGGF-UHFFFAOYSA-N SID57268038 1088017 N, Y 0.0516666666666667 0.0516666666666667 0.176666666666667 24 5.13235329861111 24 5.17659375 4.88929276489888 4.94592578844041 No 1.04663797465354 0.230667961559592 C21H19N3O5S Cc1cccc(NS(=O)(=O)c2cccc(c2)C(=O)NNC(=O)c3ccccc3O)c1 XEQOKLYLCIZARJ-UHFFFAOYSA-N SID57268300 1083431 N, Y 0.0933333333333333 0.176666666666667 0.593333333333333 12 5.04058958333333 12 5.14918625 4.83566296457359 4.97556377205681 Yes 1.03489503620037 0.173622477943189 C26H30N4O7S2 COc1ccccc1NS(=O)(=O)c2cc(NC(=O)c3cccc(c3)S(=O)(=O)N(C)C)ccc2N4CCOCC4 REVTWROJVJWDRF-UHFFFAOYSA-N SID57268501 1300374 Y 0.362941176470588 1.01 0.245294117647059 17 6.07568466386555 17 5.99937154017857 5.22319057903739 5.18678659969469 Yes 1.15666442504724 0.812584940483882 C25H31F3N2O7S CCSc1ccc(cc1OC)[C@@H]2[C@@H]3[C@@H](C(=O)N(CC)C3=O)[C@@]4(CCCCN24)C(=O)OC.OC(=O)C(F)(F)F GGAPVSCGYJFFOX-OWMDVXATSA-N SID74373450 1683817 Y 0.11 1.01 0.11 10 5.74122901785714 10 5.74122901785714 5.25331075463182 5.29330516690742 Yes 1.08462082514155 0.447923850949722 C27H35F3N2O7S CCC(C)Sc1ccc(cc1OC)[C@@H]2[C@H]3[C@H](C(=O)N(CC)C3=O)[C@@]4(CCCCN24)C(=O)OC.OC(=O)C(F)(F)F TUNSQPVECJIQHC-GAHCEQSYSA-N SID74373586 1098126 N, Y 0.779230769230769 0.163846153846154 0.933076923076923 13 7.76652412431319 13 7.85123521205357 4.51597437341256 4.29622595952199 Yes 1.82747259711804 3.55500925253158 C29H37ClF2N8O3S CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4nnc(Cl)c(Nc5ccccc5S(=O)(=O)C)n4)c(OC(CF)CF)c3 SOPVNBPMPPPFFZ-UHFFFAOYSA-N SID74374086 1109474 N, Y 0.10375 0.635 0.60375 32 6.620052734375 32 6.6260625 4.88870939500029 4.84790038849514 Yes 1.3667901501699 1.77816211150486 C28H39N7O3 CCN1C(=O)CCN(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc13 FUZWNBTVQCZRHI-UHFFFAOYSA-N SID81066785 1112805 N, Y 0.879565217391304 0.879565217391304 0.923043478260869 23 6.85615178571429 23 6.85615178571429 4.29980754678675 4.33238269429455 Yes 1.58253604759879 2.52376909141974 C45H70O13 COC(=O)[C@](C)(O)C[C@@H]1CC[C@@H](O)C2(O1)O[C@@H](CC(=C2)C)[C@H](C)\C=C\[C@H]3CC[C@@]4(CC[C@H]5O[C@H]([C@@H](O)C[C@H](C)[C@H]6OC7(CCCCO7)CC[C@H]6C)C(=C)[C@@H](O)[C@@H]5O4)O3 BVEXVMARIREFTJ-ZKJQMARISA-N SID81066864 1101607 N, Y 0.880967741935484 0.397096774193548 0.913225806451613 31 5.84206696428572 31 5.84206696428572 5.41053518635257 5.431815986852 Yes 1.07552740711886 0.410250977433719 C44H70O12 CC(CC(O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\C(C)[C@@H]4CC(=CC5(O[C@H](C[C@@](C)(O)CO)CCC5O)O4)C)O[C@H]2C(O)C1=C)[C@H]6OC7(CCCCO7)CCC6C ZZNQQYSOWRXXJH-USMNZLHKSA-N SID81066865 1109228 N, Y 0.949393939393939 0.858484848484849 0.888787878787879 33 6.16448214285715 33 6.16448214285715 4.14303376146675 4.16622495378072 Yes 1.47963257175133 1.99825718907643 C44H68O13 CC(CC(O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\C(C)[C@@H]4CC(=CC5(O[C@H](C[C@@](C)(O)C(=O)O)CCC5O)O4)C)O[C@H]2C(O)C1=C)[C@H]6OC7(CCCCO7)CCC6C QNDVLZJODHBUFM-XWTBPNGVSA-N SID81066866 1097271 N, Y 0.51 0.676666666666667 0.898888888888889 18 6.22531944444445 18 6.23298897058824 4.26950350919904 4.23680544118439 Yes 1.47115298474641 1.99618352940385 C26H29FN8O2 CC(C)(C)n1ncc2C(=O)N(Cc3cccc(CN4C=Nc5c(cnn5C(C)(C)C)C4=O)c3F)C=Nc12 DIBSYMDYKOPATM-UHFFFAOYSA-N SID85146140 1104017 N, Y 1.01 0.635 0.9475 16 5.94618331473214 16 5.96264672619048 3.39189031666639 3.41524062041608 Yes 1.74589359547499 2.5474061057744 C39H36Cl3N13O6 Clc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCN(CCNC(=O)c3nc[nH]c3C(=O)Nc4ccc(Cl)cc4)CCNC(=O)c5nc[nH]c5C(=O)Nc6ccc(Cl)cc6)cc1 HJKYSNZICJWILD-UHFFFAOYSA-N SID85146847 1090187 N, Y 0.635 0.76 1.01 8 5.83599479166667 8 5.83599479166666 3.73643465433375 3.95825930981102 Yes 1.47438415093257 1.87773548185564 C42H45N13O6 Cc1cccc(NC(=O)c2[nH]cnc2C(=O)NCCN(CCNC(=O)c3nc[nH]c3C(=O)Nc4cccc(C)c4)CCNC(=O)c5nc[nH]c5C(=O)Nc6cccc(C)c6)c1 DWPYQAVMHSNIGH-UHFFFAOYSA-N SID85146849 1088595 N, Y 1.01 0.898888888888889 1.01 9 5.81856944444445 9 5.81856944444444 3.21831609032034 3.1028840558935 Yes 1.8752132982194 2.71568538855094 C42H45N13O6 Cc1ccc(NC(=O)c2[nH]cnc2C(=O)NCCN(CCNC(=O)c3nc[nH]c3C(=O)Nc4ccc(C)cc4)CCNC(=O)c5nc[nH]c5C(=O)Nc6ccc(C)cc6)cc1 VNMRVBJOJBWWIH-UHFFFAOYSA-N SID85146850 1106780 N, Y 0.135 0.76 0.885 8 5.11258147321429 8 5.11258147321429 4.05885952822471 4.14835366748828 Yes 1.23243625857721 0.964227805726011 C38H49Cl2N7 CCC[C@@H](CN1CCC[C@H]1CN2[C@@H](Cc3ccccc3)CN=C2N)N4C[C@@H](Cc5ccccc5)N(CCc6ccc(Cl)c(Cl)c6)C4=N ADDCSLGAZPGRHH-GZXHTMMISA-N SID85147357 1116801 N, Y 0.237272727272727 0.600909090909091 0.373636363636364 22 7.85530681818181 22 7.85530681818182 3.9585414880098 3.93094485836067 Yes 1.99832536482278 3.92436195982115 C22H22O7 COc1cc(cc(OC)c1OC)C2C3C(COC3=O)Cc4cc5OCOc5cc24 ZGLXUQQMLLIKAN-UHFFFAOYSA-N SID85148335 1111412 N, Y 0.176666666666667 0.843333333333333 0.743333333333333 30 5.75813961309524 30 5.75089097906404 3.83540315384388 3.77953114564223 Yes 1.52158846096421 1.97135983342181 C30H46O7 CC(C)(O)\C=C\C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C AOHIGMQGPFTKQX-ZZFLQNBOSA-N SID85148706 1107504 N, Y 0.0484615384615385 0.433076923076923 0.125384615384615 26 5.433378125 26 5.41772265625 4.246835025857 4.21668431395004 No 1.28483003537319 1.20103834229996 C25H21FN2O5S Fc1ccc(CNC(=O)c2cccc3c2C(=O)c4ccc(cc4S3(=O)=O)N5CCOCC5)cc1 PTZLIJWALDKNDK-UHFFFAOYSA-N SID85148983 1088996 N, Y 0.191818181818182 0.964545454545455 0.873636363636364 22 5.94891891233766 22 5.94155216836735 6.0546728516381 6.08101138307689 Yes 0.977066444062636 -0.139459214709541 C32H46O8 CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4C(C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C IXQKXEUSCPEQRD-SELXAIJWSA-N SID85200862 1094762 Y 1.01 1.01 1.01 3 5.20034375 3 5.20034375 3.70173503125825 3.70173503125825 Yes 1.40483954310267 1.49860871874175 C31H40O15 COc1cc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)\C=C\c3ccc(O)c(OC)c3)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]2O)ccc1O RLGRBYHBNWLGER-CNMJWYMJSA-N SID85201046 1110705 N, Y 0.635 0.26 0.635 8 5.54884375000001 8 5.54884375000001 3.67655639277616 3.67655639277616 Yes 1.50925027585667 1.87228735722385 C38H64N18O5 NCCCC[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(CN)nn4)n5cc(CN)nn5 QQRALFFNVXTMQZ-LQJZCPKCSA-N SID85201048 1089327 N, Y 0.743333333333333 0.21 0.676666666666667 15 5.61566166666667 15 5.6183125 3.93472656116404 3.89953919911235 Yes 1.44076318075707 1.71877330088765 C42H72N20O5 CC[C@@H](C)C(N)c1cn(nn1)[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(CN)nn5 ZOEJHQRVPUSZPO-KJNPKWKPSA-N SID85201050 1109327 N, Y 0.581428571428571 0.295714285714286 0.795714285714286 14 5.52223794642857 14 5.51790625 4.14055333885762 4.13984166391571 Yes 1.33287857313384 1.37806458608429 C40H68N18O6 C[C@@H](O)C(C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(CN)nn4)n5cc(nn5)[C@@H](N)CCCCN JUDZIDYGKVELIC-FMFHQTEESA-N SID85201052 1086111 N, Y 0.76 0.26 1.01 4 5.54884375 4 5.54884375000001 2.89645781772187 2.63988647690965 Yes 2.10192513902935 2.90895727309036 C38H63N17O6 CC(C)[C@H](N)c1cn(nn1)[C@@H](CO)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(CN)nn5 WVMKDMMTAGTBQA-ZDCRTTOTSA-N SID85201054 1090810 N, Y 0.81 0.41 0.51 10 5.68465625 10 5.68465625000001 3.09470386178604 3.09907739401023 Yes 1.83430599732265 2.58557885598978 C42H72N18O5 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(CN)nn5 NIDYFFLIUKGTSK-CKIYRECASA-N SID85201055 1113009 N, Y 0.438571428571429 0.438571428571429 1.01 7 7.4259375 7 7.4259375 4.10914323167999 3.96020767587289 Yes 1.87513840378667 3.46572982412711 C44H74N20O6 CC[C@@H](C)C(N)c1cn(nn1)[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CC(=O)N)n5cc(nn5)C(N)[C@@H](C)CC ZAJCKOSISCCKSS-BVRROOSUSA-N SID85201058 1107435 N, Y 0.26 0.26 1.01 4 7.4259375 4 7.4259375 3.9059024405166 4.03561263848731 Yes 1.84010165623416 3.39032486151269 C43H70N18O8 CC[C@H](C)C(N)c1cn(nn1)[C@@H](CC(=O)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)[C@@H](N)CCCCN ARCPGQCSABPPBH-LOBVQIIDSA-N SID85201059 1115939 N, Y 0.41 0.21 1.01 5 5.6183125 5 5.6183125 3.35849338608144 3.27464395784922 Yes 1.71570178997111 2.34366854215078 C42H69N19O7 CC[C@H](C)C(N)c1cn(nn1)[C@@H](CC(=O)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(nn5)[C@@H](N)CC(=O)N XNFUEECLJFOZKJ-GHKLNGPTSA-N SID85201060 1105681 N, Y 0.676666666666667 0.51 0.76 12 7.4259375 12 7.4259375 4.53208487329845 4.5526962678464 Yes 1.63110760373934 2.8732412321536 C44H76N20O6 CC[C@H](C)C(N)c1cn(nn1)[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)C([C@@H](C)O)n5cc(nn5)[C@@H](N)CCCCN GLTRQHPLSSNSEF-DEMYFMOESA-N SID85201064 1101373 N, Y 0.581428571428571 0.438571428571429 0.867142857142857 7 7.4259375 7 7.4259375 4.46097563974962 4.47926827182133 Yes 1.65784611444595 2.94666922817867 C44H75N21O6 CC[C@H](C)C(N)c1cn(nn1)[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(nn5)[C@@H](N)CC(=O)N BZYQESWAJRJWGC-AFGUGZQPSA-N SID85201065 1098860 N, Y 0.646363636363636 0.464545454545455 0.919090909090909 11 7.4259375 11 7.4259375 4.68113090472309 4.66026724317074 Yes 1.59345743763561 2.76567025682926 C42H69N21O7 CC[C@H](C)C(N)c1cn(nn1)[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CC(=O)N)n5cc(nn5)[C@@H](N)CC(=O)N HGJKLPRDFDYLBF-SWSMJBPJSA-N SID85201066 1114844 N, Y 0.926666666666667 0.676666666666667 0.593333333333333 12 6.2964375 12 6.2964375 3.03211309659055 2.89464068684472 Yes 2.17520520892815 3.40179681315528 C46H80N20O5 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCN=C(N)N)n5cc(nn5)C(N)[C@@H](C)CC IQMZUOSIFNPEKO-PHYDIEESSA-N SID85201068 1092129 Y 0.61 1.01 1.01 10 7.313375 10 7.313375 4.2063433184315 4.1702745381497 Yes 1.75369149754943 3.1431004618503 C41H65N19O9 NCCCC[C@H](N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CC(=O)N)n5cc(nn5)[C@@H](N)CC(=O)N AIPVMXIVIXIMRJ-IKFSTVPESA-N SID85201072 1115619 N, Y 0.61 0.61 0.91 10 7.4259375 10 7.4259375 4.04028827748295 3.95098849830817 Yes 1.87951382373799 3.47494900169183 C45H76N18O7 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)[C@@H](N)CCCCN BYXZQNMRKIAYCI-IDTJUICTSA-N SID85201073 1089935 N, Y 0.41 0.21 0.81 5 5.6183125 5 5.6183125 4.84111601915563 4.73548178618755 Yes 1.18642891128575 0.88283071381245 C42H71N19O7 C[C@@H](O)C(C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(nn4)[C@@H](N)CC(=O)N)n5cc(nn5)[C@@H](N)CCCCN BJFIEAFOWCHXDN-FKHFSBQXSA-N SID85201076 1110355 N, Y 0.676666666666667 0.76 0.76 12 7.313375 12 7.313375 4.51462162793839 4.53999984316757 Yes 1.61087560630783 2.77337515683243 C42H70N20O7 NCCCC[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(nn4)[C@@H](N)CC(=O)N)n5cc(nn5)[C@@H](N)CC(=O)N FEVAIKKNKKBYKQ-YVYLOCOQSA-N SID85201079 1090285 N, Y 0.867142857142857 0.724285714285714 0.581428571428571 7 7.4259375 7 7.4259375 3.98580014898551 3.94329500435304 Yes 1.88318081497896 3.48264249564696 C44H75N19O6 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(nn5)[C@@H](N)CC(=O)N AQZBMQOHLMDUBR-FRVJPPRMSA-N SID85201080 1106674 N, Y 0.41 0.41 1.01 5 5.54884375 5 5.54884375000001 2.71208638381808 2.94312957572712 Yes 1.88535489424693 2.60571417427289 C40H64N18O7 CC(C)[C@H](N)c1cn(nn1)[C@@H](CC(=O)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CC(=O)N)n5cc(nn5)[C@@H](N)C(C)C GMOXHIZEOAIZPF-YVYLOCOQSA-N SID85201082 1113523 N, Y 0.843333333333333 0.176666666666667 0.843333333333333 6 5.68465625 6 5.68465625000001 3.0198735641497 2.86146291831871 Yes 1.98662586665289 2.8231933316813 C42H71N17O6 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CO)n5cc(nn5)[C@@H](N)C(C)C AWCQKCKXRJXGKF-GDBLWAKPSA-N SID85201085 1083930 Y 0.933076923076923 1.01 0.856153846153846 13 5.95220467032967 13 5.92586941964286 2.64399154993083 2.52909995677045 Yes 2.34307442209992 3.39676946287241 C42H68O13 C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@@H]57)[C@@H](O)C[C@@]46C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]1O KYWSCMDFVARMPN-CGVHUNJDSA-N SID85201813 1098491 N, Y 0.191818181818182 0.373636363636364 0.828181818181818 11 5.25325965909091 11 5.25325965909091 5.64185504983757 5.54907948335375 Yes 0.946690288875795 -0.29581982426284 C25H33N3O7S CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c3cccc(c3)S(=O)(=O)N4CCOCC4 PEVKADZKNFFDGC-UHFFFAOYSA-N SID85268632 1103522 N, Y 0.0655555555555555 0.454444444444444 0.343333333333333 18 5.64144370039683 18 5.69008035714285 4.52450488186659 4.46430218607619 No 1.27457329723104 1.22577817106666 C17H15Cl2N3O6S [O-][N+](=O)c1ccc(Cl)c(c1)C(=O)Nc2cc(ccc2Cl)S(=O)(=O)N3CCOCC3 WIGHNEMVKFWJJU-UHFFFAOYSA-N SID85268718 1096669 N, Y 0.0688235294117647 0.362941176470588 0.774705882352941 17 5.90965808823529 17 5.89652734375 4.27132364616651 4.2219251387207 Yes 1.39664422035127 1.6746022050293 C24H30N2O7 CCO\C(=C/1\C(C(=O)OCC(=O)NCCc2ccccc2)C(=C(C)N=C1C)C(=O)OCC)\O SRBYYHAWYVGSPL-ZBJSNUHESA-N SID85269845 1094044 N, Y 0.0933333333333333 0.343333333333333 0.51 12 6.16340178571429 12 6.16340178571429 5.17998699216149 5.3450732192237 Yes 1.15309959900034 0.818328566490591 C21H25N3O5S CCOC(=O)N1CCN(CC1)C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccc(C)cc3 JQEXLLQFUPNJGI-UHFFFAOYSA-N SID85271179 1092700 N, Y 0.33258064516129 0.268064516129032 0.880967741935484 31 5.08264172179805 31 5.08264172179805 3.18753941141355 3.153235005723 Yes 1.61188167471605 1.92940671607505 C52H84N8O12 CCC[C@H]1NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC(=O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC BNVLXJXRCARHAN-KJYYPGTOSA-N SID85272968 1096843 N, Y 0.121111111111111 0.565555555555556 0.815555555555556 36 6.20283647486773 36 6.21301220238096 4.55998815019741 4.5559822876839 Yes 1.36370420472803 1.65702991469706 C39H65N5O9 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 MSXKGFVHTYHBSG-VPMUVMFGSA-N SID85272974 1096330 N, Y 0.41 0.41 1.01 5 5.54884375000001 5 5.54884375000001 5.25706242018163 5.25706242018163 Yes 1.05550273260942 0.29178132981838 C41H67N17O7 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(CN)nn5 ACYLTYDUEDRTKW-VUBDAARWSA-N SID85305157 1109523 N, Y 0.51 0.676666666666667 1.01 6 7.21392708333334 6 7.21392708333333 4.01289616830532 4.05423307277095 Yes 1.77935677447444 3.15969401056238 C45H75N19O7 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCN=C(N)N)n5cc(nn5)C(N)[C@@H](C)CC VBMHJGXKOADAFX-VAXOSBTASA-N SID85305161 1108344 N, Y 0.51 0.676666666666667 1.01 6 7.4259375 6 7.4259375 4.33359195635112 4.33359195635112 Yes 1.71357561459308 3.09234554364888 C43H70N20O8 CC[C@H](C)C(N)c1cn(nn1)[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)[C@@H](N)CC(=O)N USMCQHOWDNSBIG-GHKLNGPTSA-N SID85305162 1091155 Y 0.26 1.01 1.01 4 7.4259375 4 7.4259375 3.72151995771125 3.72151995771125 Yes 1.99540445419698 3.70441754228875 C42H69N19O8 CC[C@H](C)C(N)c1cn(nn1)[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)[C@@H](N)CO IEXNYQIWPXXTOC-MXWGGBHRSA-N SID85305163 1102369 Y 0.343333333333333 1.01 1.01 6 7.4259375 6 7.4259375 4.30293429706853 4.26299372938393 Yes 1.74195365308998 3.16294377061607 C43H72N18O8 C[C@@H](O)C(C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCC(=O)O)n4cc(nn4)[C@@H](N)CCCCN)n5cc(nn5)[C@@H](N)CCCCN VSNLEPRKKQBVCK-VWRUYEMCSA-N SID85305165 1087353 N, Y 0.26 0.76 1.01 4 7.4259375 4 7.4259375 4.27344291718699 4.27344291718699 Yes 1.73769432373468 3.15249458281301 C43H70N18O8 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCCCN)n5cc(nn5)[C@@H](N)CC(=O)N XLYFBQBHNDBXNV-XGSOZPTJSA-N SID85305170 1112306 N, Y 0.26 0.26 1.01 4 5.54884375000001 4 5.54884375000001 3.71550535531004 3.71550535531004 Yes 1.49342908147605 1.83333839468997 C41H66N16O8 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CO)n5cc(nn5)[C@@H](N)C(C)C DVCGWCCYWBOZHI-ZVCYZYDZSA-N SID85305171 1106664 Y 0.41 1.01 1.01 5 7.4259375 5 7.4259375 3.93122132939967 3.93122132939967 Yes 1.8889644916365 3.49471617060033 C42H65N17O10 CC[C@@H](C)[C@H](N)c1cn(nn1)[C@@H](CCC(=O)O)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](CCC(=O)O)n5cc(nn5)[C@@H](N)CC(=O)N TVSSJUBTCBWCTI-HPTFEOGBSA-N SID85305178 970056 N, Y 0.09 0.31 0.03 50 5.177271625 50 5.20994769021739 4.96370538841216 4.95247415371377 No 1.05198887031254 0.257473536503622 C21H15ClN2O3S2 Cc1ccc(Cl)cc1N=C2C=C(NS(=O)(=O)c3cccs3)c4ccccc4C2=O QJMNVKFKIADDKH-UHFFFAOYSA-N SID87335818 1110985 N, Y 0.61 0.21 0.21 5 5.88974642857143 5 5.88974642857143 2.60814466532043 2.61430066880813 Yes 2.25289558268621 3.2754457597633 C21H22F3N7O6S Nc1ncnc2c1ncn2[C@@H]3O[C@H](CNS(=O)(=O)c4ccc5CN(CCc5c4)C(=O)C(F)(F)F)[C@@H](O)[C@H]3O RGRYYBDXQYRSPK-NVQRDWNXSA-N SID87336305 1111084 N, Y 0.0789655172413793 0.630689655172414 0.906551724137931 29 5.76762684729064 29 5.77652678571429 4.67189697157038 4.70257208906654 Yes 1.2283760198264 1.07395469664775 C44H58N6O6 CC[C@@]12[C@H](C[C@H](CC(=O)NC\C=C(/C)\CCC=C(C)C)C(=O)N1CCc3c2[nH]c4cc(CCC(=O)N(C)C)ccc34)C(=O)N5CCN(CC5)C(=O)c6occc6 TZEKKTXBRXLPCK-VSFPPHMSSA-N SID87345805 1103301 N, Y 0.158148148148148 0.306296296296296 0.713703703703704 27 5.0255753968254 27 5.01706392857143 5.16454345634942 5.16688850647151 Yes 0.971002939639122 -0.149824577900081 C29H28N4O5S CC(=O)Nc1ccc(cc1)S(=O)(=O)\N=C\2/C(=O)c3ccccc3C(=C2N4CCN(Cc5ccccc5)CC4)O BHWRNORZODNMMI-ZXPTYKNPSA-N SID87347071 1115037 Y 0.26 1.01 0.06 20 7.3832625 20 7.37222368421053 3.25851267471611 3.34393366815515 No 2.20465607748666 4.02829001605538 C16H24O4 C[C@H]1CCC\C=C\[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)\C=C\C(=O)O1 KQNZDYYTLMIZCT-PNFJWZTBSA-N SID92763334 1098212 Y N, Y 0.205402298850575 0.791609195402299 0.0329885057471264 87 4.0287296558566 87 mild 5.901 5.02427564102564 2.85991303681992 2.72934129714463 No 1.84083817083701 2.29493434388101 C19H17NO2 COc1ccc(OC)c(\C=C\c2ccnc3ccccc23)c1 SKSPBGAEBWSFCS-BQYQJAHWSA-N SID113393, SID124894995, SID92763338 1099446 Y N, Y 0.218333333333333 0.954444444444444 0.0516666666666667 72 8.87482353670635 72 ultrapotent 8.93485714285714 8.93485714285714 4.97916028434944 5.2107160040123 No 1.71470813914579 3.72414113884484 C24H29NO6 CCCC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 XWHJWSRKXWWZRN-UHFFFAOYSA-N SID575639, SID92763342 1107750 Y N, Y 0.24489932885906 0.654295302013423 0.0435570469798658 149 6.73322105704698 149 ultrapotent 8.172125 7.33357395833333 4.83618646745893 4.65928151618648 No 1.57397099378011 2.67429244214685 C22H26N4O5 COC1=C(C)C(=O)C2=C(C(CO)N3C(C#N)C4CC5C6OCCN6C2C3C5N4C)C1=O KDWXMIJUXUSUMZ-UHFFFAOYSA-N SID463100, SID575850, SID92763343 1117089 Y N, Y 0.192795698924731 0.483118279569893 0.171290322580645 93 6.19232946428572 93 potent 6.416 6.43553019957983 4.10214567561152 4.0550676661028 Yes 1.58703398549322 2.38046253347703 C27H28O9 COc1cc(C)cc2C(=O)Oc3c(cc(OC)c4c(O)ccc(C5OC(C)C(O)C(C)(O)C5O)c34)c12 BJPYMDSMDBCKEP-UHFFFAOYSA-N SID464321, SID92763345 22694 Y N, Y 0.25390243902439 0.985609756097561 0.0709756097560976 82 6.6693980945122 82 potent 6.86075 6.26203802083333 2.5874132915084 2.46318680038326 No 2 2.54225055925884 3.79885122045007 C23H27NO7 CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 NLHICQCHEWUHCR-UHFFFAOYSA-N SID464542, SID92763347 1107252 Y N, Y 0.226867469879518 0.985903614457831 0.0581927710843374 83 6.57802643072289 83 potent 6.4985 6.52427836538462 3.31369602624892 3.15561523818336 No 2 2.06751389917249 3.36866312720126 C27H27NO5S COc1cc2CCC(NC(=O)c3ccccc3)C4=CC(=O)C(=CC=C4c2c(OC)c1OC)SC AHNUEGAJJOXHHL-UHFFFAOYSA-N SID466649, SID92763349 1112102 N, Y 0.0814285714285714 0.438571428571429 0.581428571428571 14 5.12339553571429 14 5.12339553571429 4.5897854965926 4.71775591753657 Yes 1.08598147620777 0.405639618177716 C25H31NO6S CCCCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 BJAJYTAHDSJTTM-UHFFFAOYSA-N SID92763351 1088506 Y Y 0.265813953488372 1.01 0.0448837209302326 86 7.01317708333333 86 potent 6.999625 6.87641597222222 4.56249093027786 4.61806845578869 No 1.48902426156172 2.25834751643353 C21H23NO5S COc1cc2CCC(NC=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC QWMGUEXZTDFFTR-UHFFFAOYSA-N SID468637, SID92763352 1093751 N, Y 0.21 0.61 0.81 10 5.51109017857143 10 5.51109017857143 6.00259424284047 5.90599535518983 Yes 0.933134865019598 -0.394905176618397 C42H68N6O6S CC[C@@H](C)[C@H](C(CC(=O)N1CCCC1[C@@H](OC)[C@H](C)C(=O)N[C@H](Cc2ccccc2)c3nccs3)OC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C OFDNQWIFNXBECV-BYAACWNZSA-N SID92763354 1098095 Y 0.195185185185185 1.01 0.824814814814815 27 7.38780532407407 27 7.36194538043478 4.1690222776876 4.1409515991581 Yes 1.77783903147565 3.22099378127668 C30H42O7 CC(C)(O)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C NISPVUDLMHQFRQ-VAWYXSNFSA-N SID92763357 251777 Y N, Y 0.234299065420561 0.776355140186916 0.337102803738318 107 7.86824229860602 107 ultrapotent 8.813125 7.63013869947212 4.30725208601098 4.19537261888379 Yes 1.81870346036204 3.43476608058833 C51H64N12O12S2 CSC1SCC2N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)NC(=O)C(COC(=O)C(C(C)C)N(C)C2=O)NC(=O)c3cnc4ccccc4n3)NC(=O)c5cnc6ccccc6n5 AUJXLBOHYWTPFV-UHFFFAOYSA-N SID580231, SID92763358 1101111 N, Y 0.269259259259259 0.861851851851852 0.935925925925926 27 6.25881481481482 27 6.22384615384616 4.58206039325898 4.56868683057587 Yes 1.36228338353007 1.65515932327029 C36H45BrN4O6 CC1CC(C)C=C(C)CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Br)[nH]c3ccccc23)C(=O)NC(CC(=O)O1)c4ccc(O)cc4 GQWYWHOHRVVHAP-UHFFFAOYSA-N SID92763360 1092090 Y Y 0.280833333333333 1.01 0.176666666666667 96 9.57628571428571 96 ultrapotent 9.57628571428571 9.57628571428571 3.98470900833287 3.94244625208189 Yes 2.42902124771612 5.63383946220382 C22H24N2O8S COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(COS(=O)(=O)C)c4ccc(O)cc34 SXQWVORVQPQIJG-UHFFFAOYSA-N SID517236, SID92763371 1080999 N, Y 0.69 0.83 0.63 50 5.7906075 50 5.77265755208333 3.40426814261045 3.35066782386945 Yes 1.72283791038913 2.42198972821388 C29H33NO11 COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(C(O)C(C)O5)N(C)C)c4c(O)c3C(=O)c12)C(=O)CO DJEFXYVVRUAFEB-UHFFFAOYSA-N SID92763380 1113344 N, Y 0.273157894736842 0.69421052631579 0.431052631578947 19 6.27098314144737 19 6.29383488343254 4.05197873237596 3.91379736473082 Yes 1.60811465104183 2.38003751870172 C27H27NO6 COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)c4ccccc4 XTSSXTWGEJTWBM-UHFFFAOYSA-N SID92763400 1109280 N, Y 0.0655555555555555 0.843333333333333 0.843333333333333 18 5.8960777281746 18 5.8906668592437 6.05445723665639 6.06900689773803 No 0.970614625835934 -0.17834003849433 C32H46O8 CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C IXQKXEUSCPEQRD-OUKQBFOZSA-N SID92763401 1083052 Y Y 0.963488372093023 1.01 0.172790697674419 86 6.89967902131783 86 potent 6.999875 6.85736964285714 4.9152638100399 4.86693195317806 Yes 1.40897175239513 1.99043768967908 C30H51N7O7 CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(O)C(O)C(Nc2[nH]cnc3ncnc23)OC1C(O)CO YBZRLMLGUBIIDN-UHFFFAOYSA-N SID301149, SID92763405 1084526 N, Y 0.356153846153846 0.163846153846154 0.586923076923077 26 5.98578925137363 26 5.98578925137363 5.64015486295074 5.73750865125737 Yes 1.04327324196049 0.248280600116258 C24H34O9 CC(C)CC(=O)OC1CC2(COC(=O)C)C(OC3C(O)C(OC(=O)C)C2(C)C34CO4)C=C1C BXFOFFBJRFZBQZ-UHFFFAOYSA-N SID92763416 1108957 N, Y 0.91 0.91 0.81 10 4.91257708333333 10 5.02822005208333 5.2093113899476 4.84655893589229 Yes 1.03748249399088 0.18166111619104 C34H46ClN3O10 COC1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C)C3(C)OC3C(C)C4CC1(O)NC(=O)O4 WKPWGQKGSOKKOO-UHFFFAOYSA-N SID92763419 1081300 Y 0.933076923076923 1.01 0.817692307692308 26 7.59919855769231 26 7.59618385416667 3.34262942614971 3.2144381057601 Yes 2.36314516075289 4.38174574840657 C28H36O11 COC(=O)C12OCC34C(CC5C(=C(O)C(=O)CC5(C)C3C(O)C1O)C)OC(=O)C(OC(=O)\C=C(/C)\C(C)C)C24 IRQXZTBHNKVIRL-KPKJPENVSA-N SID92763420 1087199 Y N, Y 0.219302325581395 0.242558139534884 0.0565116279069768 86 6.89286982627353 86 potent 7.3325 5.89471069677871 2.26185149682571 2.15666666666667 No 2 2.73325070948008 3.73804403011204 C14H14N2O2S CCSC(=O)N1C(C=Cc2cc(OC)ccc12)C#N RRBZCSKOQKCQJF-UHFFFAOYSA-N SID440005, SID92763421 1080567 Y N, Y 0.179354838709677 0.840645161290323 0.0503225806451613 124 4.81026189516129 124 mild 5.37425 5.08859707446808 3.12986339539431 3.11336779553388 No 1.63443492984275 1.9752292789342 C12H10O6 OCC1=C(CO)C(=O)c2c(O)ccc(O)c2C1=O VEVHOMZSENWUED-UHFFFAOYSA-N 5,8-dihydroxy-2,3-bis(hydroxymethyl)naphthalene-1,4-dione, SID131929, SID92763428 1080606 N, Y 0.176666666666667 0.843333333333333 0.593333333333333 12 6.19735119047619 12 6.12390016233766 3.17122658825814 3.01011678408082 Yes 2.03443939275854 3.11378337825684 C23H27NO6S CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 SMEGTTUCKYOLLP-UHFFFAOYSA-N SID92763430 1117047 Y Y 0.946842105263158 1.01 0.241578947368421 95 7.879375 95 ultrapotent 7.879375 7.879375 4.17060444643188 4.12545500699099 Yes 1.90994083965226 3.75391999300901 C40H48N6O10 COc1ccc(CC2N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C3Cc4ccc(O)c(Oc5ccc(cc5)C(O)C(N(C)C(=O)C(C)NC2=O)C(=O)N3C)c4)cc1 TWOWSRSKGJSZHZ-UHFFFAOYSA-N SID569465, SID92763432 1085987 Y N, Y 0.278817204301075 0.999247311827957 0.246559139784946 93 8.29283333333333 93 ultrapotent 8.29283333333333 8.29283333333333 4.7873501314306 4.80523195117262 Yes 1.72579251482535 3.48760138216071 C40H48N6O9 COc1ccc(CC2N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C3Cc4ccc(O)c(Oc5ccc(CC(N(C)C(=O)C(C)NC2=O)C(=O)N3C)cc5)c4)cc1 VXVGFMUNENQGFW-UHFFFAOYSA-N SID569466, SID92763433 1116150 Y N, Y 0.273157894736842 0.957368421052631 0.241578947368421 95 8.63204617794487 95 ultrapotent 8.2545 8.22722554347827 5.90590521689979 5.82244665478283 Yes 1.41301862108432 2.40477888869544 C29H49N7O5 CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(Nc2[nH]cnc3ncnc23)C(O)C1O VCEWFFSOGKSWLL-UHFFFAOYSA-N SID301229, SID92763435 1105159 Y 0.919090909090909 1.01 0.600909090909091 22 5.47030332792208 22 5.47030332792208 4.27438632093 4.30433484728052 Yes 1.27088238299542 1.16596848064156 C29H40O10 CC(O)C1OCC(O)C(C)CC(=O)OCC23CC(O)C(=CC2OC4CC(OC(=O)\C=C/C=C1)C3(C)C45CO5)C PYYBXMVTBWYBDY-ZLMJYOPTSA-N SID92763437 1089285 N, Y 0.618695652173913 0.0317391304347826 0.444782608695652 46 5.85355661231884 46 5.83474337121213 3.73585075843977 3.65135087631524 Yes 1.59796841466528 2.18339249489689 C27H28O11 COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(O)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C QAFPIRVGDWNCDV-UHFFFAOYSA-N SID92763441 1111376 Y 0.0933333333333333 1.01 0.343333333333333 12 6.19230241815476 12 6.19230241815477 3.5637185492498 3.68281184467808 Yes 1.68140613186717 2.50949057347669 C22H22F3NO5S COc1cc2CCC(NC(=O)C(F)(F)F)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC LNELBQZKXVASLW-UHFFFAOYSA-N SID92763445 1287353 N, Y 0.26 0.31 0.91 20 7.79600065011468 20 7.79600065011468 4.40615019863292 4.43906965027031 Yes 1.75622399834162 3.35693099984437 C57H89N7O15 CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)O)C(C)OC(=O)C(Cc3ccc(OC)cc3)N(C)C(=O)C4CCCN4C(=O)C(CC(C)C)NC(=O)[C@H](C)C(=O)[C@@H](OC(=O)CC1O)C(C)C KYHUYMLIVQFXRI-RXLDZGBCSA-N SID92763446 1090888 Y Y 0.937835051546392 1.01 0.226494845360825 97 8.19030908505155 97 ultrapotent 8.45 8.40294517045454 3.24029255435864 3.10266080569335 Yes 2.70830287185606 5.30028436476119 C29H30N4O8 COC1=C(C)C(=O)C2=C(C(CNC(=O)C(=O)C)N3C(C2)C4N(C)C(CC5=C4C(=O)C(=C(C)C5=O)OC)C3C#N)C1=O JNEGMBHBUAJRSX-UHFFFAOYSA-N SID457973, SID92763447 1103372 Y Y 0.955054945054945 1.01 0.207802197802198 91 7.727875 91 potent 7.727875 7.727875 4.23020207246674 3.99403093278615 Yes 1.93485607148495 3.73384406721385 C40H52O17 CC1COC2(CC1OC(=O)\C=C\c3ccccc3)OC4CC(CCC4C25CO5)C(=O)OC6OC(C)C(O)C(OC(=O)C)C6OC7OC(C)C(O)C(OC(=O)C)C7O VOTNXJVGRXZYOA-SDNWHVSQSA-N SID458651, SID92763449 1088590 Y N, Y 0.225189873417722 0.288481012658228 0.0986075949367089 79 4.41174263204491 79 potent 6.76714285714286 5.0767414160401 4.66234253163271 4.60850765220021 Yes 1.10160203674965 0.46823376383989 C15H13N3O2S COC(=O)Nc1nc2cc(ccc2[nH]1)C(=C)c3cccs3 ZEABLLDFGWGWPV-UHFFFAOYSA-N SID470673, SID92763802 1090461 Y N, Y 0.195185185185185 0.92358024691358 0.0346913580246914 81 5.33310074955908 81 mild 6.036625 5.44985395408164 2.00830635862714 2 No 2 2.72492697704082 3.44985395408164 C15H11N3S Nc1[nH]c2ccc(Sc3ccccc3)cc2c1C#N LHNIUFUSFGYJEO-UHFFFAOYSA-N SID471217, SID92763808 1111689 Y N, Y 0.26974025974026 0.997012987012987 0.191818181818182 77 6.80273759276438 77 potent 6.95325 6.91390659340659 2.32128540811495 2.15111567645428 Yes 2 3.21410264872547 4.76279091695231 C31H41ClN2O9 COC1\C=C\C=C(\C)/Cc2cc(O)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)C)C3(C)OC3C(C)C4CC1(O)NC(=O)O4 YQVKSZNVVCIETH-GPFSGNDHSA-N SID573858, SID92763839 1109245 Y Y 0.248095238095238 1.01 0.0195238095238095 105 5.95077220238095 105 potent 6.887 6.80445564516129 6.18789699821794 6.17940504158615 No 1.10115061229498 0.625050603575141 C14H13NO6 OC1C=C2C(NC(=O)c3cc4OCOc4cc23)C(O)C1O YYDLFVZOIDOGSO-UHFFFAOYSA-N SID575919, SID92763860 1109597 Y Y 0.228181818181818 1.01 0.21 110 6.18807471590909 110 ultrapotent 8.403625 8.39295970394737 4.26280656671588 4.21758342788679 Yes 1.98999257452807 4.17537627606058 C28H28O9 COc1cc(C=C)cc2C(=O)Oc3c(cc(OC)c4c(O)ccc(C5OC(C)C(O)C(C)(O)C5O)c34)c12 OMDANBMKOUVKAG-UHFFFAOYSA-N SID464322, SID92763868 35511 Y N, Y 0.206078431372549 0.353137254901961 0.245294117647059 102 6.66246988795518 102 potent 6.6285 6.6285 4.30668423283632 4.2469473559185 Yes 1.56076811047884 2.3815526440815 C27H21Cl2N3O7 COC1C(CO)OC(C(O)C1O)n2c3c(Cl)cccc3c4c5C(=O)NC(=O)c5c6c7cccc(Cl)c7[nH]c6c24 QEHOIJJIZXRMAN-UHFFFAOYSA-N SID465209, SID92763873 1080394 Y N, Y 0.192926829268293 0.961219512195122 0.156341463414634 82 5.45709641768293 82 mild 6.027375 5.94347023809524 2.18144394456901 2 Yes 2 2.97173511904762 3.94347023809524 C25H31NO6 COc1cc(cc(OC)c1OC)C2C(C)C(C)(Oc3cc4OCOc4cc23)N5CCCC5 SMDGYUXIZWCCHF-UHFFFAOYSA-N SID467768, SID92763918 1825668 Y Y 0.963271028037383 1.01 0.430560747663551 107 7.51546004672897 107 potent 7.5385 7.5385 5.71126169198735 5.66262658809624 Yes 1.33127266697175 1.87587341190376 C49H76O19 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6CC[C@]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5 YFGQJKBUXPKSAW-YSTAXILLSA-N SID144205423, SID539280, SID92763929 1825672 Y Y 0.952528735632184 1.01 0.320344827586207 87 5.836875 87 mild 5.836875 5.836875 4.36554299067562 4.45206913490217 Yes 1.31104770010007 1.38480586509783 C48H74O20 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)[C@H](CC[C@@H]7[C@@H]6CC[C@]8(O)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5 FHZDKHDHHFVVNB-VAUUHOLUSA-N SID539281, SID92763930 1092813 Y 0.139032258064516 1.01 0.18741935483871 62 6.02751284562212 62 6.04197170566503 3.27320940789352 3.26603125970349 Yes 1.84994301193968 2.77594044596154 C29H38O4 CC1=C(O)C(=O)C=C2C1=CC=C3C2(C)CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(=O)O KQJSQWZMSAGSHN-UHFFFAOYSA-N SID92763934 1825671 Y N, Y 0.930454545454545 0.953181818181818 0.282727272727273 88 6.61703693181818 88 potent 6.523 6.523 5.32975886540735 5.42802032546448 Yes 1.20172726129979 1.09497967453552 C29H44O10 CO[C@H]1[C@@H](O)[C@@H](O)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@@H]1O OEYCAIBAHDBVQM-GQOSNDETSA-N SID417055, SID92764012 1079446 Y Y 0.146363636363636 1.01 0.0281818181818182 110 5.08474744318182 110 mild 5.48475 5.41363265306122 2.64809433045064 2.62230251557169 No 2.06445771260719 2.79133013748953 C18H16O2 Cc1ccc2C(=O)C(=O)c3ccc(C)c(C)c3c2c1C JTMGCXDRWXHOND-UHFFFAOYSA-N SID424047, SID92764023 1104697 Y Y 0.939411764705882 1.01 0.280588235294118 85 7.36845264705882 85 potent 7.366 7.366 4.61492160452486 4.47419374346454 Yes 1.6463301373034 2.89180625653546 C47H78O14 COC1CCC(OC2CC(OC3(OC(CC3C)C4OC(O)(CO)C(C)CC4C)C2C)C5(C)CCC6(CC(O)C(C)C(O6)C(C)\C=C(/C)\C(=O)C(C)CC(C)C(=O)O)O5)OC1C FELYAZAWTURXNF-JJIBRWJFSA-N SID558614, SID92764026 1084623 Y N, Y 0.175217391304348 1.00130434782609 0.0969565217391304 115 6.00262121376812 115 mild 5.93075 5.97300400641025 4.78636110898369 4.8050376829519 Yes 1.24307120995164 1.16796632345835 C19H14N2O7S [O-][N+](=O)c1ccc(\C=C/2\CS(=O)(=O)C\C(=C\c3ccc(cc3)[N+](=O)[O-])\C2=O)cc1 SSAMIOWVUGBIJK-VULZFCBJSA-N SID428565, SID92764027 1083396 Y Y 0.957368421052631 1.01 0.21 95 5.76175 95 mild 5.76175 5.76175 2.12267660405937 2.09019929798711 Yes 2 2.7565553225229 3.67155070201289 C26H32O11 COC(=O)C12OCC34C(CC5C(=C(O)C(=O)CC5(C)C3C(O)C1O)C)OC(=O)C(OC(=O)C=C(C)C)C24 ZZZYHIMVKOHVIH-UHFFFAOYSA-N SID444366, SID92764050 1098478 Y Y 0.207368421052632 1.01 0.0231578947368421 76 6.96878014371867 76 ultrapotent 7.90928571428571 7.46084613878446 3.11730979102291 3.08058500862227 No 2.42189263334797 4.38026113016219 C18H13ClN2O Clc1ccc2NC(NC(=O)c2c1)c3cccc4ccccc34 ZGIFEPWYKKDPTK-UHFFFAOYSA-N SID445485, SID92764056 1081078 N, Y 0.97 0.57 0.61 25 5.45437535714286 25 5.45740201863354 4.62614185890637 4.67123597402366 Yes 1.16829936423287 0.786166044609882 C27H34O10 CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C=C(C)C(O)CC4(COC(=O)C1O)C2(C)C35CO5 KLQXPYFNSWYRBB-UHFFFAOYSA-N SID92764145 1094686 N, Y 0.752857142857143 0.238571428571429 0.352857142857143 35 5.14460344387755 35 5.0930082521645 3.02604934446519 2.9520529004959 Yes 1.72524288142294 2.1409553516686 C20H26N2O8S2 CC1OC2(CC3N4C(=O)C5(CO)SSC4(CC3(O)C2OC(=O)C)C(=O)N5C)C(=O)C1(C)C KTAIGLOGMSQPCG-UHFFFAOYSA-N SID92764147 1087010 N, Y 0.186470588235294 0.421764705882353 0.833529411764706 17 6.49338316701681 17 6.56577664620536 5.42065433607334 5.45404168545846 Yes 1.20383690203744 1.1117349607469 C27H33NO8S CCOCC(=O)NC1CCc2cc(OC(=O)COCC)c(OC)c(OC)c2C3=CC=C(SC)C(=O)C=C13 NGSBHZFTKFWKBZ-UHFFFAOYSA-N SID92764152 1100088 Y N, Y 0.226867469879518 0.961807228915663 0.106385542168675 83 5.64521873386403 83 mild 5.90342857142857 5.68442785326087 2.02647855973768 2.00107026509827 Yes 2 2.84069377892721 3.6833575881626 C24H24O9 COc1cc(cc(OC)c1OC)C2C3=C(COC3=O)OC(C)(C)Oc4cc5OCOc5cc24 UOVKZFDKJDTNPN-UHFFFAOYSA-N SID511153, SID92764156 1091815 Y Y 0.187215189873418 1.01 0.225189873417722 79 4.00788696409735 79 potent 6.48983333333333 5.60306215401785 2.31208948465893 2.20077873830428 Yes 2 2.54594524042661 3.40228341571357 C27H29NO7 COc1ccc(NC2Oc3cc4OCOc4cc3C(C2C)c5cc(OC)c(OC)c(OC)c5)cc1 MQCLPRQZBLMVHK-UHFFFAOYSA-N SID512517, SID92764232 1080585 Y Y 0.199873417721519 1.01 0.136582278481013 79 5.2967519778481 79 mild 5.2025 5.24538020833333 2.61102764155146 2.38340859327581 Yes 2 2.20078933302996 2.86197161505752 C21H25N3O7 COc1cc(cc(OC)c1OC)C2C(C)C(NNC(=O)N)Oc3cc4OCOc4cc23 SERDXPHPXCGFFY-UHFFFAOYSA-N SID512518, SID92764233 1111233 Y N, Y 0.206261682242991 0.710934579439252 0.252990654205607 107 7.54385714285714 107 potent 7.54385714285714 7.54385714285714 3.62930482818497 3.58364257098892 Yes 2.10508079235575 3.96021457186822 C52H40O2P2 O=C(C=P(c1ccccc1)(c2ccccc2)c3ccccc3)c4ccccc4c5ccccc5C(=O)C=P(c6ccccc6)(c7ccccc7)c8ccccc8 HMLIJGSRQAHTFN-UHFFFAOYSA-N SID512705, SID92764244 1088713 Y N, Y 0.201780821917808 0.722328767123288 0.0921917808219178 73 7.66150885518591 73 ultrapotent 7.84685714285714 7.83207440476191 3.82754647087917 3.62664190722922 Yes 2.15959408320676 4.20543249753269 C22H18O9 COc1cc(cc(OC)c1OC(=O)C)C2C3=C(COC3=O)Oc4cc5OCOc5cc24 BTKOYJYYQNYTMG-UHFFFAOYSA-N SID513150, SID92764247 1112810 Y N, Y 0.192926829268293 0.583170731707317 0.180731707317073 82 5.05475984502033 82 mild 5.98825 5.60188828125 3.12552184353964 3.0873223140998 Yes 1.81448119480955 2.5145659671502 C21H25N3O6S COc1cc(cc(OC)c1OC)C2C(C)C(NNC(=S)N)Oc3cc4OCOc4cc23 JUNCLJIIVWLKKX-UHFFFAOYSA-N SID513704, SID92764248 1109347 Y N, Y 0.238915662650602 0.889518072289157 0.166626506024096 83 4.85990496987952 83 mild 5.008125 4.97898451086957 2.47384382398057 2.34378324365766 Yes 2 2.12433659313114 2.63520126721191 C23H27NO7 COC(=O)C1CCC(=O)N1C(c2ccc(OC)cc2)c3cc(OC)c(OC)c(OC)c3 QAKWKFBDSZKEDA-UHFFFAOYSA-N SID515327, SID92764268 1113328 Y N, Y 0.245294117647059 0.986470588235294 0.221764705882353 85 6.54751920955882 85 potent 6.66 6.45335807291666 2.6650763092873 2.47931078326466 Yes 2 2.60288388066426 3.974047289652 C28H31NO6 COc1cc(cc(OC)c1OC)C2C(C)C(NCCc3ccccc3)Oc4cc5OCOc5cc24 OOHSXVUDZOOJQR-UHFFFAOYSA-N SID515981, SID92764277 1082240 Y Y 0.225189873417722 1.01 0.11126582278481 79 6.60259222423146 79 potent 6.60328571428571 6.60024206349206 3.16572441309871 3.11238565242564 Yes 2.12063760747263 3.48785641106642 C27H29NO6 COc1cc(cc(OC)c1OC)C2C(C)C(NCc3ccccc3)Oc4cc5OCOc5cc24 CUKBCVYSDUVKMO-UHFFFAOYSA-N SID515982, SID92764278 1103687 Y N, Y 0.192926829268293 0.936829268292683 0.25390243902439 82 6.7677779760255 82 potent 6.739625 6.91494282670454 4.85839616306587 4.86396052101559 Yes 1.42166919259055 2.05098230568895 C27H20N2O8S COC(=O)c1c[nH]c2C(=O)C(=O)c3c(cc(C(=O)OCc4ccccc4)n3S(=O)(=O)c5ccc(C)cc5)c12 JWANQWULRQLQBX-UHFFFAOYSA-N SID518104, SID92764354 1081611 Y N, Y 0.226494845360825 0.999690721649485 0.370824742268041 97 6.81670191932209 97 potent 7.070875 6.9180167478355 4.80189670187578 4.79142657405455 Yes 1.44383236201435 2.12659017378095 C27H20N2O8S COC(=O)c1cc2c3c(c[nH]c3C(=O)C(=O)c2n1S(=O)(=O)c4ccc(C)cc4)C(=O)OCc5ccccc5 AVADCSIAVBNFKV-UHFFFAOYSA-N SID518105, SID92764355 1110782 Y N, Y 0.180940170940171 0.53991452991453 0.0527350427350427 117 5.91385271164021 117 potent 6.651375 6.54971774839743 2.09894202058011 2.09621743134692 No 3.12454120953899 4.45350031705051 C15H12N4 Nc1ccc2c(c1)nc3cc4ccc(N)cc4[nH]c23 DSXFLAAATSEOFE-UHFFFAOYSA-N SID519298, SID92764363 1089437 Y N, Y 0.166862745098039 0.784509803921569 0.186470588235294 102 6.3095871629902 102 potent 6.314875 6.30171989329268 3.65881884468734 3.63329593545405 Yes 1.73443617179649 2.66842395783863 C26H22O4S Oc1ccccc1S[C@@H]2CC(=O)C=CC23O[C@@H]([C@H](O3)c4ccccc4)c5ccccc5 MVOSDBCIDUUTEH-UBFVSLLYSA-N SID528931, SID92764453 1085434 Y N, Y 0.202982456140351 0.904736842105263 0.0714035087719298 114 5.49118681469298 114 mild 5.8585 5.69621558415033 4.84494124826093 4.88759816907784 No 1.16544269538939 0.808617415072485 C22H20O3 O=C1C=CC2(O[C@H](Cc3ccccc3)[C@@H](Cc4ccccc4)O2)C=C1 UQYRAZQBGUKVIA-NHCUHLMSSA-N SID126718924, SID535692, SID92764460 1115234 Y N, Y 0.257619047619048 0.505238095238095 0.0957142857142857 105 5.233 105 mild 5.233 5.233 5.11046389302403 5.17038231174625 Yes 1.01211084296639 0.0626176882537521 C24H24O5 COc1ccc(C[C@@H]2OC3(O[C@H]2Cc4ccc(OC)cc4)C=CC(=O)C=C3)cc1 MMDQHHLSZSNONR-GOTSBHOMSA-N SID126718926, SID535694, SID92764461 1114153 Y N, Y 0.248532110091743 1.00082568807339 0.0558715596330275 109 5.67310931083443 109 potent 6.468 6.26883408928571 4.62501282272363 4.61237224574742 No 1.35913446601487 1.65646184353829 C23H19NO4 CCOC(=O)c1c(C)n(Cc2ccccc2)c3C(=O)C(=O)c4ccccc4c13 FPJGLEYOEDMWDB-UHFFFAOYSA-N SID537199, SID92764518 1086372 Y N, Y 0.245955056179775 0.98752808988764 0.0324719101123596 89 8.97596538924559 89 ultrapotent 9.069875 8.81639474587912 5.38338945095451 5.34816390625374 No 1.64849000524645 3.46823083962538 C19H17ClN6O4 Cl.[O-][N+](=O)c1cccc2nc3ccccc3c(NCCCn4ccnc4[N+](=O)[O-])c12 XEGWFTABWZJOJE-UHFFFAOYSA-N SID516473, SID92764768 1115227 Y 0.9475 1.01 0.885 16 6.0115 16 6.0115 5.02500082705745 5.0506787028048 Yes 1.1902360759281 0.960821297195199 C46H58N4O14S CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1.OS(=O)(=O)O AQTQHPDCURKLKT-UHFFFAOYSA-N SID92764772 1087185 Y N, Y 0.158148148148148 0.876666666666667 0.0544444444444445 135 5.54914070767196 135 mild 5.91 5.88257547123017 3.75072157433807 3.72787239091952 No 1.57799807889324 2.15470308031065 C16H18Cl2N2O5 Cl.OCCN1CCN(CC1)C2=C(Cl)C(=O)c3c(O)ccc(O)c3C2=O MLAZASGSBVENEK-UHFFFAOYSA-N SID509052, SID92764783 1111748 Y N, Y 0.21952380952381 0.81952380952381 0.0766666666666667 105 5.28657142857143 105 mild 5.28657142857143 5.28657142857143 4.57781121678843 4.66664279681169 No 1.13284252914821 0.619928631759739 C26H31ClN2O2 Cl.CCN(CC)CCC(=O)N1C\C(=C\c2ccccc2)\C(=O)\C(=C/c3ccccc3)\C1 DFOUTCPHUYDKSD-MGDDWPMISA-N SID497284, SID92764793 1102182 Y N, Y 0.257619047619048 0.81952380952381 0.267142857142857 105 6.32185714285714 105 potent 6.32185714285714 6.32185714285714 4.00888257329568 4.0068592622221 Yes 1.57775872051748 2.31499788063504 C28H45BrN2O2 Br.CCN(CC)CC(C)(C)C(=O)\C=C\c1ccc(\C=C\C(=O)C(C)(C)CN(CC)CC)cc1 SWXPHXAJGCVPTH-ZGWGUCJNSA-N SID483541, SID92764806 1109075 Y N, Y 0.229178082191781 0.996301369863014 0.174383561643836 73 9.12684417808219 73 ultrapotent 9.24971428571429 9.09156220238096 4.44498573936989 4.48625758577834 Yes 2.02653593302392 4.60530461660262 C35H57ClN6O5 Cl.CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCc3ccccc3 MRJQTLJSMQOFTP-UHFFFAOYSA-N SID513140, SID92764826 1109934 Y N, Y 0.26 0.992142857142857 0.456428571428572 112 6.29625 112 mild 6.29625 6.29624999999999 4.55563515061481 4.50624276769932 Yes 1.39722831737593 1.79000723230067 C34H47Cl3N6O2 Cl.CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(cc2)C(=O)Nc3cc(CN(C)C)cc(c3)N(CC)CCCl)c1 ONFXWKXZNKTVMR-UHFFFAOYSA-N SID513506, SID92764827 1080263 Y N, Y 0.186470588235294 0.715882352941177 0.0394117647058824 102 4.85848618551587 102 mild 5.078125 4.93127715186403 3.94404440435788 3.96068692831602 No 1.24505603222739 0.970590223548015 C18H19Cl2N3O Cl.CN(C)CCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12 LGAWIZSPXLDUOF-UHFFFAOYSA-N SID517781, SID92764839 1095702 Y N, Y 0.208198198198198 0.541531531531532 0.19018018018018 111 5.55690098133848 111 mild 6.07828571428571 6.0782857142857 4.29856031145993 4.30160436422227 Yes 1.41302760543034 1.77668135006343 C28H26F3N3O4S COc1ccc2c(c1)C(=Cc3ccc(cc3)N(C)C)c4cc(c5ccccc5)[n+](C)n24.[O-]S(=O)(=O)C(F)(F)F JEZUKWCZEZNHEA-UHFFFAOYSA-M SID524066, SID92764854 1090295 Y N, Y 0.190952380952381 0.781428571428572 0.124285714285714 105 5.3636 105 mild 5.60385714285714 5.60385714285714 2.18292589348927 2.13963492732689 Yes 2 2.6190716328688 3.46422221553025 C27H24F3N3O4S CN(C)c1ccc(C=C2c3cc(O)ccc3n4c2cc(c5ccccc5)[n+]4C)cc1.[O-]S(=O)(=O)C(F)(F)F FCWQEEIPUGZKHR-UHFFFAOYSA-N SID524067, SID92764855 1108409 Y N, Y 0.2521875 0.7990625 0.2053125 128 5.83717643229167 128 mild 5.857 5.84817512077296 5.0170177717607 5.00976862354474 Yes 1.16735433514592 0.838406497228218 C28H26F3N3O4S COc1cc(ccc1C=C2c3ccccc3n4c2cc(c5ccccc5)[n+]4C)N(C)C.[O-]S(=O)(=O)C(F)(F)F OTUQBJVZQSQBAC-UHFFFAOYSA-M SID526489, SID92764863 1082646 Y Y 0.164639175257732 1.01 0.0512371134020619 97 5.99953769329897 97 mild 6.061 6.05848848684211 3.96436516883822 3.93927686962797 No 1.5379697054435 2.11921161721414 C27H23ClF3N3O3S CN(C)c1ccc(C=C2c3ccccc3n4c2cc(c5ccc(Cl)cc5)[n+]4C)cc1.[O-]S(=O)(=O)C(F)(F)F RMWROCHUEFCPKJ-UHFFFAOYSA-M 2-(4-chlorophenyl)-4-(4-(dimethylamino)benzylidene)-1-methyl-4H-pyrazolo[1,5-a]indol-1-ium trifluoromethanesulfonate, SID526492, SID92764865 1088776 Y Y 0.164545454545455 1.01 0.0281818181818182 110 5.12656639937683 110 mild 5.785625 5.73517155612245 2.29961757550002 2.2579266026573 No 2 2.5400168231212 3.47724495346515 C22H22F3N3O3S CN(C)c1ccc(C=C2c3ccccc3n4c2cc(C)[n+]4C)cc1.[O-]S(=O)(=O)C(F)(F)F ZDRPSZQLMODADQ-UHFFFAOYSA-M SID529499, SID92764866 1100465 Y N, Y 0.172162162162162 0.631621621621622 0.0910810810810811 111 5.32091196106821 111 mild 5.769375 5.73280509293003 4.09990756579926 4.06594882872113 Yes 1.40995505217245 1.6668562642089 C25H22F3N3O3S CN(C)c1ccc(C=C2c3ccccc3n4c2c5ccccc5[n+]4C)cc1.[O-]S(=O)(=O)C(F)(F)F OTIGWHFQHFVTPR-UHFFFAOYSA-M SID533230, SID92764867 1102061 Y N, Y 0.183553719008264 1.00173553719008 0.0595867768595041 121 6.20389656139315 121 potent 6.3015 6.24988853383458 5.75739285146541 5.76813691148331 No 1.08351944999644 0.481751622351272 C25H26F3N3O3S CN(C)c1ccc(C=C2c3ccccc3n4c2c5CCCCc5[n+]4C)cc1.[O-]S(=O)(=O)C(F)(F)F DOARKRWMRODJNP-UHFFFAOYSA-M SID535641, SID92764869 1082236 N, Y 0.21 0.61 1.01 5 5.78086625 5 5.78086625 2.61997127367211 2.60111694971816 Yes 2.22245533812941 3.17974930028184 C32H45ClN10O7 Cl.CC(C)C[C@@H](CN)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)CNC[C@H](C)NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc3ccccc3)C(=O)O NNVYEMKZFJQUBG-STSMSBAGSA-N SID93576784 1106861 N, Y 0.51 0.76 1.01 8 5.10059765625 8 5.10059765625 3.90093137182352 4.17024344897753 Yes 1.22309350009304 0.930354207272471 C34H46ClN11O7 Cl.CC(C)C[C@@H](CN)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)CNC[C@H](C)NC(=O)c4[nH]cnc4C(=O)N[C@@H](C)C(=O)O OHYOLEOJNVFVFH-GOYYHXMQSA-N SID93576788 1094297 N, Y 0.343333333333333 0.454444444444444 1.01 9 5.11795833333333 9 5.11795833333333 3.28660161635255 3.25610939881464 Yes 1.57180171378655 1.86184893451869 C32H45ClN10O7 Cl.CC(C)C[C@@H](CN)NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc2ccccc2)C(=O)CNC[C@H](C)NC(=O)c3[nH]cnc3C(=O)N[C@@H](C)C(=O)O GDVXOVUDMYEUBL-STSMSBAGSA-N SID93576789 1108400 N, Y 0.646363636363636 0.464545454545455 0.828181818181818 11 5.14321022727273 11 5.14321022727273 2.67068732120089 2.67254552114673 Yes 1.92446122491709 2.470664706126 C32H45ClN10O7 Cl.CC(C)C[C@@H](CNCC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)CN)NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc3ccccc3)C(=O)O YBGHPAHANRKXLO-STSMSBAGSA-N SID93576799 1094848 N, Y 0.343333333333333 0.843333333333333 1.01 6 5.048515625 6 5.048515625 3.06124726498077 2.92514471278102 Yes 1.72590285975979 2.12337091221898 C32H45ClN10O7 Cl.CC(C)C[C@@H](CNCC(=O)[C@H](Cc1ccccc1)NC(=O)c2[nH]cnc2C(=O)N[C@@H](C)CN)NC(=O)c3[nH]cnc3C(=O)N[C@@H](C)C(=O)O DNYNCMJHPFLNAA-STSMSBAGSA-N SID93576802 1104394 N, Y 0.343333333333333 0.454444444444444 0.232222222222222 9 5.00630208333333 9 5.00630208333333 2.50798265559705 2.4544411118601 Yes 2.03969125970975 2.55186097147323 C27H41ClN10O9 Cl.CC(C)C[C@@H](CNCC(=O)[C@H](C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)CN)NC(=O)c2[nH]cnc2C(=O)N[C@@H](CC(=O)O)C(=O)O NOFIAGOODAVKPY-ORGRJDPGSA-N SID93576808 1082401 N, Y 0.41 0.11 1.01 10 5.32777583333333 10 5.32777583333333 3.66161003133869 3.79392985312096 Yes 1.40428949390053 1.53384598021237 C35H51ClN10O7 Cl.CC(C)C[C@@H](CN)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)CNC[C@H](CC(C)C)NC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc3ccccc3)C(=O)O LYJIBFYQHGAFOG-DTHPUEENSA-N SID93576818 1120540 Y 0.51 1.01 0.81 10 7.009546875 10 6.92999305555556 2.58834290968627 2.25465003764212 Yes 3.0736446631881 4.67534301791344 C43H74N2O14 CO[C@@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C/C=C\[C@H](O[C@H]2CC[C@@H]([C@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]3O[C@@H](C)[C@@H](O[C@@H]4C[C@](C)(O)[C@H](O)[C@H](C)O4)[C@H]([C@@H]3O)N(C)C ACTOXUHEUCPTEW-OMMJFCIJSA-N SID11112595 1121186 N, Y 0.295714285714286 0.438571428571429 0.152857142857143 7 5.069765625 7 5.069765625 3.90952466561614 3.92926740669574 Yes 1.29025721597893 1.14049821830426 C25H30N4O10 CC1(C)O[C@@H]2O[C@H]([C@H](O)CO\N=C\3/[C@@H]4CCN5N([C@H]4[C@H](O)[C@H]6O[C@H]36)C(=O)N(C5=O)c7ccccc7)[C@@H](O)[C@@H]2O1 QANQHYNPWQXIGR-XEONRPGESA-N SID26751015 1138023 N, Y 0.61 0.81 0.61 5 6.36793160714286 5 5.38334553571429 6.26950800752122 6.26950800752122 Yes 6.95551131956295 0.858655181436272 -0.88616247180693 C20H17NO3 COc1ccc(NC2=CC(=O)OC(=C2)\C=C\c3ccccc3)cc1 XRJUQZNEJBPKKD-JXMROGBWSA-N (E)-4-[(4-Methoxyphenyl)amino]-6-styryl-2H-pyran-2-one 1138123 N, Y 0.830512820512821 0.804871794871795 0.933076923076923 39 5.15083684371184 39 5.7776319124424 5.30631163330539 5.196 Yes 5.196 1.11193839731378 0.581631912442396 C21H18N2O3S CCn1c2ccncc2c3cc(ccc13)C(=O)c4ccc(cc4)S(=O)(=O)C KVCNCAUKDLMKRX-UHFFFAOYSA-N 5-Ethyl-8-(4-methylsulfonylbenzoyl)-gamma-carboline 1139222 N, Y 0.343333333333333 0.343333333333333 0.176666666666667 6 5.64834126984127 6 5.26142857142857 5.37989764353754 5.38346808774295 Yes 0.977330688261674 -0.122039516314377 C24H23N5O4 COc1ccc(NC(=O)Nc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)cc1 XENAFWVEGOOYMA-UHFFFAOYSA-N 1-(4-(6,7-dimethoxyquinazolin-4-ylamino)phenyl)-3-(4-methoxyphenyl)urea 1139521 N, Y 0.232222222222222 0.398888888888889 0.0377777777777778 36 3.94554045138889 36 5.119125 3.90636432586715 3.66839912446116 No 1.39546565853898 1.45072587553884 C10H11FN2O5 O[C@@H]1CO[C@H](N2C=C(F)C(=NC2=O)O)C(=C)[C@@H]1O UXYOZHSRSIIWTB-FJXKBIBVSA-N exo-1-((2S,4S,5R)-4,5-dihydroxy-3-methylenetetrahydro-2H-pyran-2-yl)-5-fluoro-4-hydroxypyrimidin-2(1H)-one 1140054 N, Y 0.26 0.26 0.51 4 5.97326076406113 4 7.9603875 6.42261317987625 6.8806566957911 Yes 1.15692263862974 1.0797308042089 C24H26N2O2Si CC1(C)[C@H]2CC[C@@]3(C=C(C#N)C(=O)C=C3[C@]2(C)C=C(C#N)C1=O)C#C[Si](C)(C)C VBSYFQNRMXAOPJ-FOVJLYNBSA-N (+)-(4bR,8aS,10aS)-4b,8,8-Trimethyl-3,7-dioxo-10a-((trimethylsilyl)ethynyl)-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 1140057 N, Y 0.26 0.26 0.51 4 4.66673660714286 4 6.12000446428572 4.32576049466789 4.52675301173667 Yes 1.35196341581221 1.59325145254905 C24H19N3O2S CC1(C)C2CC[C@]3(C=C(C#N)C(=O)C=C3[C@@]2(C)C=C(C#N)C1=O)C#Cc4nccs4 GWHGXWDIVHMYDN-GRAGEBPMSA-N (+/-)-(4bS,10aS)-4b,8,8-Trimethyl-3,7-dioxo-10a-(thiazol-2-ylethynyl)-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile 1140262 Y 0.635 1.01 0.885 8 4.32604743303572 8 5.22025 4.78320512347359 4.78320512347359 Yes 5.6156755940384 1.09137071592051 0.43704487652641 C20H11Cl2N3O3 Clc1ccc(C2C3=C(NC(=O)NC3=O)NC4=C2C(=O)c5ccccc45)c(Cl)c1 ZPZNUNFFIQLICK-UHFFFAOYSA-N 5-(2,4-Dichlorophenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]-pyrimidine-2,4,6(3H)-trione 1140266 Y 0.635 1.01 0.885 8 5.207971875 8 5.30372857142857 5.48776119991212 5.48776119991212 Yes 5.89458714170572 0.966464898566195 -0.18403262848355 C22H17N3O5 COc1ccc(cc1OC)C2C3=C(NC(=O)NC3=O)NC4=C2C(=O)c5ccccc45 IRJNFFXALBFQFE-UHFFFAOYSA-N 5-(3,4-Dimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione 1140320 N, Y 0.593333333333333 0.426666666666667 0.593333333333333 12 4.28367261904762 12 4.99497410714286 5.15422347006042 5.20131748158746 Yes 6.21993689684993 0.960328633048251 -0.206343374444604 C22H17N3O3 Cc1ccc(cc1C)C2C3=C(NC(=O)NC3=O)NC4=C2C(=O)c5ccccc45 VCHMRISGIZHYJM-UHFFFAOYSA-N 5-(3,4-Dimethylphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido[2,3-d]-pyrimidine-2,4,6(3H)-trione 1140321 N, Y 0.548461538461539 0.779230769230769 0.548461538461539 13 5.02339283424909 13 5.96484389880952 5.62358818108716 5.97548325951855 Yes 6.60184973571557 0.998219497863695 -0.0106393607090274 C22H15N3O3 Cc1ccc(cc1C)c2c3C(=O)NC(=O)Nc3nc4c5ccccc5C(=O)c24 HRONDXLIYLEYME-UHFFFAOYSA-N 5-(3,4-Dimethylphenyl)-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione 1140327 N, Y 1.01 0.76 1.01 4 4.97158482142857 4 4.97158482142857 4.71023066932309 4.71023066932309 Yes 5.44941563516173 1.05548648685247 0.261354152105479 C21H10F3N3O3 FC(F)(F)c1ccc(cc1)c2c3C(=O)NC(=O)Nc3nc4c5ccccc5C(=O)c24 QJLHGRJJKXXGCA-UHFFFAOYSA-N 5-[4-(Trifluoromethyl)phenyl]-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione 1140328 N, Y 0.635 0.885 0.885 8 5.34188973214286 8 5.46711696428572 5.4629365763549 5.4629365763549 Yes 6.20108831518178 1.00076522724956 0.00418038793081976 C23H19N3O6 COc1ccc(C2C3=C(NC(=O)NC3=O)NC4=C2C(=O)c5ccccc45)c(OC)c1OC YPPDDFHVWYOIDX-UHFFFAOYSA-N 5-(2,3,4-Trimethoxyphenyl)-5,11-dihydro-1H-indeno[2',1':5,6]pyrido-[2,3-d]pyrimidine-2,4,6(3H)-trione 1140337 N, Y 1.01 0.51 1.01 4 5.39967336309524 4 5.39967336309524 4.08160356203592 4.08160356203592 Yes 5.51826629411621 1.32292940287465 1.31806980105932 C20H9BrFN3O3 Fc1ccc(cc1Br)c2c3C(=O)NC(=O)Nc3nc4c5ccccc5C(=O)c24 HDQPDXSHFDUCAW-UHFFFAOYSA-N 5-(3-Bromo-4-fluorophenyl)-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione 1140343 N, Y 1.01 0.26 1.01 4 5.6574375 4 5.6574375 3.59302391496019 3.59302391496019 Yes 5.3840536196536 1.57456160434788 2.06441358503981 C21H10F3N3O4 FC(F)(F)Oc1ccc(cc1)c2c3C(=O)NC(=O)Nc3nc4c5ccccc5C(=O)c24 WMRMWJYZLYJCFC-UHFFFAOYSA-N 5-[4-(Trifluoromethoxy)phenyl]-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4,6(3H)-trione 1140401 Y 1.01 1.01 1.01 5 6.62311416666667 5 6.08319166666667 4.79118008219477 4.79118008219477 Yes 1.26966458415398 1.2920115844719 C32H46O7 CCOC1=C[C@@H]2C(=CC[C@H]3[C@]4(C)C[C@@H](O)[C@H]([C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@@]4(C)CC(=O)[C@@]23C)C(C)(C)C1=O SHKKBONCNQVZMO-DCZBBHSFSA-N (8S,9R,10R,13R,14S,16R,17R)-17-((R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-ethoxy-16-hydroxy-4,4,9,13,14-pentamethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(4H)-dione 1140405 N, Y 1.01 0.176666666666667 1.01 6 6.60676458333333 6 5.98550625 3.32047339125902 3.32047339125902 Yes 1.80260629877551 2.66503285874098 C30H44O7 CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ALPSEMFPAVSKJO-DJMAWCNKSA-N (3S,8S,9R,10R,13R,14S,16R,17R)-17-((R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,4,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,11(9H,10H)-dione 1140406 Y 1.01 1.01 1.01 6 5.41760639880952 6 6.42300669642858 4.75277558604729 4.75277558604729 Yes 1.35142225424751 1.67023111038129 C31H44O7 COC1=C[C@@H]2C(=CC[C@H]3[C@]4(C)C[C@@H](O)[C@H]([C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@@]4(C)CC(=O)[C@@]23C)C(C)(C)C1=O JAOBEHLRVRDWOY-UYEPEHELSA-N (8S,9R,10R,13R,14S,16R,17R)-17-((R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-16-hydroxy-2-methoxy-4,4,9,13,14-pentamethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(4H)-dione 1140407 Y 1.01 1.01 1.01 6 5.88671875 6 5.9676875 5.20116326083807 5.20116326083807 Yes 1.14737553903248 0.766524239161931 C31H46O7 COC1=C[C@@H]2C(=CC[C@H]3[C@]4(C)C[C@@H](O)[C@H]([C@@](C)(O)C(=O)CCC(C)(C)O)[C@@]4(C)CC(=O)[C@@]23C)C(C)(C)C1=O FTFHQQZKFOVOQF-XAZBHXRKSA-N (8S,9R,10R,13R,14S,16R,17R)-17-((R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-16-hydroxy-2-methoxy-4,4,9,13,14-pentamethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(4H)-dione 1140414 Y 1.01 1.01 1.01 2 7.4303125 2 7.4303125 6.47351574171935 6.47351574171935 Yes 1.14780171956862 0.95679675828065 C33H36O8 CC(=CCc1c2OC(C)(C)C=Cc2c(O)c3C(=O)C4=C[C@@H]5C[C@H]6C(C)(C)O[C@@](C\C=C(\C)/C(=O)O)(C5=O)[C@@]46Oc13)C COVMVPHACFXMAX-OYNOKLRGSA-N (-)-morellic acid 1140420 N, Y 0.635 0.51 0.76 8 5.38273720238095 8 5.38273720238095 4.07538025716823 4.07538025716823 Yes 1.32079385547231 1.30735694521272 C37H47BrN4O6 CC[C@@H]1NC(=O)[C@@H](C)C\C(=C\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O)c4ccc(O)cc4)\C WZBSTYSFQCNXMX-RDHKBRSVSA-N jasplakinolide D JASPLAKINOLIDE D 1140421 Y 0.635 1.01 0.76 8 6.36500892857143 8 6.36500892857143 3.32602083333333 3.32602083333333 Yes 1.91370085983269 3.0389880952381 C35H43BrN4O6 C[C@H]1C[C@@H](C)\C=C(/C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 MCCCWOHEVPWUGJ-PKWVKXEBSA-N jasplakinolide M JASPLAKINOLIDE M 1140422 N, Y 0.635 0.51 0.76 8 6.36653125 8 6.36653125 4.09039650375907 4.09039650375907 Yes 1.55645821722886 2.27613474624093 C36H46N4O6 C[C@H]1C[C@@H](C)\C=C(/C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 PWHMXYJBGYEDHW-RWGHOPJMSA-N jasplakinolide Q JASPLAKINOLIDE Q 1140424 N, Y 0.51 0.581428571428571 0.51 14 6.108 14 6.108 2.08393803823722 2.08393803823722 Yes 2 2.93098925588339 4.02406196176278 C36H47BrN4O7 C[C@H](O)C[C@@H](C)\C=C(/C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)c3ccc(O)cc3 PPXQSUWEWPAOGM-DHKPLNAMSA-N (+)-Jasplakinolide Z1, jasplakinolide Z1 JASPLAKINOLIDE Z1 1140428 N, Y 0.61 0.61 0.743333333333333 15 5.95871875 15 5.95871875 2.36685450862502 2.36685450862502 Yes 2.51756866688929 3.59186424137498 C36H45BrN4O7 C[C@H]1C[C@@H](C)\C=C(/C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)c(O)c4 JQNJHYUNCXNUET-PTLFGHRPSA-N (+)-Jasplakinolide V 1140430 N, Y 0.232222222222222 0.787777777777778 0.343333333333333 9 5.44787053571428 9 5.44787053571428 2.04074074074074 2.04074074074074 Yes 2 2.66955543492351 3.40712979497354 C36H45BrN4O8 C[C@@H](C[C@@H](C)\C=C(/C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1c(Br)[nH]c2ccccc12)C(=O)N)OC(=O)CC(=O)c3ccc(O)c(O)c3 WLNVNURVJRCGBS-DPFRTYBKSA-N (+)-Jasplakinolide Z5 1140653 N, Y 0.76 0.76 0.51 4 3.41393660714286 4 5.73837142857143 4.71431362421178 5.0294972822325 Yes 4.80700999855466 1.14094334017102 0.70887414633893 C21H14F2N6O3S Cc1onc(n1)c2cnc3ccc(cn23)c4cncc(NS(=O)(=O)c5cc(F)cc(F)c5)c4 QMZKKMJRFUVRPG-UHFFFAOYSA-N 3,5-Difluoro-N-(5-(3-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]-pyridin-6-yl)pyridin-3-yl)benzenesulfonamide 1140684 Y 1.01 1.01 1.01 2 4.697125 2 5.48475 4.74295586618769 4.74295586618769 Yes 1.15639912213827 0.74179413381231 C27H42O5S C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5)SCCOCCO INSNYGRUXXHAMP-JDCBOAFFSA-N 4-(Digitoxigenin-3-ylthio)diethylene glycol 1140997 N, Y 1.01 0.343333333333333 0.343333333333333 3 4.88520833333333 3 4.95328125 5.01040208395866 5.01040208395866 Yes 0.988599550894021 -0.0571208339586597 C27H38O7 CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@H]3OC(C)(C)O[C@@H]4[C@H]5[C@H](C[C@@H]2[C@@]34C(=O)C5=C)OC(=O)C ZOHYLALNHFKRQH-BTYPCQLCSA-N 12o,18o-diacetylrabdokunmin C 7o,14o-acetonide 1141278 N, Y 0.26 0.26 0.26 8 5.43762194940476 8 4.98431721230159 4.7263385351807 4.7263385351807 Yes 1.05458319906638 0.257978677120889 C23H23NO6S COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4 MSXAVBHDNCSZCJ-NHCUHLMSSA-N (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(thiophen-2-yl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one 1141279 N, Y 1.01 0.51 1.01 2 7.29263928571429 2 7.29263928571429 4.27036506422231 4.27036506422231 Yes 1.70773205007998 3.02227422149198 C23H23NO6S COc1ccc(cc1O)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccsc4 APRRZYDVYNDCKW-NHCUHLMSSA-N (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-(thiophen-3-yl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one 1141280 Y 1.01 1.01 1.01 2 5.039078125 2 5.039078125 5.79791800025317 5.79791800025317 Yes 0.869118556830222 -0.75883987525317 C23H24N2O5S COc1ccc(cc1N)[C@@H]2[C@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4 WWOOEKNBXIZRIV-NHCUHLMSSA-N (3R,4S)-4-(3-amino-4-methoxyphenyl)-3-(thiophen-2-yl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one 1141401 N, Y 0.928918918918919 0.874864864864865 0.847837837837838 37 5.17152847490347 37 5.77068116359447 5.02729049919031 5.62753203852788 Yes 5.62753203852788 1.02543728300195 0.14314912506659 C21H17FN2O3 COc1cc(ccc1F)C2C3=C(COC3=O)Nc4ccc5cc(C)[nH]c5c24 VZKIXXIVOJNOIS-UHFFFAOYSA-N 10-(4-Fluoro-3-methoxyphenyl)-2-methyl-6,7,9,10-tetrahydro-1H-furo[3,4-b]pyrrolo[2,3-f]quinolin-9-one 1141721 N, Y 0.61 0.41 0.21 10 5.73244821428572 10 5.73244821428571 3.76537197347726 3.76537197347726 Yes 5.62777777777778 1.52241219583729 1.96707624080845 C24H24N6O2 Cc1cc(ccc1n2cnnn2)N(C(C(=O)NC3CCCC3)c4ccccc4)C(=O)C#C KIJWMNGYJJJHAB-UHFFFAOYSA-N N-[2-(Cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(1H-tetraazol-1-yl)phenyl]Propynamide 1142558 Y 1.01 1.01 0.867142857142857 7 7.49378125 7 7.49378125 7.57803772274484 7.57803772274484 Yes 5 0.988881492039562 -0.0842564727448414 C47H70O15 COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3CO[C@@H](O[C@H]4CC([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@]67C)[C@H]45)[C@H](OC(=O)C)[C@H]3O CBWDIPYSLMYCML-BKGYXVJYSA-N (2S,3R,4S,5R)-2-((3S,4S,5R,6S)-5-acetoxy-4-hydroxy-6-((3S,5S,8R,9S,10S,13R,14S,15S)-3-hydroxy-17-((2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-15-yloxy)tetrahydro-2H-pyran-3-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate 1142559 Y 1.01 1.01 0.867142857142857 7 7.49378125 7 7.49378125 7.57803772274484 7.57803772274484 Yes 5 0.988881492039562 -0.0842564727448414 C47H70O15 COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4CC([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@]67C)[C@H]45)[C@@H]3OC(=O)C JUAKKOAFAATFKW-BKGYXVJYSA-N (2S,3R,4S,5R)-2-((2S,3R,4S,5S)-3-acetoxy-5-hydroxy-2-((3S,5S,8R,9S,10S,13R,14S,15S)-3-hydroxy-17-((2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-15-yloxy)tetrahydro-2H-pyran-4-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate 1142560 Y 1.01 1.01 0.867142857142857 7 5.40317410714286 7 5.40317410714286 4.89097222222222 4.89097222222222 Yes 5 1.10472394069086 0.51220188492064 C39H66O13 C[C@@H](CO)CCC(=O)[C@@H](C)C1C[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C QLZQVINBPUTZMB-JDPGQWNWSA-N (2S,6R)-2-((3S,5S,8R,9S,10S,13R,14S,15R)-15-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-7-hydroxy-6-methylheptan-3-one 1142561 Y 1.01 1.01 0.867142857142857 7 5.40317410714286 7 5.40317410714286 4.89097222222222 4.89097222222222 Yes 5 1.10472394069086 0.51220188492064 C39H66O13 C[C@@H](CO)CCC(=O)[C@@H](C)C1C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C QLZQVINBPUTZMB-FZYNHQIESA-N (2S,6R)-2-((3S,5S,8R,9S,10S,13R,14S,15R)-15-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-7-hydroxy-6-methylheptan-3-one 1142562 Y 1.01 1.01 0.867142857142857 7 7.49378125 7 7.49378125 7.57803772274484 7.57803772274484 Yes 5 0.988881492039562 -0.0842564727448414 C47H70O15 COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3CO[C@@H](O[C@@H]4CC([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@]67C)[C@H]45)[C@H](OC(=O)C)[C@H]3O CBWDIPYSLMYCML-MMCZGOIRSA-N (2S,3R,4S,5R)-2-((3S,4S,5R,6S)-5-acetoxy-4-hydroxy-6-((3S,5S,8R,9S,10S,13R,14S,15R)-3-hydroxy-17-((2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-15-yloxy)tetrahydro-2H-pyran-3-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate 1142563 Y 1.01 1.01 0.867142857142857 7 7.49378125 7 7.49378125 7.50576167267493 7.50576167267493 Yes 6.49428571428571 0.998403836519544 -0.0119804226749309 C47H70O15 COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@@H]4CC([C@H](C)C(=O)CC[C@@H](C)CO)[C@@]5(C)CC[C@H]6[C@@H](CC[C@H]7C[C@@H](O)CC[C@]67C)[C@H]45)[C@@H]3OC(=O)C JUAKKOAFAATFKW-QMXPOSQGSA-N (2S,3R,4S,5R)-2-((2S,3R,4S,5S)-3-acetoxy-5-hydroxy-2-((3S,5S,8R,9S,10S,13R,14S,15R)-3-hydroxy-17-((2S,6R)-7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-15-yloxy)tetrahydro-2H-pyran-4-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate 1142564 Y 1.01 1.01 0.676666666666667 3 7.406875 3 7.406875 7.51701263415044 7.51701263415044 Yes 7.09666666666667 0.98534821750198 -0.11013763415044 C47H70O15 COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CCC7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)[C@@H]3OC(=O)C XMYOPNHQHMILMA-DQNNWIHSSA-N (2S,3R,4S,5R)-2-((2S,3R,4S,5S)-3-acetoxy-2-((3S,8S,9S,10S,14S,16S,17R)-3,17-dihydroxy-10-methyl-17-((S)-6-methyl-3-oxoheptan-2-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yloxy)-5-hydroxytetrahydro-2H-pyran-4-yloxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl 4-methoxybenzoate 1143258 Y 1.01 1.01 0.724285714285714 7 5.96110714285714 7 5.96110714285714 7.71499586963196 7.71499586963196 Yes 0.772664981756045 -1.75388872677482 C44H53F2NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](CC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CF)c6ccc(F)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C RBTPMTXIIZKBCN-OGRXABAESA-N N-De-t-butoxycarbonyl-N-[2-(1-fluoro-2-methyl)propyloxycarbonyl]-3'-dephenyl-3'-(4-fluorophenyl)docetaxel 1143259 Y 1.01 1.01 0.724285714285714 7 5.96110714285714 7 5.96110714285714 6.92598277191673 6.92598277191673 Yes 0.860687549935593 -0.96487562905959 C44H52F3NO13 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](CC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C(F)F)c6ccc(F)cc6)C(=C([C@@H](O)C3=O)C5(C)C)C GPHKVLOXWYVLKM-JDSOANLESA-N N-De-t-butoxycarbonyl-N-[2-(1,1-difluoro-2-methyl)propyloxycarbonyl]-3'-dephenyl-3'-(4-fluorophenyl)docetaxel 1143682 Y 0.41 1.01 0.41 5 5.06525 5 5.06525 4.9280008648033 4.9280008648033 Yes 5.79441608066441 1.02785087481964 0.1372491351967 C19H21NO8S COc1cc(OC)c(\C=C\S(=O)(=O)Cc2ccc(OC)c(c2)[N+](=O)[O-])c(OC)c1 XGRXGRFTLPXXAZ-BQYQJAHWSA-N (E)-1,3,5-trimethoxy-2-(2-(4-methoxy-3-nitrobenzylsulfonyl)vinyl)benzene, (E)-2',4',6'-Trimethoxystyryl-4-methoxy-3-nitrobenzylsulfone 1143690 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.69358928571429 3 5.69358928571429 5.47159908523322 5.47159908523322 Yes 6.45711855923846 1.04057135711572 0.22199020048107 C21H25NO7S COc1cc(OC)c(\C=C\S(=O)(=O)Cc2ccc(OC)c(NC(=O)C)c2)c(OC)c1 OVNYJIQDWASLKB-CMDGGOBGSA-N (E)-N-(2-methoxy-5-((2,4,6-trimethoxystyrylsulfonyl)methyl)phenyl)acetamide 1143716 Y 1.01 1.01 1.01 2 7.948625 2 7.948625 5.92113786523037 5.92113786523037 Yes 1.34241512035639 2.02748713476963 C20H24O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@H]5CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@@]2(C)O SQPNMUPMTZGKJC-ROEOZTKYSA-N (1S,2S,4S,5S,7S,8S,9R,11S,13R)-8-hydroxy-8-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one 1143718 N, Y 1.01 0.51 1.01 2 5.25144047619048 2 5.25144047619048 3.81578272184456 3.81578272184456 Yes 1.37624200825877 1.43565775434592 C20H22O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@H]5CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]28CO8 GWQAVERIIYFZNG-ROEOZTKYSA-N 14-epoxytriptolid 1143914 Y 1.01 1.01 0.867142857142857 7 5.40317410714286 7 5.40317410714286 4.89097222222222 4.89097222222222 Yes 5 1.10472394069086 0.51220188492064 C39H66O13 C[C@@H](CO)CCC(=O)[C@@H](C)C1C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C QLZQVINBPUTZMB-LTPIJUOOSA-N (2S,6R)-2-((3S,5S,8R,9S,10S,13R,14S,15S)-15-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-7-hydroxy-6-methylheptan-3-one 1143915 Y 1.01 1.01 0.867142857142857 7 5.40317410714286 7 5.40317410714286 4.89097222222222 4.89097222222222 Yes 5 1.10472394069086 0.51220188492064 C39H66O13 C[C@@H](CO)CCC(=O)[C@@H](C)C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C QLZQVINBPUTZMB-ZGLJDMERSA-N (2S,6R)-2-((3S,5S,8R,9S,10S,13R,14S,15S)-15-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-3-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-7-hydroxy-6-methylheptan-3-one 1144410 N, Y 0.232222222222222 0.454444444444444 0.232222222222222 9 6.22399652777778 9 6.22399652777778 5.44515752481827 5.44515752481827 Yes 1.14303332812865 0.778839002959508 C32H44O6 C[C@@H](O)C[C@@H]1C[C@@]23OC(=O)C(=C2O)C(=O)[C@@]4(C)[C@@H]5CC[C@H](C)C[C@H]5C=C[C@H]4[C@H](C)\C=C\C[C@]3(C)C=C1CO IQLRDTYLDFKBLR-KJURRLFSSA-N Maklamicin MAKLAMICIN 1145198 N, Y 0.0626315789473684 0.51 0.0363157894736842 38 6.76341654866538 38 6.72674011767021 5.15808109225178 4.72677160915581 No 1.42311511405384 1.9999685085144 C62H84N14O6 CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](c3ccccc3)c4cn(CCCCc5ccc(CCCCn6cc(nn6)[C@@H](NC(=O)[C@@H]7CC[C@@H]8CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N78)c9ccccc9)cc5)nn4 LGYDZXNSSLRFJS-IOQQVAQYSA-N (S,3S,3'S,6S,6'S,10aS,10a'S)-N,N'-((1S,1'S)-(1,1'-(4,4'-(1,4-phenylene)bis(butane-4,1-diyl))bis(1H-1,2,3-triazole-4,1-diyl))bis(phenylmethylene))bis(6-((S)-2-(methylamino)propanamido)-5-oxodecahydropyrrolo[1,2-a]azocine-3-carboxamide) 1145376 N, Y 0.21 0.21 0.21 5 5.86729464285714 5 6.06036830357143 4.80888007640796 5.09389966845796 Yes 1.18973059895505 0.96646863511347 C23H23F3N8O3 Cn1nc(C(=O)N)c2CCc3cnc(Nc4cc(NC(=O)[C@@H]5CCCN5)ccc4OC(F)(F)F)nc3c12 YRUKXDLUMKDTLG-AWEZNQCLSA-N (S)-1-methyl-8-(5-(pyrrolidine-2-carboxamido)-2-(trifluoromethoxy)phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide 1145379 N, Y 0.21 0.61 0.21 5 4.60279136904762 5 4.95036160714286 5.36860776084071 5.27438354370333 Yes 0.938566861155311 -0.324021936560472 C26H32F3N9O2 CN1CCN(CCCNc2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)N)c2)CC1 YMKBQPSSBXLIRY-UHFFFAOYSA-N 1-methyl-8-(5-(3-(4-methylpiperazin-1-yl)propylamino)-2-(trifluoromethoxy)phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide 1145380 N, Y 0.21 0.41 0.21 5 5.28061651785714 5 5.49992689732143 4.95930539829183 4.99479166666667 Yes 1.10113239237301 0.505135230654758 C24H27F3N8O3 CN1CCN([C@@H](CO)C1)c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)N)c2 VCZOROQVTTWAJY-OAHLLOKOSA-N (R)-8-(5-(2-(hydroxymethyl)-4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenylamino)-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide 1145382 N, Y 0.21 0.21 0.21 5 5.46068214285714 5 5.65162611607143 4.596915322057 4.51410087917408 Yes 1.25199375630823 1.13752523689735 C25H27F3N8O3 CN1CCC(CC1)C(=O)Nc2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(C)c5c4n3)C(=O)N)c2 KMZDOKNRRSNTSW-UHFFFAOYSA-N 1-methyl-8-(5-(1-methylpiperidine-4-carboxamido)-2-(trifluoromethoxy)phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide 1145384 N, Y 0.41 0.41 0.21 5 5.26814172619048 5 5.42028783482143 4.87288555951413 4.81421158230133 Yes 1.12589314826715 0.606076252520097 C29H35F3N8O4 CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(CCOC6CCOCC6)c5c4n3)C(=O)N)c2 UPPBHPLFAHWJFR-UHFFFAOYSA-N 8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenylamino)-1-(2-(tetrahydro-2H-pyran-4-yloxy)ethyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide 1145385 N, Y 0.21 0.41 0.21 5 4.86826151785714 5 5.20688158482143 4.48742425765725 4.2553580017913 Yes 1.22360600039517 0.951523583030127 C25H30F3N9O2 CN1CCN(CC1)c2ccc(OC(F)(F)F)c(Nc3ncc4CCc5c(nn(CCCN)c5c4n3)C(=O)N)c2 YALDCBLTYPJUTR-UHFFFAOYSA-N 1-(3-aminopropyl)-8-(5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide 1145992 Y 0.676666666666667 1.01 1.01 3 6.79956291836129 3 6.48336973341383 5.93420268839175 5.28542860180529 Yes 1.22664976142131 1.19794113160854 C57H89NO16 CC[C@@H]1CC[C@H]2C[C@H](OC)\C(=C\C=C\C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)\C(=C\[C@@H](C)C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]1(O)O2)[C@H](C)C[C@@H]4CC[C@@H](OC(=O)C(C)(CO)CO)[C@@H](C4)OC)\C)\C OIJPELYRUDTHNL-ZIZREECXSA-N homotemsirolimus A HOMOTEMSIROLIMUS A 1145993 N, Y 0.676666666666667 0.676666666666667 1.01 3 6.46268637609533 3 6.08168818579477 5.68267876847918 4.90019534365726 Yes 1.24111137603255 1.18149284213751 C57H89NO16 CC[C@H]1C[C@@H](C)C(=O)[C@H](OC)[C@H](O)\C(=C\[C@@H](C)C(=O)C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3(O)O[C@@H](CC[C@H]3C)C[C@H](OC)\C(=C\C=C\C=C\1)\C)[C@H](C)C[C@@H]4CC[C@@H](OC(=O)C(C)(CO)CO)[C@@H](C4)OC)\C XDJOFARUBVHYGE-LELSXQNASA-N homotemsirolimus B HOMOTEMSIROLIMUS B 1145994 N, Y 0.676666666666667 0.676666666666667 1.01 3 6.80008771994859 3 6.48415693579478 6.07144924244958 5.76484661696848 Yes 1.12477527445553 0.719310318826295 C57H89NO16 CC[C@@H]1\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC1=O)[C@H](C)C[C@@H]4CC[C@@H](OC(=O)C(C)(CO)CO)[C@@H](C4)OC)OC OZMZZJHYZQVAQQ-IFICCMBESA-N homotemsirolimus C HOMOTEMSIROLIMUS C 1146026 N, Y 0.985609756097561 0.0831707317073171 0.034390243902439 41 5.92623170731707 41 6.00821875 4.37828568089199 4.43668165262418 No 1.35421452797865 1.57153709737582 C41H53F2N4O11P C[C@H](CCC(=O)N)NC(=O)[C@@H]1Cc2cccc3CC[C@H](NC(=O)\C=C(/C)\c4ccc(cc4)C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)C(=O)N1c23 FPJJYMKTWVMUCU-GCFVZNOFSA-N (((4-((E)-4-((3S,6S)-6-((R)-5-amino-5-oxopentan-2-ylcarbamoyl)-4-oxo-1,2,3,4,6,7-hexahydroazepino[3,2,1-hi]indol-3-ylamino)-4-oxobut-2-en-2-yl)phenyl)difluoromethyl)phosphoryl)bis(oxy)bis(methylene)bis(2,2-dimethylpropanoate) 1146361 N, Y 0.621111111111111 0.287777777777778 0.565555555555556 18 5.4904 18 5.4904 4.52805425943678 4.52805425943678 Yes 4.1249387366083 1.2125296397581 0.962345740563221 C14H16Cl6NO7P ClC(Cl)(Cl)COP(=O)(OCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O)OCC(Cl)(Cl)Cl UAMCWQRUTREYSU-YNFQOJQRSA-N Phosphoric acid 2-((1S,2R,6S,7R)-3,5-dioxo-10-oxa-4-aza-tricyclo[5.2.1.0*2,6*]dec-4-yl)-ethyl ester bis-(2,2,2-trichloro-ethyl)ester, Phosphoric acid-2-((1S,2R,6S,7R)-3,5-dioxo-10-oxa-4-aza-tricyclo[5.2.1.0*2,6*]dec-4-yl)-ethyl ester bis-(2,2,2-trichloro-ethyl)ester 1146617 Y 1.01 1.01 1.01 2 6.9224875 2 6.9224875 6.81375598206723 6.81375598206723 Yes 1.0159576477671 0.10873151793277 C23H22O9 COc1cc(cc(OC)c1OC(=O)C)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 FPGSRCHTAOFUND-MGNXDGSBSA-N 4-acetyl-4-demethyl-podophyllotoxin 1146621 Y 1.01 1.01 1.01 2 5.732 2 5.732 3.774999892785 3.774999892785 Yes 1.51841063915136 1.957000107215 C27H30O13 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c5cc6OCOc6cc25 FOVRGQUEGRCWPD-BRLGUANISA-N 4-demethyl-epipodophyllotoxin-7'-O-beta-D-glucopyranoside 1146623 N, Y 1.01 0.51 1.01 2 5.618078125 2 5.618078125 4.50827659609024 4.50827659609024 Yes 1.24616979576458 1.10980152890976 C27H30O12 COc1cc(cc(OC)c1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35 QMXNRLBPHJPLKV-QNRBAVQLSA-N 4-demethyl-deoxypodophyllotoxin-4-O-beta-D-glucopyranoside 1146655 N, Y 0.61 0.81 0.21 5 4.85219625 5 5.083625 4.3990831430392 5.20500006145062 Yes 0.976681064357799 -0.12137506145062 C28H37N5O4 C[C@H]1CCN(CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N1)c4)C(=O)CNC(=O)C QLEIIRKTWKTGEP-INIZCTEOSA-N (16S)-13-(2-acetamidoacetyl)-5,5,9,16-tetramethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1146656 N, Y 0.61 0.81 0.21 5 7.32734196428572 5 7.27674776785714 5.22479792646483 5.63432940441735 Yes 1.2915020130261 1.64241836343979 C28H39N5O3 C[C@H]1CCN(CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N1)c4)C(=O)CN(C)C YJVDCTGLGPKKKY-KRWDZBQOSA-N (16S)-13-[2-(dimethylamino)acetyl]-5,5,9,16-tetramethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1146659 N, Y 0.61 0.21 0.21 5 6.71386875 5 6.50990625 4.29692243336567 4.11273364634337 Yes 1.58286599857687 2.39717260365663 C28H39N5O3 C[C@@H]1CNc2cc(ccc2C(=O)N)n3c(CCCN1C(=O)CN(C)C)c(C)c4C(=O)CC(C)(C)Cc34 XOOICAGLQDMDTC-QGZVFWFLSA-N (15R)-14-[2-(dimethylamino)acetyl]-5,5,9,15-tetramethyl-7-oxo-2,14,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1146666 Y 0.61 1.01 0.21 5 6.12288571428571 5 6.12091183035714 5.30779966293845 5.46250867528266 Yes 1.12053127861448 0.658403155074483 C28H39N5O3 C[C@H]1CCN(CCN(C)C)C(=O)Cc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N1)c4 IOVFHJJZNHIUOM-KRWDZBQOSA-N (16S)-13-[2-(dimethylamino)ethyl]-5,5,9,16-tetramethyl-7,12-dioxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1146668 N, Y 0.451176470588235 0.51 0.0982352941176471 34 5.18505908613445 34 4.94475 4.495768026708 4.46433106101618 Yes 1.10761274923784 0.480418938983821 C24H30N4O3 C[C@@H]1Nc2cc(ccc2C(=O)N)n3c(CCCNC1=O)c(C)c4C(=O)CC(C)(C)Cc34 SRLFTYLZJAKYNU-AWEZNQCLSA-N (16S)-5,5,9,16-tetramethyl-7,15-dioxo-2,14,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1147921 N, Y 1.01 0.41 1.01 5 6.36004464285714 5 6.36004464285714 7.1230942277175 7.1230942277175 Yes 7.948 0.89287666841593 -0.76304958486036 C47H70O14 COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@H]4[C@H](C)CCC[C@@H](C)CO)[C@@H]3OC(=O)C VYZQMRZKQBOJLQ-MJYFYNMJSA-N (25R)-3beta,16beta,26-trihydroxycholest-5-ene 16-O-(2-O-p-methoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranoside 1147923 Y 1.01 1.01 1.01 5 6.0420625 5 6.0420625 5.86412341860165 5.86412341860165 Yes 6.862 1.03034367947201 0.17793908139835 C47H70O15 COc1ccc(cc1)C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3[C@@H](O)CO[C@@H](O[C@H]4C=C5C[C@@H](O)CC[C@]5(C)[C@H]6CC[C@@]7(C)[C@@H](C[C@H](O)[C@@H]7[C@H](C)CCC[C@@H](C)CO)[C@H]46)[C@@H]3OC(=O)C HAKHDZSSSPGBFB-MPAORWIRSA-N (25R)-3beta,7beta,16beta,26-tetrahydroxycholest-5-ene-7-O-(2-O-p-methoxybenzoyl-beta-D-xylopyranosyl)-(1->3)-2-O-acetyl-alpha-L-arabinopyranoside 1148287 N, Y 0.804117647058824 0.480588235294118 0.715882352941177 34 4.64919086134454 34 5.31233321428571 4.75975716879898 4.558 Yes 1.16549653670156 0.754333214285714 C19H32O4 CC[C@@H]1C=CC(=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[C@@H](C)C\C=C\C XIHGDBYGUWEHCV-FSEPSNHWSA-N Pironetin, pironetin PIRONETIN 1149421 Y 0.676666666666667 1.01 0.676666666666667 3 5.66615438988095 3 5.66615438988095 4.94956135111476 4.94956135111476 Yes 6.74333333333333 1.14477910019335 0.716593038766189 C28H30N2O5 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c(C5CCCCC5)c6cc(OC)ccc6nc34)C2=O HIXDUTDWWFEXTF-UHFFFAOYSA-N rac-7-Cyclohexyl-10-methoxyhomocamptothecin 1149424 Y 0.676666666666667 1.01 0.676666666666667 3 7.42771944444445 3 7.42771944444445 5.22305789604746 5.22305789604746 Yes 7.17333333333333 1.42210168684237 2.20466154839699 C29H30N2O6 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(OC)cc5c4C(=O)C6CCCCC6)C2=O BHFJJOIZBOUPLA-UHFFFAOYSA-N rac-7-Cyclohexylcabonyl-10-methoxyhomocamptothecin 1149431 N, Y 0.51 0.51 0.76 4 6.442921875 4 6.4441875 6.20797545264394 6.4595 Yes 5.89 0.997629460484558 -0.0153125000000003 C27H22N2O6S CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(OC)cc5c4C(=O)c6cccs6)C2=O XDASJFKUERVPIZ-UHFFFAOYSA-N rac-7-(2-Thenoyl)-10-methoxyhomocamptothecin 1149433 Y 0.676666666666667 1.01 0.676666666666667 3 6 3 6 4.52024113871995 4.52024113871995 Yes 5.79333333333333 1.32736281447567 1.47975886128005 C29H23ClN2O6 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(OC)cc5c4C(=O)c6ccc(Cl)cc6)C2=O RCLQOJKCVLAANU-UHFFFAOYSA-N rac-7-(4-Chlorbenzoyl)-10-methoxyhomocamptothecin 1149434 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.9983125 3 5.9983125 5.56836479893842 5.56836479893842 Yes 4.93 1.07721255998593 0.42994770106158 C29H23FN2O6 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(OC)cc5c4C(=O)c6ccc(F)cc6)C2=O KVCLFZXWKIZPFW-UHFFFAOYSA-N rac-7-(4-Fluorobenzoyl)-10-methoxyhomocamptothecin 1149435 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.9983125 3 5.9983125 5.73215180019945 5.73215180019945 Yes 5.23333333333333 1.04643294683705 0.26616069980055 C30H26N2O6 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(OC)cc5c4C(=O)c6ccc(C)cc6)C2=O RTQGIFUREOZIFV-UHFFFAOYSA-N rac-7-(4-Toluyl)-10-methoxyhomocamptothecin 1149437 Y 0.676666666666667 1.01 0.676666666666667 3 5.9983125 3 5.9983125 5.45537036410983 5.45537036410983 Yes 5.16666666666667 1.09952434017351 0.54294213589017 C30H26N2O7 CCC1(O)CC(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(OC)cc5c4C(=O)c6ccc(OC)cc6)C2=O GFCNJCQTQZDZLO-UHFFFAOYSA-N rac-7-(4-Methoxylbenzoyl)-10-methoxyhomocamptothecin 1149564 N, Y 0.343333333333333 0.843333333333333 0.51 6 5.15190401785714 6 5.15190401785715 4.72575548877877 4.72575548877877 Yes 6.28833333333333 1.09017574652143 0.426148529078375 C25H25N3O7 CCc1cn(nn1)[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)c5cc6OCOc6cc25 ZPULXJOUYVMUSV-AZIXLERZSA-N 4'-O-Demethyl-4beta-[(4-ethyl)-1,2,3-triazol-1-yl]-4-desoxypodophyllotoxin 1149768 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.92149603174603 3 5.92149603174603 5.53346503196438 5.53346503196438 Yes 5.37359362911487 1.07012441526967 0.38803099978165 C37H59BrN4O8 CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C WWYBIFCBAWCPFI-AVCHBABLSA-N Veraguamide A, veraguamide A VERAGUAMIDE A 1149769 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.35028125 3 6.35028125 5.03286387565639 5.03286387565639 Yes 4.76333333333333 1.2617629657571 1.31741737434361 C36H57BrN4O8 CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C UQYHDSHIIDYSSP-PYYGQVSISA-N Veraguamide B, veraguamide B VERAGUAMIDE B 1149770 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 6.15627777777778 3 6.15627777777778 5.60318118150514 5.60318118150514 Yes 5.15 1.0987111746624 0.55309659627264 C37H60N4O8 CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C DOTFUBBQWCBCSH-AVCHBABLSA-N Veraguamide C VERAGUAMIDE C 1150139 Y 1.01 1.01 1.01 2 6.137875 2 6.137875 6.45075982583028 6.45075982583028 Yes 0.951496438516061 -0.31288482583028 C40H58N4O8 CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)OC(=O)[C@H](C(C)C)N(C)C1=O DIXVUYUBAUWGGM-GRSBAPKZSA-N Veraguamide F VERAGUAMIDE F 1150140 Y 1.01 1.01 1.01 2 5.06195416666667 2 5.06195416666667 5.93208334253639 5.93208334253639 Yes 0.85331811344753 -0.87012917586972 C37H62N4O8 CC[C@H](C)[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](CCCC=C)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C DUFQJKUNMNJPAD-AVCHBABLSA-N Veraguamide G VERAGUAMIDE G 1150388 N, Y 1.01 0.0933333333333333 0.343333333333333 12 4.18240959870274 12 5.6593234698499 5.02768711481767 5.02768711481767 Yes 1.12563159572334 0.631636355032227 C28H41BN4O7 CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O FFGBDQPKPBJKTI-GOTSBHOMSA-N (9S,14R)-2,2,16-trimethyl-9-(naphthalen-2-ylmethylcarbamoyl)-4,7,12-trioxo-3-oxa-5,8,13-triazaheptadecan-14-ylboronic acid 1150390 N, Y 1.01 0.51 1.01 4 5.96689575198092 4 6.1970712905452 5.29272521913004 5.29272521913004 Yes 1.17086586474327 0.904346071415163 C32H49BN4O7 CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O HPNADYOKMUAAPQ-QKDODKLFSA-N (6S,9S,14R)-6-isobutyl-2,2,16-trimethyl-9-(naphthalen-2-ylmethylcarbamoyl)-4,7,12-trioxo-3-oxa-5,8,13-triazaheptadecan-14-ylboronic acid 1150391 N, Y 1.01 0.76 1.01 4 6.52145081150473 4 6.1970712905452 5.34085135669265 5.34085135669265 Yes 1.16031525250738 0.856219933852553 C35H47BN4O7 CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2ccc3ccccc3c2)B(O)O AYFPGACOAFWUOZ-DTXPUJKBSA-N (6S,9S,14R)-6-benzyl-2,2,16-trimethyl-9-(naphthalen-2-ylmethylcarbamoyl)-4,7,12-trioxo-3-oxa-5,8,13-triazaheptadecan-14-ylboronic acid 1150392 N, Y 0.926666666666667 0.0933333333333333 0.343333333333333 12 3.96052291805524 12 6.56949169901656 5.18589852701965 5.18589852701965 Yes 1.26679912165425 1.38359317199691 C24H39BN4O7 CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccccc1)B(O)O DPIORFNTYULJCQ-OALUTQOASA-N (9S,14R)-9-(benzylcarbamoyl)-2,2,16-trimethyl-4,7,12-trioxo-3-oxa-5,8,13-triazaheptadecan-14-ylboronic acid 1150393 N, Y 0.76 0.26 1.01 4 5.48517580701442 4 5.99982679649758 5.09240425964364 5.09240425964364 Yes 1.17819137888268 0.907422536853943 C29H43BN4O7 CC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O SSXPMEGFFVUGLY-ZEQRLZLVSA-N (9S,15R)-2,2,17-trimethyl-9-(naphthalen-2-ylmethylcarbamoyl)-4,7,13-trioxo-3-oxa-5,8,14-triazaoctadecan-15-ylboronic acid 1150395 N, Y 0.76 0.51 1.01 4 4.99325200719558 4 5.34392839673913 5.14776337926665 5.14776337926665 Yes 1.03810684427776 0.19616501747248 C25H36BN3O6 CC(C)C[C@H](NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O FPCQTMSKXPRFGC-SFTDATJTSA-N (R)-1-((S)-3-(tert-butoxycarbonylamino)-4-(naphthalen-2-ylmethylamino)-4-oxobutanamido)-3-methylbutylboronic acid 1150502 N, Y 0.76 0.26 1.01 4 5.32324146032058 4 5.78391433423913 4.99934270513419 4.99934270513419 Yes 1.1569349563292 0.784571629104941 C26H38BN3O6 CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O OIKWTOBQARIBBG-VXKWHMMOSA-N (R)-1-((S)-4-(tert-butoxycarbonylamino)-5-(naphthalen-2-ylmethylamino)-5-oxopentanamido)-3-methylbutylboronic acid 1150503 N, Y 0.76 0.51 1.01 4 4.99325200719558 4 5.34392839673913 5.14776337926665 5.14776337926665 Yes 1.03810684427776 0.19616501747248 C27H40BN3O6 CC(C)C[C@H](NC(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccc2ccccc2c1)B(O)O SSACGNXMEBEBDI-GOTSBHOMSA-N (R)-1-((S)-5-(tert-butoxycarbonylamino)-6-(naphthalen-2-ylmethylamino)-6-oxohexanamido)-3-methylbutylboronic acid 1151003 Y 1.01 1.01 0.438571428571429 7 8.00267708333333 7 8.00267708333333 7.40564135100575 7.40564135100575 Yes 1.08061904486456 0.59703573232758 C39H66N5Na2O10P [Na+].[Na+].CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc2ccc(OP(=O)([O-])[O-])cc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C IRTUJVREXUTTKM-XAUFUAKXSA-L sodium auristatin TP SODIUM AURISTATIN TP 1151010 Y 0.867142857142857 1.01 0.438571428571429 7 5.12874553571429 7 5.12874553571429 6.55130861827021 6.55130861827021 Yes 0.782858179114217 -1.42256308255592 C40H64N6O6 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)Nc2ccc3ccccc3n2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C JEDXQKLGCLGNNC-PXDAZRQKSA-N (S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N-((3R,4S,5S)-3-methoxy-1-((S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-2-ylamino)propyl)pyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)-N,3-dimethylbutanamide 1151011 Y 0.867142857142857 1.01 0.438571428571429 7 5.12874553571429 7 5.12874553571429 6.96943541003082 6.96943541003082 Yes 0.73589110652101 -1.84068987431653 C40H64N6O6 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)Nc2ccc3ncccc3c2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C OGYJMDODCAGVGT-NHRNNVNISA-N (S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N-((3R,4S,5S)-3-methoxy-1-((S)-2-((1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl)pyrrolidin-1-yl)-5-methyl-1-oxoheptan-4-yl)-N,3-dimethylbutanamide 1151499 N, Y 1.01 0.51 1.01 2 5.33641517857143 2 5.33641517857143 5.08074002963349 5.08074002963349 Yes 1.05032242300269 0.25567514893794 C15H11Br2N3O2 Cc1n[nH]c2NC3=C(C(c4cc(Br)cc(Br)c4)c12)C(=O)OC3 MCNSAGOLQNFVQD-UHFFFAOYSA-N rac-4-(3,5-Dibromophenyl)-3-methyl-1,4,7,8-tetrahydro-5H-furo[3,4-b]pyrazolo[4,3-e]pyridin-5-one 1151513 Y 1.01 1.01 1.01 2 5.199875 2 5.199875 7.08353503525739 7.08353503525739 Yes 0.734079096682417 -1.88366003525739 C21H14BrNO3 Oc1ccc(Br)cc1C2C3=C(COC3=O)Nc4c2ccc5ccccc45 GBHBKQYZAMMPMW-UHFFFAOYSA-N rac-7-(5-Bromo-2-hydroxyphenyl)-7,11-dihydrobenzo[h]furo-[3,4-b]quinolin-8(10H)-one 1151518 Y 1.01 1.01 1.01 2 5.10844419642857 2 5.10844419642857 7.36136489578817 7.36136489578817 Yes 0.693953399776634 -2.2529206993596 C23H18BrNO5 COc1cc(cc(Br)c1OC)C2C3=C(COC3=O)Nc4c2ccc5ccc(O)cc45 ILIWWZMKWVRJHF-UHFFFAOYSA-N rac-7-(3-Bromo-4,5-dimethoxyphenyl)-2-hydroxy-7,11-dihydrobenzo[h]furo[3,4-b]quinolin-8(10H)-one 1151519 Y 1.01 1.01 1.01 2 5.07401041666667 2 5.07401041666667 5.85595068933234 5.85595068933234 Yes 0.86647082358632 -0.781940272665669 C21H13Br2NO4 Oc1ccc2ccc3C(C4=C(COC4=O)Nc3c2c1)c5cc(Br)cc(Br)c5O RMQIEUQQCDYBOE-UHFFFAOYSA-N rac-7-(3,5-Dibromo-2-hydroxyphenyl)-2-hydroxy-7,11-dihydrobenzo[h]furo[3,4-b]quinolin-8(10H)-one 1151520 Y 1.01 1.01 1.01 2 5.10844419642857 2 5.10844419642857 5.77868032703722 5.77868032703722 Yes 0.884015710737146 -0.67023613060865 C22H16BrNO5 COc1cc(Br)cc(C2C3=C(COC3=O)Nc4c2ccc5ccc(O)cc45)c1O FCNARVAQCVOQMZ-UHFFFAOYSA-N rac-7-(5-Bromo-2-hydroxy-3-methoxyphenyl)-2-hydroxy-7,11-dihydrobenzo[h]furo[3,4-b]quinolin-8(10H)-one 1158669 N, Y 0.135 0.51 0.26 8 5.47519754464286 8 5.19135267857143 4.54892887064652 4.54892887064652 Yes 1.14122529197376 0.64242380792491 C24H26N6O3 COc1ccccc1C(=O)c2cnc(NC3CCN(CC3)C(=O)Nc4ccccc4)nc2N XBQHFXCPZMGKKQ-UHFFFAOYSA-N 4-(4-amino-5-(2-methoxybenzoyl)pyrimidin-2-ylamino)-N-phenylpiperidine-1-carboxamide 1158680 N, Y 0.51 0.51 1.01 2 5.49497767857143 2 5.49497767857143 4.96796695460599 4.96796695460599 Yes 1.10608176921886 0.527010723965439 C25H28N6O4 COc1ccccc1NC(=O)N2CCC(CC2)Nc3ncc(C(=O)c4ccccc4OC)c(N)n3 GIOQCQYPFJAYFA-UHFFFAOYSA-N 4-(4-amino-5-(2-methoxybenzoyl)pyrimidin-2-ylamino)-N-(2-methoxyphenyl)piperidine-1-carboxamide 1158988 N, Y 0.555454545454546 0.100909090909091 0.282727272727273 11 5.30216801948052 11 5.36734040178571 4.49156850359959 4.11100312291996 Yes 4.12421069823861 1.30560358172956 1.25633727886575 C39H48N4O10 CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1OCc5ccccc5 PMUFMVJUFVVSOY-DQVMVTMQSA-N (S)-2-((tert-Butoxycarbonyl)amino)-3-((1-(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)propanoic acid 1158989 N, Y 0.555454545454546 0.191818181818182 0.282727272727273 11 5.48083847402597 11 5.55166462053571 4.58997657440827 4.33061992869775 Yes 4.27666666666667 1.28195609680417 1.22104469183796 C40H50N4O10 CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1OCc5ccccc5 QBOUWKLUZOCWBP-XOLAQOMNSA-N (2S,3S)-2-((tert-Butoxycarbonyl)amino)-3-((1-(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)butanoic acid 1158990 N, Y 0.555454545454546 0.282727272727273 0.282727272727273 11 5.30216801948052 11 5.36734040178571 4.55847354467289 4.15548947452106 Yes 3.92081875395238 1.29162651829465 1.21185092726465 C39H48N4O10 CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@H](OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1OCc5ccccc5 PMUFMVJUFVVSOY-LESOUPQBSA-N (S)-2-((tert-Butoxycarbonyl)amino)-3-((1-(((2R,3S,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)propanoic acid 1158991 N, Y 0.555454545454546 0.100909090909091 0.282727272727273 11 5.48083847402597 11 5.55166462053571 4.55233688598145 4.28760314192424 Yes 4.21944973548291 1.29481774240052 1.26406147861147 C40H50N4O10 CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@H](OCc3ccccc3)[C@H](OCc4ccccc4)[C@H]1OCc5ccccc5 QBOUWKLUZOCWBP-TYZFRYNRSA-N (2S,3S)-2-((tert-Butoxycarbonyl)amino)-3-((1-(((2R,3S,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)butanoic acid 1158992 N, Y 0.555454545454546 0.282727272727273 0.282727272727273 11 5.30216801948052 11 5.36734040178571 4.5480216442005 4.19150927413377 Yes 4.25666666666667 1.28052690588283 1.17583112765194 C39H48N4O10 CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc3ccccc3)[C@H](OCc4ccccc4)[C@@H]1OCc5ccccc5 PMUFMVJUFVVSOY-OFVGVGCXSA-N (S)-2-((tert-Butoxycarbonyl)amino)-3-((1-(((2R,3R,4S,5S,6S)-3,4,5-tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)propanoic acid 1158993 N, Y 0.555454545454546 0.191818181818182 0.282727272727273 11 5.48083847402597 11 5.55166462053571 4.55435851885272 4.2899135794914 Yes 4.33333333333333 1.2941203867314 1.26175104104431 C40H50N4O10 CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc3ccccc3)[C@H](OCc4ccccc4)[C@@H]1OCc5ccccc5 QBOUWKLUZOCWBP-UHNHUSECSA-N (2S,3S)-2-((tert-Butoxycarbonyl)amino)-3-((1-(((2R,3R,4S,5S,6S)-3,4,5-tris(benzyloxy)-6-methoxytetrahydro-2H-pyran-2-yl)methyl)-1H-1,2,3-triazol-4-yl)methoxy)butanoic acid 1160220 N, Y 0.438571428571429 0.438571428571429 0.152857142857143 7 5.17241403061224 7 5.32676607142857 2.48153524234487 2.67919548468975 Yes 2 1.98819612151049 2.64757058673882 C30H61IN2O [I-].CCCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1 QKFJXDJMQKCTRS-UHFFFAOYSA-M 1,1-Dimethyl-4-tetracosanoylpiperazin-1-ium iodide 1160814 N, Y 0.26 0.76 0.26 4 4.269934375 4 5.3637375 5.78968809188984 5.78968809188984 Yes 0.926429440562349 -0.42595059188984 C22H20FN5O4 COc1ccc(cc1F)n2c(nc3N(C)C(=O)N(C)C(=O)c23)c4ccc(NC(=O)C)cc4 KMXTVJVILCUYIK-UHFFFAOYSA-N N-(4-(7-(3-Fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)phenyl)acetamide 1160815 N, Y 0.26 0.76 0.26 4 6.84669866071428 4 7.33814285714286 4.69290647700684 4.69290647700684 Yes 1.56366697122487 2.64523638013602 C22H21FN6O4 CNC(=O)Nc1ccc(cc1)c2nc3N(C)C(=O)N(C)C(=O)c3n2c4ccc(OC)c(F)c4 KUNHONSCMZMIPZ-UHFFFAOYSA-N 1-(4-(7-(3-Fluoro-4-methoxyphenyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)phenyl)-3-methylurea 1161053 Y 0.676666666666667 1.01 0.676666666666667 3 4.03626041666667 3 7.00465625 6.19908528823274 6.63999858333132 Yes 1.05491833501051 0.36465766666868 C26H25N3O6 COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)c4ccccc4)cc1 VRCISKXGOJIFET-QHCPKHFHSA-N (S)-2-Benzoyl-7-(2-(hydroxyamino)-2-oxoethoxy)-N-(4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide 1161066 N, Y 1.01 0.951176470588235 0.186470588235294 17 4.6272531512605 17 5.0678021978022 4.76507206630214 4.45166676906852 Yes 4.69129554424762 1.13840555924239 0.616135428733679 C35H47N5O9 CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N2Cc3cc(OCC(=O)NO)ccc3C[C@H]2C(=O)Nc4ccc(OC)cc4 JNBIMACTONKFPM-BGCOULCTSA-N (S)-tert-Butyl2-((2S,3S)-1-((S)-7-(2-(Hydroxyamino)-2-oxoethoxy)-3-(4-methoxyphenylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-1-oxopentan-2-ylcarbamoyl)-pyrrolidine-1-carboxylate 1161067 Y 1.01 1.01 0.135 16 4.72152327008929 16 5.0678021978022 4.78979766735649 4.65958266405056 Yes 4.51242784295081 1.08760860428577 0.408219533751639 C35H49N5O9 CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc3ccc(OC)cc3 GLVMVEGVQAKUGE-LUQUXWHUSA-N tert-Butyl(S)-1-((2S,3S)-1-((S)-7-(2-(Hydroxyamino)-2-oxoethoxy)-3-(4-methoxyphenylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-1-oxopentan-2-ylamino)-3-methyl-1-oxobutan-2-ylcarbamate 1161068 N, Y 1.01 0.8225 0.135 16 4.71673967633929 16 5.0678021978022 4.53109796782974 4.16390751831145 Yes 4.25965666811201 1.21707847148759 0.903894679490749 C36H49N5O9 CC[C@H](C)[C@H](NC(=O)C1CCN(CC1)C(=O)OC(C)(C)C)C(=O)N2Cc3cc(OCC(=O)NO)ccc3C[C@H]2C(=O)Nc4ccc(OC)cc4 WSQJERGTYUHNMQ-ACXWPOHUSA-N tert-Butyl4-((2S,3S)-1-((S)-7-(2-(Hydroxyamino)-2-oxoethoxy)-3-(4-methoxyphenylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-3-methyl-1-oxopentan-2-ylcarbamoyl)-piperidine-1-carboxylate 1161912 N, Y 0.795714285714286 0.652857142857143 0.51 14 3.60766517857143 14 5.504796875 4.47632986351547 4.47632986351547 Yes 1.22975675225972 1.02846701148453 C20H21ClN2O4S CCOc1ccc(cc1Cl)c2sc(N)nc2c3cc(OC)c(OC)c(OC)c3 ZINYZXJXYHAMRW-UHFFFAOYSA-N 5-(3-Chloro-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)thiazol-2-amine 1162942 N, Y 0.21 0.81 0.41 5 5.58105982142857 5 5.88550148809524 4.54548406855132 4.54992788979005 Yes 1.29353731106425 1.33557359830519 C34H39ClN8O2 CN1C(=Nc2cc(Cl)c(CN(CC#C)c3ccc(cc3)C(=O)NCc4cccnc4)cc2C1=O)CN5CCN(CCCN)CC5 PUTXDNZNQHTEGH-UHFFFAOYSA-N 4-(((2-((4-(3-aminopropyl)piperazin-1-yl)methyl)-7-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)(prop-2-ynyl)amino)-N-(pyridin-3-ylmethyl)benzamide 1162950 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.28059375 3 5.28059375 5.13992448614182 5.23293692269262 Yes 1.00910708995951 0.0476568273073807 C22H21N5O3 CC1=NC2=C(CN(CC2)C(=O)c3ccc(cc3)C(=O)NCc4cccnc4)C(=O)N1 ABHOCMMLPGQSBW-UHFFFAOYSA-N 4-(2-Methyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)-N-(3-pyridylmethyl)benzamide 1162986 N, Y 1.01 0.51 1.01 2 5.50098883928571 2 6.12072767857143 5.63872796098438 5.63872796098438 Yes 1.08548022194405 0.481999717587049 C20H12ClNO4 Clc1ccc2Oc3ccccc3N(C(=O)c4ccc5OCOc5c4)c2c1 WDLHAJUCTSPIJB-UHFFFAOYSA-N 2-Chloro-[10-(3,4-methylenedioxybenzoyl)]-10H-phenoxazine 1163015 N, Y 0.26 0.26 0.26 4 4.58314508928572 4 5.10988392857143 5.23452104707419 5.33543578452029 Yes 0.957725691947553 -0.225551855948861 C29H30ClN5O2 CN1C(=Nc2cc(Cl)c(CN(CC=C(C)C)c3ccc(cc3)C(=O)NCc4cccnc4)cc2C1=O)C CZBNVFHQYYZDHR-UHFFFAOYSA-N 4-{[(7-Chloro-2,3-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)-methyl](3-methylbut-2-en-1-yl)amino}-N-(pyridin-3-ylmethyl)-benzamide 1163293 N, Y 0.867142857142857 0.867142857142857 0.724285714285714 7 5.14176849489796 7 5.76102232142857 5.88699622113995 5.88699622113995 Yes 0.978601328253106 -0.12597389971138 C22H26N2O6 COc1ccc(cc1O)[C@H]2[C@@H](C(=NN2C(=O)C)C)c3cc(OC)c(OC)c(OC)c3 DLHMBDZSCZFGBU-SFTDATJTSA-N 1-((4S,5R)-5-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone, trans-1-(5-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone 1163379 Y 0.676666666666667 1.01 0.676666666666667 3 7.2514375 3 7.2514375 5.00151245360809 5.00151245360809 Yes 1.44984893414967 2.24992504639191 C47H67N5O13 CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)OC(=O)N)[C@@H](C)CCC(=O)\C(=C\[C@H](C)\C=C\N(C)C=O)\C FBMVXDQBPTYEAM-RUWUMMDESA-N kabiramide G KABIRAMIDE G 1163380 Y 0.51 1.01 0.51 2 7.30346875 2 7.30346875 5.19189277042445 5.19189277042445 Yes 1.40670639262893 2.11157597957555 C46H65N5O13 CO[C@@H](C[C@@H]1OC(=O)C[C@H](C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](O)[C@H]1C)n4)OC(=O)N)[C@@H](C)CCC(=O)\C(=C\[C@H](C)\C=C\N(C)C=O)\C YGIPHYWFBPFNFA-AWOSXSGWSA-N kabiramide J KABIRAMIDE J 1163381 Y 0.51 1.01 0.51 2 6.82228125 2 6.82228125 5.47960902719642 5.47960902719642 Yes 1.24503066115477 1.34267222280358 C46H66N4O12 CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)[C@@H](C)CCC(=O)\C(=C\[C@H](C)\C=C\N(C)C=O)\C BURLCNUJBHPOOO-RUWUMMDESA-N kabiramide K KABIRAMIDE K 1163382 Y 0.676666666666667 1.01 0.676666666666667 3 7.23559375 3 7.23559375 5.98594459198458 5.98594459198458 Yes 1.20876390330922 1.24964915801542 C47H70N4O13 CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c2coc(n2)c3coc(n3)c4coc(\C=C\C[C@H](OC)[C@H]1C)n4)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)[C@H](C)\C=C\N(C)C=O MHMMVHZHFBPYJC-NODZMMCWSA-N kabiramide D KABIRAMIDE D 1163579 Y 1.01 1.01 1.01 3 5.09958928571429 3 5.09958928571429 5.23599829019808 5.23599829019808 Yes 0.973947851598968 -0.13640900448379 C19H22N2O7S COc1cc(OS(=O)(=O)c2ccc(cc2)N3CCCNC3=O)cc(OC)c1OC VSCVYBZGSBPRLA-UHFFFAOYSA-N 3,4,5-Trimethoxyphenyl-4-[tetrahydro-2-oxopyrimidin-1(2H)-yl]benzenesulfonate 1163600 N, Y 1.01 0.343333333333333 1.01 3 5.2331953125 3 5.2331953125 6.16068015653483 6.16068015653483 Yes 0.849450901447786 -0.927484844034829 C16H15N3O6S Cc1cc(OS(=O)(=O)c2ccc(cc2)N3CCNC3=O)ccc1[N+](=O)[O-] RIJLIJDWKFOGMZ-UHFFFAOYSA-N 3-Methyl-4-nitrophenyl-4-(2-oxoimidazolidin-1-yl)benzenesulfonate 1163645 N, Y 1.01 0.676666666666667 1.01 3 5.05837508866903 3 5.05837508866903 6.7603642325719 6.7603642325719 Yes 0.748240022970572 -1.70198914390287 C19H22N2O4S CCC(C)c1ccc(OS(=O)(=O)c2ccc(cc2)N3CCNC3=O)cc1 MXFWDQZDPKSJQR-UHFFFAOYSA-N 4-sec-Butylphenyl-4-(2-oxoimidazolidin-1-yl)benzenesulfonate 1163649 N, Y 1.01 0.676666666666667 1.01 3 5.27636913628808 3 5.27636913628808 5.48783087409851 5.48783087409851 Yes 0.961467154753532 -0.21146173781043 C21H28N2O5SSi CC(C)(C)[Si](C)(C)Oc1ccc(OS(=O)(=O)c2ccc(cc2)N3CCNC3=O)cc1 WUOUPELNJWMAPV-UHFFFAOYSA-N 4-(tert-Butyldimethylsilanyloxy)-4-(2-oxoimidazolidin-1-yl)benzenesulfonate 1163659 N, Y 1.01 0.343333333333333 1.01 3 5.23774107142857 3 5.23774107142857 6.66278104681583 6.66278104681583 Yes 0.786119344854009 -1.42503997538726 C18H16N4O4S O=C1NCCN1c2ccc(cc2)S(=O)(=O)Oc3ccc(cc3)n4ccnc4 MNACOHBLRCWIPZ-UHFFFAOYSA-N 4-(1H-Imidazol-1-yl)phenyl-4-(2-oxoimidazolidin-1-yl)benzenesulfonate 1163818 Y N, Y 0.338358208955224 0.278656716417911 0.114477611940299 67 4.38169768123667 67 potent 6.694625 6.64907276785714 4.28735124751469 4.28735124751469 Yes 2 1.55085795028142 2.36172152034245 C19H15N3O2 C\C(=N/O)\c1ccc(Nc2c3ccoc3nc4ccccc24)cc1 BVRYLKZGGGMMGM-WSDLNYQXSA-N 1-(4-(furo[2,3-b]quinolin-4-ylamino)phenyl)ethanone oxime, SID535584 1163819 Y N, Y 0.338358208955224 0.323432835820896 0.114477611940299 67 5.81165429770789 67 potent 6.5915 6.526046875 4.11860441504145 4.11860441504145 Yes 2 1.58452869403199 2.40744245995855 C20H17N3O2 CO\N=C(/C)\c1ccc(Nc2c3ccoc3nc4ccccc24)cc1 PCUKNVFZQNHBBM-YDZHTSKRSA-N 1-(4-(furo[2,3-b]quinolin-4-ylamino)phenyl)ethanone-O-methyl oxime, SID535585 1163900 N, Y 1.01 0.26 1.01 4 5.66327790178572 4 5.66327790178572 5.0434650674554 5.0434650674554 Yes 1.12289424553168 0.619812834330321 C23H23ClN4O3 COc1ccc2c(Nc3ccc(cc3)C(=O)NCCN(C)C)c4c(Cl)coc4nc2c1 BTKIKVIKYIGLGY-UHFFFAOYSA-N 4-(3-Chloro-7-methoxyfuro[2,3-b]quinolin-4-ylamino)-N-(2-(dimethylamino)ethyl)benzamide 1164237 N, Y 0.438571428571429 0.438571428571429 0.295714285714286 7 5.24 7 5.24 4.69644446173369 4.69644446173369 Yes 1.115737669783 0.543555538266311 C35H35N7O4 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5cnc[nH]5)C(=O)OCc6ccccc6 QAHGAEFSYFDUFF-MHDHXZMLSA-N (S)-benzyl-2-((S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanamido)-3-(1H-imidazol-5-yl)propanoate 1164322 N, Y 0.176666666666667 0.176666666666667 0.343333333333333 6 6.73169642857144 6 6.75488392857144 5.3642932117244 5.3642932117244 Yes 1.25923092977239 1.39059071684704 C20H21N3O5S COC(=O)N1CCCc2cc(ccc12)S(=O)(=O)N3CC(NC3=O)c4ccccc4 FCYHTXNOOJBITO-UHFFFAOYSA-N Methyl 6-(2-oxo-4-phenylimidazolidin-1-ylsulfonyl)-3,4-dihydroquinoline-1(2H)-carboxylate 1164338 N, Y 0.41 0.61 0.21 5 5.77683125 5 5.37311458333333 5.12843735952748 5.12843735952748 Yes 1.04770989809426 0.244677223805853 C30H51BrO7 CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@@H](O)CC[C@@H](CO)C2=CC[C@H]3O[C@H](CC[C@]3(C)O2)[C@]4(C)CC[C@@H](Br)C(C)(C)O4 CJCWTBBBFFKQTA-WTUMSYNFSA-N 15-Dehydroxythyrsenol A 1164341 N, Y 0.41 0.81 0.21 5 5.618375 5 5.10902083333333 4.65904291681228 4.65904291681228 Yes 1.0965816208512 0.449977916521053 C30H53BrO8 CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@@H](O)CCC(O)(CO)[C@H]2CC[C@H]3O[C@H](CC[C@]3(C)O2)[C@]4(C)CC[C@@H](Br)C(C)(C)O4 WOTQHMQYYJZPOX-HCLDQNBKSA-N (5S)-2-((2R,4aR,6R,8aS)-6-((2S,5R)-5-bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)-8a-methyloctahydropyrano[3,2-b]pyran-2-yl)-5-((2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)pentane-1,2,5-triol 1164342 Y 1.01 1.01 0.21 5 6.43607142857144 5 6.43607142857144 4.12274342899801 4.12274342899801 Yes 1.56111374365483 2.31332799957343 C30H53BrO14S2 CC(C)(O)[C@H]1CC[C@@](C)(O1)[C@H](CCC(O)(COS(=O)(=O)O)[C@H]2CC[C@H]3O[C@H](CC[C@]3(C)O2)[C@]4(C)CC[C@@H](Br)C(C)(C)O4)OS(=O)(=O)O NLGJXCBNRWVLMI-ILSRICCPSA-N 4-((2R,4aR,6R,8aS)-6-((2S,5R)-5-bromo-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)-8a-methyloctahydropyrano[3,2-b]pyran-2-yl)-4-hydroxy-1-((2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl)pentane-1,5-diylbis(hydrogensulfate) 1164346 Y 1.01 1.01 0.81 5 7.6456875 5 7.6456875 6.33898705206866 6.33898705206866 Yes 3.24513600194721 1.20613710632283 1.30670044793134 C39H46N6O8S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3cccc(OCCCOc4cccc(c4)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c3 KGJITJPRHVPTGJ-HLOOXQELSA-N Methyl-(2S)-1-[4-(3-3-[3-(5-[(2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]propoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyltetrahydro-1H-2-pyrrolecarboxylate 1164347 Y 1.01 1.01 0.81 5 8.32790625000001 5 8.32790625000001 6.08534081625828 6.08534081625828 Yes 3.30510346043644 1.36851928288885 2.24256543374173 C40H48N6O8S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3cccc(OCCCCOc4cccc(c4)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c3 FJPAJIWHACFWBH-KHPGBXOLSA-N Methyl-(2S)-1-[4-(3-4-[3-(5-[(2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]butoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyltetrahydro-1H-2-pyrrolecarboxylate 1164348 Y 1.01 1.01 0.81 5 5.92058482142857 5 5.92058482142857 5.69557398294904 5.69557398294904 Yes 1.0395062620823 0.22501083847953 C41H50N6O8S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3cccc(OCCCCCOc4cccc(c4)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c3 HCIJJBHNTLSJDJ-GYJLJKBESA-N Methyl-(2S)-1-(4-[3-(5-[3-(5-[(2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]pentyloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinylcarbonyl)tetrahydro-1H-2-pyrrolecarboxylate 1164349 Y 0.787777777777778 1.01 0.454444444444444 9 8.38890625 9 8.38890625 5.12946307298689 5.12946307298689 Yes 3.25593230297466 1.63543554766545 3.25944317701311 C40H46N6O8S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3cccc(OC\C=C/COc4cccc(c4)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c3 NNIWICANCMQBBU-KXLZOUHOSA-N Methyl-(2S)-1-(4-[3-((Z)-4-[3-(5-[(2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]-2-butenyloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinylcarbonyl)tetrahydro-1H-2-pyrrolecarboxylate 1164350 Y 1.01 1.01 0.81 5 8.38890625 5 8.38890625 6.08534081625828 6.08534081625828 Yes 1.37854337222777 2.30356543374172 C40H46N6O8S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3cccc(OC\C=C\COc4cccc(c4)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c3 NNIWICANCMQBBU-YOMGZCMQSA-N Methyl-(2S)-1-(4-[3-((E)-4-[3-(5-[(2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]-2-butenyloxy)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinylcarbonyl)tetrahydro-1H-2-pyrrolecarboxylate 1164416 N, Y 1.01 0.41 0.81 5 7.13565625 5 7.13565625 6.33898705206866 6.33898705206866 Yes 3.34177347827689 1.12567768184214 0.796669197931339 C41H50N6O10S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3ccc(OCCCOc4ccc(cc4OC)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c(OC)c3 IOGZTCPHASLJMX-HAMMGCHVSA-N Methyl-(2S)-1-[4-(3-methoxy-4-3-[2-methoxy-4-(5-[(2S)-2-(methoxy carbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy]propoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyltetrahydro-1H-2-pyrrolecarboxylate 1164417 N, Y 1.01 0.81 0.81 5 7.686375 5 7.686375 6.08534081625828 6.08534081625828 Yes 3.2592697363317 1.263096880205 1.60103418374172 C42H52N6O10S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3ccc(OCCCCOc4ccc(cc4OC)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c(OC)c3 KWZUQABIZWYZOK-MKIKUXJXSA-N Methyl-(2S)-1-[4-(3-methoxy-4-4-[2-methoxy-4-(5-[(2S)-2-(methoxy carbonyl)tetrahydro-1H-1-pyrrolyl]carbonyl-6-methyl-2-thioxo-1,2,3,4-tetra hydro-4-pyrimidinyl)phenoxy]butoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl]carbonyltetrahydro-1H-2-pyrrolecarboxylate 1164418 Y 1.01 1.01 0.81 5 6.62336458333333 5 6.62336458333333 5.87275748292495 5.87275748292495 Yes 1.12781169707599 0.75060710040838 C43H54N6O10S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3ccc(OCCCCCOc4ccc(cc4OC)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c(OC)c3 TVXUPVWQHJPWDM-YWFQBWSMSA-N Methyl-(2S)-1-((4-(3-methoxy-4-((5-(2-methoxy-4-(5-(((2S)-2-(methoxy carbonyl)tetrahydro-1H-1-pyrrolyl)carbonyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy)pentyl)oxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyltetrahydro-1H-2-pyrrolecarboxylate 1164419 N, Y 1.01 0.81 0.81 5 7.686375 5 7.686375 6.09086205206866 6.09086205206866 Yes 3.23679811479616 1.26195190997462 1.59551294793134 C42H50N6O10S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3ccc(OC\C=C/COc4ccc(cc4OC)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c(OC)c3 PGNMWXBNVDCXMQ-UEPPVICDSA-N Methyl-(2S)-1-((4-(3-methoxy-4-(((Z)-4-(2-methoxy-4-(5-(((2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl)carbonyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-4-pyrimidinyl)phenoxy)-2-butenyl)oxy)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyltetrahydro-1H-2-pyrrolecarboxylate 1164420 N, Y 1.01 0.41 0.81 5 7.686375 5 7.686375 6.03144809138242 6.03144809138242 Yes 1.27438301441773 1.65492690861758 C42H50N6O10S2 COC(=O)[C@@H]1CCCN1C(=O)C2=C(C)NC(=S)NC2c3ccc(OC\C=C\COc4ccc(cc4OC)C5NC(=S)NC(=C5C(=O)N6CCC[C@H]6C(=O)OC)C)c(OC)c3 PGNMWXBNVDCXMQ-LAQINBDFSA-N Methyl-(2S)-1-((4-(3-methoxy-4-(((E)-4-(2-methoxy-4-(5-(((2S)-2-(methoxycarbonyl)tetrahydro-1H-1-pyrrolyl)carbonyl)-6-methyl-2-thioxo-1,2,3,4-tetra hydro-4-pyrimidinyl)phenoxy)-2-butenyl)oxy)phenyl)-6-methyl-2-thioxo-1,2, 3,4-tetrahydro-5-pyrimidinyl)carbonyltetrahydro-1H-2-pyrrolecarboxylate 1164788 N, Y 0.438571428571429 0.438571428571429 0.295714285714286 7 5.24 7 5.24 4.40666184968966 4.40666184968966 Yes 1.18910871283873 0.833338150310341 C33H35N5O5 C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc3c[nH]c4ccccc34)C(=O)OCc5ccccc5 JDSMMRIRTMTRGW-OFPKDFQKSA-N (2S,3R)-benzyl-2-((S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanamido)-3-hydroxybutanoate 1164792 N, Y 0.438571428571429 0.724285714285714 0.295714285714286 7 5.86691875 7 5.86691875 4.43382879450801 4.43382879450801 Yes 1.32321725125406 1.43308995549199 C34H35N5O6 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(=O)O)C(=O)OCc5ccccc5 SYMYSRHZDHWKRQ-NSGJQZOKSA-N (S)-4-((S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanamido)-5-(benzyloxy)-5-oxopentanoic acid 1164793 N, Y 0.51 0.51 0.343333333333333 6 5.86691875 6 5.86691875 3.20501343287791 3.20501343287791 Yes 1.83054419985125 2.66190531712209 C33H33N5O6 N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CC(=O)O)C(=O)OCc5ccccc5 QGVKWBPYHATPQZ-FMYROPPKSA-N (S)-3-((S)-2-((S)-2-amino-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanamido)-4-(benzyloxy)-4-oxobutanoic acid 1164806 N, Y 0.51 0.51 0.51 2 5.16179017857143 2 5.16179017857143 4.62070183849757 4.62070183849757 Yes 1.11710089916769 0.54108834007386 C19H11Cl2N5O5 [O-][N+](=O)c1ccc(N=NN(C(=O)c2ccccc2)c3ccc(cc3Cl)[N+](=O)[O-])c(Cl)c1 HGVVCHZCJGHEPZ-GHVJWSGMSA-N 3-Benzoyl-1,3-bis(2-chloro-4-nitrophenyl)triazene 1165356 N, Y 1.01 0.31 0.21 10 5.88765446428571 10 6.09990178571429 5.21366452262162 4.55420262964236 Yes 5.57166666666667 1.33940061120937 1.54569915607193 C26H31NO10 COc1cc(OCC(O)CN2CCOCC2)c3C(=O)[C@]4(O)[C@@H](COc5cc(OC)c(OC)cc45)Oc3c1 LQNAQAUVFYYZIQ-BSEBSPCCSA-N (6aR,12aR)-12a-Hydroxy-11-(2-hydroxy-3-morpholin-4-yl-propoxy)-2,3,9-trimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one 1165489 N, Y 0.41 0.81 0.21 5 5.5254375 5 5.5254375 5.19673879170187 5.14365646352975 Yes 1.07422366543668 0.38178103647025 C27H36N4O4 C[C@@H]1CN(CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@H]1C)c4)C(=O)CO ZNHZHSANEXQZND-WBVHZDCISA-N (15R,16S)-13-(2-hydroxyacetyl)-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1165490 N, Y 0.41 0.81 0.21 5 7.06353125 5 7.11886458333333 6.58983149243405 7.48888791349308 Yes 0.950590350071463 -0.370023330159746 C29H40N4O4 COCCC(=O)N1CCCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@@H](C)[C@@H]1C)c4 RBWHSVCFANTGQI-OALUTQOASA-N (15S,16S)-14-(3-methoxypropanoyl)-5,5,9,15,16-pentamethyl-7-oxo-2,14,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1165491 N, Y 0.41 0.81 0.21 5 5.50215 5 5.84989583333333 6.74419100236091 7.48888791349308 Yes 0.781143462274726 -1.63899208015975 C29H40N4O4 COCCC(=O)N1CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@@H](C)[C@H](C)C1)c4 YCWFAWGWYOUCKZ-MJGOQNOKSA-N (15R,16S)-13-(3-methoxypropanoyl)-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1165492 N, Y 0.442432432432432 0.685675675675676 0.037027027027027 37 6.86878462837838 37 6.79300148809524 4.63900128402489 4.52663783031696 No 1.50067262783857 2.26636365777828 C28H39N5O3 C[C@H](N)C(=O)N1CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@@H](C)[C@H](C)C1)c4 JSSUIPOIXFFFQU-NJAFHUGGSA-N (15R,16S)-13-[(2S)-2-aminopropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1165493 N, Y 0.295714285714286 0.581428571428571 0.152857142857143 7 5.92900446428572 7 6.02164375 5.04888781465591 4.86818984429156 Yes 1.23693691959466 1.15345390570844 C29H41N5O3 CC[C@H](N)C(=O)N1CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@@H](C)[C@H](C)C1)c4 POLHEQGIVQDPGA-MMOPVJDHSA-N (15R,16S)-13-[(2S)-2-aminobutanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1165494 N, Y 0.152857142857143 0.295714285714286 0.152857142857143 7 5.39379528061224 7 5.28777008928571 5.02455000844608 4.79823011734936 Yes 1.10202511341969 0.489539971936355 C30H43N5O3 CC(C)[C@H](N)C(=O)N1CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@@H](C)[C@H](C)C1)c4 WPQWDLRSWWBTSS-QZXAKIBKSA-N (15R,16S)-13-[(2S)-2-amino-3-methylbutanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1165495 N, Y 0.232222222222222 0.343333333333333 0.121111111111111 9 6.746125 9 6.6135 4.18743717314411 3.79107240685151 Yes 1.7444931909102 2.82242759314849 C29H41N5O3 C[C@@H]1CN(CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@H]1C)c4)C(=O)C(C)(C)N RXKNSFZSSAIGRV-AEFFLSMTSA-N (15R,16S)-13-(2-amino-2-methylpropanoyl)-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1165496 N, Y 0.26 0.635 0.135 8 7.1909765625 8 7.22982291666667 4.97411082270296 4.75713788111459 Yes 1.51978418480751 2.47268503555208 C29H39N5O3 C[C@@H]1CN(CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@H]1C)c4)C(=O)C5(N)CC5 RENRGENBCMHTBB-AEFFLSMTSA-N (15R,16S)-13-[(1-aminocyclopropyl)carbonyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1165501 N, Y 0.343333333333333 0.51 0.176666666666667 6 7.27847916666667 6 7.31340625 4.96309721100578 4.6549562940727 Yes 1.57110094874841 2.6584499559273 C28H38N4O4 C[C@H](O)C(=O)N1CCc2c(C)c3C(=O)CC(C)(C)Cc3n2c4ccc(C(=O)N)c(N[C@@H](C)[C@H](C)C1)c4 WGTWKBHDMIJGNZ-NJAFHUGGSA-N (15R,16S)-13-[(2S)-2-hydroxypropanoyl]-5,5,9,15,16-pentamethyl-7-oxo-2,13,17-triazatetracyclo[16.3.1.0^{2,10}.0^{3,8}]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide 1166072 N, Y 0.943333333333333 0.276666666666667 0.143333333333333 15 4.97361666666667 15 5.71702083333333 4.98791263592624 5.1302600556173 Yes 1.11437252134491 0.586760777716033 C27H29N3O6 COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NC(=O)CCc3ccccc3)cc1 XHIUVMFEOMYJCZ-DEOSSOPVSA-N (S)-3-(4-(2-(Hydroxyamino)-2-oxoethoxy)phenyl)-N-(4-methoxyphenyl)-2-(3-phenylpropanamido)propanamide 1166504 Y 1.01 1.01 0.343333333333333 3 5.25865625 3 5.25865625 6.74539737721561 6.74539737721561 Yes 0.779591765455142 -1.48674112721561 C43H46N4O10S COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](C#N)N5[C@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1OCC=C ALVJANKXHJVAFK-ZXECCLNISA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-5-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-6'-(prop-2-en-1-yloxy)-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166509 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 7.19745974033471 3 7.19745974033471 6.51516874944702 6.51516874944702 Yes 1.1047234564639 0.68229099088769 C53H53N5O13S COc1cc2c(CCN(C(=O)c3ccc(cc3)[N+](=O)[O-])[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(OCC=C)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1OCC=C KUDQICRGAUJBPM-LNCAEZFLSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-2'-[(4-nitrophenyl)carbonyl]-27-oxo-5,6'-bis(prop-2-en-1-yloxy)-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166510 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 7.1887463403914 3 7.1887463403914 6.40243199868324 6.40243199868324 Yes 1.1228149462376 0.78631434170816 C53H53N5O13S COc1cc2c(CCN(C(=O)c3cccc(c3)[N+](=O)[O-])[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(OCC=C)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1OCC=C PNAGBPQFFPZADG-LNCAEZFLSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-2'-[(3-nitrophenyl)carbonyl]-27-oxo-5,6'-bis(prop-2-en-1-yloxy)-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166513 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 7.1887463403914 3 7.1887463403914 6.35517686470791 6.35517686470791 Yes 1.13116385168012 0.83356947568349 C56H55N5O11S COc1cc2c(CCN(C(=O)c3ccnc4ccccc34)[C@]25CS[C@H]6[C@H]7[C@@H]8N(C)[C@@H](Cc9cc(C)c(OC)c(OCC=C)c89)[C@H](C#N)N7[C@H](COC5=O)c%10c%11OCOc%11c(C)c(OC(=O)C)c6%10)cc1OCC=C MWIUCIQCLCRYIE-MSNMDLNQSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-en-1-yloxy)-2'-[(quinolin-4-yl)carbonyl]-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166514 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 7.19745974033471 3 7.19745974033471 6.35517686470791 6.35517686470791 Yes 1.13253492287591 0.8422828756268 C56H55N5O11S COc1cc2c(CCN(C(=O)c3cccc4ncccc34)[C@]25CS[C@H]6[C@H]7[C@@H]8N(C)[C@@H](Cc9cc(C)c(OC)c(OCC=C)c89)[C@H](C#N)N7[C@H](COC5=O)c%10c%11OCOc%11c(C)c(OC(=O)C)c6%10)cc1OCC=C GXQSMGQKKQNCHL-MSNMDLNQSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-en-1-yloxy)-2'-[(quinolin-5-yl)carbonyl]-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166515 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 7.1887463403914 3 7.1887463403914 6.306153251535 6.306153251535 Yes 1.13995744373031 0.8825930888564 C56H55N5O11S COc1cc2c(CCN(C(=O)c3ccc4ncccc4c3)[C@]25CS[C@H]6[C@H]7[C@@H]8N(C)[C@@H](Cc9cc(C)c(OC)c(OCC=C)c89)[C@H](C#N)N7[C@H](COC5=O)c%10c%11OCOc%11c(C)c(OC(=O)C)c6%10)cc1OCC=C ZSLICQNUACPFNG-MSNMDLNQSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-en-1-yloxy)-2'-[(quinolin-6-yl)carbonyl]-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166516 Y 1.01 1.01 0.51 2 7.20181644030636 2 7.20181644030636 6.54117935515452 6.54117935515452 Yes 1.1009966321488 0.660637085151845 C53H53BrN4O11S COc1cc2c(CCN(C(=O)c3ccc(Br)cc3)[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(OCC=C)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1OCC=C WYVNGENDWINXRS-LNCAEZFLSA-N (1R,2R,3R,11S,12R,14S,26R)-2'-[(4-bromophenyl)carbonyl]-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-5,6'-bis(prop-2-en-1-yloxy)-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166518 N, Y 1.01 0.676666666666667 0.343333333333333 3 6.20003125 3 6.20003125 6.55224761376131 6.55224761376131 Yes 0.946244955239242 -0.35221636376131 C47H46N4O11S COc1cc2c(CCN(C(=O)c3ccccc3)[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(O)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1O AAEOIPCJILKSSE-BCBFKJTCSA-N (1R,2R,3R,11S,12R,14S,26R)-2'-benzoyl-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166519 Y 1.01 1.01 0.343333333333333 3 5.7423984375 3 5.7423984375 6.55104773700312 6.55104773700312 Yes 0.876561836828707 -0.80864929950312 C47H45N5O13S COc1cc2c(CCN(C(=O)c3ccc(cc3)[N+](=O)[O-])[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(O)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1O PIVCSEYZUNVBQW-BCBFKJTCSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-2'-[(4-nitrophenyl)carbonyl]-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166521 N, Y 1.01 0.676666666666667 0.343333333333333 3 7.665625 3 7.665625 7.21075652606459 7.21075652606459 Yes 1.06308193492475 0.454868473935411 C46H45N5O11S COc1cc2c(CCN(C(=O)c3ccncc3)[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(O)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1O GDZCDKQJFZRKTC-UIOOKANDSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[(pyridin-4-yl)carbonyl]-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166522 N, Y 1.01 0.343333333333333 0.343333333333333 3 7.665625 3 7.665625 7.21075652606459 7.21075652606459 Yes 1.06308193492475 0.454868473935411 C46H45N5O11S COc1cc2c(CCN(C(=O)c3cccnc3)[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(O)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1O VCNYVBAJPDRQMB-UIOOKANDSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-[(pyridin-3-yl)carbonyl]-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166527 Y 0.676666666666667 1.01 0.343333333333333 3 7.22865856315658 3 7.22865856315658 6.02621683955375 6.02621683955375 Yes 1.19953509069081 1.20244172360283 C55H55N5O13S COc1cc2c(CCN(C(=O)\C=C\c3ccc(cc3)[N+](=O)[O-])[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(OCC=C)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1OCC=C OGIVBKGGBHTJLU-CSFKYKBJSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-6,7'-dimethoxy-7,21,30-trimethyl-2'-[(2E)-3-(4-nitrophenyl)prop-2-enoyl]-27-oxo-5,6'-bis(prop-2-en-1-yloxy)-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166529 N, Y 1.01 0.343333333333333 0.343333333333333 3 5.7423984375 3 5.7423984375 6.54098582261057 6.54098582261057 Yes 0.877910240632222 -0.79858738511057 C49H47N5O13S COc1cc2c(CCN(C(=O)\C=C\c3ccc(cc3)[N+](=O)[O-])[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(O)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1O FCWWLIKCVDGSLD-CWZUGHGZSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-2'-[(2E)-3-(4-nitrophenyl)prop-2-enoyl]-27-oxo-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166530 Y 1.01 1.01 0.343333333333333 3 5.31784375 3 5.31784375 6.17321052529708 6.17321052529708 Yes 0.861438910629746 -0.85536677529708 C52H51N5O13S COc1cc2c(CCN(C(=O)\C=C\c3ccc(cc3)[N+](=O)[O-])[C@]24CS[C@H]5[C@H]6[C@@H]7N(C)[C@@H](Cc8cc(C)c(OC)c(OCC=C)c78)[C@H](C#N)N6[C@H](COC4=O)c9c%10OCOc%10c(C)c(OC(=O)C)c59)cc1O YKLAICWYJYFSLB-BWNJIZLGSA-N (1R,2R,3R,11S,12R,14S,26R)-12-cyano-6'-hydroxy-6,7'-dimethoxy-7,21,30-trimethyl-2'-[(2E)-3-(4-nitrophenyl)prop-2-enoyl]-27-oxo-5-(prop-2-en-1-yloxy)-3',4'-dihydro-2'H-17,19,28-trioxa-24-thia-13,30-diazaspiro[heptacyclo[12.9.6.1^{3,11}.0^{2,13}.0^{4,9}.0^{15,23}.0^{16,20}]triacontane-26,1'-isoquinoline]-4(9),5,7,15,20,22-hexaen-22-yl acetate 1166669 N, Y 1.01 0.76 0.76 4 5.779 4 5.779 4.87530590319417 4.87530590319417 Yes 1.18536151674375 0.90369409680583 C15H17NO7 OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3cc4OCOc4cc3[C@@H]12 RSJVXFJIYJPCDB-CWWXBFDASA-N (1S,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-1-(hydroxymethyl)-1,2,3,4,4a,5-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6(11bH)-one 1166671 N, Y 0.76 0.51 0.76 4 6.807671875 4 6.807671875 3.55868483853215 3.55868483853215 Yes 1.91297408561978 3.24898703646785 C15H17NO8 OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(O)c4OCOc4cc3[C@@H]12 NNHFFTNOMJEBKY-VUIPHVFMSA-N (1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-(hydroxymethyl)-1,2,3,4,4a,5-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-6(11bH)-one 1166844 N, Y 1.01 0.121111111111111 0.232222222222222 9 4.66817708333333 9 5.2018125 5.52658622448169 5.72902356431788 Yes 5.33 0.907975406559416 -0.52721106431788 C29H31NO9 COc1cc(OCC(O)CNCc2ccccc2)c3C(=O)[C@]4(O)[C@@H](COc5cc(OC)c(OC)cc45)Oc3c1 HNUMFCHSYKLDJH-IREYLOENSA-N (6aR,12aR)-11-(3-Benzylamino-2-hydroxy-propoxy)-12a-hydroxy-2,3,9-trimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one 1167750 N, Y 1.01 0.11 0.81 10 5.80186160714286 10 5.80186160714286 5.65455448997463 5.65455448997463 Yes 1.02605105626436 0.14730711716823 C44H58N6O7 CC(C)C[C@@H]1NC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc4ccccc4)N(C)C(=O)[C@@H](NC1=O)C(C)C UUDZUXSZYMFQSC-AKHKZFQHSA-N benzyl 4-((2S,5S,8S,11R,14S)-11,14-dibenzyl-5-isobutyl-8-isopropyl-10-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)butylcarbamate 1168097 N, Y 0.81 0.41 0.61 5 6.51340625 5 6.51340625000001 3.21503693857996 3.21503693857996 Yes 2.02591956933375 3.29836931142005 C45H51NO20 CC(=O)OC[C@@]12[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]15O[C@@]3(C)COC(=O)c6cccnc6CC[C@](C)(OC(=O)C)C(=O)O[C@@H]([C@H](OC(=O)C)[C@@H]2OC(=O)C)[C@]5(C)O ZOOHSIOMIRBBDY-DLKMHDBTSA-N 2,9'-di-O-acetyl-5-O-benzoyl-5-deacetylwilforidine MEKONGENSINE 1168100 N, Y 0.61 0.41 0.61 5 6.51340625 5 6.51340625000001 3.2544829202133 3.2544829202133 Yes 2.0013643978728 3.25892332978671 C43H49NO18 C[C@H]1CCc2ncccc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)c6ccccc6)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O VRFBNEKYXLBEOW-SOSGQWQHSA-N 9'-Deacetoxymekongensine, 9'-deacetoxymekongensine 1168174 N, Y 0.575217391304348 0.792608695652174 0.0534782608695652 23 5.15010027173913 23 5.09296041666667 4.43366280191266 4.43366280191266 No 6.324 1.14870269666642 0.659297614754007 C32H29N3O9S COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N3CC(COS(=O)(=O)Cc4ccccc4)c5c3cc(c6ccccc56)[N+](=O)[O-] TZPCSNJNGSVPEP-UHFFFAOYSA-N (5-Nitro-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydro-1H-benzo[e]indol-1-yl)methylphenylmethanesulfonate 1168256 N, Y 1.01 0.76 0.51 4 7.13316397192029 4 7.13316397192029 6.13779132593503 6.13779132593503 Yes 1.16217114481871 0.99537264598526 C13H21BN4O5 CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)c1cnccn1)B(O)O QAKXRWXETVFKEW-QWRGUYRKSA-N ((R)-1-((S)-3-hydroxy-2-(pyrazine-2-carboxamido)propanamido)-3-methylbutyl)boronic Acid 1168257 N, Y 1.01 0.676666666666667 0.676666666666667 3 7.29443075396825 3 7.29443075396826 6.81810493604653 6.81810493604653 Yes 1.06986190772797 0.476325817921727 C15H25BN4O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)O)B(O)O HCNDLGWJBPXHMI-NWDGAFQWSA-N ((R)-1-((S)-3-Hydroxy-3-methyl-2-(pyrazine-2-carboxamido)butanamido)-3-methylbutyl)boronic Acid 1168258 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.36155317783816 3 6.36155317783816 4.8933541059347 4.8933541059347 Yes 1.3000394085772 1.46819907190346 C12H19BN4O4 CC(C)C[C@H](NC(=O)CNC(=O)c1cnccn1)B(O)O KEYHIYCBPNFJKV-JTQLQIEISA-N (R)-(3-Methyl-1-(2-(pyrazine-2-carboxamido)acetamido)butyl)-boronic Acid 1168259 N, Y 1.01 0.26 0.51 4 6.76099995875388 4 6.76099995875388 5.72404469955277 5.72404469955277 Yes 1.18115778503304 1.03695525920111 C7H17BN2O3 CC(C)C[C@H](NC(=O)CN)B(O)O NTXNJVNYGXQNCQ-LURJTMIESA-N (R)-(1-(2-Aminoacetamido)-3-methylbutyl)boronic Acid 1168260 N, Y 1.01 0.76 0.51 4 6.858061404956 4 6.858061404956 5.89147345474536 5.89147345474536 Yes 1.16406556995213 0.966587950210645 C16H24BN3O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)B(O)O HUAAEOIINVCGOV-ZFWWWQNUSA-N ((R)-1-((S)-2-Amino-3-(1H-indol-3-yl)propanamido)-3-methylbutyl)boronic Acid 1168261 Y 1.01 1.01 0.51 4 6.77894056272645 4 6.77894056272645 5.16236171871333 5.16236171871333 Yes 1.3131471470031 1.61657884401312 C14H23BN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)B(O)O HCSFPFDGDYVJDD-STQMWFEESA-N ((R)-1-((S)-2-Amino-3-phenylpropanamido)-3-methylbutyl)boronic Acid 1168262 Y 1.01 1.01 0.51 4 6.57383222939312 4 6.57383222939312 5.31912691590986 5.31912691590986 Yes 1.23588557545607 1.25470531348326 C14H23BN2O4 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)B(O)O GKGWLNYAJCSELF-STQMWFEESA-N ((R)-1-((S)-2-Amino-3-(4-hydroxyphenyl)propanamido)-3-methylbutyl)boronic Acid 1168263 N, Y 1.01 0.76 0.51 4 6.57868797958722 4 6.57868797958722 5.74805653051893 5.74805653051893 Yes 1.14450648574142 0.830631449068287 C8H19BN2O3 CC(C)C[C@H](NC(=O)[C@H](C)N)B(O)O QRJZMLOZMSJVJG-BQBZGAKWSA-N ((R)-1-((S)-2-Aminopropanamido)-3-methylbutyl)boronic Acid 1168264 N, Y 1.01 0.343333333333333 0.676666666666667 3 6.74131800056073 3 6.74131800056073 5.60565467983669 5.60565467983669 Yes 1.20259245094226 1.13566332072404 C9H20BN3O4 CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)N)B(O)O TVBSJFGNXMUSCO-BQBZGAKWSA-N ((R)-1-((S)-2,4-Diamino-4-oxobutanamido)-3-methylbutyl)boronic Acid 1168265 Y 1.01 1.01 0.676666666666667 3 7.03871658363527 3 7.03871658363527 5.88630215776247 5.88630215776247 Yes 1.19577901286516 1.1524144258728 C11H25BN2O3 CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)B(O)O JIYMMGWJMWSCOO-UWVGGRQHSA-N ((R)-1-((S)-2-Amino-4-methylpentanamido)-3-methylbutyl)boronic Acid 1168266 N, Y 1.01 0.26 0.51 4 6.73251922958722 4 6.73251922958722 5.68911670671035 5.68911670671035 Yes 1.18340325513909 1.04340252287687 C9H21BN2O4 CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)B(O)O PCKNEPNPPDWEFS-CSMHCCOUSA-N ((R)-1-((2S,3R)-2-Amino-3-hydroxybutanamido)-3-methylbutyl)-boronic Acid 1168267 N, Y 1.01 0.51 0.51 4 6.14517879302536 4 6.14517879302536 5.2519869079701 5.2519869079701 Yes 1.17006742413996 0.893191885055263 C8H19BN2O4 CC(C)C[C@H](NC(=O)[C@@H](N)CO)B(O)O FQBIAYITZFXZRR-BQBZGAKWSA-N ((R)-1-((S)-2-Amino-3-hydroxypropanamido)-3-methylbutyl)boronic Acid 1168268 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.60405022644928 3 6.60405022644928 5.55132288331757 5.55132288331757 Yes 1.18963540137348 1.05272734313171 C11H21BN4O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)B(O)O SZEGOBCRAZAEIG-UWVGGRQHSA-N ((R)-1-((S)-2-Amino-3-(1H-imidazol-4-yl)propanamido)-3-methylbutyl)boronic Acid 1168269 N, Y 1.01 0.676666666666667 0.676666666666667 3 7.42689655257937 3 7.42689655257937 6.61539825581129 6.61539825581129 Yes 1.12266809425347 0.811498296768077 C18H25BN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)B(O)O BKLCQPRQIMRVPE-IRXDYDNUSA-N ((R)-1-((S)-2-Amino-3-(naphthalen-2-yl)propanamido)-3-methylbutyl)boronic Acid 1168270 N, Y 1.01 0.76 0.51 4 7.088808279956 4 7.088808279956 6.07743832411739 6.07743832411739 Yes 1.16641385759937 1.01136995583861 C14H21BF2N2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cc(F)cc(F)c1)B(O)O SRRYMZZGXYMFGI-STQMWFEESA-N ((R)-1-((S)-2-Amino-3-(3,5-difluorophenyl)propanamido)-3-methylbutyl)boronic Acid 1168271 Y 1.01 1.01 0.676666666666667 3 7.32178703200483 3 7.32178703200483 6.16177305347427 6.16177305347427 Yes 1.18825977011219 1.16001397853056 C20H27BN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(cc1)c2ccccc2)B(O)O MMBYPSSAAXLXEC-OALUTQOASA-N ((R)-1-((S)-3-([1,1'-Biphenyl]-4-yl)-2-aminopropanamido)-3-methylbutyl)boronic Acid 1168272 Y 1.01 1.01 0.51 4 6.93277181272645 4 6.93277181272645 5.50645743632776 5.50645743632776 Yes 1.25902576981507 1.42631437639869 C14H22BFN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(F)cc1)B(O)O QNAMRCGCZRTOEB-STQMWFEESA-N ((R)-1-((S)-2-Amino-3-(4-fluorophenyl)propanamido)-3-methylbutyl)-boronic Acid 1168273 N, Y 1.01 0.26 0.51 4 6.50923970949793 4 6.50923970949793 5.73570335570935 5.73570335570935 Yes 1.13486338218984 0.77353635378858 C11H25BN2O3 CCCC[C@H](N)C(=O)N[C@@H](CC(C)C)B(O)O YOWWQUWBTLCGQC-UWVGGRQHSA-N ((R)-1-((S)-2-Aminohexanamido)-3-methylbutyl)boronic Acid 1168274 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.87005092089372 3 6.87005092089372 5.42848342651071 5.42848342651071 Yes 1.26555621176679 1.44156749438301 C14H22BFN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1F)B(O)O KBBWIDAVIRYHPZ-STQMWFEESA-N ((R)-1-((S)-2-Amino-3-(2-fluorophenyl)propanamido)-3-methylbutyl)-boronic Acid 1168275 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.74185821256039 3 6.74185821256039 5.80417563888144 5.80417563888144 Yes 1.1615531010808 0.937682573678947 C14H21BF2N2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(F)c(F)c1)B(O)O ICZZVHUDZAYDGB-STQMWFEESA-N ((R)-1-((S)-2-Amino-3-(3,4-difluorophenyl)propanamido)-3-methylbutyl)boronic Acid 1168276 Y 1.01 1.01 0.676666666666667 3 7.45187353994134 3 7.45187353994134 5.84548213809165 5.84548213809165 Yes 1.27480905148641 1.60639140184969 C14H22BFN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccc(F)c1)B(O)O PPNNJLVMQVPSOE-STQMWFEESA-N ((R)-1-((S)-2-Amino-3-(3-fluorophenyl)propanamido)-3-methylbutyl)-boronic Acid 1168277 Y 1.01 1.01 0.676666666666667 3 7.03871658363527 3 7.03871658363527 5.40583003811414 5.40583003811414 Yes 1.3020602819564 1.63288654552113 C10H23BN2O4 CC(C)C[C@H](NC(=O)[C@@H](N)C(C)(C)O)B(O)O LBMNVGMYNPKKGU-JGVFFNPUSA-N ((R)-1-((S)-2-Amino-3-hydroxy-3-methylbutanamido)-3-methylbutyl)-boronic Acid 1168278 N, Y 1.01 0.51 0.51 4 6.51244452720626 4 6.51244452720626 5.3753492659731 5.3753492659731 Yes 1.21153886100596 1.13709526123316 C11H25BN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)C(C)(C)C)B(O)O ASNSCWBTALGNHQ-DTWKUNHWSA-N ((R)-1-((S)-2-Amino-3,3-dimethylbutanamido)-3-methylbutyl)boronic Acid 1168279 N, Y 1.01 0.51 0.51 4 6.36822773033126 4 6.36822773033126 5.10325368857765 5.10325368857765 Yes 1.24787598637021 1.26497404175361 C9H21BN2O3 CC[C@H](N)C(=O)N[C@@H](CC(C)C)B(O)O GCAUCSIDAMISFT-YUMQZZPRSA-N ((R)-1-((S)-2-Aminobutanamido)-3-methylbutyl)boronic Acid 1168280 N, Y 1.01 0.676666666666667 0.676666666666667 3 7.33887939311594 3 7.33887939311594 5.3176819746783 5.3176819746783 Yes 1.38008993919948 2.02119741843764 C20H27BN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)C(c1ccccc1)c2ccccc2)B(O)O JKTXBZSGOSUQHQ-HKUYNNGSSA-N ((R)-1-((S)-2-Amino-3,3-diphenylpropanamido)-3-methylbutyl)-boronic Acid 1168281 N, Y 1.01 0.26 0.51 4 6.56871089625388 4 6.56871089625388 5.00768836395577 5.00768836395577 Yes 1.31172517513949 1.56102253229811 C10H23BN2O3 CCC[C@H](N)C(=O)N[C@@H](CC(C)C)B(O)O DWDSWBYEFFOINZ-IUCAKERBSA-N ((R)-1-((S)-2-Aminopentanamido)-3-methylbutyl)boronic Acid 1168282 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.24428594073499 3 6.24428594073499 5.79976042238898 5.79976042238898 Yes 1.07664549670535 0.44452551834601 C14H18BF5N2O3 CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c(F)c(F)c(F)c(F)c1F)B(O)O VDLWCRSFLJHWKD-YUMQZZPRSA-N ((R)-1-((S)-2-Amino-3-(perfluorophenyl)propanamido)-3-methylbutyl)boronic Acid 1168283 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.36101296583851 3 6.36101296583851 5.29777546553872 5.29777546553872 Yes 1.20069508555355 1.06323750029979 C13H27BN2O3 CC(C)C[C@H](NC(=O)[C@@H](N)C1CCCCC1)B(O)O OMBCGKUAZIDBJP-RYUDHWBXSA-N ((R)-1-((S)-2-Amino-2-cyclohexylacetamido)-3-methylbutyl)boronic Acid 1168285 N, Y 1.01 0.343333333333333 0.676666666666667 3 6.5362096672274 3 6.5362096672274 5.47996052404288 5.47996052404288 Yes 1.19274758249632 1.05624914318452 C9H21BN2O3 CC(C)C[C@H](NC(=O)CN(C)C)B(O)O KLVFYKRJWCNHMD-QMMMGPOBSA-N (R)-(1-(2-(Dimethylamino)acetamido)-3-methylbutyl)boronic Acid 1168286 N, Y 1.01 0.51 0.51 4 6.07017968345626 4 6.07017968345627 5.41356674064633 5.41356674064633 Yes 1.12129026467522 0.656612942809935 C8H19BN2O3 CNCC(=O)N[C@@H](CC(C)C)B(O)O KHJDFWIWMAHWDU-ZETCQYMHSA-N (R)-(3-Methyl-1-(2-(methylamino)acetamido)butyl)boronic Acid 1168289 Y 1.01 1.01 0.676666666666667 3 5.458703125 3 5.458703125 2.6347213637271 2.6347213637271 Yes 4 2.07183317376608 2.8239817612729 C27H32O13 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](Oc3ccc(cc3)[C@@H]4Cc5cccc(O)c5C(=O)O4)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O KAWWUODRABPWGU-YNZOJGRDSA-N 3S-hydrangenol 4'-O-R-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside 1168325 N, Y 0.867142857142857 0.152857142857143 0.295714285714286 7 5.14865625 7 5.14865625 5.12024189939527 5.12024189939527 Yes 5.84756335386903 1.00554941566493 0.0284143506047299 C41H40FNO12 COc1ccc(\C=C(\C(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)/c7cc(OC)c(OC)c(OC)c7)c(F)c1 ISCUCHUSWDCKPF-FPCRNFTGSA-N 4beta-(E)-3-(2-Fluoro-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylamido podophyllotoxin 1168329 N, Y 0.843333333333333 0.343333333333333 0.343333333333333 6 5.07309375 6 5.07309375 4.56348198620398 4.56348198620398 Yes 5.89000901601977 1.11167169396891 0.50961176379602 C40H38N2O13 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)\C(=C\c4cccc(c4)[N+](=O)[O-])\c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc26 VSWKUFZPNQWTLX-KCIZRZKISA-N 4beta-(E)-3-(3-Nitrophenyl)-2-(3,4,5-trimethoxyphenyl)acrylamido podophyll 1168334 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.14865625 3 5.14865625 4.55600721109746 4.55600721109746 Yes 5.5864835839058 1.13008079474918 0.592649038902541 C41H41NO13 COc1cc(\C=C(\C(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)/c7cc(OC)c(OC)c(OC)c7)ccc1O GJRVSWOHTBNTPD-ASUSNCLUSA-N 4beta-(E)-3-(4-Hydroxy-3-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylamido podophyllotoxin 1168335 N, Y 1.01 0.51 0.51 2 5.07309375 2 5.07309375 4.55600721109746 4.55600721109746 Yes 1.11349554883123 0.51708653890254 C41H41NO13 COc1ccc(\C=C(\C(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)/c7cc(OC)c(OC)c(OC)c7)cc1O KJAFINPZEQLGKY-ASUSNCLUSA-N 4beta-(E)-3-(3-Hydroxy-4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylamido podophyllotoxin 1168336 N, Y 1.01 0.81 0.21 5 6.350125 5 6.3335625 6.65945175563653 6.65945175563653 Yes 5.59731168395087 0.951063650943833 -0.32588925563653 C40H39NO12 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)\C(=C\c4ccc(O)cc4)\c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc26 OMNWLEZZKXVPLM-KCIZRZKISA-N 4beta-(E)-3-(4-Hydroxyphenyl)-2-(3,4,5-trimethoxyphenyl)acrylamido podophyllotoxin 1168712 N, Y 1.01 0.51 0.76 4 6.05871875 4 6.05871875 4.59454345756449 4.59454345756449 Yes 1.31867699281958 1.46417529243551 C24H29N3O3 COc1ccc2c3CN4CN(C[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1)N(C)C LEOZDJDUQQCSBQ-HNNXBMFYSA-N (S)-12N-Dimethylamino-12-aza-antofine 1168721 Y 1.01 1.01 0.76 4 5.34259375 4 5.34259375 4.8895076169854 4.8895076169854 Yes 1.09266498152915 0.4530861330146 C26H30N2O5 COC(=O)CN1CCN2Cc3c(C[C@H]2C1)c4cc(OC)c(OC)cc4c5cc(OC)ccc35 QJMDJUSTAYMYOH-INIZCTEOSA-N (S)-13N-Methoxycarbonylmethyl-13-aza-cryptopleurine 1168864 Y 1.01 1.01 0.76 4 5.5040625 4 5.5040625 5.47527067025843 5.47527067025843 Yes 1.00525852171984 0.0287918297415697 C24H28N2O3 COc1ccc2c3CN4CCN(C)C[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1 OUJVDVPAHVAOMW-HNNXBMFYSA-N (S)-13N-Methyl-13-aza-cryptopleurine 1168885 Y 1.01 1.01 0.76 4 5.54250446428572 4 5.54250446428572 4.78442669224074 4.78442669224074 Yes 1.1584469406281 0.75807777204498 C24H27NO4 COc1ccc2c3CN4CCOCC[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1 RPBYBJFFDNNUKE-OAHLLOKOSA-N (R)-2,3,6-Trimethoxy-10,11,13,14,14a,15-hexahydro-9H-12-oxa-9a-aza-cyclohepta[b]triphenylene 1170116 Y 0.61 1.01 0.41 5 6.12635625 5 6.12635625 4.71818875018012 4.71818875018012 Yes 4.6075 1.29845510096774 1.40816749981988 C25H21FN4O4S Fc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(cc3)C4=Nc5ccccc5C(=O)N4 BODYJEDONMLLIO-UHFFFAOYSA-N 2-(4-(4-(4-Fluorophenylsulfonyl)piperazine-1-carbonyl)phenyl)quinazolin-4(3H)-one 1170119 N, Y 0.61 0.21 0.41 5 5.84283125 5 5.84283125 4.82139438249194 4.82139438249194 Yes 4.95 1.21185507479273 1.02143686750806 C26H21F3N4O4S FC(F)(F)c1ccccc1S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(cc3)C4=Nc5ccccc5C(=O)N4 OIMKSLSXZPVVQQ-UHFFFAOYSA-N 2-(4-(4-(2-(Trifluoromethyl)phenylsulfonyl)piperazine-1-carbonyl)phenyl)quinazolin-4(3H)-one 1170127 N, Y 0.61 0.41 0.41 5 7.06459375 5 7.06459375 5.58633802979911 5.58633802979911 Yes 4.782757498916 1.26461981217668 1.47825572020089 C20H20N4O4S CS(=O)(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3 BJINWDTXMYUNKU-UHFFFAOYSA-N 2-(4-(4-(Methylsulfonyl)piperazine-1-carbonyl)phenyl)quinazolin-4(3H)-one 1170135 N, Y 0.61 0.81 0.41 5 5.22031428571429 5 5.22031428571429 6.36951012924557 6.36951012924557 Yes 4.707757498916 0.81957861433413 -1.14919584353128 C27H26N4O5S COc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3ccc(cc3)C4=Nc5ccccc5C(=O)N4C ZHNNXXHAGCFEEA-UHFFFAOYSA-N 3-Methyl-2-(4-(4-(4-methoxyphenylsulfonyl)piperazine-1-carbonyl)phenyl)quinazolin-4(3H)-one 1170288 N, Y 0.0814285714285714 0.938571428571429 0.152857142857143 14 5.16806473214286 14 5.21332291666667 4.5408164079168 4.84730498465732 Yes 1.07550957349865 0.366017932009346 C27H45NaO9S [Na+].CO[C@@H]1O[C@H](OC)[C@](O)(CC[C@H]2\C(=C\OS(=O)(=O)[O-])\CC[C@H]3[C@]2(C)CC[C@H]4C(C)(C)CCC[C@]34C)[C@H]1O GFJVVNHKRRGZOW-PNSHEXGWSA-M sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((2S,3S,4R,5R)-3,4-dihydroxy-2,5-dimethoxytetrahydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate 1170290 N, Y 0.0814285714285714 0.724285714285714 0.152857142857143 14 4.61975446428571 14 5.20208333333333 3.9293633133853 3.77488930399566 Yes 1.37807573001598 1.42719402933767 C31H47NaO6S [Na+].C[C@H](CCC\C(=C/Cc1cc(O)ccc1O)\C)[C@@H](C[C@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C)OS(=O)(=O)[O-] MWESFEYZPAHLCJ-YKCGTWPASA-M sodium(2R,3R,Z)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)non-7-en-2-yl sulfate 1170294 N, Y 0.0814285714285714 0.581428571428571 0.152857142857143 14 6.66001403061224 14 5.7563630952381 4.10007128574933 4.12998518433783 Yes 1.39379751701483 1.62637791090027 C25H37NaO7S [Na+].CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H](CCC4=CC(=O)O[C@@H]4O)\C(=C\OS(=O)(=O)[O-])\CC[C@H]23 MSWLPMNAMZJYJW-CGSXWFLESA-M sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((S)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate 1170295 Y 0.0814285714285714 1.01 0.152857142857143 14 7.62656473214286 14 6.74611458333333 4.3867972230715 4.51427352281387 Yes 1.49439650682228 2.23184106051946 C25H37NaO6S [Na+].CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H](CCC4=CC(=O)OC4)\C(=C\OS(=O)(=O)[O-])\CC[C@H]23 NNXRQZJLAXDULG-NAVIIXIYSA-M sodium(E)-((1R,4aS,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)decahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate 1170894 N, Y 0.41 0.8225 0.0975 80 5.24861015625 80 5.24861015625 6.27454712517032 6.27454712517032 Yes 6.74737108714083 0.836492268134416 -1.02593696892032 C31H48O6 CC(C)[C@@H]1O[C@H](CC[C@H]1O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2 ZVRGIKKWQQVZGJ-RHFQWZMVSA-N (2S,3R,6R)-3,6-dihydro-2-iso-propyl-6-(Digitoxigenoxy)-2H-pyran-3-ol 1170946 N, Y 1.01 0.41 0.81 5 5.11153125 5 5.11153125 3.95054386499654 3.95054386499654 Yes 4.944 1.293880393353 1.16098738500346 C24H19NO5 CC(=O)O[C@H]1C=CC(=O)O[C@@H]1c2nc(oc2c3ccccc3)\C=C\c4ccccc4 UGUVJLODBDAACL-GGVUTAOPSA-N 2(E)-styryl-4-[(5'S,6'R)-5'-acetoxyl-5',6'-dihydro-2'H-pyran-2'-one-6'-yl]-5-phenyl-oxazole 1171014 N, Y 0.41 0.3975 0.0975 80 5.36626328125 80 5.36626328125 5.8512579463511 5.8512579463511 Yes 0.917112752582793 -0.4849946651011 C32H50O6 CC(C)C[C@@H]1O[C@H](CC[C@H]1O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2 QPRJKSZSXBGNML-ZMNYHHRKSA-N (2S,3R,6R)-3,6-dihydro-2-iso-butyl-6-(Digitoxigenoxy)-2H-pyran-3-ol 1171174 N, Y 0.81 0.61 0.21 5 5.62203125 5 5.62203125 4.35375 4.35375 Yes 1.29130778064887 1.26828125 C28H45N5O2 CN1CCN(CC1)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@@]5(C)[C@H]4C[C@@H]([C@@H]5OC(=O)C)n6ccnn6)C2 BFEOTQATXGSHGO-LREWKDIRSA-N 16beta-(1H-1,2,3-triazol-1-yl)-3beta-(4-Methylpiperazinyl)-5alpha-androstan-17beta-yl acetate 1171487 N, Y 1.01 0.464545454545455 0.282727272727273 11 6.04278125 11 6.04278125 5.89834451815804 5.89834451815804 Yes 4.34225011833131 1.02448767300678 0.144436731841961 C41H64O10 C[C@H]1O[C@@H](CC[C@@H]1O)O[C@H]2CC[C@@H](O[C@H]3CC[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C NZXPZEVMTNFFOI-VXAYXNIYSA-N 4-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-((2S,5S,6R)-5-((2R,5S,6R)-5-((2R,5S,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6-methyltetrahydro-2H-pyran-2-yloxy)-6-methyltetrahydro-2H-pyran-2-yloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one 1171491 N, Y 1.01 0.373636363636364 0.282727272727273 11 6.04278125 11 6.04278125 5.75972509750713 5.75972509750713 Yes 4.84902159230806 1.04914403859576 0.283056152492871 C41H64O10 C[C@@H]1O[C@H](CC[C@H]1O)O[C@@H]2CC[C@H](O[C@@H]3CC[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@H]3C)O[C@H]2C NZXPZEVMTNFFOI-GKQLOKQQSA-N 4-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-((2R,5R,6S)-5-((2S,5R,6S)-5-((2S,5R,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6-methyltetrahydro-2H-pyran-2-yloxy)-6-methyltetrahydro-2H-pyran-2-yloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one 1171492 Y 1.01 1.01 0.282727272727273 11 6.40266022727273 11 6.40266022727273 5.31630815377907 5.31630815377907 Yes 5.10241451183179 1.20434332286051 1.08635207349366 C29H44O8 C[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@@H](O)[C@@H](O)[C@@H]1O WQMLFJWIKARBFW-HCGNMXHKSA-N (2R,3S,4S,5S,6S)-3,4,5,6-tetrahydro-2-methyl-6-(Digitoxigenoxy)-2H-pyran-3,4,5-triol, 4-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one 1171567 Y 1.01 1.01 0.51 2 5.2740625 2 5.2740625 6.08210849440245 6.08210849440245 Yes 0.867143771745256 -0.80804599440245 C52H66N2O13 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CCCCCCC(=O)OC4C5CC6CC4CC(C6)(C5)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7 WVFJGLZHKWMFFW-SJMAMRKVSA-N (trans/cis)-1-{[(2R,3S)-N-(tert-Butoxycarbonyl)phenylisoserinyl]oxy}-4-adamantyl 8-oxo-8-(N-deacetylcolchicin-7-N-yl)octanoate 1171577 Y 0.51 1.01 1.01 2 5.3613625 2 5.3613625 4.03051577786619 4.03051577786619 Yes 1.33019265907411 1.33084672213381 C28H35NO8 COC(=O)CCCCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 CDSQSYBBMYNTFP-FQEVSTJZSA-N N-(7-Methoxy-7-oxoheptanoyl)-N-deacetylcolchicine 1171578 N, Y 0.51 0.51 0.51 2 6.97085982142857 2 6.97085982142857 5.12485860214186 5.12485860214186 Yes 1.36020529786231 1.84600121928671 C30H39NO8 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CCCCCC(=O)OC(C)C GNOMFAXWDWSQJM-QFIPXVFZSA-N N-(7-Isopropyloxy-7-oxoheptanoyl)-N-deacetylcolchicine 1171607 N, Y 1.01 0.100909090909091 0.282727272727273 11 6.07873952922078 11 6.07873952922078 4.7427864913949 4.7427864913949 Yes 4.71409455608313 1.28168104135613 1.33595303782588 C35H54O8 C[C@H]1O[C@@H](CC[C@@H]1O)O[C@H]2CC[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)C3)O[C@@H]2C ARBOQVAPCXRODO-UYGUNXCPSA-N 4-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-((2S,5S,6R)-5-((2R,5S,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6-methyltetrahydro-2H-pyran-2-yloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one 1171870 N, Y 1.01 0.135 0.76 8 7.53734821428572 8 7.53734821428572 4.95357768840779 4.95357768840779 Yes 1.52159685148865 2.58377052587793 C40H51NO15 CC(C)C(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)c2cccnc2)C(C)(C)\C=C\[C@@H](C)C(=O)[C@]3(C[C@@](C)(OC(=O)C)[C@H](OC(=O)C)[C@@H]3\C=C/1\COC(=O)C)OC(=O)C LXVCUUREWHBIOM-IICLPEKWSA-N Euphodendrophane F EUPHODENDROPHANE F 1171915 N, Y 1.01 0.635 0.385 8 7.797140625 8 7.797140625 4.02565464700129 4.02565464700129 Yes 1.93686277356357 3.77148597799871 C34H44O12 C[C@@H]1C=C2OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]3[C@H](OC(=O)C)[C@H]4[C@@H]5[C@@H](O)C(=O)[C@H]6C[C@@H]7O[C@@H]7[C@H](OC(=O)C)[C@]6(C)[C@H]5C[C@H](OC(=O)C)[C@]4(C)[C@@H]13 QPGVBFHVYONDKH-DSDDZLSXSA-N Taccalonolide E TACCALONOLIDE E 1171918 Y 1.01 1.01 0.41 5 8.48522767857144 5 8.48522767857144 5.29245530671348 5.29245530671348 Yes 1.60326865071641 3.19277237185796 C39H52O14 CC(C)CC(=O)O[C@H]1[C@H]2O[C@H]2C[C@]3(O)C(=O)[C@H](OC(=O)C)[C@@H]4[C@H](C[C@H](OC(=O)C)[C@@]5(C)[C@H]4[C@@H](OC(=O)C)[C@@H]6[C@@H]5[C@H](C)C=C7OC(=O)[C@@](C)(O)[C@]67C)[C@@]13C KZLSRGBNLVIVQO-PKZSBVJESA-N Taccalonolide T TACCALONOLIDE T 1171920 N, Y 1.01 0.41 0.41 5 6.77075 5 6.77075 5.02443859681602 5.02443859681602 Yes 1.3475634878473 1.74631140318398 C38H48O16 C[C@@H]1C=C2OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]3[C@H](OC(=O)C)[C@H]4[C@@H]5[C@@H](OC(=O)C)C(=O)[C@@]6(O)C[C@@H]7O[C@@H]7[C@H](OC(=O)C)[C@]6(C)[C@H]5[C@H](OC(=O)C)[C@H](OC(=O)C)[C@]4(C)[C@@H]13 XDBCKYNLFHSOPR-LKTKDFSHSA-N Taccalonolide AA TACCALONOLIDE AA 1172125 N, Y 0.938571428571429 0.224285714285714 0.152857142857143 14 4.84069993622449 14 5.06910677083333 4.25928699872272 4.88391666666667 Yes 1.03791835872848 0.185190104166663 C19H27NO5 CC(C)CCc1c(OCCCCC(=O)NO)ccc2CCC(=O)Oc12 PGKHQKXYZJECTA-UHFFFAOYSA-N N-Hydroxy-5-(3,4-dihydro-8-isopentyl-2-oxo-2H-chromen-7-yloxy)pentanamide 1172126 N, Y 0.938571428571429 0.438571428571429 0.152857142857143 14 4.88555931122449 14 5.12144270833333 3.68011547873493 3.13804901993084 Yes 1.6320467512793 1.98339368840249 C20H29NO5 CC(C)CCc1c(OCCCCCC(=O)NO)ccc2CCC(=O)Oc12 XYTFZUBBBMDWEN-UHFFFAOYSA-N N-Hydroxy-6-(3,4-dihydro-8-isopentyl-2-oxo-2H-chromen-7-yloxy)hexanamide 1172438 N, Y 0.565555555555556 0.565555555555556 0.343333333333333 9 5.08804464285714 9 5.08804464285714 5.40121653540297 5.40121653540297 Yes 0.942018267460098 -0.31317189254583 C23H24NO7P O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1CCCOP(=O)(Oc4ccccc4)Oc5ccccc5 CUYPPOIJGKBHRC-FXELSEDVSA-N Phosphoric acid 3-((1S,2R,6S,7R)-3,5-dioxo-10-oxa-4-aza-tricyclo[5.2.1.0*2,6*]dec-4-yl)-propyl ester diphenyl ester 1172441 N, Y 0.565555555555556 0.565555555555556 0.343333333333333 9 4.58149801587302 9 5.35699107142857 4.27562457037146 4.27562457037146 Yes 1.25291427796318 1.08136650105711 C26H28NO7P O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1[C@H]4CCCC[C@@H]4OP(=O)(Oc5ccccc5)Oc6ccccc6 SNXCICHRHYDNQF-FMWSTDPOSA-N Phosphoric acid-(3S,4S)-2-((1S,2R,6S,7R)-3,5-dioxo-10-oxa-4-aza-tricyclo[5.2.1.0*2,6*]dec-4-yl)-cyclohexyl ester diphenyl ester 1172496 Y 1.01 1.01 1.01 3 5.86790625 3 5.86790625 3.60479166666667 3.60479166666667 Yes 6.75333333333333 1.62780731665029 2.26311458333333 C37H40N4O11S COc1cc(cc(OC)c1OC(=O)N[C@@H](CCSC)C(=O)N2CCN(CC2)c3ccc(cc3)[N+](=O)[O-])[C@H]4[C@@H]5[C@H](COC5=O)Cc6cc7OCOc7cc46 KVYPAYCUCJEEQN-UWZSICEDSA-N {3-Methylsulfanyl-1-[(S)-4-(4-nitro-phenyl)-piperazine-1-carbonyl]-propyl}-carbamic acid 2,6-dimethoxy-4-((5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-phenyl ester 1172497 Y 1.01 1.01 1.01 3 6.30278273809524 3 6.30278273809524 4.50118421250741 4.50118421250741 Yes 6.81666666666667 1.40024989881146 1.80159852558783 C31H37N3O9S COc1cc(cc(OC)c1OC(=O)N[C@H](CCSC)C(=O)N2CCNCC2)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35 DHTRMESCXQVLFO-BFPLWUPNSA-N [3-Methylsulfanyl-1-((R)-piperazine-1-carbonyl)-propyl]-carbamic acid 2,6-dimethoxy-4-((5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-phenyl ester 1172571 N, Y 0.176666666666667 0.676666666666667 0.176666666666667 6 6.09910803571428 6 6.67126138392857 5.8033464042075 5.88743087015188 Yes 1.13313625774369 0.783830513776692 C27H30N10O3S CN1CCN(CC1)C(=O)C(=O)Nc2cc3c(Nc4cc(C)[nH]n4)nc(Sc5ccc(NC(=O)C6CC6)cc5)nn3c2 SCMPDMAJYNSKMW-UHFFFAOYSA-N N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(2-(4-methylpiperazin-1-yl)-2-oxoacetamido)pyrrolo[1,2-f][1,2,4]triazin-2-ylthio)phenyl)cyclopropanecarboxamide 1172586 N, Y 0.565555555555556 0.343333333333333 0.343333333333333 9 6.39158978174604 9 5.40748214285715 4.69495514815345 4.69495514815345 Yes 1.15176438799079 0.7125269947037 C15H18Cl6NO7P ClC(Cl)(Cl)COP(=O)(OCCCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O)OCC(Cl)(Cl)Cl PMOMBLNBQOHOHY-DTIDVZRVSA-N Phosphoric acid 3-((1S,2R,6S,7R)-3,5-dioxo-10-oxa-4-aza-tricyclo[5.2.1.0*2,6*]dec-4-yl)-propyl ester bis-(2,2,2-trichloro-ethyl)ester 1172721 Y 0.21 1.01 0.21 5 5.51834196428572 5 5.36416071428572 4.77531352643387 4.89843742663716 Yes 1.09507588789764 0.465723287648561 C23H24F2N8O2S Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(F)(F)C[C@H]4CO)cc3)nn5cccc25)n[nH]1 FZVCMCRNWSWUCG-INIZCTEOSA-N (S)-2-(4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl)-N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)pyrrolo[1,2-f][1,2,4]triazin-2-ylthio)phenyl)acetamide 1172957 N, Y 0.131212121212121 0.328181818181818 0.0403030303030303 66 5.28593493416306 66 5.26407388392857 4.6611481066414 4.6611481066414 No 4.7397940008672 1.12935134509631 0.60292577728717 C17H16F3N3O5S C[C@H]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)[N+](=O)[O-])C(F)(F)F)O1 GTUIRORNXIOHQR-VIFPVBQESA-N (S)-2-(2-Methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, (S)-2-(2-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one 1173227 Y 0.51 1.01 1.01 2 6.36685267857143 2 6.36685267857143 4.21157094308542 4.21157094308542 Yes 1.51175244691641 2.15528173548601 C23H22O9 COC(=O)\C=C\c1oc2c(O)c(OC)ccc2c1C(=O)c3cc(OC)c(OC)c(OC)c3 JCGSYRJDXGAGNI-CMDGGOBGSA-N (7-hydroxy-2-(3-hydroxy-3-methoxyprop-1-enyl)-6-methoxybenzofuran-3-yl)(3,4,5-trimethoxyphenyl)methanone 1173240 Y 0.676666666666667 1.01 1.01 3 6.53571875 3 6.53571875 5.13298006956361 5.13298006956361 Yes 1.27327958835337 1.40273868043639 C24H28N2O6 COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(oc2c1)N4CCN(C)CC4 BEHRRRCMHAADPI-UHFFFAOYSA-N 6-Methoxy-2-(4-N-methylpiperazino)-3-(3,4,5-trimethoxybenzoyl)benzo[b]furan 1173255 N, Y 0.539411764705882 0.157058823529412 0.0688235294117647 34 3.67251389180672 34 4.93691545758928 5.22734631544989 5.235 No 5.235 0.943059304219538 -0.298084542410717 C20H14FN3S Fc1ccc2c(c1)sc3nc(c(Cn4cccc4)n23)c5ccccc5 KASDKQIYQJXEJD-UHFFFAOYSA-N 3-(pyrrolidinomethyl)-2-phenyl-7-fluoro-imidazo[2,1-b]benzothiazole 1173963 N, Y 0.51 0.51 0.51 2 7.89391812108335 2 7.75337181030021 6.34284600268037 6.34284600268037 Yes 1.22238058546964 1.41052580761984 C57H81N9O10S2 CC[C@H]1NC(=O)[C@@]2(C)CSC(=N2)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc5ccccc5)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]6CSC1=N6)[C@@H](C)O FKVLMCJKLNRPEK-VLPKDPSOSA-N Grassypeptolide D GRASSYPEPTOLIDE D 1174965 N, Y 1.01 0.343333333333333 0.898888888888889 9 5.16224305555556 9 5.01496875 4.47481246272843 4.47481246272843 Yes 4.386 1.12071037429404 0.540156287271571 C27H38O5 C[C@@]12CO[C@@H](O[C@@H]1CC[C@@]3(C)[C@H]2CC[C@H]4C[C@@H]5C[C@]34CC[C@]5(O)CO)c6ccc(O)cc6 QXXWIRGFTIMWGL-WXAIGJAWSA-N Inflatin A INFLATIN A 1177149 N, Y 1.01 0.676666666666667 0.676666666666667 3 7.623078125 3 7.623078125 5.36379521841054 5.36379521841054 Yes 1.4212097618557 2.25928290658946 C25H23N3O9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](c4cc5OCOc5cc24)n6cc(nn6)C(=O)O UHZPDDUPJJMXPR-ITGOXPRASA-N 4-beta-(4-carboxyl-1,2,3-triazole)-podophyllotoxin 1177153 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.23992609126984 3 5.20312053571429 4.93409548743941 4.93409548743941 Yes 1.05452368097856 0.26902504827488 C31H27ClN4O8 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](c4cc5OCOc5cc24)n6cc(nn6)C(=O)Nc7ccccc7Cl FCOXHZQGRMKJKH-ZGZGDJBTSA-N 4-beta-[4-(2-chloro-phenyl-amino-carbonyl)-1,2,3-triazole]podophyllotoxin 1177731 N, Y 1.01 0.41 1.01 10 4.95140535714286 10 4.95140535714286 4.9354586545447 4.9354586545447 Yes 4.927 1.00323104775348 0.0159467025981552 C29H39ClN4 Cl.CCN(CC)CCCCNCc1nccc2c3ccccc3n(CCCc4ccccc4)c12 YJJZSEVACMCBII-UHFFFAOYSA-N 1-[N-(4-diethylamino)-butyl]-methylamino-9-(3-phenylpropyl)-beta-carboline tetrahydrochloride salt 1180021 Y 1.01 1.01 0.343333333333333 3 5.490203125 3 5.490203125 2.58702965078613 2.58702965078613 Yes 2.12220340162382 2.90317347421387 C29H32O14 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O[C@H]2Oc3cc4C(=O)c5ccccc5C(=O)c4c(O)c3C)[C@H](O)[C@H](O)[C@H]1O HDBMIIFMBFCYTK-XTNOXTFZSA-N 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6'-O-acetyl)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside 1180076 Y 1.01 1.01 0.51 2 5.16977232142858 2 5.16977232142858 6.66716811110999 6.66716811110999 Yes 0.775407524645105 -1.49739578968141 C36H37N3O12S COc1ccc(CC2N(CCc3cc(OC)c(OC)cc23)C(=O)CCC(=O)OCC#CCOc4no[n+]([O-])c4S(=O)(=O)c5ccccc5)cc1OC LUROHKCDQXJPEM-UHFFFAOYSA-N 4-(4-(4-(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutanoyloxy)but-2-ynyloxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1180084 N, Y 1.01 0.51 0.51 2 5.16977232142858 2 5.16977232142858 5.79022475949182 5.79022475949182 Yes 0.892844843881726 -0.62045243806324 C36H41N3O12S COc1ccc(CC2N(CCc3cc(OC)c(OC)cc23)C(=O)CCC(=O)OCCCCOc4no[n+]([O-])c4S(=O)(=O)c5ccccc5)cc1OC KXHXTHSHMZRIHF-UHFFFAOYSA-N 4-(4-(4-(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutanoyloxy)butoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1180204 N, Y 0.31188679245283 0.425094339622642 0.142075471698113 53 7.35188451819407 53 7.08310395408164 8.2771074021023 8.36459408844038 Yes 8.66004872388581 0.84679589699042 -1.28149013435874 C23H37N3O6S3 CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O VJXBYUITQBTTQM-DSRNDQRRSA-N Burkholdac B, Thailandepsin A THAILANDEPSIN A 1180722 Y Y 0.295714285714286 1.01 0.0258730158730159 63 6.9248005952381 63 ultrapotent 8.944625 6.92480059523809 5.14625391487577 5.14625391487577 No 7.3 1.34560025793155 1.77854668036232 C22H23NO4 COc1cc2c3CN4CCC[C@H]4[C@H](O)c3c5ccc(O)cc5c2cc1OC SBVBOLGVLBCFIL-AVRDEDQJSA-N (13aS,14R)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline-3,14-diol, SID399838 1180723 Y 1.01 1.01 0.343333333333333 3 5.8010818452381 3 5.8010818452381 4.49915899367262 4.49915899367262 Yes 6.09666666666667 1.28937026973184 1.30192285156548 C22H23NO4 COc1cc2c3CN4CCC[C@@H]4[C@@H](O)c3c5ccc(O)cc5c2cc1OC SBVBOLGVLBCFIL-XMSQKQJNSA-N (13aR,14S)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline-3,14-diol 1204048 N, Y 0.21 0.21 0.21 5 5.10806875 5 5.10806875 4.33963504405148 4.33963504405148 Yes 1.17707334790787 0.768433705948518 C22H28ClN3O2S Clc1ccc(cc1)C(N2CCN(CC2)S(=O)(=O)C3CCCCC3)c4cccnc4 SNBIGQYCRPLBAJ-UHFFFAOYSA-N 1-((4-chlorophenyl)(pyridin-3-yl)methyl)-4-(cyclohexylsulfonyl)piperazine, DNDI1435774 1244066 N, Y 0.224285714285714 0.724285714285714 0.152857142857143 14 5.03277901785714 14 5.03277901785714 5.5350548717781 5.55510135328927 Yes 0.905974292418112 -0.522322335432127 C26H28N4O3 CN(C)c1ccc(CNC(=O)C2(C)Cc3c(O2)nccc3c4cccc(NC(=O)C)c4)cc1 IDSCYNWYQKAQNR-UHFFFAOYSA-N SID103059881 1238077 N, Y 0.0933333333333333 0.26 0.176666666666667 12 5.16645982142857 12 5.10898376623377 4.06724810751206 3.94203640163134 Yes 1.296026531901 1.16694736460243 C20H25N9O3 CN(Cc1c(nnn1c2nonc2N)C(=O)N\N=C\c3ccccc3O)C4CCCCC4 ICVXHANKWSMDRE-SSDVNMTOSA-N SID103158742 1230736 N, Y 0.0766666666666667 0.476666666666667 0.0766666666666667 15 5.5370625 15 5.52008035714286 4.62726214171143 4.58724681866289 No 1.2033536836703 0.932833538479968 C24H20N2O5S2 Cc1ccc(cc1)S(=O)(=O)NC2=C\C(=N/S(=O)(=O)c3ccc(C)cc3)\c4ccccc4C2=O XJKZVNSDVBKDDF-YYDJUVGSSA-N SID103163603 1217590 N, Y 1.01 0.51 1.01 2 6.59603125 2 6.59603125 4.51161748513543 4.51161748513543 Yes 1.46201030378399 2.08441376486457 C23H25N3O8 CCOC(=O)N1C(CC23C(N(C)c4ccccc24)C(=C(N=C13)C(=O)OC)C(=O)OC)C(=O)OC IADBSYLLQNLZJS-UHFFFAOYSA-N SID104233518 1242131 N, Y 0.76 0.26 0.26 4 6.52645982142857 4 6.6831994047619 2.94013759233229 2.55075 Yes 2.62009189640769 4.1324494047619 C22H23N7O6S CN(C)c1cccc2c(cccc12)S(=O)(=O)NC(=O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45 RZPLUJORGDMCSP-RQXXJAGISA-N SID121284912 1218532 N, Y 0.81 0.943333333333333 0.876666666666667 15 6.43229761904763 15 6.43229761904763 4.07884366050226 3.63009075082018 Yes 1.77193851630137 2.80220686822745 C51H82N8O12 CC[C@H](C)C1OC(=O)[C@@H](C)[C@@H](CC)NC(=O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)C(C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CNC(=O)[C@H](CC(C)C)N(C)C(=O)CNC1=O MKKWMLGEOYGWEO-RZTYLXOMSA-N SID121285141 1232637 N, Y 0.152857142857143 0.724285714285714 0.152857142857143 7 5.21318303571429 7 5.21318303571429 4.37062231418071 4.57935163258541 Yes 1.13841073016073 0.633831403128876 C24H29N7O CCC(N1CCC2(CC1)N(CNC2=O)c3ccccc3)c4nnnn4Cc5ccccc5 MBROEKYLYYCEBX-UHFFFAOYSA-N SID121285476 1208381 N, Y 0.0869230769230769 0.0869230769230769 0.779230769230769 13 5.68180048076923 13 5.64136979166667 4.78219813659011 4.755564333562 Yes 1.18626715905264 0.885805458104668 C30H39N5O3S CC(C)C1N(Cc2ccc(cc2)c3ccccc3)[S+](=O)([O-])CCN(Cc4cn(CC5CCCCC5)nn4)C1=O ATFWUWMCCYSVTG-UHFFFAOYSA-N SID124350683, SID99357131 1797621 N, Y 0.191818181818182 0.919090909090909 1.01 11 6.74782840909091 11 6.74782840909091 5.12933484485773 5.37762553903614 Yes 1.25479700289811 1.37020287005477 C30H42O8 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@@H](CC[C@@]5(O)[C@@H]4CCC3=C2)C6=COC(=O)C=C6)[C@H](O)[C@H](O)[C@H]1O MYEJFUXQJGHEQK-MXOQEAQRSA-N SID124882270 1234540 N, Y 0.121111111111111 0.454444444444444 1.01 9 7.18074685606301 9 7.18074685606301 3.7886491678805 3.85031798606254 Yes 1.86497501818188 3.33042887000047 C53H78O24 CO[C@@H]([C@@H]1Cc2cc3cc(C[C@H]4C[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@@H]6C[C@H](O[C@@H]7C[C@H](O[C@@H]8C[C@](O)(CO)[C@@H](O)[C@H](C)O8)[C@@H](O)[C@H](C)O7)[C@@H](O)[C@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O YYLMAPWKLCSQNP-DEYULTRXSA-N SID124892386 1223562 N, Y 0.954444444444444 0.676666666666667 0.676666666666667 18 8.034125 18 8.034125 3.98467630252123 3.74050375290967 Yes 2.14787246069474 4.29362124709033 C42H67NO16 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C[C@@H]2OC2\C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1OC3OC(C)C(OC4CC(C)(O)C(OC(=O)CC(C)C)C(C)O4)C(C3O)N(C)C)OC(=O)C FQVHOULQCKDUCY-BMSLMFARSA-N SID124893648, SID50125827 1242923 N, Y 0.0933333333333333 0.926666666666667 0.0933333333333333 12 4.97926785714286 12 4.97926785714286 3.35104729694016 3.33748703916224 Yes 1.49192125653699 1.64178081798062 C27H35N5O2 COc1cc2nc(nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC)N5CCCCC5 SRRRFZBOHFCCKT-UHFFFAOYSA-N N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(piperidin-1-yl)quinazolin-4-amine, SID124896673 1799223 N, Y 0.828181818181818 0.191818181818182 1.01 11 8.40311607142857 11 8.40311607142857 4.15750515612509 4.09742002435705 Yes 2.05083101597502 4.30569604707152 C37H36N2O10S3 CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccc(O)cc5S(=O)(=O)O VVJKKKDJADMKNM-UHFFFAOYSA-N SID124898733 1214046 N, Y 0.0969565217391304 0.140434782608696 0.0752173913043478 46 5.09826464965062 46 5.08049798068936 5.39396344797184 5.43517974659154 No 0.934743323599445 -0.354681765902176 C25H24N6O2 Nc1ncnc2c1c(nn2[C@@H]3CCCN(C3)C(=O)C=C)c4ccc(Oc5ccccc5)cc4 XYFPWWZEPKGCCK-GOSISDBHSA-N (R)-1-(3-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, (R)-1-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one, IBRUTINIB, Ibrutinib, SID124898784, SID174007139, ibrutinib IBRUTINIB 1208171 N, Y 0.81 0.21 0.81 5 6.85658839285714 5 6.85658839285714 5.62916892654116 5.91133020083017 Yes 1.1599061733845 0.945258192026969 C39H62ClN17O7 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)Cn4cc(CCCN=C(N)N)nn4)n5cc(CCC(=O)O)nn5 REFPSDVNUOWDPQ-OJYUPXFASA-N SID14728759 1220449 N, Y 1.01 0.76 1.01 4 5.700125 4 5.700125 6.28435318981262 6.39984815274338 Yes 0.89066566330274 -0.69972315274338 C43H64N8O9 CC(C)C[C@@H](C(=O)OC(C)(C)C)n1cc(nn1)c2cc(cc(c2)c3cn(nn3)[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N4CCN(CC4)C(=O)OC(C)(C)C HJEAQRLYMABAPH-HEVIKAOCSA-N SID24708124 1205423 N, Y 0.11 0.71 0.31 10 5.35871875 10 5.35871875 4.80715231422942 4.78816502614952 Yes 1.11915916029095 0.57055372385048 C22H23N3O4S CCOc1ccccc1N(CC(=O)Nc2cccnc2)S(=O)(=O)c3ccc(C)cc3 ICVQJRXQVLLDHG-UHFFFAOYSA-N SID24781049 1547932 N, Y 0.100909090909091 0.282727272727273 0.191818181818182 11 5.27567207792208 11 5.25276339285714 2.22636904891332 2.23736359261804 Yes 2.34774687949161 3.0153998002391 C20H25NO6S CC(=O)c1ccc(cc1)[C@H]2C[C@@]34CN(C(=O)OC(C)(C)C)S(=O)(=O)[C@H]3C[C@H]2O4 AKRMFIDIWOXTQA-NHAYFPRASA-N SID26732394 1234444 Y 1.01 1.01 1.01 2 6.1669375 2 6.1669375 4.48979021192224 4.48979021192224 Yes 1.37354691620652 1.67714728807776 C46H77NO17 CCC1OC(=O)CC(O)C(C)[C@@H](O[C@@H]2OC(C)[C@H](O[C@@H]3C[C@@](C)(O)C(O)C(C)O3)C(C2O)N(C)C)[C@H](CC=O)CC(C)C(=O)\C=C\C(=C\[C@@H]1COC4OC(C)C(O)C(OC)[C@@H]4OC)\C WBPYTXDJUQJLPQ-JYXSTEBSSA-N SID26749029 36452 Y 0.843333333333333 1.01 1.01 6 6.97072569444444 6 6.81546875 5.41632064404158 5.89809115123736 Yes 1.155538050403 0.91737759876264 C31H51NO9 CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)CC(C2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\[C@]3(C)OC3C1C IUPCWCLVECYZRV-KHTBHGMKSA-N SID26756997 1219773 Y 0.957368421052631 1.01 0.904736842105263 19 6.6748125 19 6.6748125 3.86019068241403 3.74151600811919 Yes 1.78398608625901 2.93329649188081 C50H75NO14 CC[C@H](C)C1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@H](NC(=O)C)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C ZKWQQXZUCOBISE-PGUPVMQBSA-N SID26757195 1224423 Y 0.976292134831461 1.01 0.953820224719101 89 7.5325625 89 7.53256250000001 4.51716770759984 4.47136070759022 Yes 1.68462421007845 3.06120179240979 C56H81NO15 CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C.OC(=O)c8ccccc8 GCKZANITAMOIAR-XWVCPFKXSA-N SID144211104, SID26757855 1234054 N, Y 1.01 0.51 0.385 8 8.4761949404762 8 8.4761949404762 3.81908419992936 3.81908419992936 Yes 2.21943128162322 4.65711074054684 C39H69NO14 CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@@H](C)[C@H](O[C@@H]3OC(C)CC(C3OC(=O)CC)N(C)C)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O LDPQBQHLRNRTEU-DTJCIDMFSA-N SID29216204 1211504 N, Y 1.01 0.51 1.01 2 7.55221875000001 2 7.55221875000001 4.20307346101701 4.20307346101701 Yes 1.7968324417943 3.349145288983 C38H62ClN15O6 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)Cn4cc(CCO)nn4)n5cc(CCCCN)nn5 LDSOOIDGNXTQMU-QPBJJKLLSA-N SID56422000 1246835 N, Y 1.01 0.51 1.01 2 7.43756250000001 2 7.43756250000001 5.34812303042106 5.34812303042106 Yes 1.39068650023454 2.08943946957895 C39H64ClN15O6 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)Cn4cc(CC(C)O)nn4)n5cc(CCCCN)nn5 QRLRWGIFHIFNIQ-KRJYIPAISA-N SID56422001 1237101 N, Y 1.01 0.676666666666667 1.01 3 7.43756250000001 3 7.43756250000001 4.53708655265693 4.53708655265693 Yes 1.63928159925549 2.90047594734308 C40H62N14O8 CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](C(C)C)n4cc(CCO)nn4)n5cc(CCC(=O)O)nn5 VYBIAIAISMKDBK-RCTKZWLUSA-N SID56422019 1234607 Y 1.01 1.01 1.01 2 7.43756250000001 2 7.43756250000001 5.16897429362767 5.16897429362767 Yes 1.43888556558872 2.26858820637234 C39H64ClN15O6 Cl.CCCCc1cn(nn1)[C@@H](CCCCN)C(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)Cn5cc(CC(C)O)nn5 OCIBEDIVIFOADU-GNKIJJCQSA-N SID56422023 1221207 N, Y 1.01 0.343333333333333 1.01 3 6.38954017857144 3 6.38954017857144 3.60114869439707 2.64130657200982 Yes 2.41908313343177 3.74823360656162 C43H72N12O8 NCCCCCc1cn(nn1)[C@H](CCC(=O)O)C(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCOCC4 OSQMIVXSXODTPE-DIPNUNPCSA-N SID56436704 1218287 N, Y 0.676666666666667 0.51 1.01 6 6.81798214285714 6 6.81798214285714 3.86609508655887 3.71718383475348 Yes 1.83417943420312 3.10079830810366 C43H73ClN18O6 Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](CCCCN)n4cc(CC(C)O)nn4)n5cc(CCCN=C(N)N)nn5 CBKHMLMOHOUJHJ-BJKIPEGTSA-N SID57255498 1228698 N, Y 0.26 0.76 0.385 8 5.8671640625 8 5.79264583333333 4.05396190241148 3.95644500308074 Yes 1.46410371654928 1.83620083025259 C25H33N3O5S COc1ccc(cc1)C(CNC(=O)c2ccc(OC)c(c2)S(=O)(=O)N3CCCC3)N4CCCC4 CDWSHTIYNLVRAA-UHFFFAOYSA-N SID57256384 1242297 N, Y 1.01 0.76 1.01 4 7.02917433035715 4 7.01401339285715 3.47352949228682 3.36645891783433 Yes 2.08349888237143 3.64755447502282 C42H71ClN16O6 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)O)n4cc(CCCCN)nn4)n5cc(CCCCN)nn5 AOTIMJVDAYKIAC-LUVYUQMLSA-N SID57257274 1229946 N, Y 0.21 0.91 0.56 20 5.90650696428571 20 5.8816689484127 4.48709134154765 4.42870616071135 Yes 1.32807839016079 1.45296278770135 C20H24ClN3O6S3 Clc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)Cc3ccc(s3)S(=O)(=O)N4CCOCC4 YTNXXBGJZHLMFF-UHFFFAOYSA-N SID57257470 1220352 Y 0.176666666666667 1.01 0.343333333333333 6 4.99651116071428 6 5.01270535714286 4.08748145778547 4.08715465488557 Yes 1.22645355520152 0.925550702257288 C18H30N4O5S2 COCCN(CCOC)C(=O)CSc1ccc(cn1)S(=O)(=O)N2CCN(C)CC2 MOEQOSIOGYWFEG-UHFFFAOYSA-N SID57260764 1226096 N, Y 0.21 0.41 0.41 5 5.28484479166667 5 5.36085807291667 4.62769241269621 4.63696864574553 Yes 1.15611264221838 0.723889427171139 C18H18N2O5S3 COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2C)cc1 NXPAJSRHKSVLCF-UHFFFAOYSA-N SID57268050 1221132 N, Y 0.867142857142857 0.438571428571429 0.867142857142857 7 8.25672767857143 7 8.25672767857143 5.12389031335001 5.12441940387488 Yes 1.61125134924125 3.13230827469655 C52H76O15 CC(CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C)C%12OCCO%12 PXMJJBXNBVRFRL-IWYHKUIOSA-N SID81066868 1222935 N, Y 1.01 0.676666666666667 1.01 6 8.072 6 8.072 4.67430061030355 4.6412978240819 Yes 1.73916872089473 3.4307021759181 C54H76O17 C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC5CC[C@@]6(C)O[C@@]7(C)CC8OC9CC%10O[C@@]%11(C)C(O)CC(CC(=C)COC(=O)CCC(=O)O)OC%11CC%10OC9\C=C/C[C@@]8(C)OC7CC6OC15 LLTJUTCMMGDRCC-FWRFQBNHSA-N SID81066871 1233170 N, Y 0.21 0.41 0.21 5 5.0473125 5 5.0473125 4.59051966524918 4.581134704177 Yes 1.10176033361297 0.466177795823 C31H38N4O5 O=C(Cc1ccc(NC(=O)C2CCN(CC2)C(=O)C3CCCC3)cc1)Nc4ccc(cc4)C(=O)N5CCOCC5 CUZYXYIPRMNGRR-UHFFFAOYSA-N SID89855076 1246861 Y Y 0.237272727272727 1.01 0.0668181818181818 88 6.12357971117424 88 potent 6.47975 6.08824583333333 2.49157193673351 2.19682301623059 No 2 2.77138658342165 3.89142281710274 C18H13BrClN5O3 Nc1ccccc1C(=O)NC(=O)Nc2ccc(Oc3ncc(Br)cn3)c(Cl)c2 LRPFTPYFADHGQJ-UHFFFAOYSA-N SID499861, SID92763366 1243824 Y N, Y 0.202307692307692 0.958717948717949 0.0356410256410256 78 6.46806341288919 78 potent 6.65525 6.46890400390625 2.89539665715011 2.90448531002457 No 2.22721181669586 3.56441869388168 C17H18N2O2 COc1cc(C)c(cc1C)C2NC(=O)c3ccccc3N2 GHUXDCRYHKWJLP-UHFFFAOYSA-N SID433475, SID92764036 1240947 Y Y 0.195185185185185 1.01 0.0593827160493827 81 5.68199463918283 81 potent 6.42657142857143 6.06314529761905 2.42992346914482 2.29217581933289 No 2 2.64514844213986 3.77096947828616 C21H18N2O2 O=C1NC(Nc2ccccc12)c3cccc(OCc4ccccc4)c3 UFQXXOKTNXKMSO-UHFFFAOYSA-N 2-(3-(benzyloxy)phenyl)-2,3-dihydroquinazolin-4(1H)-one, SID445484, SID92764055 1233950 Y N, Y 0.225189873417722 0.883417721518987 0.0732911392405063 79 5.53476403424503 79 potent 6.518 6.34293452772556 2.27594974190362 2.10690241064831 No 2 3.01054975098433 4.23603211707725 C19H12O7 O=C1OCC2=C1C(c3ccc4OCOc4c3)c5cc6OCOc6cc5O2 KWSRNFODVVETLY-UHFFFAOYSA-N SID511160, SID92764157 1213690 Y N, Y 0.256753246753247 0.958051948051948 0.0749350649350649 77 4.63915748782468 77 potent 7.167125 6.7161576171875 3.13250193262632 2.91768983565727 No 2.30187511198377 3.79846778153023 C20H16O8 COc1cc(cc(OC)c1O)C2C3=C(COC3=O)Oc4cc5OCOc5cc24 HNPAUHGGUIWVHL-UHFFFAOYSA-N SID513149, SID92764246 1216008 Y N, Y 0.207368421052632 0.838947368421053 0.0494736842105263 76 5.22305310150376 76 mild 6.165 5.71418571428572 2.1819698098176 2.10226972877867 No 2 2.71810302743855 3.61191598550705 C27H27NO8 COc1cc(cc(OC)c1OC)C2C(C)C(Nc3ccc(cc3)C(=O)O)Oc4cc5OCOc5cc24 JHSXJMVGOLVTFP-UHFFFAOYSA-N SID515986, SID92764279 1234456 Y N, Y 0.21 0.983333333333333 0.0633333333333333 75 5.07821259226191 75 potent 6.52825 5.96443565476191 2.58287856300131 2.33674141820245 No 2 2.55245856828698 3.62769423655946 C19H14O7 COc1cc(ccc1O)C2C3=C(COC3=O)Oc4cc5OCOc5cc24 BAAZAAOLHHFWJV-UHFFFAOYSA-N SID515988, SID92764280 1236020 Y N, Y 0.219302325581395 0.916976744186046 0.0797674418604651 86 6.38626635174419 86 mild 6.054125 6.10946691176471 2.21913576507817 2.0890625 No 2 2.92450173786792 4.02040441176471 C22H22BrClN6O4 Cl.CC(N)C(=O)Nc1ccccc1C(=O)NC(=O)Nc2ccc(Oc3ncc(Br)cn3)c(C)c2 OFZMGVFPIDGXSA-UHFFFAOYSA-N SID506267, SID92764780 1211510 Y 0.9475 1.01 0.635 16 7.82840792410714 16 7.82840792410714 4.61324948652897 4.47451409178876 Yes 1.74955487087931 3.35389383231839 C39H43N5O12S COc1ccc(CNC(=O)O[C@H]2CN3N([C@H](CN(CC#C)S(=O)(=O)c4ccc(C)cc4)[C@H]2OC(=O)NCc5ccc(OC)c(OC)c5)C(=O)C=CC3=O)cc1OC KPDBOOSYEYBVRM-TXHMWKTDSA-N SID99357377 1216356 Y 0.724285714285714 1.01 1.01 7 7.53734630102041 7 7.53734630102041 4.21121906429121 4.26666897005187 Yes 1.76656458561133 3.27067733096854 C35H43N5O12S CC(C)OC(=O)N1C[C@H](OC(=O)NCc2occc2)[C@H](OC(=O)NCc3occc3)[C@@H](CN(CC#C)S(=O)(=O)c4ccc(C)cc4)N1C(=O)OC(C)C MIHIDNIXVFTGPI-MJSOWUPRSA-N SID99359755 1224416 N, Y 0.676666666666667 0.121111111111111 0.898888888888889 9 5.27866666666667 9 5.27866666666667 4.60301187473827 4.49651951349723 Yes 1.17394501476568 0.782147153169436 C33H45N3O10S COC(=O)[C@@H]1C[C@@H](OC(=O)NC2CCCC2)[C@@H](OC(=O)NC3CCCC3)[C@H](CN(CC#C)S(=O)(=O)c4ccc(C)cc4)[C@@H]1C(=O)OC VYLDWNSIQQWPJI-JPHCZMGXSA-N SID99359761 1239866 Y 1.01 1.01 1.01 7 7.39812500000002 7 7.39812500000002 4.32501605644306 4.17490833343865 Yes 1.7720448951526 3.22321666656137 C41H64O13 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C WDJUZGPOPHTGOT-BNHFEGKLSA-N SID99455401 1225417 N, Y 0.218333333333333 0.676666666666667 0.0933333333333333 24 5.40285062003968 24 5.45251052018634 4.76836281386742 4.71559672420996 Yes 1.15627158959396 0.736913795976376 C25H24N4O5 COc1cc(cc(OC)c1OC)c2cnc3c(NC=O)cc(cn23)c4cccc(NC(=O)C)c4 OTFHCHAOKVGXDR-UHFFFAOYSA-N SID99494427 1378669 N, Y 0.995714285714286 1.00285714285714 0.981428571428571 280 8.46495773809525 280 8.46471166797012 4.30062758011121 4.3096561871949 Yes 1.96412690486099 4.15505548077522 C40H67NO14 CO[C@H]1[C@H](O)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]2O)N(C)C IEMDOFXTVAPVLX-YWQHLDGFSA-N Kitasamycin, Leucomycin A1, Leucomycin V KITASAMYCIN 1248989 N, Y 1.01 0.609264705882353 1.01 272 7.75287706801471 272 7.75287706801471 5.44347928404856 5.44843343328858 Yes 1.42295527016014 2.30444363472613 C47H80O17 CO[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]2[C@]3(C)CC[C@@H](O3)[C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@H](O5)[C@@H](C)[C@@H]6O[C@](O)(CC(=O)O)[C@@H](C)[C@H](OC)[C@H]6OC)O4)[C@H]7O[C@](C)(O)[C@H](C)C[C@@H]7C)O[C@@H](C)[C@@H]1OC RWVUEZAROXKXRT-VQLSFVLHSA-N Lysergol LYSERGOL 1378077 N, Y 1.01 0.517352941176471 1.01 272 7.75287706801471 272 7.75287706801471 5.29305600364046 5.29690503309996 Yes 1.46366170802904 2.45597203491475 C47H83NO17 N.CO[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]2[C@]3(C)CC[C@@H](O3)[C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@H](O5)[C@@H](C)[C@@H]6O[C@](O)(CC(=O)O)[C@@H](C)[C@H](OC)[C@H]6OC)O4)[C@H]7O[C@](C)(O)[C@H](C)C[C@@H]7C)O[C@@H](C)[C@@H]1OC WQGJEAMPBSZCIF-HKSLRPGUSA-N Maduramicin MADURAMICIN 1249558 Y 0.51 1.01 0.51 2 5.52558482142857 2 5.42517857142857 4.927178747969 5.51219721986737 Yes 0.984213437043732 -0.0870186484388 C41H30Cl2F16N4O8S2 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 MWKWXYKIRANZIY-UHFFFAOYSA-L 4,4'-(2,2'-(4,4'-(perfluoropropane-2,2-diyl)bis(4,1-phenylene))bis(5-(perfluoroethyl)oxazole-4,2-diyl))bis(1-(2-chloroethyl)pyridinium)methanesulfonate 1249747 N, Y 0.61 0.21 0.21 5 6.54588392857144 5 6.54588392857144 5.53037580514793 5.53037580514793 Yes 1.18362371007016 1.01550812342351 C34H33BrN2O12 CCCC(=O)c1ccc2NC(=O)\C(=C/3\C(=O)N([C@@H]4O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4OC(=O)C)c5ccc(Br)cc35)\c2c1 WLCPXWNRZRWOMH-JSCDXAERSA-N Acetic acid(2R,3R,4S,5R,6R)-4,5-diacetoxy-6-acetoxymethyl-2-(5-bromo-5'-butyryl-2,2'-dioxo-1',2'-dihydro-[3,3']biindolyliden-1-yl)-tetrahydro-pyran-3-ylester 1250297 N, Y 0.76 0.26 0.26 4 5.69589322365455 4 7.24314413172878 5.14671455985446 5.14671455985446 Yes 5.45333333333333 1.40733356153593 2.09642957187432 C14H11NO3Se COc1ccc2NC(=CC(=O)c2c1O)C3=CC=C[Se]3 ORDGYVYKGIWIDF-UHFFFAOYSA-N 5-Hydroxy-6-methoxy-2-(selenophen-2-yl)quinolin-4-one 1250299 N, Y 0.76 0.26 0.26 4 3.88858899089092 4 6.74313020833333 4.66095601640378 4.66095601640378 Yes 4.70401999710932 1.44672684844087 2.08217419192955 C16H15NO3Se COc1ccc2NC(=CC(=O)c2c1OC)C3=CC=C(C)[Se]3 KVSZULKTTPWHIZ-UHFFFAOYSA-N 5,6-Dimethoxy-2-(5-methylselenophen-2-yl)quinolin-4-one 1250301 N, Y 0.76 0.51 0.26 4 6.01043966199405 4 7.03598877458592 5.0094731249712 5.0094731249712 Yes 5.7 1.4045366846092 2.02651564961472 C15H13NO2Se COc1ccc2NC(=CC(=O)c2c1)C3=CC=C(C)[Se]3 MBZLGAJIDMTDFP-UHFFFAOYSA-N 6-Methoxy-2-(5-methylselenophen-2-yl)quinolin-4-one 1250302 N, Y 0.76 0.51 0.26 4 5.50115946289138 4 7.24314413172878 5.18112056610869 5.18112056610869 Yes 5.63333333333333 1.39798795247276 2.06202356562009 C14H9NO3Se O=C1C=C(Nc2cc3OCOc3cc12)C4=C[Se]C=C4 MWUNIXYCACCFHL-UHFFFAOYSA-N 6,7-Methylenedioxy-2-(selenophen-3-yl)quinolin-4-one 1250306 N, Y 0.76 0.51 0.26 4 5.77010019667473 4 7.53997202380952 5.12278712923468 5.12278712923468 Yes 5.5 1.47184956813459 2.41718489457484 C14H11NO3Se COc1ccc2NC(=CC(=O)c2c1O)C3=C[Se]C=C3 LYSDOXJQSJMXCE-UHFFFAOYSA-N 5-Hydroxy-6-methoxy-2-(selenophen-3-yl)quinolin-4-one 1250307 N, Y 0.76 0.26 0.26 4 4.87954530781108 4 5.22067303240741 5.06145915525245 5.06145915525245 Yes 5.59666666666667 1.03145612209272 0.15921387715496 C14H11NO2Se COc1ccc2NC(=CC(=O)c2c1)C3=C[Se]C=C3 QCAFTZFIDINMMP-UHFFFAOYSA-N 6-Methoxy-2-(selenophen-3-yl)quinolin-4-one 1250312 N, Y 0.0933333333333333 0.593333333333333 0.0933333333333333 12 5.54413385416667 12 5.443484375 4.40678359293939 4.45402565282602 Yes 1.22214930925379 0.98945872217398 C20H13N3O2 Oc1ccc2[nH]c3c(nccc3c2c1)C(=O)c4c[nH]c5ccccc45 XKBPNDQEYIFWNY-UHFFFAOYSA-N (1H-indol-3-yl)-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-methanone 1262119 N, Y 0.581428571428571 0.152857142857143 0.867142857142857 7 5.12404553571429 7 5.12404553571429 4.54573703341316 4.54573703341316 Yes 4.30102999566398 1.1272199641225 0.57830850230113 C21H25N5O3 Cc1[nH]c(\C=C\2/C(=O)Nc3ncccc23)c(C)c1C(=O)N4CCN(CCO)CC4 QOXBYTLMWVKWGD-VBKFSLOCSA-N (Z)-3-((4-(4-(2-Hydroxyethyl)piperazine-1-carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-1H-pyrrolo[2,3-b]pyridin-2(3H)-one 1262121 N, Y 0.581428571428571 0.867142857142857 0.867142857142857 7 5.12404553571429 7 5.12404553571429 4.55192346633505 4.55192346633505 Yes 4.43051499783199 1.12568798083064 0.57212206937924 C21H25N5O3 Cc1[nH]c(\C=C\2/C(=O)Nc3ncccc23)c(C)c1C(=O)NCCN4CCOCC4 QKVUOSXYMJZKAI-VBKFSLOCSA-N (Z)-2,4-Dimethyl-N-(2-morpholinoethyl)-5-((2-oxo-1H-pyrrolo[2,3-b]pyridin-3(2H)-ylidene)methyl)-1H-pyrrole-3-carboxamide 1263160 N, Y 0.51 0.51 0.51 2 4.3486875 2 5.6550625 5.68309031125752 5.68309031125752 Yes 0.99506820942085 -0.0280278112575205 C33H48N2O7 C[C@H](\C=C(\C)/C=C/NC(=O)C=C(C)C)[C@H]1C\C(=C\C=C\CC[C@H](OC(=O)N)[C@@H](O)\C=C\[C@@H](O)CCC\C=C\C(=O)O1)\C HEOKDDVDVGNHMR-YRFNEGEBSA-N Palmerolide G PALMEROLIDE G 1264397 N, Y 0.926666666666667 0.676666666666667 0.0933333333333333 12 5.33647767857143 12 5.33647767857143 4.46053539600946 4.46053539600946 Yes 4.94888888888889 1.19637604116887 0.875942282561968 C33H36N2O2S C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2N5C(=S)N(C(=O)c6ccccc56)c7ccccc7 KZXGGBQUHJHLQD-SXYDXYRXSA-N 1-((8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-phenyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one 1264657 Y 1.01 1.01 0.724285714285714 7 6.03982142857143 7 6.03982142857143 5.78444171447429 5.78444171447429 Yes 1.04414941436061 0.25537971409714 C54H80N2O12 C[C@@H]1O[C@H](OC\C=C\2/CC[C@H]3[C@@H]4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](CC[C@H]9[C@@H]%10CC\C(=C/CO[C@H]%11O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%11O)\[C@@]%10(C)C[C@H](O)[C@H]89)Cc7nc6C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)[C@H](O)[C@H](O)[C@H]1O GUIUPWKOBVQBKV-MMMXJEBRSA-N (2S,3R,4R,5R,6S)-2-{2- [(5S,6S,7S,9S,10E,13S,14S,17S,23S,24S,25S,27S,28E,31S,32S,35S)- 7,25-dihydroxy-5,9,23,27-tetramethyl-28-(2- {[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2- yl]oxy}ethylidene)-2,20- diazanonacyclo[19.15.0.0^{3,19}.0^{5,17}.0^{6,14}.0^{9,13}.0^{23,35}.0^{24,32}.0^{27,31}]hexatriaconta- 1,3(19),20-trien-10-ylidene]ethoxy}-6-methyloxane- 3,4,5-triol 1264669 Y 1.01 1.01 1.01 3 5.87963541666667 3 5.87963541666667 2.70963325852802 2.70963325852802 Yes 2.16990081523457 3.17000215813865 C21H17NO8 COc1cc(C2C3=C(COC3=O)Nc4cc5OCOc5cc24)c(OC)c6OCOc16 XQMLDNKRHRAYIH-UHFFFAOYSA-N 9-(4,7-Dimethoxy-1,3-benzodioxol-5-yl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one 1264670 Y 1.01 1.01 1.01 3 7.66215625000004 3 7.66215625000004 4.0087145198784 4.0087145198784 Yes 1.91137488389482 3.65344173012164 C21H17NO8 COc1c(OC)c(cc2OCOc12)C3C4=C(COC4=O)Nc5cc6OCOc6cc35 XYQPEZOSAKFYDG-UHFFFAOYSA-N 9-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-6,9-dihydro-[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one 1264711 N, Y 0.176666666666667 0.676666666666667 0.176666666666667 6 7.853446875 6 7.853446875 5.29337552264727 5.29337552264727 Yes 1.48363682897608 2.56007135235273 C29H31F2NO4S2 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc5nc6ccccc6s5 LDEMFGNHMOFJQZ-WLUKJSDMSA-N (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-(benzo[d]thiazol-2-ylthio)acetyl)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one 1264831 N, Y 0.61 0.81 0.61 5 6.7533125 5 6.96934375000001 3.97644075852436 3.97644075852436 Yes 1.75265876526884 2.99290299147565 C21H17NO8 COc1cc(cc2OCOc12)C3C4=C(COC4=O)Nc5cc6OCOc6c(OC)c35 DLKHGYCKOWOIKO-UHFFFAOYSA-N 10-Methoxy-9-(7-methoxy-1,3-benzodioxol-5-yl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one 1264832 N, Y 1.01 0.343333333333333 1.01 3 5.11910803571429 3 5.11910803571429 5.76537591044528 5.76537591044528 Yes 0.887905336135996 -0.64626787473099 C20H17NO6 COc1ccc(cc1)C2C3=C(COC3=O)Nc4cc5OCOc5c(OC)c24 JMXMMVWAHHSVJL-UHFFFAOYSA-N 10-Methoxy-9-(4-methoxyphenyl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one 1264834 Y 0.898888888888889 1.01 0.676666666666667 9 6.13291865079366 9 6.73707142857145 5.64001432961088 5.64001432961088 Yes 1.19451317582668 1.09705709896057 C21H17NO7 COc1cc(cc2OCOc12)C3C4=C(COC4=O)Nc5cc6OCCOc6cc35 YOHQGFGRJUQCTH-UHFFFAOYSA-N 10-(7-Methoxy-1,3-benzodioxol-5-yl)-2,3,7,10-tetrahydro[1,4]dioxino[2,3-g]furo[3,4-b]quinolin-9(6H)-one 1264840 N, Y 1.01 0.343333333333333 1.01 3 5.34083333333334 3 5.34083333333333 5.45842692881441 5.45842692881441 Yes 0.978456504591036 -0.117593595481076 C23H19NO5 COc1cc(cc2OCOc12)c3c4C(=O)OCc4nc5c6CCCCc6ccc35 GEMFSKWQRFFPPF-UHFFFAOYSA-N 7-(7-methoxybenzo[d][1,3]dioxol-5-yl)-1,2,3,4-tetrahydrobenzo[h]furo[3,4-b]quinolin-8(10H)-one 1264845 Y 1.01 1.01 1.01 3 6.8519875 3 6.8519875 6.07524012059001 6.07524012059001 Yes 1.12785459734792 0.77674737940999 C20H15NO7 COc1cc(cc2OCOc12)[C@@H]3C4=C(COC4=O)Nc5cc6OCOc6cc35 YJNRXXHBRODLRR-KRWDZBQOSA-N (S)-9-(7-Methoxy-1,3-benzodioxol-5-yl)-6,9-dihydro[1,3]dioxolo[4,5-g]furo[3,4-b]quinolin-8(5H)-one 1265764 Y 0.176666666666667 1.01 0.51 6 6.23983854166667 6 6.029078125 4.99943569751293 5.60133282547209 Yes 1.07636491400453 0.42774529952791 C30H42O7 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O KIJCKCLHIXLFEW-JJWHRAAESA-N Ganoderic acid J, ganoderic acid J GANODERIC ACID J 1266652 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 5.30506696428571 3 5.30506696428571 3.60503112698071 3.60503112698071 Yes 1.47157313693677 1.700035837305 C22H20N2O5S COc1cc(cc(OC)c1OC)C2C3=C(COC3=O)Nc4ccc5sc(C)nc5c24 JCRFQEZSCGYUNF-UHFFFAOYSA-N (+/-)-2-methyl-10-(3,4,5-trimethoxyphenyl)-7,10-dihydrofuro[3,4-b]thiazolo[4,5-f]quinolin-9(6H)-one 1267108 N, Y 0.121111111111111 0.51 0.0655555555555555 18 6.70760069444444 18 6.618796875 5.20127150518537 5.0590403124294 No 1.30831075979736 1.5597565625706 C30H42ClFN4O5 O.Cl.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)NCCCc4ccccc4O1 ZWIXEQBDJMFCMN-DHHNQDMHSA-N (2R,5S,8R,11R)-5-cyclopropyl-11-(4-fluorobenzyl)-2,7,8-trimethyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-benzo[q][1,4,7,10,13]oxatetraazacyclooctadecine-6,9,12(3H)-trione hydrochloride hydrate, ULIMORELIN HYDROCHLORIDE, Ulimorelin Hydrochloride ULIMORELIN HYDROCHLORIDE 1267202 N, Y 0.76 0.26 0.76 4 5.42547767857143 4 5.42547767857143 6.47500809275616 6.47500809275616 Yes 6.015 0.837910563330588 -1.04953041418473 C25H26N2O9 COc1cc(cc(OC)c1OC(=O)N[C@@H](C)C(=O)N)[C@H]2[C@@H]3[C@H](COC3=O)Cc4cc5OCOc5cc24 TXMIBURJUYPSBA-FPTUPPMESA-N N-(1-Oxyl-4'-demethyl-4-deoxypodophyllic)-L-alanine amide 1267249 N, Y 0.143333333333333 0.543333333333333 0.0766666666666667 15 6.79996041666667 15 6.84329464285714 5.53096332147067 5.46313242440558 Yes 1.25263202705575 1.38016221845156 C29H36F2N4O4 C[C@H]1N(C)C(=O)[C@@H](NCCOc2cc(F)ccc2CCCNC(=O)[C@@H](Cc3ccc(F)cc3)NC1=O)C4CC4 XBPLNMSLGBYKCW-UFKXBGGNSA-N (5S,8R,11R)-5-cyclopropyl-19-fluoro-11-(4-fluorobenzyl)-7,8-dimethyl-4,5,7,8,10,11,13,14,15,16-decahydro-2H-benzo[q][1,4,7,10,13]oxatetraazacyclooctadecine-6,9,12(3H)-trione 1267387 N, Y 1.01 0.51 0.843333333333333 6 5.32971875 6 5.32971875 4.01815367141651 4.01815367141651 Yes 5 1.32640988519514 1.31156507858349 C33H44O11 CC1(C)C2=CC[C@H]3[C@]4(C)C[C@@H](O)[C@H]([C@@]5(C)OC=CC5=O)[C@@]4(C)CC(=O)[C@@]3(C)[C@@H]2C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C1=O WBITZIQWEJYFNO-GSNQANGESA-N (16alpha,20R)-20,24-Epoxy-2,16-dihydroxy-25,26,27-trinorcucurbita-1,5,23-triene-3,11,22-trione 2-O-beta-D-glucopyranoside 1267395 N, Y 0.51 0.676666666666667 0.843333333333333 6 7.459125 6 7.459125 5.79151515634651 5.79151515634651 Yes 5 1.28794016740612 1.66760984365349 C30H40O9 CC(=O)C1=CC[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C IWCKWAIXWURPAN-SQXHYVSRSA-N 2-Hydroxy-(22-27)-hexanorcucurbita-1,5,16-triene-3,11,20-trione 2-O-beta-D-glucopyranoside 1267396 N, Y 0.51 0.51 0.843333333333333 6 6.695125 6 6.695125 5.63045835000863 5.63045835000863 Yes 5 1.1890905826503 1.06466664999137 C31H46O8 CO[C@@H](CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)C(C)(C)O PRXKQJOTSWBYAZ-CJAZSQSXSA-N (8S,9R,10R,13R,14S,16R,17R)-17-((2R,5S)-2,6-dihydroxy-5-methoxy-6-methyl-3-oxoheptan-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(4H)-dione 1267397 Y 0.51 1.01 0.843333333333333 6 7.02975 6 7.02975 5.12906514360511 5.12906514360511 Yes 5 1.37057140106022 1.90068485639489 C30H44O8 CC(C)(O)[C@@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C FBGLZDYMEULGSX-TVAWUZSASA-N (8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-((2R,5S)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(4H)-dione 1267398 Y 0.51 1.01 0.843333333333333 6 7.02975 6 7.02975 4.77178920127888 4.77178920127888 Yes 5 1.47318955290732 2.25796079872112 C30H44O8 CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C FBGLZDYMEULGSX-CQPOVTOMSA-N (8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-17-((2R,5R)-2,5,6-trihydroxy-6-methyl-3-oxoheptan-2-yl)-7,8,9,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,11(4H)-dione 1267399 Y 1.01 1.01 0.843333333333333 6 5.96366964285715 6 5.96366964285715 4.09204908873381 4.09204908873381 Yes 5 1.45737979030512 1.87162055412334 C30H42O10 CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZRNZYSQTUUUEOQ-ZCDXCMHTSA-N khekadaengoside K KHEKADAENGOSIDE K 1267758 N, Y 0.343333333333333 0.51 0.176666666666667 6 4.8885875 6 5.1712 3.35918666540157 3.35918666540157 Yes 1.53942025707042 1.81201333459843 C19H15N3O Cc1nc2ccccc2c3N=CN(Cc4ccccc4)C(=O)c13 BQBJKKJZIMIGRU-UHFFFAOYSA-N 3-Benzyl-5-methylpyrimido[5,4-c]quinolin-4(3H)-one 1267778 Y 1.01 1.01 1.01 2 7.4973125 2 7.4973125 6.26764391160534 6.26764391160534 Yes 1.19619311590401 1.22966858839466 C44H50O16 C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@](OC(=O)C)([C@H](OC(=O)C)[C@@H]3[C@H](OC(=O)C)[C@@]4(C)O[C@@]5([C@@H](C[C@@](C)(OC(=O)C)[C@@H]5OC(=O)c6ccccc6)[C@@]13O)[C@@H]4OC(=O)C)C(=C)C PIAAJFVSOYDPBR-VAVGOPECSA-N rel-Trigoheterin A 1267779 Y 1.01 1.01 1.01 2 5.84206696428572 2 5.84206696428572 5.84779545454546 5.84779545454546 Yes 0.999020401738695 -0.00572849025973987 C42H48O14 C[C@H]1C[C@H]2[C@@]3(O)[C@H](C)[C@H](OC(=O)c4ccccc4)[C@](OC(=O)C)([C@H](OC(=O)C)[C@@H]3[C@H](OC(=O)C)[C@@]5(C)O[C@]2([C@H]1OC(=O)c6ccccc6)[C@@H]5OC(=O)C)C(=C)C VNWXBSJRZOPCTC-CXQXIBKHSA-N Trigoheterin B TRIGOHETERIN B 1267780 Y 1.01 1.01 1.01 2 6.2793125 2 6.2793125 6.35838880756913 6.35838880756913 Yes 0.987563467733367 -0.0790763075691308 C40H46O13 C[C@H]1C[C@@H]2[C@@](O)([C@H]1OC(=O)C)[C@H](OC(=O)c3ccccc3)[C@](C)(O)[C@@H](OC(=O)C)[C@H]4[C@H]5OC6(O[C@@]24[C@H](C)[C@H](OC(=O)C)[C@@]5(O6)C(=C)C)c7ccccc7 OFOHNNXIPQIVSD-XNFYJXMLSA-N rel-Trigoheterin C 1268024 N, Y 0.152857142857143 0.581428571428571 0.295714285714286 7 5.00516884318518 7 5.00516884318518 5.26934026506035 5.26934026506035 Yes 0.949866319389769 -0.264171421875167 C58H84O26 CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](OC)[C@@H](C)O5)[C@H](OC(=O)C)[C@@H](C)O4)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@H](O[C@H]7C[C@H](O[C@H]8C[C@@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O OCOLTXUAPMAMPP-BDYLKKMPSA-N Olivomycin A OLIVOMYCIN A 1268066 N, Y 0.26 0.26 0.26 4 4.99117239583333 4 4.99117239583333 4.10564485486604 4.10564485486604 Yes 1.21568537276617 0.885527540967293 C31H44N4 CN1CCN(CCN2CCC3(CC(C2C(C3)c4ccccc4)c5ccccc5)N6CCCC6)CC1 KYYXLVUYEYOQIH-UHFFFAOYSA-N (7RS,8RS)-(+/-)-2-(2-(4-Methylpiperazin-1-yl)ethyl)-7,8-diphenyl-5-pyrrolidino-2-azabicyclo[3.2.2]nonane 1268183 Y 1.01 1.01 1.01 5 5.44640178571429 5 5.44640178571429 5.70037070578108 5.70037070578108 Yes 0.955446946668008 -0.25396892006679 C42H41NO13 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)COc4ccc(\C=C\C(=O)c5cc(OC)c(OC)c(OC)c5)cc4)c6cc7OCOc7cc26 NRGHRPPIJZMHOU-MDLGYQSVSA-N 4beta-[2-{4-[(E)-3-Oxo-3-(3,4,5-trimethoxyphenyl)-1-propenyl]phenoxy}acetamide]-4-desoxy-podophyllotoxin 1268184 Y 1.01 1.01 1.01 5 5.07309375 5 5.07309375 6.28827933849966 6.28827933849966 Yes 0.806753879227383 -1.21518558849966 C41H39NO12 COc1cccc(c1)C(=O)\C=C\c2ccc(OCC(=O)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)c(OC)c2 LDPURZJBPYHEIW-UJQPYFEQSA-N 4beta-[2-{2-Methoxy-4-[(E)-3-(3-methoxyphenyl)-3-oxo-1-propenyl]phenoxy}acetamide]-4-desoxy-podophyllotoxin 1268186 Y 1.01 1.01 1.01 5 5.07309375 5 5.07309375 4.69948002659777 4.69948002659777 Yes 1.07950107698888 0.37361372340223 C40H36N2O13 COc1cc(\C=C\C(=O)c2cccc(c2)[N+](=O)[O-])ccc1OCC(=O)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36 LHDVBABKKWAXMX-FISPEYGRSA-N 4beta-[2-{2-Methoxy-4-[(E)-3-(3-nitrophenyl)-3-oxo-1-propenyl]phenoxy}acetamide]-4-desoxy-podophyllotoxin 1268187 Y 1.01 1.01 1.01 5 5.44640178571429 5 5.44640178571429 6.41333843308377 6.41333843308377 Yes 0.849230372378066 -0.96693664736948 C43H43NO14 COc1cc(\C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OCC(=O)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36 FRKUIMFIXVHESE-NCOCNERUSA-N 4beta-[2-{2-Methoxy-4-[(E)-3-(3,4,5-trimethoxyphenyl)-3-oxo-1-propenyl]phenoxy}acetamide]-4-desoxy-podophyllotoxin 1268188 N, Y 1.01 0.61 1.01 5 5.07309375 5 5.07309375 6.23555888554386 6.23555888554386 Yes 0.813574828354384 -1.16246513554386 C40H36FNO11 COc1cc(\C=C\C(=O)c2ccc(F)cc2)ccc1OCC(=O)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36 BVJFYOKEBUHGEK-JJPMFYIGSA-N 4beta-[2-{2-Methoxy-4-[(E)-3-(4-fluorophenyl)-3-oxo-1-propenyl]phenoxy}acetamide]-4-desoxy-podophyllotoxin 1268189 Y 1.01 1.01 1.01 5 5.44640178571429 5 5.44640178571429 5.590141458619 5.590141458619 Yes 0.974286934602864 -0.14373967290471 C42H41NO13 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)COc4cccc(\C=C\C(=O)c5cc(OC)c(OC)c(OC)c5)c4)c6cc7OCOc7cc26 DTDUCXDRZNSLPW-GLXDVDRESA-N 4beta-[2-{3-[(E)-3-Oxo-3-(3,4,5-trimethoxyphenyl)-1-propenyl]phenoxy}acetamide]-4-desoxy-podophyllotoxin 1268190 Y 1.01 1.01 1.01 5 5.44640178571429 5 5.44640178571429 6.65580614288706 6.65580614288706 Yes 0.818293331985752 -1.20940435717277 C43H43NO14 COc1ccc(\C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36 JOOCVNKRPSDMRU-NCOCNERUSA-N 4beta-[2-{2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)-1-propenyl]phenoxy}acetamide]-4-desoxy-podophyllotoxin 1268809 N, Y 1.01 0.81 1.01 5 7.21684578351635 5 7.21684578351635 5.24291290092617 5.24291290092617 Yes 5.752 1.37649545584507 1.97393288259018 C53H86O21 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC[C@]78OC[C@@]9(CCC(C)(C)C[C@@H]79)C(=O)C[C@@]68C)C4(C)C)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O SAYPHAZZCBWZNW-TZXNXWDXSA-N 3-O-beta-D-glucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta-hydroxyolean-16-one CLETHROIDOSIDE C 1268810 Y 1.01 1.01 1.01 5 7.21684578351635 5 7.21684578351635 5.0886587772776 5.0886587772776 Yes 5.736 1.41822159814326 2.12818700623875 C52H84O21 CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]7O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 LXYNMISGVPYMHU-LGZUVIOGSA-N 3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta-hydroxyolean-16-one CLETHROIDOSIDE D 1268811 N, Y 0.61 0.61 1.01 5 6.79438880233426 5 6.79438880233425 6.21869322829928 6.21869322829928 Yes 5.228 1.09257500778703 0.575695574034974 C55H90O22 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC[C@]78OC[C@@]9(CCC(C)(C)C[C@@H]79)[C@H](O)C[C@@]68C)C4(C)C)[C@H](O[C@@H]%10O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O KEJKWEZYXBTIOG-AAALSCGBSA-N 3-O-beta-D-6-acetylglucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta,16alpha-dihydroxyoleanane CLETHROIDOSIDE E 1268916 Y 0.51 1.01 0.51 2 6.34146428571429 2 6.34146428571429 5.49988704455285 5.49988704455285 Yes 1.15301718641566 0.84157724116144 C42H66O13 CC(=O)O[C@H](C\C=C(/C)\CC[C@H]1C(C)(C)[C@H](CC[C@]1(C)OC(=O)C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)\C=C(/C)\[C@H](C[C@@H]3C(=CCC(=O)C3(C)C)C)OC(=O)C HDAMPIMBBJKMGO-WKUGDXTFSA-N pouoside A POUOSIDE A 1268962 Y 1.01 1.01 1.01 5 8.29904838169643 5 8.29904838169643 4.65698935593996 4.65698935593996 Yes 5.72 1.78206299121364 3.64205902575647 C56H90O25 CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]7O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3CC1(C)C HHORBZPRWXKSQO-LKWZKNPLSA-N 3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-21,22-diacetyl-3beta,16alpha,21beta,22alpha-tetrahydroxyoleanane CLETHROIDOSIDE F 1269334 N, Y 0.676666666666667 0.176666666666667 0.843333333333333 6 4.10594791666667 6 5.211625 2.61908609556502 2.61908609556502 Yes 2 1.98986394865942 2.59253890443498 C26H42O7 CCCC(=O)O[C@]1(C)CC[C@H](O)C(=C)C[C@H]2O[C@@H]1[C@@H]3[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(=O)C)[C@H]23 WMCSKYPKBWCVNE-XWJYJYPBSA-N Klysimplexin C KLYSIMPLEXIN C 1269335 N, Y 0.676666666666667 0.843333333333333 0.843333333333333 6 5.2529375 6 5.2529375 2.71809012592305 2.71809012592305 Yes 2 1.93258400444545 2.53484737407695 C26H44O7 CCCC(=O)O[C@]1(C)CC[C@H](O)[C@@H](C)C[C@H]2O[C@@H]1[C@@H]3[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(=O)C)[C@H]23 XMTWDPQSMKSSKQ-JXJNOMHZSA-N Klysimplexin A KLYSIMPLEXIN A 1269827 N, Y 0.135 0.26 0.135 8 5.490375 8 5.490375 4.41136231955516 4.41136231955516 Yes 1.24459851680323 1.07901268044484 C40H38N2O8 O[C@@H]1[C@@H](NC(=O)c2ccccc2)c3ccccc3OCC\C=C\COc4cccc5CN6C[C@H](C[C@H]6[C@@H](OC(=O)c7ccccc7)c45)OC1=O FOCMUWGDUIERRP-YREBQOROSA-N (3S,6R,7S,17E,27S,28S)-7-benzamido-6-hydroxy-5-oxo- 4,14,20-trioxa-1- azapentacyclo[23.3.1.1^{3,28}.0^{8,13}.0^{21,26}]triaconta- 8,10,12,17,21,23,25-heptaen-27-yl benzoate 1270115 Y 0.51 1.01 0.51 2 5.25895625 2 5.25895625 4.06818209931422 4.06818209931422 Yes 1.29270424027639 1.19077415068578 C20H20N2O2 O=C(COc1ccc(cc1)c2cc3ccccc3[nH]2)N4CCCC4 TZIVVYIIDKDLCD-UHFFFAOYSA-N 2-[4-(1H-Indol-2-yl)phenoxy]-1-(pyrrolidin-1-yl)ethanone 1270272 N, Y 0.51 0.51 0.51 2 5.51519791666667 2 5.51519791666667 5.80464360680962 5.80464360680962 Yes 0.950135493279313 -0.28944569014295 C23H17N3O2 C(Oc1ccc(cc1)c2cc3ccccc3[nH]2)c4oc(nn4)c5ccccc5 OCRPUAWBJWFWTN-UHFFFAOYSA-N 2-{[4-(1H-Indol-2-yl)phenoxy]methyl}-5-phenyl-1,3,4-oxadiazole 1270539 N, Y 0.26 0.26 0.26 4 5.475625 4 5.475625 5.96882077157511 5.96882077157511 Yes 0.917371321664772 -0.49319577157511 C28H27N3O4 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCCN4C(=O)c5cccc6cccc4c56 VSRVCLYVJFYAQO-IBGZPJMESA-N (S)-7-methoxy-8-(4-(2-oxobenzo[cd]indol-1(2H)-yl)butoxy)-2,3-dihydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-5(11aH)-one 1271041 N, Y 0.135 0.385 0.135 8 6.07986290922619 8 6.28276371173469 4.68968116284296 4.48301300972742 Yes 1.40146006672345 1.79975070200727 C26H30F3N7O4 Cn1cc(cc1c2ccnc(Nc3cc(ccc3OC(F)(F)F)N4CCN(CC4)C(=O)OC(C)(C)C)n2)C(=O)N ZZEICTZAIFYWLM-UHFFFAOYSA-N tert-butyl 4-(3-(4-(4-carbamoyl-1-methyl-1H-pyrrol-2-yl)pyrimidin-2-ylamino)-4-(trifluoromethoxy)phenyl)piperazine-1-carboxylate 1271144 N, Y 1.01 0.51 0.51 2 5.49825 2 5.49825 3.11123865015086 3.11123865015086 Yes 1.76722219612867 2.38701134984914 C20H20O13 OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c3cc(O)c(O)c(O)c3 MAAFPSYEXHLRIU-LTCOOKNTSA-N 2,4-di-O-galloyl-1,5-anhydro-D-glucitol MAPLEXIN D 1271145 N, Y 1.01 0.51 0.51 2 5.88733453341014 2 5.88733453341014 3.62118603197901 3.62118603197901 Yes 1.62580283957206 2.26614850143113 C20H20O13 O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)OC[C@@H]1OC(=O)c3cc(O)c(O)c(O)c3 IGKWMHUOBKCUQU-LTCOOKNTSA-N Ginnalin A GINNALIN A 1271146 N, Y 1.01 0.51 0.51 2 6.1945625 2 6.1945625 3.44106960379036 3.44106960379036 Yes 1.80018517881087 2.75349289620964 C20H20O13 O[C@H]1CO[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c3cc(O)c(O)c(O)c3 DMAVXTZPBCNESC-MJSCVDMRSA-N 3,6-di-O-galloyl-1,5-anhydro-D-glucitol 1271272 N, Y 0.843333333333333 0.343333333333333 0.843333333333333 6 4.29292349651593 6 5.22067303240741 5.17467316424478 5.17467316424478 Yes 4.99506430062702 1.00888942483952 0.0459998681626299 C28H46O6Si CC(=O)O[C@@H]1COC(=O)/C/1=C/C[C@@H]2C(=C)CC[C@@H]3[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]23C VJSLAEHMOUSVLS-MWTXHCMUSA-N (S,E)-4-(2-((1R,4aS,5R,6R,8aS)-5-((tert-butyldimethylsilyloxy)methyl)-6-hydroxy-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethylidene)-5-oxotetrahydrofuran-3-yl acetate 1271273 N, Y 0.843333333333333 0.176666666666667 0.843333333333333 6 4.98566562940434 6 7.24314413172878 4.9194038145318 4.9194038145318 Yes 5.5435713437308 1.47236218143603 2.32374031719698 C30H48O7Si CC(=O)O[C@@H]1COC(=O)/C/1=C/C[C@@H]2C(=C)CC[C@@H]3[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@@H](CC[C@@]23C)OC(=O)C TYSIIYDVTAHYDU-HMPHPEQUSA-N (1R,2R,4aS,5R,8aS)-5-((E)-2-((S)-4-acetoxy-2-oxodihydrofuran-3(2H)-ylidene)ethyl)-1-((tert-butyldimethylsilyloxy)methyl)-1,4a-dimethyl-6-methylenedecahydronaphthalen-2-yl acetate 1271274 N, Y 0.843333333333333 0.176666666666667 0.843333333333333 6 4.60619634771877 6 7.03598877458592 4.78894753467538 4.78894753467538 Yes 5.54742893064135 1.46921400237534 2.24704123991054 C29H50O5Si CC(C)[Si](OC[C@]1(C)[C@H](O)CC[C@@]2(C)[C@H](C\C=C\3/[C@H](O)COC3=O)C(=C)CC[C@H]12)(C(C)C)C(C)C ABCZDKUNHRLIFC-GYQDSREESA-N (S,E)-4-hydroxy-3-(2-((1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-((triisopropylsilyloxy)methyl)decahydronaphthalen-1-yl)ethylidene)dihydrofuran-2(3H)-one 1271277 N, Y 0.843333333333333 0.176666666666667 0.843333333333333 6 4.56825350289349 6 5.68216678240741 5.13041203197446 5.13041203197446 Yes 5.1277310875729 1.10754589436369 0.551754750432949 C38H50O6Si CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C\C=C\3/[C@H](O)COC3=O)C(=C)CC[C@@H]2[C@]1(C)CO[Si](c4ccccc4)(c5ccccc5)C(C)(C)C STKQOZCFBTUBKZ-ZWYLOOCHSA-N (1R,2R,4aS,5R,8aS)-1-((tert-butyldiphenylsilyloxy)methyl)-5-((E)-2-((S)-4-hydroxy-2-oxodihydrofuran-3(2H)-ylidene)ethyl)-1,4a-dimethyl-6-methylenedecahydronaphthalen-2-yl acetate 1271431 N, Y 0.843333333333333 0.176666666666667 0.843333333333333 6 4.01414804503271 6 6.74313020833333 4.72617389965837 4.72617389965837 Yes 4.51606724639537 1.4267630331632 2.01695630867496 C40H52O7Si CC(=O)O[C@@H]1COC(=O)/C/1=C/C[C@@H]2C(=C)CC[C@@H]3[C@](C)(CO[Si](c4ccccc4)(c5ccccc5)C(C)(C)C)[C@@H](CC[C@@]23C)OC(=O)C LPHWAILIWOWJCM-SNAASSQNSA-N (1R,2R,4aS,5R,8aS)-5-((E)-2-((S)-4-acetoxy-2-oxodihydrofuran-3(2H)-ylidene)ethyl)-1-((tert-butyldiphenylsilyloxy)methyl)-1,4a-dimethyl-6-methylenedecahydronaphthalen-2-yl acetate 1271689 Y 1.01 1.01 0.26 4 5.3928296875 4 5.3928296875 5.90216554969865 5.90216554969865 Yes 5.15301908488064 0.913703562207832 -0.509335862198649 C22H15N7O10S2 [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Nc2nc(NS(=O)(=O)c3ccc(cc3)[N+](=O)[O-])nc(n2)c4ccc5OCOc5c4 BODCJRPYCJEFNJ-UHFFFAOYSA-N N,N'-6-(1,3-benzodioxol-5-yl)-(1,3,5-triazine-2,4-diyl)-bis-4-nitrobenzene sulfonamide 1272593 Y 0.885 1.01 0.76 8 4.7608984375 8 5.12528125 4.70335923249998 4.70335923249998 Yes 4.69897000433602 1.08970652604729 0.42192201750002 C25H37NO6 CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]5C[C@@H]6[C@H](C[C@@]7(OCO[C@]7([C@H]13)C(=O)[C@H]24)[C@H]5[C@H]6OC)OC FTEXZAOPVCNOHP-NXHWWDTFSA-N Pacinine, pacinine PACININE 1272600 Y 1.01 1.01 1.01 4 5.70505982142857 4 5.70505982142857 3.60979562563234 3.60979562563234 Yes 4.71 1.5804384549968 2.09526419579623 C33H42F3NO8 CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]7(OCO[C@@]7([C@@H](OC(=O)c8ccc(OC(F)(F)F)cc8)[C@H]23)[C@H]14)[C@H]5[C@H]6OC)OC GZQSCUJYDIZHBX-KZHAPKSFSA-N (1S,2R,3R,4S,5R,6S,8R,12R,13R,16R,19S,20R,21S)-14- ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14- azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan- 21-yl 4-(trifluoromethoxy)benzoate 1272603 Y 0.885 1.01 0.76 8 5.58899375 8 5.58899375 5.17442338484162 5.17442338484162 Yes 4.83724250108401 1.08011914262232 0.41457036515838 C33H42F3NO7 CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]7(OCO[C@@]7([C@@H](OC(=O)c8cccc(c8)C(F)(F)F)[C@H]23)[C@H]14)[C@H]5[C@H]6OC)OC RIVWPBWZNJBEDK-KZHAPKSFSA-N 6-(3-trifluoromethylbenzoyl)delpheline 1272606 N, Y 1.01 0.51 1.01 4 5.060765625 4 5.060765625 5.04525770035153 5.04525770035153 Yes 4.87 1.00307376264396 0.0155079246484693 C32H40F3NO7 CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@]7(OCO[C@@]7([C@@H](OC(=O)c8cc(F)c(F)c(F)c8)[C@H]23)[C@H]14)[C@H]5[C@H]6OC)OC SXVURGMIOIBZOV-QLNCMQASSA-N (1S,2R,3R,4S,5R,6S,8R,12R,13R,16R,19S,20R,21S)-14- ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14- azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan- 21-yl 3,4,5-trifluorobenzoate 1272676 N, Y 0.51 0.51 0.26 4 5.54326041666667 4 5.54326041666667 4.57124361830638 4.57124361830638 Yes 1.21263727762565 0.97201679836029 C31H49N9O7Si2 CNC(=O)NC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)n2cnc3c(NC(=O)Nc4ccc(cc4)[N+](=O)[O-])ncnc23 KMZCPNXBWMFRHT-VBHAUSMQSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-5'-deoxy-5'-[(N-methylcarbamoyl)amino]-N6-[N-(4-nitro-phenyl)carbamoyl]adenosine 1272784 Y 0.676666666666667 1.01 0.343333333333333 3 6.69699479166667 3 6.69699479166667 4.77103215068405 4.77103215068405 Yes 1.4036784033632 1.92596264098262 C31H58N8O5Si2 CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]3O[C@H](CNC(=O)NC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C FWZJIRBSUDTMQZ-VBHAUSMQSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-5'-deoxy-N6-(N-hexylcarbamoyl)-5'-[(N-methylcarbamoyl)amino]adenosine 1272787 Y 0.51 1.01 0.26 4 5.54326041666667 4 5.54326041666667 4.57124361830638 4.57124361830638 Yes 1.21263727762565 0.97201679836029 C31H48ClN7O6Si2 CNC(=O)OC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)n2cnc3c(NC(=O)Nc4ccc(Cl)cc4)ncnc23 DVVHQSWDQWXVKH-VBHAUSMQSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-N6-[N-(p-chlorophenyl)carbamoyl]-5'-(N-methylcarbamoyl)adenosine 1272789 N, Y 0.51 0.26 0.26 4 5.54326041666667 4 5.54326041666667 4.57124361830638 4.57124361830638 Yes 1.21263727762565 0.97201679836029 C32H51N7O7Si2 CNC(=O)OC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)n2cnc3c(NC(=O)Nc4ccc(OC)cc4)ncnc23 JERNWCJZAGFOSI-ZYWWQZICSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-N6-[N-(p-methoxyphenyl)carbamoyl]-5'-(N-methylcarbamoyl)adenosine 1272790 N, Y 0.51 0.51 0.26 4 5.20289089426199 4 5.20289089426199 4.7800843636879 4.7800843636879 Yes 1.08845168796307 0.42280653057409 C32H51N7O6Si2 CNC(=O)OC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)n2cnc3c(NC(=O)NCc4ccccc4)ncnc23 ZJDLRGPIFHMADD-ZYWWQZICSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-5'-(N-methylcarbamoyl)-N6-(N-benzylcarbamoyl)adenosine 1272791 N, Y 0.51 0.26 0.26 4 6.12012760416667 4 6.12012760416667 4.79943487568891 4.79943487568891 Yes 1.27517671615206 1.32069272847776 C31H55N7O6Si2 CNC(=O)OC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)n2cnc3c(NC(=O)NC4CCCCC4)ncnc23 RRXZVSGGXWAHDB-VBHAUSMQSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-N6-[N-cyclohexylcarbamoyl]-5'-(N-methylcarbamoyl)adenosine 1272793 N, Y 0.51 0.76 0.26 4 5.83169401041667 4 5.83169401041667 4.69993794892844 4.69993794892844 Yes 1.24080234117692 1.13175606148823 C31H57N7O6Si2 CCCCCCNC(=O)Nc1ncnc2c1ncn2[C@@H]3O[C@H](COC(=O)NC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C MWEJMIRHNUPDOA-VBHAUSMQSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-N6-[N-hexylcarbamoyl]-5'-(N-methylcarbamoyl)adenosine 1272794 N, Y 0.51 0.51 0.26 4 5.54326041666667 4 5.54326041666667 4.57124361830638 4.57124361830638 Yes 1.21263727762565 0.97201679836029 C31H48IN7O6Si2 CNC(=O)OC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)n2cnc3c(NC(=O)Nc4cccc(I)c4)ncnc23 DPCUQRIBXRHKAJ-VBHAUSMQSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-5'-(N-methylcarbamoyl)-N6-[N-(m-iodophenyl)carbamoyl]-adenosine 1272795 N, Y 0.51 0.76 0.26 4 5.83169401041667 4 5.83169401041667 4.69993794892844 4.69993794892844 Yes 1.24080234117692 1.13175606148823 C31H48IN7O6Si2 CNC(=O)OC[C@H]1O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)n2cnc3c(NC(=O)Nc4ccc(I)cc4)ncnc23 LUAOLELTCQIQEP-VBHAUSMQSA-N 2',3'-Bis-O-tert-butyldimethylsilyl-N6-[N-(p-iodophenyl)carbamoyl]-5'-(N-methylcarbamoyl)adenosine 1273016 N, Y 1.01 0.76 0.51 4 5.2593203125 4 5.2593203125 5.16626460538897 5.16626460538897 Yes 1.01801218369922 0.0930557071110298 C25H25N3O4S CN(c1ccc(NC(=O)c2cccc(c2)C#N)cc1OCc3cc(C)ccc3C)S(=O)(=O)C ODUYVOWVMGZXLE-UHFFFAOYSA-N 3-Cyano-N-[3-(2,5-dimethyl-benzyloxy)-4-(methanesulfonylmethyl-amino)-phenyl]-benzamide, 3-cyano-N-(3-(2,5-dimethylbenzyloxy)-4-(N-methylmethylsulfonamido)phenyl)benzamide 1273709 N, Y 0.133076923076923 0.425384615384615 0.0253846153846154 65 6.9013353021978 65 6.56930943080357 4.27148929540248 4.28424555620169 No 1.53336435660046 2.28506387460188 C17H16BrFN6O4 OC(=O)Cn1nnc(n1)c2onc(c2)N3CCC(CC3)Oc4cc(F)ccc4Br UJEAABFSXKCSGI-UHFFFAOYSA-N (5-{3-[4-(2-Bromo-5-fluorophenoxy)piperidin-1-yl]isoxazol-5-yl}-2H-tetrazol-2-yl)acetic acid, 2-(5-(3-(4-(2-bromo-5-fluorophenoxy)piperidin-1-yl)isoxazol-5-yl)-2H-tetrazol-2-yl)acetic acid, SID174006769 1274225 N, Y 0.51 0.76 0.26 4 4.52718638392857 4 5.19722991071428 5.50952262140081 6.33872050245311 Yes 0.81991782232754 -1.14149059173883 C21H27N5O2S Cc1cc(C)c2cc1C(=O)NCCCCCNC(=O)CCSc3cc2nc(N)n3 DNNLUHZMPFRCHW-UHFFFAOYSA-N 4-Amino-20,22-dimethyl-7-thia-3,5,11,17-tetraaza-tricyclo[17.3.1.1*2,6*]tetracosa-1(22),2(24),3,5,19(23),20-hexaene-10,18-dione 1274246 Y 0.676666666666667 1.01 0.676666666666667 3 5.76981250000001 3 5.76981250000001 4.31502951522613 4.31502951522613 Yes 1.33714322918082 1.45478298477388 C23H27NO5 CCN(CC)CCCOc1cc2OC(=CC(=O)c2c(O)c1OC)c3ccccc3 MHFFMADEEGAIBW-UHFFFAOYSA-N 7-(3-(diethylamino)propoxy)-5-hydroxy-6-methoxy-2-phenyl-4H-chromen-4-one 1274247 Y 0.676666666666667 1.01 0.676666666666667 3 5.87668750000001 3 5.87668750000001 5.33970116039146 5.33970116039146 Yes 1.1005648674858 0.53698633960855 C23H25NO5 COc1c(O)c2C(=O)C=C(Oc2cc1OCCCN3CCCC3)c4ccccc4 JAYBSWMFFYCDMD-UHFFFAOYSA-N 5-hydroxy-6-methoxy-2-phenyl-7-(3-(pyrrolidin-1-yl)propoxy)-4H-chromen-4-one 1274250 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 6.3084375 3 6.3084375 4.93186563333178 4.93186563333178 Yes 1.27911787729267 1.37657186666822 C24H28N2O5 COc1c(O)c2C(=O)C=C(Oc2cc1OCCCN3CCN(C)CC3)c4ccccc4 BUSXZVAQGHCNLL-UHFFFAOYSA-N 5-hydroxy-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)-2-phenyl-4H-chromen-4-one 1274254 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.26283958333333 3 5.76419375 4.92632872473636 4.92632872473636 Yes 1.17007899230445 0.83786502526364 C24H27NO6 COc1c(O)c2C(=O)C=C(Oc2cc1OCCCCN3CCOCC3)c4ccccc4 LPDFRNKWRSVFGF-UHFFFAOYSA-N 5-hydroxy-6-methoxy-7-(4-morpholinobutoxy)-2-phenyl-4H-chromen-4-one 1117844 N, Y 0.0869230769230769 0.548461538461539 0.0869230769230769 13 5.13958241758242 13 5.02009523809524 4.97572333864183 5.03972729136282 Yes 0.996104540556941 -0.0196320532675838 C30H34N4O2 CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6 KDGFLJKFZUIJMX-UHFFFAOYSA-N 9-ethyl-6,6-dimethyl-8-(4-morpholinopiperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, ALECTINIB, SID174006440 ALECTINIB 1275906 N, Y 1.01 0.51 1.01 4 5.21802157738095 4 5.99657254464286 6.48832365202311 6.48832365202311 Yes 5.83611774645319 0.92420983696969 -0.491751107380249 C39H51N2O10 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@@H](OC(=O)[C@H](CC(C)C)NC(=O)OC6CC(C)(C)N([O])C(C)(C)C6)[C@H]3c2cc1OC)C(=C)C AOKHDXSHKWAHND-DVVZLICISA-N (1S,6R,12S,13R)-16,17-dimethoxy-6-(prop-1-en-2-yl)- 2,7,20- trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa- 3(11),4(8),9,14(19),15,17-hexaen-12-yl (2S)-2- ({[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4- yl)oxy]carbonyl}amino)-4-methylpentanoate 1275938 N, Y 0.438571428571429 0.295714285714286 0.152857142857143 7 4.88559821428571 7 5.2608125 3.55315763141513 2.96866892963921 Yes 1.77211155055925 2.29214357036079 C20H21N3O6 CCNC(=O)c1noc(c1NC(=O)c2occc2)c3cc(C(C)C)c(O)cc3O IQOVYMXBAHUTBZ-UHFFFAOYSA-N 5-(2,4-Dihydroxy-5-isopropylphenyl)-4-[(furan-2-carbonyl)-amino]isoxazole-3-carboxylic acidethylamide, 5-(2,4-dihydroxy-5-isopropylphenyl)-N-ethyl-4-(furan-2-carboxamido)isoxazole-3-carboxamide 1275995 N, Y 1.01 0.26 1.01 4 5.21802157738095 4 5.99657254464286 6.40388629407592 6.40388629407592 Yes 5.81098407842686 0.936395849218957 -0.40731374943306 C39H51N2O10 CCC(C)[C@H](NC(=O)OC1CC(C)(C)N([O])C(C)(C)C1)C(=O)O[C@H]2[C@@H]3[C@@H](COc4cc(OC)c(OC)cc34)Oc5c6C[C@@H](Oc6ccc25)C(=C)C KQHAPOWYNUJHOS-LSBWVOKISA-N (1S,6R,12S,13R)-16,17-dimethoxy-6-(prop-1-en-2-yl)- 2,7,20- trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa- 3(11),4(8),9,14(19),15,17-hexaen-12-yl (2S)-2- ({[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4- yl)oxy]carbonyl}amino)-3-methylpentanoate 1275996 N, Y 1.01 0.51 1.01 4 5.1795 4 5.22090625 5.11328004199772 5.11328004199772 Yes 5.77703084396297 1.02104836956284 0.10762620800228 C42H49N2O10 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@@H](OC(=O)[C@H](Cc6ccccc6)NC(=O)OC7CC(C)(C)N([O])C(C)(C)C7)[C@H]3c2cc1OC)C(=C)C FMDSCNZEOHJPFQ-SMVSCQKRSA-N (1S,6R,12S,13R)-16,17-dimethoxy-6-(prop-1-en-2-yl)- 2,7,20- trioxapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{14,19}]henicosa- 3(11),4(8),9,14(19),15,17-hexaen-12-yl (2S)-2- ({[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4- yl)oxy]carbonyl}amino)-3-phenylpropanoate 1276786 Y 1.01 1.01 0.76 4 5.14961458333333 4 5.14961458333333 4.98164075893669 4.98164075893669 Yes 6.835 1.03371857436635 0.16797382439664 C27H23FN2O10 COc1cc(cc(OC)c1OC(=O)CN2C=C(F)C(=O)NC2=O)[C@H]3[C@@H]4[C@H](COC4=O)Cc5cc6OCOc6cc35 MIISEHCRIQHSQJ-SBQFXOPASA-N (5-Fluoro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid 2,6-dimethoxy-4-((5R,5aR,8aR)-6-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-phenyl ester 1277784 N, Y 0.76 0.385 0.135 8 5.22135267857143 8 5.22135267857143 5.12627945738274 5.12627945738274 Yes 1.01854624235356 0.0950732211886889 C45H74ClN5O10 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)CCCNC(=O)CCCNc3ccnc4cc(Cl)ccc34)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O RSHKFSOAVSRBNA-MIPSFVRNSA-N 3'-N-(Demethyl)-3'-N-[3-({4-[(7-chloro-4-quinolinyl)amino]butanoyl}amino)propyl]-3-O-decladinosyl-9-deoxo-9amethyl-9a-aza-9a-homoerythromycin A 1277917 Y 0.91 1.01 0.11 10 6.56766517857143 10 6.56766517857143 4.90631717860912 4.90631717860912 Yes 7.62625 1.3386140641713 1.66134799996231 C35H35N5O8 COC1=C(C)C(=O)C2=C([C@H](CNC(=O)CNC(=O)c3ccccc3)N4[C@@H](C2)[C@@H]5N(C)[C@@H](CC6=C5C(=O)C(=C(C)C6=O)OC)[C@@H]4C#N)C1=O XPIBALSDIYYAHK-OPHJYBJGSA-N N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy- 6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21- diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa- 4(9),6,15(20),17-tetraen-10-yl]methyl}-2- (phenylformamido)acetamide 1277918 Y 0.91 1.01 0.11 10 6.1708140625 10 6.120153125 4.74828783210985 4.74828783210985 Yes 7.7475 1.28891788817288 1.37186529289015 C31H36N4O8 COC1=C(C)C(=O)C2=C([C@H](CNC(=O)OC(C)(C)C)N3[C@@H](C2)[C@@H]4N(C)[C@@H](CC5=C4C(=O)C(=C(C)C5=O)OC)[C@@H]3C#N)C1=O ROJBPGIYKFIJPO-LUVDPRQJSA-N tert-butyl N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18- dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo- 11,21- diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa- 4(9),6,15(20),17-tetraen-10-yl]methyl}carbamate 1277945 N, Y 0.76 0.885 0.135 8 5.92492912946428 8 5.92492912946428 4.87028882099379 4.87028882099379 Yes 1.21654574240533 1.05464030847049 C41H67ClN4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)CCCNc3ccnc4ccc(Cl)cc34)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O BMZMSZGDQLCFLT-GAFQBZMISA-N 3'-N-(Demethyl)-3'-N-{3-[(7-chloro-4-quinolinyl)amino]propyl}-3-O-decladinosyl-9-deoxo-9a-methyl-9a-aza-9ahomoerythromycin A 1278066 Y 0.91 1.01 0.11 10 5.10483333333333 10 5.10483333333333 5.39104766773641 5.39104766773641 Yes 7.56125 0.946909329680764 -0.28621433440308 C36H33N5O7 COC1=C(C)C(=O)C2=C([C@H](CNC(=O)c3ccc4ccccc4n3)N5[C@@H](C2)[C@@H]6N(C)[C@@H](CC7=C6C(=O)C(=C(C)C7=O)OC)[C@@H]5C#N)C1=O NVQOYRQULGDPQC-YIHYGEMESA-N N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy- 6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21- diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa- 4(9),6,15(20),17-tetraen-10-yl]methyl}quinoline-2- carboxamide 1278067 N, Y 0.91 0.41 0.11 10 6.14331458333333 10 6.26195833333333 6.29572872387048 6.29572872387048 Yes 7.73125 0.994635983852178 -0.0337703905371507 C35H33N5O7 COC1=C(C)C(=O)C2=C([C@H](CNC(=O)c3cc4ccccc4[nH]3)N5[C@@H](C2)[C@@H]6N(C)[C@@H](CC7=C6C(=O)C(=C(C)C7=O)OC)[C@@H]5C#N)C1=O VNIOZOQHEOJELK-VEBUABNOSA-N N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy- 6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21- diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa- 4(9),6,15(20),17-tetraen-10-yl]methyl}-1H-indole-2- carboxamide 1278069 N, Y 0.91 0.21 0.11 10 6.68927619047619 10 6.68927619047619 4.998084832357 4.998084832357 Yes 8.45375 1.33836787786606 1.69119135811919 C31H30N4O8 COC1=C(C)C(=O)C2=C([C@H](CNC(=O)c3occc3)N4[C@@H](C2)[C@@H]5N(C)[C@@H](CC6=C5C(=O)C(=C(C)C6=O)OC)[C@@H]4C#N)C1=O KRMSRWROMTWJCN-HPGFDKJQSA-N N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy- 6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21- diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa- 4(9),6,15(20),17-tetraen-10-yl]methyl}furan-2- carboxamide 1278070 N, Y 0.91 0.71 0.11 10 5.11606785714286 10 5.11606785714286 5.44520734089774 5.44520734089774 Yes 7.91625 0.939554278992687 -0.32913948375488 C32H31N5O7 COC1=C(C)C(=O)C2=C([C@H](CNC(=O)c3ccccn3)N4[C@@H](C2)[C@@H]5N(C)[C@@H](CC6=C5C(=O)C(=C(C)C6=O)OC)[C@@H]4C#N)C1=O QZQJFIZNMPSSFP-XHVFSLISSA-N N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy- 6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21- diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa- 4(9),6,15(20),17-tetraen-10-yl]methyl}pyridine-2- carboxamide 1278071 N, Y 0.91 0.11 0.11 10 6.27996428571429 10 6.48244285714286 5.51585846523693 5.51585846523693 Yes 7.45375 1.17523734482995 0.96658439190593 C31H30N4O7S COC1=C(C)C(=O)C2=C([C@H](CNC(=O)c3cccs3)N4[C@@H](C2)[C@@H]5N(C)[C@@H](CC6=C5C(=O)C(=C(C)C6=O)OC)[C@@H]4C#N)C1=O FMDBIUFMLCOJBM-HPGFDKJQSA-N N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy- 6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21- diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa- 4(9),6,15(20),17-tetraen-10-yl]methyl}thiophene-2- carboxamide 1278072 N, Y 0.91 0.71 0.11 10 4.63025833333333 10 5.10483333333333 5.49251716389642 5.49251716389642 Yes 7.18125 0.929416000169936 -0.38768383056309 C36H33N5O7 COC1=C(C)C(=O)C2=C([C@H](CNC(=O)c3nccc4ccccc34)N5[C@@H](C2)[C@@H]6N(C)[C@@H](CC7=C6C(=O)C(=C(C)C7=O)OC)[C@@H]5C#N)C1=O IVQCJVBGQRQIQN-GLXJOHRYSA-N N-{[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy- 6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21- diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa- 4(9),6,15(20),17-tetraen-10-yl]methyl}isoquinoline-1- carboxamide 1278073 N, Y 0.61 0.81 0.11 10 8.399575 10 8.50178125 6.19332131512617 6.19332131512617 Yes 7.44125 1.3727337590633 2.30845993487383 C31H40N4O6 COc1c(C)cc2C[C@H]3[C@@H]4N(C)[C@@H](Cc5cc(C)c(OC)c(O)c45)[C@H](C#N)N3[C@@H](CNC(=O)OC(C)(C)C)c2c1O VVAUAZADNBWHNF-XHVFSLISSA-N tert-butyl N-{[(1R,2S,10R,12R,13S)-12-cyano-8,19- dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-11,21- diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa- 4,6,8,15(20),16,18-hexaen-10-yl]methyl}carbamate 1279001 N, Y 0.191818181818182 0.191818181818182 0.191818181818182 11 4.67266761363636 11 5.55436458333333 5.97313234719559 5.97313234719559 Yes 0.929891430572625 -0.418767763862261 C33H24N4O6 Cc1noc2c(C(c3ccccc3)c4c(c[n+]([O-])c5c(C)noc45)c6ccccc6O)c(c[n+]([O-])c12)c7ccccc7O VENOSCXHTVSAEQ-UHFFFAOYSA-N 7,7'-(Phenylmethylene)bis(3-methyl-6-(2-hydroxyphenyl)isoxazolo[4,5-b]pyridine-N-oxide) 1279678 N, Y 0.76 0.76 0.26 8 5.4738125 8 5.4738125 5.6700108118177 5.6700108118177 Yes 5.74844864358152 0.965397189118445 -0.1961983118177 C51H69N9O9 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H]7CCCN7C1=O)[C@@H](C)O LTXGFESBNCWVHG-BDMJUSPCSA-N Phakellistatin 19, Stylissamide X STYLISSAMIDE X 1280065 N, Y 0.867142857142857 0.152857142857143 0.724285714285714 7 6.642375 7 6.642375 5.20155618042106 5.20155618042106 Yes 6 1.2769976463971 1.44081881957894 C38H47NO18 CC1C(C)c2ccncc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O XVCIECFQBMGYAF-MAIHBIEISA-N Peritassin A, peritassine A PERITASSIN A 1280343 N, Y 0.61 0.81 0.61 5 7.52971875 5 7.52971875 4.67342479051531 4.67342479051531 Yes 4.30102999566398 1.61117790218461 2.85629395948469 C26H28FNO6S CC1(C)OC[C@@H](O1)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc4ccc(cc4)c5nc6ccc(F)cc6s5 RRWQZSALFLDZDU-BKSKZGTRSA-N 2-(4-(((3aR,5R,6S,6aR)-5-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yloxy)methyl)phenyl)-6-fluorobenzo[d]thiazole 1280564 Y 0.61 1.01 0.61 5 5.25144017857144 5 5.25144017857144 6.46469055998346 6.46469055998346 Yes 7.91 0.812326611745029 -1.21325038141202 C22H24FNO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(F)c(OC)c(OC)c(OC)c23)NC(=O)C XUHRTKJGQCZXAD-HNNXBMFYSA-N 4-fluorocolchicine 1280567 Y 1.01 1.01 1.01 3 6.29217410714286 3 6.29217410714286 5.20664672262716 5.20664672262716 Yes 7.95333333333333 1.20848877259104 1.0855273845157 C22H24INO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(I)c(OC)c(OC)c(OC)c23)NC(=O)C WIWJNCZWMJJTJH-HNNXBMFYSA-N 4-iodocolchicine 1280574 N, Y 0.81 0.21 0.81 5 3.74537535714286 5 6.08262678571429 5.60574279002187 5.60574279002187 Yes 6.5975 1.08507061660789 0.47688399569242 C20H22ClNO5 COC1=CC=C2C(=CC1=O)[C@@H](N)CCc3c(Cl)c(OC)c(OC)c(OC)c23 DSHKSQLFKDTXKT-ZDUSSCGKSA-N 4-chlorodeacetylcolchicine 1280931 N, Y 0.152857142857143 0.295714285714286 0.152857142857143 7 6.51046428571429 7 6.51046428571428 3.97529209989916 3.97529209989916 Yes 1.63773230296195 2.53517218581512 C32H46N6O4 CN(C)CCCCNCCC(=O)Nc1cccc2C(=O)c3cccc(NC(=O)CCNCCCCN(C)C)c3C(=O)c12 IHNUMUDKCDWVHT-UHFFFAOYSA-N N,N'-(9,10-dioxo-9,10-dihydroanthracene-1,8-diyl)bis(3-(4-(dimethylamino)butylamino)propanamide) 1283581 Y 0.343333333333333 1.01 0.121111111111111 9 5.66281944444444 9 5.66281944444445 4.71474104006637 4.71474104006637 Yes 4.66551499783199 1.20108811837622 0.948078404378077 C33H52O6 C\C=C(/C[C@@H](C)CO)\C(=O)[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C)OC(=O)C XCHNCHAOHYJKCR-KKMGDKMZSA-N E-(25R)-23-Ethylidene-26-hydroxy-5alpha-cholestan-22-one-3beta,16beta-diyldiacetate 1283582 N, Y 0.343333333333333 0.343333333333333 0.121111111111111 9 5.58614702380952 9 5.58614702380952 4.4852981465716 4.4852981465716 Yes 4.46327249674799 1.24543493905291 1.10084887723792 C33H50O6 C\C=C(/C[C@@H](C)CO)\C(=O)[C@@H](C)[C@H]1[C@H](C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C)OC(=O)C QODKPZYFHHNMLQ-RWLVMMNYSA-N E-(25R)-23-Ethylidene-26-hydroxy-cholesta-5-ene-22-one-3beta,16beta-diyldiacetate 1283590 N, Y 1.01 0.81 0.41 5 5.00095535714286 5 5.00095535714286 4.90656385672475 4.90656385672475 Yes 1.01923780127487 0.0943915004181104 C24H23NO4 C1CC2Cc3c(CN2C1)c4cc5OCCOc5cc4c6cc7OCCOc7cc36 LCQXBJBYAFGUBG-UHFFFAOYSA-N dl-2,3-Ethylenedioxy-6,7-ethylenedioxyphenanthro[9,10-b]indolizidine 1283592 N, Y 0.96 0.91 0.71 20 6.0812671875 20 5.60775 5.08640446868183 5.08640446868183 Yes 1.10249785177884 0.52134553131817 C24H27NO5 COc1cc2c3CN4CCC[C@@H]4[C@H](O)c3c5cc(OC)c(OC)cc5c2cc1OC JWHWLMNMGLICQZ-KOSHJBKYSA-N (13aR,14R)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-14-ol 1283606 N, Y 1.01 0.51 1.01 2 6.57241517857143 2 6.57241517857143 4.95552923308258 4.95552923308258 Yes 1.32627916604642 1.61688594548885 C25H29NO4 COc1cc2c3C[C@H]4CCCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC LTUGUGXKMMPGRF-OAHLLOKOSA-N (R)-2,3,6,7-tetramethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline 1283607 Y 1.01 1.01 1.01 2 8.301 2 8.301 8.569625 8.569625 Yes 0.968653820908149 -0.268625 C24H27NO3 COc1ccc2c3CN4CCCC[C@H]4Cc3c5cc(OC)c(OC)cc5c2c1 RSHYSOGXGSUUIJ-HNNXBMFYSA-N (S)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline 1283608 Y 0.367142857142857 1.01 0.224285714285714 14 7.42997775432012 14 7.5487931547619 5.79319430604445 5.71904353887804 Yes 1.31993979473058 1.82974961588386 C24H27NO3 COc1ccc2c3C[C@@H]4CCCCN4Cc3c5cc(OC)c(OC)cc5c2c1 ANTGAFQZQJMDNP-HNNXBMFYSA-N (S)-3,6,7-Trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline, (S)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline 1283609 Y 0.367142857142857 1.01 0.224285714285714 14 6.57112616921769 14 6.27745634920635 5.83917763333252 5.80259520230737 Yes 1.08183599412728 0.47486114689898 C24H27NO3 COc1ccc2c3C[C@H]4CCCCN4Cc3c5cc(OC)c(OC)cc5c2c1 ANTGAFQZQJMDNP-OAHLLOKOSA-N (R)-3,6,7-Trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline, (R)-3,6,7-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline 1283610 N, Y 1.01 0.51 1.01 2 6.5933125 2 6.5933125 5.56934357917193 5.56934357917193 Yes 1.18385809858409 1.02396892082807 C25H29NO5 COc1cc2c3CN4CCCC[C@H]4[C@@H](O)c3c5cc(OC)c(OC)cc5c2cc1OC QMKFMAIEWFWSKC-UQBPGWFLSA-N (14aS,15S)-2,3,6,7-tetramethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinolin-15-ol 1283852 Y 1.01 1.01 1.01 7 6.37749553571428 7 6.37749553571428 4.67014140596301 4.67014140596301 Yes 5.25428571428571 1.36558938613106 1.70735412975127 C40H68O14 CO[C@]1(CC[C@@H](C)CO)O[C@H]2C[C@H]3[C@@H]4CCC5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]2(O)[C@@H]1C)O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O ZAYFXUXFNHNULD-LYZJMVFPSA-N (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1R,2S,4S,6R,7S,8S,9S,12S,13S,16S)-8-hydroxy-6-[(3R)-4-hydroxy-3-methylbutyl]-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 1284006 N, Y 1.01 0.276666666666667 0.343333333333333 15 4.67592817460317 15 5.20312053571429 5.09547583034571 5.09547583034571 Yes 5 1.02112554527833 0.10764470536858 C31H28N2O9S COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NS(=O)(=O)c4cccc5cccnc45)c6cc7OCOc7cc26 YYSGFSOCKHKBHG-SLFPAOIGSA-N 4beta-[Quinoline-8-sulphonamido]podophyllotoxin 1284007 Y 0.135 1.01 0.635 8 5.42237890625 8 5.66065625 5.49211211946429 5.49211211946429 Yes 1.03068839944807 0.16854413053571 C26H23Cl2NO9S2 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NS(=O)(=O)c4cc(Cl)sc4Cl)c5cc6OCOc6cc25 SPYDOIPXQFPMDL-UIJCFEMGSA-N 4beta-[2,5-Dichlorothiophene-3-sulphonamido]podophyllotoxin 1284008 N, Y 0.0766666666666667 0.543333333333333 0.343333333333333 15 5.88256130952381 15 6.31612589285715 5.08588325541742 5.08588325541742 No 5 1.24189360542818 1.23024263743973 C26H24BrNO9S2 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NS(=O)(=O)c4ccc(Br)s4)c5cc6OCOc6cc25 YCXNOVIXRIGKCZ-XKXDIVCFSA-N 4beta-[5-Bromothiophene-2-sulphonamido]podophyllotoxin 1284015 N, Y 1.01 0.21 0.61 5 5.7006875 5 5.7006875 4.80418794221537 4.80418794221537 Yes 1.18660792803439 0.89649955778463 C33H29BrN2O10S2 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccc(NS(=O)(=O)c5ccc(Br)s5)cc4)c6cc7OCOc7cc26 ROXQXESWFMGMOD-JEFBXYLFSA-N 4beta-[4'-(5-Bromothiophene-2-sulphonamido)benzamide]podophyllotoxin 1284016 N, Y 1.01 0.61 0.61 5 5.49829464285714 5 5.49829464285714 5.06116679057143 5.06116679057143 Yes 1.08636898770063 0.437127852285711 C35H30N4O10S2 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccc(NS(=O)(=O)c5cccc6nsnc56)cc4)c7cc8OCOc8cc27 UURWNOBZPWPZQM-AOVYYMIUSA-N 4beta-[4'-(Benzo[c][1,2,5]thiadiazole-4-sulphonamido)benzamide]podophyllotoxin 1307189 Y N, Y 0.287777777777778 0.898888888888889 0.0377777777777778 72 5.06652752976191 72 mild 6.277875 5.78598214285714 3.42291260429599 3.42291260429599 No 1.69036806128072 2.36306953856115 C21H25NO5 COc1ccc2c(c1)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C FEPNCXXZWLXIHV-KRWDZBQOSA-N N-acetylcolchinol methylether, SID102603 1306102 Y Y 0.944426229508197 1.01 0.0427868852459016 61 7.24149736533958 61 potent 6.65675 6.65675 4.51107507118828 4.51107507118828 No 1.47564602560394 2.14567492881172 C30H31NO10 COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(=C(O)C[C@]4(O)[C@@H](O)c3c5C[C@]6(C(=CCCC6(C)C)C)c1c25)C(=O)N SUWQGLGDFGHZNH-WBWZXODPSA-N SID436556, Viridicatumtoxin 1297777 Y N, Y 0.297671232876712 0.845616438356164 0.0373972602739726 73 3.84914469178082 73 potent 6.59025 5.26394791666667 3.43492285676897 3.43492285676897 No 2 1.53247922476435 1.8290250598977 C11H14N4S C\C(=N/NC(=S)N1CCC1)\c2ccccn2 XDHBUMNIQRLHGO-UKTHLTGXSA-N NSC319726, SID131404668, SID456841 1299928 N, Y 0.251379310344828 0.51 0.0444827586206897 58 4.78192494811268 58 6.89919089673913 2.2894996024346 2.2894996024346 No 3.01340558845378 4.60969129430453 C14H14O2Se COc1ccc([Se]c2ccc(OC)cc2)cc1 LURBCACEKXUJEG-UHFFFAOYSA-N 1,1'-selenobis[4-methoxybenzene], SID495986 1323743 N, Y 0.219677419354839 0.639032258064516 0.0583870967741936 62 4.84455808873417 62 6.74313020833333 2.24931148548991 2.24931148548991 No 2.04189655172414 2.99786412501452 4.49381872284342 C14H14Se2 Cc1ccc([Se][Se]c2ccc(C)cc2)cc1 KJCNOACMRYZZFR-UHFFFAOYSA-N 1,2-Bis(4-methylphenyl)diselane, SID495988 1299463 Y N, Y 0.297878787878788 0.994848484848485 0.0403030303030303 66 6.59436997655123 66 potent 7.64225 6.59436997655123 4.2573671414537 4.2573671414537 No 1.54893147747167 2.33700283509753 C16H16N4O2 NCCCNc1c2ccccc2nc3cccc(c13)[N+](=O)[O-] CAFAFONOMYEYHO-UHFFFAOYSA-N N1-(1-nitroacridin-9-yl)propane-1,3-diamine, SID509929 1309727 Y N, Y 0.317692307692308 0.486923076923077 0.0561538461538462 65 2.73311043040293 65 potent 6.91525 5.36317309523809 4.08112887468592 4.08112887468592 No 1.31413960693678 1.28204422055217 C14H20N4S C\C(=N/NC(=S)N1CCCCC1)\c2cccc(C)n2 PVHGAKSBSCSRFX-FOWTUZBSSA-N SID131404673, SID515391 1316746 Y Y 0.952028985507246 1.01 0.111449275362319 69 5.893375 69 mild 5.893375 5.893375 3.42474579765225 2.75135404433224 Yes 2 2.14199078164451 3.14202095566776 C48H40N4O11 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N/c5ccc(N[C@H]6[C@H]7COC(=O)[C@@H]7[C@H](c8cc(OC)c(O)c(OC)c8)c9cc%10OCOc%10cc69)cc5)c%11ccccc%11nc34)C2=O QPEJOQWVBDJCKB-LXNUQBGFSA-N (19S)-19-ethyl-19-hydroxy-10-[(Z)-N-(4-{[(10S,11S,15R,16R)-16-(4-hydroxy-3,5-dimethoxyphenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-10-yl]amino}phenyl)carboximidoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione, SID519826 1307785 Y Y 0.295714285714286 1.01 0.0576190476190476 63 5.88577039399093 63 ultrapotent 8.063625 5.54765178571428 3.81219808972757 3.88938820484402 No 1.42635589288953 1.65826358087027 C28H26O9 COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c4ccccc4)c5ccc6OCOc6c5 SAGBWAVFZFVBBQ-GWNOIRNCSA-N SID521787, methyl 4'-demethoxy-3',4'-methylenedioxyrocaglate 1303659 Y N, Y 0.333076923076923 0.102307692307692 0.0715384615384615 65 5.19506370535714 65 mild 6.006875 6.24028236607143 2.54501206720159 2 No 2 3.12014118303572 4.24028236607143 C17H13ClN4 Clc1ccc(N\N=C(/c2ccccc2)\c3ccccn3)nc1 YHHFKWKMXWRVTJ-OQKWZONESA-N 5-chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)pyridine, SID524082 1287727 Y Y 0.412298850574713 1.01 0.274367816091954 87 5.27175697865353 87 mild 5.42857142857143 5.28571428571429 3.77825124952379 3.44467778287312 Yes 1.53445826253903 1.84103650284117 C22H20O8 CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c4c(O[C@H]5OC=C[C@@]45O)cc3Oc12 VXTQFTUOAJRUDO-IFMALSPDSA-N Austocystin D, SID131404765, SID527189 AUSTOCYSTIN D 1309211 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.37695833333333 3 6.37695833333334 5.58125774008823 5.47105683520564 Yes 1.16558071418639 0.905901498127697 C33H38N4O6S C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc3ccc(NC(=O)Cc4cn(C)c5ccccc45)cc3C1=O MBNYKVGBGKAAES-INEJIFKHSA-N SID85795338 1296539 N, Y 0.21 0.21 0.61 5 6.12995625 5 6.12995625 5.40047379245619 5.64042632846849 Yes 1.08678952494437 0.48952992153151 C34H43ClN6O5 CC[C@@]12[C@H](C[C@H](CC(=O)NCCCN(C)C)C(=O)N1CCc3c2[nH]c4ccc(Cl)cc34)C(=O)N5CCN(CC5)C(=O)c6occc6 SRBBMXZESRWFPS-SAYGYDPZSA-N SID87336927 1331964 N, Y 0.743333333333333 0.376666666666667 0.643333333333333 60 3.07011856646825 60 5.05415625 5.5142671270359 5.5142671270359 Yes 6.18556223305932 0.916559922391133 -0.4601108770359 C21H20O7 COc1ccc2C(C3=C(COC3=O)Oc2c1)c4cc(OC)c(OC)c(OC)c4 HATZBFXMURZONN-UHFFFAOYSA-N 6-methoxy-9-(3,4,5-trimethoxyphenyl)-3,9-dihydro-1H-furo[3,4-b]chromen-1-one 1331965 N, Y 0.789411764705882 0.421764705882353 0.612941176470588 68 5.10878598345588 68 5.60157455357143 6.13631195311743 6.13631195311743 Yes 7.23076188678527 0.912856875003831 -0.534737399546001 C20H16O7 COc1ccc2C(C3=C(COC3=O)Oc2c1)c4cc(OC)c5OCOc5c4 WABKWFNCJFJSQT-UHFFFAOYSA-N 6-methoxy-9-(7-methoxybenzo[d][1,3]dioxol-5-yl)-3,9-dihydro-1H-furo[3,4-b]chromen-1-one 1331978 Y 0.676666666666667 1.01 0.343333333333333 3 4.52568809523809 3 6.44558928571428 4.20643462269435 4.20643462269435 Yes 1.53231652548202 2.23915466301993 C21H22F3NO6 COc1ccc2c(c1)C(CC(O)c3cc(OC)c(OC)c(OC)c23)NC(=O)C(F)(F)F XBIHDRYIUHKZRP-UHFFFAOYSA-N (cis-trans)-N-(7-Hydroxy-3,9,10,11-tetramethoxy-6,7-dihydro-5Hdibenzo[a,c][7]cyclohepten-5-yl)-2,2,2-trifluoroacetamide 1331981 N, Y 0.81 0.41 0.41 5 5.90410892857144 5 6.04013392857144 5.35921425577416 5.35921425577416 Yes 5.87635747210834 1.12705587802608 0.68091967279728 C20H18F3NO6 COc1cc2C(=O)CC(NC(=O)C(F)(F)F)c3cc(O)ccc3c2c(OC)c1OC JMIHJILAEYXWTJ-UHFFFAOYSA-N N-(3-Hydroxy-9,10,11-trimethoxy-7-oxo-6,7-dihydro-5Hdibenzo[a,c][7]cyclohepten-5-yl)-2,2,2-trifluoroacetamide 1331983 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 4.01061517857143 3 5.02655803571429 5.45322101160853 5.45322101160853 Yes 0.921759456477927 -0.42666297589424 C21H20F3NO6 COc1ccc(c(OC)c1OC)c2ccc(OC)c3C(=O)CC(NC(=O)C(F)(F)F)c23 AHSWGDYQTMNWRW-UHFFFAOYSA-N N-[4-Methoxy-3-oxo-7-(2,3,4-trimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide 1332709 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.79725 3 5.79725 5.31283244317089 5.31283244317089 Yes 4.76666666666667 1.09117877554218 0.48441755682911 C30H28O11 CO[C@@H]1C(=O)c2c(O)cc(OC)c3c2c4c5C(=C(OC)C(=O)c6c(O)cc(OC)c3c56)[C@]7(O)O[C@@H](C)C[C@]14[C@@]7(C)O BICCOWDUSAMKDM-ADIQIQHOSA-N Phaeosphaerin D PHAEOSPHAERIN D 1332710 Y 1.01 1.01 0.676666666666667 3 6.854203125 3 6.854203125 5.76547104053469 5.76547104053469 Yes 5.02333333333333 1.18883662354921 1.08873208446531 C30H26O11 CO[C@H]1C(=O)c2c(O)cc(OC)c3c4c(OC)cc(O)c5C(=O)C(=C6c(c(c23)[C@@]17C[C@H](C)O[C@]6(O7)C(=O)C)c45)OC UGUJKMQYMPNTTH-CYGBTTJPSA-N Phaeosphaerin E PHAEOSPHAERIN E 1332711 N, Y 1.01 0.676666666666667 0.676666666666667 3 7.79877901785715 3 7.79877901785715 5.68125048890099 5.68125048890099 Yes 4.99 1.37272226125094 2.11752852895616 C30H26O11 CO[C@@H]1C(=O)c2c(O)cc(OC)c3c4c(OC)cc(O)c5C(=O)C(=C6c(c(c23)[C@]17C[C@H](C)O[C@@]6(O7)C(=O)C)c45)OC UGUJKMQYMPNTTH-TYQMDDDJSA-N Phaeosphaerin F PHAEOSPHAERIN F 1332728 N, Y 0.76 0.76 0.76 4 5.0309375 4 5.0309375 4.74915976396752 4.74915976396752 Yes 5.53333333333333 1.05933212400441 0.28177773603248 C38H52O9 CC(C)[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c2c(O)c(C(=O)C(C)C)c3OC(C)(C)C[C@H]4[C@H]5C(C)(C)C(=O)C(C)(C)[C@@]5(O)Oc2c34 AAAZHHFCYMSXNC-DGFBKQBBSA-N rel-Myrtucommulone J 1332863 N, Y 1.01 0.343333333333333 0.843333333333333 6 5.98188839285715 6 5.98188839285715 4.87387166369149 4.87387166369149 Yes 4.828 1.2273381011281 1.10801672916566 C49H62O18 C[C@@H]1O[C@H](CC[C@@H]1O[C@H]2CCC(=O)[C@H](C)O2)O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)c4ccc5C(=O)c6c(O)c(C[C@](C)(CC(=O)O)O[C@H]7CC[C@H](O[C@H]8CCC(=O)[C@H](C)O8)[C@H](C)O7)ccc6C(=O)c5c4O FMPNXDMJKBQLJR-SVDKGFTASA-N Grincamycin B GRINCAMYCIN B 1332865 Y 1.01 1.01 0.843333333333333 6 7.87025000000001 6 7.87025000000002 6.74742931167945 6.74742931167945 Yes 4.864 1.16640718063945 1.12282068832057 C43H50O16 C[C@@H]1O[C@H](CC[C@@H]1O[C@H]2CCC(=O)[C@H](C)O2)O[C@@](C)(CC(=O)O)Cc3ccc4C(=O)c5c(O)c(ccc5C(=O)c4c3O)[C@H]6C[C@H]7O[C@H]8CC(=O)[C@H](C)O[C@H]8O[C@@H]7[C@@H](C)O6 RTZAMMXBZUIQSH-HIAMVLHPSA-N Grincamycin D GRINCAMYCIN D 1332866 N, Y 1.01 0.343333333333333 0.843333333333333 6 7.33930468750001 6 7.33930468750002 6.58670798893278 6.58670798893278 Yes 4.756 1.11425991554989 0.752596698567237 C49H60O17 C[C@@H]1O[C@H](CC[C@@H]1O[C@H]2CCC(=O)[C@H](C)O2)O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)c4ccc5C(=O)c6c(O)c7C[C@](C)(CC(=O)c7cc6C(=O)c5c4O)O[C@H]8CC[C@H](O[C@H]9CCC(=O)[C@H](C)O9)[C@H](C)O8 PODCUTRKQPEUAQ-YVFZMJNESA-N Grincamycin E GRINCAMYCIN E 1332868 N, Y 1.01 0.176666666666667 0.843333333333333 6 6.3710625 6 6.3710625 6.47847933882385 6.47847933882385 Yes 5.278 0.983419436382219 -0.10741683882385 C49H62O18 C[C@@H]1O[C@H](CC[C@@H]1O[C@H]2CCC(=O)[C@H](C)O2)O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)c4ccc5C(=O)C6=C(C=C[C@]7(O)C[C@](C)(CC(=O)[C@]67O)O[C@H]8CC[C@H](O[C@H]9CCC(=O)[C@H](C)O9)[C@H](C)O8)C(=O)c5c4O JEMVIRAQUIJOCL-XURVNGJNSA-N Grincamycin GRINCAMYCIN 1333955 Y 0.343333333333333 1.01 0.343333333333333 3 4.57706666666667 3 5.100375 5.2825672243547 6.6652779528338 Yes 0.765215649833707 -1.5649029528338 C19H21FIN3O5 Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c3CCCC(=O)c13 WRVBDJLAGINJKL-NSHDSACASA-N (S)-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodophenylamino)-1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide 1333956 N, Y 0.047037037037037 0.121111111111111 0.047037037037037 27 5.5665941468254 27 5.6336163431677 3.66571165272734 3.64508674376557 No 1.54553697598644 1.98852959940213 C19H21FIN3O5 Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c3CCCC(=O)c13 WRVBDJLAGINJKL-LLVKDONJSA-N (R)-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodophenylamino)-1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide 1333962 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 4.79535416666667 3 5.3095 5.03655960478727 5.55335614809725 Yes 0.956088509075579 -0.24385614809725 C19H21BrFN3O5 Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@H](O)CO)c3CCCC(=O)c13 WSLOVPWTBFBTEQ-LLVKDONJSA-N (R)-2-(4-bromo-2-fluorophenylamino)-N-(2,3-dihydroxypropoxy)-1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide 1333988 Y 1.01 1.01 1.01 3 6.09943861607143 3 6.09943861607143 5.16124464612771 5.16124464612771 Yes 4.22184874961636 1.18177669036627 0.938193969943718 C43H66O15 COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C(=O)C=C5[C@@H]6C[C@](C)(CC[C@]6(C)CC[C@@]45C)C(=O)O)C2(C)C)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H]1O LWYFBXQCUAROMX-UDDJROINSA-N Glycyrrhetinic acid 3-O-beta-D-galactopyranosyl-(1->3)-beta-D-glucuronopyranoside-6-O-methyl ester 1334120 N, Y 0.438571428571429 0.295714285714286 0.152857142857143 7 5.03321645408163 7 5.423859375 4.94923722155687 4.94923722155687 Yes 1.09589804088918 0.474622153443131 C28H30O7 CC(=CCC1(CC=C(C)C)C(=O)C(=C(O)C2=C1C(=O)c3c(O)c4C=CC(C)(C)Oc4cc3O2)O)C PBHSSDRLJOYTHW-UHFFFAOYSA-N Oliganthin A OLIGANTHIN A 1334124 N, Y 0.438571428571429 0.724285714285714 0.152857142857143 7 5.22413839285714 7 5.423859375 4.58752947059306 4.58752947059306 Yes 1.18230507504485 0.836329904406941 C29H34O7 CO[C@@]12C[C@H]3C(C)(C)O[C@@](CC=C(C)C)(C1=O)[C@]34Oc5c(CC=C(C)C)c(O)cc(O)c5C(=O)C4=C2 NROYLORRLOZTAW-POBVQFHHSA-N Gaudichaudione H GAUDICHAUDIONE H 1335601 Y 1.01 1.01 1.01 2 6.08815625 2 6.08815625 4.86241920437955 4.86241920437955 Yes 1.25208378671186 1.22573704562045 C32H44O8 CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1C(=O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZSGJRPBLAQOJIU-VJHVQIKASA-N (R)-6-hydroxy-6-((8S,9R,10R,13R,14S,17S)-2-hydroxy-4,4,9,13,14-pentamethyl-3,11,16-trioxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxoheptan-2-yl acetate 1335611 Y 1.01 1.01 1.01 2 5.15175 2 5.15175 4.52999743070228 4.52999743070228 Yes 1.13725230064895 0.62175256929772 C33H46N2O6S CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](Cc5sc(N)nc5C4(C)C)[C@]3(C)C(=O)C[C@]12C YYOPPNKKUQRNPI-ZPYNUUIZSA-N (3E,6R)-6-[(1R,2R,13S,14S,16R,17R,18R)-6-amino-16-hydroxy-1,9,9,14,18-pentamethyl-20-oxo-5-thia-7-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),6,10-trien-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate 1335613 Y 1.01 1.01 1.01 2 6.96915625 2 6.96915625 4.88746862774422 4.88746862774422 Yes 1.42592347507642 2.08168762225578 C32H45BrO7 CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](Br)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C VMCJKTRJGFZYKA-DKRGWESNSA-N (R,E)-6-((2S,8S,9R,10R,13R,14S,16R,17R)-2-bromo-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate 1335614 Y 1.01 1.01 1.01 2 5.21571875 2 5.21571875 4.78710798789477 4.78710798789477 Yes 1.08953438342922 0.42861076210523 C32H47NO7 CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(N)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C GLFCZROKYMLULC-LAMASETHSA-N (R)-6-((8S,9R,10R,13R,14S,16R,17R)-2-amino-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate 1335615 Y 1.01 1.01 1.01 2 5.66053125 2 5.66053125 4.10138079827632 4.10138079827632 Yes 1.38015257017318 1.55915045172368 C34H49NO8 CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(N)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)[C@H]1[C@@](C)(O)C(=O)CCC(C)(C)OC(=O)C RIBBMOOLKPOSDS-HUHBOWMASA-N (R)-6-((8S,9R,10R,13R,14S,16R,17R)-16-acetoxy-2-amino-4,4,9,13,14-pentamethyl-3,11-dioxo-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate 1335617 Y 1.01 1.01 1.01 2 6.2328125 2 6.2328125 5.70975913443031 5.70975913443031 Yes 1.09160690552 0.52305336556969 C40H52N4O8S2 CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](OC(=S)n5ccnc5)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)OC(=S)n6ccnc6 BQNCAFLVABIOQD-VUCWPRCNSA-N (R)-6-((2S,8S,9R,10R,13R,14S,16R,17R)-2,16-bis(1H-imidazole-1-carbonothioyloxy)-4,4,9,13,14-pentamethyl-3,11-dioxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-2-methyl-5-oxoheptan-2-yl acetate 1335624 Y 1.01 1.01 1.01 2 5.75065 2 5.75065 5.49316519607339 5.49316519607339 Yes 1.04687366841082 0.25748480392661 C34H48O8 CC(=CCC(=O)[C@](C)(O)[C@H]1[C@@H](C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](OC(=O)C)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)OC(=O)C)C GTQGZRBOWSWTDU-NCPAAEHSSA-N (2S,8S,9R,10R,13R,14S,16R,17R)-17-((R)-2-hydroxy-6-methyl-3-oxohept-5-en-2-yl)-4,4,9,13,14-pentamethyl-3,11-dioxo-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,16-diyl diacetate 1335665 N, Y 1.01 0.343333333333333 1.01 3 4.395265625 3 5.226609375 5.41828075553038 5.41828075553038 Yes 0.964625055588944 -0.19167138053038 C23H13Cl2F3N2O7 COc1ccc(cc1)C(=O)\C=C\c2cc(Cl)cc(Cl)c2Oc3c(cc(cc3[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] QGYGDDNQGBQFSU-QPJJXVBHSA-N (E)-3-(3,5-Dichloro-2-(2,6-dinitro-4-(trifluoromethyl)phenoxy)phenyl)-1-(4-methoxyphenyl)prop-2-en-1-one 1335672 N, Y 1.01 0.676666666666667 1.01 3 6.04111160714286 3 6.04111160714286 6.02086669642326 6.02086669642326 Yes 1.0033624578886 0.0202449107196001 C22H10Br2ClF3N2O6 [O-][N+](=O)c1cc(cc(c1Oc2c(Br)cc(Br)cc2\C=C\C(=O)c3ccc(Cl)cc3)[N+](=O)[O-])C(F)(F)F PTYPWUFYURBZRF-ZZXKWVIFSA-N (E)-1-(4-Chlorophenyl)-3-(3,5-dibromo-2-(2,6-dinitro-4-(trifluoromethyl)phenoxy)phenyl)prop-2-en-1-one 1336817 N, Y 1.01 0.21 1.01 5 5.55309982142857 5 5.55309982142857 5.48697709106067 5.48697709106067 Yes 5.408 1.01205084863132 0.0661227303679013 C29H21BrN2O2 [Br-].O=C(C[n+]1ccn(c1)c2ccc(cc2)c3oc4ccccc4c3)c5ccc6ccccc6c5 BZMKEMXUPFKNEO-UHFFFAOYSA-M 1-(4-(benzofuran-2-yl)phenyl)-3-(2-(naphthalen-2-yl)-2-oxoethyl)-1H-imidazol-3-ium bromide 1337608 Y 1.01 1.01 0.480588235294118 17 7.5365 17 7.5365 4.57614366143473 5.0029461256482 Yes 1.50641238396777 2.5335538743518 C30H44O7 CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ALPSEMFPAVSKJO-WCGKEEAASA-N 3-epi-isocucurbitacin D 1337803 N, Y 1.01 0.21 0.41 5 5.19439732142857 5 5.50496428571429 5.5786364712143 5.5786364712143 Yes 7.32340350972271 0.986793872323432 -0.0736721855000146 C20H23NO4 COc1ccc2C(=CCCc2c1N)c3cc(OC)c(OC)c(OC)c3 MKAJNQGWJAFIBW-UHFFFAOYSA-N 2-Methoxy-5-(3,4,5-trimethoxyphenyl)-7,8-dihydronaphthalen-1-amine 1337824 N, Y 0.911639344262295 0.928032786885246 0.370655737704918 61 5.66437535580486 61 5.57923465057319 7.33811513977043 7.47129065477392 Yes 7.47129065477392 0.746756471990316 -1.89205600420073 C18H22O5 COc1ccc(cc1O)C(C)c2cc(OC)c(OC)c(OC)c2 QYGLZHAKPJPOGY-UHFFFAOYSA-N (+/-)-Isoerianin, Isoerianin, rac-2-Methoxy-5-(1-(3,4,5-trimethoxyphenyl)ethyl)phenol ISOERIANIN 1337838 N, Y 1.01 0.51 1.01 4 6 4 6 4.96870806666525 4.96870806666525 Yes 5.42 1.20755736088695 1.03129193333475 C28H27F3O7 CC1(C)CCC(=O)[C@]2(COC(=O)[C@@]34[C@H](OC(=O)c5ccc(cc5)C(F)(F)F)[C@@H](CC[C@@H]23)C(=C)C4=O)[C@@H]1C=O LLXYOGGYZQVERW-GEFFFCTPSA-N ent-1,6,7,15-Tetraoxo-7,20-epoxy-(14beta-O-p-trifluoromethylbenzoyl)-6,7-seco-16-kaurene 1337842 N, Y 1.01 0.51 1.01 4 6.601046875 4 7.100625 5.18868777377374 5.18868777377374 Yes 5.59666666666667 1.36848184157277 1.91193722622626 C27H27ClO7 CC1(C)CCC(=O)[C@]2(COC(=O)[C@@]34[C@H](OC(=O)c5ccc(Cl)cc5)[C@@H](CC[C@@H]23)C(=C)C4=O)[C@@H]1C=O SVGJZGOCOCHHNR-GEFFFCTPSA-N ent-1,6,7,15-Tetraoxo-7,20-epoxy-(14beta-O-p-chlorobenzoyl)-6,7-seco-16-kaurene 1337843 N, Y 1.01 0.51 1.01 4 7.100625 4 7.100625 5.02664739516312 5.02664739516312 Yes 5.67666666666667 1.41259659605974 2.07397760483688 C27H27ClO7 CC1(C)CCC(=O)[C@]2(COC(=O)[C@@]34[C@H](OC(=O)c5ccccc5Cl)[C@@H](CC[C@@H]23)C(=C)C4=O)[C@@H]1C=O CGCFRPOUIFPRSJ-YHLGOFHZSA-N ent-1,6,7,15-Tetraoxo-7,20-epoxy-(14beta-O-o-chlorobenzoyl)-6,7-seco-16-kaurene 1337907 Y 1.01 1.01 1.01 2 7.42065178571429 2 7.42065178571429 6.65415579413323 6.65415579413323 Yes 1.11519056891587 0.766495991581061 C46H56N4O8 CCC1=C[C@@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@@](O)(COC(=O)C)[C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89 OSVQMDDTAVZBKQ-BJQMPEKASA-N 3-Demethoxycarbonyl-3-(acetoxymethyl)-vinorelbine 1337908 N, Y 1.01 0.51 1.01 2 5.66799553571429 2 5.66799553571429 7.21802752318371 7.21802752318371 Yes 0.785255461760038 -1.55003198746942 C47H58N4O8 CCOc1cc2N(C)[C@H]3[C@@](O)(COC(=O)C)[C@H](OC(=O)C)[C@]4(CC)C=CCN5CC[C@]3([C@H]45)c2cc1[C@]6(C[C@H]7CN(CC(=C7)CC)Cc8c6[nH]c9ccccc89)C(=O)OC GDNOFLSXYJTIRR-WIKZPUGXSA-N 3-Demethoxycarbonyl-3-(acetoxymethyl)-16-ethoxy-vinorelbine 1337913 Y 1.01 1.01 1.01 2 5.99496875 2 5.99496875 5.40757224829925 5.40757224829925 Yes 1.10862480882904 0.58739650170075 C49H60N4O10 CCC1=C[C@@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OCCOC(=O)C)N(C)[C@H]7[C@@](O)(COC(=O)C)[C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89 VYIRCKMBDUTRID-JHNILHORSA-N 3-Demethoxycarbonyl-3-(acetoxymethyl)-16-(2-acetoxy)-ethyloxy-vinorelbine 1337914 Y 1.01 1.01 1.01 2 6.8518125 2 6.8518125 6.71226822648311 6.71226822648311 Yes 1.02078943641828 0.13954427351689 C47H56N4O9 CCC1=C[C@@H]2CN(C1)Cc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC(=O)C)N(C)[C@H]7[C@@](O)(COC(=O)C)[C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89 SUOOHRSRQDBAKF-WIKZPUGXSA-N 3-Demethoxycarbonyl-3-(acetoxymethyl)-16-acetonyloxy-vinorelbine 1337934 N, Y 0.880967741935484 0.848709677419355 0.042258064516129 31 6.54370902937788 31 6.98688839285715 4.35691072467578 3.365 No 2.07634127573764 3.62188839285715 C44H69N5O8S CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC[C@H]3CSC(=N3)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]4CCCN4C1=O)C(C)(C)C SHSVXUUTGUMFAP-UOZKOTSUSA-N Apratoxin S4 APRATOXIN S4 1338197 N, Y 1.01 0.343333333333333 0.343333333333333 3 4.4708318452381 3 5.18735714285714 4.42779781545343 4.54771415213965 Yes 1.14065153818354 0.63964299071749 C30H32N4O3S3 O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)Nc2nc(cs2)c3ccccc3)OCc4ccccc4 SYFAJGRALIQLIN-VWLOTQADSA-N (S)-benzyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-8-(pyridin-2-yldisulfanyl)octan-2-ylcarbamate 1338206 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.9973556547619 3 5.85245089285714 4.69588775243236 4.60388995658673 Yes 1.27119695475868 1.24856093627041 C32H34N2O4S2 O=C(N[C@@H](CCCCCCSSc1ccccn1)C(=O)OCc2cccc3ccccc23)OCc4ccccc4 TZAABCIWJURFOM-LJAQVGFWSA-N (S)-naphthalen-1-ylmethyl 2-(benzyloxycarbonylamino)-8-(pyridin-2-yldisulfanyl)octanoate 1338791 N, Y 0.26 0.26 0.26 4 5.09284182507275 4 5.04154930555556 4.62198524309462 5.25083188241424 Yes 0.960142967524898 -0.209282576858684 C23H24N8O2 COc1ccc(cc1)c2nc(Nc3cccc(NC(=O)NC4CCNC4)c3)nc5[nH]cnc25 ZQTHVAUONMFJHH-UHFFFAOYSA-N 1-(3-(6-(4-methoxyphenyl)-9H-purin-2-ylamino)phenyl)-3-(pyrrolidin-3-yl)urea 1338796 N, Y 0.26 0.76 0.26 4 6.21599441964286 4 6.22589285714286 5.51414250816935 5.93852357961526 Yes 1.04839069402941 0.2873692775276 C25H27N7O3 COc1ccc(cc1OC)c2nc(Nc3cccc(NC(=O)C4CCNCC4)c3)nc5[nH]cnc25 KSGQCBIEDABXGB-UHFFFAOYSA-N N-(3-(6-(3,4-dimethoxyphenyl)-9H-purin-2-ylamino)phenyl)piperidine-4-carboxamide 1339069 N, Y 0.373636363636364 0.464545454545455 0.919090909090909 11 6.43353936688312 11 7.76933482142857 4.68173447503384 4.68173447503384 Yes 4.58375 1.65949924389345 3.08760034639473 C20H26O6 CC1(C)CC[C@@H]2OC(=O)[C@@]34[C@H](O)[C@@H](CC[C@H]3[C@]25CO[C@@H](O)[C@H]15)C(=C)C4=O CTIGXMGFKDJDRU-QLVGEYSLSA-N NA, ent-6beta,14alpha-Dihydroxy-1,7-epoxy-7,15-dioxo-6,20-hemiketal-6,7-seco-16-kaurene 1339071 N, Y 0.581428571428571 0.295714285714286 0.581428571428571 7 5.29081887755102 7 6.37108482142857 5.02402652085142 5.02402652085142 Yes 5.25 1.26812324636154 1.34705830057715 C20H24O6 CC1(C)CCC(=O)[C@]2(COC(=O)[C@@]34[C@H](O)[C@@H](CC[C@@H]23)C(=C)C4=O)[C@@H]1C=O RVCVQDLLWDZJLW-OZKSUCIFSA-N ent-1,6,7,15-Tetraoxo-7,20-epoxy-6,7-seco-16-kaurene 1339074 N, Y 1.01 0.26 1.01 4 4.99759821428572 4 4.99759821428572 4.12479139178804 4.12479139178804 Yes 5.80333333333333 1.21160023370766 0.872806822497679 C23H28O7 CCC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@]4(COC(=O)[C@@]13C(=O)C2=C)[C@H](C=O)C(C)(C)CCC4=O JFHWRBWBKADYNR-KTIATZTGSA-N ent-1,6,7,15-Tetraoxo-7,20-epoxy-(14beta-O-propionyl)-6,7-seco-16-kaurene 1339077 N, Y 1.01 0.51 1.01 4 7.100625 4 7.100625 4.85758030504319 4.85758030504319 Yes 5.68666666666667 1.46176173199403 2.24304469495681 C28H30O8 COc1ccc(cc1)C(=O)O[C@@H]2[C@H]3CC[C@H]4[C@@]5(COC(=O)[C@@]24C(=O)C3=C)[C@H](C=O)C(C)(C)CCC5=O BAFQDHXKOLNLDX-ZADUPDERSA-N ent-1,6,7,15-Tetraoxo-7,20-epoxy-(14beta-O-p-methoxybenzoyl)-6,7-seco-16-kaurene 1339207 N, Y 0.146363636363636 0.0403030303030303 0.51 66 6.23759422348485 66 6.11845138888889 4.26736896727096 4.23821423782271 Yes 1.44363900585453 1.88023715106618 C29H38N2 CCN1CCN(CC1)c2ccc(cc2)C(c3ccccc3)C45CC6CC(CC(C6)C4)C5 YVRGGVNLKYVRQU-UHFFFAOYSA-N 1-Ethyl-4-{4-[alpha-(1-tricyclo[3.3.1.1(3,7)]decyl)phenylmethyl]phenyl}piperazine 1339208 N, Y 0.135 0.135 0.635 24 5.67304817708333 24 5.31091666666667 3.12023039461262 3.54616308861636 Yes 1.49765155576612 1.76475357805031 C33H44N2 C1CCC(CC1)N2CCN(CC2)c3ccc(cc3)C(c4ccccc4)C56CC7CC(CC(C7)C5)C6 MBKZYAWDLFDILI-UHFFFAOYSA-N 1-Cyclohexyl-4-{4-[alpha-(1-tricyclo[3.3.1.1(3,7)]decyl)phenylmethyl]phenyl}piperazine 1339254 N, Y 0.26 0.385 0.885 8 6.97734067514508 8 6.97734067514508 6.47624287616657 6.47624287616657 Yes 1.07737476937788 0.501097798978515 C25H36IN2O9P COc1ccc(\C=C/c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(O)O.C3COCCN3.C4COCCN4 ZIJIJBVHQSDAMU-WNCVTPEDSA-N Morpholine 3-iodo-4,4',5-trimethoxy-Z-stilbene 3'-O-phosphate 1339255 N, Y 0.295714285714286 0.867142857142857 1.01 7 7.28918994665256 7 7.28918994665256 6.65734581330201 6.65734581330201 Yes 1.09490931537431 0.631844133350554 C27H40IN2O7P COc1ccc(\C=C/c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(O)O.C3CCNCC3.C4CCNCC4 LJPVFFIIFFXVBP-WNCVTPEDSA-N Piperidine 3-iodo-4,4',5-trimethoxy-Z-stilbene 3'-O-phosphate 1339256 N, Y 0.295714285714286 0.438571428571429 1.01 7 7.54105977402262 7 7.54105977402263 6.65644797388695 6.65644797388695 Yes 1.13289547272149 0.884611800135677 C23H32IN2O11P COC(=O)CN.COC(=O)CN.COc1ccc(\C=C/c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(O)O ZJVOGQXTJSSSBY-WNCVTPEDSA-N 2-methoxy-2-oxoethanaminium-(Z)-5-(3-iodo-4,5-dimethoxystyryl)-2-methoxyphenyl phosphate 1339257 N, Y 0.26 0.51 0.885 8 6.56543977628286 8 6.56543977628286 6.05106085493679 6.05106085493679 Yes 1.08500640361705 0.514378921346074 C41H46IN4O11P COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34.COc5ccc(\C=C/c6cc(I)c(OC)c(OC)c6)cc5OP(=O)(O)O ITBLKRHEXSVXQU-CWYYKOJASA-N (S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-aminium-(Z)-5-(3-iodo-4,5-dimethoxystyryl)-2-methoxyphenyl phosphate 1339258 N, Y 0.26 0.385 0.885 8 6.59873258842901 8 6.59873258842901 6.47316230340438 6.47316230340438 Yes 1.01939859980934 0.125570285024635 C23H36IN2O13P COc1ccc(\C=C/c2cc(I)c(OC)c(OC)c2)cc1OP(=O)(O)O.OCN(CO)CO.OCN(CO)CO RFOOBJYJYHJULQ-WNCVTPEDSA-N tris(hydroxymethyl)ammonium-(Z)-5-(3-iodo-4,5-dimethoxystyryl)-2-methoxyphenyl phosphate 1339262 N, Y 0.26 0.135 0.885 8 6.28976291352224 8 6.28976291352224 5.64701770011897 5.64701770011897 Yes 1.11382029374368 0.642745213403273 C24H33I2N2O8P COc1ccc(\C=C/c2cc(I)c(OC)c(I)c2)cc1OP(=O)(O)O.C3COCCN3.C4COCCN4 YPPCEGMDTFPFLI-GSBNXNDCSA-N Morpholine 3,5-diiodo-4,4'-dimethoxy-Z-stilbene 3'-O-phosphate 1339263 N, Y 0.26 0.26 0.885 8 6.15189502183432 8 6.15189502183432 5.62240884876018 5.62240884876018 Yes 1.09417425650056 0.529486173074138 C26H37I2N2O6P COc1ccc(\C=C/c2cc(I)c(OC)c(I)c2)cc1OP(=O)(O)O.C3CCNCC3.C4CCNCC4 GEHHQCLWRAPZKF-GSBNXNDCSA-N Piperdine 3,5-diiodo-4,4'-dimethoxy-Z-stilbene 3'-O-phosphate 1339264 N, Y 0.26 0.385 0.885 8 6.24759103852224 8 6.24759103852224 5.5445130652005 5.5445130652005 Yes 1.12680608108484 0.703077973321742 C22H29I2N2O10P COC(=O)CN.COC(=O)CN.COc1ccc(\C=C/c2cc(I)c(OC)c(I)c2)cc1OP(=O)(O)O IVTGPAHLCDWLPY-GSBNXNDCSA-N 2-methoxy-2-oxoethanaminium-(Z)-5-(3,5-diiodo-4-methoxystyryl)-2-methoxyphenyl phosphate 1339265 N, Y 0.26 0.635 0.885 8 6.10972314683432 8 6.10972314683432 5.49436748110218 5.49436748110218 Yes 1.11199754436678 0.615355665732137 C40H43I2N4O10P COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@@H](N)Cc3c[nH]c4ccccc34.COc5ccc(\C=C/c6cc(I)c(OC)c(I)c6)cc5OP(=O)(O)O PEUBQJCZYKJARG-ZKBAYDTASA-N (S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-aminium-(Z)-5-(3,5-diiodo-4-methoxystyryl)-2-methoxyphenyl phosphate 1339266 N, Y 0.26 0.385 0.885 8 6.32208512600099 8 6.32208512600098 5.57465255421753 5.57465255421753 Yes 1.1340769787021 0.747432571783454 C22H33I2N2O12P COc1ccc(\C=C/c2cc(I)c(OC)c(I)c2)cc1OP(=O)(O)O.OCN(CO)CO.OCN(CO)CO KCAFVSIMYCZHPJ-GSBNXNDCSA-N tris(hydroxymethyl)ammonium-(Z)-5-(3,5-diiodo-4-methoxystyryl)-2-methoxyphenyl phosphate 1339281 N, Y 0.106774193548387 0.655161290322581 0.0825806451612903 124 5.27108312932028 124 5.3176801948052 5.14903920783517 5.1685871472849 Yes 5.05438398503415 1.028845996647 0.149093047520295 C40H50N8O6 COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C FKRSSPOQAMALKA-CUPIEXAXSA-N ((S)-1-{(S)-2-[5-(4'-{2-[(S)-1-((S)-2-Methoxycarbonylamino-3-methyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid methyl ester, Daclatasvir, daclatasvir, dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate, dimethyl(2S,2'S)-1,1'-((2S,2'S)-2,2'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate, dimethyl-(2S,2'S)-1,1'-((2S,2'S)-2,2'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate DACLATASVIR 1339323 Y 1.01 1.01 1.01 1 8.12926178825622 1 8.12926178825622 6.92463361121085 6.92463361121085 Yes 1.1739627314137 1.20462817704537 C24H43BN2O6 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 XNPNCEYIPNIVFY-RFYJKJLSSA-N {(1S,2R)-2-Hydroxy-1-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butylcarbamoyl]-propyl}-carbamic acid tert-butyl ester 1339324 Y 1.01 1.01 1.01 1 8.12926178825622 1 8.12926178825622 6.92463361121085 6.92463361121085 Yes 1.1739627314137 1.20462817704537 C27H41BN2O6 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2 IISOOXDZHFZLOQ-BJMHZRHYSA-N {(1S,2R)-2-Hydroxy-1-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butylcarbamoyl]-propyl}-carbamic acid benzyl ester 1339325 Y 1.01 1.01 1.01 1 8.12926178825622 1 8.12926178825622 6.92463361121085 6.92463361121085 Yes 1.1739627314137 1.20462817704537 C19H35BN2O4 CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 JJBDBQWKRVDVRP-VZDDTXQJSA-N (2S,3R)-2-Amino-3-hydroxy-N-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butyl]-butyramide 1339326 Y 1.01 1.01 1.01 1 8.12926178825622 1 8.12926178825622 6.92463361121085 6.92463361121085 Yes 1.1739627314137 1.20462817704537 C26H39BN2O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2 JDBNSQTVPUUVTB-KOLPHUTASA-N N-{(1S,2R)-2-Hydroxy-1-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butylcarbamoyl]-propyl}-benzamide 1339327 Y 1.01 1.01 1.01 1 8.12926178825622 1 8.12926178825622 6.92463361121085 6.92463361121085 Yes 1.1739627314137 1.20462817704537 C25H45BN2O5 CCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 VYPOVAZVOGNOOA-OKYCDZGRSA-N Hexanoic acid{(1S,2R)-2-hydroxy-1-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butylcarbamoyl]-propyl}-amide 1339328 Y 1.01 1.01 1.01 1 8.12926178825622 1 8.12926178825622 6.92463361121085 6.92463361121085 Yes 1.1739627314137 1.20462817704537 C24H37BN4O5 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)O)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2 MFYSPCHSOAMIJR-HNNWASOXSA-N Pyrazine-2-carboxylic acid{(S)-2-hydroxy-1-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butylcarbamoyl]-propyl}-amide 1339405 N, Y 0.152857142857143 0.438571428571429 0.152857142857143 7 7.5893556122449 7 8.51590625 5.25703671302731 4.55773730565437 Yes 1.86845043470037 3.95816894434563 C30H38N2O4S Cn1c(SCC(=O)[C@@]2(O)CC[C@@]3(C)[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)nc6ccccc16 NEPZSVKZUQUWAH-GVRKOPHQSA-N (8R,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,14-trimethyl-17-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one 1339411 N, Y 0.26 0.51 0.26 4 8.18803125 4 8.18803125 3.92795374376157 3.92795374376157 Yes 2.08455388839656 4.26007750623843 C27H32N2O4S2 C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CSc5nc6ncccc6s5)[C@@]4(C)C[C@H](O)[C@H]23 UVWUCKZSCUBVPC-TZDXYYDNSA-N (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-(2-(thiazolo[4,5-b]pyridin-2-ylthio)acetyl)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one 1339543 Y 0.51 1.01 0.26 4 5.80388095238095 4 5.80388095238095 4.93977141104059 4.93977141104059 Yes 1.17492905428965 0.864109541340359 C40H26Br4N4 Brc1ccc2[nH]cc(C(c3ccc(cc3)C(c4c[nH]c5ccc(Br)cc45)c6c[nH]c7ccc(Br)cc67)c8c[nH]c9ccc(Br)cc89)c2c1 PJAPMGSDHIYRGW-UHFFFAOYSA-N 1,4-Bis(di(5-bromo-1H-indol-3-yl)methyl)benzene 1339664 N, Y 0.232222222222222 0.121111111111111 0.343333333333333 9 5.12286458333333 9 6.22553125 4.69679871549491 4.56042439342308 Yes 1.36512103105542 1.66510685657692 C24H24F3N3O6 COc1cc2C(=O)N(CCCN(C)C)C3=C(C(=O)c4cnccc34)c2cc1OC.OC(=O)C(F)(F)F JHPSQQHHLYFYPH-UHFFFAOYSA-N 9-Aza-5,6-dihydro-6-(3-dimethylaminopropyl)-2,3-dimethoxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline Trifluoroacetate 1339700 Y 1.01 1.01 1.01 1 8.12926178825622 1 8.12926178825622 6.92463361121085 6.92463361121085 Yes 1.1739627314137 1.20462817704537 C26H47BN2O8 COCCOCCOCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 XYTNSQSHZAGMSQ-ZOFXWGKMSA-N (2S,3R)-3-Hydroxy-2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-acetylamino}-N-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butyl]-butyramide 1339701 Y 1.01 1.01 0.51 2 7.98844815603287 2 7.98844815603287 6.90219289654187 6.90219289654187 Yes 1.15737828191316 1.086255259491 C33H52BN3O7 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](C)O)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2 ZSLBSKNZSVBEIR-BSDPQGTCSA-N ((S)-1-{(R)-(S)-2-Hydroxy-1-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butylcarbamoyl]-propylcarbamoyl}-3-methyl-butyl)-carbamic acid benzyl ester 1339702 Y 1.01 1.01 0.51 2 8.0313764298424 2 8.0313764298424 6.75671825708283 6.75671825708283 Yes 1.18865048448977 1.27465817275957 C42H64BN3O7 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C3CCCC3)[C@@H](C)O)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4 VFBVENYZVRCTKZ-CNENLEHNSA-N 2-Cyclopentyl-10-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-decanoic acid{(S)-2-hydroxy-1-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.0*2,6*]dec-4-yl)-butylcarbamoyl]-propyl}-amid 1339703 Y 1.01 1.01 0.51 2 8.14125589412811 2 8.14125589412811 6.75671825708283 6.75671825708283 Yes 1.20491273786559 1.38453763704528 C44H68BN7O8 CC(C)C[C@H](NC(=O)[C@H](CCCN\C(=N\[N+](=O)[O-])\N)NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C3CCCC3)B4OC5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4 NNTMIKIJCCUKHA-RLEDXGAPSA-N 2-cyclopentyl-10-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(1S)-1-{[(1R)-3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6}]decan-4-yl]butyl]carbamoyl}-4-[(E)-2-nitrocarbamimidamido]butyl]decanamide 1339957 Y 0.635 1.01 0.76 8 6.24193303571428 8 6.24193303571429 4.60523485501888 4.60523485501888 Yes 1.35539950343937 1.63669818069541 C26H34O6 CC(C)[C@@]12C[C@@H](OC(=O)CO)[C@@](C)(O1)[C@@H]3CC[C@@H](C)[C@H]3[C@@H]2OC(=O)\C=C\c4ccccc4 GACOFEKSDCOVMV-RRYXBOBMSA-N englerin A ENGLERIN A 1341631 Y 1.01 1.01 0.51 2 5.58853125 2 5.58853125 5.64700480598463 5.64700480598463 Yes 0.989645208744526 -0.0584735559846301 C50H89N3O12 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)CN(CCCNCCCCc4ccccc4)[C@H](C)[C@@H](O)[C@]1(C)O JFCOHGCVFMUNPS-VPSOSBQOSA-N (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-6-(3-(4-phenylbutylamino)propyl)-1-oxa-6-azacyclopentadecan-15-one 1341633 N, Y 0.635 0.885 0.135 8 5.10026986607143 8 5.10026986607143 4.90128116809389 4.90128116809389 Yes 1.04059932314696 0.198988697977541 C49H82N4O12 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)CN(CCCNc4ccnc5ccccc45)[C@H](C)[C@@H](O)[C@]1(C)O YSEYQRFTOSJTNF-YFFKGRPLSA-N 9a-[3-(Quinolin-4-ylamino)propyl]-9-deoxo-9-dihydro-9aaza-9a-homoerythromycin A 1341634 N, Y 1.01 0.51 0.51 2 5.67744419642857 2 5.67744419642857 4.5950770866079 4.5950770866079 Yes 1.23554928229064 1.08236710982067 C41H68N4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNc3ccnc4ccccc34)[C@H](C)[C@@H](O)[C@]1(C)O LZFSZAPEFRELPV-RQLWGDOHSA-N 9a-[3-(Quinolin-4-ylamino)propyl]-3-O-decladinosyl-9-deoxo-9-dihydro-9a-aza-9a-homoerythromycin A 1341635 N, Y 0.76 0.926666666666667 0.0933333333333333 12 5.05454330357143 12 5.05454330357143 4.8089516944752 4.8089516944752 Yes 1.051069676865 0.24559160909623 C49H81ClN4O12 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)CN(CCCNc4ccnc5cc(Cl)ccc45)[C@H](C)[C@@H](O)[C@]1(C)O CCWRKUNMUSQVNW-AWGVHYQESA-N 9a-[3-(7-Chloro-quinolin-4-ylamino)propyl]-9-deoxo-9-dihydro-9a-aza-9a-homoerythromycin A 1341636 N, Y 1.01 0.51 0.51 2 5.66730357142857 2 5.66730357142857 5.72468580650482 5.72468580650482 Yes 0.989976352062667 -0.0573822350762505 C41H67ClN4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNc3ccnc4cc(Cl)ccc34)[C@H](C)[C@@H](O)[C@]1(C)O ZMOWAXQANGRIHT-GAFQBZMISA-N 9a-[3-(7-Chloro-quinolin-4-ylamino)propyl]-3-O-decladinosyl-9-deoxo-9-dihydro-9a-aza-9a-homoerythromycin A 1341637 Y 1.01 1.01 0.51 2 5.82712142857143 2 5.82712142857143 5.2266873049139 5.2266873049139 Yes 1.11487852412618 0.600434123657529 C51H86N4O13 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)CN(CCCNc4cc(C)nc5ccc(OC)cc45)[C@H](C)[C@@H](O)[C@]1(C)O HGJVCLYVZGCTCX-KZWPWPDJSA-N (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-6-(3-(6-methoxy-2-methylquinolin-4-ylamino)propyl)-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one 1341638 Y 1.01 1.01 0.51 2 5.58853125 2 5.58853125 5.90546194313883 5.90546194313883 Yes 0.946332616111928 -0.31693069313883 C47H83N3O12 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)CN(CCCNCc4ccccc4)[C@H](C)[C@@H](O)[C@]1(C)O ZOWMLPZAWVHMAH-UGTQWUJRSA-N (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-6-(3-(benzylamino)propyl)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one 1341639 Y 1.01 1.01 0.51 2 6.30459017857143 2 6.30459017857143 5.89643811926513 5.89643811926513 Yes 1.06922010390862 0.4081520593063 C49H87N3O12 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)CN(CCCNCCCc4ccccc4)[C@H](C)[C@@H](O)[C@]1(C)O HDZTYBDTNAYKFB-PAHUKYTNSA-N (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-6-(3-(3-phenylpropylamino)propyl)-1-oxa-6-azacyclopentadecan-15-one 1341640 Y 1.01 1.01 0.51 2 5.58853125 2 5.58853125 5.96963329934839 5.96963329934839 Yes 0.936159889521189 -0.38110204934839 C51H85N3O12 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)CN(CCCNCc4cccc5ccccc45)[C@H](C)[C@@H](O)[C@]1(C)O DQEUQAKYICXKQD-RZRLPGMCSA-N 9a-{3-[(Naphtalen-1-ylmethyl)amino]propyl}-9-deoxo-9-dihydro-9a-aza-9a-homoerythromycin A 1341641 N, Y 1.01 0.51 0.51 2 5.03353794642857 2 5.03353794642857 4.93274323991153 4.93274323991153 Yes 1.02043380358854 0.10079470651704 C43H71N3O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNCc3cccc4ccccc34)[C@H](C)[C@@H](O)[C@]1(C)O VCGXIBYZGOZUNG-KSMUHEOESA-N 9a-{3-[(Naphthalen-1-ylmethyl)amino]propyl}-3-O-decladinosyl-9-deoxo-9-dihydro-9aaza-9a-homoerythromycin A 1341642 Y 1.01 1.01 0.51 2 6.25252767857143 2 6.25252767857143 6.26127149291614 6.26127149291614 Yes 0.998603508192449 -0.00874381434470983 C53H89N3O13 CCOc1ccc2ccccc2c1CNCCCN3C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]4O[C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@H](C)[C@H](O[C@H]5C[C@@](C)(OC)[C@@H](O)[C@H](C)O5)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]3C IFOGMPUVRMAVNR-IDIMQOODSA-N 9a-{3-[(2-Ethoxy-naphtalen-1-ylmethyl)amino]propyl}-9-deoxo-9-dihydro-9a-aza-9a-homoerythromycin A 1341687 Y 0.669574468085106 1.01 0.0738297872340425 47 6.88018303571429 47 6.88018303571429 4.73610444874275 4.73610444874275 No 1.45270931208891 2.14407858697154 C36H46Br2O13 CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4ccc(Br)cc4)[C@@H](OC(=O)c5ccc(Br)cc5)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O WOHSNSWFBZIMAT-AIUFRIGMSA-N (+)-Menthyl 6-O-[4,6-Bis-O-(4-bromobenzoyl)-beta-D-glucopyranosyl]-beta-D-gluco-pyranoside 1341688 Y 0.76 1.01 0.16 20 7.96975000000001 20 7.96975000000001 4.88718863636364 4.88718863636364 Yes 5.00181818181818 1.63074327450761 3.08256136363637 C36H46Br2O13 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4ccc(Br)cc4)[C@@H](OC(=O)c5ccc(Br)cc5)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O WOHSNSWFBZIMAT-XHXQUVSWSA-N (-)-Menthyl 6-O-[4,6-Bis-O-(4-bromobenzoyl)-beta-D-glucopyranosyl]-beta-D-gluco-pyranoside 1341689 Y 0.737272727272727 1.01 0.146363636363636 22 7.96975000000001 22 7.96975000000001 5.06329992126418 5.06329992126418 Yes 5.06818181818182 1.5740228949365 2.90645007873583 C36H46Br2O13 CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4ccc(Br)cc4)[C@@H](OC(=O)c5ccc(Br)cc5)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O WOHSNSWFBZIMAT-JEPMOTJASA-N ((2R,3S,4R,5R,6R)-3-(4-bromobenzoyloxy)-4,5-dihydroxy-6-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((1S,2R,5S)-2-isopropyl-5-methylcyclohexyloxy)tetrahydro-2H-pyran-2-yl)methoxy)tetrahydro-2H-pyran-2-yl)methyl 4-bromobenzoate 1341690 Y 0.76 1.01 0.16 20 7.96975000000001 20 7.96975000000001 5.03229423701299 5.03229423701299 Yes 5.02545454545455 1.58372098781144 2.93745576298702 C36H46Br2O13 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)c4ccc(Br)cc4)[C@@H](OC(=O)c5ccc(Br)cc5)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O WOHSNSWFBZIMAT-WGIDPUGZSA-N ((2R,3S,4R,5R,6R)-3-(4-bromobenzoyloxy)-4,5-dihydroxy-6-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-((1R,2S,5R)-2-isopropyl-5-methylcyclohexyloxy)tetrahydro-2H-pyran-2-yl)methoxy)tetrahydro-2H-pyran-2-yl)methyl 4-bromobenzoate 1341787 Y 1.01 1.01 0.51 2 6.33951488095238 2 6.33951488095238 4.31642987544236 4.31642987544236 Yes 1.46869405130848 2.02308500551002 C38H68N4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNCc3cccnc3)[C@H](C)[C@@H](O)[C@]1(C)O DSQCDAHIYALVQU-POXQMPGJSA-N 9a-{3-[(Pyridin-3-ylmethyl)amino]propyl}-3-O-decladinosyl-9-deoxo-9-dihydro-9a-aza-9ahomoerythromycin A 1341789 Y 1.01 1.01 0.51 2 5.05518229166667 2 5.05518229166666 3.28514768807786 3.28514768807786 Yes 1.5387990957035 1.7700346035888 C38H68N4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNCc3ccncc3)[C@H](C)[C@@H](O)[C@]1(C)O FLKHJDJTTYMCBV-POXQMPGJSA-N 9a-{3-[(Pyridin-4-ylmethyl)amino]propyl}-3-O-decladinosyl-9-deoxo-9-dihydro-9a-aza-9ahomoerythromycin A 1341796 N, Y 0.635 0.885 0.135 8 5.10026986607143 8 5.10026986607143 5.04639820583274 5.04639820583274 Yes 1.01067526937855 0.0538716602386895 C50H84N4O12 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)CN(CCCNCc4ccnc5ccccc45)[C@H](C)[C@@H](O)[C@]1(C)O ATGCSVYYKNWUBP-NKEQHDPJSA-N 9a-{3-[(Quinolin-4-ylmethyl)amino]propyl}-9-deoxo-9-dihydro-9a-aza-9a-homoerythromycin A 1341797 Y 1.01 1.01 0.51 2 5.18014285714286 2 5.18014285714286 5.57897856712995 5.57897856712995 Yes 0.92851098006776 -0.398835709987091 C42H70N4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(CCCNCc3ccnc4ccccc34)[C@H](C)[C@@H](O)[C@]1(C)O HHMSWUCBRJUAGR-AHEOVBRVSA-N (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-6-(3-(quinolin-4-ylmethylamino)propyl)-1-oxa-6-azacyclopentadecan-15-one 1341798 Y 1.01 1.01 0.51 2 5.51180892857143 2 5.51180892857143 5.36427483042375 5.36427483042375 Yes 1.02750308341976 0.14753409814768 C47H81N3O13 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)CN(CCC(=O)NCc4ccccc4)[C@H](C)[C@@H](O)[C@]1(C)O WWUPPKYGZZMMPD-PCVCSLGNSA-N N-benzyl-3-((2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecan-6-yl)propanamide 1341802 Y 1.01 1.01 0.51 2 5.18139375 2 5.18139375 5.13313122446621 5.13313122446621 Yes 1.00940216086894 0.0482625255337901 C51H83N3O13 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)CN(CCC(=O)NCc4cccc5ccccc45)[C@H](C)[C@@H](O)[C@]1(C)O UPJCCPHGMXHJCR-DKKFSRBUSA-N 3-((2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecan-6-yl)-N-(naphthalen-1-ylmethyl)propanamide 1341803 Y 0.635 1.01 0.135 8 5.10026986607143 8 5.10026986607143 4.66202078730846 4.66202078730846 Yes 1.09400410224597 0.43824907876297 C52H85N3O13 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)CN(CCC(=O)N[C@H](C)c4cccc5ccccc45)[C@H](C)[C@@H](O)[C@]1(C)O ZVZDWDNPMSSKAX-MKXUCXNUSA-N 9a-{1-[(1R)-1-(1-Naphthalenyl)ethyl]amino)propanoyl}-9-deoxo-9-dihydro-9a-aza-9a-homoerythromycin A 1341805 N, Y 0.635 0.385 0.135 8 5.10026986607143 8 5.10026986607143 5.25604723037522 5.25604723037522 Yes 0.970362259417393 -0.15577736430379 C49H85N3O13 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)CN(CCCNC(=O)CCc4ccccc4)[C@H](C)[C@@H](O)[C@]1(C)O HOXRIOMQUGNMLD-LLSRPLINSA-N 9a-{3-[(3-Phenylpropanoyl)amino]propyl}-9a-aza-9-deoxo-9-dihydro-9a-homoerythromycin A 1341806 Y 1.01 1.01 0.51 2 5.51180892857143 2 5.51180892857143 5.70242731037323 5.70242731037323 Yes 0.966572413565878 -0.190618381801801 C50H87N3O13 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)CN(CCCNC(=O)CCCc4ccccc4)[C@H](C)[C@@H](O)[C@]1(C)O OECWNGGMMLWTQV-HNARXEIUSA-N N-(3-((2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecan-6-yl)propyl)-4-phenylbutanamide 1341807 Y 1.01 1.01 0.51 2 5.18139375 2 5.18139375 5.38671855404238 5.38671855404238 Yes 0.961883138689639 -0.20532480404238 C51H89N3O13 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)CN(CCCNC(=O)CCCCc4ccccc4)[C@H](C)[C@@H](O)[C@]1(C)O UMWBJFPEEQFUCW-WUEQVGFHSA-N N-(3-((2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-ethyl-3,4,10-trihydroxy-13-((2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecan-6-yl)propyl)-5-phenylpentanamide 1341949 N, Y 0.21 0.41 0.21 5 6.11596517857143 5 5.42547767857143 5.12632210115299 4.5887604707022 Yes 1.18234057175383 0.83671720786923 C23H30N8O2 CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(\C=N\O)n(C5CCCC5)c4n3)cn2C FGLDVWQEBUVALV-AFUMVMLFSA-N 7-cyclopentyl-2-(1-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde oxime 1341956 N, Y 0.21 0.81 0.21 5 6.60190892857143 5 6.9060505952381 5.55776162540314 5.48918458451968 Yes 1.25811957840044 1.41686601071842 C23H29N7O3 CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)cn2C RRNINKNJSOMCSD-UHFFFAOYSA-N 7-cyclopentyl-2-(1-methyl-5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid 1341957 Y 0.21 1.01 0.21 5 7.39713035714286 5 7.65887142857143 6.14358749425577 6.11394493448131 Yes 1.25268897751713 1.54492649409012 C25H30N8O2 CN1CCN(CC1)C(=O)c2cc(Nc3ncc4cc(c5ocnc5)n(C6CCCC6)c4n3)cn2C PSWIPMICOQJHRP-UHFFFAOYSA-N (4-(7-cyclopentyl-6-(oxazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-1-methyl-1H-pyrrol-2-yl)(4-methylpiperazin-1-yl)methanone 1343252 N, Y 0.51 0.26 0.76 4 5.21298660714286 4 5.60257142857143 3.8949808671196 3.8949808671196 Yes 1.43840794594573 1.70759056145183 C22H27FN2O Fc1cccc(\C=C\2/CC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN3C2=O)[C@@H]45)c1 BKHCVSDXJOWNDA-BAGUCIKASA-N 14-((3-fluorphenyl)methylene)matrine 1343849 N, Y 0.121111111111111 0.454444444444444 0.343333333333333 9 4.32208055555556 9 5.0716 5.69859351604637 5.69859351604637 Yes 5.365 0.889973988444543 -0.62699351604637 C30H37N9O2 CCN(CC)CC(=O)Nc1cc(c2[nH]c3c(cc(NC(=O)CN(CC)CC)cc3c2c1)n4cccn4)n5cccn5 NGFCKBCDEMOLQU-UHFFFAOYSA-N N,N'-(1,8-Di(1H-pyrazol-1-yl)-9H-carbazole-3,6-diyl)-bis(2-(diethylamino)acetamide) 1344602 N, Y 0.581428571428571 0.438571428571429 0.581428571428571 7 5.63871875 7 5.63871875 4.81023383442925 4.81023383442925 Yes 4.30102999566398 1.17223381317575 0.828484915570749 C30H44O6 CC(C)(O)[C@@H]1OC[C@@H](C[C@H]1O)[C@@H]2CC=C3[C@@]2(C)C[C@@H](O)[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC(=O)[C@@]34C OVKILCOBTQTDJC-IPDYAFNSSA-N Toonaciliatavarin A TOONACILIATAVARIN A 1344603 Y 0.581428571428571 1.01 0.581428571428571 7 7.20560714285714 7 7.721375 4.07435463659277 4.07435463659277 Yes 4.30102999566398 1.89511608308527 3.64702036340723 C32H48O7 CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3[C@H](O)C[C@@]4(C)[C@@H](CC=C4[C@]13C)[C@H]5CO[C@H]([C@H](O)C5)C(C)(C)O SYXDKQWRJLIHHO-QGJRNOJXSA-N Toonaciliatavarin B TOONACILIATAVARIN B 1344604 N, Y 0.581428571428571 0.724285714285714 0.581428571428571 7 7.20560714285714 7 7.721375 3.93498013368134 3.93498013368134 Yes 4.30102999566398 1.96223989389657 3.78639486631866 C32H48O7 CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3[C@H](O)C[C@@]4(C)[C@@H](CC=C4[C@]13C)[C@H]5COC(C)(C)[C@@H](O)[C@H](O)C5 ODLHWFCGPYVKIR-QXTNUUNFSA-N Toonaciliatavarin C TOONACILIATAVARIN C 1344743 N, Y 0.843333333333333 0.676666666666667 0.176666666666667 6 4.73271403769841 6 4.92617410714285 5.2362637821884 5.2362637821884 Yes 5.35754702187122 0.940780356386868 -0.310089675045547 C25H17BrN2O5 [Br-].CC(=O)Oc1cccc2C(=O)c3onc(c4cc[n+](Cc5ccccc5)cc4)c3C(=O)c12 WACLLNKUKFMVJS-UHFFFAOYSA-M 4-(5-Acetoxy-4,9-dioxo-4,9-dihydronaphtho[2,3-d]isoxazol-3-yl)-1-benzyl-pyridinium bromide 1344746 N, Y 0.81 0.61 0.21 5 4.65861095238095 5 5.07946071428571 4.48260211948438 4.48260211948438 Yes 1.1331500273484 0.59685859480133 C21H13BrN4O3 [Br-].O=C1c2onc(c3cc[n+](Cc4cnccn4)cc3)c2C(=O)c5ccccc15 XDVVFPHQZHYVRG-UHFFFAOYSA-M 4-(4,9-Dioxo-4,9-dihydro-naphtho[2,3-d]isoxazol-3-yl)-1-(pyrazin-2-yl)methyl-pyridinium bromide 1345365 Y 1.01 1.01 1.01 2 6.34146428571429 2 6.34146428571429 4.39884482814805 4.39884482814805 Yes 1.44162036476838 1.94261945756624 C39H40O14 OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COC(=O)\C=C\c3ccccc3)[C@@H](OC(=O)\C=C\c4ccccc4)[C@@H]2OC(=O)\C=C\c5ccccc5)[C@H](O)[C@@H](O)[C@@H]1O HQVFFICJXOOPFH-PEWYOHBTSA-N 3',4',6'-Tri-O-cinnamoylsucrose 1345381 Y 1.01 1.01 1.01 1 7.20403124999999 1 7.20403124999999 5.71979617663404 5.71979617663404 Yes 1.25949090274042 1.48423507336595 C45H48O14 CC1(C)OC[C@H]2O[C@@H]3O[C@]4(COC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O1)O[C@H](COC(=O)\C=C\c5ccccc5)[C@@H](OC(=O)\C=C\c6ccccc6)[C@@H]4OC(=O)\C=C\c7ccccc7 MLHNGNPMEUXFAK-FZQNSNFUSA-N 3',4',6'-Tri-O-cinnamoyl-2,1':4,6-di-O-isopropylidene sucrose 1345383 N, Y 1.01 0.51 1.01 2 6.82710267857144 2 6.82710267857144 6.70555065355484 6.70555065355484 Yes 1.0181270758058 0.1215520250166 C40H46O17 CC(=O)Oc1ccc(\C=C\C(=O)OC[C@H]2O[C@]3(COC(C)(C)O[C@H]4[C@H](O[C@@H]5COC(C)(C)O[C@H]5[C@@H]4O)O3)[C@@H](OC(=O)\C=C\c6ccc(OC(=O)C)cc6)[C@@H]2O)cc1 DTYDKYOCAFOVJC-KCVCZNFLSA-N 3',6'-Di-O-acetoxycinnamoyl-2,1':4,6-di-O-isopropylidene sucrose 1345384 N, Y 1.01 0.51 1.01 2 7.03278125 2 7.03278125 6.09163571324169 6.09163571324169 Yes 1.15449800038313 0.941145536758315 C51H54O20 CC(=O)Oc1ccc(\C=C\C(=O)OC[C@H]2O[C@]3(COC(C)(C)O[C@H]4[C@H](O[C@@H]5COC(C)(C)O[C@H]5[C@@H]4O)O3)[C@@H](OC(=O)\C=C\c6ccc(OC(=O)C)cc6)[C@@H]2OC(=O)\C=C\c7ccc(OC(=O)C)cc7)cc1 GOQJYJZGCKOFTI-OFTTUVBYSA-N 3',4',6'-Tri-O-acetoxycinnamoyl-2,1':4,6-di-O-isopropylidene sucrose 1345389 Y 1.01 1.01 1.01 1 7.9096875 1 7.9096875 6.84732019884434 6.84732019884434 Yes 1.15515081379354 1.06236730115566 C47H50O15 CC(=O)O[C@H]1[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]3O[C@]4(COC(C)(C)O[C@H]13)O[C@H](COC(=O)\C=C\c5ccccc5)[C@@H](OC(=O)\C=C\c6ccccc6)[C@@H]4OC(=O)\C=C\c7ccccc7 HBXQMAFMKSCFBA-ZCSXFBPBSA-N 3-O-Acetyl-3',4',6'-tri-O-cinnamoyl-2,1':4,6-di-O-isopropylidene sucrose 1345390 Y 1.01 1.01 1.01 1 7.02432142857144 1 7.02432142857144 5.64275907495922 5.64275907495922 Yes 1.24483808988818 1.38156235361222 C45H48O17 CC1(C)OC[C@H]2O[C@@H]3O[C@]4(COC(C)(C)O[C@@H]3[C@@H](O)[C@@H]2O1)O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](OC(=O)\C=C\c6ccc(O)cc6)[C@@H]4OC(=O)\C=C\c7ccc(O)cc7 DDPLSHOWWQQRBV-OGBMPAIASA-N 3',4',6'-Tri-O-coumaroyl-2,1':4,6-di-O-isopropylidene sucrose 1345607 N, Y 1.01 0.635 0.51 8 6.2215703125 8 5.6247734375 5.27785304705481 5.27785304705481 Yes 4.6411543951724 1.06573134707469 0.34692039044519 C45H74O16 C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O KFYOFJUUTSALEH-JLTVVCKYSA-N 3-O-{alpha-L-rhamnopyranoside-(1->2)-O-[alpha-L-rhamnopyranoside-(1->4)]-beta-D-glucopyranosyl}-(22R,25S)-spirost-5alpha-an-3beta-ol 1345613 N, Y 1.01 0.635 0.51 8 6.2215703125 8 5.6247734375 5.38536424264983 5.38536424264983 Yes 4.7765508123382 1.04445552502357 0.23940919485017 C45H72O16 C[C@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O VNONINPVFQTJOC-OKJXOJKZSA-N 3-O-chacotriosyl-25(S)-spirost-5-en-3beta-ol 1346009 N, Y 0.938571428571429 0.367142857142857 0.152857142857143 14 4.91477465986395 14 5.57160565476191 4.5300547087264 3.87169992562272 Yes 1.4390592664192 1.69990572913919 C14H13N5O3 CC(c1oc2ccccc2n1)n3cc(\C=C\C(=O)NO)nn3 ZEZCJMLXWZCSJD-VOTSOKGWSA-N rac-(E)-3-(1-(1-(Benzo[d]oxazol-2-yl)ethyl)-1H-1,2,3-triazol-4-yl)-N-hydroxyacrylamide 1346012 N, Y 0.938571428571429 0.224285714285714 0.152857142857143 14 4.488234375 14 5.16684375 5.06620629573156 5.54601621930854 Yes 0.931631561410072 -0.379172469308541 C20H17N5O3 ONC(=O)\C=C\c1cn(nn1)C(Cc2ccccc2)c3oc4ccccc4n3 RULRLQIJCMIWBP-ZHACJKMWSA-N rac-(E)-3-(1-(1-(Benzo[d]oxazol-2-yl)-2-phenylethyl)-1H-1,2,3-triazol-4-yl)-N-hydroxyacrylamide 1346053 N, Y 0.0869230769230769 0.702307692307692 0.163846153846154 13 5.58062383241758 13 5.02987517857143 5.1941018931434 5.1941018931434 Yes 0.968382076834349 -0.16422671457197 C24H21N3O6 COC(=O)c1ncn(CC=C2OC(=O)C(=C2OCc3ccccc3)OCc4ccccc4)n1 PLWWAHUDUYWZIE-UHFFFAOYSA-N (Z/E)-1-[2-(3,4-Bis-benzyloxy-5-oxo-5H-furan-2-ylidene)-ethyl]-1H-1,2,4-triazole-3-carboxylic acid methyl ester 1346061 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.67184375 3 6.67080208333333 4.81301981012746 4.81301981012746 Yes 1.38599098829736 1.85778227320587 C33H56N2O11S CCCCCCCCCCCCCCNC(=O)C1CSC([C@H](O)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](COC(=O)C)OC(=O)C)N1C(=O)C CMVRMATWZYHXNJ-BJFZSCTPSA-N (2R,3S,4R,5R)-5-(3-acetyl-4-(tetradecylcarbamoyl)thiazolidin-2-yl)-5-hydroxypentane-1,2,3,4-tetrayl tetraacetate 1346062 Y 1.01 1.01 0.127647058823529 17 5.64464583333333 17 5.64464583333333 5.17922566178778 5.17922566178778 Yes 4.98714285714286 1.08986288722258 0.46542017154555 C35H60N2O11S CCCCCCCCCCCCCCCCNC(=O)C1CSC([C@H](O)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H](COC(=O)C)OC(=O)C)N1C(=O)C RUUPITMYVAQJRB-QWSZKJHTSA-N (2R,3S,4R,5R)-5-(3-acetyl-4-(hexadecylcarbamoyl)thiazolidin-2-yl)-5-hydroxypentane-1,2,3,4-tetrayl tetraacetate 1346577 Y 1.01 1.01 1.01 5 5.76175 5 5.76175 4.71066431095214 4.71066431095214 Yes 5.788 1.22312897282961 1.05108568904786 C26H34O11 COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)C(=O)[C@@H](O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 NESAGZXSFTYRRE-ANRODGRUSA-N Javanicolide H JAVANICOLIDE H 1346580 Y 1.01 1.01 1.01 5 6.6029375 5 6.6029375 4.71008508638582 4.71008508638582 Yes 5.308 1.40187223349433 1.89285241361418 C26H30O11 COC(=O)[C@@]12OC[C@@]34[C@@H](CC5=C(C)C(=O)C(=C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)O)OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 FVPJJJBZBYEPPP-IRPUDBTHSA-N dehydrobrusatol DEHYDROBRUSATOL 1346581 Y 1.01 1.01 1.01 5 7.16228125 5 7.16228125 4.24300727790976 4.24300727790976 Yes 5.374 1.68802002468597 2.91927397209024 C26H34O11 COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)[C@@H](O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24 BVRDRHRMMWTKQW-VXNVDJCPSA-N javanicolide E JAVANICOLIDE E 1347015 Y 1.01 1.01 0.51 2 6.98799553571429 2 6.98799553571429 4.98275880585047 4.98275880585047 Yes 1.40243503809765 2.00523672986382 C42H48O14 C[C@H]1C[C@@H]2[C@@](O)([C@H]1OC(=O)C)[C@H](OC(=O)C)[C@](C)(OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H]4[C@H]5OC6(O[C@@]24[C@H](C)[C@H](OC(=O)C)[C@@]5(O6)C(=C)C)c7ccccc7 YHCZYDJICVPDTL-JJOSKYTHSA-N Trigoxyphin I TRIGOXYPHIN I 1347614 Y 1.01 1.01 1.01 1 8.35081696428571 1 8.35081696428571 4.05437098605348 4.05437098605348 Yes 2.05970716370343 4.29644597823223 C37H47BrN4O6 CC[C@H]1NC(=O)[C@@H](C)C\C(=C\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O)c4ccc(O)cc4)\C WZBSTYSFQCNXMX-MABIMZPOSA-N jaspamide D JASPAMIDE D 1347615 Y 1.01 1.01 1.01 1 7.06775 1 7.06775 3.55666666666667 3.55666666666667 Yes 1.98718369259606 3.51108333333333 C36H45BrN4O7 C[C@H]1C[C@@H](C)\C=C(/C)\C(O)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 KKIASCJKLSEAED-NDBXTNKWSA-N jaspamide K JASPAMIDE K 1347616 Y 1.01 1.01 0.51 2 6.1833125 2 6.1833125 2.75 2.75 Yes 2.24847727272727 3.4333125 C36H45BrN4O7 C[C@H]1C[C@@H](C)\C=C(/CO)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4 NNVOUTYROAINIX-UJGTXQDTSA-N jaspamide L JASPAMIDE L 1347803 Y 0.676666666666667 1.01 0.176666666666667 6 5.75591517857143 6 5.75591517857143 5.30476155302911 5.30476155302911 Yes 1.08504691889209 0.451153625542321 C52H87N5O13 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]3OCCCNC(=O)CNc4ccnc5ccccc45)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O SSCCKRLNOANKLK-YDXGGTORSA-N 2'-O-[3-({2-[(4-Quinolinyl)amino]ethanoyl}amino)propyl]-9-deoxo-9a-methyl-9a-aza-9a-homoerythromycin A 1347804 N, Y 0.676666666666667 0.843333333333333 0.176666666666667 6 6.1198125 6 6.1198125 4.99369750893179 4.99369750893179 Yes 1.22550724969905 1.12611499106821 C44H72ClN5O10 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OCCCNC(=O)CNc3ccnc4cc(Cl)ccc34)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O GTWRQRYQSZDVSA-WTNBSUJESA-N 2'-O-[3-({2-[(7-Chloro-4-quinolinyl)amino]ethanoyl}amino)-propyl]-3-O-decladinosyl-9-deoxo-9a-methyl-9a-aza-9a-homoerythromycinA 1347808 N, Y 0.676666666666667 0.676666666666667 0.176666666666667 6 6.30459017857143 6 6.30459017857143 4.82400740372204 4.82400740372204 Yes 1.30691967298952 1.48058277484939 C46H76ClN5O10 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OCCCNC(=O)CCCNc3ccnc4cc(Cl)ccc34)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O ADUREQOWQMIDCS-UCAPSRMHSA-N 2'-O-[3-({4-[(7-chloro-4-quinolinyl)amino]butanoyl}amino)propyl]-3-O-decladinosyl-9-deoxo-9a-methyl-9a-aza-9a-homoerythromycin A 1347809 Y 0.676666666666667 1.01 0.176666666666667 6 8.5349375 6 8.5349375 4.34632772154636 4.34632772154636 Yes 1.963712367498 4.18860977845364 C50H83ClN4O12 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]3OCCCNc4ccnc5cc(Cl)ccc45)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O KZRUOZJPVVJKAE-ZPHCEPPYSA-N 2'-O-{3-[(7-Chloro-4-quinolinyl)amino]propyl}-9-deoxo-9a-methyl-9a-aza-9a-homoerythromycin A 1347810 Y 0.676666666666667 1.01 0.176666666666667 6 7.406875 6 7.406875 4.93929159781468 4.93929159781468 Yes 1.49958245090795 2.46758340218532 C50H84N4O12 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]3OCCCNc4ccnc5ccccc45)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O VPTOTUDEEMCVTL-QMAXBBSQSA-N 2'-O-{3-[(4-Quinolinyl)amino]propyl}-9-deoxo-9a-methyl-9aaza-9a-homoerythromycin A 1347811 N, Y 0.676666666666667 0.843333333333333 0.176666666666667 6 6.81577678571429 6 6.81577678571429 5.06435156200191 5.06435156200191 Yes 1.34583405244877 1.75142522371238 C42H69ClN4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OCCCNc3ccnc4cc(Cl)ccc34)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O ABGHQIZVRGDOIA-LKCBTNCZSA-N 2'-O-{3-[(7-Chloro-4-quinolinyl)amino]propyl}-3-O-decladinosyl-9-deoxo-9a-methyl-9aaza-9a-homoerythromycin A 1347813 Y 0.676666666666667 1.01 0.176666666666667 6 7.88471875000001 6 7.88471875000001 4.83565144698881 4.83565144698881 Yes 1.63053909828631 3.0490673030112 C51H86N4O12 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]3OCCCNCc4ccnc5ccccc45)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O PYUMHSVSPWOBDF-AKEBXQSISA-N 2'-O-{3-[(4-Quinolinylmethyl)amino]propyl}-9-deoxo-9a-methyl-9a-aza-9a-homoerythromycin A 1347814 Y 0.676666666666667 1.01 0.176666666666667 6 8.00671875 6 8.00671875 4.47108036346469 4.47108036346469 Yes 1.79077943116985 3.53563838653531 C51H86N4O12 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]3OCCCNCc4cnc5ccccc5c4)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O HQPXZQYJUHZDKZ-AKEBXQSISA-N 2'-O-{3-[(3-quinolinylmethyl)amino]propyl}-9-deoxo-9a-methyl-9a-aza-9ahomoerythromycinA 1347815 Y 0.676666666666667 1.01 0.176666666666667 6 7.9198125 6 7.9198125 4.38798269499894 4.38798269499894 Yes 1.80488690373058 3.53182980500106 C51H86N4O12 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]3OCCCNCc4ccc5ccccc5n4)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O HXGKUZNCWXAOLB-AKEBXQSISA-N 2'-O-{3-[(2-quinolinylmethyl)amino]propyl}-9-deoxo-9a-methyl-9a-aza-9ahomoerythromycinA 1347816 Y 0.676666666666667 1.01 0.176666666666667 6 7.406875 6 7.406875 4.41560482330492 4.41560482330492 Yes 1.67743158556843 2.99127017669508 C52H88N4O12 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]3OCCCN(C)Cc4ccnc5ccccc45)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O PKTHHOYUOFMCDM-YHCWBMTKSA-N 2'-O-{3-[Methyl(4-quinolinylmethyl)amino]propyl}-9-deoxo-9amethyl-9a-aza-9a-homoerythromycin A 1347834 N, Y 1.01 0.26 1.01 4 5.48619642857143 4 5.48619642857143 4.39521708327311 4.39521708327311 Yes 4.42665074571101 1.24821967257323 1.09097934529832 C41H47NO7 COc1cc2C=C(\C=C\C(=O)c3ccc(cc3)C4CCCCC4)[C@H]([C@H](c5cc(OC)c(OC)c(OC)c5)c2cc1OC)C(=O)N6CCCC6 GNQDYTJCHQJMJU-WZDFXKNPSA-N 1-(4-cyclohexylphenyl)-3-((3S,4R)-6,7-dimethoxy-3-(pyrrolidine-1-carbonyl)-4-(3,4,5-trimethoxyphenyl)-3,4-dihydronaphthalen-2-yl)prop-2-en-1-one 1347992 Y 0.676666666666667 1.01 0.176666666666667 6 8.47053125 6 8.47053125 4.70746667195619 4.70746667195619 Yes 1.79938209662992 3.76306457804381 C52H88N4O12 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]3OCCCN(C)Cc4cnc5ccccc5c4)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O UUCCKSYAOBXIEW-YHCWBMTKSA-N 2'-O-{3-[methyl(3-quinolinylmethyl)amino]propyl}-9-deoxo-9a-methyl-9a-aza-9ahomoerythromycinA 1347993 N, Y 0.676666666666667 0.51 0.176666666666667 6 7.30506250000001 6 7.30506250000001 4.66678877392408 4.66678877392408 Yes 1.56532957754965 2.63827372607593 C44H74N4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OCCCN(C)Cc3cnc4ccccc4c3)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O YICUDXHHCYWJKG-ZRTQRZGCSA-N 2,O-{3-[methyl(3-quinolinylmethyl)amino]propyl}-3-O-decladinosyl-9-deoxo-9amethyl-9a-aza-9a-homoerythromycin A 1347994 N, Y 0.676666666666667 0.676666666666667 0.176666666666667 6 7.35159375000001 6 7.35159375000001 4.48616764021504 4.48616764021504 Yes 1.63872470660673 2.86542610978497 C43H72N4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OCCCNCc3ccnc4ccccc34)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O SDKVZRKMZHTGSY-KSMUHEOESA-N 2'-O-{3-[(4-quinolinylmethyl)amino]propyl}-3-O-decladinosyl-9-deoxo-9a-methyl-9aaza-9a-homoerythromycin A 1347995 N, Y 0.676666666666667 0.676666666666667 0.176666666666667 6 7.39812500000002 6 7.39812500000002 4.82683948334401 4.82683948334401 Yes 1.53270582656182 2.57128551665601 C43H72N4O9 CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OCCCNCc3cnc4ccccc4c3)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O VECGJLIWTBBQCM-KSMUHEOESA-N 2'-O-{3-[(3-quinolinylmethyl)amino]propyl}-3-O-decladinosyl-9-deoxo-9a-methyl-9aaza-9a-homoerythromycin A 1348161 N, Y 0.11 0.31 0.21 10 7.02164821428571 10 7.10064285714286 3.92966764614632 3.92966764614632 Yes 3.69897000433602 1.8069321623436 3.17097521099654 C22H18N4O5S COc1cc(cc(OC)c1OC)c2nnc(SCC#C)n2N3C(=O)c4ccccc4C3=O JQXGFQAPXALIAO-UHFFFAOYSA-N 2-(3-(Prop-2-ynylthio)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-4-yl)isoindoline-1,3-dione 1348237 Y 0.176666666666667 1.01 0.176666666666667 6 5.72478125 6 5.72478125 4.64402461958413 4.64402461958413 Yes 1.23271983224599 1.08075663041587 C26H42Br2OP2 [Br-].[Br-].CC[P+](CC)(CC)Cc1ccc(Oc2ccc(C[P+](CC)(CC)CC)cc2)cc1 VKKHOPKWOLTOHF-UHFFFAOYSA-L 4,4'-bis((triethylphosphonio)methyl)diphenylether dibromide 1348340 N, Y 0.143333333333333 0.61 0.276666666666667 15 4.53677587301587 15 4.93917275132275 5.14995803339763 5.19 Yes 5.19 0.951671050351205 -0.250827248677247 C15H8N4O2 O=C1NC(=O)c2c1c3c4ccccc4[nH]c3n5nccc25 BKCIYHURJAYXPH-UHFFFAOYSA-N 11H-1,5,11,11b-tetraaza-benzo[a]trindene-4,6-dione 1348570 N, Y 0.51 0.51 0.51 2 5.14329910714286 2 5.14329910714286 5.35088978171011 5.35088978171011 Yes 0.961204457008848 -0.207590674567251 C36H50O9 CCCCCCCCC(=O)\C=C\C=C\C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)[C@H]3C=C(C)C4=O)[C@@H]1[C@@]2(C)COC(=O)C GYANTJGKRSMADS-UVXJJLEESA-N Sapinsignoid C SAPINSIGNOID C 1349085 N, Y 0.41 0.71 0.41 10 5.51590625 10 5.51590625 4.626757498916 4.626757498916 Yes 4.556 1.19217535202403 0.889148751084 C27H32ClN3O6 COc1cc(cc(OC)c1OC)C2=NOC(C2)C(=O)Nc3c(C)cc(Cl)cc3C(=O)NC4CCCCC4 HXASNNPQZVYQKK-UHFFFAOYSA-N N-(4-Chloro-2-(cyclohexylcarbamoyl)-6-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide 1349091 Y 0.41 1.01 0.41 10 6.66200446428571 10 6.66200446428571 4.03949929858696 4.03949929858696 Yes 4.124 1.64921540316051 2.62250516569875 C22H24ClN3O6 CNC(=O)c1cc(Cl)cc(C)c1NC(=O)C2CC(=NO2)c3cc(OC)c(OC)c(OC)c3 ZPWXAQJRDTWPBA-UHFFFAOYSA-N N-(4-Chloro-2-methyl-6-(methylcarbamoyl)phenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide 1349159 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 6 5.03919270833333 6 5.03919270833333 2.72071366193079 2.72071366193079 Yes 1.85215841668439 2.31847904640254 C15H14N4O2 NCCNc1c2ccccc2nc3cccc(c13)[N+](=O)[O-] QEDFVIWSGYHVSM-UHFFFAOYSA-N N1-(1-nitroacridin-9-yl)ethane-1,2-diamine 1349361 Y 0.51 1.01 1.01 4 5.78814285714286 4 5.78814285714286 4.48131079076675 4.48131079076675 Yes 5.345 1.29161826246657 1.30683206637611 C23H28N6O2 COc1ccc(OC)c(\C=N\Nc2nc(NC3CCN(C)CC3)c4ccccc4n2)c1 WVYVWRXYLLLRRL-BUVRLJJBSA-N (E)-2-(2-(2,5-Dimethoxybenzylidene)hydrazinyl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine 1349363 Y 0.51 1.01 1.01 4 5.3488125 4 5.3488125 3.175 3.175 Yes 5.58 1.68466535433071 2.1738125 C24H28N8 CN(C)CCNc1nc(N\N=C\c2nccn2Cc3ccc(C)cc3)nc4ccccc14 JJSWSEZITYTNRN-JVWAILMASA-N (E)-N1-(2-(2-((1-(4-Methylbenzyl)-1H-imidazol-2-yl)methylene)hydrazinyl)quinazolin-4-yl)-N2,N2-dimethylethane-1,2-diamine 1349364 N, Y 0.51 0.51 0.51 4 5.3488125 4 5.3488125 3.77195428745412 3.77195428745412 Yes 5.785 1.41804807067537 1.57685821254588 C23H25FN8 CN(C)CCNc1nc(N\N=C\c2nccn2Cc3ccc(F)cc3)nc4ccccc14 OUZIJFXYGQAFOZ-JFLMPSFJSA-N (E)-N1-(2-(2-((1-(4-Fluorobenzyl)-1H-imidazol-2-yl)methylene)hydrazinyl)quinazolin-4-yl)-N2,N2-dimethylethane-1,2-diamine 1349376 N, Y 0.51 0.26 1.01 4 6.290515625 4 6.290515625 5.04034749215069 5.04034749215069 Yes 6.2475 1.24803213167271 1.25016813284931 C25H27FN8 CN1CCC(CC1)Nc2nc(N\N=C\c3nccn3Cc4ccc(F)cc4)nc5ccccc25 IOFWVSIYELGNEJ-LQKURTRISA-N (E)-2-(2-((1-(4-Fluorobenzyl)-1H-imidazol-2-yl)methylene)hydrazinyl)-N-(1-methylpiperidin-4-yl)quinazolin-4-amine 1349453 Y 0.676666666666667 1.01 0.676666666666667 3 6.20003125 3 6.20003125 5.67861359740534 5.67861359740534 Yes 1.09182129469646 0.52141765259466 C51H58N2O15 COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O[C@@H]8O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]8OC(=O)C)cc4 QLJRJCDCZGNOIC-NZYPTTNCSA-N 2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl berbamine 1349454 Y 0.676666666666667 1.01 0.676666666666667 3 6.20003125 3 6.20003125 5.63444693073867 5.63444693073867 Yes 1.1003797402325 0.56558431926133 C51H58N2O15 COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O[C@@H]8O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]8OC(=O)C)cc4 QLJRJCDCZGNOIC-YMKZICCZSA-N 2,3,4,6-Tetra-O-acetyl-beta-D-galactopyranosyl berbamine 1349455 Y 0.676666666666667 1.01 0.676666666666667 3 6.20003125 3 6.20003125 5.16639343464209 5.16639343464209 Yes 1.20006951240436 1.03363781535791 C48H54N2O13 COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O[C@@H]8OC[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]8OC(=O)C)cc4 XIZOXZTVBDMMLS-RGSFLNAOSA-N 2,3,4-Tri-O-acetyl-beta-D-xylopyranosyl berbamine 1349458 Y 0.676666666666667 1.01 0.676666666666667 3 6.20003125 3 6.20003125 6.23441697576254 6.23441697576254 Yes 0.994484532251176 -0.0343857257625402 C51H58N2O15 COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O[C@H]8O[C@@H](COC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]8OC(=O)C)cc4 QLJRJCDCZGNOIC-HFZHLFSDSA-N 2,3,4,6-Tetra-O-acetyl-beta-L-glucopyranosyl berbamine 1349459 Y 0.676666666666667 1.01 0.676666666666667 3 6.2225546875 3 6.2225546875 5.60449608151645 5.60449608151645 Yes 1.1102790682684 0.61805860598355 C49H60N2O16 COc1cc2CCN(C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6N(C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)cc4 BGGWEHMPNLFBQF-YMNKWTOTSA-N Beta-D-Cellobiopyranosyl berbamine 1349508 N, Y 0.41 0.876666666666667 0.143333333333333 15 5.24380803571429 15 5.24380803571429 4.56041003704176 4.56041003704176 Yes 4.42887928152401 1.14985450718722 0.683397998672527 C16H14ClN5O4S4 CS(=O)(=O)c1ccc(Cc2nnc3SCC(=Nn23)c4cc(Cl)sc4S(=O)(=O)N)cc1 CFPGZXIJWBIYMX-UHFFFAOYSA-N 5-chloro-3-(3-(4-(methylsulfonyl)benzyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)thiophene-2-sulfonamide 1349671 Y 1.01 1.01 1.01 3 5.89712202380952 3 7.5179375 5.34227901472009 5.80357596327548 Yes 1.29539744936102 1.71436153672452 C23H20N2O6 CC[C@@]1(O)[C@@H](OC(=O)C)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O DAFPBOVJIGMUJU-REWPJTCUSA-N (19R,20S)-20-ethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.0^{2,11}.0^{4,9}.0^{15,21}]docosa-1(22),2,4,6,8,10,15(21)-heptaen-19-yl acetate 1349673 N, Y 1.01 0.343333333333333 1.01 3 4.24755208333333 3 4.96253125 5.57698709012343 5.08106666666667 Yes 0.976671155006822 -0.118535416666671 C24H20N2O8 CC[C@@]1(O)[C@@H](OC(=O)C)C(=O)OCC2=C1C=C3N(Cc4cc5cc6OCOc6cc5nc34)C2=O IVDIESVTFHLOTK-URXFXBBRSA-N (5S,6R)-5-ethyl-5-hydroxy-7,11-dioxo-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.0^{2,12}.0^{4,10}.0^{16,24}.0^{18,22}]pentacosa-1(25),2,4(10),14,16,18(22),23-heptaen-6-yl acetate 1349777 N, Y 1.01 0.343333333333333 0.343333333333333 3 6.06313392857144 3 6.06313392857144 4.84726763572583 4.84726763572583 Yes 1.25083539515836 1.21586629284561 C38H53ClO16 CC(C)CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@]2(CO2)[C@@H]3[C@H](OC(=O)C)[C@]4(O)[C@@H](C)C(=O)O[C@H]4[C@@H](Cl)C(=C)[C@@H](C[C@H](OC(=O)C)[C@@]3(C)[C@H]1OC(=O)C)OC(=O)CC(C)C GPOFAGQBJIBVIJ-YMZXRLMASA-N rel-GemmacolideW 1349796 N, Y 0.61 0.41 0.81 5 5.07295338010204 5 5.07295338010204 6.56302491884383 6.56302491884383 Yes 6.71 0.772959640231827 -1.49007153874179 C59H84O27 CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](OC)[C@@H](C)O5)[C@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@H](O[C@H]7C[C@H](O[C@H]8C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)OC(=O)C HSANCAJGJCNAGA-QYMQWFSRSA-N 4'-O-acetyl-chromomycin A3 1349797 Y 0.61 1.01 0.81 5 5.06772534013606 5 5.06772534013606 6.40822790874172 6.40822790874172 Yes 6.58 0.790815403619301 -1.34050256860566 C60H86O27 CCC(=O)O[C@H](C)[C@H](O)C(=O)[C@@H](OC)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](OC)[C@@H](C)O5)[C@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@H](O[C@H]7C[C@H](O[C@H]8C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6 XBNUSKFIHIWUSL-DIQMYFKCSA-N 4'-O-propanoyl-chromomycin A3 1349798 N, Y 0.61 0.41 0.81 5 5.07818142006803 5 5.07818142006803 6.34730154175648 6.34730154175648 Yes 6.9325 0.800053595478426 -1.26912012168845 C61H88O27 CCCC(=O)O[C@H](C)[C@H](O)C(=O)[C@@H](OC)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@H](OC)[C@@H](C)O5)[C@H](OC(=O)C)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@H](O[C@H]7C[C@H](O[C@H]8C[C@@](C)(O)[C@@H](OC(=O)C)[C@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6 NXOBJDXQRLJYPO-RHSORMGVSA-N 4'-O-butanoyl-chromomycin A3 1350173 N, Y 1.01 0.51 0.885 8 5.095515625 8 5.095515625 5.35885321115472 5.35885321115472 Yes 4.06666666666667 0.950859339530598 -0.26333758615472 C29H26N4O8 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4oc(nn4)c5ccncc5)c6cc7OCOc7cc26 QLSANHZWTKBKOJ-LVEBQJTPSA-N 4beta-[1,3,4-Oxadiazole-2-amino-5-(4-pyridyl)]-4-deoxypodophyllotoxin 1350174 N, Y 1.01 0.26 0.885 8 5.24713125 8 5.24713125 4.17591734668105 4.17591734668105 Yes 4.675 1.25652181649867 1.07121390331895 C24H23N3O8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4oc(C)nn4)c5cc6OCOc6cc25 BFTVEXSVQKJCJS-MYDCNYLUSA-N (5R,5aR,8aS,9S)-5-(4-Hydroxy-3,5-dimethoxy-phenyl)-9-(5-methyl-[1,3,4]oxadiazol-2-ylamino)-5,8,8a,9-tetrahydro-5aH-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6-one 1350359 N, Y 0.51 0.51 0.51 2 5.88607142857143 2 5.88607142857143 4.54401616490344 4.54401616490344 Yes 1.29534561827346 1.34205526366799 C23H19N7O6 COc1nn(Cc2cccc(Cn3nc(OC)c4cc(ccc34)[N+](=O)[O-])n2)c5ccc(cc15)[N+](=O)[O-] CJSXOLCBSSJEOP-UHFFFAOYSA-N 2,6-bis((3-methoxy-5-nitro-1H-indazol-1-yl)methyl)pyridine 1350525 N, Y 0.26 0.26 0.26 4 5.63805078125 4 5.1708671875 5.33738305524903 5.33738305524903 Yes 0.968801964178818 -0.16651586774903 C26H22ClN3O4S2 Cc1ccc(cc1)S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)NC3=NC(=O)\C(=C\c4ccccc4Cl)\S3 VHHRZFJNKWOYBJ-NRPPHEFGSA-N (Z,S)-2-(5-(2-Chlorobenzylidene)-4-oxo-4,5-dihydrothiazol-2-ylamino)-3-phenyl-N-tosylpropanamide 1350616 N, Y 1.01 0.676666666666667 0.51 6 5.8891875 6 5.1575625 5.17120706474289 5.17120706474289 Yes 5.14256204635908 0.997361435237061 -0.01364456474289 C40H48N14O6 COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@H](C[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6C[C@@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)N=[N+]=[N-])N=[N+]=[N-] LKXSZAHVTWPWTM-QKOMDDCGSA-N dimethyl(2S,2'S)-1,1'-((3S,3'S,5S,5'S)-5,5'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(3-azidopyrrolidine-5,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate, dimethyl-(2S,2'S)-1,1'-((3S,3'S,5S,5'S)-5,5'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(3-azidopyrrolidine-5,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate 1350617 N, Y 1.01 0.843333333333333 0.51 6 6.049875 6 5.31825 4.93432199906945 4.93432199906945 Yes 4.66666666666667 1.07780765037283 0.38392800093055 C40H48N14O6 COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)N=[N+]=[N-])N=[N+]=[N-] LKXSZAHVTWPWTM-XNJKOWBISA-N dimethyl(2S,2'S)-1,1'-((3R,3'R,5S,5'S)-5,5'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(3-azidopyrrolidine-5,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate, dimethyl-(2S,2'S)-1,1'-((3R,3'R,5S,5'S)-5,5'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(3-azidopyrrolidine-5,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate 1350619 N, Y 1.01 0.676666666666667 0.51 6 6.9751875 6 6.9751875 5.56454344646797 5.56454344646797 Yes 5.38369076225764 1.25350580278557 1.41064405353203 C48H56N14O10 COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)n7cc(nn7)C(=O)OC)n8cc(nn8)C(=O)OC UIYBRPCVJPCSNB-GMYNBNIJSA-N dimethyl 1,1'-(S,3R,3'R,5S,5'S)-5,5'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(1-((S)-2-(methoxycarbonylamino)-3-methylbutanoyl)pyrrolidine-5,3-diyl)bis(1H-1,2,3-triazole-4-carboxylate), dimethyl-1,1'-(S,3R,3'R,5S,5'S)-5,5'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(1-((S)-2-(methoxycarbonylamino)-3-methylbutanoyl)pyrrolidine-5,3-diyl)bis(1H-1,2,3-triazole-4-carboxylate) 1350621 Y 1.01 1.01 0.76 4 7.40059375 4 7.40059375 5.215792456996 5.215792456996 Yes 4.66666666666667 1.41888194574796 2.184801293004 C48H56N14O10 COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@H](C[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6C[C@@H](CN6C(=O)[C@@H](NC(=O)OC)C(C)C)n7cc(nn7)C(=O)OC)n8cc(nn8)C(=O)OC UIYBRPCVJPCSNB-WGQIWHIRSA-N dimethyl 1,1'-(S,3S,3'S,5S,5'S)-5,5'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(1-((S)-2-(methoxycarbonylamino)-3-methylbutanoyl)pyrrolidine-5,3-diyl)bis(1H-1,2,3-triazole-4-carboxylate), dimethyl-1,1'-(S,3S,3'S,5S,5'S)-5,5'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(1-((S)-2-(methoxycarbonylamino)-3-methylbutanoyl)pyrrolidine-5,3-diyl)bis(1H-1,2,3-triazole-4-carboxylate) 1350789 N, Y 1.01 0.21 1.01 5 5.38807142857143 5 5.38807142857143 7.12817423857294 7.12817423857294 Yes 7.916 0.755883799727393 -1.74010281000151 C30H28N6O8S5 CN1C(=O)[C@]23SS[C@@]1(CO)C(=O)N2[C@H]4Nc5ccccc5C4([C@@H]3O)[C@]67[C@H](Nc8ccccc68)N9C(=O)[C@]%10(CO)SSS[C@@]9([C@H]7O)C(=O)N%10C VZRUFALRKCRSRR-DVVXIOMLSA-N Chetracin B CHETRACIN B 1350792 N, Y 1.01 0.81 1.01 5 5.15935267857143 5 5.15935267857143 5.05645444801183 5.05645444801183 Yes 6.086 1.02034987788727 0.1028982305596 C34H40N6O8S4 CS[C@]1(CO)N(C)C(=O)[C@@]2(SC)[C@@H](O)[C@]3([C@H](Nc4ccccc34)N2C1=O)C56[C@H](O)[C@@]7(SC)N([C@H]5Nc8ccccc68)C(=O)[C@](CO)(SC)N(C)C7=O VNGGJOJJOWAMMM-GOBDJBKVSA-N Chetracin D CHETRACIN D 1350793 N, Y 1.01 0.41 1.01 5 5.341075 5 5.341075 4.47333819828707 4.47333819828707 Yes 5 1.19397970000238 0.86773680171293 C26H26N4O5S2 CS[C@]1(CO)N(C)C(=O)[C@@]2(SC)[C@@H](O)[C@]3([C@H](N(C=O)c4ccccc34)N2C1=O)c5c[nH]c6ccccc56 ITQAUKWLTNMHOH-WLXMOELSSA-N Oidioperazine A OIDIOPERAZINE A 1351069 N, Y 0.152857142857143 0.152857142857143 0.152857142857143 7 4.23969100765306 7 5.75198102678571 4.058853325734 4.058853325734 Yes 1.41714434229907 1.69312770105172 C23H18BrN3OS2 COc1ccc(cc1)c2csc(n2)N3N=C(CC3c4cccs4)c5ccc(Br)cc5 QGUAWBFGVSVDOJ-UHFFFAOYSA-N 2-(3-(4-Bromophenyl)-5-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-4-(4-methoxyphenyl)thiazole 1351273 N, Y 0.71 0.51 0.81 10 5.49445923995963 10 5.49445923995964 5.54651091186674 5.54651091186674 Yes 0.99061542062493 -0.0520516719071047 C17H18N4O5 COc1ccc(cc1O)c2nnnn2c3cc(OC)c(OC)c(OC)c3 UPDFSBOXUUODBW-UHFFFAOYSA-N 2-Methoxy-5-(1-(3,4,5-trimethoxyphenyl)-1H-tetrazol-5-yl)phenol 1351420 N, Y 0.51 0.26 0.26 4 3.54078069196429 4 5.44652901785714 5.76001319487175 5.42616709580602 Yes 1.00375254239164 0.0203619220511193 C23H13Cl2F6N5O2 FC(F)(F)c1cnc([nH]1)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(c4)C(F)(F)F)c(Cl)c3)ccn2 YPCRUJMGDCLYRX-UHFFFAOYSA-N 1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(2-chloro-4-(2-(5-(trifluoromethyl)-1H-imidazol-2-yl)pyridin-4-yloxy)phenyl)urea 1352180 N, Y 0.743333333333333 0.476666666666667 0.21 15 5.74835060515873 15 6.28983550347222 5.21285316235819 5.80775610351146 Yes 1.08300613720147 0.482079399960759 C17H14N2O4S ONC(=O)\C=C\c1cccc2c1ccn2S(=O)(=O)c3ccccc3 HQWYZXOINNDBDH-MDZDMXLPSA-N 3-(1-Benzenesulfonyl-1H-indol-4-yl)-N-hydroxyacrylamide 1352184 N, Y 0.898888888888889 0.0655555555555555 0.176666666666667 18 4.92705852761243 18 5.28008362599206 4.92463562740142 4.95833502445142 Yes 1.06489045212838 0.32174860154064 C18H16N2O5S COc1ccc(cc1)S(=O)(=O)n2ccc3cc(\C=C\C(=O)NO)ccc23 PXXQNLGVMOAXCB-YCRREMRBSA-N N-Hydroxy-3-[1-(4-methoxybenzenesulfonyl)-1H-indol-5-yl]-acrylamide 1352185 N, Y 0.898888888888889 0.454444444444444 0.176666666666667 18 5.14867193700397 18 5.42452507440477 5.61572600813244 5.74335098879445 Yes 0.944487823395831 -0.318825914389685 C19H18N2O6S COc1ccc(cc1OC)S(=O)(=O)n2ccc3cc(\C=C\C(=O)NO)ccc23 WFODACKMLVBMPT-XBXARRHUSA-N 3-[1-(3,4-Dimethoxybenzenesulfonyl)-1H-indol-5-yl]-N-hydroxyacrylamide 1352621 N, Y 1.01 0.51 0.51 2 6.484375 2 6.484375 5.35847055421113 5.35847055421113 Yes 1.21011675521927 1.12590444578887 C43H68O12 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=O)O[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](COC(=O)C(C)(C)C)[C@@H](O)[C@H](OC(=O)C(C)(C)C)[C@H]7O DUTPMZIFMHDLOG-MGPBMJCOSA-N (25R)-C-Homo-12a-oxa-12-oxo-5alpha-spirostan-3beta-yl 3,6-di-O-pivaloyl-beta-D-glucopyranoside 1352622 Y 0.676666666666667 1.01 0.343333333333333 3 6.5796484375 3 6.5796484375 5.58717968700756 5.58717968700756 Yes 4.91296303742336 1.17763322572215 0.99246875049244 C46H74O16 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC(=C)[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O ARTYLIPIWRUNJB-KFYSRNCOSA-N 12-Methylene-tigogenyl 2,4-di-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside 1352626 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 6.5796484375 3 6.5796484375 5.86026977414967 5.86026977414967 Yes 4.93807355109443 1.12275521282716 0.71937866335033 C45H74O16 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O KFYOFJUUTSALEH-YFDFVKLMSA-N Tigogenyl 2,4-di-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside 1353001 Y 1.01 1.01 1.01 1 7.98978125 1 7.98978125 6.58889493958465 6.58889493958465 Yes 1.21261324141005 1.40088631041535 C34H33N3O16S COC(=O)c1cc(OC)c2OCOc2c1c3c4OCOc4c(OC)cc3C(=O)NCCC(=O)OC(C)CCOc5no[n+]([O-])c5S(=O)(=O)c6ccccc6 CRXALJHKQCEVKO-UHFFFAOYSA-N 4-(3-(3-(7,7'-dimethoxy-5'-(methoxycarbonyl)-4,4'-bibenzo[d][1,3]dioxole-5-carboxamido)propanoyloxy)butoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1353002 Y 1.01 1.01 1.01 1 7.98978125 1 7.98978125 6.46013413843961 6.46013413843961 Yes 1.23678256190666 1.52964711156039 C35H35N3O16S COC(=O)c1cc(OC)c2OCOc2c1c3c4OCOc4c(OC)cc3C(=O)NCCC(=O)OC(C)(C)CCOc5no[n+]([O-])c5S(=O)(=O)c6ccccc6 WSQKAZHETHPGKQ-UHFFFAOYSA-N 4-(3-(3-(7,7'-dimethoxy-5'-(methoxycarbonyl)-4,4'-bibenzo[d][1,3]dioxole-5-carboxamido)propanoyloxy)-3-methylbutoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1353004 N, Y 1.01 0.0933333333333333 0.0933333333333333 12 7.98978125 12 7.98978125 4.66691322175277 4.95546795390328 Yes 1.61231619784902 3.03431329609672 C34H33N3O16S COC(=O)c1cc(OC)c2OCOc2c1c3c4OCOc4c(OC)cc3C(=O)N[C@@H](C)C(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c6ccccc6 ZKSOVWFQILKFSJ-SFHVURJKSA-N 4-(4-((2S)-2-(7,7'-dimethoxy-5'-(methoxycarbonyl)-4,4'-bibenzo[d][1,3]dioxole-5-carboxamido)propanoyloxy)butoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1353005 N, Y 1.01 0.176666666666667 0.0933333333333333 12 7.98978125 12 7.98978125 4.20193971736944 4.31507012490837 Yes 1.8515993990178 3.67471112509163 C34H33N3O17S COC(=O)c1cc(OC)c2OCOc2c1c3c4OCOc4c(OC)cc3C(=O)N[C@@H](C)C(=O)OCCOCCOc5no[n+]([O-])c5S(=O)(=O)c6ccccc6 NOZIKIXBQUYDTE-SFHVURJKSA-N 4-(2-(2-((2S)-2-(7,7'-dimethoxy-5'-(methoxycarbonyl)-4,4'-bibenzo[d][1,3]dioxole-5-carboxamido)propanoyloxy)ethoxy)ethoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1353781 N, Y 0.343333333333333 0.51 0.343333333333333 6 5.1339412202381 6 5.13394122023809 4.8200854429962 4.8200854429962 Yes 1.0651141522186 0.313855777241892 C20H22N4O COc1ccc2c(c1)c(NCCCN)c3c4ccccc4nc3n2C VJEAJJXSHLJCIX-UHFFFAOYSA-N N-(3-Aminopropyl)-2-methoxy-5-methyl-5H-indolo[2,3-b]-quinolin-11-amine, N-(3-Aminopropyl)-2-methoxy-5-methyl-5H-indolo[2,3-b]quinolin-11-amine 1354789 N, Y 0.121111111111111 0.676666666666667 0.121111111111111 9 6.21661210317461 9 6.19204017857143 5.05174731132389 4.45981541329342 Yes 1.38840727804894 1.73222476527801 C40H51N5O8S2 Cc1ccc(C)c(COc2cc(NC(=O)c3ccc4OCOc4c3)ccc2N(CCCCCCNC(=O)CCCC[C@H]5SC[C@H]6NC(=O)N[C@@H]56)S(=O)(=O)C)c1 PDEUYAGPBPFXSY-FLOVFHGHSA-N N-(3-(2,5-dimethylbenzyloxy)-4-(N-(6-(5-((3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexyl)methylsulfonamido)phenyl)benzo[d][1,3]dioxole-5-carboxamide 1354847 N, Y 1.01 0.26 0.26 4 5.00489732142858 4 5.00489732142858 3.64272252746009 3.64272252746009 Yes 1.3739441540496 1.36217479396849 C25H30O13 COc1ccc(\C=C\C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]5(CO)O[C@@H]25)cc1O LRHHPZILMPIMIY-GGKKSNITSA-N Minecoside MINECOSIDE 1354913 N, Y 1.01 0.76 0.76 4 5.261453125 4 5.261453125 3.88079324718549 3.88079324718549 Yes 6.0875 1.35576743976655 1.38065987781451 C16H18O3 CCCCC1C(=C)C(=C)Oc2cc3OCOc3cc12 BYFHSWQIBGAEJO-UHFFFAOYSA-N 8-Butyl-7-methylene-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-6-one 1355521 Y 1.01 1.01 1.01 1 7.98978125 1 7.98978125 4.77388413843961 4.77388413843961 Yes 1.67364372873355 3.21589711156039 C34H33N3O16S COC(=O)c1cc(OC)c2OCOc2c1c3c4OCOc4c(OC)cc3C(=O)NCCC(=O)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c6ccccc6 PXKUVXJVIUPDCC-UHFFFAOYSA-N 4-(4-(3-(7,7'-dimethoxy-5'-(methoxycarbonyl)-4,4'-bibenzo[d][1,3]dioxole-5-carboxamido)propanoyloxy)butoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1356393 Y 0.843333333333333 1.01 0.843333333333333 6 4.91329166666667 6 4.91329166666667 5.26985597160342 5.26985597160342 Yes 4.39794000867204 0.932338889932078 -0.356564304936753 C27H37NO7 COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@@H](C)[C@@H](C[C@@H](OC(=O)C)[C@]25COC(=O)C)[C@@]36O)CC[C@H]14 PCARXYHNISKVGD-NSDVBFOASA-N yuzurimine YUZURIMINE 1356396 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 5.86471875 3 5.86471875 6.01417750397721 6.01417750397721 Yes 5.29666666666667 0.975148928697504 -0.149458753977206 C48H63N7O8 CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc3ccccc3)NC(=O)CN(C)C(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc5ccccc5)N(C)C1=O)C(C)C OBPKNQFZNTVEGQ-AWTCUSSHSA-N Cordyheptapeptide C Cordyheptapeptide C 1356397 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 5.42725 3 5.42725 6.03010939913569 6.03010939913569 Yes 4.14 0.900025130684677 -0.60285939913569 C48H63N7O9 CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc3ccccc3)NC(=O)CN(C)C(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc5ccc(O)cc5)N(C)C1=O)C(C)C TVUQOKHAWVQQCR-AWTCUSSHSA-N Cordyheptapeptide D Cordyheptapeptide D 1356398 Y 0.676666666666667 1.01 0.343333333333333 3 5.86471875 3 5.86471875 6.63343914753397 6.63343914753397 Yes 5.47 0.884114351479391 -0.768720397533971 C49H65N7O9 CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc3ccccc3)NC(=O)CN(C)C(=O)[C@@H]4CCCN4C(=O)[C@@H](Cc5ccc(O)cc5)N(C)C(=O)[C@H](CC(C)C)NC1=O RSKSPMHQQIYPNU-CWAWLLILSA-N Cordyheptapeptide E Cordyheptapeptide E 1356399 Y 1.01 1.01 1.01 1 7.34505217633928 1 7.34505217633928 7.12964951698137 7.12964951698137 Yes 1.03021223677894 0.21540265935791 C52H81ClO17 CO[C@H]1CC[C@@]23O[C@H](C[C@@H](O)C[C@H](O)C[C@@H]4CCC[C@H](CC(=O)O[C@H]5C[C@@]6(O[C@H]5C\C=C\C\C=C/C[C@@H](O)C(=O)O)O[C@]7(CC[C@@H]6C)C[C@@H](OC)[C@H](Cl)[C@@H](CC[C@H](C)[C@H](O)[C@H](O)[C@H]1O2)O7)O4)[C@@H](C)C=C3 LCZGCXKNTJCYQL-CIAGLNJBSA-N Spirastrellolide A SPIRASTRELLOLIDE A 1356401 Y 1.01 1.01 1.01 1 6.99565625 1 6.99565625 8.06948861769905 8.06948861769905 Yes 0.866926837799389 -1.07383236769905 C53H86O17 CO[C@H]1C[C@H]2CC[C@H](C)[C@H](O)[C@H](O)[C@H]3O[C@@]4(CC[C@H](C)[C@@H](C[C@@H](O)C[C@H](O)C[C@@H]5CCC[C@H](CC(=O)O[C@H]6C[C@@]7(O[C@H]6C\C=C\C\C=C/C[C@@H](O)C(=O)OC)O[C@](CC[C@@H]7C)(C1)O2)O5)O4)CC[C@@H]3OC NDHIPICYVWOHPY-MFFODREMSA-N Spirastrellolide B methyl ester SPIRASTRELLOLIDE B METHYL ESTER 1356554 N, Y 0.787777777777778 0.232222222222222 0.787777777777778 9 5.21405208333333 9 5.21405208333333 3.71194623546231 3.71194623546231 Yes 5 1.40466799694472 1.50210584787102 C36H56O10 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@@H](CC(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O OHJNQGJFEVHLHX-CTCDHRCXSA-N (1R)-1,4-epoxy-3,4-seco-lup-20(30)-ene-3,28-dioic acid 3-O-beta-D-glucopyranoside ACANTHOSESSILIOSIDE D 1356560 Y 0.885 1.01 0.885 8 5.52629017857143 8 5.52629017857143 5.48361599583135 5.48361599583135 Yes 5 1.00778212456389 0.0426741827400798 C42H64O15 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](C[C@H]4OC(=O)C[C@@H](O)[C@@]5(C)[C@@H](CC[C@]3(C)[C@H]45)C(=C)C)[C@@H]12)C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O XYHAYMZPPJMGBL-DWLKFTGOSA-N (+)-divaroside 1357393 N, Y 0.438571428571429 0.867142857142857 0.295714285714286 7 5.27452678571429 7 5.19029166666667 5.31480403775823 5.05874683946913 Yes 1.02600344143953 0.131544827197537 C31H30O8 COc1cccc(\C=C\C(=O)C(=Cc2ccc(O)c(OC)c2)C(=O)\C=C\c3cccc(OC)c3OC)c1OC QQGXBYQNXUONOC-DISAMGIASA-N (1E,6E)-1,7-Bis(2,3-dimethoxyphenyl)-4-(4-hydroxy-3-methoxybenzylidene)hepta-1,6-diene-3,5-dione 1357394 N, Y 0.51 0.51 0.343333333333333 6 5.62984375 6 5.5220625 5.44429796843469 5.44429796843469 Yes 1.01428366559218 0.0777645315653093 C32H32O8 COc1ccc(C=C(C(=O)\C=C\c2cccc(OC)c2OC)C(=O)\C=C\c3cccc(OC)c3OC)cc1OC NXOKCJYIARHXPQ-YXLFCKQPSA-N (1E,6E)-4-(3,4-Dimethoxybenzylidene)-1,7-bis(2,3-dimethoxyphenyl)hepta-1,6-diene-3,5-dione 1357400 N, Y 0.51 0.676666666666667 0.343333333333333 6 5.17603125 6 5.17603125 4.99602364895288 4.99602364895288 Yes 1.03603017393339 0.18000760104712 C32H32O9 COc1cccc(\C=C\C(=O)C(=Cc2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c3cccc(OC)c3OC)c1OC JLCGZNBIKIXABD-WXUKJITCSA-N (1E,6E)-1,7-Bis(2,3-dimethoxyphenyl)-4-(4-hydroxy-3,5-dimethoxybenzylidene)hepta-1,6-diene-3,5-dione 1357639 N, Y 0.224285714285714 0.581428571428571 0.224285714285714 14 5.90159375 14 5.90159375 3.77244767328805 3.77244767328805 Yes 1.56439379975712 2.12914607671195 C21H14N6O6 [O-][N+](=O)c1ccc2N(Cc3cn(CCN4C(=O)C(=O)c5ccccc45)nn3)C(=O)C(=O)c2c1 SSGFOGUKNIUURS-UHFFFAOYSA-N 1-{1-[2-(2,3-Dioxo-2,3-dihydro-indol-1-yl)-ethyl]-1H-[1,2,3]triazol-4-ylmethyl}-5-nitro-1H-indole-2,3-dione 1357646 N, Y 0.1975 0.1975 0.135 16 6.01421875 16 6.01421875 4.61091336545512 4.61091336545512 Yes 1.30434433989986 1.40330538454488 C21H13BrClN5O4 Clc1ccc2N(CCn3cc(CN4C(=O)C(=O)c5cc(Br)ccc45)nn3)C(=O)C(=O)c2c1 JXQNSZIERIRCAJ-UHFFFAOYSA-N 1-{2-[4-(2,3-Dioxo-2,3-dihydro-5-bromo-indol-1-ylmethyl)-[1,2,3]triazol-1-yl]-ethyl}-5-chloro-1H-indole-2,3-dione 1358224 Y 0.51 1.01 0.51 4 5.44949642857143 4 5.44949642857143 4.89441834830217 4.89441834830217 Yes 1.11341042811794 0.55507808026926 C48H86O5 CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(O)CCCC(C)(C)O)C1(C)C RRYSBDRRIOOZMN-KVJRSNRLSA-N (20R)-12beta, 20, 25-trihydroxydammarane-3beta-yl oleate 1358234 Y 0.51 1.01 0.51 4 5.49738928571429 4 5.49738928571429 5.73407417617291 5.73407417617291 Yes 0.958723085333962 -0.23668489045862 C48H88O5 CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]4(C)CC[C@@H]([C@@H]14)[C@](C)(O)CCCC(C)(C)O BKCGSOKXRVPOBM-HEENGPHQSA-N (20R)-3beta, 20, 25-trihydroxydammarane-12beta-yl stearate 1358239 Y 0.51 1.01 0.51 4 6.80068861607143 4 5.48619642857143 4.31294172814885 4.31294172814885 Yes 1.2720311968894 1.17325470042258 C40H70O6 CCCCC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](OC(=O)CCCC)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]4(C)CC[C@@H]([C@@H]14)[C@](C)(O)CCCC(C)(C)O PXTITXUWQGGJBB-KYERGYPUSA-N (20R)-20, 25-dihydroxydammarane-3beta, 12beta-yl valerate 1361325 N, Y 0.41 0.21 1.01 5 5.59776547619048 5 5.59776547619048 4.01426096697225 4.01426096697225 Yes 5.636 1.39446974729512 1.58350450921823 C16H13Cl2N3OS2 Cl.Clc1c(sc2ccsc12)C(=O)Nc3ccc(cc3)C4=NCCN4 SJXHIFJMLXUDER-UHFFFAOYSA-N 2-(4-(3-chlorothieno[3,2-b]thiophene-2-carboxamido)phenyl)-4,5-dihydro-1H-imidazol-3-ium chloride 1361421 Y 0.76 1.01 0.26 4 6.09911495535715 4 6.09911495535715 4.8745475127053 4.8745475127053 Yes 1.25121663897214 1.22456744265185 C28H39N5O9 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3cn(nn3)[C@H]4C[C@@H](O[C@@H]4CO)N5C=C(C)C(=O)NC5=O)O[C@@H]6O[C@@]7(C)CC[C@@H]1[C@@]26OO7 AQLYHKZIYNJDTC-QJKZOSFWSA-N 1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-({[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy}methyl)-1H-1,2,3-triazol-1-yl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione 1361471 Y 1.01 1.01 0.676666666666667 3 6.3321875 3 6.3321875 3.98935924261682 3.98935924261682 Yes 1.58726931191246 2.34282825738318 C50H80N2O16 C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H](O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)C(C)(C)[C@@H]4CC3 BTXKFKMDVYRJEU-HTJWQVSISA-N rel-Sarasinoside N 1365747 Y 1.01 1.01 0.11 10 6.1971375 10 5.86790625 5.46646493346342 5.46646493346342 Yes 1.07343709717758 0.40144131653658 C38H38O16 COc1cc(cc(OC)c1OC)C(=O)OCc2cc(OC)c3OCOc3c2c4c(COC(=O)c5cc(OC)c(OC)c(OC)c5)cc(OC)c6OCOc46 JEQGPXCHAFGBFL-UHFFFAOYSA-N (4,4'-Dimethoxy-5,6,5',6'-dimethylenedioxybiphenyl-2,2'-diyl)-bis(methylene)Bis(2,3,4-trimethoxybenzoate) 1365800 N, Y 1.01 0.51 0.176666666666667 6 5.2633 6 5.2633 3.87673773309259 3.87673773309259 Yes 3.81954393554187 1.35766212789466 1.38656226690741 C47H80O20 CC(C)[C@H](O[C@@H]1O[C@H](C)[C@H](OC(=O)C)[C@H](O)[C@H]1O)[C@H](O)C[C@@H](C)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O ISKGGEOAHJUSOP-OQRWGDMKSA-N (23R,24S)-24-[(4-O-acetyl-beta-D-fucopyranosyl)oxy]-6beta,16beta,23-trihydroxy-5alpha-cholestan-3beta-yl-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside CHAMAELIROSIDE C 1366133 N, Y 0.676666666666667 0.676666666666667 0.176666666666667 6 4.35374652777778 6 5.10205208333333 5.08247678172496 5.08247678172496 Yes 5.698 1.00385152799492 0.01957530160837 C29H29FN6O2S CC(C)(O)c1cc2nc(N\N=C\c3cn(Cc4ccccc4F)c5ccccc35)nc(N6CCOCC6)c2s1 QJAWHITZMMIWOZ-WCMJOSRZSA-N (E)-2-(2-(2-((1-(2-Fluorobenzyl)-1H-indol-3-yl)methylene)hydrazinyl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)propan-2-ol 1366136 N, Y 0.61 0.61 0.21 5 4.22261875 5 5.19471875 5.44828117230935 5.44828117230935 Yes 5.9975 0.953460107088806 -0.25356242230935 C30H29N7O2S CC(C)(O)c1cc2nc(N\N=C\c3cn(Cc4cccc(c4)C#N)c5ccccc35)nc(N6CCOCC6)c2s1 OWIQELVAPAZAHH-VTNSRFBWSA-N (E)-3-((3-((2-(6-(2-Hydroxypropan-2-yl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)hydrazono)methyl)-1H-indol-1-yl)methyl)benzonitrile 1366295 N, Y 0.343333333333333 0.426666666666667 0.26 12 5.17391480654762 12 5.23694642857143 5.01930915375791 5.01930915375791 Yes 1.04336000595831 0.21763727481352 C26H35N5O5 O.CN(C)CCNc1ccc2c(c1)c3c(C)c4ccccc4nc3n2CCN(C)C.OC(=O)C(=O)O NILPWGSTLMPWJI-UHFFFAOYSA-N 6-(2-dimethylaminoethyl)-9-(2-dimethylaminoethylamino)-11-methyl-6H-indolo[2,3-b]quinoline dioxalate hydrate 1366299 N, Y 0.343333333333333 0.926666666666667 0.26 12 5.62173013392857 12 5.5655625 4.60209929815932 4.60209929815932 Yes 1.20935297989464 0.96346320184068 C26H34N4O6 O.CN(C)CCOc1ccc2c(c1)c3c(C)c4ccccc4nc3n2CCN(C)C.OC(=O)C(=O)O GLWKQXUXVYYCTB-UHFFFAOYSA-N 11-Methyl-9-(2-dimethylaminoethoxy)-6-(2-dimethylaminoethyl)-6H-indolo[2,3-b]quinoline dioxalate hydrate 1366300 N, Y 0.343333333333333 0.426666666666667 0.26 12 5.86656361607143 12 6.24566071428571 5.01031412310366 5.01031412310366 Yes 1.24656070674004 1.23534659118205 C24H30N4O CN(C)CCOc1ccc2nc3c(c(C)c2c1)c4ccccc4n3CCN(C)C NJAGDFBMPZRKOJ-UHFFFAOYSA-N 11-Methyl-2-(2-dimethylaminoethoxy)-6-(2-dimethylaminoethyl)-6H-indolo[2,3-b]quinoline 1366409 N, Y 0.867142857142857 0.295714285714286 0.724285714285714 7 5.59680625 7 5.59680625 5.12902358334691 5.12902358334691 Yes 1.09120306410208 0.467782666653091 C27H25N3O8S COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc3nc4ccc(cc4s3)[N+](=O)[O-] HHVWEFKQNTYHKX-WAYWQWQTSA-N (Z)-2-(2-methoxy-5-(3,4,5-trimethoxystyryl)phenoxy)-N-(6-nitrobenzo[d]thiazol-2-yl)acetamide 1366819 Y 0.676666666666667 1.01 1.01 3 5.35725 3 5.35725 5.7132122531113 5.7132122531113 Yes 0.937694901337255 -0.355962253111301 C24H22N2O7 CC[C@@]1(O)[C@H](OC(=O)CCC(=O)O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O UFFZUHZKIWEATE-ZEQRLZLVSA-N (20S,21S)-21-(3-Carboxylpropionyloxy)camptothecin 1366827 N, Y 0.331739130434783 0.0404347826086957 0.19695652173913 230 4.48735471014493 230 5.5703125 4.60769498463341 3.94622083421668 Yes 4.60917970112077 1.41155620377381 1.62409166578332 C22H17N5O Cn1c2ccccc2c3c4N=C(N)NC(=O)c4c5c6ccccc6n(C)c5c13 CGXNLGCIRYNXHX-UHFFFAOYSA-N 2-Amino-9,10-dimethyl-9,10-dihydroindolo[2,3-a]pyrimido[5,4-c]carbazol-4(3H)-one 1378039 Y 0.51 1.01 1.01 2 6.71825892857144 2 6.71825892857144 5.06064651359606 5.06064651359606 Yes 1.32754953552318 1.65761241497538 C41H63NO14 CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]4C[C@]56O[C@]7(O)[C@H](CC[C@@]5(C)[C@@H]7[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]6[C@]14O)OC(=O)[C@@](C)(O)CC HYTGGNIMZXFORS-MGYKWWNKSA-N PROTOVERATRINE A, Protoveratrine A PROTOVERATRINE A 1378084 Y 1.01 1.01 1.01 9 8.15165625 9 8.15165625 3.99922796417723 3.99922796417723 Yes 2.03830747409696 4.15242828582277 C38H42N8O6S2 C\C(=C(/CCOC(=O)c1ccccc1)\SS\C(=C(\C)/N(Cc2cnc(C)nc2N)C=O)\CCOC(=O)c3ccccc3)\N(Cc4cnc(C)nc4N)C=O IWXAZSAGYJHXPX-LYWFMZLMSA-N Bisbentiamine, SID144206468 BISBENTIAMINE 1378152 N, Y 0.865072463768116 0.357826086956522 0.415797101449275 69 5.18698315217391 69 5.18634147727273 3.40571279745789 2.80781250501178 Yes 1.84711104036164 2.37852897226095 C43H57N5O11S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)N)C1.OS(=O)(=O)O COFJBSXICYYSKG-FJFFLIEUSA-N Deacetylvinblastine amide sulfate, SID144207181, Vindesine Sulfate, Vindesine sulfate VINDESINE SULFATE 1378673 Y 1.01 1.01 1.01 1 8.25714583333334 1 8.25714583333334 4.99703071357412 4.99703071357412 Yes 1.65241046265802 3.26011511975922 C37H66FNO13 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@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O XOEUHCONYHZURQ-HNUBZJOYSA-N FLURITHROMYCINE, Flurithromycin FLURITHROMYCIN 1405663 N, Y 0.843333333333333 0.176666666666667 0.676666666666667 6 5.00600595238095 6 5.00600595238095 4.62789129835421 4.3330242532881 Yes 1.15531454701232 0.672981699092852 C28H31N7O4 OC[C@@H]1CN(Cc2ccc3OCOc3c2)C[C@@H](O1)n4cnc5c(ncnc45)N6CCN(CC6)c7ccccc7 XSUPJCGQZZSHAL-WIOPSUGQSA-N SID103050535 1797618 N, Y 0.51 0.51 1.01 2 7.04626726190477 2 7.04626726190477 5.01467705084239 4.23311001184288 Yes 1.66456039228642 2.81315725006189 C43H56N5O11S CC[C@]1(O)C[C@H]2CN(CCC3=C4C=CC=CC4=N[C]3[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)N)C1.OS(=O)(=O)O UTKMNSPFMKRADG-FJFFLIEUSA-N SID124896659 1405967 Y 1.01 1.01 1.01 8 5.6735875 8 5.6735875 4.66586103273853 4.66586103273853 Yes 1.2159786715015 1.00772646726147 C46H56N4O10 CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 OGWKCGZFUXNPDA-RQTHUMRBSA-N SID124950707 1413247 N, Y 0.705652173913044 0.662173913043478 0.792608695652174 23 6.66940632970741 23 6.66940632970741 5.76384793039277 5.76037892495375 Yes 1.15780687635249 0.90902740475366 C14H19BCl2N2O4 CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O MXAYKZJJDUDWDS-LBPRGKRZSA-N (R)-1-(2-(2,5-dichlorobenzamido)acetamido)-3-methylbutylboronic acid, SID124955652 1413871 Y 0.135 1.01 0.135 8 6.20985937500001 8 6.20985937500001 4.13797889719871 4.27445706799009 Yes 1.45278319005786 1.93540230700992 C21H16FN3O4 COC(=O)C1=CN(C(=C(C#N)C1c2cccc(F)c2)N)c3ccc4OCOc4c3 BEZYDPGHTUPFHL-UHFFFAOYSA-N SID125305456 1413357 N, Y 0.343333333333333 0.121111111111111 1.01 9 5.50496527777778 9 5.50496527777778 4.62038428443815 4.3522628755608 Yes 1.26485128200544 1.15270240221698 C30H32N6O5 CN(CCc1ccccc1)C(C(=O)c2ccc3OCOc3c2)c4nnnn4c5ccccc5NC(=O)OC(C)(C)C DDUWDIFZVVFHBQ-UHFFFAOYSA-N SID125306394 1415499 N, Y 0.438571428571429 0.438571428571429 0.152857142857143 7 5.71408035714286 7 5.71408035714286 5.56244025623294 5.56244025623294 Yes 1.02726143453676 0.151640100909916 C24H30Cl2N4O4 CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@H](C)NC[C@H]1C LHXFIZLNBSIVPU-GTQRCTGISA-N SID131429423, SID164336503 1417318 Y 0.51 1.01 0.51 2 5.11516517857143 2 5.11516517857143 4.19530273895678 4.19530273895678 Yes 1.21926008606554 0.91986243961465 C23H28N6O4 COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCn3cc(nn3)c4ccccn4)O[C@H]2CO)cc1 YPLZJHKSEUDEKT-UZKOGDIHSA-N SID131435548 1416424 Y 0.51 1.01 0.51 2 5.11516517857143 2 5.11516517857143 4.16346460569789 4.16346460569789 Yes 1.22858380291527 0.951700572873539 C21H24ClN5O4S OC[C@H]1O[C@H](CCn2cc(nn2)c3ccccn3)CC[C@H]1NS(=O)(=O)c4cccc(Cl)c4 KSHGYKMGUCEKKM-LDQXTDLNSA-N SID131435585 1408803 Y 0.51 1.01 0.51 2 5.01837946428571 2 5.01837946428571 4.7256517642923 4.7256517642923 Yes 1.06194440779689 0.29272769999341 C21H24ClN5O4S OC[C@@H]1O[C@H](CCn2cc(nn2)c3ccccn3)CC[C@H]1NS(=O)(=O)c4cccc(Cl)c4 KSHGYKMGUCEKKM-SCWSEQNSSA-N SID131435592 1406206 Y 0.51 1.01 0.51 2 5.42547767857143 2 5.42547767857143 4.69009663331232 4.69009663331232 Yes 1.15679443362338 0.73538104525911 C22H24FN5O3 OC[C@@H]1O[C@H](CCn2cc(nn2)c3ccccn3)CC[C@@H]1NC(=O)c4ccc(F)cc4 JEWVOUSHTDFCPR-CUWPLCDZSA-N SID131436918 1412808 N, Y 0.51 0.51 0.51 2 5.39941517857143 2 5.39941517857143 4.0113667735392 4.0113667735392 Yes 1.34602879352455 1.38804840503223 C22H24FN5O3 OC[C@@H]1O[C@H](CCn2cc(nn2)c3ccccn3)CC[C@H]1NC(=O)c4ccc(F)cc4 JEWVOUSHTDFCPR-DSKINZAPSA-N SID131436920 115023 Y 0.186470588235294 1.01 0.0688235294117647 17 6.4815 17 6.4815 3.60450947475453 3.2760028064666 No 1.9784781585675 3.2054971935334 C23H23N3O5 CCC1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(O)ccc5nc34)C2=O UCFGDBYHRUNTLO-UHFFFAOYSA-N SID137275799, SID174007309 1797626 N, Y 0.438571428571429 0.438571428571429 0.295714285714286 7 7.64283928571429 7 7.64283928571429 4.77763653611073 4.77763653611073 Yes 1.59971132754607 2.86520274960356 C32H38N2O5 C[C@@H]1C[C@H]2[C@@H]3C=C(C)C4=Cc5c(C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C)cnn5c6ccccc6 RKHQGWMMUURILY-NFZMFIBPSA-N SID137275858 1412789 N, Y 1.01 0.787777777777778 0.898888888888889 9 5.92325595238095 9 5.92325595238095 4.80440710943428 4.15872071108963 Yes 1.4242976058926 1.76453524129132 C26H37N9O4 CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3nc(nc(n3)N4CCOCC4)N5CCOCC5)cc2 CYXYNDAHNRFPMP-UHFFFAOYSA-N SID137275899 1412494 N, Y 0.191818181818182 0.828181818181818 0.191818181818182 11 8.07906939935065 11 8.07906939935065 3.18853422196911 3.69492320642405 Yes 2.18653242516766 4.3841461929266 C24H32N8O2S CC(C)C(=O)N1CCN(Cc2sc3c(nc(nc3c2C)c4cnc(N)nc4)N5CCOCC5)CC1 GCUUKUTYMNHSJY-UHFFFAOYSA-N SID137275953 1409977 N, Y 0.919090909090909 0.464545454545455 0.282727272727273 11 5.43368208874459 11 5.43368208874459 4.2894106581218 3.96465163922564 Yes 1.37053203741398 1.46903044951895 C25H23Cl2N7O4 Nc1ncnc2c1nc(NCc3ccc(Cl)c(Cl)c3)n2C4OC(COCc5ccc(cc5)C#N)C(O)C4O ZXGGCBQORXDVTE-UHFFFAOYSA-N SID137275987 1412558 N, Y 0.240769230769231 0.0869230769230769 0.0869230769230769 13 5.83558133012821 13 5.8355813301282 4.45072580703034 4.31115558357084 Yes 1.35360026262256 1.52442574655736 C21H27N7O3 CCn1c(nc2c(ncc(OCC3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N KGPGFQWBCSZGEL-UHFFFAOYSA-N SID137276025 1402946 N, Y 0.26 0.135 1.01 8 5.79926171875 8 5.79926171875 6.34755035307318 6.34755035307318 Yes 0.913622011039625 -0.54828863432318 C24H36N4O6S2 CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(NC1=O)C(C)C OHRURASPPZQGQM-UHFFFAOYSA-N SID137276064 1428701 N, Y 0.240769230769231 0.471538461538462 0.317692307692308 13 5.76802644230769 13 5.76802644230769 5.0193580724983 5.82838649997815 Yes 0.989643779171014 -0.0603600576704553 C23H22N8O5S2 Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccc(C)n4)cc2)n1 RSINKZJTTORDAJ-UHFFFAOYSA-N 4,4'-carbonylbis(azanediyl)bis(N-(4-methylpyrimidin-2-yl)benzenesulfonamide), SID137276073 1408694 Y 1.01 1.01 0.828181818181818 11 5.31862905844156 11 5.31862905844156 5.94446095474122 5.94446095474122 Yes 0.894720160319918 -0.625831896299665 C44H65NO12S CC1CCC2C(C)C(CC(CC3OC4OC5(C)CCC6C(C)CCC(C3C)C46OO5)C[S+](=O)([O-])c7ccc(COC(=O)N(C)C)cc7)OC8OC9(C)CCC1C28OO9 CRSJHIRCVZDTHB-UHFFFAOYSA-N SID137276084 1405367 N, Y 0.926666666666667 0.76 0.26 12 6.22703571428571 12 6.22703571428571 4.27514767670202 3.96130351117505 Yes 1.57196632288309 2.26573220311066 C35H53NO9 CC1CCC2C(C)C(CC(=NOCC=C)C3OC4OC5(C)CCC6C(C)CCC(C3C)C46OO5)OC7OC8(C)CCC1C27OO8 WGDOECSYODBCCA-UHFFFAOYSA-N SID137276086 1415450 N, Y 1.01 0.51 1.01 2 7.6811875 2 7.6811875 3.92625758959761 3.92625758959761 Yes 1.95636361718876 3.75492991040239 C35H52N14O8 CC(O)Cc1cn(CC(=O)N2CCN(CC2)c3nc(NCCOCCOCCOCC#C)nc(n3)N4CCN(CC4)C(=O)[C@H](C)n5cc(CCC(=O)O)nn5)nn1 VXTDPONXKJILHN-GEVKEYJPSA-N SID56421988 1407992 Y 1.01 1.01 1.01 1 7.14298214285714 1 7.14298214285714 5.06881895571874 5.06881895571874 Yes 1.40920048738341 2.0741631871384 C38H62ClN17O6 Cl.CC(C)[C@@H](C(=O)N1CCN(CC1)c2nc(NCCOCCOCCOCC#C)nc(n2)N3CCN(CC3)C(=O)[C@H](C)n4cc(CCCNC(=N)N)nn4)n5cc(CCO)nn5 LYGWTIMOEABBDR-MAZAEXLASA-N SID56422012 1415277 N, Y 0.176666666666667 0.343333333333333 1.01 6 5.01259802078726 6 5.01259802078727 5.23445365588772 5.57323154494284 Yes 0.899406023303609 -0.560633524155573 C36H39N3O7 OC[C@@H](Cc1ccccc1)NC(=O)C[C@@H]2C\C=C/C[C@@H](NC(=O)OCC3c4ccccc4c5ccccc35)C(=O)OCCNC2=O MZVVCVGHZMEWHU-MBZMGKBVSA-N SID85200818 1413475 N, Y 0.232222222222222 0.232222222222222 0.787777777777778 9 6.14560416666667 9 6.14560416666667 4.92772312386343 4.64240145682406 Yes 1.32379851760407 1.50320270984261 C28H35N3O6 C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3OCOc3c2)Oc4c(NC(=O)C5CC5)cccc4C1=O AIXLPKOKBZXXLV-YYULODDRSA-N SID85201761, SID85802901 1411567 N, Y 0.81 0.81 1.01 5 6.216825 5 6.216825 3.6410932447822 3.27508079378243 Yes 1.89822034674757 2.94174420621757 C30H35F3N4O8 CCN(C[C@H]1N[C@](CC)([C@@H]2[C@H]1C(=O)N(Cc3ccccc3)C2=O)C(=O)OC)C(=O)Nc4ccc(OC)cc4.OC(=O)C(F)(F)F OMRCEHBEPCKHFC-OAZNVYDWSA-N SID85274101 1409220 N, Y 0.61 0.61 0.61 5 5.72714732142857 5 5.72714732142857 4.84511577941569 4.84511577941569 Yes 1.18204550358944 0.88203154201288 C43H53N5O6 C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4CC1=O FIGGLCUVZRSRTI-QXULMBECSA-N SID85813835 1409092 N, Y 0.843333333333333 0.343333333333333 0.843333333333333 6 6.52540420386905 6 6.52540420386905 4.84203066887844 4.84203066887844 Yes 1.34765858585124 1.68337353499061 C42H52ClN5O7S C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)OCCCC[C@@H](C)Oc4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4C1=O DVNKZOFDASKPOO-SUERDDPBSA-N SID85814040 1405284 N, Y 1.01 0.51 1.01 2 5.002625 2 5.002625 2.8858847974549 2.8858847974549 Yes 1.73348049250333 2.1167402025451 C29H47ClN10O7 Cl.CC(C)C[C@@H](CNCC(=O)[C@H](CC(C)C)NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)CN)NC(=O)c2[nH]cnc2C(=O)N[C@@H](C)C(=O)O PYVYTUMMHNFUTP-CHZBJCAMSA-N SID93576803 1408654 Y 0.51 1.01 0.51 2 5.65291875 2 5.65291875 4.53755570244244 4.53755570244244 Yes 1.24580702049722 1.11536304755756 C20H22F6N2O6 CC1CN(Cc2ccc(O)c3ncccc23)CC(C)O1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F IEXHYPSMKBYWEX-UHFFFAOYSA-N SID98626474 1404173 Y 0.26 1.01 1.01 4 5.899140625 4 5.899140625 5.81598402122153 6.10151709364053 Yes 0.966831778796217 -0.202376468640531 C27H36N6O4 C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCc4cnnn4CCCC1=O BDQCUWSGKZTQJJ-FHAGJXEFSA-N SID99357411 1403743 N, Y 0.26 0.26 0.26 4 5.86927213541667 4 5.86927213541666 4.59251192117174 4.79857717364277 Yes 1.22312759033134 1.07069496177389 C27H36N6O4S C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)c3cccs3)OCc4cn(CCCC1=O)nn4 CBDRATZBWBLMRC-REHUZNOOSA-N SID85793432, SID99357477 1410444 N, Y 1.01 0.51 1.01 2 5.99611383928571 2 5.99611383928572 4.64732302625911 5.53082550225862 Yes 1.0841263816472 0.465288337027096 C38H57N3O10S CCOC(=O)CCCCCC(=O)Nc1ccc2O[C@@H](C)CCCCO[C@@H](CN(C)S(=O)(=O)c3ccc(OC)cc3)[C@@H](C)CN([C@@H](C)CO)C(=O)c2c1 AHQMXFABVFOFRA-NWMGRYHGSA-N SID99359160 1408915 N, Y 0.176666666666667 0.843333333333333 0.676666666666667 6 5.20080623759921 6 5.20080623759921 4.89371475248716 4.94166991310794 Yes 1.05243901941 0.259136324491269 C37H47F3N4O8S COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C(=O)N(C[C@H]2C)[C@H](C)CO NIGUPTAEWCVCOQ-GJWZSCNASA-N SID99359174 1408019 N, Y 0.51 0.51 0.76 4 6.1222515625 4 6.1222515625 3.91397406891568 3.91397406891568 Yes 1.56420340418763 2.20827749358432 C34H47N5O8S C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)O)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C1=O MCAZOCJHDVEZGK-QNBZCSHPSA-N SID99359306 1403002 N, Y 0.71 0.81 1.01 10 7.43355089285714 10 7.43355089285714 4.30816152658823 4.03542867888387 Yes 1.84207217730165 3.39812221397327 C35H44N8O10S CCCCCCN1C(=O)N2C[C@H](OC(=O)Nc3c(C)onc3C)[C@H](OC(=O)Nc4c(C)onc4C)[C@@H](CN(CC#C)S(=O)(=O)c5ccc(C)cc5)N2C1=O IKKDGHDGYZKYRX-CKIYMEHHSA-N SID99359742 1408551 N, Y 1.01 0.26 1.01 4 5.700125 4 5.700125 5.67853163020955 5.99030421807373 Yes 0.951558517312324 -0.29017921807373 C43H55N5O14S COc1ccc(CNC(=O)O[C@H]2CN(N([C@H](CN(CC#C)S(=O)(=O)c3ccc(C)cc3)[C@H]2OC(=O)NCc4ccc(OC)c(OC)c4)C(=O)OC(C)C)C(=O)OC(C)C)cc1OC BHXYZMUNIVGHGL-GVFQJMOSSA-N SID99359758 1420061 N, Y 0.51 0.76 0.76 4 4.81461607142857 4 5.14913392857143 4.54126292981816 4.54126292981816 Yes 1.13385505489276 0.60787099875327 C35H52BrNO5 [Br-].CCCCCCCCCCCCCC[N+](C)(C)CCCCOc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1 SQYKPFVERHVLHA-UHFFFAOYSA-N N-(4-((4,5-Dihydroxy-7-methyl-9,10-anthraquinone-2-yl)oxy)butyl)-N,N-dimethyltetradecan-1-aminiumbromide 1420113 Y 1.01 1.01 0.41 5 5.547575 5 4.96298214285714 5.87416252641081 5.87416252641081 Yes 5.07394958320545 0.844883354953678 -0.91118038355367 C42H69N5O10 CC[C@H](C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(C)(C)[C@H](CCCC#C)OC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)[C@@H](C)O)C(C)C WRHBDNJXUOKAGU-LVWABFHYSA-N viequeamide A VIEQUEAMIDE A 1420431 Y 0.76 1.01 0.51 4 4.95200000000002 4 4.95200000000002 6.20865901082608 6.20865901082608 Yes 7.52 0.797595743519685 -1.25665901082606 C21H18O8 COc1c2OCOc2cc3[C@H]([C@@H]4[C@H](COC4=O)[C@@H](O)c13)c5ccc6OCOc6c5 GTFKUBXSHHHPRX-QOQPWIFLSA-N (7R,8R,7'R,8'R)-7-hydroxy-6-methoxy-3',4':4,5-bis(methylenedioxy)-2,7'-cyclolignan-9',9-olide CLEISTANTOXIN 1420818 N, Y 0.737272727272727 0.252424242424242 0.252424242424242 33 6.74375236742424 33 6.73516555059524 3.13265443815534 3.08170854947548 Yes 3.08170854947548 2.18552969642168 3.65345700111976 C23H24N6O4 CCOc1cc(\C=N/Nc2nc3N(C)C(=O)N(C)C(=O)c3n2Cc4ccccc4)ccc1O VLXQVCBCVOWXIY-CFRMEGHHSA-N 7-Benzyl-8-{N'-[1-(3-ethoxy-4-hydroxyphenyl)meth-(Z)-ylidene]hydrazino}-1,3-dimethylxanthine 1422362 N, Y 1.01 0.51 1.01 2 6.25153125 2 6.25153125 4.70254143200036 4.70254143200036 Yes 1.3293941883125 1.54898981799964 C42H46O20 COc1cc(\C=C\C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)\C=C\c4ccc(O)c(OC)c4)[C@@H]2OC(=O)\C=C\c5ccc(O)c(OC)c5)ccc1O QKDVORUGRIVQPJ-XHEFJOTBSA-N 3',4',6'-tri-Oferuloylsucrose 1422365 Y 1.01 1.01 1.01 1 8.0344644318665 1 8.0344644318665 6.70968182517333 6.70968182517333 Yes 1.19744343192592 1.32478260669317 C54H60O23 COc1cc(\C=C\C(=O)OC[C@H]2O[C@]3(COC(C)(C)O[C@H]4[C@H](O[C@@H]5COC(C)(C)O[C@H]5[C@@H]4O)O3)[C@@H](OC(=O)\C=C\c6ccc(OC(=O)C)c(OC)c6)[C@@H]2OC(=O)\C=C\c7ccc(OC(=O)C)c(OC)c7)ccc1OC(=O)C XNBJZTBTJKTONO-QYZURMRTSA-N 3',4',6'-tri-O-acetoxyferuloyl-2,1':4,6-di-O-isopropylidene sucrose 1422369 Y 1.01 1.01 1.01 2 6.68705600510752 2 6.68705600510752 5.35490571319747 5.35490571319747 Yes 1.24877194170327 1.33215029191005 C52H54O23 COc1cc(\C=C\C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(=O)\C=C\c4ccc(O)c(OC)c4)[C@H]3O)[C@@H](OC(=O)\C=C\c5ccc(O)c(OC)c5)[C@@H]2OC(=O)\C=C\c6ccc(O)c(OC)c6)ccc1O MKNHKJQVNAXYPG-SUXZLYDUSA-N 3,3',4',6'-tetra-O-feruloyl sucrose 1422370 Y 1.01 1.01 1.01 1 7.504 1 7.504 5.79921776727932 5.79921776727932 Yes 1.29396761789831 1.70478223272068 C48H54O20 COc1cc(\C=C\C(=O)OC[C@H]2O[C@]3(COC(C)(C)O[C@H]4[C@H](O[C@@H]5COC(C)(C)O[C@H]5[C@@H]4O)O3)[C@@H](OC(=O)\C=C\c6ccc(O)c(OC)c6)[C@@H]2OC(=O)\C=C\c7ccc(O)c(OC)c7)ccc1O ZXIGTPZUHOKUBA-KMDAKFONSA-N 3',4',6'-tri-O-feruloyl-2,1':4,6-di-O-isopropylidene sucrose 1422371 Y 1.01 1.01 1.01 1 7.77482142857144 1 7.77482142857144 4.79020932663218 4.79020932663218 Yes 1.62306506843984 2.98461210193926 C46H48O21 COc1cc(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](COC(=O)\C=C\c4ccc(OC(=O)C)cc4)[C@@H](O)[C@@H]3OC(=O)\C=C\c5ccc(OC(=O)C)cc5)[C@H](O)[C@@H](O)[C@@H]2O)ccc1OC(=O)C VIPIXLUHRGPWBE-UIOXCZHMSA-N 6-mono-O-acetoxyferuloyl-3',6'-di-O-acetoxycinnamoyl sucrose 1422372 Y 1.01 1.01 1.01 1 8.06060463169643 1 8.06060463169643 5.21338402963108 5.21338402963108 Yes 1.54613674839274 2.84722060206535 C58H58O25 COc1cc(\C=C\C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](COC(=O)\C=C\c4ccc(OC(=O)C)cc4)[C@@H](O)[C@@H]3OC(=O)\C=C\c5ccc(OC(=O)C)cc5)[C@H](O)[C@@H](OC(=O)\C=C\c6ccc(OC(=O)C)c(OC)c6)[C@@H]2O)ccc1OC(=O)C NKLYIVFJXWDNLK-JLQROSTCSA-N 3,6-di-O-acetoxyferuloyl-3',6'-di-O-acetoxycinnamoyl sucrose 1422961 N, Y 0.51 0.51 0.51 2 4.05302790178571 2 5.06558705357143 5.20041276256139 6.04 Yes 0.838673353240303 -0.97441294642857 C24H19N5O2S Nc1cc(NS(=O)(=O)c2ccccc2)cc(c1)c3cnc4[nH]cc(c5ccncc5)c4c3 SYKRQJDYTBBJQM-UHFFFAOYSA-N N-(3-Amino-5-(3-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-phenyl)benzenesulfonamide 1422962 N, Y 0.51 0.51 0.51 2 4.65837165178571 2 5.28374330357143 5.95393576650713 6.27125 Yes 0.842534311910932 -0.987506696428571 C25H21N5O2S Cc1ccc(cc1)S(=O)(=O)Nc2cc(N)cc(c2)c3cnc4[nH]cc(c5ccncc5)c4c3 IXTJRIUTADLVFY-UHFFFAOYSA-N N-(3-Amino-5-(3-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-phenyl)-4-methylbenzenesulfonamide 1422963 N, Y 0.51 0.51 0.51 2 4.83807477678571 2 5.64314955357143 6.30885133787331 6.63958333333333 Yes 0.84992525438164 -0.9964337797619 C24H17F2N5O2S Nc1cc(NS(=O)(=O)c2ccc(F)cc2F)cc(c1)c3cnc4[nH]cc(c5ccncc5)c4c3 MNRXZGDQXJKRRE-UHFFFAOYSA-N N-(3-Amino-5-(3-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-phenyl)-2,4-difluorobenzenesulfonamide 1422969 N, Y 0.237272727272727 0.600909090909091 0.191818181818182 22 5.82988767788405 22 5.82988767788405 6.72575975666832 6.72575975666832 Yes 7.35966148071575 0.866799869279296 -0.895872078784271 C50H72O23 CO[C@H]([C@@H](O)C(=O)C)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6 SIAGEHVRBMLBNH-OLROCMCMSA-N Demycarosyl-3D-beta-D-digitoxosylmithramycin SK 1422970 Y 1.01 1.01 1.01 3 5.54408125 3 5.54408125 6.93600566648476 6.93600566648476 Yes 6.52287874528034 0.799319019704579 -1.39192441648476 C44H60O20 CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)C(=O)C ZNBTVJLIFCKYHC-HKAGMCMASA-N (S)-1-((2S,3S)-3,7-bis((2S,4R,5R,6R)-4-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)-1-methoxybutane-2,3-dione 1422971 N, Y 0.394615384615385 0.702307692307692 0.317692307692308 13 6.47345610202456 13 6.47345610202455 6.81691943368691 6.81691943368691 Yes 7.31436052128033 0.949616049448219 -0.343463331662355 C50H70O23 CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)C(=O)C GDAUDIQPNMRFAU-HTBGTVDJSA-N (S)-1-((2S,3S)-7-((2S,4R,5R,6R)-4-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-3-((2S,4R,5R,6R)-4-((2S,4R,5R,6R)-4-((2S,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)-1-methoxybutane-2,3-dione 1423605 N, Y 0.0655555555555555 0.704444444444444 0.0377777777777778 36 4.63329108796296 36 5.13692708333333 4.83251006011728 4.44710919405902 No 1.15511602238053 0.689817889274313 C23H32N2O6 OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1 WLLOFQROROXOMO-GOSISDBHSA-N (4-{4-[(R)-(Tetrahydrofuran-3-yl)oxy]benzo[d]-isoxazol-3-yloxymethyl}piperidin-1-ylmethyl)-tetrahydropyran-4-ol, (R)-4-((4-((4-(tetrahydrofuran-3-yloxy)benzo[d]isoxazol-3-yloxy)methyl)piperidin-1-yl)methyl)tetrahydro-2H-pyran-4-ol 1423816 Y 0.343333333333333 1.01 1.01 3 5.08260416666667 3 5.08260416666667 4.4425925973018 4.4425925973018 Yes 6.53666666666667 1.14406262904989 0.640011569364867 C19H18O4 COc1ccc2\C(=C/c3ccc(OC)c(O)c3)\C(=O)CCc2c1 DQENZSYVOPXUNI-CXUHLZMHSA-N (E)-1-(3-Hydroxy-4-methoxybenzylidene)-6-methoxy-3,4-dihydronaphthalen-2(1H)-one 1423910 Y 1.01 1.01 0.676666666666667 3 5.51103125 3 5.51103125 5.5380106238065 5.5380106238065 Yes 0.995128327545902 -0.0269793738065003 C43H62N4O8 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]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCN6CCN(CC6)C(=O)c7cc(cc(c7)[N+](=O)[O-])[N+](=O)[O-] HFBBKPNBYSODBQ-OXSKOZMDSA-N (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2-(4-(3,5-dinitrobenzoyl)piperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 1423915 N, Y 1.01 0.41 0.81 5 5.5405625 5 5.5405625 6.00634641739319 6.00634641739319 Yes 0.922451373093571 -0.465783917393192 C45H66N2O4 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]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCN6CCN(CC6)C(=O)\C=C\c7ccccc7 CKEGLTUEUUJPIR-AAHFFTLCSA-N (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2-(4-cinnamoylpiperazin-1-yl)ethyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 1424093 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 6.25160625 3 6.25160625 6.52894612446616 6.52894612446616 Yes 0.95752149440675 -0.277339874466161 C30H21Cl3N10O6 ClC1=CN(Cc2cn(CCN3C(=O)C(=O)c4cc(Cl)ccc34)nn2)C(=O)N(Cc5cn(CCN6C(=O)C(=O)c7cc(Cl)ccc67)nn5)C1=O NDUNAKPGUZWLLF-UHFFFAOYSA-N 1,3-Bis-(1-ethyl-5-chloro-indole-2,3-dione-1H-[1,2,3]triazol-4-ylmethyl)-5-chloro-1H-pyrimidine-2,4-dione 1424333 N, Y 0.548461538461539 0.856153846153846 0.163846153846154 13 6.27489689818407 13 6.7336125 6.2834045302401 6.60022907130152 Yes 1.02020890900264 0.13338342869848 C55H61ClN10O12 Cl.CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(OC(=O)N6CCN(CC6)C(=O)c7ccc(COC(=O)N[C@@H](CCC(=O)N8CCN(CC8)c9cccc(NC%10=NCCCN%10)c9)C(=O)O)cc7)cc15)[C@@](O)(CC)C(=O)OC4 DXZRTHPAGCKCPT-MKWNYIIPSA-N ST7456CL1 1424334 N, Y 0.71 0.91 0.21 10 6.81679007377556 10 6.72053348214286 6.26538770087924 6.16101386530672 Yes 1.09081615933164 0.559519616836137 C53H56N10O12 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5cc(OC(=O)N6CCN(CC6)C(=O)c7ccc(COC(=O)N[C@@H](CCC(=O)N8CCN(CC8)c9cccc(NC%10=NCCCN%10)c9)C(=O)O)cc7)ccc5nc34)C2=O SXPOKSLVUGPVBG-HRROPSLYSA-N (2S)-2-({[(4-{[4-({[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}carbonyl)piperazin-1-yl]carbonyl}phenyl)methoxy]carbonyl}amino)-5-oxo-5-(4-{3-[(1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl}piperazin-1-yl)pentanoic acid 1424335 N, Y 0.71 0.91 0.21 10 7.18067702752976 10 6.91101934523809 6.44777167887143 6.35598368803663 Yes 1.08732490271272 0.555035657201464 C58H65N11O13 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N\OC(C)(C)C)c5cc(OC(=O)N6CCN(CC6)C(=O)c7ccc(COC(=O)N[C@@H](CCC(=O)N8CCN(CC8)c9cccc(NC%10=NCCCN%10)c9)C(=O)O)cc7)ccc5nc34)C2=O MJIZYHGNHUTXIR-WBRXUAKLSA-N (2S)-2-({[(4-{[4-({[(19S)-10-[(1E)-[(tert-butoxy)imino]methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}carbonyl)piperazin-1-yl]carbonyl}phenyl)methoxy]carbonyl}amino)-5-oxo-5-(4-{3-[(1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl}piperazin-1-yl)pentanoic acid 1424336 N, Y 0.71 0.91 0.21 10 7.17806300754677 10 6.91101934523809 6.472405053165 6.16007636530672 Yes 1.12190481666115 0.750942979931374 C56H63N11O12 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN(C)C)c(OC(=O)N6CCN(CC6)C(=O)c7ccc(COC(=O)N[C@@H](CCC(=O)N8CCN(CC8)c9cccc(NC%10=NCCCN%10)c9)C(=O)O)cc7)ccc5nc34)C2=O LTHXCHXVFSNDKJ-POOBUDHQSA-N (2S)-2-({[(4-{[4-({[(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy}carbonyl)piperazin-1-yl]carbonyl}phenyl)methoxy]carbonyl}amino)-5-oxo-5-(4-{3-[(1,4,5,6-tetrahydropyrimidin-2-yl)amino]phenyl}piperazin-1-yl)pentanoic acid 1424424 Y 0.61 1.01 1.01 5 7.59815119047619 5 5.82792857142857 6.87861957325359 6.87861957325359 Yes 8.18074166517531 0.847252636864748 -1.05069100182502 C24H28ClNO3 Cl.COc1ccc2c3C[C@H]4CCCCN4Cc3c5cc(OC)c(OC)cc5c2c1 PJOSNBIIQOVWGZ-XFULWGLBSA-N (-)-(R)-boehmeriasin A Hydrochloride 1424425 Y 0.676666666666667 1.01 1.01 3 6.83114329615946 3 6.06120982142857 6.29095158461607 6.29095158461607 Yes 0.963480602243179 -0.2297417631875 C24H28ClNO3 Cl.COc1ccc2c3C[C@@H]4CCCCN4Cc3c5cc(OC)c(OC)cc5c2c1 PJOSNBIIQOVWGZ-RSAXXLAASA-N (+)-(S)-boehmeriasin A Hydrochloride 1424908 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 7.5644284272079 3 6.89919089673913 6.06952319790363 6.06952319790363 Yes 1.13669404857404 0.8296676988355 C19H20BNO6 COc1cc(cc(OC)c1OC)\C(=C\c2ccc(OC)c(c2)B(O)O)\C#N MIRMOGAZIATGNV-VGOFMYFVSA-N (Z)-5-(2-cyano-2-(3,4,5-trimethoxyphenyl)vinyl)-2-methoxyphenylboronic acid 1425354 N, Y 0.0814285714285714 0.0814285714285714 0.0814285714285714 14 4.64456855867347 14 5.66487388392857 4.71382597959518 4.65572222190805 No 1.21675512711472 1.00915166202052 C24H29Cl2N3O4S Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 QVLZVRFIGXNZMN-UHFFFAOYSA-N 4-(3,4-dichlorophenoxy)-N-tosyl-1,4'-bipiperidine-1'-carboxamide 1425767 N, Y 1.01 0.676666666666667 0.787777777777778 9 5.69040625 9 5.56846875 5.68896640273283 5.72525930360917 Yes 0.972614244125095 -0.15679055360917 C51H49N5O11 CC[C@@](O)(C(=O)NC(C)C)C1=C(CO)C(=O)N2Cc3c(\C=N/c4ccc(N[C@H]5[C@H]6COC(=O)[C@@H]6[C@H](c7cc(OC)c(O)c(OC)c7)c8cc9OCOc9cc58)cc4)c%10ccccc%10nc3C2=C1 DRFDFFLUBPBFIQ-BCFMAQTISA-N (2S)-2-[12-[-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-isopropyl-butanamide 1425768 N, Y 1.01 0.898888888888889 0.787777777777778 9 5.893375 9 5.893375 5.55753501687013 5.55467435123319 Yes 1.06097578856114 0.338700648766809 C48H40N4O11 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(\C=N/c5ccccc5N[C@H]6[C@H]7COC(=O)[C@@H]7[C@H](c8cc(OC)c(O)c(OC)c8)c9cc%10OCOc%10cc69)c%11ccccc%11nc34)C2=O MUPKVSTUEPDRJK-SQXFMSHNSA-N (19S)-19-ethyl-19-hydroxy-10-[(Z)-N-(2-{[(10S,11S,15R,16R)-16-(4-hydroxy-3,5-dimethoxyphenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-10-yl]amino}phenyl)carboximidoyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione 1425769 N, Y 1.01 0.885 0.885 8 5.7056484375 8 5.56846875 5.81774326860734 5.90024940906043 Yes 0.943768367053951 -0.33178065906043 C51H49N5O11 CC[C@@](O)(C(=O)NC(C)C)C1=C(CO)C(=O)N2Cc3c(\C=N/c4ccccc4N[C@H]5[C@H]6COC(=O)[C@@H]6[C@H](c7cc(OC)c(O)c(OC)c7)c8cc9OCOc9cc58)c%10ccccc%10nc3C2=C1 SSOIHFWBHOIHDY-HZOXJTBRSA-N (2S)-2-[12-[-[2-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]iminomethyl]-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-N-isopropyl-butanamide 1425775 N, Y 0.26 0.26 0.26 4 5.27121216517857 4 5.35394211309524 5.22534990501179 5.22534990501179 Yes 1.02460930089296 0.128592208083446 C25H30F3NO6 CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(=O)C)c(c2)c3cccc(c3)C(F)(F)F)OC1(C)C KQQHONCNKVGSRS-WBADGQHESA-N N-(2-(5-(((2R,3R,4S,5R)-3,4-Dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-3'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)-ethyl)acetamide, N-(2-(5-((2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyltetrahydro-2H-pyran-2-yloxy)-3'-(trifluoromethyl)biphenyl-2-yl)ethyl)acetamide 1427211 Y 0.676666666666667 1.01 1.01 3 6.003765625 3 6.003765625 4.63402199621101 4.63402199621101 Yes 1.29558418797083 1.36974362878899 C32H49NO9 C\C=C(\C)/C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O DBUCFOVFALNEOO-HWBIYQLFSA-N CEVADINE, Cevadine CEVADINE 1428044 N, Y 0.373636363636364 0.191818181818182 0.282727272727273 11 6.65465672348485 11 6.595734375 4.81242252324466 4.81242252324466 Yes 5.46166666666667 1.37056427259695 1.78331185175534 C33H42N6O7 CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]4CCCN4C(=O)CNC1=O GADNXZSOSSYVIU-FWEHEUNISA-N Cherimolacyclopeptide E Cherimolacyclopeptide E 1428049 Y 0.51 1.01 0.51 2 6.47743005952382 2 6.47743005952382 3.23281513093614 3.23281513093614 Yes 2.00365000693625 3.24461492858768 C27H38N6O6 CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)CNC1=O HTHUXYGBMLPYNS-VMXMFDLUSA-N (3S,6S,12S,20aS)-6-benzyl-12-isobutyl-3-methyltetradecahydropyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecine-1,4,7,10,13,16-hexaone 1428224 N, Y 0.76 0.26 0.51 4 4.55161117097701 4 5.00002083333333 5.84559469564444 5.84559469564444 Yes 6.31333333333333 0.855348530588146 -0.84557386231111 C23H25NO4 COc1ccc2c3CN4CC[C@@H](O)[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1 SEZONGIKROPSNH-LEWJYISDSA-N (13R,13aS)-13-Hydroxyantofine 1428225 N, Y 0.76 0.26 0.51 4 5.02877991071429 4 5.08447321428572 5.29324884447207 5.29324884447207 Yes 5.04333333333333 0.960558130494019 -0.20877563018635 C24H25NO4 COC1=C[C@@H]2Cc3c(CN2C1)c4ccc(OC)cc4c5cc(OC)c(OC)cc35 REBHYHNVBBDCLC-CQSZACIVSA-N (S)-12-Methoxyantofine-12-ene 1428238 N, Y 0.76 0.76 0.51 4 5.56590401785714 4 4.93575 5.67158807413544 5.67158807413544 Yes 5.12333333333333 0.870258900237989 -0.73583807413544 C24H27NO5 COc1ccc2c3CN4C[C@@H](O)[C@H](O)C[C@@H]4Cc3c5cc(OC)c(OC)cc5c2c1 RDIAIABURLOZQQ-KGRLDLLASA-N (12R,13R,14aS)-12,13-Dihydroxycryptopleurine 1428240 N, Y 0.76 0.26 0.51 4 5.84355803571429 4 5.84355803571429 4.98127503566063 4.98127503566063 Yes 5.29333333333333 1.17310487653876 0.86228300005366 C25H29NO4 CO[C@H]1CCN2Cc3c(C[C@H]2C1)c4cc(OC)c(OC)cc4c5cc(OC)ccc35 COSZPIQUEIQJCE-WBVHZDCISA-N (13S,14aS)-13-Methoxycryptopleurine 1428409 N, Y 0.135 0.26 0.26 8 5.875875 8 5.875875 3.77867760809079 3.77867760809079 Yes 4 1.55500828846016 2.09719739190921 C23H20O7 CCC(C)C(=O)O[C@H]1[C@@H]2O[C@]2(C)C(=O)c3cc(O)c4c(C(=O)c5cccc(O)c45)c13 ILZBYZQNJIYYNP-TUWFYMLYSA-N Fluostatin J FLUOSTATIN J 1428626 N, Y 0.852881944444444 0.983958333333333 0.982222222222222 1152 6.88914562794521 1152 6.93306101190477 4.94795231425439 5.05122213811772 Yes 1.37255120094328 1.88183887378705 C22H24N4O4 C[C@@H](Nc1ccccc1C(=O)O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C IRTDIKMSKMREGO-OAHLLOKOSA-N (R)-2-(1-(7-methyl-2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl)ethylamino)benzoic acid, AZD-6482, AZD6482, WO2009093972 AZD-6482 1428668 Y 1.01 1.01 1.01 2 6.2845625 2 6.2845625 3.87035606056547 3.87035606056547 Yes 1.62376856331968 2.41420643943453 C35H49NO9 CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6C(=O)c7ccc(OC)cc7)OC YRECILNLFWZVRM-DOJSENTBSA-N Bulleyaconitine A BULLEYACONITINE A 1428902 N, Y 1.01 0.176666666666667 0.676666666666667 6 6.19775833333333 6 5.74486458333333 5.18724345224453 5.18724345224453 Yes 1.10749854642884 0.5576211310888 C27H30O10 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@](O)(c4cc5OCOc5cc24)C6(O)CCOCC6 BBZRCROHERZVQX-FYSJFMMDSA-N 7alpha-(4-Hydroxytetrahydropyran-4-yl)epipodophyllotoxin 1428904 N, Y 1.01 0.343333333333333 0.343333333333333 3 6.4320625 3 6.4320625 5.5039455460299 5.5039455460299 Yes 1.16862756838857 0.9281169539701 C23H22O7 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)C(=C)c4cc5OCOc5cc24 COGGKCPUEOMMFY-IPHXSNPTSA-N 7-Methylidenedeoxypodophyllotoxin 1428906 N, Y 0.867142857142857 0.581428571428571 0.581428571428571 7 5.94316879251701 7 5.18904389880952 5.57788795871028 5.57788795871028 Yes 0.93028829858557 -0.388844059900755 C25H28O7 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](C(C)C)c4cc5OCOc5cc24 OMLADTGVQGTQEV-OVSDDOEQSA-N 7alpha-Isopropyldeoxypodophyllotoxin 1428911 N, Y 1.01 0.676666666666667 0.343333333333333 3 5.6194375 3 5.6194375 4.50988111875514 4.50988111875514 Yes 1.24602785573007 1.10955638124486 C26H30O9 CCC[C@@H](O)[C@]1(O)[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc5OCOc5cc14 KZYBOLJNLFHBSP-OKAFBXPXSA-N 7alpha-[(1R)-1-Hydroxybutyl]epipodophyllotoxin 1428916 Y 1.01 1.01 0.343333333333333 3 5.0473125 3 5.0473125 4.95921397503866 4.95921397503866 Yes 1.01776461459513 0.0880985249613406 C27H32O9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@](O)(c4cc5OCOc5cc24)[C@@](C)(O)C(C)C WZPJHRICCPMGQU-GQTIXGSRSA-N 7alpha-[(2S)-2-Hydroxy-3-methylbut-2-yl]epipodophyllotoxin 1428917 N, Y 1.01 0.676666666666667 0.343333333333333 3 6.36847544642857 3 6.36847544642857 5.32165784772531 5.32165784772531 Yes 1.19670892580039 1.04681759870326 C32H34O11 COc1ccc(cc1OC)[C@@](C)(O)[C@]2(O)[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25 ZQTQGFLZJSEUJI-NMXLLAFYSA-N 7alpha-[(1R)-1-Hydroxy-1-(3,4-dimethoxyphenyl)ethyl]-epipodophyllotoxin 1428921 Y 1.01 1.01 0.61 5 5.73115089285714 5 5.73115089285715 6.44368485444345 6.44368485444345 Yes 0.889421351651772 -0.712533961586304 C26H28O9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@](O)(c4cc5OCOc5cc24)C6(O)CCC6 DGPLODSYUUCVHX-VWXOGXHKSA-N 7alpha-(1-Hydroxycyclobutyl)epipodophyllotoxin 1428924 Y 1.01 1.01 0.343333333333333 3 7.52971875 3 7.52971875 4.55054924468923 4.55054924468923 Yes 1.65468349975284 2.97916950531077 C28H32O9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@](O)(c4cc5OCOc5cc24)C6(O)CCCCC6 XUSNZMWIHIUYAB-CKXGOFNASA-N 7beta-(1-Hydroxycyclohexyl)podophyllotoxin 1431286 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 4.96880491071429 3 4.96880491071429 5.53476939904048 5.53476939904048 Yes 5.47788355735035 0.897743799692123 -0.565964488326192 C19H16ClN3O CN1C2N(CCc3c2[nH]c4ccccc34)C(=O)c5c(Cl)cccc15 WTMFHRNUWGPWKP-UHFFFAOYSA-N 4-Chloroevodiamine 1431971 Y 0.21 1.01 0.21 10 6.50503125 10 6.50503125 3.78867473331828 3.78867473331828 Yes 1.71696746432033 2.71635651668172 C40H46ClNO9 C[C@H]1\C=C\C=C/C=C(/C)\C(=O)NC2=C(Cl)C(=O)c3c(cc(C)c(O)c3C(=O)\C(=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(/C)\C(=O)C[C@@H]1O)\C)C2=O AXEGRHYJHHPVDH-UMKVKWLOSA-N Naphthomycin A NAPHTHOMYCIN A 1438073 Y 0.81 1.01 0.41 5 5.44595982142858 5 5.44595982142858 3.29636994772001 3.29636994772001 Yes 5 1.65210820017194 2.14958987370857 C30H46O12 C\C(=C/C(=O)O[C@@H]1C[C@](C)(O)[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@H]12)\C=C\[C@@]4(O)C(C)(C)CCC[C@@]4(C)O CTOKILLOAVOZDX-OMBFFZQPSA-N Rehmaglutoside F REHMAGLUTOSIDE F 1438582 N, Y 0.898888888888889 0.898888888888889 0.787777777777778 9 5.8998251984127 9 5.2240625 5.9449637537259 5.44400723082485 Yes 0.959598743811454 -0.21994473082485 C24H19N3O6 COc1cc2C3=C(N(CCCn4ccnc4)C(=O)c2cc1O)c5cc6OCOc6cc5C3=O RFRQXMPMSQOGQU-UHFFFAOYSA-N 5,6-Dihydro-3-hydroxy-6-3-(1H-imidazol-1-yl)propyl)-2-methoxy-8,9-methylenedioxy-5,11-dioxo-11H-indeno[1,2-c]-isoquinoline 1439803 N, Y 0.21 0.21 0.21 5 5.57153125 5 5.57153125 3.75890900123607 3.75890900123607 Yes 1.48222030598982 1.81262224876393 C28H35F3N4O5 NCCCNCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.OC(=O)C(F)(F)F JRGVVXUKAMVERX-UHFFFAOYSA-N 2-(4-((3-(3-(3-aminopropylamino)propylamino)propylamino)methyl)phenoxy)naphthalene-1,4-dione tetrakis(trifluoroacetate salt) 1440072 N, Y 0.100909090909091 0.373636363636364 0.191818181818182 11 6.14987840909091 11 6.43657916666667 4.43657679797424 3.8613327116789 Yes 1.66693202769053 2.57524645498777 C25H26ClN3O5 C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 TWYJYZNEFGIPER-APWZRJJASA-N 2-(3-Chlorophenoxy)-4-((R)-1-((S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl)ethyl)benzoic Acid 1440076 N, Y 0.0869230769230769 0.779230769230769 0.163846153846154 13 4.41811167582418 13 5.73592872023811 4.82713027374267 4.29301294901808 Yes 1.33610794757795 1.44291577122003 C27H30ClN3O5 CCC[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 OTDSFZWENWUAKU-NZQKXSOJSA-N 2-(3-Chlorophenoxy)-4-((R)-1-((S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1-(2H)-yl)piperidin-1-yl)butyl)benzoic Acid, 2-(3-chlorophenoxy)-4-((R)-1-((S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl)butyl)benzoic acid 1440080 N, Y 0.0745161290322581 0.622903225806452 0.106774193548387 31 5.04982661290323 31 6.495890625 4.96677334474662 4.92979564266206 Yes 1.31767949340234 1.56609498233794 C29H34BrN3O5 CC1=CN([C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=O SXYGLXXKMZTVNB-XUZZJYLKSA-N 2-(3-bromophenoxy)-4-((R)-3,3-dimethyl-1-((S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl)butyl)benzoic acid 1440082 N, Y 0.121111111111111 0.343333333333333 0.121111111111111 9 4.78527083333333 9 5.97221875 4.94334314916928 4.77293100458869 Yes 1.25126861131207 1.19928774541131 C30H36ClN3O5 CCC(C)(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 OOIGDEFCNHECCO-WIOPSUGQSA-N 2-(3-Chlorophenoxy)-4-((R)-3,3-dimethyl-1-((S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl)pentyl)benzoic Acid 1440138 N, Y 0.385 0.51 0.26 8 6.65790848214286 8 6.59684970238095 7.89853886687828 7.89853886687828 Yes 8.48333333333333 0.835198739104035 -1.30168916449733 C28H28BrFN2O5 COc1cc(OC)c2c(O[C@]3([C@@H](C[C@H](NC(=O)N(C)C)[C@@]23O)c4cccc(F)c4)c5ccc(Br)cc5)c1 OVRULAZYKWOSAQ-TXSIRGRGSA-N 3-((1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-1-yl)-1,1-dimethylurea 1440139 N, Y 1.01 0.343333333333333 0.343333333333333 3 7.236375 3 7.236375 6.02649263244282 6.02649263244282 Yes 8.56666666666667 1.20076061506222 1.20988236755718 C26H24BrFN2O5 COc1cc(OC)c2c(O[C@]3([C@@H](C[C@H](NC(=O)N)[C@@]23O)c4cccc(F)c4)c5ccc(Br)cc5)c1 COXCUSIMDYWIIS-NQCABUFKSA-N 1-((1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-1-yl)urea 1440144 N, Y 0.51 0.676666666666667 0.343333333333333 6 5.86633333333335 6 6.53300000000001 6.2134380789032 6.2134380789032 Yes 8.11 1.05143077263163 0.31956192109681 C25H22BrFO5 COc1cc(OC)c2c(O[C@]3([C@@H](C[C@@H](O)[C@@]23O)c4cccc(F)c4)c5ccc(Br)cc5)c1 VWPLYEVQLNIMMY-MCWSDJLFSA-N (1R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-6,8-dimethoxy-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-1,8b-diol 1440145 N, Y 0.31 0.31 0.21 10 4.90366160714286 10 5.01450714285714 6.2580863684455 6.2580863684455 Yes 7.35333333333333 0.801284425881572 -1.24357922558836 C26H25FO6 COc1ccc(cc1)[C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)C[C@H]3c5cccc(F)c5 SQNLQACXYWTCEJ-HCBGRYSISA-N (1R,3S,3aR,8bS)-3-(3-fluorophenyl)-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-1,8b-diol 1440146 N, Y 0.76 0.26 0.51 4 4.95361383928572 4 5.58615848214286 5.42545440841739 5.42545440841739 Yes 7.99333333333333 1.02962038967209 0.16070407372547 C28H27FO8 COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c4cccc(F)c4)c5ccc(OC)cc5 NVJSPTAXTUVSDN-GWNOIRNCSA-N (1R,2R,3S,3aR,8bS)-methyl 3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate 1440147 N, Y 0.61 0.81 0.41 5 6.18996875 5 5.58996875 6.28703121476305 6.28703121476305 Yes 8.55333333333333 0.889126927964629 -0.69706246476305 C27H24BrFO7 COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@]2([C@@H]1c4cccc(F)c4)c5ccc(Br)cc5 KGXOTVXGDNHVSY-PXIJUOARSA-N (1R,2R,3S,3aR,8bS)-methyl 3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate 1440149 N, Y 0.51 0.676666666666667 0.343333333333333 6 4.92502604166667 6 6.472390625 5.60116071509521 5.60116071509521 Yes 8.89666666666667 1.15554452982519 0.87122990990479 C26H23BrFNO6 COc1cc(OC)c2c(O[C@]3([C@@H]([C@H]([C@@H](O)[C@@]23O)C(=O)N)c4cccc(F)c4)c5ccc(Br)cc5)c1 NQTLNWZYQVTYSQ-VRFYTPIESA-N (1R,2R,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-1,8b-dihydroxy-6,8-dimethoxy-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide 1440215 N, Y 0.21 0.21 0.21 5 3.66419615631503 5 6.74313020833333 4.88488605766179 4.88488605766179 Yes 4.6175 1.38040685672841 1.85824415067154 C27H29NO5SSe CC1=C(SCCC(=O)OC(C[Se]c2ccccc2)C(=O)NC(C)(C)C)C(=O)c3ccccc3C1=O LFLSHSAKHAPHLP-UHFFFAOYSA-N 1-(tert-butylamino)-1-oxo-3-(phenylselanyl)propan-2-yl 3-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-ylthio)propanoate 1440216 N, Y 0.21 0.21 0.21 5 3.84609186133591 5 6.74313020833333 4.90033605624105 4.90033605624105 Yes 4.41 1.37605464828179 1.84279415209228 C36H37NO7SSe CC1=C(SCCC(=O)OC(C[Se]c2ccccc2)C(=O)NCCCCCC(=O)OCc3ccccc3)C(=O)c4ccccc4C1=O KBJOBLHBSNOTGT-UHFFFAOYSA-N 1-(Benzylhexanoatecarbamoyl)-2-(phenylselanyl)ethyl-3-(1,4-dihydro-2-methyl-1,4-dioxonaphthalen-3-ylthio)propanoate 1440218 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 3.62007827706082 6 6.74313020833333 4.80016572290235 4.80016572290235 Yes 4.3725 1.40477029285901 1.94296448543098 C37H39NO7SSe CC1=C(SCCC(=O)OC(CC[Se]c2ccccc2)C(=O)NCCCCCC(=O)OCc3ccccc3)C(=O)c4ccccc4C1=O QVFWLYIXAKZULA-UHFFFAOYSA-N 1-(Benzylhexanoatecarbamoyl)-3-(phenylselanyl)propyl-3-(1,4-dihydro-2-methyl-1,4-dioxonaphthalen-3-ylthio)propanoate 1440219 N, Y 0.0933333333333333 0.176666666666667 0.0933333333333333 12 4.40911652864908 12 5.08880686728395 4.97320608576432 4.97320608576432 Yes 5.1675 1.02324471970919 0.115600781519632 C41H39NO9SSe CC1=C(SCCC(=O)OC(C[Se]C2=C(C)C(=O)c3ccccc3C2=O)C(=O)NCCCCCC(=O)OCc4ccccc4)C(=O)c5ccccc5C1=O UOKDORWDDUKASW-UHFFFAOYSA-N 1-(Benzylhexanoatecarbamoyl)-2-(1,4-dihydro-2-methyl-1,4-dioxonaphthalen-3-ylselanyl)ethyl3-(1,4-dihydro-2-methyl-1,4-dioxonaphthalen-3-ylthio)propanoate 1440220 N, Y 0.438571428571429 0.224285714285714 0.0814285714285714 14 4.42876042910706 14 5.08880686728395 4.95892043813097 4.95892043813097 Yes 5.51 1.02619248095901 0.129886429152982 C26H34N2O8Se CC1=C([Se]CC(OC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)C(=O)c2ccccc2C1=O MFJNUNUJMFUVRP-QNSVNVJESA-N tert-Butyl(R)-1-((1-(tert-butylcarbamoyl)-2-(1,4-dihydro-2-methyl-1,4-dioxonaphthalen-3-ylselanyl)ethoxy)carbonyl)-2-hydroxyethylcarbamate 1440221 N, Y 0.61 0.21 0.11 10 5.00266918946679 10 5.31185844907407 5.11854224267745 5.11854224267745 Yes 5.555 1.03776782474994 0.19331620639662 C30H42N2O7S2Se CC1=C([Se]CC(OC(=O)[C@@H](CSSC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C)C(=O)c2ccccc2C1=O APYDHYPYYCTZEQ-VQCQRNETSA-N (2S)-1-(tert-butylamino)-3-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-ylselanyl)-1-oxopropan-2-yl 2-(tert-butoxycarbonylamino)-3-(tert-butyldisulfanyl)propanoate 1440222 N, Y 0.21 0.21 0.21 5 3.9036993159427 5 6.74313020833333 4.61621096138345 4.61621096138345 Yes 5.115 1.46075001007156 2.12691924694988 C35H42N2O10Se CC1=C([Se]CC(OC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)NCCCCCC(=O)OCc2ccccc2)C(=O)c3ccccc3C1=O SEGPBBMHGDTGMN-AVJYQCBHSA-N tert-Butyl(R)-1-((1-(benzylhexanoatecarbamoyl)-2-(1,4-dihydro-2-methyl-1,4-dioxonaphthalen-3-ylselanyl)ethoxy)carbonyl)-2-hydroxyethylcarbamate 1440240 N, Y 0.21 0.26 0.16 20 5.88952019766901 20 6.79835 4.62702908805258 4.72076651985758 Yes 1.4400945209646 2.07758348014242 C49H94N16O9 CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N ZOSNPKYKQJPYEO-FDISYFBBSA-N (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-amino-N-[(1S)-1-carbamoyl-4-guanidino-butyl]hexanamide, (6S,9S,12S,15S,18S,21S,24S,27S)-1-amino-9-(4-aminobutyl)-15-(3-guanidinopropyl)-1-imino-18,21,24,27-tetraisobutyl-12-isopropyl-8,11,14,17,20,23,26,29-octaoxo-2,7,10,13,16,19,22,25,28-nonaazatriacontane-6-carboxamide 1440476 N, Y 0.121111111111111 0.343333333333333 0.121111111111111 9 5.90460486111111 9 6.1002515625 4.37651245806533 4.34880743670392 Yes 1.40274124602849 1.75144412579608 C25H24F3N3O5 CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(c4)C(F)(F)F)c3)C2)C(=O)NC1=O SLYIQORXPGMWOF-SFHVURJKSA-N (S)-4-((3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl)methyl)-2-(3-(trifluoromethyl)phenoxy)benzoic acid 1440521 N, Y 0.61 0.81 0.41 5 5.12233571428572 5 5.67267410714286 7.18288097640263 7.18288097640263 Yes 8.55 0.789749144636931 -1.51020686925977 C26H23BrFNO5 COc1cc(OC)c2c(O[C@]3([C@@H](C[C@H](NC=O)[C@@]23O)c4cccc(F)c4)c5ccc(Br)cc5)c1 LKNUGCKHKNWAFN-JWWGNVLFSA-N N-((1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-1-yl)formamide 1440522 N, Y 0.51 0.843333333333333 0.343333333333333 6 4.92810416666668 6 5.26143750000001 6.57976895337103 6.57976895337103 Yes 8.06666666666667 0.799638640397001 -1.31833145337102 C27H25BrFNO5 COc1cc(OC)c2c(O[C@]3([C@@H](C[C@H](NC(=O)C)[C@@]23O)c4cccc(F)c4)c5ccc(Br)cc5)c1 FUVHOVJEMAVOPK-QYNQJEERSA-N N-((1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-1-yl)acetamide 1440525 N, Y 0.51 0.51 0.343333333333333 6 4.66069791666667 6 5.52840625 6.78607795341958 6.78607795341958 Yes 8.28666666666667 0.814668839342492 -1.25767170341958 C29H30BrFN2O5 COc1cc(OC)c2c(O[C@]3([C@@H](C[C@H](NC(=O)CN(C)C)[C@@]23O)c4cccc(F)c4)c5ccc(Br)cc5)c1 LRTOWHTXLPLLQA-PMUGKQPMSA-N N-((1S,3S,3aR,8bS)-3a-(4-bromophenyl)-3-(3-fluorophenyl)-8b-hydroxy-6,8-dimethoxy-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-1-yl)-2-(dimethylamino)acetamide 1440643 N, Y 0.21 0.41 0.21 15 5.77399548446076 15 6.02919375 4.39617916890982 4.34015962531369 Yes 3.89838504666383 1.38916405627921 1.68903412468631 C49H94N16O9 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N ZOSNPKYKQJPYEO-OZKMNFSDSA-N (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-amino-N-[(1S)-1-carbamoyl-4-guanidino-butyl]hexanamide, (6S,9S,12S,15S,18S,21S,24S,27R)-1-amino-9-(4-aminobutyl)-15-(3-guanidinopropyl)-1-imino-18,21,24,27-tetraisobutyl-12-isopropyl-8,11,14,17,20,23,26,29-octaoxo-2,7,10,13,16,19,22,25,28-nonaazatriacontane-6-carboxamide 1440729 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 7.86221874999999 3 7.86221874999998 7.44123420242042 7.44123420242042 Yes 1.0565745595593 0.420984547579563 C47H60N4O10 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(OC)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 GLIYNVWHOWHNOU-NEJRMLFWSA-N 10'-Methoxyvinblastine 1440730 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.64438541666667 3 5.64438541666667 4.20244214454213 4.20244214454213 Yes 1.34312031493336 1.44194327212454 C46H55IN4O8 CCC1=C[C@H]2CN(CCc3c([nH]c4c(I)cccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 MCILZGJGLFRYOH-AGJHSZMPSA-N 12'-Iodoanhydrovinblastine 1440731 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.52735416666667 3 5.52735416666667 5.76106873805622 5.76106873805622 Yes 0.959432080744726 -0.233714571389551 C46H55BrN4O8 CCC1=C[C@H]2CN(CCc3c([nH]c4c(Br)cccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 GXGZGUQURJJKLJ-AGJHSZMPSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15S)-9-bromo-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 1440733 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.64438541666667 3 5.64438541666667 5.01386253395247 5.01386253395247 Yes 1.12575591740788 0.6305228827142 C46H55FN4O8 CCC1=C[C@H]2CN(CCc3c([nH]c4c(F)cccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 PMPBXBUAFBJPPJ-AGJHSZMPSA-N 12'-Fluoroanhydrovinblastine 1440734 Y 0.676666666666667 1.01 0.676666666666667 3 6.16207291666667 3 6.16207291666667 6.20909586367922 6.20909586367922 Yes 0.992426764210935 -0.0470229470125503 C46H57IN4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4c(I)cccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 QDNNIDFXSSXFPU-BUCYGOEWSA-N 12'-Iodovinblastine 1440735 Y 0.676666666666667 1.01 0.676666666666667 3 6.16207291666667 3 6.16207291666667 6.92746264449766 6.92746264449766 Yes 0.889513698289095 -0.76538972783099 C46H57BrN4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4c(Br)cccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 JZAMOHWJXUFOJJ-BUCYGOEWSA-N 12'-Bromovinblastine 1440736 Y 0.676666666666667 1.01 0.676666666666667 3 6.16207291666667 3 6.16207291666667 7.24618007274295 7.24618007274295 Yes 0.850389150532674 -1.08410715607628 C46H57ClN4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4c(Cl)cccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 AFPUGZPHQYORCL-BUCYGOEWSA-N 12'-Chlorovinblastine 1440737 Y 0.676666666666667 1.01 0.676666666666667 3 6.27910416666667 3 6.27910416666667 6.52039753472858 6.52039753472858 Yes 0.962994071024543 -0.24129336806191 C46H57FN4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4c(F)cccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 JNHQJWZYKKZAFT-BUCYGOEWSA-N 12'-Fluorovinblastine 1440738 Y 0.51 1.01 1.01 2 6.0115 2 6.0115 7.27409622971351 7.27409622971351 Yes 0.826425690581875 -1.26259622971351 C46H55FN4O10 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 IBZBZMSKIKKFRY-BUCYGOEWSA-N 10'-Fluorovincristine 1440739 Y 0.676666666666667 1.01 0.676666666666667 3 6.50069791666667 3 6.50069791666667 4.24970805011036 4.24970805011036 Yes 1.52968106044316 2.25098986655631 C47H55N5O8 CCC1=C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C#N)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 OUVKZYLSMHDYMR-YXRHGRAISA-N 10'-Cyanoanhydrovinblastine 1440740 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.52735416666667 3 5.52735416666667 4.43583333333333 4.43583333333333 Yes 1.24606894608304 1.09152083333334 C46H55IN4O8 CCC1=C[C@H]2CN(CCc3c([nH]c4ccc(I)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 AUXTVTYUZQXECF-AGJHSZMPSA-N 10'-Iodoanhydrovinblastine 1440742 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.64438541666667 3 5.64438541666667 4.41977485787847 4.41977485787847 Yes 1.27707532581785 1.2246105587882 C46H55ClN4O8 CCC1=C[C@H]2CN(CCc3c([nH]c4ccc(Cl)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 RZUNQYVVHQEDEQ-AGJHSZMPSA-N 10'-Chloroanhydrovinblastine 1440743 Y 0.676666666666667 1.01 0.676666666666667 3 5.64438541666667 3 5.64438541666667 5.21463846097859 5.21463846097859 Yes 1.08241164922629 0.42974695568808 C46H55FN4O8 CCC1=C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 IENQGDZVEMPBEM-AGJHSZMPSA-N 10'-Fluoroanhydrovinblastine 494651 Y 0.676666666666667 1.01 0.676666666666667 3 5.70142559523809 3 5.70142559523809 4.32444082026664 4.32444082026664 Yes 1.31841915109999 1.37698477497145 C46H56N4O8 CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 FFRFGVHNKJYNOV-DOVUUNBWSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12- ethyl-4-[(13S,15S)-17-ethyl-13-(methoxycarbonyl)- 1,11- diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca- 4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8- methyl-8,16- diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca- 2,4,6,13-tetraene-10-carboxylate 1440744 Y 0.676666666666667 1.01 0.676666666666667 3 5.64438541666667 3 5.64438541666667 5.25715587085938 5.25715587085938 Yes 1.07365761170478 0.38722954580729 C47H58N4O8S CCC1=C[C@H]2CN(CCc3c([nH]c4ccc(SC)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 WKANPPBDLWPLGV-GBZQTZFASA-N 10'-Thiomethylanhydrovinblastine 1440745 Y 0.676666666666667 1.01 0.676666666666667 3 5.53900595238096 3 5.53900595238096 3.82638929316719 3.82638929316719 Yes 1.44758035003704 1.71261665921377 C47H58N4O8 CCC1=C[C@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 VCPHEFDUFVYSGM-YXRHGRAISA-N 10'-Methylanhydrovinblastine 1440746 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 6.98588541666667 3 6.98588541666667 5.76386253395247 5.76386253395247 Yes 1.21201457798755 1.2220228827142 C47H58N4O9 CCC1=C[C@H]2CN(CCc3c([nH]c4ccc(OC)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 YDXCAODNVBFDKX-GBZQTZFASA-N 10'-Methoxyanhydrovinblastine 1440747 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.30576041666667 3 5.30576041666667 4.49192622365321 4.49192622365321 Yes 1.18117710587677 0.81383419301346 C46H56N4O9 CCC1=C[C@H]2CN(CCc3c([nH]c4ccc(O)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 HMWKIBTUCVHUOZ-AGJHSZMPSA-N 10'-Hydroxyanhydrovinblastine 1440748 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.32059375 3 6.32059375 7.44123420242042 7.44123420242042 Yes 0.849401265712628 -1.12064045242042 C47H57N5O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(cc34)C#N)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 OAKIEYJTAYGLKJ-VJPKGXBBSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-4-[(13S,15S,17S)-7-cyano-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 1440749 Y 0.676666666666667 1.01 0.676666666666667 3 6.16207291666667 3 6.16207291666667 6.30104390769904 6.30104390769904 Yes 0.977944767078584 -0.13897099103237 C46H57IN4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(I)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 MKZHLEYNXSHWLF-BUCYGOEWSA-N 10'-Iodovinblastine 1440750 Y 0.676666666666667 1.01 0.676666666666667 3 6.52217013888889 3 6.52217013888889 7.07001090173226 7.07001090173226 Yes 0.922512034216363 -0.547840762843371 C46H57BrN4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(Br)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 LAHPBLOSRDDVCH-BUCYGOEWSA-N 10'-Bromovinblastine 1440751 Y 0.676666666666667 1.01 0.676666666666667 3 6.52217013888889 3 6.52217013888889 6.8983448440905 6.8983448440905 Yes 0.945468845976312 -0.376174705201611 C46H57ClN4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(Cl)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 JIJFCPCCKAQGRM-BUCYGOEWSA-N 10'-Chlorovinblastine 1440752 N, Y 0.843333333333333 0.843333333333333 0.343333333333333 6 6.42754513888889 6 6.42754513888889 5.61357864844153 5.61357864844153 Yes 8.1 1.1449995700467 0.813966490447361 C46H57FN4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(F)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 JQDGXTXFHANTTF-BUCYGOEWSA-N 10'-Fluorovinblastine, methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-7-fluoro-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate 1440753 Y 0.676666666666667 1.01 0.676666666666667 3 5.2740625 3 5.2740625 6.96350417728631 6.96350417728631 Yes 0.757386276467391 -1.68944167728631 C47H60N4O9S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SC)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 JICBRHIOKVTMPJ-NEJRMLFWSA-N 10'-Thiomethylvinblastine 1440754 Y 0.676666666666667 1.01 0.676666666666667 3 5.96202430555556 3 5.96202430555556 7.08941801418539 7.08941801418539 Yes 0.840975139796524 -1.12739370862983 C47H60N4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 AZWFJGLXHKHBHG-VJPKGXBBSA-N 10'-Methylvinblastine 1441498 N, Y 0.867142857142857 0.295714285714286 0.581428571428571 7 5.44571875 7 5.44234375 4.43113074834159 4.43113074834159 Yes 1.2282065366807 1.01121300165841 C25H31NO6 CCCN1CC(O)c2c(C1)c3cc(OC)c(OC)cc3c4c(OC)c(OC)c(OC)cc24 YQAXKYBPGHUTRM-UHFFFAOYSA-N 6,7,8,10,11-Pentamethoxy-2-propyl-1,2,3,4-tetrahydrodibenzo-[f,h]isoquinolin-4-ol 1441507 N, Y 0.641578947368421 0.378421052631579 0.220526315789474 19 6.83445089285715 19 6.83445089285715 5.25362663236047 5.25362663236047 Yes 1.30090152405566 1.58082426049668 C24H29NO4 COc1cc2c3CCN(Cc3c4cc(OC)c(OC)cc4c2cc1OC)C(C)C YIPIINKKAYVXRA-UHFFFAOYSA-N 2-Isopropyl-6,7,10,11-tetramethoxy-1,2,3,4-tetrahydrodibenzo-[f,h]isoquinoline 1441515 Y 0.867142857142857 1.01 0.581428571428571 7 6.30476049107143 7 5.4498546875 4.88177527443292 4.88177527443292 Yes 1.11636738299738 0.56807941306708 C24H29NO5 COc1cc2c3CCN(CCCO)Cc3c4cc(OC)c(OC)cc4c2cc1OC RTXHENGCAFMDKC-UHFFFAOYSA-N 3-(6,7,10,11-Tetramethoxy-3,4-dihydrodibenzo[f,h]isoquinolin-2(1H)-yl)propan-1-ol 1441516 Y 0.867142857142857 1.01 0.581428571428571 7 5.85352551020408 7 5.18221875 4.18350274006206 4.18350274006206 Yes 1.23872722739585 0.998716009937939 C24H30N2O4 COc1cc2c3CCN(CCCN)Cc3c4cc(OC)c(OC)cc4c2cc1OC MKOZUXVKCQWOTG-UHFFFAOYSA-N 3-(6,7,10,11-Tetramethoxy-3,4-dihydrodibenzo[f,h]isoquinolin-2(1H)-yl)propanamine 1441825 Y 0.61 1.01 0.81 5 5.24297648809524 5 5.1245974702381 5.14352295688673 5.14352295688673 Yes 7.37333333333333 0.996320520622292 -0.0189254866486346 C28H31NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NCc4ccc(OC)cc4 ZJGLXFLBTQFCJO-QFIPXVFZSA-N (S)-1,2,3,10-Tetramethoxy-7-(4-methoxy-benzylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one 1443204 N, Y 0.51 0.51 0.51 2 5.38102901785714 2 5.87187053571429 4.33453291783292 3.63621556428891 Yes 1.61483015291547 2.23565497142538 C30H44O5 C[C@H](CC\C=C(/C)\C(=O)O)[C@H]1CC[C@@]2(C)C3=C([C@H](O)C[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O SAZFHNNKAYSDKP-MTDMGVMMSA-N 11alpha-hydroxy-3,7-dioxo-5alpha-lanosta-8,24(E)-dien-26-oic acid, 11alpha-hydroxy-3,7-dioxolanost-8,24(E)-dien-26-oic acid 1443210 Y 1.01 1.01 1.01 1 8.32107589285714 1 8.32107589285714 3.95771533633817 3.95771533633817 Yes 2.10249479452358 4.36336055651897 C30H38O7 CC(CC(=O)\C=C(/C)\[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC3=O)C(=O)O QXLYRDZEWGVGFS-RUFHFYFVSA-N (E)-2-methyl-4-oxo-6-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-enoic acid, ganoderenic acid F GANODERENICACID F 1443568 Y 1.01 1.01 0.76 4 4.315359375 4 5.2614375 6.08831049562797 6.08831049562797 Yes 0.864186789385701 -0.826872995627969 C33H51NO5 C[C@H](NC(=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)[C@@H]2C1)C(=O)O CFQZRHIRZLFMGZ-UMBQQECESA-N (S)-2-((2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxamido)propanoic acid 1443768 N, Y 0.224285714285714 0.51 0.224285714285714 14 4.82733705357143 14 5.26805208333333 4.64609205778015 4.19669720495646 Yes 1.25528524600525 1.07135487837687 C25H12Br6O7 COC(=O)C1=C(C(=O)OC1=C(c2cc(Br)c(O)c(Br)c2)c3cc(Br)c(O)c(Br)c3)c4cc(Br)c(O)c(Br)c4 BREHBFOCEMKNAS-UHFFFAOYSA-N Cadiolide I, cadiolide I CADIOLIDE I 1444183 N, Y 0.26 0.76 0.26 4 5.5975328125 4 5.66118958333333 5.44559990634902 5.31953727131218 Yes 1.06422594571593 0.341652312021153 C68H94F3N13O14 CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)CCc3cn(C[C@H]4CC[C@H]5CC[C@H](N5C(=O)[C@H]4NC(=O)[C@H](CC)NC)C(=O)NC(c6ccccc6)c7ccccc7)nn3)c8ccccc8.OC(=O)C(F)(F)F JIOIHCZUDRQKGH-WJYXODOSSA-N (3S,6S,7R)-N-benzhydryl-7-((4-((3S)-1-((3S,6S,7S)-7-(hydroxymethyl)-6-((R)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepin-3-yl)-1,4,18-trioxo-3-phenyl-8,11,14-trioxa-2,5,17-triazaicosan-20-yl)-1H-1,2,3-triazol-1-yl)methyl)-6-((R)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide di-2,2,2-trifluoroacetate 1444184 N, Y 0.26 0.51 0.26 4 5.49164620004252 4 5.66118958333333 5.41566582770535 5.18729240334668 Yes 1.09135732924578 0.473897179986653 C67H94F3N11O16 CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(=O)NC[C@H]3CC[C@H]4CC[C@H](N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)C(=O)NC(c5ccccc5)c6ccccc6)c7ccccc7.OC(=O)C(F)(F)F RCGXTSRHVHIRFJ-UNOGCABXSA-N (3S,6S,7R)-N-benzhydryl-7-((3S)-1-((3S,6S,7S)-7-(hydroxymethyl)-6-((R)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepin-3-yl)-1,4,18,22-tetraoxo-3-phenyl-8,11,14,20-tetraoxa-2,5,17,23-tetraazatetracosan-24-yl)-6-((R)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide di-2,2,2-trifluoroacetate 1444185 N, Y 0.26 0.76 0.26 4 6.93207537667411 4 6.83453958333333 6.03554930414504 6.20242701735258 Yes 1.10191374508919 0.632112565980754 C51H66N14O6S CC[C@H](N)C(=O)N[C@H]1[C@@H](Cn2cc(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3Cn4nnnc4Sc5ccccc5)nn2)CC[C@H]6CC[C@H](N6C1=O)C(=O)NC(c7ccccc7)c8ccccc8 BRWLIEAAZNQVQL-UQEBNIKJSA-N (3S,6S,7R)-6-((R)-2-aminobutanamido)-N-benzhydryl-7-((4-(((2R,3S)-3-((S)-2-(methylamino)propanamido)-4-oxo-4-((S)-2-((5-(phenylthio)-1H-tetrazol-1-yl)methyl)pyrrolidin-1-yl)butan-2-yloxy)methyl)-1H-1,2,3-triazol-1-yl)methyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide 1444188 N, Y 0.26 0.51 0.26 4 6.29773315197173 4 5.71010932539683 5.63602204933993 4.97931753832654 Yes 1.14676545157951 0.730791787070286 C65H81F3N12O9 CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCc2cn(C[C@H]3CC[C@H]4CC[C@H](N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)C(=O)NC(c5ccccc5)c6ccccc6)nn2)CC[C@H]7CC[C@H](N7C1=O)C(=O)NC(c8ccccc8)c9ccccc9.OC(=O)C(F)(F)F DHXSWGJCTJRVIT-NNHPZNLXSA-N (3S,6S,7R)-N-benzhydryl-7-((3-(1-(((3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepin-7-yl)methyl)-1H-1,2,3-triazol-4-yl)propanamido)methyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide di-2,2,2-trifluoroacetate 1444195 N, Y 0.26 0.51 0.26 4 5.21564573863636 4 5.68085625 5.23897311094159 5.25434129621685 Yes 1.08117381984498 0.42651495378315 C70H87F3N12O12 CC[C@H](NC)C(=O)N[C@H]1[C@@H](CNC(=O)CCNC2=C(NCCC(=O)NC[C@H]3CC[C@H]4CC[C@H](N4C(=O)[C@H]3NC(=O)[C@H](CC)NC)C(=O)NC(c5ccccc5)c6ccccc6)C(=O)C2=O)CC[C@H]7CC[C@H](N7C1=O)C(=O)NC(c8ccccc8)c9ccccc9.OC(=O)C(F)(F)F UCEIZVPZTFNUFQ-LAWVXJKHSA-N (3S,6S,7R,9aS)-7-({3-[(2-{[2-({[(3S,6S,7R,9aS)-3-[(diphenylmethyl)carbamoyl]-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepin-7-yl]methyl}carbamoyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]propanamido}methyl)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide; trifluoroacetic acid 1444197 N, Y 0.26 0.51 0.26 4 7.42181314759785 4 7.49950208333333 5.76681054002641 5.37962613246235 Yes 1.39405637095838 2.11987595087098 C58H85F3N10O12 CC[C@H](NC)C(=O)N[C@H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CC[C@H](CO)[C@H](NC(=O)[C@H](CC)NC)C(=O)N34)c5ccccc5)c6ccccc6.OC(=O)C(F)(F)F GIEUSSLQQAPQMX-DNCAQJGMSA-N (S,3S,3'S,6S,6'S,7S,7'S,9aS,9a'S)-N,N'-((1S,1'S)-2,2'-(octane-1,8-diylbis(azanediyl))bis(2-oxo-1-phenylethane-2,1-diyl))bis(7-(hydroxymethyl)-6-((S)-2-(methylamino)butanamido)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide)di-2,2,2-trifluoroacetate 1444326 N, Y 1.01 0.76 1.01 4 6.3724171875 4 6.0905625 4.10261989241759 4.10261989241759 Yes 5.72666666666667 1.4845544212508 1.98794260758241 C30H26N2O8 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4C(=O)c6cc(OC)c(OC)c(OC)c6)C2=O WFPNZGWDJRJDEA-PMERELPUSA-N 7-(3', 4', 5'-trimethoxy-benzoyl)-campthotecin 1444327 N, Y 1.01 0.26 1.01 4 5.9983125 4 5.9983125 4.96540579899014 4.96540579899014 Yes 5.74 1.20802060150249 1.03290670100986 C29H24N2O7 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4C(=O)c6cc(OC)ccc6OC)C2=O JZOLFEHZBMIROH-LJAQVGFWSA-N 7-(2',5'-dimethoxy-benzoyl)-campthotecin 1444336 N, Y 1.01 0.26 1.01 4 6.26926450892857 4 6.40097619047619 4.77170624374133 4.77170624374133 Yes 7.26 1.34144389103412 1.62926994673486 C23H20N2O5 CCC(=O)c1c2CN3C(=O)C4=C(C=C3c2nc5ccccc15)[C@@](O)(CC)C(=O)OC4 PVGXFFJKEKCSED-QHCPKHFHSA-N 7-Propanoyl-campthotecin 1444607 N, Y 0.885 0.51 0.635 24 9.10815625 24 9.10815625 5.34708844661635 5.34708844661635 Yes 1.70338612142533 3.76106780338365 C36H62O16 CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(=O)C)[C@H]3OC(=O)C)[C@H]2O)[C@@H](O)[C@H]1O PNOWIUNLBMXYKN-VVELKMDFSA-N (2S,3R,4R,5S,6S)-2-((2S,3S,4S,5R,6S)-3-acetoxy-6-((2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yloxy)-5-hydroxy-2-methyltetrahydro-2H-pyran-4-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-3,4-diyl diacetate, Cleistrioside-6 1444608 N, Y 0.885 0.468333333333333 0.635 24 5.05379464285715 24 5.05379464285714 5.64543493836513 5.64543493836513 Yes 0.89520022780046 -0.59164029550799 C44H74O21 CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(=O)C)[C@H]3OC(=O)C)[C@H]2O)[C@@H](O)[C@H]1O AURVMVHBKCBQPV-ORBQKDSWSA-N (2S,3R,4R,5S,6S)-4-((2S,3R,4R,5R,6S)-3-acetoxy-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2-((2S,3S,4S,5R,6S)-3-acetoxy-6-((2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yloxy)-5-hydroxy-2-methyltetrahydro-2H-pyran-4-yloxy)-6-methyltetrahydro-2H-pyran-3,5-diyl diacetate, Cleistetroside-3 1444611 N, Y 0.885 0.218333333333333 0.635 24 7.38098214285715 24 7.38098214285714 5.69081208078447 5.69081208078447 Yes 1.2969998021512 1.69017006207267 C46H76O22 CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)C)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C)[C@@H](O)[C@H]4OC(=O)C)[C@H]3OC(=O)C)[C@H]2O)[C@@H](O)[C@H]1O JLTALSFPXMQNFS-GMGPAFBGSA-N (2S,3R,4R,5S,6S)-2-((2S,3S,4S,5R,6S)-3-acetoxy-6-((2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yloxy)-5-hydroxy-2-methyltetrahydro-2H-pyran-4-yloxy)-4-((2S,3R,4R,5R,6S)-3,5-diacetoxy-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-6-methyltetrahydro-2H-pyran-3,5-diyl diacetate, Cleistetroside-6 1444614 N, Y 0.919090909090909 0.191818181818182 0.691818181818182 22 6.95557589285715 22 6.95557589285714 5.26665540379047 5.26665540379047 Yes 1.32068179130367 1.68892048906667 C46H76O22 CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]4OC(=O)C)[C@H]3OC(=O)C)[C@H]2O)[C@@H](O)[C@H]1O OLMAIRVUORQWBM-IPWJGJGOSA-N (2S,3R,4R,5S,6S)-2-((2S,3R,4R,5S,6S)-3-acetoxy-2-((2S,3S,4S,5R,6S)-3-acetoxy-6-((2S,3R,4S,5R,6R)-6-(dodecyloxy)-4,5-dihydroxy-2-methyltetrahydro-2H-pyran-3-yloxy)-5-hydroxy-2-methyltetrahydro-2H-pyran-4-yloxy)-5-hydroxy-6-methyltetrahydro-2H-pyran-4-yloxy)-6-methyltetrahydro-2H-pyran-3,4,5-triyl triacetate 1444623 Y 0.26 1.01 0.76 4 6.647875 4 6.647875 3.95273227243014 3.95273227243014 Yes 4.65821621018446 1.68184297387611 2.69514272756986 C30H42O7 C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC3=O RDMQPKIDHAFXKA-JNORPAGFSA-N ganoderic acid AM1 GANODERIC ACID AM1 1444629 Y 0.26 1.01 0.76 4 6.2688359375 4 6.2688359375 5.47309752882388 5.47309752882388 Yes 4.75855954207245 1.14539086951866 0.79573840867612 C31H46O7 COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4C[C@@H]3O RDZRNUXQSVYSHW-BGJMPESVSA-N ganoderic acid B methyl ester GANODERIC ACID B METHYL ESTER 1444879 N, Y 0.51 0.176666666666667 0.843333333333333 6 6.9601875 6 6.9601875 4.66357191827413 4.66357191827413 Yes 4.31419166305332 1.49245848932374 2.29661558172587 C41H59FN2O8 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)NCc8ccc(F)cc8 ZYNMVXLIAGLDKY-KHKSCPSKSA-N 3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]-1-[(4-fluorophenyl)methyl]urea 1444888 Y 0.51 1.01 0.843333333333333 6 6.04978125 6 6.04978125 5.70289948187253 5.70289948187253 Yes 4.575 1.0608255097657 0.34688176812747 C42H59NO8 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)\C=C\c8ccccc8 TVHWNTMQMCRZRD-ICVZHFSBSA-N (2E)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]-3-phenylprop-2-enamide 1444891 N, Y 0.51 0.676666666666667 0.843333333333333 6 7.17853125 6 7.17853125 4.52116837391986 4.52116837391986 Yes 4.69166666666667 1.58776021070328 2.65736287608014 C43H61NO9 COc1ccccc1\C=C\C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3CC[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@H]67)[C@@H]5CC=C4C3 XQJAIIIHCAESOU-KGBQVDBBSA-N (2E)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]-3-(2-methoxyphenyl)prop-2-enamide 1444894 N, Y 0.843333333333333 0.343333333333333 0.843333333333333 6 5.35664375 6 5.35664375 3.89053554269462 3.89053554269462 Yes 4.41333333333333 1.37683968986181 1.46610820730538 C44H63NO10 COc1cccc(\C=C\C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3CC[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@H]67)[C@@H]5CC=C4C3)c1OC NOUDZMNRIOWNGA-ONPLLVRMSA-N (2E)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]-3-(2,3-dimethoxyphenyl)prop-2-enamide 1444896 N, Y 0.843333333333333 0.51 0.843333333333333 6 4.9692375 6 4.9692375 3.89053554269462 3.89053554269462 Yes 4.39367666522133 1.27726310310438 1.07870195730538 C44H63NO10 COc1ccc(OC)c(\C=C\C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3CC[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@H]67)[C@@H]5CC=C4C3)c1 ANQIVKHHCDPEPQ-DCTAFSLUSA-N (2E)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]-3-(2,5-dimethoxyphenyl)prop-2-enamide 1444897 N, Y 0.843333333333333 0.843333333333333 0.843333333333333 6 5.35664375 6 5.35664375 3.89053554269462 3.89053554269462 Yes 4.505171665944 1.37683968986181 1.46610820730538 C44H63NO10 COc1ccc(\C=C\C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3CC[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@H]67)[C@@H]5CC=C4C3)cc1OC VXJAMEYPQZTEIK-BVBKOSSOSA-N (2E)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide 1444898 Y 0.843333333333333 1.01 0.843333333333333 6 5.83425089285715 6 5.83425089285715 5.34097055421113 5.34097055421113 Yes 4.30102999566398 1.09235780906096 0.49328033864602 C45H65NO11 COc1cc(\C=C\C(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3CC[C@]4(C)[C@H]5CC[C@@]6(C)[C@@H](C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@H]67)[C@@H]5CC=C4C3)cc(OC)c1OC AIIJTANNULQETB-YDYZQKAISA-N (2E)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide 1444900 Y 0.51 1.01 0.843333333333333 6 6.0344375 6 6.0344375 5.24875 5.24875 Yes 4.30102999566398 1.14969040247678 0.7856875 C42H58BrNO8 C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)\C=C\c8cccc(Br)c8 IVHUVQDGHMVCAH-OEMOAMETSA-N (2E)-3-(3-bromophenyl)-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]prop-2-enamide 1446322 N, Y 0.176666666666667 0.676666666666667 0.343333333333333 6 5.01721875 6 5.01721875 5.35670400093337 5.35670400093337 Yes 5.42869708635189 0.936624228093578 -0.339485250933372 C27H22N6O3 CCOC(=O)Cn1c(CN2C3=Nc4ccccc4C(=O)NC3=Nc5ccccc25)nc6ccccc16 GDTZFEZVSUOIMY-UHFFFAOYSA-N [2-(13-Oxo-12,13-dihydro-5,6,11,12-tetraaza-benzo[4,5]cyclohepta[1,2-b]naphthalene-6-ylmethyl)-benzimidazol-1-yl]-acetic acid ethyl ester 1447185 N, Y 0.51 0.26 1.01 4 6.81835714285714 4 6.81835714285714 4.96652433414981 4.96652433414981 Yes 4.9425 1.37286292870331 1.85183280870733 C22H16F4O7 CCOC(=O)C1C(C2=C(OC1(O)C(F)(F)F)c3cc(F)ccc3OC2=O)c4ccc(O)cc4 KCJRXZBNGQJQOM-UHFFFAOYSA-N rac-Ethyl 9-fluoro-2-hydroxy-4-(4-hydroxyphenyl)-5-oxo-2-(trifluoromethyl)-2,3,4,5-tetra hydropyrano[3,2-c]chromene-3-carboxylate 1447762 Y 1.01 1.01 1.01 2 6.08625446428572 2 6.08625446428572 6.7338729494881 6.7338729494881 Yes 0.903826744273277 -0.64761848520238 C40H58O11 CO[C@H]1[C@@H](CC(C)O)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C SHROSUNKPVZUFQ-PXNCZBJSSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35S,36S)-20-(2-hydroxypropyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1447763 Y 1.01 1.01 1.01 2 5.3235625 2 5.3235625 5.43675946503124 5.43675946503124 Yes 0.979179331776711 -0.113196965031239 C43H64O11 CCCCC(O)C[C@H]1O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O[C@@H](CC[C@@]56C[C@H]7O[C@H]8[C@@H](O[C@H]9CC[C@H](CC(=O)C[C@@H]2[C@H]1OC)O[C@@H]9[C@@H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C UJJLOIKPGKDJAX-PQDGMTRRSA-N (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35S,36S)-20-(2-hydroxyhexyl)-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1^{3,32}.1^{3,33}.1^{6,9}.1^{12,16}.0^{18,22}.0^{29,36}.0^{31,35}]hentetracontan-24-one 1447929 N, Y 1.01 0.26 0.76 4 5.34523958333333 4 5.34523958333333 4.26791373771867 4.26791373771867 Yes 1.25242446586808 1.07732584561466 C41H65N2O5 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)NC6CC(C)(C)N([O])C(C)(C)C6)C1(C)C MWSMKVQMINMNCC-YAIWUXEHSA-N NA 1447930 N, Y 1.01 0.51 0.76 4 6.017484375 4 6.78065625 4.70720729551922 4.70720729551922 Yes 1.44048388445831 2.07344895448078 C40H63N2O5 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)NC6CC(C)(C)N([O])C6(C)C)C1(C)C URKCFJNYEVFWDG-TXXUQICYSA-N NA 1447934 N, Y 1.01 0.51 0.76 4 4.98878125 4 4.98878125 5.83894356900417 5.83894356900417 Yes 0.854397921651919 -0.850162319004171 C48H72N3O5 CC1(C)CC(CC(C)(C)N1[O])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@]3(C)CC[C@]4(C)CC[C@]5(C)C(=CC(=O)[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]56C)[C@@H]4C3 ZQEHOTHLCARUAW-VDZTVYJCSA-N NA 1447935 N, Y 1.01 0.76 0.76 4 5.0309375 4 5.0309375 5.88537390180636 5.88537390180636 Yes 0.854820370623502 -0.854436401806359 C44H72N3O5 CC(C)[C@H](NC(=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)[C@@H]2C1)C(=O)NC6CC(C)(C)N([O])C(C)(C)C6 UESHOHMRIFMUNC-UOEPWMDYSA-N NA 1447945 N, Y 1.01 0.76 0.76 4 5.70336458333333 4 5.70336458333333 5.27523329347315 5.27523329347315 Yes 1.0811587404845 0.42813128986018 C43H70N3O5 CC(C)[C@H](NC(=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)[C@@H]2C1)C(=O)NC6CC(C)(C)N([O])C6(C)C LMBLHQRUXMZCMN-QFQYFKEISA-N NA 1461863 N, Y 0.933076923076923 0.625384615384616 0.625384615384616 13 5.73953296703297 13 5.76582142857143 4.95358585657625 4.95358585657625 Yes 1.16396921250832 0.81223557199518 C24H28ClNO4 Cl.COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC PDABAAPXQRBTMM-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline hydrochloride, Tylophorine hydrochloride TYLOPHORINE HYDROCHLORIDE 1461864 N, Y 0.933076923076923 0.779230769230769 0.625384615384616 13 5.83563392857143 13 5.76582142857143 5.22957448584811 5.22957448584811 Yes 1.10254121901781 0.536246942723321 C24H28BrNO4 Br.COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC WNWGTFSXBCABRM-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline hydrobromide, Tylophorine hydrobromide TYLOPHORINE HYDROBROMIDE 1461865 N, Y 0.856153846153846 0.625384615384616 0.702307692307692 13 5.77156662087912 13 5.76582142857143 5.04386010361284 5.04386010361284 Yes 1.14313666718105 0.721961324958591 C24H28INO4 I.COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC CYEADXKCRNEHJH-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline hydroiodide, Tylophorine hydroiodide TYLOPHORINE HYDROIODIDE 1461866 N, Y 0.856153846153846 0.702307692307692 0.702307692307692 13 5.75727335164835 13 5.56507142857143 5.07083234484711 5.07083234484711 Yes 1.09746705276631 0.494239083724321 C31H33NO6 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)c6ccccc6 SCKGIUBTECQHQC-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline benzoate, Tylophorine benzoic acid salt TYLOPHORINE BENZOIC ACID SALT 1461867 N, Y 0.856153846153846 0.163846153846154 0.702307692307692 13 4.91478711033347 13 6.47888095238095 4.51401042151533 4.51401042151533 Yes 1.43528267491372 1.96487053086562 C33H41NO8S COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.CC6(C)C7CC[C@@]6(C(=O)C7)S(=O)(=O)O XYDRAHWJEIZDGL-NWRCXQRFSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonate, Tylophorine(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-sulfonic acid salt 1461868 N, Y 0.933076923076923 0.702307692307692 0.625384615384616 13 5.80360027472528 13 5.76582142857143 5.18225251162704 5.18225251162704 Yes 1.11260912424377 0.58356891694439 C30H30N4O11 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.Oc6c(cc(cc6[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] SHBKZJOGWAJUEY-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline compound with picric acid, Tylophorine 2,4,6-trinitro phenol salt TYLOPHORINE 2,4,6-TRINITRO PHENOL SALT 1461869 N, Y 0.933076923076923 0.240769230769231 0.625384615384616 13 4.81781795556668 13 6.27445496031746 4.34475067394134 4.34475067394134 Yes 1.44414615042239 1.92970428637612 C34H37NO8 COc1cc(\C=C\C(=O)O)ccc1O.COc2cc3c4CC5CCCN5Cc4c6cc(OC)c(OC)cc6c3cc2OC IAFQMMFXSGYOQL-GWDXERMASA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline 3-(4-hydroxy-3-methoxyphenyl)acrylate, Tylophorine 3-(4-hydroxy-3-methoxyphenyl)acrylic acid salt 1461870 N, Y 0.933076923076923 0.394615384615385 0.625384615384616 13 5.80360027472528 13 5.76582142857143 5.15375828034342 5.15375828034342 Yes 1.1187605461751 0.61206314822801 C28H33NO10 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(C(O)C(=O)O)C(=O)O UGHSIAIGQKLZPB-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline 2,3-dihydroxysuccinate, Tylophorine tartaric acid salt TYLOPHORINE TARTARIC ACID SALT 1461871 N, Y 0.856153846153846 0.625384615384616 0.702307692307692 13 5.78930700549451 13 5.56507142857143 5.10281299485133 5.10281299485133 Yes 1.09058894264527 0.462258433720101 C31H33NO7 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)c6ccccc6O OIRJYGVKPPMOLC-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline 2-hydroxybenzoate, Tylophorine salicylic acid salt TYLOPHORINE SALICYLIC ACID SALT 1461872 N, Y 0.933076923076923 0.548461538461539 0.548461538461539 13 5.7252396978022 13 5.56507142857143 5.0725100205044 5.0725100205044 Yes 1.09710407787781 0.492561408067031 C30H35NO11 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)CC(O)(CC(=O)O)C(=O)O NSURNOLBFSGWMO-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline 2-hydroxypropane-1,2,3-tricarboxylate, Tylophorine 2-hydroxypropane-1,2,3-tricarboxylic acid salt 1461873 N, Y 0.933076923076923 0.548461538461539 0.548461538461539 13 5.78930700549451 13 5.56507142857143 5.17165447287969 5.17165447287969 Yes 1.07607177891617 0.393416955691741 C28H33NO9 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(CC(=O)O)C(=O)O TWYMIIDBMKEYEF-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline 2-hydroxysuccinate, Tylophorine 2-hydroxysuccinic acid salt TYLOPHORINE 2-HYDROXYSUCCINIC ACID SALT 1461874 N, Y 0.933076923076923 0.548461538461539 0.625384615384616 13 5.83563392857143 13 5.76582142857143 5.37692896244856 5.37692896244856 Yes 1.07232613055497 0.38889246612287 C28H33NO8 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)CCC(=O)O UKQSDEAXTMPNLV-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline succinate, Tylophorine succinic acid salt TYLOPHORINE SUCCINIC ACID SALT 1461875 N, Y 0.856153846153846 0.163846153846154 0.702307692307692 13 4.59496189753828 13 5.80309192115252 4.36179609919556 4.36179609919556 Yes 1.33043631320198 1.44129582195696 C31H33NO7 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)c6ccc(O)cc6 PQCBTGMUNGQZCG-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline 4-hydroxybenzoate, Tylophorine p-hydroxybenzoic acid salt TYLOPHORINE P-HYDROXYBENZOIC ACID SALT 1461876 N, Y 0.933076923076923 0.625384615384616 0.625384615384616 13 5.7252396978022 13 5.56507142857143 5.1236448928128 5.1236448928128 Yes 1.0861547872644 0.441426535758631 C27H33NO7 COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.CC(O)C(=O)O ZMWQGUJBVSTZEV-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline 2-hydroxypropanoate, Tylophorine 2-hydroxypropanoic acid salt TYLOPHORINE 2-HYDROXYPROPANOIC ACID SALT 1461877 N, Y 0.856153846153846 0.163846153846154 0.702307692307692 13 4.54556810434584 13 6.00097718253968 4.39057726415684 4.39057726415684 Yes 1.3667854638454 1.61039991838284 C30H34N2O7S COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.Nc6ccc(cc6)S(=O)(=O)O ZTXUAFCWLQSXLG-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline 4-aminobenzenesulfonate, Tylophorine p-aminobenzenesulfonic acid salt TYLOPHORINE P-AMINOBENZENESULFONIC ACID SALT 1461878 N, Y 0.933076923076923 0.240769230769231 0.625384615384616 13 5.03131367423379 13 7.27435808531746 4.64039574902531 4.64039574902531 Yes 1.5676158842369 2.63396233629215 C31H33NO10S COc1cc2c3CC4CCCN4Cc3c5cc(OC)c(OC)cc5c2cc1OC.OC(=O)c6cc(ccc6O)S(=O)(=O)O ZWOPLGNPCUTOJO-UHFFFAOYSA-N 2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline 2-hydroxy-5-sulfonatobenzoate, Tylophorine 2-hydroxy-5-sulfobenzoic acid salt 1464013 N, Y 0.876666666666667 0.543333333333333 0.21 15 4.50067916666667 15 5.53259375 4.97389084535445 4.97389084535445 Yes 1.11232713423283 0.55870290464555 C24H29NO5 COc1cc2cc(CN3CCC[C@H]3CO)c4cc(OC)c(OC)cc4c2cc1OC ZAPYPRHLYZSKLM-KRWDZBQOSA-N (S)-(1-((2,3,6,7-tetramethoxyphenanthren-9-yl)methyl)pyrrolidin-2-yl)methanol 1464036 Y 1.01 1.01 0.343333333333333 3 6.61444642857144 3 6.61444642857144 4.03958333333333 4.03958333333333 Yes 1.63740808958963 2.57486309523811 C22H23NO7 COc1cc(cc(OC)c1OC)[C@H]2[C@@H](CO)[C@@H]3CON=C3c4cc5OCOc5cc24 SNIJRHNOOMNBMQ-AUSJPIAWSA-N Isoxazolopodophyllol ISOXAZOLOPODOPHYLLOL 1464127 N, Y 0.828181818181818 0.555454545454546 0.373636363636364 11 5.37294074675325 11 5.42682142857143 4.99271606136273 4.99271606136273 Yes 1.08694773783915 0.434105367208701 C25H29NO6 COc1cc2cc(CN3CCCCC3C(=O)O)c4cc(OC)c(OC)cc4c2cc1OC SCKWFAPPMSMUGM-UHFFFAOYSA-N 1-((2,3,6,7-tetramethoxyphenanthren-9-yl)methyl)piperidine-2-carboxylic acid 1475763 N, Y 1.01 0.898888888888889 0.676666666666667 9 5.729234375 9 5.729234375 5.70019906146629 5.70019906146629 Yes 1.00509373676614 0.0290353135337096 C31H28O11 COC(=O)c1ccccc1C(=O)O[C@@H]2[C@H]3COC(=O)[C@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25 VMZURKNEXMPLSQ-UJODKQELSA-N Phthalic acid 1-methyl ester 2-[(5R,5aR,8aS,9R)-8-oxo-9-(3,4,5-trimethoxy-phenyl)-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]ester 1475860 Y 1.01 1.01 0.676666666666667 9 5.4541875 9 5.4541875 4.34843678280386 4.34843678280386 Yes 1.25428694779901 1.10575071719614 C39H32O14 COC(=O)c1ccccc1C(=O)O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC(=O)c5ccccc5C(=O)OC)c(OC)c4)c6cc7OCOc7cc26 XEWLGWFPRPDBTQ-NEVPTIFISA-N 1-(10S,11R,15R,16R)-16-(3,5-dimethoxy-4-{[2-(methoxycarbonyl)phenyl]carbonyloxy}phenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-10-yl 2-methyl benzene-1,2-dicarboxylate 1477159 N, Y 1.01 0.635 0.885 8 6.19847265625 8 6.19847265625 5.30756603884853 5.30756603884853 Yes 1.16785596465131 0.89090661740147 C24H28N2O4 COc1cc2c3CN4CCC[C@H]4CNc3c5cc(OC)c(OC)cc5c2cc1OC SWXYZMSGBZGXRW-AWEZNQCLSA-N (S)-2,3,6,7-Tetramethoxy-10,10a,11,12,13,15-hexahydro-9Hphenanthro[9,10-e]pyrrolo[1,2-a][1,4]diazepine 1477284 N, Y 1.01 0.635 0.885 8 6.3675859375 8 6.3675859375 5.25100649454532 5.25100649454532 Yes 1.2126410325553 1.11657944295468 C24H28N2O4 COc1cc2c3CN4CCC[C@@H]4CNc3c5cc(OC)c(OC)cc5c2cc1OC SWXYZMSGBZGXRW-CQSZACIVSA-N (R)-2,3,6,7-Tetramethoxy-10,10a,11,12,13,15-hexahydro-9Hphenanthro[9,10-e]pyrrolo[1,2-a][1,4]diazepine 1479443 N, Y 0.61 0.41 0.81 5 5.65081696428571 5 5.65081696428571 5.20569187227883 5.20569187227883 Yes 6.01650150137779 1.08550738363468 0.445125092006879 C14H7Cl2N3O2 ClC1=C(Nc2ccc(Cl)cc2)C(=O)c3cncnc3C1=O JRUPPUVKNTULIJ-UHFFFAOYSA-N 7-chloro-6-(4-chlorophenylamino)quinazoline-5,8-dione 1521983 N, Y 1.01 0.51 1.01 2 5.92564732142858 2 5.50485044642858 4.52995727225774 3.92666666666667 Yes 1.40191437515159 1.57818377976191 C24H28O12 OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](OC(=O)\C=C\c4ccc(O)cc4)[C@@H]5O[C@]5(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O SKNVKBJSSSJNCI-UIBFFPKISA-N Specioside SPECIOSIDE 1480919 N, Y 0.438571428571429 0.152857142857143 0.295714285714286 7 5.03572257653061 7 5.03572257653061 4.42023011915622 4.42023011915622 Yes 1.13924443768368 0.615492457374394 C23H14N4O Oc1ccc2ccccc2c1c3nc4cc5nc6ccccc6nc5cc4[nH]3 FVZXIBDNPCXQPN-UHFFFAOYSA-N 2-(1H-imidazo[4,5-b]phenazin-2-yl)naphthalen-2-ol 1486703 N, Y 0.828181818181818 0.555454545454546 0.373636363636364 11 6.20985186688312 11 6.20985186688312 5.15668549403741 5.15668549403741 Yes 5 1.20423319864348 1.05316637284571 C28H33NO8 CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@](C)([C@H]3CC(=O)OC3(C)C)[C@@H]2C(=C)[C@@]45O[C@@H]4C[C@@H](C6=CCNC6=O)[C@]15C FSPDOKDIFCCWRB-LELWZTHMSA-N Munronin D MUNRONIN D 1486705 Y 1.01 1.01 0.232222222222222 18 7.04593055555556 18 7.04593055555555 5.17929885763115 5.17929885763115 Yes 5 1.36040239214505 1.8666316979244 C28H32O10 CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@](C)([C@H]3CC(=O)OC3(C)C)[C@@H]2C(=C)[C@@]45O[C@@H]4C[C@@H](C6=CC(=O)OC6O)[C@]15C QBKSPXLEBYOGMB-CLHFBQQZSA-N Munronin B MUNRONIN B 1486706 N, Y 1.01 0.71 0.41 10 6.42402083333333 10 6.42402083333333 5.54147792044839 5.54147792044839 Yes 5.938 1.15926128833398 0.88254291288494 C28H32O10 CC(=O)O[C@H]1[C@@H]2OC(=O)C=C[C@@](C)([C@H]3CC(=O)OC3(C)C)[C@@H]2C(=C)[C@@]45O[C@@H]4C[C@@H](C6=CC(O)OC6=O)[C@]15C HEZRGKNYFJXOKF-OEHNLNNJSA-N Munronin A MUNRONIN A 1488448 Y 1.01 1.01 0.676666666666667 9 6.8349375 9 6.8349375 3.15632282373455 3.15632282373455 Yes 2.16547478876477 3.67861467626545 C22H23NO7 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](N)c4cc5OCOc5cc24 LQUHCZZKINIVIQ-LGWHJFRWSA-N 4beta-NH2-Podophyllotoxin 4BETA-NH2-PODOPHYLLOTOXIN 1574642 N, Y 0.223032581453634 0.167894736842105 0.0375689223057644 399 5.55914606680392 399 5.43493835978837 5.42511564779108 5.41416469415754 No 5.44160662843531 1.00383691054933 0.0207736656308253 C35H54O5 C\C=C(\C)/C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O BJFLQQFMBZHWKK-JBJZXSFLSA-N (4R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-((Z)-2-methylbut-2-enoyloxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, 22beta-[(2-Methyl-1-oxo-2-butenyl)oxy]-3beta-hydroxyolean-12-en-28-oic acid, 3beta-hydroxy-22beta-angeloyloxy-olean-12-en-28-oic acid Reduced Lantadene A 1502873 Y 1.01 1.01 0.343333333333333 3 5.78251450892858 3 5.78251450892858 4.55132619826505 4.55132619826505 Yes 1.27051199079795 1.23118831066353 C30H36O16 COC1=C(Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)c(OC)c(O)c2C1=O)c5ccc(OC)cc5 VFDVXBSPURINKR-HSRVHYHFSA-N 5-Hydroxy-3,6,4'-trimethoxyflavonol-7-C-alpha-L-rhamnopyranosyl-(1->3)-beta-D-glucopyranoside. 1510819 Y 0.76 1.01 0.26 4 5.22047023809524 4 5.21802678571429 6.04207732915908 6.04207732915908 Yes 0.863614697635874 -0.82405054344479 C46H60N4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CCN9CCC[C@]67[C@H]89)C(=O)OC)C1 BCTVOVWSJVNDDX-XQKSVPLYSA-N methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,15-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{15,19}]nonadeca-2,4,6-triene-10-carboxylate 1510821 Y 0.676666666666667 1.01 0.343333333333333 3 7.42390277777778 3 7.42390277777777 7.19016463432752 7.19016463432752 Yes 1.03250803776235 0.233738143450254 C46H58N4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 JXLYSJRDGCGARV-SSFPKTLXSA-N 4-epi-vinblastine 1510822 Y 0.676666666666667 1.01 0.343333333333333 3 5.40729553571429 3 5.40729553571429 7.01244810903255 7.01244810903255 Yes 0.771099543503116 -1.60515257331826 C45H58N4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CCN9CC[C@]67[C@H]89)C(=O)OC)C1 UEXQGGOPJXHVLZ-ICJOCJBCSA-N methyl (1R,9R,10S,11R,12R,18R)-11-(acetyloxy)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{15,18}]octadeca-2,4,6-triene-10-carboxylate 1510823 N, Y 0.76 0.76 0.26 4 5.58407924107143 4 6.19234821428571 7.06397059283288 7.06397059283288 Yes 0.876610134896156 -0.87162237854717 C46H60N4O9 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)CCCN9CC[C@]67[C@H]89)C(=O)OC)C1 CWRJYPJHZKVJAX-XQKSVPLYSA-N delta-6,7-dihydrovinblastine 1510828 Y 0.676666666666667 1.01 0.343333333333333 3 5.12722916666667 3 5.12722916666667 4.6693033276594 4.6693033276594 Yes 1.09807155519211 0.457925839007269 C44H58N4O7 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)(C[C@]8(CC)CCCN9CC[C@]67[C@H]89)C(=O)OC)C1 RQKNVXDUXUNJOZ-UDMDOTTKSA-N 4-desacetoxy-6,7-dihydrovinblastine 1511207 N, Y 0.784193548387097 0.397096774193548 0.0745161290322581 31 4.95840668202765 31 5.31528056318681 5.36754354302259 5.24666666666667 No 5.24666666666667 1.01307761687169 0.0686138965201426 C16H24N2O4 CC(C)c1ccc(cc1)C(=O)NOCCCCCC(=O)NO PNNZNIKBLLFJJL-UHFFFAOYSA-N N-((6-(Hydroxyamino)-6-oxohexyl)oxy)-4-isopropylbenzamide, N-(6-(hydroxyamino)-6-oxohexyloxy)-4-isopropylbenzamide 1511284 N, Y 0.76 0.51 0.51 4 4.75033705357143 4 5.33655446428572 4.20396242455215 4.20396242455215 Yes 1.26941060013262 1.13259203973357 C29H32O8 CC(=O)O[C@H]1CCC(C)(C)[C@@H](C=O)[C@@]12COC(=O)[C@@]34[C@H](OC(=O)c5ccccc5)[C@H](CC[C@@H]23)C(=C)C4=O RSPMRSAKLHZGNW-JDOWWISBSA-N ent-1alpha-O-Acetyl-14beta-O-benzoyl-6,7,15-trioxo-7,20-epoxy-6,7-seco-16-kaurene 1511903 Y 1.01 1.01 0.51 2 5.04392678571429 2 5.04392678571429 4.04288345201962 4.04288345201962 Yes 1.24760628041221 1.00104333369467 C28H32N2O7 COC(=O)CNCCCOc1ccc2C=C(NC(=O)c3ccc(O)c(CC=C(C)C)c3)C(=O)Oc2c1C NBBJGRXWZLSXGH-UHFFFAOYSA-N methyl 2-(3-(3-(4-hydroxy-3-(3-methylbut-2-enyl)benzamido)-8-methyl-2-oxo-2H-chromen-7-yloxy)propylamino)acetate 1511910 N, Y 1.01 0.51 0.51 2 5.05365625 2 5.05365625 4.04071253621454 4.04071253621454 Yes 1.25068442872564 1.01294371378546 C32H34N2O5 CN(CCCOc1ccc2C=C(NC(=O)c3ccc(O)c(CC=C(C)C)c3)C(=O)Oc2c1C)c4ccccc4 VOTPSPJSDADJRY-UHFFFAOYSA-N 4-hydroxy-N-(8-methyl-7-(3-(methyl(phenyl)amino)propoxy)-2-oxo-2H-chromen-3-yl)-3-(3-methylbut-2-enyl)benzamide 1511933 N, Y 0.81 0.41 0.61 10 5.41213125 10 5.9426625 4.66524420490488 4.54343721306759 Yes 1.30796624258569 1.39922528693241 C25H25N3O5 COC(=O)CCCC(=O)Nc1ccc2C3=C(N(CCCN)C(=O)c2c1)c4ccccc4C3=O AYXUHLZVSCSELR-UHFFFAOYSA-N Methyl 5-[(6-(3-Aminopropyl)-5,11-dioxo-6,11-dihydro-5Hindeno[1,2-c]isoquinolin-3-yl)amino]-5-oxopentanoate, methyl 5-(6-(3-aminopropyl)-5,11-dioxo-6,11-dihydro-5H-indeno[1,2-c]isoquinolin-3-ylamino)-5-oxopentanoate 1512513 N, Y 1.01 0.977741935483871 0.977741935483871 31 6.8631779536511 31 6.91173135604816 5.54865341986607 5.7750220004336 Yes 1.19683203899989 1.13670935561457 C21H23NO3S COc1cc(Sc2c([nH]c3ccccc23)C4CCC4)cc(OC)c1OC IKSLDRLTOXLNAB-UHFFFAOYSA-N 2-Cyclobutyl-3-((3,4,5-trimethoxyphenyl)thio)-1H-indole 1512514 N, Y 1.01 0.977741935483871 0.977741935483871 31 5.84910910822431 31 5.88968928571428 5.77615465193835 6.61548095903788 Yes 0.890288902981114 -0.725791673323596 C22H23NO4 COc1cc(cc(OC)c1OC)C(=O)c2c([nH]c3ccccc23)C4CCC4 IGUXMQJMZUORQM-UHFFFAOYSA-N (2-Cyclobutyl-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1512515 N, Y 1.01 0.977741935483871 0.977741935483871 31 6.49629055983721 31 6.50915803571429 6.2108388073362 6.76375 Yes 0.962359347361196 -0.25459196428571 C22H25NO3S COc1cc(Sc2c([nH]c3ccccc23)C4CCCC4)cc(OC)c1OC JYINCHWDOVBVSP-UHFFFAOYSA-N 2-Cyclopentyl-3-((3,4,5-trimethoxyphenyl)thio)-1H-indole 1512517 N, Y 1.01 0.9475 0.9475 16 5.54539304315476 16 5.69711607142857 6.03914275861829 6.93333333333333 Yes 0.821699433379121 -1.23621726190476 C23H27NO3S COc1cc(Sc2c([nH]c3ccccc23)C4CCCCC4)cc(OC)c1OC ORGMEQBBGWGWLJ-UHFFFAOYSA-N 2-Cyclohexyl-3-((3,4,5-trimethoxyphenyl)thio)-1H-indole 1512530 N, Y 1.01 0.9475 0.9475 16 5.24445256696428 16 5.32444642857143 5.06971507739533 6.72875 Yes 0.791298001645392 -1.40430357142857 C23H20N2O4 COc1cc(cc(OC)c1OC)C(=O)c2c([nH]c3ccccc23)c4ccncc4 YLHMCFNVKQBNOF-UHFFFAOYSA-N (2-(Pyridin-4-yl)-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1512632 N, Y 1.01 0.51 0.76 4 4.91474196428572 4 5.95373392857143 4.76117283799415 4.76117283799415 Yes 1.2504763282401 1.19256109057728 C21H23N3O CN(C)c1cccc(c1)C2=CC(=O)c3cc(ccc3N2)N4CCCC4 DHRARBBNRADNIQ-UHFFFAOYSA-N 3'-dimethylamino-6-pyrrolinyl-2-phenyl-4-quinolone 1512633 N, Y 1.01 0.26 0.76 4 4.46199977678571 4 5.46073392857143 5.08277209863699 5.08277209863699 Yes 1.0743613568737 0.377961829934439 C21H23N3O CCNc1cccc(c1)C2=CC(=O)c3cc(ccc3N2)N4CCCC4 PERIINIHMVNKKY-UHFFFAOYSA-N 3'-ethylamino-6-pyrrolinyl-2-phenyl-4-quinolone 1512847 Y 1.01 1.01 0.982222222222222 36 5.07007275132275 36 5.19488169642857 6.21238521546717 6.94666666666667 Yes 6.94666666666667 0.747823660714285 -1.7517849702381 C21H19N3O4 COc1cc(cc(OC)c1OC)C(=O)c2c([nH]c3ccccc23)c4cn[nH]c4 WBVHFVUHMJSOCR-UHFFFAOYSA-N (2-(1H-Pyrazol-4-yl)-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1512848 N, Y 1.01 0.751935483870968 0.977741935483871 31 5.96763772081413 31 6.01032708333334 6.23962433253021 6.97520833333334 Yes 0.861669902332666 -0.964881250000005 C20H19N3O3S COc1cc(Sc2c([nH]c3ccccc23)c4cc[nH]n4)cc(OC)c1OC SSHNRUYEPFOKBO-UHFFFAOYSA-N 2-(1H-Pyrazol-3-yl)-3-((3,4,5-trimethoxyphenyl)thio)-1H-indole 1512849 N, Y 1.01 0.042258064516129 0.977741935483871 31 5.67672446236559 31 5.77790625 6.30486000686184 6.16420187141646 Yes 0.937332418782759 -0.38629562141646 C20H19N3O3S COc1cc(Sc2c([nH]c3ccccc23)c4ncc[nH]4)cc(OC)c1OC JJOSFFPJULJWTR-UHFFFAOYSA-N 2-(1H-Imidazol-2-yl)-3-((3,4,5-trimethoxyphenyl)thio)-1H-indole 1512851 Y 1.01 1.01 0.977741935483871 31 5.51001607142857 31 5.58665625 5.37834078641086 5.9097265113812 Yes 0.9453324513818 -0.3230702613812 C21H19N3O4 COc1cc(cc(OC)c1OC)C(=O)c2c([nH]c3ccccc23)n4ccnc4 BGLXHFRSYGZHOZ-UHFFFAOYSA-N (2-(1H-Imidazol-1-yl)-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1512854 N, Y 1.01 0.476666666666667 1.01 15 6.15833482142857 15 6.15833482142857 6.1306470004336 6.1306470004336 Yes 1.00451629672904 0.02768782099497 C22H21NO4 COc1cc(Cc2c([nH]c3ccccc23)c4occc4)cc(OC)c1OC KKWPHRFZXUJYCK-UHFFFAOYSA-N 2-(Furan-2-yl)-3-(3,4,5-trimethoxybenzyl)-1H-indole 1512856 N, Y 1.01 0.41 1.01 15 5.58665625 15 5.58665625 6.54712412153086 6.54712412153086 Yes 0.853299272519935 -0.96046787153086 C22H21NO4 COc1cc(Cc2c([nH]c3ccccc23)c4cocc4)cc(OC)c1OC NXURHTBCVVFMOO-UHFFFAOYSA-N 2-(Furan-3-yl)-3-(3,4,5-trimethoxybenzyl)-1H-indole 1512858 N, Y 1.01 0.171290322580645 0.977741935483871 31 5.62492969950077 31 5.64552232142857 5.04206362301394 5.73542408751777 Yes 0.984325175485304 -0.0899017660892003 C22H21NO3S COc1cc(Cc2c([nH]c3ccccc23)c4ccsc4)cc(OC)c1OC GFJIFTBSRXFPFT-UHFFFAOYSA-N 2-(Thiophen-3-yl)-3-(3,4,5-trimethoxybenzyl)-1H-indole 1512860 N, Y 1.01 0.977741935483871 0.977741935483871 31 5.84664050223352 31 5.88968928571428 6.0489059785905 6.30682470903788 Yes 0.933859677005795 -0.417135423323596 C20H20N2O4S COc1cc(Sc2c([nH]c3ccccc23)C4=NCCO4)cc(OC)c1OC HWGORMPXWKHJBA-UHFFFAOYSA-N 2-(3-((3,4,5-Trimethoxyphenyl)thio)-1H-indol-2-yl)-4,5-dihydroxazole 1512861 Y 1.01 1.01 1.01 15 6.77083928571429 15 6.77083928571429 5.67290860298877 5.67290860298877 Yes 1.19353928638072 1.09793068272552 C21H20N2O5 COc1cc(cc(OC)c1OC)C(=O)c2c([nH]c3ccccc23)C4=NCCO4 UKMWIKJVFJVOMD-UHFFFAOYSA-N (2-(4,5-Dihydrooxazol-2-yl)-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1512862 Y 1.01 1.01 1.01 15 6.77083928571429 15 6.77083928571429 6.94822110298877 6.94822110298877 Yes 0.974470902027257 -0.17738181727448 C21H22N2O4 COc1cc(Cc2c([nH]c3ccccc23)C4=NCCO4)cc(OC)c1OC LLXJRBFAYAFFDX-UHFFFAOYSA-N 2-(3-(3,4,5-Trimethoxybenzyl)-1H-indol-2-yl)-4,5-dihydroxazole 1512863 N, Y 1.01 0.977741935483871 0.977741935483871 31 5.81381451612903 31 5.87249553571429 5.69942164344511 6.42114546153428 Yes 0.914555755027407 -0.548649925819991 C20H18N2O4S COc1cc(Sc2c([nH]c3ccccc23)c4occn4)cc(OC)c1OC DORWMGRKJPKVAR-UHFFFAOYSA-N 2-(3-((3,4,5-Trimethoxyphenyl)thio)-1H-indol-2-yl)oxazole 1512864 N, Y 1.01 0.364838709677419 0.977741935483871 31 5.81381451612903 31 5.87249553571429 5.55636753060322 6.76881820369098 Yes 0.867580626188493 -0.89632266797669 C21H18N2O5 COc1cc(cc(OC)c1OC)C(=O)c2c([nH]c3ccccc23)c4occn4 HXKWPEOECBDOAK-UHFFFAOYSA-N (2-(Oxazol-2-yl)-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1512865 N, Y 1.01 0.476666666666667 1.01 15 7.16257142857143 15 7.16257142857143 5.66501601926394 5.66501601926394 Yes 1.26435148712996 1.49755540930749 C20H21N3O3S COc1cc(Sc2c([nH]c3ccccc23)C4=NCCN4)cc(OC)c1OC JNNQOBZXMWAKBO-UHFFFAOYSA-N 2-(4,5-Dihydro-1H-imidazol-2-yl)-3-((3,4,5-trimethoxyphenyl)-thio)-1H-indole 1512866 N, Y 1.01 0.724285714285714 0.962380952380952 21 4.68772130102041 21 5.13270982142857 6.11867895629073 6.865 Yes 6.865 0.747663484548954 -1.73229017857143 C23H21NO3S COc1cc(Sc2c([nH]c3ccccc23)c4ccccc4)cc(OC)c1OC HLSLMUOAVIOVIF-UHFFFAOYSA-N 2-Phenyl-3-((3,4,5-trimethoxyphenyl)thio)-1H-indole 1512868 N, Y 1.01 0.558387096774194 0.977741935483871 31 6.14410037442396 31 6.20649553571428 5.83000150786983 6.1131104204175 Yes 1.01527620292689 0.0933851152967806 C24H23NO3 COc1cc(Cc2c([nH]c3ccccc23)c4ccccc4)cc(OC)c1OC WUMNMBFXRLJISW-UHFFFAOYSA-N 2-Phenyl-3-(3,4,5-trimethoxybenzyl)-1H-indole 1512880 N, Y 1.01 0.648888888888889 0.982222222222222 36 4.72311691468254 36 5.00126488095238 5.79074930197032 7.19 Yes 7.19 0.695586214318829 -2.18873511904762 C22H20N2O4 COc1cc(cc(OC)c1OC)C(=O)c2c([nH]c3ccccc23)c4cc[nH]c4 LOCCYXQSOXPNAE-UHFFFAOYSA-N ((2-(1H-Pyrrol-3-yl)-1H-indol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1513020 N, Y 0.454444444444444 0.898888888888889 0.454444444444444 9 4.63725446428572 9 5.12493303571429 5.76016827686827 5.76016827686827 Yes 0.889719325786894 -0.63523524115398 C25H24N2O6 CCOC(=O)C1=C(C)NC(=O)NC1c2cc(C)c3OC(=O)C(=Cc3c2)c4ccc(OC)cc4 TUXABCWABVBVOV-UHFFFAOYSA-N (+/-)Ethyl 4-(3-(4-methoxyphenyl)-8-methyl-2-oxo-2Hchromen-6-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate 1513140 N, Y 0.964545454545455 0.419090909090909 0.373636363636364 22 4.9991484375 22 4.9991484375 5.25515935441687 5.25515935441687 Yes 5.165 0.951283890810714 -0.256010916916872 C32H27Cl2N3O8 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4cc([nH]n4)c5ccc(Cl)c(Cl)c5)c6cc7OCOc7cc26 SIHJATRXJMUPFB-RRSGEQLSSA-N 4beta-5-(3,4-Dichlorophenyl)-1H-pyrazole-3-amidopodophyllotoxin 1513146 Y 1.01 1.01 1.01 5 5.66799553571429 5 5.66799553571429 5.73454109182915 5.73454109182915 Yes 4.945 0.988395661475043 -0.0665455561148596 C44H40N4O11 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4cc(c5cc(OC)c(OC)c(OC)c5)n6nc(cc6n4)c7ccccc7)c8cc9OCOc9cc28 HWAUFQPBNNDICU-CDMLLWOZSA-N 4beta-2-Phenyl-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-amido podophyllotoxin 1513289 N, Y 0.21 0.61 0.21 5 6.18785625 5 6.18785625 3.69614948258567 3.69614948258567 Yes 1.67413582138762 2.49170676741433 C28H40N2O9 COc1cc(CC(=O)NCCCOCCOCCOCCCNC(=O)Cc2ccc(O)c(OC)c2)ccc1O OCHXFKNLEUNQJV-UHFFFAOYSA-N N,N'-(3,3'-(2,2'-oxybis(ethane-2,1-diyl)bis(oxy))bis(propane-3,1-diyl))bis(2-(4-hydroxy-3-methoxyphenyl)acetamide) 1513299 N, Y 0.21 0.61 0.21 5 5.37874232142857 5 5.37874232142857 4.31624276510544 4.31624276510544 Yes 1.24616306684899 1.06249955632313 C30H46N4O6 COc1ccc(OC)c(CC(=O)NCCCNCCCCNCCCNC(=O)Cc2cc(OC)ccc2OC)c1 JMPPLYYUCNYFGS-UHFFFAOYSA-N N,N'-(3,3'-(Butane-1,4-diylbis(azanediyl))bis(propane-3,1-diyl))bis(2-(2,5-dimethoxyphenyl)acetamide) 1514448 N, Y 0.61 0.61 0.81 5 5.22858928571429 5 5.22858928571429 4.85822383552145 4.85822383552145 Yes 5.736 1.07623474395825 0.37036545019284 C38H52N2O3 O=C1\C(=C\c2ccc(OCCCCN3CCCCC3)cc2)\CCC/C/1=C\c4ccc(OCCCCN5CCCCC5)cc4 SXGANPQTYYYYHF-NTTOWZKBSA-N (2E,6E)-2,6-bis(4-(4-(piperidin-1-yl)butoxy)benzylidene)cyclohexanone 1516042 N, Y 0.51 0.162777777777778 0.26 72 4.21399611855159 72 5.76127448156682 5.07264175081782 5.05833333333333 Yes 5.05833333333333 1.13896694857993 0.702941148233489 C20H22ClNO5 COc1cc(cc(OC)c1OC)[C@@H]2C[C@]2(CO)C(=O)Nc3ccccc3Cl XIXQDKHKMZSKKU-RNODOKPDSA-N (1S,2S)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(3,4,5-trimethoxyphenyl)cyclopropanecarboxamide 1516370 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.11801785714286 3 5.11801785714286 5.41182199586912 5.41182199586912 Yes 0.945710679517818 -0.29380413872626 C26H24N6O3 Cn1c2ccc(cc2c(NCCCNC(=O)Nc3ccccc3)c4c5ccccc5nc14)[N+](=O)[O-] IWRONFJYFFSPLR-UHFFFAOYSA-N 1-(3-(5-Methyl-2-nitro-5H-indolo[2,3-b]quinolin-11-ylamino)-propyl)-3-phenylurea 1516662 N, Y 0.951176470588235 0.480588235294118 0.951176470588235 17 5.44330964679813 17 5.46489032273065 5.94387032087077 7.53714005924553 Yes 0.725061532593795 -2.07224973651488 C19H22O5 COc1ccc(cc1O)[C@H]2C[C@H]2c3cc(OC)c(OC)c(OC)c3 UDGSMCKILRWBIJ-KGLIPLIRSA-N cis-(+)-2-methoxy-5-((1S,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl)phenol 1516663 N, Y 0.951176470588235 0.951176470588235 1.01 17 5.01941911764706 17 5.069609375 6.69018168316548 7.81885203450784 Yes 0.648382825589448 -2.74924265950784 C19H22O4 COc1ccc(cc1)C2CC2c3ccc(OC)c(OC)c3OC YQBSBFDWXIIBGZ-UHFFFAOYSA-N (+/-)-2-(4-Methoxyphenyl)-1-(3',4',5'-trimethoxyphenyl)cyclopropane 1516664 N, Y 0.951176470588235 0.598235294117647 1.01 17 6.46736775210084 17 6.68247667410714 6.39436462505459 7.98406369586505 Yes 0.836976874015672 -1.30158702175791 C19H23NO4 COc1ccc(cc1N)[C@H]2C[C@H]2c3ccc(OC)c(OC)c3OC FDLBBDCAFVBHTA-KGLIPLIRSA-N cis-(+)-2-methoxy-5-((1S,2R)-2-(2,3,4-trimethoxyphenyl)cyclopropyl)aniline 1516665 Y 0.951176470588235 1.01 1.01 17 5.12192941658104 17 5.2534140625 6.31359888048669 7.05846397016209 Yes 0.744271570232208 -1.80504990766209 C19H23NO4 COc1ccc(cc1N)[C@@H]2C[C@@H]2c3ccc(OC)c(OC)c3OC FDLBBDCAFVBHTA-UONOGXRCSA-N cis-(-)-2-methoxy-5-((1R,2S)-2-(2,3,4-trimethoxyphenyl)cyclopropyl)aniline 1516666 N, Y 0.892352941176471 0.421764705882353 1.01 17 5.32794222689076 17 5.47445340401786 5.4916192254684 6.30580555555556 Yes 0.868160833027073 -0.831352151537701 C19H21NO6 COc1ccc(cc1[N+](=O)[O-])C2CC2c3cc(OC)c(OC)c(OC)c3 YUZNDYLOYSEZMK-UHFFFAOYSA-N (+/-)-2-(4-Methoxy-3-nitrophenyl)-1-(3',4',5'-trimethoxyphenyl)cyclopropane 1516669 N, Y 0.51 0.76 0.51 4 4.88295126488095 4 5.53668303571429 5.83497339846478 5.83497339846478 Yes 6.12 0.948878882150693 -0.29829036275049 C31H42N3O8 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@H](C)NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3 QKCCKEMEDNFPDW-GDWUOILNSA-N (S,Z)-1-oxyl-2,2,6,6-tetramethylpiperidin-4-yl 1-(2-methoxy-5-(3,4,5-trimethoxystyryl)phenylamino)-1-oxopropan-2-ylcarbamate 1516670 N, Y 0.51 0.26 0.51 4 5.19725260416667 4 5.788875 4.35531171591601 4.35531171591601 Yes 5.90666666666667 1.32915285462696 1.43356328408399 C33H46N3O8 COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](NC(=O)OC3CC(C)(C)N([O])C(C)(C)C3)C(C)C RLLIMVFDSJOOGE-BMMGBYBSSA-N (S,Z)-1-oxyl-2,2,6,6-tetramethylpiperidin-4-yl 1-(2-methoxy-5-(3,4,5-trimethoxystyryl)phenylamino)-3-methyl-1-oxobutan-2-ylcarbamate 1516672 N, Y 0.51 0.26 0.51 4 5.12439732142857 4 5.12439732142857 5.3643175223039 5.3643175223039 Yes 5.34 0.955274794999031 -0.23992020087533 C34H48N3O8 CC[C@H](C)[C@H](NC(=O)OC1CC(C)(C)N([O])C(C)(C)C1)C(=O)Nc2cc(\C=C/c3cc(OC)c(OC)c(OC)c3)ccc2OC LNNKYLOWSZTCSA-LGRCRUPHSA-N 1-oxyl-2,2,6,6-tetramethylpiperidin-4-yl(2S,3S)-1-(2-methoxy-5-(3,4,5-trimethoxystyryl)phenylamino)-3-methyl-1-oxopentan-2-ylcarbamate 1518067 N, Y 0.51 0.135 0.26 8 4.40388019545559 8 5.45491666666667 7.12283272125329 7.12283272125329 Yes 7.80166666666667 0.765835290556544 -1.66791605458662 C21H22N2O4 CCc1ccc(cc1)c2nc(c[nH]2)C(=O)c3cc(OC)c(OC)c(OC)c3 UFZXVQZPLIVXRY-UHFFFAOYSA-N (2-(4-Ethylphenyl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl)-methanone 1518795 N, Y 0.26 0.885 0.385 8 7.063375 8 7.063375 5.15993787139727 5.15993787139727 Yes 8.81571428571429 1.36888760602214 1.90343712860273 C42H42N6O7 COC(=O)c1cc(cn1C)c2ccc(NC(=O)c3cc(cn3C)c4ccc(NC(=O)CCCOc5cc6N=C[C@@H]7CCCN7C(=O)c6cc5OC)cc4)cc2 IMBBHEJRERQHDU-YTTGMZPUSA-N (S)-Methyl 4-(4-(4-(4-(4-((7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)oxy)butanamido)phenyl)-1-methyl-1H-pyrrole-2-carboxamido)phenyl)-1-methyl-1H-pyrrole-2-carboxylate 1518798 Y 0.26 1.01 0.385 8 6.40107589285715 8 6.40107589285715 7.31243236912067 7.31243236912067 Yes 8.99428571428571 0.875368901856509 -0.911356476263521 C42H44N8O8 COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)c4ccc(NC(=O)CCCOc5cc6N=C[C@@H]7CCCN7C(=O)c6cc5OC)cc4)cn2C)cn1C CWNHUZFYXNCMKX-PMERELPUSA-N (S)-Methyl 4-(4-(4-(4-(4-((7-Methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl)oxy)butanamido)phenyl)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylate 1520289 Y 1.01 1.01 0.51 2 6.08130357142857 2 6.08130357142857 6.19034786975558 6.19034786975558 Yes 0.982384786667681 -0.109044298327009 C26H28N2O5 CN1CCC(CC1)Oc2ccc3C=C(NC(=O)c4ccc(O)c(CC=C)c4)C(=O)Oc3c2C NDDVUQGPCWGKDG-UHFFFAOYSA-N 3-allyl-4-hydroxy-N-(8-methyl-7-((1-methylpiperidin-4-yl)oxy)-2-oxo-2H-chromen-3-yl)benzamide 1520567 Y 1.01 1.01 0.51 2 5.62159375 2 5.62159375 5.4818748204997 5.4818748204997 Yes 1.02548743524347 0.1397189295003 C25H25ClN2O6 CN1CCC(CC1)Oc2ccc3C=C(NC(=O)c4ccc(OC(=O)C)c(Cl)c4)C(=O)Oc3c2C LHOACILDUINMEK-UHFFFAOYSA-N 2-chloro-4-(8-methyl-7-(1-methylpiperidin-4-yloxy)-2-oxo-2H-chromen-3-ylcarbamoyl)phenyl acetate 1520576 N, Y 1.01 0.51 0.51 2 5.15765625 2 5.15765625 4.38973532327577 4.38973532327577 Yes 1.17493558726707 0.76792092672423 C28H30N2O6 CN1CCC(CC1)Oc2ccc3C=C(NC(=O)c4ccc(OC(=O)C)c(CC=C)c4)C(=O)Oc3c2C MJLSLZFAKOFLLR-UHFFFAOYSA-N 2-allyl-4-((8-methyl-7-((1-methylpiperidin-4-yl)oxy)-2-oxo-2H-chromen-3-yl)carbamoyl)phenyl acetate 1539394 N, Y 0.76 0.26 1.01 4 5.6268125 4 5.6268125 3.05549320853522 3.40051499783199 Yes 1.65469421648997 2.22629750216801 C45H71NO13 CCC(=O)[C@@H](C)[C@@H](OC(=O)C)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)C(O2)C(=CCCC[C@H](O[C@H]3C[C@@H](OC(=O)N)[C@H](OC(=O)C)[C@@H](C)O3)C=C[C@H](C)C[C@H]1C)C NLPPHBISTYDHSR-SOXXUKTMSA-N SID124754298 1539830 N, Y 0.26 0.51 0.26 4 4.98878125 4 4.98878125 5.19464817942363 5.54591689861747 Yes 0.89954129158402 -0.557135648617471 C37H45Cl2F3N4O5 C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O JUEHVKXRGUAEIX-ZXRNXFTDSA-N SID131410332 1532580 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.42944680059524 3 5.42944680059524 5.51662382165181 6.37936872965148 Yes 0.851094682042601 -0.949921929056243 C38H47F3N4O6 C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O UTVLUISVXZSARP-VAQOQGKESA-N SID131410687 1537757 N, Y 1.01 0.676666666666667 1.01 3 5.99650148809524 3 5.99650148809524 6.1695694316288 6.1695694316288 Yes 0.971948132612575 -0.17306794353356 C34H44F3N3O6S2 C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cccs4)cc3C1=O LGFCYAUQAJYOOY-GTEDWBNGSA-N SID131410783 1535650 Y 0.51 1.01 0.51 2 6.4313125 2 6.4313125 4.72268203829577 5.62023095979004 Yes 1.14431462799533 0.81108154020996 C34H43F3N4O7S2 C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O QBAADSDIBGVMBK-GBXOJDCZSA-N SID131410837 1535735 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.15652455357143 3 5.15652455357143 5.5800284038806 6.09402399196919 Yes 0.846160855350551 -0.937499438397761 C36H45F3N4O7S C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O RIWPGCWMYFCJEG-DXCNDIKUSA-N SID131412106 1538817 N, Y 1.01 0.51 1.01 2 5.099625 2 5.099625 4.84467951372853 4.90839870946538 Yes 1.03895899698732 0.19122629053462 C34H43ClFN3O8S2 C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C1=O MRJBAMIQPRJKPV-XHJPHHBRSA-N SID131412178 1535675 N, Y 0.635 0.385 0.635 8 6.51289606584822 8 6.51289606584822 4.83215954737855 4.85206087316577 Yes 1.34229479722063 1.66083519268245 C42H52ClN5O7S C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)OCCCC[C@@H](C)Oc4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4C1=O DVNKZOFDASKPOO-OKUKWLBTSA-N SID131412470 1536811 N, Y 0.135 0.635 0.135 8 5.01099916294643 8 5.01099916294643 5.24395314740058 5.4801586878392 Yes 0.914389427091981 -0.46915952489277 C40H50N4O7S C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4C1=O USSUINMNPXSLJL-VLGWTIBNSA-N SID131412525 1538397 Y 0.343333333333333 1.01 0.343333333333333 3 5.1099765625 3 5.1099765625 5.20526876348804 5.28608128472964 Yes 0.966685203510137 -0.176104722229641 C36H44F4N4O7S C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C1=O HEADYOFXZPTIAZ-RUJGDQLBSA-N SID131412736 1533195 N, Y 0.51 0.51 0.51 2 5.4931875 2 5.4931875 4.12530460404935 4.09041400419381 Yes 1.34294169107771 1.40277349580619 C33H45ClN4O9S2 C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2c(C)onc2C)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C1=O PXOSMEYXQXLIQR-VHKBYXBQSA-N SID131412776 1533465 N, Y 0.51 0.51 0.51 4 4.9692375 4 4.9692375 4.87459812222918 5.1040009213779 Yes 0.973596513117102 -0.1347634213779 C35H46FN3O9S2 COc1ccc(cc1)S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO HDHYOMUMYQWAQB-NAJARDBOSA-N SID131413116 1534579 Y 0.51 1.01 0.51 4 5.11515234375 4 5.11515234375 5.42421434131092 6.53856429312338 Yes 0.782305123026719 -1.42341194937338 C38H48F3N5O7 COc1ccc(NC(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO)cc1 ACQXGQRETPVUSO-BEAGFIRGSA-N SID131413140 1532658 N, Y 0.0933333333333333 0.26 0.0933333333333333 12 5.52228986855159 12 5.52228986855159 5.82451891239592 7.23882785172416 Yes 0.762870727370078 -1.71653798317257 C30H32N4O7S C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc3OCOc3c2)Oc4cc(ccc4S1(=O)=O)C#Cc5ccncc5 OYKBHWDUAQJSNT-GGJMMHKRSA-N SID131414045 1533763 N, Y 0.51 0.51 0.51 2 5.86384375 2 5.86384375 4.15564657389406 3.96500151624939 Yes 1.47890075854165 1.89884223375061 C29H37N3O5S C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc3cc(ccc3S1(=O)=O)C#Cc4ccncc4 IWQNNKDPHUKXGW-LOYIFYEOSA-N SID131423444 1536374 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 6.28527777777778 3 6.28527777777778 4.95824250346712 4.70455389616181 Yes 1.33599867628376 1.58072388161597 C29H37N3O5S C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CCCCC2)Oc3cc(ccc3S1(=O)=O)C#Cc4ccncc4 IWQNNKDPHUKXGW-BERHBOFZSA-N SID131423449 1537293 Y 1.01 1.01 1.01 2 5.04621428571428 2 5.04621428571428 5.31488676817293 5.31488676817293 Yes 0.949449067463198 -0.26867248245865 C27H40N2O5S CC(C)C#Cc1ccc2c(O[C@@H](CN(C)C(=O)C3CCCCC3)[C@H](C)CN([C@H](C)CO)S2(=O)=O)c1 FMUAORITWAJUQQ-OTPAQWSUSA-N SID131423987 1539430 Y 1.01 1.01 0.51 2 8.20064732142857 2 8.20064732142857 4.10401995131717 4.10401995131717 Yes 1.99819869754693 4.0966273701114 C26H38N2O6S C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)Oc3cc(ccc3S1(=O)=O)C4=CCCC4 FQQUNKZNJWRVJP-YDIMBITNSA-N SID131426418 1539971 N, Y 1.01 0.343333333333333 0.676666666666667 3 7.2614375 3 7.2614375 4.86744260993934 4.86744260993934 Yes 1.49183833933082 2.39399489006066 C30H37N3O4 C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)C2CC2)OCc3ccccc3c4c(C1=O)n(C)c5ccccc45 YAQCSVWFCUIVLJ-DYLHXGEVSA-N SID131434283 1535040 N, Y 1.01 0.51 1.01 2 4.9579375 2 4.9579375 5.239882498916 5.239882498916 Yes 0.946192495924417 -0.281944998916 C25H31N3O6S COc1ccc(cc1)S(=O)(=O)N[C@H]2C=C[C@H](CC(=O)N3CCN(CC3)c4ccccc4)O[C@@H]2CO UERFKHYZZPVGCP-YFNKSVMNSA-N SID131438467 1539645 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.79612152777778 3 5.83292708333333 3.99492278568067 3.99492278568067 Yes 1.46008506202943 1.83800429765266 C33H40N6O6 CN1[C@@H]2CC[C@H](CC(=O)N[C@H]3CCN(Cc4ccccc4)C3)O[C@@H]2COc5ccc(NC(=O)Nc6c(C)onc6C)cc5C1=O JZQJXXSKGFWMTL-HLBHGXTFSA-N SID131450656 1537069 Y 1.01 1.01 1.01 2 5.04733482142857 2 5.04733482142857 4.55104636821485 4.55104636821485 Yes 1.10904930713953 0.49628845321372 C26H32N4O6 CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(OC)c4)cc3C(=O)N2C)O1 KVLHGMAWKBJDOE-KJXAQDMKSA-N SID131452053 1536465 Y 1.01 1.01 0.26 4 5.218209375 4 5.218209375 4.83193361020848 4.83193361020848 Yes 1.07994227486392 0.386275764791519 C25H26N4O6 COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)Nc4ccc(cc4)C#N)cc3C(=O)N2C)O1 JVDYZGHDAOZRIF-VCOUNFBDSA-N SID131453265 1531947 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 6.6003125 3 6.6003125 4.33104980078555 4.33104980078555 Yes 1.52395211405855 2.26926269921445 C27H31N3O5S O[C@H]1COC[C@H]2O[C@H](CC(=O)Nc3nccs3)CC[C@@H]2N(Cc4ccc(Oc5ccccc5)cc4)C1 HOVDDXWDVMUCEB-AKAGGGOCSA-N SID131454898 1539078 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.0727125 3 5.1864375 4.76108788712311 4.76108788712311 Yes 1.08933874420325 0.42534961287689 C27H32ClN3O5 O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NC3Cc4ccccc4C3)CC[C@H]2N(C1)C(=O)Nc5ccc(Cl)cc5 NCLXJUWBJLBIJP-JBXUNAHCSA-N SID131455496 1536950 N, Y 1.01 0.51 1.01 2 8.29920758928571 2 8.29920758928571 5.00707440392624 5.00707440392624 Yes 1.65749635810844 3.29213318535947 C24H27Cl2FN2O6S O[C@@H]1COC[C@@H]2O[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)CC[C@H]2N(C1)S(=O)(=O)c4ccc(F)cc4 UOWBHWCQWGKIKE-JRSMBCBASA-N SID131455624 1533244 N, Y 0.676666666666667 0.121111111111111 0.232222222222222 9 5.30773551587302 9 5.30773551587302 4.10082859579591 4.10082859579591 Yes 1.29430806284232 1.20690692007711 C26H24FN3O3S CN1[C@H](CO)[C@H]2CCN([C@H]2c3cc(ccc13)c4ccc(cc4)C#N)S(=O)(=O)c5cccc(F)c5 WSIUBBVGRPFOOV-DNRSQYFGSA-N SID131461713 1538278 Y 1.01 1.01 1.01 6 7.84396875 6 7.84396875 3.9025058399759 3.9025058399759 Yes 2.0099825782832 3.9414629100241 C42H69NO15 COC1[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]2O)N(C)C)OC(=O)C XJSFLOJWULLJQS-HTYUZQQASA-N SID144204134 466079 Y 1.01 1.01 1.01 3 7.37162053571429 3 7.37162053571429 3.51543266131442 3.51543266131442 Yes 2.09693123035332 3.85618787439987 C41H67NO15 CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[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 DMUAPQTXSSNEDD-QALJCMCCSA-N SID144204186 1534356 N, Y 0.994615384615385 0.486923076923077 1.01 65 5.6247734375 65 5.6247734375 4.17775414589573 4.43426666547426 Yes 1.26847884032216 1.19050677202574 C45H73NO15 C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(CC[C@]6(C)[C@H]5CC[C@]34C)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[C@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)N2C1 ZGVSETXHNHBTRK-WWELWOLRSA-N SID144204683, SID144207302 202702 Y 1.01 1.01 1.01 26 6.73921875 26 6.73921875 4.58571782163521 4.44787056770014 Yes 1.51515621855981 2.29134818229986 C48H74O14 CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2 AZSNMRSAGSSBNP-XPNPUAGNSA-N SID144205587 1531633 N, Y 0.984683544303797 0.769493670886076 0.921392405063291 79 6.04868121609403 79 6.04868121609403 3.2524499224545 3.29450016971131 Yes 1.83599359675373 2.75418104638272 C32H37NO12 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O[C@@H]6CCCCO6)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO KMSKQZKKOZQFFG-YXRRJAAWSA-N SID144206155, SID170465822 1532634 N, Y 1.01 0.65 1.01 25 8.034125 25 8.034125 4.561451610965 4.8098682178549 Yes 1.67034202105085 3.2242567821451 C42H67NO16 CO[C@H]1[C@@H](CC(=O)O[C@H](C)CC2OC2\C=C\C(=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C)OC(=O)C FQVHOULQCKDUCY-JXCZFYCESA-N SID144206280 493099 N, Y 0.981428571428571 0.995714285714286 0.967142857142857 70 9.658875 70 9.658875 4.5601568766658 4.30886481901576 Yes 2.24162869008416 5.35001018098424 C39H43N3O11S COc1cc2c(CCN[C@]23CS[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O PKVRCIRHQMSYJX-AIFWHQITSA-N SID144206315, SID144206787 1532493 N, Y 1.01 0.779230769230769 1.01 26 8.4761949404762 26 8.4761949404762 3.01729017630148 2.885625 Yes 2.93738616087544 5.5905699404762 C44H73NO20 CO[C@H]1[C@H](O)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]2O)N(C)C.OC(C(O)C(=O)O)C(=O)O SBOSEZRNJYUXRT-CAVTVSKZSA-N SID144206492, SID144206573 1825939 Y 1.01 1.01 1.01 27 6.88796875 27 6.88796875 4.84440313637788 4.88288394332723 Yes 1.41063536015695 2.00508480667277 C49H76O20 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)[C@@H](CC[C@@H]7[C@@H]6CC[C@]8(C)[C@H]([C@@H](O)C[C@]78O)C9=CC(=O)OC9)C5 XVAPNQFQPDAROQ-IVKIZQIVSA-N SID144206668 1538830 Y 1.01 1.01 1.01 25 6.26153125 25 6.26153125 4.4830562654648 4.4830562654648 Yes 1.39671038666984 1.7784749845352 C50H74O14 CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)\C=C\C=C\4/CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O[C@H]6C[C@@H](C\C=C\3/C)O[C@@]7(C6)O[C@H](C8CCCCC8)[C@@H](C)C=C7)[C@]45O)C)O[C@@H](C)[C@@H]1O QLFZZSKTJWDQOS-YDBLARSUSA-N SID144206992 1533691 N, Y 0.995714285714286 0.81 1.01 70 7.74294955357143 70 7.74294955357143 3.21101401392566 3.17051911966175 Yes 2.44217090682535 4.57243043390968 C47H83NO17 [NH4+].CO[C@H]1CC(O[C@H]2C[C@@H](O[C@H]2[C@]3(C)CC[C@@H](O3)[C@]4(C)CC[C@]5(C[C@H](O)[C@@H](C)[C@H](O5)[C@@H](C)[C@@H]6O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]6OC)O4)[C@H]7O[C@](C)(O)[C@H](C)C[C@@H]7C)O[C@@H](C)[C@@H]1OC WQGJEAMPBSZCIF-VEKNOCPUSA-N SID144206993, SID170466228 1538216 Y 1.01 1.01 1.01 27 7.94813392857144 27 7.94813392857144 4.07774651866931 4.07774651866931 Yes 1.94914860258777 3.87038740990213 C45H76N2O15 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C)OC(=O)C ZPCCSZFPOXBNDL-TXJOLGFOSA-N SID144207139 1538280 Y 1.01 1.01 1.01 5 8.33850892857144 5 8.33850892857144 4.8860307052203 4.33191706116325 Yes 1.92490041033526 4.00659186740819 C38H72N2O12 CCC1OC(=O)C(C)[C@@H](O[C@H]2C[C@@](C)(OC)C(O)C(C)O2)C(C)[C@@H](O[C@@H]3OC(C)CC(C3O)N(C)C)[C@@](C)(O)CC(C)CN(C)C(C)C(O)[C@]1(C)O MQTOSJVFKKJCRP-SVDDJOMXSA-N SID26748826 1538135 Y 1.01 1.01 1.01 3 5.01169940476191 3 5.0116994047619 4.18073421496241 4.18073421496241 Yes 1.19876058775168 0.830965189799493 C30H33ClN4O8S C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O OSDIMHJQQQTDTN-CLWPXKJUSA-N SID85797349 1539348 N, Y 1.01 0.51 1.01 2 5.47931875 2 5.47931875 4.83517358543635 4.83517358543635 Yes 1.13322069067051 0.64414516456365 C30H38N4O7S C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2c(C)onc2C)Oc3ccc(NC(=O)Cc4ccccc4)cc3CC1=O WUWIXJZMNVETNN-VKIDHGPPSA-N SID85801259 1538250 N, Y 1.01 0.61 0.81 5 5.40661049107143 5 5.40661049107143 5.04625535456589 5.04625535456589 Yes 1.07141040458436 0.360355136505539 C37H45F4N5O6 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C1=O YOPXVAOAMXXDLX-QXXCKKGJSA-N SID85804161 1538702 Y 0.343333333333333 1.01 0.343333333333333 3 5.1099765625 3 5.1099765625 5.21522960822449 5.40326898314358 Yes 0.94571944843787 -0.293292420643581 C39H47FN4O7S C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4C1=O HLACSLXCJWOJFV-UBTSJCLPSA-N SID85805553 1532588 Y 1.01 1.01 1.01 2 5.16152232142857 2 5.16152232142857 3.70797004396599 3.70797004396599 Yes 1.39200755675682 1.45355227746258 C33H46F3N3O7S C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1=O CMRLNGHJTMMURI-DNHJLFCISA-N SID85805558 1538944 N, Y 0.176666666666667 0.343333333333333 0.176666666666667 6 5.16152232142857 6 5.16152232142857 4.5015247819934 5.70107350657904 Yes 0.9053597213704 -0.53955118515047 C32H37F3N4O6S C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3CC1=O UFWJLXVSBSSXSD-SYZUXVNWSA-N SID85811243 1531645 N, Y 1.01 0.51 1.01 4 6.72305357142857 4 6.72305357142857 4.77841170484404 4.77841170484404 Yes 1.40696406812606 1.94464186658453 C34H38N4O6S C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)Oc3ccc(NC(=O)Nc4cccc5ccccc45)cc3CC1=O HBSQBWSIYCZVKX-XNSHOJTPSA-N SID85811466 1533914 Y 0.51 1.01 1.01 2 5.58602083333333 2 5.58602083333333 4.5270151089749 4.5270151089749 Yes 1.23393023854922 1.05900572435843 C26H40N8O5 C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccnc(c2)N3CCOCC3)OCc4cnnn4CCCC1=O RIHXBZGHHXCGPP-MIZPHKNDSA-N SID85812902, SID99357490 1534833 Y 1.01 1.01 1.01 3 5.16814583333333 3 5.16814583333333 4.73962810659833 4.73962810659833 Yes 1.09041167726608 0.428517726735 C34H39N5O6S2 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(cc2)C(=O)Nc3ccccc3N)Oc4ccc(NS(=O)(=O)c5cccs5)cc4C1=O PRQRUJNJXSREOQ-LWPQGVMLSA-N SID85813419 1539549 N, Y 1.01 0.343333333333333 1.01 3 5.72714732142857 3 5.72714732142857 4.90823750119321 4.90823750119321 Yes 1.16684396792867 0.81890982023536 C43H53N5O6 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc4ccc(NC(=O)CCCCCC(=O)Nc5ccccc5N)cc4CC1=O FIGGLCUVZRSRTI-YHPNNPEYSA-N SID85813809 1533377 N, Y 1.01 0.676666666666667 1.01 3 5.01468898809524 3 5.01468898809524 5.71048789747267 5.71048789747267 Yes 0.878154209960697 -0.695798909377434 C37H49N5O7S C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)Oc3ccc(NC(=O)CCCCCC(=O)Nc4ccccc4N)cc3CC1=O BAOGBMQKQKDZEH-SBCJZHDBSA-N SID85814559 1534352 N, Y 0.76 0.51 0.76 4 5.11342708333333 4 5.11342708333333 5.18602745209868 5.24033490408334 Yes 0.975782498051581 -0.126907820750005 C34H43ClFN3O8S2 C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C1=O RPNLMNYQLLWISV-RUJGDQLBSA-N SID87539857 1537503 N, Y 0.51 0.51 0.51 2 5.13582142857143 2 5.13582142857143 5.60011560239453 6.09402399196919 Yes 0.842763572204426 -0.95820256339776 C36H45F3N4O7S C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccccc4)cc3C1=O RIWPGCWMYFCJEG-WCPDHXNLSA-N SID87539863 1537441 Y 0.51 1.01 0.51 2 5.12895442708333 2 5.12895442708333 5.25053355814942 5.62023095979004 Yes 0.912587839143703 -0.491276532706705 C36H45F3N4O7S C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O ZUCJYVPDHBVELS-DWAIMSSFSA-N SID87540114 1533798 N, Y 0.61 0.81 0.61 5 5.15307403273809 5 5.1530740327381 5.65888527728932 6.02135198165626 Yes 0.855800167211064 -0.868277948918163 C39H47FN4O7S C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@@H](C)Oc4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4C1=O HLACSLXCJWOJFV-XCYPXZQJSA-N SID87540264 1537200 Y 0.51 1.01 0.51 4 5.34217500000001 4 5.34217500000001 4.69517941593804 5.28474293260688 Yes 1.01086752338298 0.0574320673931297 C35H46F3N5O8S C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4c(C)onc4C)cc3C1=O KOGXUCMRWOSHRU-BHWWUXGHSA-N SID87540637 1538985 Y 0.51 1.01 0.51 2 5.34217500000001 2 5.34217500000001 4.56778565529171 4.64297607228635 Yes 1.15059283460174 0.69919892771366 C35H46F3N5O8S C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4c(C)onc4C)cc3C1=O KOGXUCMRWOSHRU-YEVBJSIWSA-N SID87540704 1539110 N, Y 0.21 0.41 0.21 5 4.9692375 5 4.9692375 4.86043498966787 5.1040009213779 Yes 0.973596513117102 -0.1347634213779 C35H46FN3O9S2 COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H](C)CCCCO[C@H](CN(C)S(=O)(=O)c4ccc(F)cc4)[C@@H](C)CN([C@H](C)CO)C(=O)c3c2 OTOHUSBCCBGSPA-QZCKSCMDSA-N SID87540768 1536431 Y 0.343333333333333 1.01 0.343333333333333 3 5.34217500000001 3 5.34217500000001 4.32537503399385 5.26166650503589 Yes 1.01530094978218 0.0805084949641186 C35H46F3N5O8S C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)onc4C)cc3C1=O KOGXUCMRWOSHRU-BVISUOFCSA-N SID87541152 1537174 Y 0.51 1.01 0.51 2 5.13582142857143 2 5.13582142857143 5.48099552896499 5.90416428324232 Yes 0.869864248721591 -0.76834285467089 C36H44F4N4O7S C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C1=O HEADYOFXZPTIAZ-GZZJDKGESA-N SID87541378 1535096 Y 0.61 1.01 0.61 5 5.1182578125 5 5.1182578125 4.82549328688766 5.47594099345651 Yes 0.934680965082727 -0.357683180956511 C36H45F3N4O7S C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O ZUCJYVPDHBVELS-WCPDHXNLSA-N SID87542798 1537244 Y 0.343333333333333 1.01 0.343333333333333 3 5.120328125 3 5.120328125 4.81898083643227 5.49682963907171 Yes 0.931505697139398 -0.376501514071711 C37H45F4N5O6 C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3C1=O YOPXVAOAMXXDLX-OEDABOJWSA-N SID87543040 1535265 Y 0.343333333333333 1.01 0.343333333333333 3 5.34217500000001 3 5.34217500000001 5.00775102983016 5.26166650503589 Yes 1.01530094978218 0.0805084949641186 C35H46F3N5O8S C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4c(C)onc4C)cc3C1=O KOGXUCMRWOSHRU-UVOQVYJZSA-N SID87543664 1535065 N, Y 0.81 0.81 1.01 5 6.30422321428572 5 6.30422321428572 3.05729911350431 2.89670833793487 Yes 2.17634034180333 3.40751487635085 C33H39N5O12S COC(=O)[C@@H]1C[C@@H](OC(=O)Nc2c(C)onc2C)[C@@H](OC(=O)Nc3c(C)onc3C)[C@H](CN(CC#C)S(=O)(=O)c4ccc(C)cc4)[C@@H]1C(=O)OC AGZFXUXIFFGVQL-FSJVOCHISA-N SID99359766 1538304 N, Y 1.01 0.676666666666667 1.01 3 6.21084375 3 6.21084375 3.01916666666667 3.01916666666667 Yes 2.0571384211979 3.19167708333333 C41H49N3O14S COC(=O)[C@@H]1C[C@@H](OC(=O)NCc2ccc(OC)c(OC)c2)[C@@H](OC(=O)NCc3ccc(OC)c(OC)c3)[C@H](CN(CC#C)S(=O)(=O)c4ccc(C)cc4)[C@@H]1C(=O)OC ZLXRXUUIHGLMKC-KOQZXYEPSA-N SID99359767 1521286 N, Y 0.176666666666667 0.343333333333333 0.176666666666667 6 5.24892633928572 6 5.67718660714286 4.93363374092491 4.786454367126 Yes 1.18609437627454 0.89073224001686 C25H28N6O3 CN1C(=O)N(C2CCN(CC2)C(=O)C(C)(C)O)c3c1cnc4ccc(nc34)c5ccc(C)nc5 HLUSJQCZTNOZHI-UHFFFAOYSA-N 1-(1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl)-3-methyl-8-(6-methylpyridin-3-yl)-1H-imidazo[4,5-c][1,5]naphthyridin-2(3H)-one 1521287 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 4.98075967261905 6 5.35538660714286 4.61506691381541 4.22619212600391 Yes 1.26718957573911 1.12919448113895 C24H26N6O3 COCC(=O)N1CCC(CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5ccc(C)nc5 NUZKZLIMRUWBCW-UHFFFAOYSA-N 1-(1-(2-methoxyacetyl)piperidin-4-yl)-3-methyl-8-(6-methylpyridin-3-yl)-1H-imidazo[4,5-c][1,5]naphthyridin-2(3H)-one 1521290 N, Y 0.152857142857143 0.581428571428571 0.152857142857143 7 4.89596556122449 7 5.05056324404762 5.30050382889027 5.62022345492902 Yes 0.89864100325374 -0.569660210881403 C25H25N7O3 C[C@H](O)C(=O)N1CCC(CC1)N2C(=O)N(C)c3cnc4ccc(nc4c23)c5cccc6[nH]ncc56 YVXILUOSLZRLOG-AWEZNQCLSA-N (S)-1-(1-(2-hydroxypropanoyl)piperidin-4-yl)-8-(1H-indazol-4-yl)-3-methyl-1H-imidazo[4,5-c][1,5]naphthyridin-2(3H)-one 1521551 N, Y 0.734137931034483 0.354827586206897 0.699655172413793 29 4.99340571813718 29 7.1613125 7.1872174654747 7.345 Yes 7.345 0.974991490810075 -0.183687500000002 C20H21NO6 COc1ccc(cc1O)C(=O)c2cn(C)c3c(OC)c(OC)c(OC)cc23 XEHFXGMKBQSIFO-UHFFFAOYSA-N (3-Hydroxy-4-methoxyphenyl)(5,6,7-trimethoxy-1-methyl-1Hindol-3-yl)methanone 1521557 N, Y 1.01 0.41 1.01 45 5.38193303571429 45 5.38193303571429 7.95441176727415 7.95441176727415 Yes 0.676597238510647 -2.57247873155986 C17H15N3O4 COc1cccc(c1)c2noc(Nc3ccc4OCCOc4c3)n2 YVXUUEANAPUISD-UHFFFAOYSA-N N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine 1521558 Y 1.01 1.01 1.01 45 6.42896428571429 45 6.42896428571429 8.02918553628975 8.02918553628975 Yes 0.800699430428792 -1.60022125057546 C16H14ClN3O3 COc1cccc(c1)c2noc(Nc3ccc(OC)c(Cl)c3)n2 VDMRBIVUUAFGRK-UHFFFAOYSA-N N-(3-chloro-4-methoxyphenyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine 1521560 N, Y 1.01 0.254444444444444 1.01 45 5.29341369047619 45 5.2934136904762 5.74152429931118 5.74152429931118 Yes 0.921952675722588 -0.448110608834983 C16H15N3O2 COc1cccc(c1)c2noc(Nc3ccc(C)cc3)n2 MGTPAGSPESQBLB-UHFFFAOYSA-N 3-(3-methoxyphenyl)-N-p-tolyl-1,2,4-oxadiazol-5-amine 1521561 Y 1.01 1.01 1.01 30 5.74521428571429 30 5.74521428571429 4.76981419985459 4.76981419985459 Yes 1.20449435659138 0.975400085859705 C18H17N3O4 CCOC(=O)c1cccc(Nc2onc(n2)c3ccc(OC)cc3)c1 LZOYDFBBNPPNPX-UHFFFAOYSA-N ethyl 3-(3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-ylamino)benzoate 1521562 Y 1.01 1.01 1.01 45 6.143125 45 6.143125 7.75727597775215 7.75727597775215 Yes 0.791917809501489 -1.61415097775215 C17H16FN3O3 COc1ccc(OC)c(c1)c2noc(Nc3ccc(C)c(F)c3)n2 YUYQJKSCTIZPFS-UHFFFAOYSA-N 3-(2,5-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-amine 1521563 N, Y 1.01 0.81 1.01 45 6.77083928571429 45 6.77083928571429 7.91210870168303 7.91210870168303 Yes 0.855756605603008 -1.14126941596874 C18H17N3O5 COc1ccc(OC)c(c1)c2noc(Nc3ccc4OCCOc4c3)n2 MOLIDLVZOJGUHR-UHFFFAOYSA-N N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine 1521564 N, Y 1.01 0.787777777777778 1.01 45 6.42896428571429 45 6.42896428571429 6.93485635199241 6.93485635199241 Yes 0.92705082259811 -0.505892066278116 C17H15N3O5 COc1ccc(OC)c(c1)c2noc(Nc3ccc4OCOc4c3)n2 RTDKDHUEOMHKBP-UHFFFAOYSA-N N-(benzo[d][1,3]dioxol-5-yl)-3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine 1521565 Y 1.01 1.01 1.01 45 5.395625 45 5.395625 7.60783534031768 7.60783534031768 Yes 0.709219476847233 -2.21221034031768 C18H19N3O3 CCc1ccc(Nc2onc(n2)c3cc(OC)ccc3OC)cc1 YWTLDJGPVBFEIU-UHFFFAOYSA-N 3-(2,5-dimethoxyphenyl)-N-(4-ethylphenyl)-1,2,4-oxadiazol-5-amine 1521567 N, Y 1.01 0.587777777777778 1.01 45 5.76754464285714 45 5.76754464285714 5.87920300083652 5.87920300083652 Yes 0.981007909071435 -0.111658357979378 C16H15N3O2 CCOc1ccc(Nc2onc(n2)c3ccccc3)cc1 IFWPFGRJILLKLH-UHFFFAOYSA-N N-(4-ethoxyphenyl)-3-phenyl-1,2,4-oxadiazol-5-amine 1521570 N, Y 1.01 0.898888888888889 1.01 45 6.56912698412698 45 6.56912698412699 5.49552977938974 5.49552977938974 Yes 1.19535827260251 1.07359720473725 C16H14FN3O CCc1ccc(Nc2onc(n2)c3ccccc3F)cc1 OVTHXPPRYCHXFT-UHFFFAOYSA-N N-(4-ethylphenyl)-3-(2-fluorophenyl)-1,2,4-oxadiazol-5-amine 1521571 Y 1.01 1.01 1.01 45 5.61723511904762 45 5.61723511904762 5.13734844458703 5.13734844458703 Yes 1.09341135405488 0.479886674460592 C16H14FN3O2 CCOc1ccc(Nc2onc(n2)c3ccccc3F)cc1 ATXZHUQEIUWNLU-UHFFFAOYSA-N N-(4-ethoxyphenyl)-3-(2-fluorophenyl)-1,2,4-oxadiazol-5-amine 1521572 Y 1.01 1.01 1.01 45 6.6437306547619 45 6.6437306547619 5.04666657243181 5.04666657243181 Yes 1.31645920320045 1.59706408233009 C15H11F2N3O Cc1ccc(Nc2onc(n2)c3ccccc3F)cc1F LHGVQCCCGZTQKA-UHFFFAOYSA-N N-(3-fluoro-4-methylphenyl)-3-(2-fluorophenyl)-1,2,4-oxadiazol-5-amine 1521576 N, Y 1.01 0.543333333333333 1.01 30 5.459375 30 5.459375 4.29072825327455 4.29072825327455 Yes 1.27236559337767 1.16864674672545 C18H19N3O5 COc1ccc(OC)c(Nc2onc(n2)c3cccc(OC)c3OC)c1 ZPSQZFGRKRDQAC-UHFFFAOYSA-N 3-(2,3-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-amine 1521577 N, Y 1.01 0.321111111111111 1.01 45 4.94579947916667 45 4.94579947916666 7.199718162844 7.199718162844 Yes 0.68694348407841 -2.25391868367734 C17H17N3O4 COc1ccc(Nc2onc(n2)c3cccc(OC)c3OC)cc1 BZOJRHMDXDGMQB-UHFFFAOYSA-N 3-(2,3-dimethoxyphenyl)-N-(4-methoxyphenyl)-1,2,4-oxadiazol-5-amine 1521578 Y 1.01 1.01 1.01 45 5.196875 45 5.196875 7.3940173450303 7.3940173450303 Yes 0.702848635254142 -2.1971423450303 C17H17N3O3 COc1cccc(c1OC)c2noc(Nc3ccc(C)cc3)n2 ILCZROCNAGYQPE-UHFFFAOYSA-N 3-(2,3-dimethoxyphenyl)-N-p-tolyl-1,2,4-oxadiazol-5-amine 1521579 Y 1.01 1.01 1.01 45 5.14014583333333 45 5.14014583333334 5.32931250184692 5.32931250184692 Yes 0.964504489378691 -0.189166668513581 C17H17N3O2 CCc1ccc(Nc2onc(n2)c3cccc(OC)c3)cc1 UHRADRDZXRUMQE-UHFFFAOYSA-N N-(4-ethylphenyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine 1521580 Y 1.01 1.01 1.01 45 5.99080357142857 45 5.99080357142857 7.99839732792082 7.99839732792082 Yes 0.74900049670149 -2.00759375649225 C17H17N3O3 CCOc1ccc(Nc2onc(n2)c3cccc(OC)c3)cc1 OTNPQAXKERKOGY-UHFFFAOYSA-N N-(4-ethoxyphenyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-amine 1521639 Y 1.01 1.01 0.51 2 8.2575074404762 2 8.2575074404762 7.3490501354901 7.3490501354901 Yes 1.12361560858035 0.9084573049861 C40H64N6O8S CC[C@H](C)[C@@H]([C@H](CC(=O)NC[C@H]1O[C@@H]([C@@H](OC)[C@@H]1OC)C(=O)N[C@@H](Cc2ccccc2)c3nccs3)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C OWNBPRKSXJUBGZ-UVWQJGIESA-N (2S,3S,4R,5R)-5-((3S,6S,9S,10S)-9-sec-butyl-3,6-diisopropyl-10-methoxy-8-methyl-4,7,12-trioxo-2,5,8,13-tetraazatetradecan-14-yl)-3,4-dimethoxy-N-((S)-2-phenyl-1-(thiazol-2-yl)ethyl)tetrahydrofuran-2-carboxamide 1521640 Y 1.01 1.01 0.51 2 5.4086994047619 2 5.4086994047619 6.53818079860021 6.53818079860021 Yes 0.827248369442441 -1.12948139383831 C40H64N6O7S CC[C@H](C)[C@@H](\C=C\C(=O)NC[C@H]1O[C@H]([C@@H](OC)[C@@H]1OC)C(=O)N[C@@H](Cc2ccccc2)C3=NCCS3)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C JCZQEFDFKSTCJD-UPXBFGQNSA-N (2R,3S,4R,5R)-5-((3S,6S,9S,E)-9-sec-butyl-3,6-diisopropyl-2,8-dimethyl-4,7,12-trioxo-2,5,8,13-tetraazatetradec-10-en-14-yl)-N-((S)-1-(4,5-dihydrothiazol-2-yl)-2-phenylethyl)-3,4-dimethoxytetrahydrofuran-2-carboxamide 1521641 Y 1.01 1.01 0.51 2 5.4086994047619 2 5.4086994047619 6.50714585891424 6.50714585891424 Yes 0.831193817079179 -1.09844645415234 C39H62N6O7S CC[C@H](C)[C@@H](\C=C\C(=O)NC[C@H]1O[C@H]([C@@H](OC)[C@@H]1OC)C(=O)N[C@@H](Cc2ccccc2)C3=NCCS3)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C WDADEFVLQNZNJF-AKEFDPSSSA-N (2R,3S,4R,5R)-5-((3S,6S,9S,E)-9-sec-butyl-3,6-diisopropyl-8-methyl-4,7,12-trioxo-2,5,8,13-tetraazatetradec-10-en-14-yl)-N-((S)-1-(4,5-dihydrothiazol-2-yl)-2-phenylethyl)-3,4-dimethoxytetrahydrofuran-2-carboxamide 1521748 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 5.41532142857143 3 5.41532142857143 4.21113213693973 4.21113213693973 Yes 5.05310601011593 1.2859538130064 1.2041892916317 C22H21Br4N3O8 COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCC(O)c3cc(Br)c(OC[C@H]4CNC(=O)O4)c(Br)c3)C=C1Br WKUSHGVKGFQCSJ-VGDKHQHMSA-N Fostularin 2 FOSTULARIN 2 1521848 N, Y 1.01 0.676666666666667 1.01 3 5.11709970238095 3 5.06891517857143 4.52822604629478 4.14844357716498 Yes 1.22188360147241 0.92047160140645 C27H26O7 COc1cc(OC)c2c(O[C@]3([C@@H](C[C@@H](O)[C@@]23OC)c4ccccc4)c5ccc6OCOc6c5)c1 SKVASQVJEVFEOC-KTWRFPGGSA-N 8beta-O-methyl-4'-demethoxy-3',4'-methylenedioxyrocaglaol 1521851 N, Y 0.76 0.76 0.76 4 5.66734375 4 5.66734375 5.4110825514548 5.4110825514548 Yes 4.39794000867204 1.04735858233697 0.256261198545199 C44H58O6 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 BIIBZAQPPUWOPA-NGFJZNNZSA-N Albatrelin F ALBATRELIN F 1521949 N, Y 0.76 0.545714285714286 0.724285714285714 28 5.13083743463621 28 7.30646428571428 6.94705299066549 7.31 Yes 7.31 0.999516318155169 -0.00353571428571797 C20H23NO5 COc1ccc(Cc2cn(C)c3c(OC)c(OC)c(OC)cc23)cc1O BOTLXQNBAJWCCK-UHFFFAOYSA-N 2-Methoxy-5-((5,6,7-trimethoxy-1-methyl-1H-indol-3-yl)methyl)-phenol 1521961 N, Y 0.76 0.26 0.26 4 5.52028645833333 4 5.52028645833333 4.16930255185233 4.16930255185233 Yes 1.32403115141663 1.350983906481 C25H22FN7O4 CNC(=O)c1cc(n[nH]1)c2ncc(F)c3c(c[nH]c23)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5 RQEHECFCYWRCQF-UHFFFAOYSA-N 3-(3-(2-(4-Benzoylpiperazin-1-yl)-2-oxoacetyl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-methyl-1H-pyrazole-5-carboxamide 1521962 N, Y 0.76 0.76 0.26 4 5.5209734375 4 5.5209734375 4.57554379935636 4.57554379935636 Yes 1.20662672670222 0.94542963814364 C30H31FN8O5 Fc1cnc(c2cc([nH]n2)C(=O)NCCN3CCOCC3)c4[nH]cc(C(=O)C(=O)N5CCN(CC5)C(=O)c6ccccc6)c14 JKSRQPGZNDYFNW-UHFFFAOYSA-N 3-(3-(2-(4-Benzoylpiperazin-1-yl)-2-oxoacetyl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl)-N-(2-morpholinoethyl)-1H-pyrazole-5-carboxamide 1521963 N, Y 0.76 0.26 0.26 4 6.19754129464286 4 6.19754129464286 5.23384376425551 5.23384376425551 Yes 1.18412806606283 0.963697530387349 C26H24FN7O4 CN(C)C(=O)c1cc(n[nH]1)c2ncc(F)c3c(c[nH]c23)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5 OUDOUURDHJHJKX-UHFFFAOYSA-N 3-(3-(2-(4-Benzoylpiperazin-1-yl)-2-oxoacetyl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl)-N,N-dimethyl-1H-pyrazole-5-carboxamide 1521966 N, Y 0.282727272727273 0.100909090909091 0.100909090909091 11 5.76283238636364 11 6.41017708333333 4.52777851756807 4.52777851756807 Yes 1.4157444005844 1.88239856576526 C23H20FN7O3 Cc1ncn(n1)c2ncc(F)c3c(c[nH]c23)C(=O)C(=O)N4CCN(CC4)C(=O)c5ccccc5 BYCDUDVXHQBFLJ-UHFFFAOYSA-N 1-(4-Benzoylpiperazin-1-yl)-2-(4-fluoro-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione 1521994 Y 1.01 1.01 1.01 1 7.23906919642858 1 7.23906919642858 4.72624723110462 4.72624723110462 Yes 1.53167382966901 2.51282196532396 C29H32O14 OC[C@]1(O)C[C@@H](OC(=O)c2ccc(O)cc2)[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](COC(=O)c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)[C@H]13 STNVRHKQTSIGBZ-DDQHOFLSSA-N 6'-O-p-Hydroxybenzoyl-6-O-p-hydroxybenzoyl-5,7-bisdeoxycynanchoside 1522018 N, Y 0.676666666666667 0.968333333333333 0.0516666666666667 24 6.77815587797619 24 6.82426785714286 4.26166477039197 3.946875 No 1.7290306526411 2.87739285714286 C42H54N4O2 CN(CCCN1c2ccccc2CCc3ccccc13)CCOCCOCCN(C)CCCN4c5ccccc5CCc6ccccc46 KMLBRIUEBQEFIQ-UHFFFAOYSA-N N,N'-(2,2'-(ethane-1,2-diylbis(oxy))bis(ethane-1,2-diyl))bis(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropane-1-amine 1522019 N, Y 0.676666666666667 0.926666666666667 0.0516666666666667 24 5.72861569940476 24 5.77472767857143 5.68730868691141 6.09764241602686 No 0.947042690367233 -0.32291473745543 C44H58N4O3 CN(CCCN1c2ccccc2CCc3ccccc13)CCOCCOCCOCCN(C)CCCN4c5ccccc5CCc6ccccc46 JBXPRLQSRAEESY-UHFFFAOYSA-N N,N'-(2,2'-(2,2'-oxybis(ethane-1,2-diyl)bis(oxy))bis(ethane-1,2-diyl))bis(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-methylpropane-1-amine 1522163 N, Y 1.01 0.51 1.01 2 5.276375 2 5.276375 4.41653132318998 4.41653132318998 Yes 1.19468755316989 0.85984367681002 C41H40FN5O4 Fc1ccccc1\C=C\2/CN(C[C@@]3(C[C@H]4CCCN4[C@@]35C(=O)Nc6ccccc56)C2=O)C(=O)C[C@H]7C[C@H]8CCCN8[C@]79C(=O)Nc%10ccccc9%10 PGOMKJLRFYXFBY-JLOSPDJYSA-N (+/-)-Spiro-[2.3']-oxindole-spiro[3.3'']-1''-carbonyl(spiro[2.3']oxindole-hexahydro-1H-pyrrolizine)-5''-(2-fluorophenylmethylidene)tetrahydro-4''-(1H)-pyridinone-4-(2-fluorobenzylidene)hexahydro-1H-pyrrolizine 1522172 N, Y 1.01 0.51 1.01 2 6.06290625 2 6.06290625 4.737804377197 4.737804377197 Yes 1.27968691134246 1.325101872803 C42H43N5O5 COc1ccccc1\C=C\2/CN(C[C@@]3(C[C@H]4CCCN4[C@@]35C(=O)Nc6ccccc56)C2=O)C(=O)C[C@H]7C[C@H]8CCCN8[C@]79C(=O)Nc%10ccccc9%10 GRNVKQKRRGMSRY-LCXIOLFPSA-N (+/-)-Spiro-[2.3']-oxindole-spiro[3.3'']-1''-carbonyl(spiro[2.3']oxindole-hexahydro-1H-pyrrolizine)-5''-(2-methoxyphenylmethylidene)tetrahydro-4''-(1H)-pyridinone-4-(2-methoxyphenylmethylidene)hexahydro-1H-pyrrolizine 1522394 Y 0.26 1.01 0.26 4 5.56762053571429 4 5.56762053571429 3.83531761413568 3.83531761413568 Yes 3.51851393987789 1.45167130753237 1.73230292157861 C26H21F17N4 CCCCCc1cc2ccccc2nc1c3cn(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn3 XFKLVOBPHFNKFQ-UHFFFAOYSA-N 2-(1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-decyl)-1H-(1,2,3)triazol-4-yl)-3-pentyl-quinoline 1522654 N, Y 0.76 0.26 0.26 4 4.8232984375 4 5.11485 5.42555981416845 5.42555981416845 Yes 0.942732211087775 -0.31070981416845 C25H26NO9P COc1ccc(cc1OP(=O)(O)O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4ccccc4 MEKKSAYXENWEGZ-GOTSBHOMSA-N 2-methoxy-5-((2R,3S)-4-oxo-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl)phenyl dihydrogen phosphate 1522656 N, Y 0.81 0.21 0.21 5 4.732 5 5.5285 5.45491907331292 5.45491907331292 Yes 1.0134889126123 0.0735809266870806 C23H24NO9PS COc1ccc(cc1OP(=O)(O)O)[C@H]2[C@@H](C(=O)N2c3cc(OC)c(OC)c(OC)c3)c4cccs4 PUAHMNVFICCSBJ-SFTDATJTSA-N 2-methoxy-5-((2R,3S)-4-oxo-3-(thiophen-2-yl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl)phenyl dihydrogen phosphate 1523207 Y 1.01 1.01 0.81 5 5.07579166666667 5 5.07579166666667 3.5 3.5 Yes 4.58758800173441 1.45022619047619 1.57579166666667 C31H26O11 COC(=O)[C@@]1(CC(=O)c2c(O)c3[C@@H]4C=C[C@@]5(Cc3cc2O1)[C@@H](O)c6cc(C)cc(O)c6C(=C5C4=O)O)[C@@H]7CCC(=O)O7 LRVOEWAKHKWLAP-QUIWDRBMSA-N Xanthoquinodin A4 XANTHOQUINODIN A4 1523209 N, Y 1.01 0.81 0.81 5 5.66121875 5 5.66121875 5.89910229280921 5.89910229280921 Yes 5.42 0.959674619797798 -0.23788354280921 C31H26O11 COC(=O)[C@]12Oc3cc4C[C@@]56C=C[C@H](C(=O)C5=C(O)c7c(O)cc(C)cc7[C@@H]6O)c4c(O)c3C(=O)C1=C(O)CC[C@@H]2O WBRUOKMAVDKRRI-JKGXIFKGSA-N Xanthoquinodin A6 XANTHOQUINODIN A6 1523211 N, Y 1.01 0.41 0.81 5 5.63560267857143 5 5.63560267857143 4.84455003161629 4.84455003161629 Yes 4.77958800173441 1.16328712507717 0.79105264695514 C31H26O11 COC(=O)[C@@]12Oc3c4[C@@H]5C=C[C@@]6(Cc4cc(O)c3C(=O)C1=C(O)CC[C@@H]2O)[C@@H](O)c7cc(C)cc(O)c7C(=C6C5=O)O USDXJUAYCMLRSA-PZDSXNNWSA-N Xanthoquinodin B5 XANTHOQUINODIN B5 1523212 Y 1.01 1.01 0.81 5 5.65980357142857 5 5.65980357142857 4.17907350636183 4.17907350636183 Yes 5.036 1.35432017714276 1.48073006506674 C31H24O11 COC(=O)[C@@]12Oc3cc4C[C@@]56C=C[C@H](C(=O)C5=C(O)c7c(O)cc(C)cc7C6=O)c4c(O)c3C(=O)C1=C(O)CC[C@@H]2O KIWTVJVARRPBPR-SLAVHBLRSA-N Xanthoquinodin A1 XANTHOQUINODIN A1 1523214 N, Y 1.01 0.61 0.81 5 5.362625 5 5.362625 4.14487715755591 4.14487715755591 Yes 4.984 1.29379588252071 1.21774784244409 C31H24O11 COC(=O)[C@@]1(CC(=O)c2c(O)c3[C@@H]4C=C[C@@]5(Cc3cc2O1)C(=O)c6cc(C)cc(O)c6C(=C5C4=O)O)[C@@H]7CCC(=O)O7 JUSHCXMJWBJGNO-CLEZSSNSSA-N Xanthoquinodin A3 XANTHOQUINODIN A3 1524011 N, Y 1.01 0.51 1.01 4 5.72591964285714 4 5.60275892857143 3.98544922786493 3.98544922786493 Yes 4.21748394421391 1.40580361415692 1.6173097007065 C25H36O8 CC\C(=C\C(=O)O[C@@H]1[C@H](O)[C@H]([C@@H]2[C@@H]([C@H](C)OC(=O)C)[C@H](C[C@H]2C1=C)OC(=O)C)[C@@]3(C)CO3)\C QDBZIKDKBOCSPO-QFKYJAFMSA-N Songaricalarin B SONGARICALARIN B 1524082 N, Y 0.21 0.21 0.21 5 4.84912553571428 5 5.43345535714285 4.51868682003637 4.47925937481357 Yes 1.21302539158474 0.954195982329283 C15H10N2O O\N=C\1/c2ccccc2c3[nH]c4ccccc4c13 PIYPLDSLQVNCLT-BMRADRMJSA-N Indeno[1,2-b]indol-10(5H)-one oxime 1524150 N, Y 0.21 0.41 0.41 5 5.54586458333333 5 5.89591145833334 4.82753380657234 4.90601379221568 Yes 4.81093001011738 1.2017722958073 0.989897666117655 C20H26ClN5O2S2 CC(C)(C)OC(=O)N1CCN(CC1)C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2 BKEBLAGWTLOSMB-UHFFFAOYSA-N tert Butyl 4-(((1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl)methylthio)carbonothioyl)-piperazine-1-carboxylate 1524791 N, Y 0.867142857142857 0.152857142857143 0.152857142857143 7 6.98897767857144 7 6.98897767857144 6.94965039682945 6.94965039682945 Yes 5.1 1.00565888634627 0.0393272817419899 C40H56N8O6 CN1CCN(CCCNc2cc3C(=O)N(CC4CCCO4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CC8CCCO8)C(=O)c2c7c35)CC1 DZLGHSZAGSDOCB-UHFFFAOYSA-N rac-4,9-Bis((3-(4-methylpiperazin-1-yl)propyl)amino)-2,7-bis-((tetrahydrofuran-2-yl)methyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 1524792 Y 0.867142857142857 1.01 0.152857142857143 7 6.98897767857144 7 6.98897767857144 5.47249732678995 5.47249732678995 Yes 5.574 1.27710938191925 1.51648035178149 C40H48N8O6 CN1CCN(CCCNc2cc3C(=O)N(Cc4occc4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(Cc8occc8)C(=O)c2c7c35)CC1 JFCWCTBJSWNARY-UHFFFAOYSA-N 2,7-Bis(furan-2-ylmethyl)-4,9-bis((3-(4-methylpiperazin-1-yl)-propyl)amino)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 1524793 N, Y 0.843333333333333 0.51 0.176666666666667 6 6.98897767857144 6 6.98897767857144 6.93114286446904 6.93114286446904 Yes 5.492 1.00834419593324 0.0578348141024003 C42H60N8O6 CN1CCN(CCCNc2cc3C(=O)N(CC4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CC8CCOCC8)C(=O)c2c7c35)CC1 IRTCOTFRPFUKMH-UHFFFAOYSA-N 4,9-Bis((3-(4-methylpiperazin-1-yl)propyl)amino)-2,7-bis-((tetrahydro-2H-pyran-4-yl)methyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 1524794 N, Y 0.987272727272727 0.737272727272727 0.0327272727272727 44 7.74328124999999 44 7.74328125 4.55098354064415 4.55098354064415 No 1.70145226429538 3.19229770935585 C44H66N10O6 CN1CCN(CCCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1 JOVJRDSWNCUWBX-UHFFFAOYSA-N 4,9-Bis((3-(4-methylpiperazin-1-yl)propyl)amino)-2,7-bis(3-morpholinopropyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone, 4,9-bis(3-(4-methylpiperazin-1-yl)propylamino)-2,7-bis(3-morpholinopropyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 1524796 N, Y 0.843333333333333 0.843333333333333 0.176666666666667 6 8.13010267857143 6 8.13010267857144 6.19212814444379 6.19212814444379 Yes 6.478 1.31297390637282 1.93797453412765 C42H62N10O6 CN1CCN(CCCNc2cc3C(=O)N(CCN4CCOCC4)C(=O)c5c(NCCCN6CCN(C)CC6)cc7C(=O)N(CCN8CCOCC8)C(=O)c2c7c35)CC1 MQXJEGMYGYGHHB-UHFFFAOYSA-N 4,9-Bis((3-(4-methylpiperazin-1-yl)propyl)amino)-2,7-bis(2-morpholinoethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 1524797 N, Y 0.81 0.61 0.21 5 8.21450892857144 5 8.21450892857144 6.85055475373269 6.85055475373269 Yes 5.9525 1.19910127338163 1.36395417483875 C40H58N10O6 CN1CCN(CCNc2cc3C(=O)N(CCN4CCOCC4)C(=O)c5c(NCCN6CCN(C)CC6)cc7C(=O)N(CCN8CCOCC8)C(=O)c2c7c35)CC1 ZEYIYXAIEZCREK-UHFFFAOYSA-N 4,9-Bis((2-(4-methylpiperazin-1-yl)ethyl)amino)-2,7-bis(2-morpholinoethyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 1524798 Y 0.843333333333333 1.01 0.176666666666667 6 8.16797767857143 6 8.16797767857144 6.49936241323844 6.49936241323844 Yes 7.2825 1.25673522404817 1.668615265333 C42H62N10O6 CN1CCN(CCNc2cc3C(=O)N(CCCN4CCOCC4)C(=O)c5c(NCCN6CCN(C)CC6)cc7C(=O)N(CCCN8CCOCC8)C(=O)c2c7c35)CC1 CNSGKXWBAVQSJS-UHFFFAOYSA-N 4,9-Bis((2-(4-methylpiperazin-1-yl)ethyl)amino)-2,7-bis(3-morpholinopropyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone 1525024 Y 0.51 1.01 0.51 2 5.56335267857143 2 5.56335267857143 5.59072427229386 5.59072427229386 Yes 0.995104105945973 -0.0273715937224299 C24H21N3O3S COc1ccc(cc1)c2nc3cc4C(=O)N(CCN(C)C)C(=O)c5cccc(c3s2)c45 ISEBLWYWRQLRCH-UHFFFAOYSA-N 5-(2-Dimethylamino-ethyl)-9-(4-methoxy-phenyl)-10-thia-5,8-diaza-cyclopenta[a]phenalene-4,6-dione 1525028 Y 0.51 1.01 0.51 2 6.2898912835249 2 6.2898912835249 6.61840642589805 6.61840642589805 Yes 0.950363407558705 -0.32851514237315 C23H20N2O2S CN(C)CCCN1C(=O)c2ccc3Sc4ccccc4c5ccc(C1=O)c2c35 OZXJJNODTJEUTM-UHFFFAOYSA-N 2-(3-Dimethylamino-propyl)-6-thia-2-aza-benzo[def]chrysene-1,3-dione 1525362 N, Y 0.843333333333333 0.843333333333333 0.843333333333333 6 5.21303125 6 5.21303125 6.16966197863572 6.16966197863572 Yes 6 0.844946006450866 -0.956630728635719 C31H36O14 CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]13OC(C)(C)[C@H]([C@@H](OC(=O)C)[C@H]2OC(=O)c4cocc4)[C@H]3OC(=O)C)OC(=O)c5cocc5 KTFFOTYEMQOLKB-HQRXZHMLSA-N rel-1beta,8beta-difuranoyl-4alpha-hydroxy-5alpha,7beta,11-triacetoxydihydroagarofuran TRIPTERSININ K 1525364 N, Y 0.843333333333333 0.51 0.843333333333333 6 6.77075 6 6.77075 4.21429166666667 4.21429166666667 Yes 6 1.60661637483563 2.55645833333333 C36H45NO17 CC1C(C)c2ccncc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](O)[C@H](OC1=O)[C@]5(C)O NZJBHDRNBSDTHF-FNSNBEEHSA-N wilfordinine A WILFORDININE A 1525365 N, Y 1.01 0.61 1.01 5 6.20481250000001 5 6.20481250000001 5.74401388888889 5.74401388888889 Yes 6 1.08022240545109 0.46079861111112 C39H45NO19 CC1c2ccncc2C(=O)OC[C@]3(C)O[C@]45[C@H](O)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)c6cocc6)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C1(C)O)[C@]5(C)O MNVOPRXPCYEJHJ-XDSLKQLBSA-N hypoglaunine E HYPOGLAUNINE E 1525366 Y 1.01 1.01 1.01 5 6.642375 5 6.642375 5 5 Yes 6 1.328475 1.642375 C38H47NO18 CC1CCc2ccncc2C(=O)OC[C@]3(C)O[C@]45[C@H](OC(=O)C)[C@H]3[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H](OC1=O)[C@]5(C)O WBUSIRVNFDKLKR-WSSFLUSBSA-N wilfordinine E WILFORDININE E 1526562 N, Y 0.51 0.26 0.76 4 5.27640625 4 5.27640625 5.22945586114349 5.22945586114349 Yes 6.24666666666667 1.00897806389482 0.0469503888565104 C30H26Cl2O6 COc1ccc(\C=C\C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1OC(=O)Cc4ccc(Cl)c(Cl)c4 FYZDNTIQBDSAKG-UXBLZVDNSA-N (E)-2-Methoxy-5-(3-(5-methoxy-2,2-dimethyl-2H-chromen-8-yl)-3-oxoprop-1-en-1-yl)phenyl 2-(3,4-dichlorophenyl)acetate 1526840 Y 0.676666666666667 1.01 0.343333333333333 3 5.58801934523809 3 5.58801934523809 6.70884617284768 6.70884617284768 Yes 0.832932996415115 -1.12082682760959 C21H17NO6 COC(=O)c1c2C(=O)c3c(OC)c(OC)c(OC)cc3c2nc4ccccc14 TZDBMXMGYZVXMG-UHFFFAOYSA-N Methyl 1,2,3-trimethoxy-11-oxo-11H-indeno[1,2-b]quinoline-10-carboxylate 1527561 N, Y 1.01 0.41 0.81 5 5.64802767857143 5 5.23895833333333 5.91448727721847 6.46076630033723 Yes 0.810888072682629 -1.2218079670039 C26H35N3O6 CC[C@H](C)[C@H]1[C@@H](OC1=O)C(=O)N[C@H]2C[C@H]2C[C@H](NC(=O)[C@H](C)NC(=O)OCc3ccccc3)C=C RUKLSVWZQBRZFC-HOQRUEGKSA-N Cis-benzyl(S)-1-((S)-1-(2-((2R,3S)-3-sec-butyl-4-oxooxetane-2-carboxamido)cyclopropyl)but-3-en-2-ylamino)-1-oxopropan-2-ylcarbamate 1527715 N, Y 0.867142857142857 0.867142857142857 1.01 7 6.98486502976191 7 6.9848650297619 5.27144831159983 7.2701906806047 Yes 0.960754034745748 -0.285325650842797 C29H39BN4O4 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B3O[C@H]4C[C@H]5C[C@H](C5(C)C)[C@@]4(C)O3 HZCSTPSWJFWZHP-AHDWERFKSA-N N-[(1S)-1-[[[(1S)-1-[(3aR,4R,6R,7aS)-Hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]-amino]carbonyl]-2-phenyl]-2-pyrazinecarboxamide 1527716 Y 0.867142857142857 1.01 1.01 7 7.37525561917702 7 7.37525561917702 6.08183779004188 7.2701906806047 Yes 1.01445146945769 0.105064938572319 C21H27BN2O4 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)B(O)O VYJGIZAZFZWYOU-RBUKOAKNSA-N [(1S)-1-[[(2S)-3-Phenyl-2-[benzoylamino]-1-oxo-propyl]amino]-3-methylbutyl]-boronic acid 1527975 N, Y 1.01 0.26 0.885 8 5.37515625 8 5.37515625 3.82709837135679 3.82709837135679 Yes 5.94125 1.40449910831385 1.54805787864321 C39H46N4O5 COc1cc2C[C@H]3[C@@H]4N(C)[C@@H](Cc5cc(OC)c(OC)cc45)[C@H](C#N)N3[C@@H](CNC(=O)\C=C\c6ccc(cc6)C(C)(C)C)c2cc1OC NOKUTCQVEYYHGF-XLQJYUIASA-N (2E)-N-{[(6S,7R,9R,14aS,15R)-7-Cyano-6,7,9,14,14a,15-hexahydro-2,3,11,12-tetramethoxy-16-methyl-6,15-imino-5Hisoquino[3,2-b][3]benzazocin-9-yl]methyl}-3-(4-tert-Butylphenyl)-2-propenamide 1528113 N, Y 0.76 0.885 0.885 8 7.17633795855978 8 7.17633795855978 6.08183779004188 7.2701906806047 Yes 0.987090748211695 -0.0938527220449181 C31H41BN2O4 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)B3O[C@H]4C[C@H]5C[C@H](C5(C)C)[C@@]4(C)O3 LOHIETXPIOCMNG-UBRBOTQMSA-N N-[(1S)-1-[[[(1R)-1-[(3aS,4S,6S,7aR)-Hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]-amino]carbonyl]-2-phenyl]-benzenecarboxamide 1528136 N, Y 0.867142857142857 0.867142857142857 1.01 7 7.37525561917702 7 7.37525561917702 6.08183779004188 7.2701906806047 Yes 1.01445146945769 0.105064938572317 C31H41BN2O4 CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2)B3O[C@H]4C[C@H]5C[C@H](C5(C)C)[C@@]4(C)O3 LOHIETXPIOCMNG-DTWUHVSUSA-N N-[(1S)-1-[[[(1S)-1-[(3aR,4R,6R,7aS)-Hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]-amino]carbonyl]-2-phenyl]-benzenecarboxamide 1528151 N, Y 0.867142857142857 0.867142857142857 1.01 7 6.98486502976191 7 6.9848650297619 5.27144831159983 7.2701906806047 Yes 0.960754034745748 -0.285325650842796 C29H39BN4O4 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B3O[C@H]4C[C@H]5C[C@H](C5(C)C)[C@@]4(C)O3 HZCSTPSWJFWZHP-RBQIMCTKSA-N N-[(1S)-1-[[[(1R)-1-[(3aS,4S,6S,7aR)-Hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-yl]-3-methylbutyl]-amino]carbonyl]-2-phenyl]-2-pyrazinecarboxamide 1528808 N, Y 1.01 0.26 0.51 4 5.16567578125 4 5.274765625 5.00356288133337 5.00356288133337 Yes 1.05420192572744 0.271202743666629 C27H32O10 COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CC=C(C)C)c(O)c1C(=O)\C=C\c3ccc(O)cc3 ICPKTDGMGYCYPR-NLOMHUDZSA-N xanthohumol-4'-O-beta-D-glucopyranoside XANTHOHUMOL-4'-O-BETA-D-GLUCOPYRANOSIDE 1529151 N, Y 0.343333333333333 0.176666666666667 0.343333333333333 6 5.31469791666667 6 5.31469791666667 4.44135004756787 4.44135004756787 Yes 4.6756240488001 1.19664017916738 0.873347869098798 C20H24ClN7O3 COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c2nc(Cl)c([nH]2)c3ccc(cc3)N=[N+]=[N-] BBBLKNKZNNFAET-GJZGRUSLSA-N methyl(S)-1-((S)-2-(5-(4-azidophenyl)-4-chloro-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylcarbamate 1529419 N, Y 0.721111111111111 0.0544444444444445 0.0544444444444445 45 4.85121458333333 45 5.43178977272727 4.65516266370631 4.36514148530095 No 1.24435594837375 1.06664828742632 C24H27NO4 COc1ccc2c3CN4CCC[C@]4(CO)Cc3c5cc(OC)c(OC)cc5c2c1 KSSDYLDWAFPPIT-XMMPIXPASA-N (R)-(2,3,6-Trimethoxy-9,11,12,13-tetrahydro-10H-9a-azacyclopenta[b]triphenylen-12a-yl)-methanol 1529542 N, Y 0.51 0.51 0.51 2 5.34099285714286 2 5.34099285714286 3.64808718913115 3.64808718913115 Yes 1.46405296261982 1.69290566801171 C18H19N3O2S CCNC(=O)Nc1nc2ccc(cc2s1)c3ccccc3OCC WIVSFJKYGWJWQH-UHFFFAOYSA-N 1-(6-(2-Ethoxyphenyl)benzo[d]thiazol-2-yl)-3-ethylurea 1529566 N, Y 0.51 0.51 0.51 2 5.64076785714286 2 5.64076785714286 5.70746298973221 5.70746298973221 Yes 0.988314399460963 -0.0666951325893503 C17H15N5O CCNC(=O)Nc1nc2ccc(cc2[nH]1)c3cccc(c3)C#N VTXUUBIBZWIWAY-UHFFFAOYSA-N 1-(6-(3-Cyanophenyl)-1H-benzo[d]imidazol-2-yl)-3-ethylurea 1529570 N, Y 0.51 0.51 0.51 2 4.91616160714286 2 4.91616160714286 6.20494283205296 6.20494283205296 Yes 0.792297647247832 -1.2887812249101 C17H18N4O2 CCNC(=O)Nc1nc2ccc(cc2[nH]1)c3ccccc3OC DCKPAFOVVCXKFW-UHFFFAOYSA-N Ethyl-3-(6-(2-methoxyphenyl)-1H-benzo[d]imidazol-2-yl)urea 1529601 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 4.99756250000002 3 4.99756250000002 3.70858119832523 3.70858119832523 Yes 1.34756723197995 1.28898130167479 C23H23N5O4 CC(C)(C)OC(=O)N1CCN(CC1)c2ccc3C(=O)C4=Nc5ccncc5C(=O)N4c3c2 VFMVDDFCFSOCGK-UHFFFAOYSA-N tert-Butyl 4-(6,12-dioxo-6,12-dihydroindolo[2,1-b]-2-azaquinazolin-9-yl)piperazine-1-carboxylate 1530268 N, Y 0.51 0.76 1.01 4 5.89828125 4 5.89828125 4.56141280300227 4.56141280300227 Yes 6.96 1.29308210081706 1.33686844699773 C34H30N2O8S COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=S)NC(=O)c4ccc5ccccc5c4)c6cc7OCOc7cc26 AURSJFCVMWMURN-VQCLQPKNSA-N 4beta-[3-(2-Naphthoyl)-thioureido]-4-deoxypodophyllotoxin 1530269 Y 0.51 1.01 1.01 4 5.38924553571429 4 5.38924553571429 6.49495870168763 6.49495870168763 Yes 4.99666666666667 0.82975824531632 -1.10571316597334 C27H24N2O9S COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=S)NC(=O)c4occc4)c5cc6OCOc6cc25 NRHSXZFXOQDXDR-RNAPXVLBSA-N 4beta-[3-(2-Furoyl)-thioureido]-4'-demethyl-4-deoxypodophyllotoxin 1557486 Y 0.676666666666667 1.01 0.343333333333333 3 5.26542075892857 3 5.1412265625 4.28686886550393 4.28686886550393 Yes 1.19929643844975 0.85435769699607 C20H20O8 COc1cc2OC[C@](O)(Cc3ccc4OCOc4c3)C(=O)c2c(OC)c1OC IXIPQIDMKALZTH-HXUWFJFHSA-N Urgineanin D URGINEANIN D 1557490 Y 1.01 1.01 0.343333333333333 3 5.861421875 3 5.861421875 5.0318575025979 5.0318575025979 Yes 1.16486245327373 0.8295643724021 C32H42O12 CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CCC4=C[C@H](CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1C5=COC(=O)C=C5)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O JTVAVGRVPCYJKO-KKCVIFLDSA-N 14beta-hydroxy-19beta-oxobufa-4,20,22-trienolide-16alpha-O-acetyl-3beta-O-beta-D-glucopyranoside 1557618 N, Y 0.81 0.876666666666667 0.61 15 6.1602125 15 6.305375 5.17086398252165 5.35659430882734 Yes 4.98633546423076 1.17712386573856 0.948780691172661 C29H40O8 C\C=C(/C)\C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)C(C)C MVWXLRYZCZSBKW-RXYGMQKRSA-N 12-O-tiglylphorbol-13-isobutyrate 1557923 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 3.09759890606364 7 6.74313020833333 4.38250229957273 4.38250229957273 Yes 4.30102999566398 1.53864841302896 2.3606279087606 C37H59BO4 COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2 HRPUAXMEELHZQH-HYSNQHMYSA-N Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-oate 1557924 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 3.09759890606364 7 6.74313020833333 4.38250229957273 4.38250229957273 Yes 4.30102999566398 1.53864841302896 2.3606279087606 C36H57BO4 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O IRJAZFPCFJUQSQ-XZIFEFBKSA-N 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-oic acid 1557925 N, Y 0.343333333333333 0.21 0.0766666666666667 15 4.77745911580603 15 6.55331841171251 4.96789279879212 4.96789279879212 No 1.31913442522469 1.58542561292039 C36H58BNO3 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)N GKKVVJURUFQBCM-XZIFEFBKSA-N 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-amide 1558025 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 3.09759890606364 7 6.74313020833333 4.38250229957273 4.38250229957273 Yes 4.30102999566398 1.53864841302896 2.3606279087606 C39H62BNO5 COC(=O)CNC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2 QVCSQXSPYGSBEG-GBTXSSAVSA-N Methyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-oyl]glycinate 1558026 N, Y 0.468333333333333 0.0933333333333333 0.0516666666666667 24 4.15402297729226 24 5.38477048589544 5.02299619638501 5.02299619638501 No 4.755 1.07202360411318 0.361774289510434 C38H60BNO5 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)NCC(=O)O JJGGJZCEGQZKCL-MSBUISITSA-N N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-oyl]glycine 1558027 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 3.09759890606364 7 6.74313020833333 4.38250229957273 4.38250229957273 Yes 4.30102999566398 1.53864841302896 2.3606279087606 C40H64BNO5 COC(=O)[C@H](C)NC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2 POEASYNZAQKRPR-XPCSEUKOSA-N Methyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-oyl]alaninate 1558028 N, Y 0.468333333333333 0.218333333333333 0.0516666666666667 24 4.07389328303932 24 5.49753736089544 4.980467580481 4.980467580481 No 4.60833333333333 1.10381952538772 0.517069780414444 C39H62BNO5 C[C@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2)C(=O)O JNTYEYWDQJWPAX-SFISAJTGSA-N N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-dien-28-oyl]alanine 1558029 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 3.09759890606364 7 6.74313020833333 4.38250229957273 4.38250229957273 Yes 4.30102999566398 1.53864841302896 2.3606279087606 C37H59BO5 COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]3C(=O)C[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2 NSPBGYDGJCZAII-VQGXPHBBSA-N Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-oxoolean-2-en-28-oate 1558030 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 3.09759890606364 7 6.74313020833333 4.38250229957273 4.38250229957273 Yes 4.30102999566398 1.53864841302896 2.3606279087606 C37H57BO5 COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]3C(=O)C=C4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2 RSHJCMDSROQTQR-MCLIAAICSA-N Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-12-oxooleana-2,9(11)-dien-28-oate 1558031 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 3.09759890606364 7 6.74313020833333 4.38250229957273 4.38250229957273 Yes 4.30102999566398 1.53864841302896 2.3606279087606 C37H60BNO5 COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]3\C(=N/O)\C[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2 HOXXTNNDRGVTBL-IYEXNMPBSA-N Methyl 12-hydroxyimino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-olean-2-en-28-oate 1558032 N, Y 0.438571428571429 0.152857142857143 0.152857142857143 7 3.09759890606364 7 6.74313020833333 4.38250229957273 4.38250229957273 Yes 4.30102999566398 1.53864841302896 2.3606279087606 C36H56BNO2 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC=C(B6OC(C)(C)C(C)(C)O6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C#N RYPKGWRRZPYLNY-DLMKDUMGSA-N 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-oleana-2,12-diene-28-nitrile 1558264 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.72478125 3 5.72478125 4.13855095055978 4.21440665628068 Yes 1.35838368645997 1.51037459371932 C27H37FN2 CCCCCCCCn1cc(CN(CC)CC)c2cc(ccc12)c3cccc(F)c3 JPUOOFXMCKMELM-UHFFFAOYSA-N N-Ethyl-N-{[5-(3-fluorophenyl)-1-octyl-1H-indol-3-yl]methyl}ethanamine 1558651 Y 0.91 1.01 0.81 10 6.75753125 10 6.75753125 4.40953208865697 4.40953208865697 Yes 4.45612777536888 1.53248261133715 2.34799916134303 C37H52O10 C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H](O)[C@](O)(COC(=O)c6ccccc6)[C@@H](O)[C@]7(O)[C@@H](O)[C@@H](C)[C@H]1[C@H]7[C@@]5(O2)[C@H](C)C[C@@]4(O3)C(=C)C KUKFFCSAEKBDJN-OOOKLGDUSA-N Genkwadane C 1558653 Y 0.61 1.01 0.81 10 5.3324375 10 5.3324375 5.20418090437242 5.20418090437242 Yes 4.673447777296 1.02464491492212 0.128256595627581 C30H44O8 C[C@@H]1CCCCCCC[C@]23O[C@@H]4[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@@]7(O)[C@@H]([C@@H]1[C@H](C)C7=O)[C@@]5(O2)[C@H](C)C[C@@]4(O3)C(=C)C YTMZOVBDBJZQRD-RSRQXKISSA-N Wikstroelide E WIKSTROELIDE E 1558654 Y 0.61 1.01 0.81 10 6.5777875 10 6.27865625 5.56266741706034 5.56266741706034 Yes 4.62923222077688 1.12871321962262 0.71598883293966 C30H42O9 C[C@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@]78O[C@](C)(OC7=O)[C@H]1[C@H]8[C@@]5(O2)[C@H](C)C[C@@]4(O3)C(=C)C XRYQMTUHMOLDGS-AIOQNSAXSA-N Pimelotide A 1558655 Y 0.61 1.01 0.81 10 5.881850625 10 5.97646875 4.4715143248391 4.4715143248391 Yes 4.623447777296 1.33656482252577 1.5049544251609 C30H42O9 C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@]78O[C@](C)(OC7=O)[C@H]1[C@H]8[C@@]5(O2)[C@H](C)C[C@@]4(O3)C(=C)C XRYQMTUHMOLDGS-STHVRRCPSA-N Pimelotide C 1558656 N, Y 0.91 0.61 0.81 10 7.44783333333333 10 7.44783333333333 5.12256252099249 5.12256252099249 Yes 4.62290888599821 1.4539272683958 2.32527081234084 C29H32O10 C[C@@H]1[C@@H](OC(=O)C)[C@@]2(O[C@]3(O[C@@H]2[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]6(O)[C@@H](C=C(C)C6=O)[C@@]14O3)c7ccccc7)C(=C)C YUNIKDZHTDZEHX-DBRWXJJLSA-N Yuanhuafine 1558657 N, Y 0.91 0.11 0.81 10 8.6660705357143 10 8.64497767857144 5.61301436877147 5.61301436877147 Yes 5.04 1.54016667526607 3.03196330979997 C34H34O10 C[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@]3(O[C@]4(O[C@@H]3[C@@H]5[C@@H]6O[C@]6(CO)[C@@H](O)[C@@]7(O)[C@@H](C=C(C)C7=O)[C@@]15O4)c8ccccc8)C(=C)C QKMXESBAFIKRAD-MGAVNPOISA-N Genkwadaphnine 1559862 N, Y 0.249130434782609 0.379565217391304 0.0534782608695652 46 5.7600220302795 46 5.81676053571429 4.70612612902269 4.70612612902269 No 1.23599758617652 1.1106344066916 C35H55NO3 CC(=CCC\C(=C\CC\C(=C\CC[C@]1(C)CCc2c3CN(CCCCCO)COc3c(C)c(C)c2O1)\C)\C)C UUVXVAJYFCFUML-YNJYCQHRSA-N 5-((R)-5,6,8-trimethyl-8-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-9,10-dihydrochromeno[5,6-e][1,3]oxazin-2(1H,3H,8H)-yl)pentan-1-ol 1560036 N, Y 0.51 0.26 0.51 4 5.16569464285714 4 5.16569464285714 4.67935777847576 4.67935777847576 Yes 1.10393239572713 0.48633686438138 C33H51NO3 CC(=CCC\C(=C\CC\C(=C\CC[C@]1(C)CCc2c3CN(CCCO)COc3c(C)c(C)c2O1)\C)\C)C IOKSXJXWSYWRHJ-WVDUUOQXSA-N 3-((R)-5,6,8-trimethyl-8-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-9,10-dihydrochromeno[5,6-e][1,3]oxazin-2(1H,3H,8H)-yl)propan-1-ol 1560855 Y 0.926666666666667 1.01 0.121111111111111 36 5.6268125 36 5.6268125 6.05568913538947 6.05568913538947 Yes 4.66421359700864 0.929177897708931 -0.428876635389471 C47H69N3O12 CC(=O)OC[C@H]1OC([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C)n2cc(CO[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@@]56C)C(=O)O)C(=C)C)C3(C)C)nn2 PJGOPTBWRQDOAG-NEKUTPNESA-N 3{1N(2,3,4,6-tetraacetylgalactoso-1yl)-1H-1,2,3-triazol-4yl}methyloxy betulinic acid 1560858 Y 0.926666666666667 1.01 0.121111111111111 36 5.6268125 36 5.6268125 5.34901621182341 5.34901621182341 Yes 4.48470497019779 1.05193408977945 0.27779628817659 C47H69N3O12 CC(=O)OC[C@H]1OC([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)n2cc(CO[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@@]56C)C(=O)O)C(=C)C)C3(C)C)nn2 PJGOPTBWRQDOAG-WVRPNOAMSA-N 3{1N(2,3,4,6-tetraacetylglucoso-1yl)-1H-1,2,3-triazol-4yl}methyloxy betulinic acid 1560867 N, Y 0.148888888888889 0.954444444444444 0.121111111111111 36 5.20369791666667 36 5.20369791666667 4.96890420766979 4.96890420766979 Yes 4.68990733749571 1.04725261328936 0.234793708996879 C40H57N3O4 COc1cccc(c1)n2cc(CO[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@@]56C)C(=O)O)C(=C)C)C3(C)C)nn2 MITHWKIKAGALMC-BJMSDPACSA-N 3{1N(3-methoxyphenyl)-1H-1,2,3-triazol-4yl}methyloxy betulinic acid 1562417 Y 1.01 1.01 1.01 8 6.52983035714286 8 6.3434099702381 6.33241098856063 6.33241098856063 Yes 8.6 1.00173693427311 0.0109989816774698 C30H44O9 C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]5(C)[C@H](CC[C@]45O)C6=COC(=O)C=C6)C2)[C@H](O)[C@H](O)[C@H]1O MOHPUIQBYKQHCJ-SDTRJBJHSA-N Gamabufotalin rhamnoside 1562577 N, Y 1.01 0.232222222222222 0.454444444444444 9 5.10257773860042 9 5.10257773860042 4.21627178266454 4.21627178266454 Yes 1.21021082169797 0.88630595593588 C15H20BN3O4 CC(C)C[C@H](NC(=O)CN1C=Cc2ncccc2C1=O)B(O)O YVMYATWMIRGYBP-ZDUSSCGKSA-N (R)-3-methyl-1-(2-(5-oxo-1,6-naphthyridin-6(5H)-yl)acetamido)butylboronic acid, R-1-[(5-Oxo-5H-1,6-naphthyridin-6-yl)acetamido]-3-methylbutylboronic acid 1562580 N, Y 1.01 0.51 0.343333333333333 6 5.57486561407601 6 5.57486561407601 3.90105887207093 3.90105887207093 Yes 1.42906472239844 1.67380674200508 C16H26BN3O4 CC(C)C[C@H](NC(=O)CN1C=CC2=C(CCCN2C)C1=O)B(O)O WVXHIILUMHJUCL-AWEZNQCLSA-N (R)-3-methyl-1-(2-(1-methyl-5-oxo-1,2,3,4-tetrahydro-1,6-naphthyridin-6(5H)-yl)acetamido)butylboronic acid, R-1-[(1-Methyl-1,2,3,4-tetrahydro-5-oxo-5H-1,6-naphthyridin-6-yl)-acetamido]-3-methylbutylboronic acid 1562845 N, Y 1.01 0.565555555555556 0.898888888888889 9 6.4990625 9 6.4990625 6.41272526610181 6.41272526610181 Yes 5.70854240822657 1.01346342316496 0.08633723389819 C47H49NO12 CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C3=C(C)[C@H](C[C@]3([C@@H](OC(=O)C)[C@@H]4C(=C)C(=O)C=C[C@@]14C)C(C)(C)O)OC(=O)[C@H](O)[C@@H](NC(=O)c5ccccc5)c6ccccc6 JVCIQGHPRVNPIL-RQNMKQIJSA-N (2S,3aS,4S,4aS,8aR,9R,10R)-2-((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy)-10-(benzoyloxy)-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-6-oxo-2,3,3a,4,4a,5,6,8a,9,10-decahydrobenzo[f]azulene-4,9-diyl diacetate 1562846 Y 1.01 1.01 0.898888888888889 9 6.5681875 9 6.5681875 6.15919306854641 6.15919306854641 Yes 5.2371412796018 1.06640389851428 0.40899443145359 C45H53NO13 CC(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)C3=C(C)[C@H](C[C@]3([C@@H](OC(=O)C)[C@@H]4C(=C)C(=O)C=C[C@@]14C)C(C)(C)O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5 HFGXTMXXFSIWSC-HSEKQGDDSA-N (2S,3aS,4S,4aS,8aR,9R,10R)-10-(benzoyloxy)-2-((2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyloxy)-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-6-oxo-2,3,3a,4,4a,5,6,8a,9,10-decahydrobenzo[f]azulene-4,9-diyl diacetate 1562847 Y 1.01 1.01 0.306296296296296 27 6.46890625 27 6.46890625 5.44107164555326 5.44107164555326 Yes 5.57761487494131 1.18890297195163 1.02783460444674 C49H53NO14 CC(=O)O[C@H]1CC(=O)C(=C)[C@H]2[C@H](OC(=O)C)[C@@]3(C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c5ccccc5)C(=C3[C@@H](OC(=O)c6ccccc6)[C@H](OC(=O)C)[C@]12C)C)C(C)(C)O QGRHHHWLIONRNH-NASAAGNCSA-N (2S,3aS,4S,4aS,8S,8aS,9R,10R)-2-((2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyloxy)-10-(benzoyloxy)-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-6-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-4,8,9-triyl triacetate 1562848 Y 1.01 1.01 0.279230769230769 26 6.46890625 26 6.46890625 5.49074404848424 5.49074404848424 Yes 5.51306056422999 1.17814747744175 0.978162201515761 C47H57NO15 CC(=O)O[C@H]1CC(=O)C(=C)[C@H]2[C@H](OC(=O)C)[C@@]3(C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(=C3[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)C)[C@]12C)C)C(C)(C)O HNEGFQLKJGWBNH-ORMWVESRSA-N (2S,3aS,4S,4aS,8S,8aS,9R,10R)-10-(benzoyloxy)-2-((2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyloxy)-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-6-oxo-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-4,8,9-triyl triacetate 1562849 Y 1.01 1.01 0.898888888888889 9 5.97000000000001 9 5.97000000000001 5.36652492388477 5.36652492388477 Yes 4.18736422454517 1.11245174198844 0.603475076115242 C47H59NO15 CC(=O)O[C@H]1C[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c2ccccc2)C(=C)[C@H]3[C@H](OC(=O)C)[C@@]4(C[C@H](O)C(=C4[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)C)[C@]13C)C)C(C)(C)O ANTVFLPJVGQXMF-NMUPXHSBSA-N (2S,3aS,4S,4aR,6S,8S,8aS,9R,10R)-10-(benzoyloxy)-6-((2S,3R)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoyloxy)-2-hydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-5-methylene-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulene-4,8,9-triyl triacetate 1562850 N, Y 1.01 0.89 0.33 25 5.51806250000001 25 5.51806250000001 5.14694898782011 4.59994553694695 Yes 4.59994553694695 1.19959300728209 0.918116963053061 C49H61NO17 CC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)C)[C@@]4(C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c5ccccc5)C(=C4[C@@H](OC(=O)c6ccccc6)[C@H](OC(=O)C)[C@]13C)C)C(C)(C)O LMDATNCLRPYCJU-RDRXDDIJSA-N (1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetrakis(acetyloxy)-5-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-8-yl benzoate 1563063 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 8.58282142857144 3 8.58282142857144 4.79553650083593 4.79553650083593 Yes 1.78975208030954 3.78728492773551 C37H48O15 CCC(=O)O[C@@H]1C[C@H](OC(=O)\C(=C\C)\C)[C@]23CC[C@@](O)(C2[C@@]4(C)[C@H](O[C@]5(C)[C@H]6C[C@H](OC7OC=C[C@]67O)[C@]45O)[C@@H]8OC[C@]1([C@@H]38)C(=O)OC)C(=O)OC ZSNTWOTXJLRTKI-USLCQPGXSA-N 1-tigloyl-3-propanoylazadirachtinin 1563064 Y 0.343333333333333 1.01 0.343333333333333 3 8.41546726190477 3 8.41546726190477 4.69921253991669 4.69921253991669 Yes 1.79082499257502 3.71625472198808 C37H48O15 CCC(=O)O[C@@H]1C[C@H](OC(=O)\C(=C\C)\C)[C@]23CC[C@@](O)(C2[C@@](C)([C@H](O)[C@@H]4OC[C@]1([C@@H]34)C(=O)OC)C56OC5(C)C7C[C@H]6O[C@@H]8OC=CC78O)C(=O)OC YGZNSMYENXMHII-RMPCGMHFSA-N 3-deacetyl-3-propanoyladirachtin-A 1563095 N, Y 0.867142857142857 0.152857142857143 0.581428571428571 7 6.04432410714286 7 4.93615625 3.31927763865861 3.31927763865861 Yes 4.87875643188167 1.48711761634824 1.61687861134139 C23H26O9 COc1c(O)c(C(=O)O)c2C[C@@H](C)[C@@H](C)[C@@H](O)c3cc4OCOc4c(OC)c3c2c1OC CYOQLUBFWYSAMW-VHCOLVSPSA-N Neglignan B 1563293 N, Y 1.01 0.343333333333333 1.01 3 7.7554296875 3 7.7554296875 5.67596732022151 5.67596732022151 Yes 1.36636263916991 2.07946236727849 C39H45NO16 C[C@@H]1[C@@H](C)c2ncccc2C(=O)OCC3(C)O[C@]45[C@H](O)[C@H]3[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H](OC(=O)c6ccccc6)[C@@H](O)[C@@H](OC1=O)C5(C)O VXQHTUMJTUETTQ-OWKYXKTCSA-N Euoluchumine EUOLUCHUMINE 1563467 N, Y 0.295714285714286 0.367142857142857 0.152857142857143 14 5.44476371173469 14 5.4447637117347 2 2 Yes 2 2.72238185586735 3.4447637117347 C40H61NO12 CC(CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C2=C(O)C(=NC2=O)Cc3ccc(O)cc3 KOMHLFKWLYKZGV-GVNXYXTPSA-N 1,2-dehydrovirgineone 1563754 N, Y 0.127647058823529 0.127647058823529 0.127647058823529 17 5.15857142857143 17 5.15857142857143 4.038354822204 4.038354822204 Yes 1.27739429933402 1.12021660636743 C19H28F2NO8P C[C@H](NP(=O)(O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)Oc2ccccc2)C(=O)OCC(C)(C)C SLURYJXIGGSWJV-FZRLLXMJSA-N 2-deoxy-2,2-difluoro-beta-D-ribofuranose-1-O-phenyl-(neopentoxy-alaninyl)-phosphate 1563756 N, Y 0.127647058823529 0.127647058823529 0.127647058823529 17 4.94069642857143 17 4.94069642857143 4.52073957298648 4.52073957298648 Yes 1.09289560896062 0.41995685558495 C20H28F2NO8P C[C@H](NP(=O)(O[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)Oc2ccccc2)C(=O)OC3CCCCC3 KXKKXLASIXMZTN-SLWOCORMSA-N 2-deoxy-2,2-difluoro-beta-D-ribofuranose-1-O-phenyl-(cyclohexoxy-alaninyl)-phosphate 1564260 N, Y 0.422698412698413 0.978253968253968 0.248095238095238 63 6.30190200302343 63 6.90096428571428 5.45147203685462 5.45147203685462 Yes 5.52400876240388 1.26589006401581 1.44949224885966 C26H16FN5OS Fc1ccc(cc1)c2cc(nc3cc(nn23)c4ccccc4)C(=O)Nc5nc6ccccc6s5 OUUZYPPEPPBCND-UHFFFAOYSA-N N-(Benzo[d]thiazol-2-yl)-7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide 1564261 Y 0.81 1.01 1.01 5 5.4277680952381 5 5.42776809523809 6.02441642561785 6.02441642561785 Yes 5.618 0.90096163873357 -0.596648330379756 C27H19N5O2S COc1ccc(cc1)c2cc(nc3cc(nn23)c4ccccc4)C(=O)Nc5nc6ccccc6s5 LOXILYUETNEBQX-UHFFFAOYSA-N N-(Benzo[d]thiazol-2-yl)-7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carboxamide 1564570 N, Y 0.795714285714286 0.438571428571429 0.224285714285714 14 4.8623237457483 14 5.1435 4.61172500893297 5.69 Yes 5.69 0.903954305799649 -0.546499999999999 C17H21N3O4 CN1CCC2(CC1)Oc3ccc(\C=C\C(=O)NO)cc3C(=O)N2C YCBXDXNOBZEMGN-GQCTYLIASA-N (E)-3-{1'-Methyl-3,4-dihydro-3-methyl-4-oxospiro[2H-(1,3)-benzoxazine-2,4'-piperidin]-6-yl}-N-hydroxyacrylamide 1564811 N, Y 0.26 0.51 0.26 4 6.01252455357143 4 5.91816517857143 4.31197501996831 4.31197501996831 Yes 1.37249523737151 1.60619015860312 C30H29N5O4S COC(=O)c1ccc2nc3c(c(NCCCNC(=S)Nc4ccccc4)c5cc(ccc5n3C)C(=O)OC)c2c1 ZZUGCTCRSHXZFE-UHFFFAOYSA-N Dimethyl 5-methyl-11-(3-(3-phenylthioureido)propylamino)-5H-indolo[2,3-b]quinoline-2,9-dicarboxylate 1565500 Y 1.01 1.01 0.676666666666667 3 5.7690234375 3 5.7690234375 7.36316072447701 7.36316072447701 Yes 4.96666666666667 0.783498235794624 -1.59413728697701 C47H76O15 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)CO[C@H]3O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C7[C@@H]8CC(C)(C)CC[C@@]8(CC[C@@]67C)C(=O)O)C4(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O REBFRRXQWKRNMZ-QHRXCMGISA-N Oleanolic acid 3beta-O-alpha-L-rhamnopyranosyl-(1->3)-alpha-Lrhamnopyranosyl-(1->2)-beta-D-xylopyranoside 1565503 Y 1.01 1.01 0.676666666666667 3 5.52571205357143 3 5.52571205357143 5.13029039550245 5.13029039550245 Yes 5.26666666666667 1.07707588217923 0.39542165806898 C42H68O12 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)[C@H](O)[C@H](O)[C@H]1O ZPTRSDWYPNFCCG-ATFLSEEHSA-N Oleanolic acid 3-O-alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranoside 1565505 Y 1.01 1.01 0.676666666666667 3 5.65978125 3 5.65978125 5.42547337365541 5.42547337365541 Yes 4.69897000433602 1.04318662358244 0.234307876344589 C55H82O16 C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)O[C@@H]8COC(O[C@@H]8[C@@H]2O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)c%10ccccc%10)[C@H](O)[C@H](O)[C@H]1O HRQMNJCBWTULAP-UKJALTHWSA-N Oleanolic acid 3-O-2,3-di-O-(alpha-L-rhamnopyranosyl)-4,6-di-O-benzylidene-beta-D-galactopyranoside 1565507 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.50543080357143 3 5.50543080357143 5.07125 5.07125 Yes 4.69897000433602 1.08561613084968 0.434180803571431 C42H68O12 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O XGGQPJCEOWYBLJ-GBTPTISPSA-N Oleanolic acid 3-O-alpha-L-rhamnopyranosyl-(1->3)-beta-Dglucopyranoside 1565509 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.50389873222795 3 6.50389873222795 5.21528749691998 5.21528749691998 Yes 5.20333333333333 1.2470834515008 1.28861123530797 C59H96O25 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C6=CC[C@@H]7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]6(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O NVSLBOBPSCMMSO-XNCQHSBTSA-N (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-((2S,3R,4S,5S,6R)-6-(((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)methyl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)10-((2S,3R,4S,5R)-4,5-dihydroxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 1565510 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 6.14852368427943 3 6.14852368427943 5.60250265204297 5.60250265204297 Yes 5.01 1.09746020058328 0.546021032236459 C53H86O21 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C6=CC[C@@H]7[C@@]8(C)CC[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]6(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O XPZZGRWYXQODIS-DONWFASLSA-N 28-O-alpha-L-Rhamnopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyloleanate 3-O-beta-D-xylopyranoside 1565562 Y 0.76 1.01 0.51 4 5.12958928571429 4 5.12958928571429 6.17964506345912 6.17964506345912 Yes 5.3325 0.830078302724226 -1.05005577774483 C28H30N4O9 CCCNC(=O)OCc1cn(nn1)[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)c5cc6OCOc6cc25 QYLYMJWKPOFEIK-LVEBQJTPSA-N 4'-O-demethyl-4beta-[(4-hydroxymethyl)-1,2,3-triazol-1-yl]-4-desoxypodophyllotoxinpropylcarbamate 1565563 N, Y 0.933076923076923 0.933076923076923 0.163846153846154 13 5.00446033653846 13 5.964890625 6.68908411789966 6.67923859261804 Yes 7.11 0.89304949093935 -0.71434796761804 C30H32N4O9 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](c4cc5OCOc5cc24)n6cc(COC(=O)NC7CCCC7)nn6 BKAKSMHUXDYGQW-ULBKPHCJSA-N 4'-O-demethyl-4beta-[(4-hydroxy methyl)-1,2,3-triazol-1-yl]-4-desoxypodophyllotoxin cylcopentyl carbamate 1565566 Y 0.76 1.01 0.51 4 7.45884375000001 4 7.45884375000001 7.40156144738949 7.40156144738949 Yes 4.63 1.00773921867942 0.0572823026105205 C40H43N7O12S COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](c4cc5OCOc5cc24)n6cc(COC(=O)N[C@@H](CCSC)C(=O)N7CCN(CC7)c8ccc(cc8)[N+](=O)[O-])nn6 SDYWEPLZNVZWKQ-BAVVFRCRSA-N 4-Nitrophenyl piperazinyl N-[1-oxyl-(4'-O-demethyl-4beta-[(4-hydroxy methyl)-1,2,3-triazol-1-yl]-4-desoxypodophyllic)]-L-methionine amide 1565568 N, Y 0.76 0.76 0.51 4 5.905140625 4 5.905140625 5.08342429442744 5.08342429442744 Yes 5.5075 1.16164622171581 0.82171633057256 C31H34N4O9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](c4cc5OCOc5cc24)n6cc(COC(=O)NC7CCCC7)nn6 MTSMCUUYRFOKIC-GVQBMFDGSA-N 4beta-[(4-Hydroxy methyl)-1,2,3-triazol-1-yl]-4-desoxypodophyllotoxin cyclopentyl carbamate 1565640 Y 1.01 1.01 0.676666666666667 3 5.7690234375 3 5.7690234375 7.12427183558812 7.12427183558812 Yes 5.11 0.809770257316937 -1.35524839808812 C46H74O15 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]1O QDYPTQWAAOGCJD-OVCPMTGBSA-N Oleanolate 3beta-O-beta-D-xylopyranosyl-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside 1565642 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.51437789889462 3 6.51437789889461 5.65137332706165 5.65137332706165 Yes 5.30666666666667 1.15270705400057 0.863004571832962 C53H86O21 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H]1O VDRZQZWUCOHKED-VGWCBNMJSA-N Oleanolic acid 3beta-O-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl(1->3)-alpha-L-rhamnopyranosyl-(1->2)-beta-D-xylopyranoside 1565905 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 4.98572380952381 3 4.98572380952381 4.92458320472787 4.92458320472787 Yes 5.78333333333333 1.0124153866945 0.0611406047959404 C30H48O3 C[C@@H](C[C@H](O)\C=C(\C)/CO)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C NICYEWKTZSBFFV-FLELFTEASA-N 23,26-dihydroxytirucall-7,24-dien-3-one 1566406 N, Y 0.76 0.26 0.51 4 5.48619642857143 4 5.48619642857143 5.26586771801919 5.26586771801919 Yes 1.04184091252393 0.22032871055224 C42H40F2N4O5 COc1cccc(c1)c2cc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCC(C)CC6)c(OC)cc45)c(F)c3)c7cc(F)ccc7n2 BGNDGDOLSKHSRL-UHFFFAOYSA-N 6-fluoro-N-(3-fluoro-4-(6-methoxy-7-(3-(4-methylpiperidin-1-yl)propoxy)quinolin-4-yloxy)phenyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide 1566537 N, Y 0.76 0.26 0.51 4 5.5577734375 4 5.75020535714286 4.75457842842685 4.75457842842685 Yes 1.20940382910992 0.99562692871601 C41H38F2N4O4 COc1cc2c(Oc3ccc(NC(=O)c4cc(nc5ccc(F)cc45)c6ccc(C)cc6)cc3F)ccnc2cc1OCCCN7CCCCC7 YCHICXJMFVCFQB-UHFFFAOYSA-N 6-fluoro-N-(3-fluoro-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinolin-4-yloxy)phenyl)-2-p-tolylquinoline-4-carboxamide 1566545 N, Y 0.676666666666667 0.51 0.343333333333333 6 6.39370089285714 6 6.12675892857143 6.11972160434687 7.266 Yes 7.19 0.843209321300774 -1.13924107142857 C40H36F2N4O4 COc1cc2c(Oc3ccc(NC(=O)c4cc(nc5ccccc45)c6ccc(F)cc6)cc3F)ccnc2cc1OCCCN7CCCCC7 NDHAEGOOGOUGQD-UHFFFAOYSA-N N-(3-fluoro-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinolin-4-yloxy)phenyl)-2-(4-fluorophenyl)quinoline-4-carboxamide 1566883 Y 1.01 1.01 1.01 4 7.04405357142857 4 7.04405357142857 4.51437039270162 4.51437039270162 Yes 5.79666666666667 1.5603623448392 2.52968317872695 C28H32O8 COc1ccc(cc1)C(=O)O[C@@H]2[C@H]3CC[C@H]4[C@@]56CO[C@@H](O)[C@@H]5C(C)(C)CC[C@@H]6OC(=O)[C@@]24C(=O)C3=C ARSKZKONWQCEAX-WOLJLMSGSA-N (1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-19-yl 4-methoxybenzoate 1566884 Y 1.01 1.01 1.01 4 6.29507790178572 4 6.01322321428572 4.86905346371214 4.86905346371214 Yes 6.26 1.23498812635778 1.14416975057358 C27H29NO9 CC1(C)CC[C@@H]2OC(=O)[C@@]34[C@H](OC(=O)c5ccc(cc5)[N+](=O)[O-])[C@@H](CC[C@H]3[C@]26CO[C@@H](O)[C@H]16)C(=C)C4=O SXOHKHDATQGTTP-SUVBAOSJSA-N (1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-19-yl 4-nitrobenzoate 1566885 N, Y 1.01 0.955945945945946 0.118108108108108 37 6.81700405405405 37 6.721625 6.17834225893457 6.17834225893457 Yes 6.19666666666667 1.08793341616512 0.543282741065431 C27H29ClO7 CC1(C)CC[C@@H]2OC(=O)[C@@]34[C@H](OC(=O)c5ccc(Cl)cc5)[C@@H](CC[C@H]3[C@]26CO[C@@H](O)[C@H]16)C(=C)C4=O OIDMCHAEMTWKOT-SUVBAOSJSA-N (1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-19-yl 4-chlorobenzoate 1566886 N, Y 1.01 0.51 1.01 4 6.80724947916667 4 5.73118541666667 5.84381190500055 5.84381190500055 Yes 6.27666666666667 0.980727222202771 -0.11262648833388 C27H29ClO7 CC1(C)CC[C@@H]2OC(=O)[C@@]34[C@H](OC(=O)c5ccccc5Cl)[C@@H](CC[C@H]3[C@]26CO[C@@H](O)[C@H]16)C(=C)C4=O WEWQKNPXTIYEHC-XFTZAICZSA-N (1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-19-yl 2-chlorobenzoate 1566888 N, Y 1.01 0.76 1.01 4 6 4 6 4.17569878751081 4.17569878751081 Yes 5.98 1.43688525090592 1.82430121248919 C27H26F4O7 CC1(C)CC[C@@H]2OC(=O)[C@@]34[C@H](OC(=O)c5cc(F)c(F)c(F)c5F)[C@@H](CC[C@H]3[C@]26CO[C@@H](O)[C@H]16)C(=C)C4=O SGUHUSKYIYCGBZ-OVSINFSOSA-N (1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{8,12}]nonadecan-19-yl 2,3,4,5-tetrafluorobenzoate 1567533 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.50672916666667 3 5.50672916666667 4.12996653118156 4.12996653118156 Yes 1.33335927182229 1.37676263548511 C28H18Cl2N6O4 Clc1ccc(cc1)C2Nc3cc4C5=C(C(Nc4cc3C6=C2C(=O)NC(=O)N6)c7ccc(Cl)cc7)C(=O)NC(=O)N5 BHEVBOVAKKAORB-UHFFFAOYSA-N 5,12-Bis-(4-chloro-phenyl)-1,5,6,8,12,13-hexahydro-1,3,6,8,10,13-hexaaza-dibenzo[a,h]anthracene-2,4,9,11-tetraone 1567593 N, Y 1.01 0.898888888888889 0.454444444444444 9 7.21155 9 7.21155 6.1577532312896 6.1577532312896 Yes 5.44174129448547 1.17113332235461 1.0537967687104 C48H72N6O16 CN(CCO)[N+](=NOc1cc(NCCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]45C)C(=O)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C2(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] GXQJIYQERWLFMT-FXHVKUIHSA-N 1-(5-(3-((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)-3-oxopropylamino)-2,4-dinitrophenoxy)-3-(2-hydroxyethyl)-3-methyltriaz-1-ene 2-oxide 1567597 N, Y 1.01 0.898888888888889 0.454444444444444 9 5.97509375 9 5.97509375 5.93762930098653 5.93762930098653 Yes 5.1275 1.00630966453349 0.0374644490134699 C47H70N6O16 CN(CCO)[N+](=NOc1cc(NCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]45C)C(=O)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C2(C)C)c(cc1[N+](=O)[O-])[N+](=O)[O-])[O-] HSJIFXHHWUCOGC-IVGJYKJQSA-N 1-(5-(2-((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)-2-oxoethylamino)-2,4-dinitrophenoxy)-3-(2-hydroxyethyl)-3-methyltriaz-1-ene 2-oxide 1567598 Y 1.01 1.01 0.51 8 5.97509375 8 5.97509375 6.03366104325759 6.03366104325759 Yes 5.06 0.990293241062483 -0.0585672932575898 C48H72N6O16 C[C@H](Nc1cc(ON=[N+]([O-])N(C)CCO)c(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C5[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]45C)C(=O)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C2(C)C QGZOHXOGTKMINO-AWXAZCMFSA-N 1-(5-((S)-1-((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yloxy)-1-oxopropan-2-ylamino)-2,4-dinitrophenoxy)-3-(2-hydroxyethyl)-3-methyltriaz-1-ene 2-oxide 1567657 N, Y 0.121111111111111 0.232222222222222 0.121111111111111 9 5.14797916666667 9 5.36590625 5.21289144336419 5.61151047275715 Yes 0.95623206551079 -0.245604222757151 C21H17F3N4O4 CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)ccn1 OUNLWXRDCKWIDY-UHFFFAOYSA-N N-methyl-4-(4-(3-(4-(trifluoromethoxy)phenyl)ureido)phenoxy)picolinamide 1568334 N, Y 0.41 0.81 0.41 5 7.45901546701534 5 7.45901546701534 6.28467249056459 6.28467249056459 Yes 5.44086935978117 1.18685826162204 1.17434297645075 C50H62N12O12S2 CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)c3cnc4ccccc4n3)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c5cnc6ccccc6n5)C(=O)N[C@@H](C)C(=O)N2C GULVULFEAVZHHC-IITWSDOJSA-N triostin TRIOSTIN 1568335 Y 0.343333333333333 1.01 0.343333333333333 6 6.90778605944417 6 6.90778605944416 6.11323680995041 6.11323680995041 Yes 5.18213994844239 1.12997194026583 0.794549249493753 C48H60N14O10S4 CSC[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)CNC(=O)[C@@H](CN(C)C1=O)NC(=O)c3cnc4ccccc4n3)C(=O)N(C)[C@@H](CSC)C(=O)N(C)C[C@@H](NC(=O)c5cnc6ccccc6n5)C(=O)NCC(=O)N2C IFZKGDBQHJEUON-BAWVVKEJSA-N N,N'-((1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylthiomethyl)-3,6,10,13,16,19,23,26-octaoxo-28,29-dithia-2,5,9,12,15,18,22,25-octaazabicyclo[12.12.4]triacontane-7,20-diyl)diquinoxaline-2-carboxamide 1568436 Y 0.343333333333333 1.01 0.343333333333333 9 6.59774109499371 9 6.59774109499371 5.68998927156158 5.68998927156158 Yes 5.06974094481544 1.1595348919143 0.907751823432129 C52H68N14O10S2 CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](CN(C)C1=O)NC(=O)c3cnc4ccccc4n3)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)C[C@@H](NC(=O)c5cnc6ccccc6n5)C(=O)N[C@@H](C)C(=O)N2C HCOHSYKPXZZWNI-ZWYPQFCXSA-N N,N'-((1R,4S,7R,11S,14R,17S,20R,24S)-11,24-diisopropyl-2,4,9,12,15,17,22,25-octamethyl-3,6,10,13,16,19,23,26-octaoxo-28,29-dithia-2,5,9,12,15,18,22,25-octaazabicyclo[12.12.4]triacontane-7,20-diyl)diquinoxaline-2-carboxamide 1568438 Y 0.343333333333333 1.01 0.343333333333333 9 6.59774109499371 9 6.59774109499371 6.03480709292747 6.03480709292747 Yes 5.04963514562388 1.09328119248848 0.562934002066239 C52H64N10O14S2 CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)c3nc4ccccc4cc3O)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c5nc6ccccc6cc5O)C(=O)N[C@@H](C)C(=O)N2C CCWNJHFUQLIZBG-KOPQPNPPSA-N N,N'-((1R,4S,7R,11S,14R,17S,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl)bis(3-hydroxyquinoline-2-carboxamide) 1568439 Y 0.343333333333333 1.01 0.343333333333333 6 7.08536227389462 6 7.08536227389462 6.13838548893023 6.13838548893023 Yes 5.33146714169561 1.15427131232995 0.946976784964386 C48H56N10O14S4 CSC[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)CNC(=O)[C@@H](COC1=O)NC(=O)c3nc4ccccc4cc3O)C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC(=O)c5nc6ccccc6cc5O)C(=O)NCC(=O)N2C HWSKCSXHYYOCIG-ZRBWWFCKSA-N N,N'-((1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-11,24-bis(methylthiomethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexaazabicyclo[12.12.4]triacontane-7,20-diyl)bis(3-hydroxyquinoline-2-carboxamide) 1568440 Y 0.343333333333333 1.01 0.343333333333333 9 6.59774109499371 9 6.59774109499371 5.93490099063091 5.93490099063091 Yes 5.04817696468409 1.11168511579371 0.662840104362799 C48H60N14O12S2 CN1C[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@H]4CSSC[C@H](N(C)C(=O)CNC(=O)[C@@H](CN(C)C(=O)[C@H](CN)N(C)C4=O)NC(=O)c5nc6ccccc6cc5O)C(=O)N(C)[C@@H](CN)C1=O BYZHBOCLVQKPRZ-ZRBWWFCKSA-N N,N'-((1R,7R,11S,14R,20R,24S)-11,24-bis(aminomethyl)-2,9,12,15,22,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-28,29-dithia-2,5,9,12,15,18,22,25-octaazabicyclo[12.12.4]triacontane-7,20-diyl)bis(3-hydroxyquinoline-2-carboxamide) 1568441 Y 0.343333333333333 1.01 0.343333333333333 9 6.59774109499371 9 6.59774109499371 6.03480709292747 6.03480709292747 Yes 5.04817696468409 1.09328119248848 0.562934002066239 C50H64N14O12S2 CN1C[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N(C)[C@H]4CSSC[C@H](N(C)C(=O)CNC(=O)[C@@H](CN(C)C(=O)[C@H](CCN)N(C)C4=O)NC(=O)c5nc6ccccc6cc5O)C(=O)N(C)[C@@H](CCN)C1=O ZSFYVSZGRMBYGN-XYTQFZDWSA-N N,N'-((1R,7R,11S,14R,20R,24S)-11,24-bis(2-aminoethyl)-2,9,12,15,22,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-28,29-dithia-2,5,9,12,15,18,22,25-octaazabicyclo[12.12.4]triacontane-7,20-diyl)bis(3-hydroxyquinoline-2-carboxamide) 1569136 N, Y 0.51 0.51 0.51 2 5.996625 2 5.996625 4.80399757693679 4.80399757693679 Yes 1.24825729071739 1.19262742306321 C20H16BrClN2O4S CCOC(=O)[C@@H]1CS[C@]2(N1C(=O)c3ccc(Cl)cc3)C(=O)Nc4ccc(Br)cc24 ZZEPVIBLHIVGMP-JXFKEZNVSA-N (2'S,4'R)-Ethyl 5-Bromo-3'-(4-chlorobenzoyl)-2-oxospiro-[indoline-3,2'-thiazolidine]-4'-carboxylate 1569137 N, Y 0.51 0.51 0.51 2 5.996625 2 5.996625 5.09833355161671 5.09833355161671 Yes 1.17619315003398 0.89829144838329 C20H16BrClN2O4S CCOC(=O)[C@@H]1CS[C@@]2(N1C(=O)c3ccc(Cl)cc3)C(=O)Nc4ccc(Br)cc24 ZZEPVIBLHIVGMP-OXJNMPFZSA-N (2'R,4'R)-Ethyl 5-Bromo-3'-(4-chlorobenzoyl)-2-oxospiro-[indoline-3,2'-thiazolidine]-4'-carboxylate 1569147 N, Y 0.51 0.51 0.51 2 5.286875 2 5.286875 3.92182351974082 3.92182351974082 Yes 1.34806550406669 1.36505148025918 C20H23BrN2O4S CCOC(=O)[C@@H]1CS[C@]2(N1C(=O)C3CCCCC3)C(=O)Nc4ccc(Br)cc24 BVPJHPRCIYGNSB-JXFKEZNVSA-N cis/trans-(2'S,4'R)-Ethyl 5-Bromo-3'-(cyclohexanecarbonyl)-2-oxospiro[indoline-3,2'-thiazolidine]-4'-carboxylate 1569151 Y 0.51 1.01 0.51 2 7.76451116071429 2 7.76451116071429 4.58905762001947 4.58905762001947 Yes 1.69196201129445 3.17545354069482 C20H16BrClN2O4S CCOC(=O)[C@@H]1CS[C@]2(N1)C(=O)N(C(=O)c3ccc(Cl)cc3)c4ccc(Br)cc24 PNSVEVLDPHCSFX-YWZLYKJASA-N (2'S,4'R)-Ethyl 5-Bromo-1-(4-chlorobenzoyl)-2-oxospiro-[indoline-3,2'-thiazolidine]-4'-carboxylate 1569154 Y 0.51 1.01 0.51 2 5.90924107142857 2 5.90924107142857 5.54736350875458 5.54736350875458 Yes 1.06523415350425 0.361877562673991 C20H14BrClN2O4S CCOC(=O)C1=N[C@@]2(SC1)C(=O)N(C(=O)c3ccc(Cl)cc3)c4ccc(Br)cc24 XORGUVWERYALFX-FQEVSTJZSA-N Ethyl 5-Bromo-1-(4-chlorobenzoyl)-2-oxo-5'H-spiro-[indoline-3,2'-thiazole]-4'-carboxylate 1569157 N, Y 0.51 0.51 0.51 2 5.21178125 2 5.21178125 3.86007566228295 3.86007566228295 Yes 1.35017593072712 1.35170558771705 C21H18BrClN2O4S CCOC(=O)[C@@H]1CS[C@]2(N1C(=O)Cc3ccc(Cl)cc3)C(=O)Nc4ccc(Br)cc24 KUHHJZFKWCKQAS-UWJYYQICSA-N (2'S,4'R)-Ethyl 5-Bromo-3'-(2-(4-chlorophenyl)acetyl)-2-oxospiro[indoline-3,2'-thiazolidine]-4'-carboxylate 1569623 Y 1.01 1.01 0.343333333333333 3 7.09240625 3 7.09240625 6.17131944444445 6.17131944444445 Yes 5.13333333333333 1.14925281600594 0.92108680555555 C49H72N2O14 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)c9cccc(OC)c9OC NYLSEXHIWAXVFO-FUZASSJSSA-N methyl 2-{2-[1-(2,3-dimethoxyphenyl)-N-{3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]propyl}formamido]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]butanamido}acetate 1569624 N, Y 1.01 0.343333333333333 0.343333333333333 3 6.9683125 3 6.9683125 5.62151388888889 5.62151388888889 Yes 5.26666666666667 1.23957934423556 1.34679861111111 C49H73N3O12 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)c9ccc(cc9)N(C)C WEHMBEOWMQCQFH-MDIZTPSQSA-N methyl 2-(2-{1-[4-(dimethylamino)phenyl]-N-{3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]propyl}formamido}-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]butanamido)acetate 1569625 N, Y 1.01 0.343333333333333 0.343333333333333 3 7.27046875 3 7.27046875 5.34352524699958 5.34352524699958 Yes 4.98666666666667 1.36061278162434 1.92694350300042 C45H66N4O12 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)c9cnccn9 HUHOPSLEQWXOAW-TXMYLJLTSA-N methyl 2-[2-(1-pyrazin-2-yl-N-{3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]propyl}formamido)-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]butanamido]acetate 1569628 Y 0.343333333333333 1.01 0.343333333333333 3 6.191 3 6.191 5.1718337035222 5.1718337035222 Yes 4 1.19706091782953 1.0191662964778 C32H46N2O8 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(C(C)C)C(=O)c5ccccc5 DJWMXJMWUFAZPN-JEFIFBMFSA-N methyl 2-{2-[1-phenyl-N-(propan-2-yl)formamido]-4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]butanamido}acetate 1569905 N, Y 0.275151515151515 0.998636363636364 0.112272727272727 264 5.30328972199675 264 5.64399071428571 3.91277756951615 3.91277756951615 Yes 5.8112232711324 1.44245120352794 1.73121314476956 C24H25N7OS CN1CCN(CCCN2c3c(sc4ncccc34)C(=O)n5nnc(c6ccccc6)c25)CC1 VCHXEXBDVDSHGI-UHFFFAOYSA-N 4-(3-(4-methylpiperazin-1-yl)propyl)-3-phenylpyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazolo[1,5-a]pyrimidin-10(4H)-one 1569973 N, Y 0.676666666666667 0.76 0.676666666666667 12 5.19145089285714 12 5.27641517857143 4.89648901343428 4.89648901343428 Yes 4.81125 1.07759154857588 0.37992616513715 C27H24BrClN2 [Br-].Clc1cccc(C[n+]2ccc3c4ccccc4n(CCCc5ccccc5)c3c2)c1 DFGPEJCHGMYTFP-UHFFFAOYSA-M 2-(3-Chlorobenzyl)-9-(3-phenylpropyl)-beta-carboliniumbromide 1570573 N, Y 0.76 0.76 0.76 4 5.2413871596196 4 5.2413871596196 6.52986497871205 6.52986497871205 Yes 7.0125 0.802679255498696 -1.28847781909245 C21H17NO5 COc1cc(cc(OC)c1OC)C2=C(C(=O)C2=O)c3ccc4[nH]ccc4c3 INTLVOCGDBFKDJ-UHFFFAOYSA-N 3-(1H-Indol-5'-yl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione 1570588 N, Y 0.885 0.76 0.76 8 5.52246484375 8 5.52246484375 5.85653367510635 5.85653367510635 Yes 7.44 0.94295792530378 -0.334068831356347 C20H18O7 COc1ccc(cc1O)C2=C(C(=O)C2=O)c3cc(OC)c(OC)c(OC)c3 VEARKAVNDZTULA-UHFFFAOYSA-N 3-(3'-Hydroxy-4'-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)cyclobut-3-ene-1,2-dione 1571797 N, Y 0.843333333333333 0.176666666666667 0.843333333333333 6 5.9689125 6 5.9689125 5.65916432157844 5.65916432157844 Yes 5.166 1.05473390783874 0.309748178421559 C24H32O8 CC(=O)O[C@H]1C[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@H]1[C@]45CCCC(C)(C)[C@H]4[C@H](O)[C@]3(O)OC5)C(=O)C2=C CJGVLHMZHOIFNY-PTHGTLMLSA-N 11beta,14beta-diacetoxy-6beta,7beta-dihydroxy-7alpha,20-epoxy-ent-kaur-16-en-15-one 1572430 Y 0.76 1.01 1.01 8 6.61938411458333 8 6.61938411458333 4.77600232350433 4.77600232350433 Yes 6.84150749891599 1.38596752392835 1.843381791079 C29H25N3O7 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN6C(=O)C7=C(CCCC7)C6=O)c(O)ccc5nc34)C2=O HWSPJWHPRGKXQK-LJAQVGFWSA-N 10-Hydroxy-9-(3,4,5,6-tetrahydrophthalamidemethyl)camptothecin 1572434 Y 0.76 1.01 1.01 8 6.80947395833333 8 6.80947395833333 5.43148310896818 5.43148310896818 Yes 7.05875 1.25370434220625 1.37799084936515 C30H27N3O7 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5c(CN6C(=O)C7=C(CCCC7)C6=O)c(OC)ccc5nc34)C2=O IRZLPXMWGQLHNS-PMERELPUSA-N 10-Methoxy-9-(3,4,5,6-tetrahydrophthalamidemethyl)camptothecin 1572520 N, Y 0.26 0.51 0.135 8 6.23367075892857 8 6.39497767857142 4.93262285452037 5.66698104293435 Yes 1.12846286764004 0.727996635637075 C21H22N2O5S CC(C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C3=NC=C(C)C(=O)N3 XZVWLQOEWVMFTF-UHFFFAOYSA-N 2-(3-isopropoxy-5-(4-(methylsulfonyl)phenoxy)phenyl)-5-methylpyrimidin-4(3H)-one 1572522 N, Y 0.51 0.26 0.26 4 4.66370424107143 4 5.27478794642857 5.37051362582225 5.82401667015882 Yes 0.905695887420035 -0.54922872373025 C22H24N2O5S CCC1=CN=C(NC1=O)c2cc(OC(C)C)cc(Oc3ccc(cc3)S(=O)(=O)C)c2 NAUIDAPUPIGNQX-UHFFFAOYSA-N 5-ethyl-2-(3-isopropoxy-5-(4-(methylsulfonyl)phenoxy)phenyl)pyrimidin-4(3H)-one 1572528 N, Y 0.51 0.26 0.26 4 6.676453125 4 6.248375 5.44747972888551 5.28309927354611 Yes 1.18271012458299 0.965275726453889 C21H21FN4O4 CC(C)Oc1cc(Oc2cnc(C(=O)N(C)C)c(F)c2)cc(c1)C3=NC=CC(=O)N3 XXRSPMIUQRJYFO-UHFFFAOYSA-N 3-fluoro-5-(3-isopropoxy-5-(6-oxo-1,6-dihydropyrimidin-2-yl)phenoxy)-N,N-dimethylpicolinamide 1572537 N, Y 0.51 0.26 0.26 4 5.51368080357143 4 5.26633928571428 4.44144652412315 4.578 Yes 1.15035807901142 0.688339285714284 C21H23N5O4 CC(C)Oc1cc(Oc2cnc(nc2)C(=O)N(C)C)cc(c1)C3=NC=C(C)C(=O)N3 RCESBHOQGDBZSX-UHFFFAOYSA-N 5-(3-isopropoxy-5-(5-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenoxy)-N,N-dimethylpyrimidine-2-carboxamide 1572815 Y 1.01 1.01 0.51 2 5.31984375 2 5.31984375 5.76149033737605 5.76149033737605 Yes 0.923345078874646 -0.44164658737605 C32H42O11 C[C@@H]1CC(=O)[C@@]2(C)[C@@H]3[C@H](OC(=O)[C@@]2(C)O)[C@H]4[C@@H]5[C@@H](O)C(=O)[C@H]6C[C@@H]7O[C@@H]7[C@H](OC(=O)C)[C@]6(C)[C@H]5C[C@H](OC(=O)C)[C@]4(C)[C@@H]13 LBWAMPMYKKUWTN-ZUPKAEOISA-N Taccalonolide AK 1572818 Y 1.01 1.01 0.676666666666667 3 7.4669494047619 3 7.52802083333333 4.53561919756045 4.53561919756045 Yes 1.65975592425889 2.99240163577288 C30H40O10 C[C@@H]1C=C2OC(=O)[C@@](C)(O)[C@]2(C)[C@@H]3[C@H](O)[C@H]4[C@@H]5[C@@H](O)C(=O)[C@H]6C[C@@H]7O[C@@H]7[C@H](O)[C@]6(C)[C@H]5C[C@H](OC(=O)C)[C@]4(C)[C@@H]13 LOEZWMNSGZLOSK-HGMIYKCISA-N Taccalonolide AN 1572842 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.35803720238095 3 5.35803720238095 3.62925187298499 3.62925187298499 Yes 1.47634757517507 1.72878532939596 C33H39NO9 C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)[C@H](OC(=O)C)[C@@H](NC(=O)c3ccccc3)c4ccccc4)O[C@@H]5O[C@@]6(C)CC[C@@H]1[C@@]25OO6 AYDJPUKCCJONBH-CQXOXZBNSA-N (2R,3S)-[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12Hpyrano[4,3-j]-1,2-benzodioxepin-10-yl]-2-acetoxy-3-benzamido-3-phenylpropanoate 1573584 N, Y 0.81 0.61 0.81 5 5.11135677083333 5 5.1306796875 4.64840867419266 4.64840867419266 Yes 5.0175 1.10374970169573 0.48227101330734 C44H54N4O6 CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@@H]6C[C@@H]7\C(=C/C)\CN(C)[C@@H](Cc8c6[nH]c9ccccc89)[C@@]7(CO)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC RCZOPNYUVDGBLR-IWAIBNHUSA-N Ervachinine A 1573585 N, Y 0.81 0.41 0.81 5 5.2221875 5 5.2221875 5.47605624975189 5.47605624975189 Yes 4.93 0.953640222420397 -0.25386874975189 C42H52N4O4 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(CCc4c3[nH]c5cc([C@@H]6C[C@@H]7\C(=C/C)\CN(C)[C@@H](Cc8c6[nH]c9ccccc89)[C@@]7(CO)C(=O)OC)c(OC)cc45)C2 FEQZUIYQDAAUOE-JVUPKHTPSA-N Ervachinine B 1573977 N, Y 0.581428571428571 0.438571428571429 0.438571428571429 7 6.98172242683342 7 6.43846776494565 6.08867119186117 6.08867119186117 Yes 7.21666666666667 1.05745039632819 0.349796573084483 C16H18O4Se COc1ccc([Se]c2cc(OC)c(OC)c(OC)c2)cc1 KAXFQBKENUGFCF-UHFFFAOYSA-N 1,2,3-trimethoxy-5-(4-methoxy-phenylselanyl)benzene 1573979 N, Y 0.373636363636364 0.555454545454546 0.555454545454546 11 5.52142003767615 11 6.31100343093759 4.67103661772232 4.67103661772232 Yes 4.8875 1.35109269043045 1.63996681321527 C14H14O2Se2 COc1ccc([Se][Se]c2ccc(OC)cc2)cc1 RLDSFBXSHHFHGA-UHFFFAOYSA-N 1,2-Bis(4-methoxyphenyl)diselane, bis(4-methoxyphenyl)diselenide 1574092 N, Y 0.51 0.51 0.51 2 5.35261875 2 5.35261875 6.0431212855037 6.0431212855037 Yes 0.885737435526888 -0.6905025355037 C20H25F3N6O4S ON(C=O)[C@@H](CCCc1ncccn1)CS(=O)(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F SEFFUKHXSNXXNA-KRWDZBQOSA-N (S)-N-hydroxy-N-(5-(pyrimidin-2-yl)-1-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-ylsulfonyl)pentan-2-yl)formamide 1574762 N, Y 0.343333333333333 0.51 0.343333333333333 6 5.41613928571429 6 5.41613928571429 4.7295572774458 4.7295572774458 Yes 1.1451683462092 0.686582008268489 C26H47N3O5 CCCCCCCCCCCCOCC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)N(CC)CC)C(=O)NC1=O YJMHQIJECLUNEY-RBZQAINGSA-N 5-Dodecyloxymethyl-3'-diethylamino-2',3'-dideoxyuridine 1574854 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 6 3.90771697323468 6 6.74313020833333 4.47691295338006 4.47691295338006 Yes 4.45154499349597 1.50620087514596 2.26621725495327 C19H15NO5Se COC(=O)C1=CC=C(Cn2c3ccccc3c4oc(cc24)C(=O)OC)[Se]1 NJIKACBKMJQBBC-UHFFFAOYSA-N Methyl 4-((5-(methoxycarbonyl)selenophen-2-yl)methyl)-4H-furo[3,2-b]indole-2-carboxylate 1574857 N, Y 0.343333333333333 0.51 0.343333333333333 6 4.5280262208238 6 6.74313020833333 4.83441699551202 4.83441699551202 Yes 4.88577249674799 1.39481766148705 1.90871321282131 C17H15NO3Se OCC1=CC=C(Cn2c3ccccc3c4oc(CO)cc24)[Se]1 OBTPIFJHKUQDDB-UHFFFAOYSA-N (5-((2-(Hydroxymethyl)-4H-furo[3,2-b]indol-4-yl)methyl)selenophen-2-yl)methanol 1575131 N, Y 0.676666666666667 0.676666666666667 1.01 3 5.42753660714286 3 5.42753660714286 5.54904781880662 5.54904781880662 Yes 0.978102331132931 -0.12151121166376 C27H25NO5 Oc1ccc(cc1)C2=C(C(=O)Oc3cc(OCCN4CCOCC4)ccc23)c5ccccc5 IWPCBUZILGTJQG-UHFFFAOYSA-N 7-(2-morpholinoethoxy)-4-(4-hydroxyphenyl)-3-phenyl-2H-chromen-2-one 1575225 N, Y 0.26 0.76 0.26 4 5.741125 4 5.741125 5.13120468293882 5.13120468293882 Yes 1.11886493615995 0.609920317061181 C35H24N6O6 O=C1NCc2coc(n2)c3coc(n3)c4cccc(c4)c5cccc(c5)c6occ(n6)c7occ(n7)C(=O)N[C@H]1Cc8ccccc8 IKZCXIGWSAXIQE-SANMLTNESA-N (12S)-12-benzyl-3,7,18,22-tetraoxa-11,14,35,36,37,38-hexaazaheptacyclo[27.3.1.1^{2,5}.1^{6,9}.1^{16,19}.1^{20,23}.1^{24,28}]octatriaconta-1(33),2(38),4,6(37),8,16,19(36),20,23(35),24,26,28(34),29,31-tetradecaene-10,13-dione 1575226 N, Y 0.26 0.76 0.26 4 5.55436458333333 4 5.55436458333333 6.4117685881102 6.4117685881102 Yes 0.866276520589527 -0.85740400477687 C35H31N7O8 CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)c2coc(n2)c3coc(n3)c4cccc(c4)c5cccc(c5)c6occ(n6)c7occ(CNC1=O)n7 DSQNLMRYDOAVKC-DEOSSOPVSA-N tert-butyl N-{2-[(12S)-10,13-dioxo-3,7,18,22-tetraoxa-11,14,35,36,37,38-hexaazaheptacyclo[27.3.1.1^{2,5}.1^{6,9}.1^{16,19}.1^{20,23}.1^{24,28}]octatriaconta-1(33),2(38),4,6(37),8,16,19(36),20,23(35),24,26,28(34),29,31-tetradecaen-12-yl]ethyl}carbamate 1575565 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.56396279761905 3 5.45070982142857 4.6783052515868 4.6783052515868 Yes 1.1651034997299 0.77240456984177 C24H22N4O4 COc1ccn2cc(nc2c1C(=O)N)c3cccc(c3)c4cncc(O[C@H]5CCOC5)c4 NNGALNNNCIJMGT-SFHVURJKSA-N (S)-7-methoxy-2-(3-(5-(tetrahydrofuran-3-yloxy)pyridin-3-yl)phenyl)imidazo[1,2-a]pyridine-8-carboxamide 1575632 N, Y 0.61 0.41 0.61 5 4.625625 5 5.2614375 4.19071772952218 4.19071772952218 Yes 5.2325 1.2554979455989 1.07071977047782 C32H40N2O5 COc1cc(\C=C/2\C(\[C@@]3([C@@H](C2)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC3)C)=C(/C#N)\C(=O)N)cc(OC)c1OC DEFVUDOPKODLKR-PAJXDXCISA-N 3beta-Hydroxyl-5-en-16-(3,4,5-trimethoxyl benzylidene)-androstano-17-(2-amino-1-cyano-2-oxoethylidene) 1576479 Y 0.51 1.01 0.51 2 5.56891517857143 2 5.56891517857143 5.69159635439019 5.69159635439019 Yes 0.978445207955738 -0.12268117581876 C23H21N3O6 COc1ccc(cc1)C(=O)c2[nH]c3NC=NC(=O)c3c2c4cc(OC)c(OC)c(OC)c4 CBFBMUAZLPBJST-UHFFFAOYSA-N 6-(4-Methoxybenzoyl)-5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo-[2,3-d]pyrimidin-4(7H)-one 1576480 Y 0.51 1.01 0.51 2 5.06598065476191 2 5.06598065476191 5.6059652417276 5.6059652417276 Yes 0.90367678647981 -0.53998458696569 C20H13Br2N3O3 COc1ccc(cc1)C(=O)c2[nH]c3NC=NC(=O)c3c2c4cc(Br)cc(Br)c4 NWNXZMQLUMKNHI-UHFFFAOYSA-N 5-(3,5-Dibromophenyl)-6-(4-methoxybenzoyl)-1H-pyrrolo[2,3-d]-pyrimidin-4(7H)-one 1576558 Y 1.01 1.01 1.01 1 8.31073571428572 1 8.31073571428572 6.49748239209328 6.49748239209328 Yes 1.27907014021292 1.81325332219244 C27H44N4O5S O=C(NCCCCCCS(=O)(=O)N(CCN1CCOCC1)OCC2CCCCC2)\C=C\c3cccnc3 RCXAZFLDKVQKEZ-OUKQBFOZSA-N (E)-N-(6-(N-(cyclohexylmethoxy)-N-(2-morpholinoethyl)sulfamoyl)hexyl)-3-(pyridin-3-yl)acrylamide 1576585 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.35066517857143 3 5.35066517857143 4.27761365472305 4.27761365472305 Yes 1.25085283769458 1.07305152384838 C20H17FN6O5S COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2)c3ccc4nc(NCC(=O)O)nn4c3 OWPOAPSRFIECAC-UHFFFAOYSA-N 2-(6-(5-(4-fluorophenylsulfonamido)-6-methoxypyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino)acetic acid 1576591 Y 0.676666666666667 1.01 0.676666666666667 3 6.2218125 3 5.580625 5.6022116575075 5.6022116575075 Yes 0.99614676152434 -0.0215866575074992 C20H17ClN6O4S COc1ncc(cc1NS(=O)(=O)c2ccc(Cl)cc2)c3ccn4nc(NC(=O)C)nc4c3 YQNNUPLNGSZSSB-UHFFFAOYSA-N N-(7-(6-methoxy-5-(4-chlorophenylsulfonamido)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide 1576592 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.89174434523809 3 5.78407767857143 4.85655428222539 4.85655428222539 Yes 1.19098384213283 0.92752339634604 C21H20N6O4S COc1ncc(cc1NS(=O)(=O)c2ccc(C)cc2)c3ccn4nc(NC(=O)C)nc4c3 GTKPTDFLYGQQPV-UHFFFAOYSA-N N-(7-(6-methoxy-5-(4-methylphenylsulfonamido)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide 1576593 Y 0.676666666666667 1.01 0.676666666666667 3 6.13881101190476 3 5.49582142857143 4.27607424411556 4.27607424411556 Yes 1.28524929990035 1.21974718445587 C20H17FN6O4S COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2)c3ccn4nc(NC(=O)C)nc4c3 SOQLTQJZRHAVGO-UHFFFAOYSA-N N-(7-(6-methoxy-5-(4-fluorophenylsulfonamido)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide 1576597 N, Y 0.51 0.135 0.26 8 6.02862845982143 8 6.52003080357143 4.70350764914367 4.70350764914367 Yes 1.38620605937751 1.81652315442776 C20H17FN6O4S COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2)c3ccc4nc(NC(=O)C)nn4c3 QBNYBMSPQYXIKK-UHFFFAOYSA-N N-(6-(5-(4-fluorophenylsulfonamido)-6-methoxypyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide, N-(6-(6-methoxy-5-(4-fluorophenylsulfonamido)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide 1576599 Y 0.676666666666667 1.01 0.676666666666667 3 5.60348809523809 3 5.49582142857143 5.10259037073595 5.10259037073595 Yes 1.07706498646074 0.393231057835481 C21H20N6O4S COc1ncc(cc1NS(=O)(=O)c2ccc(C)cc2)c3ccc4nc(NC(=O)C)nn4c3 SWNBKCKYZFXETO-UHFFFAOYSA-N N-(6-(6-methoxy-5-(4-methylphenylsulfonamido)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide 1576600 Y 0.676666666666667 1.01 0.676666666666667 3 7.31532142857143 3 5.49582142857143 4.40160250481884 4.40160250481884 Yes 1.24859557912252 1.09421892375259 C20H16F2N6O4S COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2F)c3ccc4nc(NC(=O)C)nn4c3 AZPBOWXQOORSRH-UHFFFAOYSA-N N-(6-(6-methoxy-5-(2,4-difluorophenylsulfonamido)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide 1576601 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 6.52825892857143 3 6.52825892857143 4.95607939830096 4.95607939830096 Yes 1.31722242601873 1.57217953027047 C23H22N6O4S COc1ncc(cc1NS(=O)(=O)c2ccc(cc2)C3CC3)c4ccc5nc(NC(=O)C)nn5c4 YFSUSZAVLPDOCY-UHFFFAOYSA-N N-(6-(6-methoxy-5-(4-cyclopropylphenylsulfonamido)pyridin-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide 1576705 N, Y 0.176666666666667 0.343333333333333 0.343333333333333 6 6.23717083333333 6 6.91900625 5.88240137640279 5.88240137640279 Yes 1.17622137750673 1.03660487359721 C32H36F3N5O5 COc1ccc(CC(=O)NCCNC(=O)C2(CCN(Cc3ccccc3)CC2)NC(=O)c4ccc(nc4)C(F)(F)F)cc1OC ZIKSYAODNSWNLO-UHFFFAOYSA-N N-(1-benzyl-4-(2-(2-(3,4-dimethoxyphenyl)acetamido)ethylcarbamoyl)piperidin-4-yl)-6-(trifluoromethyl)nicotinamide 1576722 Y 0.76 1.01 1.01 4 6.63875446428571 4 6.63875446428571 2.63958482343343 2.63958482343343 Yes 2 2.51507525173992 3.99916964085228 C58H105NO6 CCCCCCCCCCCCN(CCCCCCCCCCCC)Cc1c(CC[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@](CC)(C[C@@H]2C)[C@H]3CC[C@](O)(CC)[C@H](C)O3)ccc(C)c1O SEODYYAZUQDUMA-DCBNKPDVSA-N (3R,5S,6S,7R)-9-(2-((didodecylamino)methyl)-3-hydroxy-4-methylphenyl)-3-((3S,5S)-5-ethyl-5-((5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-6-hydroxy-5,7-dimethylnonan-4-one 1576860 Y 0.51 1.01 0.676666666666667 6 4.98878125 6 4.98878125 5.02641952412857 5.02641952412857 Yes 4.42666666666667 0.992511911521135 -0.0376382741285699 C48H69NO6 CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3CN(Cc4ccccc4)Cc5ccccc5 DFLXPFCTTCQOKF-CGNXLAJQSA-N (3R,5S,6S,7R)-9-(2-((dibenzylamino)methyl)-3-hydroxy-4-methylphenyl)-3-((2S,3S,5S)-5-ethyl-5-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-3-methyltetrahydrofuran-2-yl)-6-hydroxy-5,7-dimethylnonan-4-one 1577844 Y 1.01 1.01 0.676666666666667 3 5.63836160714286 3 5.63836160714286 4.54028480826649 4.54028480826649 Yes 1.24185196419333 1.09807679887637 C34H38N10O8 COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)cn1C OMDDNBMOZANHFC-FQEVSTJZSA-N (S)-methyl 4-(4-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylate 1577995 Y 1.01 1.01 0.676666666666667 3 5.08654017857144 3 5.08654017857144 4.78453444667274 4.78453444667274 Yes 1.06312123682352 0.302005731898699 C35H40N10O8 CCOC(=O)c1nc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)cn1C KDHTXIUCPIJTET-NRFANRHFSA-N (S)-ethyl 4-(4-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxylate 1577996 Y 1.01 1.01 0.676666666666667 3 5.08654017857144 3 5.08654017857144 5.58179601982198 5.58179601982198 Yes 0.91127303120863 -0.495255841250541 C35H40N10O8 CCOC(=O)c1nc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)cn1C SVOGISWCFOEJDL-NRFANRHFSA-N (S)-ethyl 4-(4-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxylate 1577998 Y 1.01 1.01 0.676666666666667 3 5.08654017857144 3 5.08654017857144 4.87820944636033 4.87820944636033 Yes 1.04270639350398 0.20833073221111 C34H39N11O8 CCOC(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)cn1C MXGLVNODWPTOIG-IBGZPJMESA-N (S)-ethyl 4-(4-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxylate 1577999 Y 1.01 1.01 0.676666666666667 3 6.05940625 3 6.05940625 4.92222540540162 4.92222540540162 Yes 1.2310298190226 1.13718084459838 C31H30N8O8S3 CCOC(=O)c1csc(NC(=O)c2csc(NC(=O)c3csc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)n3)n2)n1 RPDBTHVGDXJMOC-INIZCTEOSA-N (S)-ethyl 2-(2-(2-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)thiazole-4-carboxamido)thiazole-4-carboxamido)thiazole-4-carboxylate 1578001 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.16772222222222 3 5.16772222222222 6.38592112452059 6.38592112452059 Yes 0.809236775941259 -1.21819890229837 C34H36N8O8S COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3csc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)n3)cn2C)cn1C RFGGRAIYFPQJBR-NRFANRHFSA-N (S)-methyl 4-(4-(2-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)thiazole-4-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylate 1578002 N, Y 1.01 0.676666666666667 0.676666666666667 3 4.90327083333333 3 4.90327083333333 4.88959193616878 4.88959193616878 Yes 1.00279755393561 0.0136788971645538 C34H36N8O8S COC(=O)c1cc(NC(=O)c2csc(NC(=O)c3cc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)n2)cn1C NANDAJYHHMNNKQ-NRFANRHFSA-N (S)-methyl 4-(2-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)-1-methyl-1H-pyrrole-2-carboxamido)thiazole-4-carboxamido)-1-methyl-1H-pyrrole-2-carboxylate 1578003 Y 1.01 1.01 0.676666666666667 3 8.38890625 3 8.38890625 4.44783399266889 4.44783399266889 Yes 1.88606550150634 3.94107225733111 C35H38N8O8S CCOC(=O)c1csc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)n1 QJCVZPLLRYFLBD-QFIPXVFZSA-N (S)-ethyl 2-(4-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)thiazole-4-carboxylate 1578004 Y 1.01 1.01 0.676666666666667 3 5.37619196428572 3 5.37619196428572 4.41794269181322 4.41794269181322 Yes 1.21689943471838 0.958249272472496 C35H39N9O8 COC(=O)c1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)cn1C IAIKAWBVKOOREI-QFIPXVFZSA-N (S)-methyl 4-(4-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxylate 1578005 N, Y 1.01 0.676666666666667 0.676666666666667 3 6.28200892857144 3 6.28200892857144 4.05499806316831 4.05499806316831 Yes 1.54920146217359 2.22701086540313 C36H41N9O8 CCOC(=O)c1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCOc4cc5N=C[C@@H]6CCCN6C(=O)c5cc4OC)cn3C)cn2C)cn1C YBBHHAIWMLOWPI-QHCPKHFHSA-N (S)-ethyl 4-(4-(4-(4-(7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yloxy)butanamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-pyrrole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxylate 1578394 N, Y 1.01 0.135 0.635 8 7.63497544642858 8 7.63497544642858 4.92724825399607 4.92724825399607 Yes 5 1.54954145860958 2.70772719243251 C26H30N2O12 O[C@@H]1[C@@H](CO[C@@H]2O[C@H](COC(=O)c3cccnc3)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](O[C@@H](C#N)c4ccccc4)[C@H](O)[C@H]1O LGPUIKWJKFIAIH-LJKDYDQHSA-N Prupersin E 1578427 N, Y 0.81 0.41 0.61 5 6.12761339285714 5 5.89875446428572 5.74343225774247 6.56802083333333 Yes 6.4275 0.898102276769431 -0.66926636904761 C33H36FN5O4 COc1cc2c(Oc3ccc(NC(=O)N\N=C(/C)\c4ccccc4)cc3F)ccnc2cc1OCCCN5CCCCC5 JXMFILYELFMUHL-GUBAARJWSA-N (E)-N1-(3-Fluoro-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinolin-4-yloxy)phenyl)-N4-(1-phenylethylidene)semicarbazide 1578454 N, Y 0.81 0.81 0.61 5 4.09374851190476 5 6.45507589285714 6.23669782265332 6.58348068496496 Yes 6.45 0.980495911167315 -0.12840479210782 C33H33FN6O4 COc1cc2c(Oc3ccc(NC(=O)N\N=C\c4ccccc4C#N)cc3F)ccnc2cc1OCCCN5CCCCC5 BYOMNPULZIGYQA-SEBMTOOBSA-N (E)-N1-(3-Fluoro-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinolin-4-yloxy)phenyl)-N4-(2-cyanobenzylidene)semicarbazide 1578622 N, Y 1.01 0.41 0.61 5 6.19262410714286 5 6.10416517857143 5.11350929815053 5.11350929815053 Yes 1.1937330750096 0.990655880420901 C43H59NO10 CO[C@@H](NC(=O)C)[C@H](O)[C@]1(C)CC[C@H](C(C)C)[C@@H]1C2=C(C)C(=O)C(=CC(=C2)[C@]3(O)CC4=C5[C@@H](O3)[C@H](O)[C@]6(C)CC[C@H](C(C)C)[C@@H]6C5=C(C)C(=O)C(=C4)O)O GDGBRRRMORLISP-OPKSDLHVSA-N gukulenin C 1578623 N, Y 1.01 0.21 0.61 5 5.12984375 5 5.12984375 3.38683887318604 3.38683887318604 Yes 1.51464062569185 1.74300487681396 C42H57NO10 CC(C)[C@H]1CC[C@@](C)([C@@H](O)[C@@H](O)NC(=O)C)[C@H]1C2=C(C)C(=O)C(=CC(=C2)[C@]3(O)CC4=C5[C@@H](O3)[C@H](O)[C@]6(C)CC[C@H](C(C)C)[C@@H]6C5=C(C)C(=O)C(=C4)O)O YCFYADCPFFAXDP-SHDREKDXSA-N gukulenin D 1578624 N, Y 1.01 0.21 0.61 5 5.72343883928571 5 5.63497991071428 5.25851516354955 5.25851516354955 Yes 1.0715914541379 0.376464747164731 C42H57NO11S CC(C)[C@H]1CC[C@](C)([C@H]1C2=C(C)C(=O)C(=CC(=C2)[C@]3(O)CC4=C5[C@@H](O3)[C@H](O)[C@]6(C)CC[C@H](C(C)C)[C@@H]6C5=C(C)C(=O)C(=C4)O)O)C(=O)CNCCS(=O)(=O)O ICNAROAALVLDJI-AWDNKCRRSA-N gukulenin E 1578665 N, Y 0.41 0.61 1.01 5 5.02370803571428 5 5.02370803571428 5.26764556688563 5.26764556688563 Yes 4.98 0.953691354500988 -0.24393753117135 C26H40O6 CCCC(=O)O[C@@H]1O[C@H](OC(=O)C)[C@]23CC[C@H](C)[C@](C)(CCC(=C)C=C)[C@H]2C[C@@H](O)C[C@H]13 PPMBXKDPXYHOGH-UVOJXFSVSA-N rel-(2R,4S,5R,8S,9S,10R,18S,19R)-18-butanoyloxy-19-acetoxy-18,19-epoxycleroda-13(16),14-dien-2-ol 1578732 N, Y 0.11 0.21 0.51 10 7.10283125 10 7.10283125 3.08972924722388 3.08972924722388 Yes 2.29885232059796 4.01310200277612 C34H30BrN3O9S COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccc(NC(=O)Nc5ccc(Br)s5)cc4)c6cc7OCOc7cc26 CBKMXZIHXGMIHZ-JEFBXYLFSA-N N1-((5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-Trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydro[1,3]dioxolo[4',5':4,5]benzo[f]isobenzofuran-5-yl)-4-((((5-bromo-2-thienyl)amino)carbonyl)amino)benzamide 1578813 Y 1.01 1.01 0.51 6 6.23136979166667 6 6.04708035714286 4.49225587643838 4.49225587643838 Yes 4.8 1.3461121813785 1.55482448070448 C41H66O13 CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1 SWBGCUROQPPXDQ-VFQJADBCSA-N Anagalligenone-3-O-[beta-D-glucopyranosyl(1->4)-alpha-L-Arabinopyranoside ANAGALLIGENONE-3-O-[BETA-D-GLUCOPYRANOSYL(1->4)-ALPHA-L-ARABINOPYRANOSIDE 1578816 N, Y 0.176666666666667 0.51 0.51 6 7.25846568180284 6 7.63636154244306 5.9609122154212 5.9609122154212 Yes 5.488 1.28107263896411 1.67544932702186 C54H88O24 CC(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@]13CO[C@@]24CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]3O KOWOGZYXUBGQDS-AQNBMTRUSA-N 23-hydroxypriverogenin B 22-acetate 3-O-{beta-D-xylopyranosyl(1->2)-beta-D-glucopyranosyl(1->4)[beta-D-glucopyranosyl(1->2)]-alpha-L-arabinopyranoside} 1578910 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 5.14338740079365 3 5.14338740079365 4.23648575488798 4.35125 Yes 1.18204823919417 0.79213740079365 C21H20N6O4S CCOC(=O)Cn1ncc2c(Nc3ccc(NS(=O)(=O)c4ccccc4)cc3)ncnc12 LJXZQADSKWVQLB-UHFFFAOYSA-N Ethyl 2-(4-((4-(phenylsulfonamido)phenyl)amino)-1Hpyrazolo[3,4-d]pyrimidin-1-yl)acetate 1579489 N, Y 0.51 0.51 0.51 2 5.75603794642857 2 5.78847767857143 4.72934192494122 4.72934192494122 Yes 1.22394992166767 1.05913575363021 C31H50O9 CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1[C@@H](O)[C@@H](C)\C=C\C=C(/C)\[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)C)\C=C\[C@@H]2C LDCZLUDGHYDTHV-QZWXBGAHSA-N (2S,3S,6S,7R,10R)-7,10-dihydroxy-2-((6S,7S)-7-hydroxy-7-((2R,3R)-3-((2R,3S)-3-methoxypentan-2-yl)oxiran-2-yl)-6-methylhepta-2,4-dien-2-yl)-3,7-dimethyl-12-oxooxacyclododec-4-en-6-yl acetate 1579675 N, Y 0.981428571428571 0.895714285714286 0.952857142857143 35 5.04928029336735 35 5.08293205915179 5.8429531297572 6.76955107862173 Yes 6.76955107862173 0.750852161409005 -1.68661901946994 C18H19BrN2O2 COc1ccc(cc1)N(C)c2cc(Br)cc(c2)C(=O)NC3CC3 HUZJMKBTGUFMFQ-UHFFFAOYSA-N 3-Bromo-5-(N-(4-methoxyphenyl)-N-methylamino)-N-cyclopropylbenzamide 1579678 N, Y 0.981428571428571 0.581428571428571 0.952857142857143 35 5.54680005102041 35 5.59985845424107 6.02892881993805 6.69190690464604 Yes 6.69190690464604 0.836810573433592 -1.09204845040497 C16H17BrN2O2 CNC(=O)c1cc(Br)cc(c1)N(C)c2ccc(OC)cc2 OCEFQUWNZIDEES-UHFFFAOYSA-N 3-Bromo-5-(N-(4-methoxyphenyl)-N-methylamino)-N-methylbenzamide 1580567 N, Y 0.76 0.26 0.76 4 5.96336071428572 4 6.91006696428572 5.47906736415314 5.47906736415314 Yes 1.26117576314081 1.43099960013258 C34H53N3O3 CC(=O)N1N=C(C)O[C@H]1C(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@H]6OC[C@@]5(CCC6(C)C)CC[C@@]34C)[C@@]2(C)CC#N APVDVSBXAVQKMR-GSBGGHCGSA-N 3(S)-(3'-Acetyl-5'-methyl-2',3'-dihydro-1',3',4'-oxadiazolyl-2')-1-cyano-2,3-seco-2-nor-19beta,28-epoxy-18alpha H-oleanane 1580609 Y 1.01 1.01 0.676666666666667 9 5.32716736111111 9 5.32716736111111 4.82859520502654 4.82859520502654 Yes 7.40111111111111 1.10325408010296 0.498572156084571 C22H21N3O7 COC(=O)n1cnc2c(OC)ccc(c3ocnc3c4cc(OC)c(OC)c(OC)c4)c12 OAXREVUQPZZZGT-UHFFFAOYSA-N 4-(3,4,5-Trimethoxyphenyl)-5-(4-methoxy-N1-methoxycarbonyl-benzo[d]imidazole-7yl)-oxazole 1580610 N, Y 1.01 0.61 0.81 5 6.25628125 5 6.25628125 4.08169 4.08169 Yes 6.6142059991328 1.53276737086844 2.17459125 C24H25N3O7 CCOC(=O)Cn1cnc2c(OC)ccc(c3ocnc3c4cc(OC)c(OC)c(OC)c4)c12 KZGVYSBGLMDYFN-UHFFFAOYSA-N 4-(3,4,5-Trimethoxyphenyl)-5-(4-methoxy-N1-carbethoxymethyl-benzo[d]imidazole-7yl)oxazole 1580612 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.24746875 3 5.24746875 4.77481929447775 4.77481929447775 Yes 6.63333333333333 1.09898792527476 0.472649455522251 C22H23N3O6 COc1cc(cc(OC)c1OC)c2ncoc2c3ccc(OC)c4ncn(CCO)c34 KRTABKJZCBYQHC-UHFFFAOYSA-N 4-(3,4,5-Trimethoxyphenyl)-5-(4-methoxy-N1-hydroxyethylbenzo[d]imidazole-7yl)oxazole 1580617 Y 1.01 1.01 0.676666666666667 9 5.04085277777778 9 5.04085277777778 5.0061333441914 5.0061333441914 Yes 7.21555555555556 1.0069353793036 0.0347194335863783 C22H21N3O7 COC(=O)n1cnc2c(ccc(OC)c12)c3ocnc3c4cc(OC)c(OC)c(OC)c4 HPVSNUVYDKRALL-UHFFFAOYSA-N 4-(3,4,5-trimethoxyphenyl)-5-(7-methoxy-N1-methoxycarbonylbenzo[d]-imidazole-4yl)oxazole 1580655 Y 1.01 1.01 0.81 5 6.25628125 5 6.25628125 3.60263333333333 3.60263333333333 Yes 6.30102999566398 1.73658562255387 2.65364791666667 C24H25N3O7 CCOC(=O)Cn1cnc2c(ccc(OC)c12)c3ocnc3c4cc(OC)c(OC)c(OC)c4 VFKNQGHKSQMYBV-UHFFFAOYSA-N 4-(3,4,5-trimethoxyphenyl)-5-(7-methoxy-N1-carbethoxymethyl-benzo[d]imidazole-4yl)oxazole 1580656 N, Y 1.01 0.21 0.81 5 5.19675625 5 5.19675625 5.57477822944094 5.57477822944094 Yes 6.426 0.932190669497027 -0.37802197944094 C22H20N4O5 COc1cc(cc(OC)c1OC)c2ncoc2c3ccc(OC)c4c3ncn4CC#N WEZUBAVUMAMFDM-UHFFFAOYSA-N 4-(3,4,5-trimethoxyphenyl)-5-(7-methoxy-N1-cyanomethyl-benzo[d]imidazole-4yl)oxazole 1580657 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.24746875 3 5.24746875 5.13629649571097 5.13629649571097 Yes 6.55333333333333 1.02164443863041 0.111172254289031 C22H23N3O6 COc1cc(cc(OC)c1OC)c2ncoc2c3ccc(OC)c4c3ncn4CCO BZSQTXACBIQUHE-UHFFFAOYSA-N 4-(3,4,5-trimethoxyphenyl)-5-(7-methoxy-N1-hydroxyethyl-benzo[d]-imidazole-4yl)oxazole 1580780 Y 0.61 1.01 0.61 5 5.67665178571429 5 5.67665178571429 4.65509016705643 4.65509016705643 Yes 5.216 1.21945044714436 1.02156161865786 C26H34O8 CC(C)C1=C(OC(=O)C)C(=O)C2=C([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3C(C)(C)CCC[C@]23C)C1=O KCSUIIYAATZNQV-CONSUNNSSA-N 6beta,7alpha-diacetoxy-12-O-acetylroyleanone 1580783 Y 0.61 1.01 0.61 5 6.00282589285714 5 6.00282589285714 4.9188970004336 4.9188970004336 Yes 5.02 1.22036015235285 1.08392889242354 C25H34O7 CCC(=O)O[C@@H]1[C@@H](OC(=O)C)C2=C(C(=O)C(=C(C(C)C)C2=O)O)[C@@]3(C)CCCC(C)(C)[C@H]13 YYWAXNLNLOSERE-ONTNHIFESA-N 7alpha-acetoxy-6beta-propionyloxyroyleanon 1581018 Y 0.892352941176471 1.01 1.01 17 7.01353125 17 7.01353125 5.41829077631315 6.24866666666667 Yes 1.12240444628187 0.764864583333329 C28H43NO5S C[C@@H]1CC\C(=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@H]1C)\C(=C\c2csc(C)n2)\C)\C OREZSJCFUWZSNV-IFSXWDJTSA-N (4S,7R,8S,9S,10R,16S,Z)-4,8-dihydroxy-5,5,7,9,10,13-hexamethyl-16-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)oxacyclohexadec-13-ene-2,6-dione 1581630 Y 0.676666666666667 1.01 0.676666666666667 3 7.49689375 3 7.49689375 4.51188787467537 4.51188787467537 Yes 4.73034333188799 1.66158689183725 2.98500587532463 C32H40O8 C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)[C@H]4[C@H](O)[C@@]13C[C@]45[C@H]6C[C@@H]7[C@H]([C@H](C[C@@]7(C)O)OC(=O)C)C(=C[C@@H]6OC5=O)C IZOZPDJEOXGDII-CLUHMHELSA-N lineariifolianoid G 1581631 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 7.49689375 3 7.49689375 4.71276789140256 4.71276789140256 Yes 5.08333333333333 1.59076235510696 2.78412585859744 C32H40O8 C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC3=C(C)[C@H]4[C@H](OC(=O)C)[C@@]13C[C@]45[C@H]6[C@@H](O)C\C(=C\CC\C(=C\[C@@H]6OC5=O)\C)\CO GNGQKLZFBUPHJG-ZVHISUOZSA-N lineariifolianoid H 1582255 N, Y 0.828181818181818 0.191818181818182 0.828181818181818 11 5.1569926948052 11 5.1569926948052 5.4109576138935 5.4109576138935 Yes 5.44333333333333 0.953064699964345 -0.253964919088303 C23H15Br2FN2 Fc1ccc(cc1)C(c2c[nH]c3ccc(Br)cc23)c4c[nH]c5ccc(Br)cc45 QHISLSGSRBIKOS-UHFFFAOYSA-N 5-Bromo-3-((5-bromo-1H-indol-3-yl)(4-fluorophenyl)methyl)-1H-indole 1582277 N, Y 1.01 0.676666666666667 1.01 6 5.78717857142857 6 5.78717857142857 4.90551545716684 4.90551545716684 Yes 4.42666666666667 1.17972894427917 0.88166311426173 C37H25Br4FN2 Fc1ccc(cc1)C(c2cn(Cc3ccc(Br)cc3)c4ccc(Br)cc24)c5cn(Cc6ccc(Br)cc6)c7ccc(Br)cc57 LHCLLDPRVVVYIH-UHFFFAOYSA-N 1-(4-Bromobenzyl)-3-((1-(4-bromobenzyl)-5-bromo-1H-indol-3-yl)(4-fluorophenyl)methyl)-5-bromo-1H-indole 1582278 N, Y 1.01 0.176666666666667 1.01 6 5.18155803571429 6 5.18155803571429 4.56820187084371 4.56820187084371 Yes 4.37 1.13426643178474 0.61335616487058 C39H31Br2FN2O2 COc1ccc(Cn2cc(C(c3ccc(F)cc3)c4cn(Cc5ccc(OC)cc5)c6ccc(Br)cc46)c7cc(Br)ccc27)cc1 LKIPXHQSPOMSLS-UHFFFAOYSA-N 1-(4-Methoxybenzyl)-3-((1-(4-methoxybenzyl)-5-bromo-1Hindol-3-yl)(4-fluorophenyl)methyl)-5-bromo-1H-indole 1583617 N, Y 0.51 0.51 0.51 2 5.47956339285714 2 5.47956339285714 4.35003108421724 4.35003108421724 Yes 1.25966074420435 1.1295323086399 C23H25NO7 COc1cc(cc(OC)c1OC)N2C(=O)C=CC=C2c3cc(OC)c(OC)c(OC)c3 FNXIRSNEIRPSGO-UHFFFAOYSA-N 1,6-bis(3,4,5-trimethoxyphenyl)pyridin-2(1H)-one 1583846 Y 0.135 1.01 0.26 8 5.23801897321429 8 5.23801897321429 5.50292848305136 5.50292848305136 Yes 4.30102999566398 0.951860266646573 -0.264909509837072 C20H22O7 C[C@]12C[C@@H](OC(=O)[C@H]1CC[C@@]34COC(=O)[C@H]3C[C@@H]5O[C@@H]5[C@@]24O)c6cocc6 MKBTUVRUXJITOP-LPAUHLBQSA-N Sepulturin A 1583849 N, Y 0.135 0.51 0.26 8 5.25571763392857 8 5.25571763392857 4.70980593441115 4.70980593441115 Yes 4.30102999566398 1.11590959524019 0.54591169951742 C20H22O6 C[C@]12C[C@@H](OC(=O)[C@@]1(O)CC[C@@]34COC(=O)[C@H]3CC=C[C@@H]24)c5cocc5 HKBMNOPNVQFUSG-AAMISZCHSA-N Sepulturin E 1583851 N, Y 0.135 0.51 0.26 8 5.25571763392857 8 5.25571763392857 4.96226906022416 4.96226906022416 Yes 4.30102999566398 1.05913596585413 0.29344857370441 C20H22O6 C[C@]12C[C@@H](OC(=O)[C@@]1(O)CC[C@@]34COC(=O)[C@@H]3C=CC[C@H]24)c5cocc5 OAXALZWGNZKDGA-HZTOIDEUSA-N 8-hydroxysalviarin 1584210 Y 0.295714285714286 1.01 0.295714285714286 7 5.20070408163265 7 4.99807142857143 4.41430389571446 4.41430389571446 Yes 1.13224452748342 0.58376753285697 C23H21NO9 COc1ccc(cc1OC)C2C[C@]34OO[C@](C)(C=C3C(=O)O2)C(O4)c5ccc(cc5)[N+](=O)[O-] PLIFESHMGLHTDZ-PHFCHIBXSA-N 7-(3,4-Dimethoxyphenyl)-3-methyl-2-(4-nitrophenyl)-7,8-dihydro-2H-3,8a-epidioxypyrano[4,3-b]pyran-5(3H)-one 1584262 Y 0.676666666666667 1.01 0.676666666666667 6 5.09596676587302 6 5.12878125 4.97955466846574 4.97955466846574 Yes 5.33 1.02996785686063 0.14922658153426 C25H27ClN2O5 [Cl-].COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCN6CCOCC6 CIFLMGXYNLOCLI-UHFFFAOYSA-M 9-O-2-(4-Morpholinyl)ethylberberine chloride 1584306 Y 0.76 1.01 1.01 4 7.03109375 4 7.03109375 6.50340690785903 6.50340690785903 Yes 5.1675 1.08114006237304 0.52768684214097 C21H23F3N6O2 Nc1nn(CC(=O)N2CCN(CCO)CC2)c3nc(cc(c13)C(F)(F)F)c4ccccc4 UMYUNOZSCFNZKV-UHFFFAOYSA-N 2-(3-Amino-6-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)-1-(4-(2-hydroxyethyl)piperazin-1-yl)ethanone 1584308 N, Y 0.76 0.26 1.01 4 5.11867857142857 4 5.11867857142857 5.56834125904403 5.56834125904403 Yes 5.585 0.91924656433635 -0.44966268761546 C20H20F3N5O Nc1nn(CC(=O)N2CCCCC2)c3nc(cc(c13)C(F)(F)F)c4ccccc4 ACOUGGFYOTYPRE-UHFFFAOYSA-N 2-(3-Amino-6-phenyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)-1-(piperidin-1-yl)ethanone 1584362 N, Y 0.771904761904762 0.867142857142857 0.105238095238095 21 4.68963222789116 21 5.25912667410715 4.98804646870901 5.318 Yes 5.318 0.988929423487617 -0.0588733258928542 C19H16F3N CC1(C)C(=Nc2ccccc12)\C=C\c3ccc(cc3)C(F)(F)F CJHNERWTOBGUDV-FMIVXFBMSA-N (E)-2-(4-(trifluoromethyl)styryl)-3,3-dimethyl-3H-indole 1584519 N, Y 0.76 0.51 1.01 4 5.58167410714286 4 5.58167410714286 5.58948318792752 5.58948318792752 Yes 0.998602897526997 -0.00780908078465981 C35H52O7 CCCCCCCCCCCCCCCCCC(=O)Oc1cc(ccc1OC)C(=O)c2cc(OC)c(OC)c(OC)c2 UBGDJPJLGXUDMW-UHFFFAOYSA-N 2-methoxy-5-(3,4,5-trimethoxybenzoyl)phenyl stearate 1584524 N, Y 0.51 0.76 0.51 8 5.58167410714286 8 5.58167410714286 5.892598332683 5.892598332683 Yes 5.5425 0.947234783708977 -0.310924225540139 C35H48O7 CCCCC\C=C/C\C=C/CCCCCCCC(=O)Oc1ccc(cc1OC)C(=O)c2cc(OC)c(OC)c(OC)c2 IWZUGDHECNLCQS-XVTLYKPTSA-N (9Z,12Z)-2-methoxy-4-(3,4,5-trimethoxybenzoyl)phenyl octadeca-9,12-dienoate 1584905 N, Y 0.51 0.51 0.51 2 7.26311919642857 2 7.26311919642857 4.64218024033993 4.64218024033993 Yes 1.56459224338448 2.62093895608864 C32H50N4O6 COc1ccc(OC)c(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2cc(OC)ccc2OC)c1 HEEYMMGFYFUZCC-UHFFFAOYSA-N N,N'-(3,3'-(butane-1,4-diylbis(azanediyl))bis(propane-3,1-diyl))bis(3-(2,5-dimethoxyphenyl)propanamide) 1584906 N, Y 0.51 0.51 0.51 2 6.54914732142857 2 6.54914732142857 4.4764327692135 4.4764327692135 Yes 1.46302818763862 2.07271455221507 C32H50N4O6 COc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(OC)c(OC)c2)cc1OC OZERGKJKBWAFBP-UHFFFAOYSA-N N,N'-(3,3'-(butane-1,4-diylbis(azanediyl))bis(propane-3,1-diyl))bis(3-(3,4-dimethoxyphenyl)propanamide) 1585111 N, Y 1.01 0.343333333333333 0.676666666666667 3 5.48619642857143 3 5.48619642857143 4.27204160373793 4.27204160373793 Yes 1.28420950389883 1.2141548248335 C36H32F4N4O4 COc1cc2c(Oc3ccc(NC(=O)c4cc(ccn4)c5ccc(cc5)C(F)(F)F)cc3F)ccnc2cc1OCCCN6CCCC6 IARARWMEEHJSSO-UHFFFAOYSA-N N-(3-Fluoro-4-(6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinolin-4-yloxy)phenyl)-4-(4-(trifluoromethyl)phenyl)picolinamide 1585114 N, Y 0.676666666666667 0.176666666666667 0.51 6 5.2221875 6 5.2221875 5.64146219621745 6.53 Yes 6.29333333333333 0.799722434915773 -1.3078125 C36H35FN4O4 COc1cc2c(Oc3ccc(NC(=O)c4cc(ccn4)c5ccccc5)cc3F)ccnc2cc1OCCCN6CCCCC6 VGMYZLMRKMRCLC-UHFFFAOYSA-N N-(3-Fluoro-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinolin-4-yloxy)phenyl)-4-phenylpicolinamide 1585134 N, Y 0.81 0.21 0.61 5 5.48619642857143 5 5.48619642857143 5.63066755578244 5.63066755578244 Yes 5.89333333333333 0.974342096069471 -0.14447112721101 C35H32F2N4O5 COc1cc2c(Oc3ccc(NC(=O)c4cc(ccn4)c5ccccc5F)cc3F)ccnc2cc1OCCCN6CCOCC6 NVLKRTHPAPBBFA-UHFFFAOYSA-N N-(3-Fluoro-4-(6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yloxy)phenyl)-4-(2-fluorophenyl)picolinamide 1585144 N, Y 0.373636363636364 0.373636363636364 0.282727272727273 11 5.2221875 11 5.2221875 7.03511894569234 7.23 Yes 7.24333333333333 0.722294260027663 -2.0078125 C37H38FN5O4 COc1cc2c(Oc3ccc(NC(=O)c4cc(ccn4)c5ccc(C)cc5)cc3F)ccnc2cc1OCCCN6CCN(C)CC6 YEGSATWQBXVWBX-UHFFFAOYSA-N N-(3-Fluoro-4-(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinolin-4-yloxy)phenyl)-4-p-tolylpicolinamide 1585460 Y 0.51 1.01 0.51 2 5.433796875 2 5.433796875 4.67864000315189 4.67864000315189 Yes 1.16140520991984 0.755156871848111 C31H38N2O3 COc1ccc(cc1)C2CC(=NN2C(=O)C)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]34C KRVYOLCZHYDZLM-LEQJZAJYSA-N 17-(4,5-Dihydro-1-acetyl-5-(4'-methoxyphenyl)-3-pyrazolinyl)androst-1,4-dien-3-one 1585461 N, Y 0.26 0.26 0.76 4 6.3906875 4 6.3906875 3.82702715865818 3.82702715865818 Yes 4.35450128456423 1.66988297575622 2.56366034134182 C30H35ClN2O2 CC(=O)N1N=C(CC1c2ccccc2)[C@H]3CC[C@H]4[C@@H]5CCC6=C(Cl)C(=O)C=C[C@]6(C)[C@H]5CC[C@]34C VNAXGIPBYJSXSE-FNVHTQFXSA-N 17-(4,5-Dihydro-1-acetyl-5-phenyl-3-pyrazolinyl)-4-chloroandrost-1,4-dien-3-one 1585466 N, Y 0.26 0.26 0.76 4 6.30146428571429 4 6.30146428571429 4.49313266153111 4.49313266153111 Yes 4.32181190728807 1.40246566491695 1.80833162418318 C31H37ClN2O3 COc1ccccc1C2CC(=NN2C(=O)C)[C@H]3CC[C@H]4[C@@H]5CCC6=C(Cl)C(=O)C=C[C@]6(C)[C@H]5CC[C@]34C ONENVWGBCZNGKU-FDWZDSLYSA-N 17-(4,5-Dihydro-1-acetyl-5-(2'-methoxyphenyl)-3-pyrazolinyl)-4-chloro-androst-1,4-dien-3-one 1585467 N, Y 0.26 0.51 0.76 4 5.65280245535714 4 5.65280245535714 4.37534964428457 4.37534964428457 Yes 4.26011195262616 1.2919658804277 1.27745281107257 C31H37ClN2O3 COc1ccc(cc1)C2CC(=NN2C(=O)C)[C@H]3CC[C@H]4[C@@H]5CCC6=C(Cl)C(=O)C=C[C@]6(C)[C@H]5CC[C@]34C VYFJCSCNOWSVNO-YGUCEGOQSA-N 17-(4,5-Dihydro-1-acetyl-5-(4'-methoxyphenyl)-3-pyrazolinyl)-4-chloro-androst-1,4-dien-3-one 1585523 Y 0.843333333333333 1.01 0.51 6 6.27588080357143 6 6.27588080357143 3.21921787581387 3.21921787581387 Yes 1.9495048318172 3.05666292775756 C24H20Cl2N2O6 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C(=O)C(=C(C=C2c3ccc(Cl)cc3)c4ccc(Cl)cc4)C#N MLIBASLNQBJFAP-WKKMNAASSA-N 4,6-bis(4-chlorophenyl)-1-(1-beta-D-glucopyranosyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile 1587270 N, Y 1.01 0.51 0.51 2 8.08973583368542 2 8.12926178825622 6.9017545290953 6.9017545290953 Yes 1.17785437804057 1.22750725916092 C24H36BN5O12P2 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnc(cn2)C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)B(O)O FZLLYUHJRJSDPI-PXNSSMCTSA-N Alendronate-2,5-pyrazinedicarboxylphenylalanylleucylboronic acid 1587271 Y 1.01 1.01 0.51 2 8.10172993955732 2 8.12926178825622 6.48081607191794 6.48081607191794 Yes 1.25435773798321 1.64844571633828 C27H42BN5O13P2 CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1)NC(=O)c2cnccn2)B(O)O GPDPUVLAVFOQDS-GMAHTHKFSA-N Alendronate-pyrazinecarboxyltyrosylleucylboronic acid 1587272 Y 1.01 1.01 0.51 2 8.10172993955732 2 8.12926178825622 7.20680124206912 7.20680124206912 Yes 1.12799861064605 0.922460546187101 C30H53BN4O14P2 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(cc1)C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)B(O)O MROKZPOVXOAKMW-SDHOMARFSA-N 4-(4-((2R,5S,8S)-1,1-dihydroxy-2,5,8-triisobutyl-4,7,10-trioxo-11-oxa-3,6,9-triaza-1-boradodecan-12-yl)benzamido)-1-hydroxybutane-1,1-diyldiphosphonic acid 1587627 Y 0.61 1.01 0.343333333333333 15 6.57833767857143 15 6.55090267857143 5.81575859392967 5.81575859392967 Yes 4.95860731484177 1.12640553640055 0.73514408464176 C23H17N5O4 O=C1C=C(NCc2cn(CCN3C(=O)c4ccccc4C3=O)nn2)C(=O)c5ccccc15 FUBVKLXKLXEMNO-UHFFFAOYSA-N 2-(2-(4-((1,4-dioxo-1,4-dihydronaphthalen-2-ylamino)methyl)-1H-1,2,3-triazol-1-yl)ethyl)isoindoline-1,3-dione 1587633 N, Y 0.61 0.476666666666667 0.343333333333333 15 6.3080875 15 6.38275 5.31808444177632 5.31808444177632 Yes 5 1.20019718939778 1.06466555822368 C22H14BrN5O4 BrC1=C(NCc2cn(CN3C(=O)c4ccccc4C3=O)nn2)C(=O)c5ccccc5C1=O XCMQALJSZGPWDH-UHFFFAOYSA-N 2-((4-(((3-Bromo-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)methyl)-1H-1,2,3-triazol-1-yl)methyl)isoindoline-1,3-dione, 2-((4-((3-bromo-1,4-dioxo-1,4-dihydronaphthalen-2-ylamino)methyl)-1H-1,2,3-triazol-1-yl)methyl)isoindoline-1,3-dione 1587634 N, Y 0.61 0.943333333333333 0.343333333333333 15 5.87299107142857 15 5.71276785714286 4.84955806097232 4.84955806097232 Yes 5.04575749056067 1.17799762067339 0.863209796170541 C23H16BrN5O4 BrC1=C(NCc2cn(CCN3C(=O)c4ccccc4C3=O)nn2)C(=O)c5ccccc5C1=O UANXBHBMRGYYLP-UHFFFAOYSA-N 2-(2-(4-(((3-Bromo-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)methyl)-1H-1,2,3-triazol-1-yl)ethyl)isoindoline-1,3-dione, 2-(2-(4-((3-bromo-1,4-dioxo-1,4-dihydronaphthalen-2-ylamino)methyl)-1H-1,2,3-triazol-1-yl)ethyl)isoindoline-1,3-dione 1587640 N, Y 0.581428571428571 0.867142857142857 0.438571428571429 7 6.76809970238095 7 6.88874553571429 4.36131375951051 4.36131375951051 Yes 5.73 1.57951156820404 2.52743177620378 C27H19ClN4O5 CC1(C)OC2=C(C1n3cc(CNC4=C(Cl)C(=O)c5ccccc5C4=O)nn3)C(=O)C(=O)c6ccccc26 PPERCHXBOIBCRO-UHFFFAOYSA-N 3-(4-(((3-Chloro-1,4-dioxo-1,4-dihydronaphthalen-2-yl)amino)methyl)-1H-1,2,3-triazol-1-yl)-2,2-dimethyl-2,3-dihydronaphtho[1,2-b]furan-4,5-dione, 3-(4-((3-chloro-1,4-dioxo-1,4-dihydronaphthalen-2-ylamino)methyl)-1H-1,2,3-triazol-1-yl)-2,2-dimethyl-2,3-dihydronaphtho[1,2-b]furan-4,5-dione 1588283 N, Y 0.343333333333333 0.176666666666667 0.343333333333333 6 7.7716875 6 7.7716875 4.4388051264014 4.4388051264014 Yes 4.91933517028107 1.75085124908392 3.3328823735986 C42H55N7O6 CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C2CCCCC2)C(=O)N3CC4(Cc5ccccc5C4)C3C(=O)NC(CC6CCC6)C(=O)C(=O)NC7CC7 AQYYJZAJJJAMNQ-PJYGYOTQSA-N N-(1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl)-1-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-1',3'-dihydrospiro[azetidine-3,2'-indene]-2-carboxamide 1588285 N, Y 0.343333333333333 0.51 0.343333333333333 6 6.17670089285715 6 6.17670089285715 4.52525316787453 4.52525316787453 Yes 4.92489690609138 1.36494040525876 1.65144772498262 C41H53N7O6 CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C2CCCCC2)C(=O)N3CC4(Cc5ccccc5C4)C3C(=O)NC(CC6CC6)C(=O)C(=O)NC7CC7 RQVAOVGXPZRIIW-NQFMKVNGSA-N 1-((S)-2-((S)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-N-(1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl)-1',3'-dihydrospiro[azetidine-3,2'-indene]-2-carboxamide 1588314 N, Y 0.190212014134276 0.133674911660777 0.108939929328622 283 4.81025934187279 283 4.95082276785714 4.54670118876846 4.54670118876846 Yes 1.0888823703847 0.404121579088683 C33H27ClF3N5O3 COc1cc(ccc1Cl)c2nn(cc2c3ccncc3)c4cccc(NC(=O)c5ccc(N6CCOCC6)c(c5)C(F)(F)F)c4 KDESCVAKXJMELW-UHFFFAOYSA-N N-(3-(3-(4-Chloro-3-methoxyphenyl)-4-(pyridin-4-yl)-1Hpyrazol-1-yl)phenyl)-4-morpholino-3-(trifluoromethyl)benzamide 1588736 N, Y 0.21 0.81 0.21 5 5.43087053571428 5 5.08808303571429 3.89858123471414 3.89858123471414 Yes 1.3051114570625 1.18950180100014 C37H70Br2N4 [Br-].[Br-].CC[N+](CC)(CCCCC[N+](CC)(CC)CC\N=C\1/C[C@H]2CC[C@]1(C)C2(C)C)CC\N=C\3/C[C@H]4CC[C@]3(C)C4(C)C UHSYXJKSFMAOCF-JPQYTUBESA-L N1,N1,N5,N5-Tetraethyl-N1,N5-bis(2-((E)-((1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)ethyl)pentane-1,5-diaminium bromide 1588739 N, Y 0.152857142857143 0.581428571428571 0.152857142857143 7 5.39750625 7 5.39769151785714 4.82588568730736 4.82588568730736 Yes 1.11848723065565 0.57180583054978 C41H78Br2N4 [Br-].[Br-].CC[N+](CC)(CCCCCCCCC[N+](CC)(CC)CC\N=C\1/C[C@H]2CC[C@]1(C)C2(C)C)CC\N=C\3/C[C@H]4CC[C@]3(C)C4(C)C BTKPUZLYYPSXJZ-AKKIWZJDSA-L N1,N1,N9,N9-Tetraethyl-N1,N9-bis(2-((E)-((1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)ethyl)nonane-1,9-diaminium bromide 1588740 N, Y 0.152857142857143 0.724285714285714 0.152857142857143 7 5.37285446428571 7 5.37154776785714 4.8853660458233 4.8853660458233 Yes 1.09951797213834 0.48618172203384 C42H80Br2N4 [Br-].[Br-].CC[N+](CC)(CCCCCCCCCC[N+](CC)(CC)CC\N=C\1/C[C@H]2CC[C@]1(C)C2(C)C)CC\N=C\3/C[C@H]4CC[C@]3(C)C4(C)C GRMIPJOMMZOQJI-CGJPUTEXSA-L N1,N1,N10,N10-Tetraethyl-N1,N10-bis(2-((E)-((1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)ethyl)decane-1,10-diaminium bromide 1588742 N, Y 0.21 0.41 0.21 5 5.03565 5 5.03565 4.03243787562474 4.03243787562474 Yes 1.24878551271415 1.00321212437526 C40H68Br2N4 [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 QMSATIVPOFAHLN-OGFSWNDNSA-L (R,R,E)-N,N'-(1,4-Phenylenebis(methylene))bis(N,Ndiethyl-2-((E)-((1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene)amino)ethanaminium)bromide 1588858 Y 0.51 1.01 0.51 2 5.014975 2 5.014975 5.7344874690082 5.7344874690082 Yes 0.874528896802587 -0.7195124690082 C25H25N3O5 COc1cc(O)c2C(=O)N(C=Cc2c1NC(=O)C=C)c3cccc(c3)C(=O)N4CCCCC4 WATSYYTVDIXSBK-UHFFFAOYSA-N 5-acryloylamino-8-hydroxy-6-methoxy-2-(3-(piperidin-1-ylcarbonyl)phenyl)isoquinoline-1(2H)-one 1589063 N, Y 0.676666666666667 0.676666666666667 0.176666666666667 6 5.79903125 6 5.79903125 5.86210953697217 5.86210953697217 Yes 0.989239660812488 -0.0630782869721704 C23H27N3O4S CO[C@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]13CN=C(Nc4ccc(OC)cc4)S3 RNUYQGIMSWSNQH-XXBNENTESA-N (+/-)trans-1-(tert-Butoxycarbonyl)-2-methoxy-2'-(4-methoxyphenylamino)spiro{indoline-3,5'-[4',5']-dihydrothiazole} 1589079 Y 0.676666666666667 1.01 0.176666666666667 6 5.563 6 5.563 6.99461149897734 6.99461149897734 Yes 0.79532651682132 -1.43161149897734 C20H27N3O4S CO[C@@H]1N(C(=O)OC(C)(C)C)c2ccccc2[C@@]13CN=C(S3)N4CCOCC4 YKGDTVGRMJNGQW-JXFKEZNVSA-N (+/-)cis-1-(tert-Butoxycarbonyl)-2-methoxy-2'-(morpholine-4-yl)spiro{indoline-3,5'-[4',5']-dihydrothiazole} 1589333 N, Y 0.76 0.76 0.76 4 6.80603125 4 6.80603125 6.6786828701149 6.6786828701149 Yes 4.4575 1.01906788843874 0.1273483798851 C37H36N4O11S COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc(cc4)S(=O)(=O)N5CCN(CC5)c6ccc(cc6)[N+](=O)[O-])c7cc8OCOc8cc27 FNYAMZWQHFWRIJ-ZHDMNIQSSA-N 4-beta-N-[N-(4-Nitrophenyl piperazinyl)-4-aminophenylsulfonamide]-4'-O-demethyl-4-deoxypodophyllotoxin 1589518 Y 0.343333333333333 1.01 0.343333333333333 3 6.15922546999371 3 6.15922546999371 5.78781874056874 5.78781874056874 Yes 1.06417041480958 0.37140672942497 C52H82O21 C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC[C@]78OC[C@@]9(CC[C@@](C)(C[C@@H]79)C=O)C(=O)C[C@@]68C)C4(C)C)[C@H](O)[C@H]3O)[C@@H]2O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H](O)[C@H]1O UJKYHLSFZJRGBL-KEBISRCLSA-N (1S,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5,9,9,13,20-hexamethyl-2-oxo-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde 1589522 Y 0.676666666666667 1.01 0.343333333333333 3 5.2633 3 5.2633 3.84720575851645 3.84720575851645 Yes 1.36808383288281 1.41609424148355 C51H84O18 CCCCO[C@@H]1OC[C@]23CC[C@@]1(C)C[C@H]2C4=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]3O JVURSZYCQGOREA-HNSZYCTNSA-N 3beta-O-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranosyl-30(S)-3beta,16alpha-dihydroxy-30-butoxy-28,30-epoxyolean-12-en 1589856 N, Y 1.01 0.895714285714286 1.01 35 5.3369837244898 35 5.45501344866072 6.20168231521179 6.69 Yes 6.69 0.815398123865578 -1.23498655133928 C20H16N2O3S COc1ccc(cc1)S(=O)(=O)n2ccc3ccnc(c4ccccc4)c23 KKOMZBWXKOQQHU-UHFFFAOYSA-N 7-Phenyl-1-(4-methoxybenzenesulfonyl)-6-azaindole 1589864 N, Y 1.01 0.867142857142857 1.01 35 5.64529556122449 35 5.71910887276786 5.50364133183466 6.87 Yes 6.87 0.832475818452381 -1.15089112723214 C19H15N3O3S COc1ccc(cc1)S(=O)(=O)n2ccc3ccnc(c4ccncc4)c23 SGWXMJSATDOAEF-UHFFFAOYSA-N 1-(4-Methoxybenzenesulfonyl)-7-(pyridin-4-yl)-6-azaindole 1589865 N, Y 0.993606557377049 0.40344262295082 0.878852459016393 61 5.27406394906323 61 5.41887855357143 7.26881496603188 7.57666666666667 Yes 7.57666666666667 0.715206144334108 -2.15778811309524 C18H14N2O4S COc1ccc(cc1)S(=O)(=O)n2ccc3ccnc(c4occc4)c23 IZAAPPPGNNSEMR-UHFFFAOYSA-N 7-(2-Furanyl)-1-(4-methoxybenzenesulfonyl)-6-azaindole 1589866 N, Y 1.01 0.695714285714286 1.01 35 5.74720015306122 35 5.85687712053571 5.88246579328021 7.04 Yes 7.04 0.831942772803368 -1.18312287946429 C18H14N2O3S2 COc1ccc(cc1)S(=O)(=O)n2ccc3ccnc(c4cccs4)c23 VLQQKULGYCFLGJ-UHFFFAOYSA-N 1-(4-Methoxybenzenesulfonyl)-7-(2-thiophenyl)-6-azaindole 1628009 N, Y 0.843333333333333 0.343333333333333 0.343333333333333 6 6.168546875 6 6.168546875 3.49505694899243 3.49505694899243 Yes 1.76493458190382 2.67348992600757 C34H44O12 CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]23[C@]4(C)[C@@H](C[C@H]5C(C)(C)[C@@H](C[C@H](OC(=O)C)[C@]5(C)[C@@H]14)OC(=O)C)OC(=O)C)c6cocc6 RPPVTVIFAKGTDU-SZEXXHSXSA-N 11alpha-ACETOXYKHIVORIN 1592115 Y 0.843333333333333 1.01 0.343333333333333 6 5.8916875 6 5.8916875 3.45713713008808 3.45713713008808 Yes 1.70420995126968 2.43455036991192 C43H58O16 CO[C@@H]1C(OC(=O)C(C)C)[C@@]2(C)[C@@H](OC(=O)\C(=C(/OC)\C(C)C)\C2[C@]34OC5(C)OC67CC(C)([C@H](CC(=O)OC)[C@@]6(C)[C@@]13O5)C(OC(=O)C)[C@]7(OC)[C@H]4OC)c8cocc8 UXEQRVDJXHNPFC-YZWLQPDGSA-N CHUKRASIN METHYL ETHER CHUKRASIN METHYL ETHER 1592122 N, Y 1.01 0.81 0.21 5 5.04356250000001 5 5.04356250000001 4.86654169691688 4.86654169691688 Yes 1.03637507168495 0.17702080308313 C41H52O17 CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)CC23OC4(C)O[C@]15[C@]6(C)[C@@H](CC(=O)OC)C7(C)CC6(O)[C@](O)(C7OC(=O)C8(C)OC8C)[C@@H](OC(=O)C)[C@]35O4)c9cocc9 HPSILLNWMJOWNM-UJMOMDHXSA-N UTILIN UTILIN 1603703 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 5.26191964285714 3 5.26191964285714 5.18542904923584 5.18542904923584 Yes 5.3779438144681 1.0147510635851 0.0764905936212994 C47H69N7O10S Cc1c(C)c(c(C)c2CC(C)(C)Oc12)S(=O)(=O)\N=C(\N)/NCCC[C@@H]3N(CC(=O)OC(C)(C)C)[C@H](CNC3=O)[C@H](Cc4cn(C(=O)OC(C)(C)C)c5ccccc45)NC(=O)OC(C)(C)C USJMIDQNXUXDRD-REAFWAPUSA-N (5R,3S)-5-((S)-1-((tert-Butoxycarbonyl)amino-2-(1-(tertbutoxycarbonyl)-indol-3-yl))ethyl)-4-(tert-butoxycarbonyl)methyl-3-(3-(2-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)propyl)-2-oxopiperazine 1603928 N, Y 0.26 0.51 0.26 4 5.11117299107143 4 6.3891875 5.51054278844242 5.51054278844242 Yes 1.15944794284157 0.87864471155758 C20H24O6 CC1(C)C=CC(=O)[C@]23CO[C@](O)([C@@H](O)[C@H]12)[C@@]45[C@H](O)[C@@H](CC[C@@H]34)C(=C)C5=O YDPSYKIKIUJTHO-OHIPTLTGSA-N (4aR,5S,6S,6aR,9S,11aS,11bS,14R)-5,6,14-Trihydroxy-4,4-dimethyl-8-methylene-4,4a,5,6,9,10,11,11a-octahydro-1H-6,11b-(epoxymethano)-6a,9-methanocyclohepta[a]-naphthalene-1,7(8H)-dione 1604107 Y 1.01 1.01 0.343333333333333 3 8.072 3 8.072 4.20580296976263 4.20580296976263 Yes 1.91925300781638 3.86619703023737 C39H63FN9O8P3 CCN1CCN(Cc2ccc(F)cc2)p13np(np(n3)(N4CCC5(CC4)OCCO5)N6CCC7(CC6)OCCO7)(N8CCC9(CC8)OCCO9)N%10CCC%11(CC%10)OCCO%11 HYSBZIKNJCBKOD-UHFFFAOYSA-N 7,7,9,9-Tetrakis-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-1-ethyl-4-(4-fluoro-benzyl)-1,4,6,8,10-pentaaza-5lambda*5*,7lambda*5*,9lambda*5*-triphospha-spiro[4.5]deca-5,7,9-triene 1604109 N, Y 1.01 0.295714285714286 0.152857142857143 7 6.60215625 7 6.60215625 3.9647877030939 3.9647877030939 Yes 1.66519792342174 2.6373685469061 C38H61FN9O8P3 CN1CCN(Cc2ccc(F)cc2)p13np(np(n3)(N4CCC5(CC4)OCCO5)N6CCC7(CC6)OCCO7)(N8CCC9(CC8)OCCO9)N%10CCC%11(CC%10)OCCO%11 AZUZHRHKHYQSAK-UHFFFAOYSA-N 7,7,9,9-Tetrakis-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-1-(4-fluoro-benzyl)-4-methyl-1,4,6,8,10-pentaaza-5lambda*5*,7lambda*5*,9lambda*5*-triphospha-spiro[4.5]deca-5,7,9-triene 1604376 N, Y 0.51 0.51 0.51 4 4.966678125 4 5.001375 4.70010458920818 4.70010458920818 Yes 1.06409866101354 0.301270410791821 C20H13ClN4O4S Clc1ccc(cc1)n2cc(CN3C(=O)S\C(=C/c4ccc5OCOc5c4)\C3=O)nn2 VPMTVEZIXKTRRW-LSCVHKIXSA-N 5-(Benzo[1,3]dioxol-5-ylmethylene)-3-((1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)methyl)thiazolidine-2,4-dione 1604601 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.3165625 3 5.3165625 5.87002481944687 5.87002481944687 Yes 0.905713802501601 -0.55346231944687 C37H47NO8S CCCCCCCC1C(CO[C@@H]2O[C@@H]3CO[C@@H](O[C@@H]3[C@H](OCc4ccccc4)[C@H]2O)c5ccccc5)N1S(=O)(=O)c6ccc(C)cc6 XVZZSRVIPPWEJZ-JUQYOMPMSA-N 2,3-[N-(4-Methylbenzenesulfonyl)imino]decyl 3-O-benzyl-4,6-O-(S)-benzylidene-beta-D-galactopyranoside 1604872 N, Y 0.985609756097561 0.814878048780488 0.546585365853659 41 4.9214450130662 41 5.31511699054622 8.8171717144873 9.06531231128258 Yes 9.06531231128257 0.58631372070117 -3.75019532073636 C21H25NO4 COc1ccc2C(=CCCCc2c1N)c3cc(OC)c(OC)c(OC)c3 SYYBLRUEWHUFHM-UHFFFAOYSA-N 3-Methoxy-9-(3',4',5'-trimethoxyphenyl)-6,7-dihydro-5H-benzo[7]annulen-4-amine, 3-methoxy-9-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[7]annulen-4-amine 1604897 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.2750859375 3 6.2750859375 5.33377488655259 4.6965182467242 Yes 1.33611445923304 1.5785676907758 C29H12F6N4O13 Oc1c(Oc2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])c(Oc3c(cc(cc3[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])cc4OC(=CC(=O)c14)c5ccccc5 QOPCJPHSPVTXPK-UHFFFAOYSA-N 6,7-Bis(2,6-dinitro-4-(trifluoromethyl)phenoxy)-5-hydroxy-2-phenyl-4H-chromen-4-one 1604908 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.3337109375 3 5.3337109375 5.12836789343308 4.24788202267654 Yes 1.25561654232085 1.08582891482346 C29H12Cl2F6N4O13 Oc1cc(Oc2c(cc(c(Cl)c2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])cc3OC(CC(=O)c13)c4ccc(Oc5c(cc(c(Cl)c5[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])cc4 PQQWNGBULDOTTM-UHFFFAOYSA-N 7-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenoxy)-2-(4-(3-chloro-2,6-dinitro-4-(trifluoromethyl)phenoxy)phenyl)-5-hydroxychroman-4-one 1604917 Y 0.11 1.01 0.11 10 5.54331517857143 10 5.51375892857143 4.95463003320709 5.03823781166568 Yes 1.09438242788078 0.475521116905751 C21H24N8O2S2 CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)S(=O)(=O)N4CCN(C)CC4)ncc2C#N YKBWHMMFNLYZNJ-UHFFFAOYSA-N 4-(4-Methyl-2-(methylamino)thiazol-5-yl)-2-((3-((4-methylpiperazin-1-yl)sulfonyl)phenyl)amino)pyrimidine-5-carbonitrile 1605359 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 6.20016875 3 6.20016875 5.4936368826155 5.4936368826155 Yes 1.12860913134254 0.706531867384499 C39H46ClNO8 CC(=O)OC\C(=C/[C@@]1(O)O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]25O[C@H]15)[C@@H]6OC(C)(C)[C@@H]7C[C@@H]8C(=C)Cc9c(Cl)cc%10[nH]c4c6c%10c9[C@]78O)\C VNGSYFRLACXYBC-WRBVEGSUSA-N (2Z)-3-[(1S,2R,5S,6S,8S,9R,11S,14R,15S,24R,26R,27R)-20-chloro-5,9,27-trihydroxy-14,15,32,32-tetramethyl-23-methylidene-7,10,31-trioxa-17-azadecacyclo[24.4.2.0^{2,15}.0^{5,14}.0^{6,8}.0^{6,11}.0^{16,30}.0^{18,29}.0^{21,28}.0^{24,27}]dotriaconta-16(30),18,20,28-tetraen-9-yl]-2-methylprop-2-en-1-yl acetate 1606724 N, Y 0.51 0.51 0.51 8 5.00924553571429 8 4.99495982142857 4.29462036418667 4.29462036418667 Yes 4.40872050123681 1.163073659102 0.700339457241902 C26H21FN2S Cc1cc2c(SCCC2(c3c[nH]c4ccccc34)c5c[nH]c6ccccc56)cc1F NOOKFBKDNFANPG-UHFFFAOYSA-N 3,3'-(7-Fluoro-6-methylthiochroman-4,4-diyl)bis(1Hindole) 1606729 N, Y 0.51 0.76 0.51 8 5.00924553571429 8 4.99495982142857 3.70934277964007 3.70934277964007 Yes 4.50899550202476 1.34658890217562 1.2856170417885 C25H19ClN2S Clc1cccc2c1SCCC2(c3c[nH]c4ccccc34)c5c[nH]c6ccccc56 LQINBOZGCOJWRS-UHFFFAOYSA-N 3,3'-(8-Chlorothiochroman-4,4-diyl)bis(1H-indole) 1606979 Y 0.51 1.01 1.01 2 8.18946875 2 8.18946875 5.83234578859437 5.83234578859437 Yes 1.40414664130772 2.35712296140563 C41H51N7O8 COc1ccc(C[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H]3Cc4ccc(OC)c(Nc5ccc(C[C@H](N(C)C(=O)[C@H](C)NC2=O)C(=O)N3C)cc5)c4)cc1 LMNXINJMBXPQHE-BCJOXNEJSA-N (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-3,6,9,12,15,22,29-heptaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone 1607007 Y 1.01 1.01 1.01 2 7.65092857142858 2 7.65092857142858 7.31851761170093 7.31851761170093 Yes 1.04542053150165 0.332410959727651 C44H55NO14 CC(C)C(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 SEHFNYYJZGUCSW-WWVRXXAOSA-N (+/-)-3'-N-De-t-butoxycarbonyl-N-[1'',2''-dimethyl-propoxycarbonyl]docetaxel 1607008 Y 1.01 1.01 1.01 2 7.65092857142858 2 7.65092857142858 7.31851761170093 7.31851761170093 Yes 1.04542053150165 0.332410959727651 C44H55NO14 CC(C)[C@@H](C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 SEHFNYYJZGUCSW-LCNMGATESA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-[({[(2R)-3-methylbutan-2-yl]oxy}carbonyl)amino]-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1607009 Y 1.01 1.01 1.01 2 7.62457142857143 2 7.62457142857143 7.08226876574845 7.08226876574845 Yes 1.07657188406146 0.54230266282298 C44H55NO14 CC(C)[C@H](C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 SEHFNYYJZGUCSW-GDQWOZPYSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-[({[(2S)-3-methylbutan-2-yl]oxy}carbonyl)amino]-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1607010 Y 1.01 1.01 1.01 2 8.26264732142858 2 8.26264732142858 7.31851761170093 7.31851761170093 Yes 1.12900559373092 0.944129709727649 C43H53NO14 CCC(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 LRULJASXHMVINL-BOWMDRDSSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(butan-2-yloxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1607011 Y 1.01 1.01 1.01 2 8.26264732142858 2 8.26264732142858 7.08226876574845 7.08226876574845 Yes 1.1666667271071 1.18037855568013 C43H53NO14 CC[C@@H](C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 LRULJASXHMVINL-JWYXGPHASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-({[(2R)-butan-2-yloxy]carbonyl}amino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1607012 Y 1.01 1.01 1.01 2 8.23629017857143 2 8.23629017857143 7.08226876574845 7.08226876574845 Yes 1.16294515938227 1.15402141282298 C43H53NO14 CC[C@H](C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 LRULJASXHMVINL-ZQHVNUCSSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-({[(2S)-butan-2-yloxy]carbonyl}amino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1607013 Y 1.01 1.01 1.01 2 7.65092857142858 2 7.65092857142858 7.1194125314969 7.1194125314969 Yes 1.07465728914854 0.53151603993168 C44H55NO14 CCC(C)(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 MQCPMAHSFASPOM-BGKJQISDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-({[(2-methylbutan-2-yl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1607014 Y 1.01 1.01 1.01 2 7.23907142857143 2 7.23907142857143 7.50288963057868 7.50288963057868 Yes 0.964837787173087 -0.26381820200725 C45H57NO14 CCCC(C)(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 GSGJWAOZLVVGGX-OAGWZNDDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-({[(2-methylpentan-2-yl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1607015 Y 1.01 1.01 1.01 2 7.23907142857143 2 7.23907142857143 7.60867133734736 7.60867133734736 Yes 0.951423856756469 -0.36959990877593 C45H57NO14 CC(C)C(C)(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6 CUGZYGJFUANBOZ-OAGWZNDDSA-N 3'-N-de-t-butoxycarbonyl-N-[1'',1'',2''-trimethyl-propoxycarbonyl]docetaxel 1607071 N, Y 0.191818181818182 0.646363636363636 0.282727272727273 11 6.18459334415584 11 5.23946428571428 5.41577093189498 5.41577093189498 Yes 4.9375 0.967445697316631 -0.1763066461807 C26H32O6 COC1=CC(=O)c2c3O[C@H](CO)[C@@](C)(CCC4C(=C)CCCC4(C)C)c3c(O)cc2C1=O FOTKGFOGIIZYTA-FVKAXFGDSA-N Marfuraquinocin C 1607109 N, Y 1.01 0.295714285714286 0.438571428571429 7 5.50287321428572 7 5.47929166666667 6.46574452743468 6.46574452743468 Yes 7.0275 0.847433987442218 -0.986452860768012 C27H24N2O8S4 COc1ccc(cc1O)C(=O)O[C@H]2C=COC=C3C[C@@]45SSSS[C@@](Cc6ccc(O)cc6)(N(C)C4=O)C(=O)N5[C@H]23 ONXASDRNDFVLMR-DOQQYFFYSA-N secoemestrin D 1607517 Y 1.01 1.01 0.76 4 4.98503125 4 4.98503125 4.13816594489868 4.13816594489868 Yes 6.7775 1.20464749755753 0.84686530510132 C23H28O6 COc1ccc2C(=C(CCO)CCCc2c1O)c3cc(OC)c(OC)c(OC)c3 KMXPQTBYMYXOJM-UHFFFAOYSA-N 8-(2-hydroxyethyl)-3-methoxy-9-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[7]annulen-4-ol 1607789 N, Y 0.81 0.61 1.01 5 5.18516625 5 5.60578125 5.32955969906654 5.32955969906654 Yes 5 1.05182821218455 0.276221550933459 C28H33NO8 C\C=C\C=C\C(=C\1/[C@H]2[C@](C)(O[C@@]3(O)[C@@](C)(O)C4=C(C(=O)C[C@H](N4)\C=C\C)C(=O)[C@@]23C)C(=C(C)C1=O)O)\O FBUMTPMBZLYMGG-QEOHZBGUSA-N Sorbicillamine B 1607930 N, Y 1.01 0.968333333333333 0.385 48 6.10948384061056 48 6.07283531861539 6.0506124275315 6.93752109116397 Yes 0.875360988285875 -0.864685772548578 C18H24O5Si COc1ccc(cc1O)[Si](C)(C)c2cc(OC)c(OC)c(OC)c2 YBAYJPQARJKVSQ-UHFFFAOYSA-N 5-(Dimethyl(3,4,5-trimethoxyphenyl)silyl)-2-methoxyphenol 1607936 N, Y 1.01 0.51 1.01 2 7.23628878564626 2 6.89919089673913 5.19319225141057 5.19319225141057 Yes 1.32850673780952 1.70599864532856 C18H24O4Si COc1ccc(cc1)[Si](C)(C)c2cc(OC)c(OC)c(OC)c2 BEHUPMUBXGUXNZ-UHFFFAOYSA-N (4-Methoxyphenyl)dimethyl(3,4,5-trimethoxyphenyl)silane 1607943 Y 1.01 1.01 1.01 2 6.57836930222789 2 6.89919089673913 5.38689119276651 5.38689119276651 Yes 1.28073700578978 1.51229970397262 C18H24O5Si COc1ccc(cc1O)[Si](C)(C)c2ccc(OC)c(OC)c2OC LMKOZVANASYTOS-UHFFFAOYSA-N 5-(Dimethyl(2,3,4-trimethoxyphenyl)silyl)-2-methoxyphenol 1607945 N, Y 1.01 0.51 0.51 2 4.96361942439354 2 6.89919089673913 4.88577712912264 4.88577712912264 Yes 1.41209693246447 2.01341376761649 C17H20O5Si COc1ccc(cc1O)[Si](C)(C)c2cc(OC)c3OCOc3c2 SXROELYSWJBPFX-UHFFFAOYSA-N 2-Methoxy-5-((7-methoxybenzo[d][1,3]dioxol-5-yl)dimethylsilyl)phenol 1607947 N, Y 1.01 0.51 1.01 2 6.23009682415771 2 6.89919089673913 5.24174977334317 5.24174977334317 Yes 1.31619997044209 1.65744112339596 C20H28O5Si CC[Si](CC)(c1ccc(OC)c(O)c1)c2cc(OC)c(OC)c(OC)c2 RYGNIQVIVDSMMC-UHFFFAOYSA-N 5-(Diethyl(3,4,5-trimethoxyphenyl)silyl)-2-methoxyphenol 1607949 N, Y 1.01 0.655833333333333 0.385 48 7.34871581605001 48 7.33843393183015 6.20558703611694 7.16953928628499 Yes 1.02355725225863 0.168894645545159 C19H24O5Si COc1ccc(cc1O)[Si]2(CCC2)c3cc(OC)c(OC)c(OC)c3 GKFXVPXWFBFIAB-UHFFFAOYSA-N 2-Methoxy-5-(1-(3,4,5-trimethoxyphenyl)siletan-1-yl)phenol 1607950 N, Y 1.01 0.801666666666667 0.385 48 7.3634944868482 48 7.3488835210553 6.45830953230703 7.16953928628499 Yes 1.02501475026623 0.179344234770309 C17H22O5Si COc1ccc(cc1O)[SiH](C)c2cc(OC)c(OC)c(OC)c2 BEKCYMHSAKFALG-UHFFFAOYSA-N 2-Methoxy-5-(methyl(3,4,5-trimethoxyphenyl)silyl)phenol 1607956 Y 1.01 1.01 0.51 4 6.80603125 4 6.80603125 5.52581079052483 5.52581079052483 Yes 5.22333333333333 1.23168011139114 1.28022045947517 C37H40N4O12 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)N[C@@H](C(C)C)C(=O)N4CCN(CC4)c5ccc(cc5)[N+](=O)[O-])c6cc7OCOc7cc26 NWICFZMHHZRZPK-AXNDWCMNSA-N N-[1-Oxyl-(4'-demethylepipodophyllotoxin)]-L-valine-4-(4-p-nitrophenyl-piperazine)carbomate 1608033 Y 1.01 1.01 0.51 4 6.20328125 4 6.20328125 5.56752960930048 5.56752960930048 Yes 5.43666666666667 1.1141891799978 0.63575164069952 C37H40N4O12S COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)N[C@@H](CCSC)C(=O)N4CCN(CC4)c5ccc(cc5)[N+](=O)[O-])c6cc7OCOc7cc26 FFYKYKNSKHOOQW-UKGQIFRZSA-N N-[1-Oxyl-(4'-demethylepipodophyllotoxin)]-L-methionine-4-(4-p-nitrophenyl-piperazine)carbomate 1608039 Y 0.51 1.01 0.51 4 5.70949330357143 4 6.85672767857143 3.9102323055566 3.9102323055566 Yes 5.66 1.7535346093959 2.94649537301483 C25H27NO9 CCCNC(=O)O[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(O)c(OC)c3)c4cc5OCOc5cc14 JFVQHPUJYAEINC-HJIBZVINSA-N 4'-Demethylepipodophyllotoxin 4-beta-[N-(n-propyl)]carbamate 1608041 N, Y 0.51 0.76 0.51 4 8.44065625 4 8.44065625 5.55909611283936 5.55909611283936 Yes 5.81666666666667 1.51835047976691 2.88156013716064 C27H29NO9 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)NC4CCCC4)c5cc6OCOc6cc25 MUYNNDJXQYNQBC-YMACDFMISA-N 4'-Demethylepipodophyllotoxin 4-beta-(N-cylcopentyl)carbamate 1608042 Y 0.51 1.01 0.51 4 7.9720625 4 7.9720625 5.02614500648913 5.02614500648913 Yes 5.47333333333333 1.58611868334628 2.94591749351087 C28H31NO9 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)NC4CCCCC4)c5cc6OCOc6cc25 DTXQSKIHMSDYJZ-DLTDCEFJSA-N 4'-Demethylepipodophyllotoxin 4-beta-(N-cyclohexyl)carbamate 1608112 Y 1.01 1.01 0.21 5 7.89126339285715 5 7.89126339285715 4.38489980891062 4.38489980891062 Yes 1.79964508580588 3.50636358394653 C42H56N2O10 O=C(CC1CCC2(CC1)OOC3(OO2)C4CC5CC(CC3C5)C4)Nc6cccc(NC(=O)CC7CCC8(CC7)OOC9(OO8)C%10CC%11CC(CC9C%11)C%10)c6 MQTWAFDRCVHVNG-UHFFFAOYSA-N N,N'-1,3-phenylenebis[2-(dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',2''-tricyclo[3.3.1.1(3,7)]decan]-4-yl)acetamide] 1608114 Y 1.01 1.01 0.176666666666667 6 7.01262053571429 6 6.82337053571429 5.13280982211997 5.13280982211997 Yes 1.3293635985321 1.69056071359432 C44H60N2O10 O=C(CC1CCC2(CC1)OOC3(OO2)C4CC5CC(CC3C5)C4)NCc6cccc(CNC(=O)CC7CCC8(CC7)OOC9(OO8)C%10CC%11CC(CC9C%11)C%10)c6 ZXHKDRYONYBPAA-UHFFFAOYSA-N 2-{dispiro[adamantane-2,2'-[1,3,4,6]tetraoxane-5',1'-cyclohexane]-4'-yl}-N-({3-[(2-{dispiro[adamantane-2,2'-[1,3,4,6]tetraoxane-5',1'-cyclohexane]-4'-yl}acetamido)methyl]phenyl}methyl)acetamide 1608117 N, Y 1.01 0.635 0.135 8 5.21704765625 8 5.21704765625 3.55143770653395 3.55143770653395 Yes 1.46899596370553 1.66560994971605 C40H60N2O10 O=C(CC1CCC2(CC1)OOC3(OO2)C4CC5CC(CC3C5)C4)NCCCCNC(=O)CC6CCC7(CC6)OOC8(OO7)C9CC%10CC(CC8C%10)C9 DVBXOUXSTCIMBG-UHFFFAOYSA-N N,N'-butane-1,4-diylbis[2-(dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',2''-tricyclo[3.3.1.1(3,7)]decan]-4-yl)acetamide] 1608929 N, Y 1.01 0.843333333333333 0.51 6 5.0563125 6 5.874 4.64407372443666 4.77337854612638 Yes 1.23057493622977 1.10062145387362 C36H41N7O9 COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)N[C@H](Cc3ccccc3)C(=O)NC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 HWIQIPSEESTSSO-GBZMLJNNSA-N N-((R)-1-(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methylamino)-1-oxo-3-phenylpropan-2-yl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamide 1608946 N, Y 1.01 0.867142857142857 0.438571428571429 7 3.7490119047619 7 5.03159375 3.99832168100878 3.98167559926851 Yes 1.26368751661345 1.04991815073149 C27H31N5O9 COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)\CCC(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45 RRVOWGQBRXOMMA-CLBWUQBCSA-N Mycophenolic-Adenosine ester 1608957 N, Y 1.01 0.81 0.21 5 6.63782232142857 5 6.34969642857143 3.27354048245863 3.09334367791375 Yes 2.05269672229045 3.25635275065768 C27H31N5O13P2S COc1c(C)c2COC(=O)c2c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)nc(nc45)c6cccs6 NDBGVXISJSTOQX-WUINPQGNSA-N Mycophenolic 2-(2-thienyl)-adenosin-5'-yl-methylenebis(phosphonate) 1608958 N, Y 1.01 0.81 0.21 5 5.55362767857143 5 4.89516517857143 2.81409986906012 2.51100298329267 Yes 1.94948600664441 2.38416219527876 C31H37N5O14P2 COc1c(C)c2COC(=O)c2c(O)c1CCOP(=O)(O)CP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)nc(COCc6ccccc6)nc45 MWGPPRQZTBQADT-XOJJSJOFSA-N Mycophenolic 2-benzyloxymethyl-adenosin-5'-yl-methylenebis(phosphonate) 1609306 Y 1.01 1.01 0.581428571428571 7 7.27843749999999 7 7.27843749999999 7.65604166666667 7.65604166666667 Yes 6.03663528309711 0.950678930038911 -0.377604166666681 C47H53NO13 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC)C(=O)[C@]13C)C5(C)C)C SRWLNUYRJVQANS-MZXODVADSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609307 Y 1.01 1.01 0.635 8 7.87921874999999 8 7.87921874999999 5.94841379437454 5.94841379437454 Yes 6.41627735453318 1.32459156715887 1.93080495562545 C44H55NO13 CO[C@H]1C(=O)[C@]2(C)CC[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C HPINLBCXKLHCAI-KWUQKMSRSA-N (1S,2S,3R,4S,7R,10R,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609308 Y 1.01 1.01 0.51 8 7.92575000000001 8 7.92575000000001 5.33340193232171 5.33340193232171 Yes 6.58749842438894 1.48605901084785 2.5923480676783 C42H59NO13 CO[C@H]1C(=O)[C@]2(C)CC[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C WSUSFQQYPJCTBS-IJPYKHGGSA-N (1S,2S,3R,4S,7R,10R,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-1-hydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609309 Y 1.01 1.01 0.581428571428571 7 7.37453125 7 7.37453125 6.73846237315788 6.73846237315788 Yes 6.01837489035464 1.09439377140041 0.636068876842122 C49H56N2O14 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)N(C)C)C(=O)[C@]13C)C5(C)C)C NOCICHQCHXOOFE-MUQZGBOESA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-12-[(dimethylcarbamoyl)oxy]-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609310 Y 1.01 1.01 0.565555555555556 9 7.92525 9 7.92525 6.42703301587879 6.42703301587879 Yes 6.5045089437023 1.23311176096648 1.49821698412121 C47H60N2O15 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC(=O)N(C)C)C(=O)[C@]13C)C5(C)C)C VEEZCBSCSARZSZ-LPJXRXTRSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1-hydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609311 Y 1.01 1.01 0.581428571428571 7 5.51806250000001 7 5.51806250000001 5.39999397471472 5.39999397471472 Yes 5.97861870302833 1.02186456611584 0.118068525285289 C46H59N3O15 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccn6)C(=C([C@@H](OC(=O)N(C)C)C(=O)[C@]13C)C5(C)C)C HQLJWDBCLADPDR-TYRUGJKKSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(pyridin-2-yl)propanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1-hydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609312 Y 1.01 1.01 0.635 8 7.95115625 8 7.95115625 7.40342147753498 7.40342147753498 Yes 6.33084894449165 1.07398400511535 0.54773477246502 C45H64N2O15 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C([C@@H](OC(=O)N(C)C)C(=O)[C@]13C)C5(C)C)C SFQQHROWKOLDJN-BYOOWSCBSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-1-hydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609313 Y 1.01 1.01 0.581428571428571 7 7.83290625 7 7.83290625 6.00159478497215 6.00159478497215 Yes 6.1249124894606 1.30513747272865 1.83131146502785 C48H53NO15 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)OC)C(=O)[C@]13C)C5(C)C)C VZECOSBRFJVFDM-LNGFJVFZSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-9-methoxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609314 Y 1.01 1.01 0.51 8 5.97 8 5.97 6.64282428487864 6.64282428487864 Yes 6.55116771363971 0.89871412278506 -0.672824284878639 C46H57NO16 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC(=O)OC)C(=O)[C@]13C)C5(C)C)C NTKLKKOXFQMCKY-TYRUGJKKSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9-methoxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609315 Y 1.01 1.01 0.635 8 6.03996875 8 6.03996875 6.74727267210811 6.74727267210811 Yes 6.54439819074375 0.895171878108326 -0.70730392210811 C44H61NO16 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C([C@@H](OC(=O)OC)C(=O)[C@]13C)C5(C)C)C SLCUDSGNGAVNAO-GNAFXECPSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-1-hydroxy-9-methoxy-12-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609316 Y 1.01 1.01 0.635 8 6.7391875 8 6.7391875 7.66251173509188 7.66251173509188 Yes 6.20127495883404 0.879501100029205 -0.92332423509188 C49H56N2O14 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)N(C)C GNAWDENJRYYKPX-MUQZGBOESA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-9-[(dimethylcarbamoyl)oxy]-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609317 Y 1.01 1.01 0.635 8 7.49921875 8 7.49921875 6.29120114270136 4.89044082026664 Yes 6.37068624636754 1.53344433060558 2.60877792973336 C47H60N2O15 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C)OC(=O)N(C)C XVZNFAAFLPHWPJ-LPJXRXTRSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-9-[(dimethylcarbamoyl)oxy]-1-hydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609318 Y 1.01 1.01 0.635 8 5.97 8 5.97 6.51622837179068 6.51622837179068 Yes 6.18253618841305 0.916174151575879 -0.54622837179068 C46H59N3O15 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccn6)C(=C1C5(C)C)C)OC(=O)N(C)C IMDAAAFISIQHIH-TYRUGJKKSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(pyridin-2-yl)propanoyl]oxy}-9-[(dimethylcarbamoyl)oxy]-1-hydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609319 Y 1.01 1.01 0.676666666666667 6 7.95115625 6 7.95115625 7.02341166125987 7.02341166125987 Yes 6.40007323516945 1.13209315265648 0.927744588740129 C45H64N2O15 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C)OC(=O)N(C)C BMSLIQRKQBFLMU-BYOOWSCBSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9-[(dimethylcarbamoyl)oxy]-1-hydroxy-12-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609320 Y 1.01 1.01 0.676666666666667 6 7.83290625 6 7.83290625 4.21732489979731 4.21732489979731 Yes 6.18684070038121 1.85731629317354 3.61558135020269 C48H53NO15 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)OC(=O)OC YICUVVKDRUHJHT-LNGFJVFZSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-12-methoxy-9-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609321 Y 1.01 1.01 0.724285714285714 7 6.00509375 7 6.00509375 4.21845654607893 4.21845654607893 Yes 6.50974064694452 1.42352864949664 1.78663720392107 C46H57NO16 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C1C5(C)C)C)OC(=O)OC LNTCDZAZTNTFLM-TYRUGJKKSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-12-methoxy-9-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609322 Y 1.01 1.01 0.676666666666667 6 5.94409375000001 6 5.94409375000001 5.84487116719442 5.84487116719442 Yes 6.110020747001 1.01697600853249 0.0992225828055906 C45H56N2O16 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccn6)C(=C1C5(C)C)C)OC(=O)OC LOWBLHHNSSFOCY-CXBRHVDASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(pyridin-2-yl)propanoyl]oxy}-1-hydroxy-12-methoxy-9-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609323 Y 1.01 1.01 0.565555555555556 9 6.03996875 9 6.03996875 5.75437037234409 5.75437037234409 Yes 6.94509252831058 1.04963155987117 0.285598377655909 C44H61NO16 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C5(C)C)C)OC(=O)OC KMQVHPJBDWNXNB-GNAFXECPSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-1-hydroxy-12-methoxy-9-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1609324 Y 1.01 1.01 0.635 8 7.780875 8 7.780875 5.12890901444566 5.12890901444566 Yes 6.38731803792502 1.51706239632737 2.65196598555434 C48H51NO15 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C([C@@H](OC)C(=O)[C@]13C)C6(C)C)C MLKPYCHOESOSAO-MLHGZDDQSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-9,12-dimethoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609325 Y 1.01 1.01 0.565555555555556 9 7.780875 9 7.780875 6.43833979763459 6.43833979763459 Yes 6.38455552932711 1.20852195512555 1.34253520236541 C46H55NO16 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C([C@@H](OC)C(=O)[C@]13C)C6(C)C)C FTCXJADVMHXSQS-MFZGBUFDSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-9,12-dimethoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609326 Y 1.01 1.01 0.635 8 5.89206250000001 8 5.89206250000001 5.99079876525012 5.99079876525012 Yes 6.3430273828915 0.983518681044198 -0.0987362652501105 C45H54N2O16 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccn7)C(=C([C@@H](OC)C(=O)[C@]13C)C6(C)C)C MMIPBYYFZQOYPO-VETPAINASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(pyridin-2-yl)propanoyl]oxy}-9,12-dimethoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609327 Y 1.01 1.01 0.565555555555556 9 7.81575 9 7.81575 7.39545270552318 7.39545270552318 Yes 6.36356586636434 1.05683185481842 0.42029729447682 C44H59NO16 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C([C@@H](OC)C(=O)[C@]13C)C6(C)C)C QIXHMNCRBYSZPM-ZQRPHVBESA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9,12-dimethoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609328 Y 1.01 1.01 0.565555555555556 9 7.665625 9 7.665625 6.51937028491455 6.51937028491455 Yes 6.53651109493574 1.17582291923774 1.14625471508545 C45H53NO15 CO[C@H]1C(=O)[C@]2(C)CC[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C1C6(C)C)C VIPOBTLDVKYOHC-DYMNKSSESA-N (1S,2S,3R,4S,7R,10R,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609329 Y 1.01 1.01 0.581428571428571 7 5.98671875000001 7 5.98671875000001 7.07603573668665 7.07603573668665 Yes 6.01330966860461 0.846055471280489 -1.08931698668664 C45H53NO16 CO[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C1C6(C)C)C PRRHAKUNMDPHBL-VETPAINASA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-9-hydroxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609330 Y 1.01 1.01 0.51 10 5.8920625 10 5.89206250000001 5.75740545499851 4.52402349032219 Yes 6.24509684445948 1.30239432058749 1.36803900967782 C48H58N2O17 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C([C@@H](OC(=O)N(C)C)C(=O)[C@]13C)C6(C)C)C LDMYVUVPUGUSHR-IKNIDKHFSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-9-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609331 Y 1.01 1.01 0.635 8 6.08253125 8 6.08253125 6.80166799817484 6.80166799817484 Yes 6.38169477989172 0.894270530645158 -0.719136748174839 C47H57N3O17 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccn7)C(=C([C@@H](OC(=O)N(C)C)C(=O)[C@]13C)C6(C)C)C FWZHHMAVFQEEMW-QCBQWPGPSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(pyridin-2-yl)propanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-9-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609332 Y 1.01 1.01 0.565555555555556 9 5.5919375 9 5.5919375 7.09370392882951 7.09370392882951 Yes 6.46597495689 0.788295868576332 -1.50176642882951 C46H62N2O17 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C([C@@H](OC(=O)N(C)C)C(=O)[C@]13C)C6(C)C)C QGOGKIUWKPNHQZ-QNAQGPDFSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-12-[(dimethylcarbamoyl)oxy]-9-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609333 Y 1.01 1.01 0.635 8 5.9305625 8 5.9305625 6.80097504680608 6.80097504680608 Yes 6.27611847983079 0.87201650633686 -0.87041254680608 C47H55NO18 CO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C([C@@H](OC(=O)OC)C(=O)[C@]13C)C6(C)C)C HLHBSUWTYWEQFU-QCBQWPGPSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-9-methoxy-12-[(methoxycarbonyl)oxy]-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609334 Y 1.01 1.01 0.635 8 5.86615625 8 5.86615625 6.10456765511248 6.10456765511248 Yes 6.28381981577918 0.960945407016202 -0.238411405112479 C48H58N2O17 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C1C6(C)C)C)OC(=O)N(C)C XTSFELBXACISES-IKNIDKHFSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-9-[(dimethylcarbamoyl)oxy]-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609335 Y 1.01 1.01 0.635 8 6.08253125 8 6.08253125 5.87008160744117 5.87008160744117 Yes 6.42623487845431 1.03619194020906 0.21244964255883 C47H57N3O17 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccn7)C(=C1C6(C)C)C)OC(=O)N(C)C OLYCDMNBVWFBBV-QCBQWPGPSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(pyridin-2-yl)propanoyl]oxy}-9-[(dimethylcarbamoyl)oxy]-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609336 Y 1.01 1.01 0.635 8 5.86615625 8 5.86615625 6.11476404473741 6.11476404473741 Yes 6.43122565860122 0.959343027315769 -0.248607794737409 C46H62N2O17 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C6(C)C)C)OC(=O)N(C)C WVAHPXJQZYFYSI-QNAQGPDFSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9-[(dimethylcarbamoyl)oxy]-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609337 Y 1.01 1.01 0.635 8 5.9305625 8 5.9305625 6.1293838197343 6.1293838197343 Yes 6.45327715479993 0.967562592655045 -0.1988213197343 C47H55NO18 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C1C6(C)C)C)OC(=O)OC AEYWDKDFKFVYDR-QCBQWPGPSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-12-methoxy-9-[(methoxycarbonyl)oxy]-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1609338 Y 1.01 1.01 0.635 8 5.8956875 8 5.8956875 7.51124663501088 7.51124663501088 Yes 6.35204721166715 0.784914646860276 -1.61555913501088 C45H59NO18 CO[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]56OC(=O)O[C@H]5[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=C1C6(C)C)C)OC(=O)OC BPHLOHMVUUKXFL-IRFJXNLFSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-12-methoxy-9-[(methoxycarbonyl)oxy]-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate 1610084 Y 1.01 1.01 0.343333333333333 3 7.06630825603748 3 7.06630825603748 5.84629980005276 5.84629980005276 Yes 1.20868044707076 1.22000845598472 C57H94N4O11S2 CCCCCC[C@@H](CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@H](C)OC3=O)OC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)OC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67 RPIISYBKMIWNPV-OHBITUHRSA-N 15,28-Di-O-biotinylsquamocin 1610085 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 3 6.92512610609417 3 6.92512610609417 5.99369289454844 5.99369289454844 Yes 1.15540222496099 0.931433211545726 C57H94N4O11S2 CCCCCC[C@@H](CCC[C@H](OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)[C@H]3CC[C@@H](O3)[C@H]4CC[C@@H](O4)[C@H](O)CCCCCCCCCCCCC5=C[C@H](C)OC5=O)OC(=O)CCCC[C@@H]6SC[C@@H]7NC(=O)N[C@H]67 AHZUTBUGRXTMLF-MTIVIGJBSA-N 24,28-Di-O-biotinylsquamocin 1610215 N, Y 1.01 0.26 1.01 4 4.96450602678572 4 5.19231785714286 4.95649026525139 4.95649026525139 Yes 4.5004712637275 1.04757955312548 0.23582759189147 C24H16N4O5 COc1cc(C=C(C#N)C#N)c(c(OC)c1OC)c2cc3OCOc3cc2C=C(C#N)C#N OBFAYLAQGDXLGL-UHFFFAOYSA-N 2,2'-Di(2,2'-dicyanovinyl)-4',5'-methylenedioxy-4,5,6-trimethoxybiphenyl 1610221 N, Y 0.81 0.81 0.81 5 5.04484077380952 5 5.56800818452381 4.59250522468772 4.59250522468772 Yes 4.7682925924526 1.21241194339685 0.97550295983609 C20H18N2O7 COc1cc(\C=C(/C)\[N+](=O)[O-])c(c2OCOc12)c3ccccc3\C=C(/C)\[N+](=O)[O-] CZRHPRDMMSZUKA-QHKWOANTSA-N (E)-2,2'-Di(2-methylnitrovinyl)-4-methoxy-5,6-methylenedioxybiphenyl 1610222 Y 0.581428571428571 1.01 0.581428571428571 7 5.66896160714286 7 5.8906755952381 5.52962373707736 5.52962373707736 Yes 5.84582251379517 1.0652941095684 0.36105185816074 C22H17NO7 COc1cc2\C=C\3/C(/C(NC3=O)=O)=C\c4cc5OCOc5cc4c2c(OC)c1OC UDDMZVUGPOWQJM-XJBFHTQVSA-N 10,11-Methylenedioxy-1,2,3-trimethoxydibenzocyclooctatetraene-6,7-succinimide 1610643 N, Y 0.962380952380952 0.724285714285714 0.914761904761905 21 6.07786335034014 21 6.11134652255639 6.35019670117485 7.61303787452803 Yes 0.802747421368275 -1.50169135197164 C18H17NO4S COc1cc(cc(OC)c1OC)C(=O)c2cc3cc(N)ccc3s2 VLKRUYISSBQNBB-UHFFFAOYSA-N (5-Aminobenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)-methanone 1610644 N, Y 0.962380952380952 0.486190476190476 0.914761904761905 21 5.13410570790816 21 5.12170518092105 6.22809177554415 7.24380278348988 Yes 0.707046469099694 -2.12209760256883 C19H19NO4S COc1cc(cc(OC)c1OC)C(=O)c2sc3ccc(N)cc3c2C FSOVQIYNJUPVFU-UHFFFAOYSA-N (3,4,5-Trimethoxyphenyl)(3-methyl-5-aminobenzo[b]thiophen-2-yl)methanone 1610646 N, Y 0.982222222222222 0.148888888888889 0.954444444444444 36 5.27323755787037 36 5.30772465861345 5.63480846299414 6.23184235014097 Yes 0.85171035472253 -0.924117691527521 C20H21NO5S COc1cc2sc(C(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c2cc1N QEEJUWSRTOJMCI-UHFFFAOYSA-N (3-Methyl-6-methoxy-5-aminobenzo[b]thiophen-2-yl)(3,4,5-trimethoxyphenyl)methanone 1610893 N, Y 0.51 0.26 0.51 4 5.01525 4 5.01525 5.52161639053094 5.52161639053094 Yes 5.03333333333333 0.908293812044004 -0.50636639053094 C30H19NO3 O=C(\C=C\c1ccc(\C=N\c2ccccc2)cc1)c3cccc4C(=O)c5ccccc5C(=O)c34 YVWBYVIOPCZYFS-ZDDYTRAUSA-N 1-((E)-3-(4-((phenylimino)methyl)phenyl)acryloyl)anthracene-9,10-dione 1610897 N, Y 0.51 0.26 0.51 4 6.52719308035714 4 5.01525 5.38128017590847 5.38128017590847 Yes 5.02333333333333 0.931980836540131 -0.36603017590847 C30H18FNO3 Fc1ccccc1\N=C\c2ccc(\C=C\C(=O)c3cccc4C(=O)c5ccccc5C(=O)c34)cc2 ZLMZLHWESJITCC-RDJRRERQSA-N 1-((E)-3-(4-((2-fluorophenylimino)methyl)phenyl)acryloyl)anthracene-9,10-dione 1610905 N, Y 0.51 0.26 0.51 4 5.65380178571429 4 5.53790178571428 5.25220716278765 5.25220716278765 Yes 5.19 1.05439515504088 0.28569462292663 C30H19NO4 Oc1ccccc1\N=C\c2ccc(\C=C\C(=O)c3cccc4C(=O)c5ccccc5C(=O)c34)cc2 GQURCUKBYHIDAS-FTVQUQMRSA-N 1-((E)-3-(4-((2-hydroxyphenylimino)methyl)phenyl)acryloyl)anthracene-9,10-dione 1611551 N, Y 1.01 0.954444444444444 0.843333333333333 36 5.0979830109127 36 5.29445982142857 5.63884086953075 6.4827074548642 Yes 0.816705035402447 -1.18824763343563 C23H19N3O2 COc1ccc(CCN2C(=O)c3ccccc3c4nc5ccccn5c24)cc1 WIRFAUJTSRMRTH-UHFFFAOYSA-N 6-[2-(4-Methoxyphenyl)ethyl]pyrido[2',1':2,3]imidazo[4,5-c]isoquinolin-5(6H)-one 1612026 N, Y 0.21 0.61 0.11 10 6.46105208333333 10 6.78065625 4.87552414270942 4.87552414270942 Yes 1.39075431718237 1.90513210729058 C36H56O8 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@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 LTMIWNCEJMCVNM-LYLHOEQQSA-N Methyl 3beta-(alpha-L-arabinopyranosyloxy)-11-oxo-olean-12-en-30-oate 1612028 N, Y 0.21 0.71 0.11 10 6.58661458333333 10 6.90621875 4.86610164719234 4.86610164719234 Yes 1.41925081938738 2.04011710280766 C37H58O8 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@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 FKNPNLXDADDGSC-CFEFWWHESA-N Methyl 3beta-(beta-L-rhamnopyranosyloxy)-11-oxo-olean-12-en-30-oate 1612029 N, Y 0.21 0.21 0.11 10 5.402234375 10 5.2614375 4.72612803383472 4.72612803383472 Yes 1.11326596789866 0.53530946616528 C37H58O9 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@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 QHCVXOFJCANAHD-ZBPSSOLRSA-N Methyl 3beta-(alpha-D-mannopyranosyloxy)-11-oxo-olean-12-en-30-oate 1612032 N, Y 0.21 0.91 0.11 10 5.94185 10 5.51921875 4.81277357567317 4.81277357567317 Yes 1.14678545816027 0.70644517432683 C36H56O8 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@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 LTMIWNCEJMCVNM-KBNAUELUSA-N Methyl 3beta-(alpha-D-arabinopyranosyloxy)-11-oxo-olean-12-en-30-oate 1612459 N, Y 0.676666666666667 0.343333333333333 1.01 3 4.96498214285714 3 4.96498214285714 5.43976943157117 5.43976943157117 Yes 5.15333333333333 0.912719225568923 -0.47478728871403 C26H24N4O3 COc1cccc(c1)c2cnn(c2)c3ccc4C(=O)N(CCN(C)C)C(=O)c5cccc3c45 UDARSAUCQQTFHX-UHFFFAOYSA-N 2-(2-(dimethylamino)ethyl)-6-(4-(3-methoxyphenyl)-1H-pyrazol-1-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione 1613689 N, Y 0.176666666666667 0.676666666666667 0.176666666666667 6 6.64883958333333 6 6.68146666666667 4.62419639633471 4.29397291363911 Yes 1.55601043626616 2.38749375302756 C35H48N2O6 COC(=O)C(CO)NC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]3C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2 XPNHTGDDWZPZOB-XGQOXGNBSA-N methyl 2-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)-3-hydroxypropanoate 1614645 N, Y 1.01 0.135 0.26 8 5.09955989583333 8 5.00533125 2.94076585013562 2.63896242772133 Yes 1.89670424914763 2.36636882227867 C22H27N5O10 COC(=O)[C@H]1O[C@@H]2C[C@H]3O[C@H]([C@H](O)[C@H]3O[C@@]2(O)[C@@H](OC(=O)\C(=C\C)\C)[C@@H]1O)n4cnc5c(N)ncnc45 LUHFPLRYWUPHKS-ORBSYVJISA-N 2'-O-Demethylherbicidin F 1614648 N, Y 1.01 0.135 0.26 8 5.63820703125 8 5.7081 3.10371765927151 2.63896242772133 Yes 2.16300919635631 3.06913757227867 C23H29N5O11 CO[C@@H]1[C@H]2O[C@]3(O)[C@@H](C[C@H]2O[C@H]1n4cnc5c(N)ncnc45)O[C@@H]([C@@H](O)[C@@H]3OC(=O)\C(=C\C)\CO)C(=O)OC LOWKANMKNQBRPJ-MRAUHCMASA-N Herbicidin A 1614649 N, Y 1.01 0.26 0.26 8 5.32440885416667 8 5.13902708333334 3.90733507164864 3.95183881148216 Yes 1.30041414351258 1.18718827185118 C18H23N5O9 CO[C@@H]1[C@H]2O[C@]3(O)[C@@H](C[C@H]2O[C@H]1n4cnc5c(N)ncnc45)O[C@@H]([C@@H](O)[C@@H]3O)C(=O)OC GZBSICLBZYSADI-DHNWSQMASA-N Herbicidin B 1614858 N, Y 0.224285714285714 0.152857142857143 0.152857142857143 14 5.14914285714286 14 4.923125 3.89952119656186 3.72497423215029 Yes 1.32165343789722 1.19815076784971 C21H14N2Na2O9S2 [Na+].[Na+].Oc1cc(cc2cc(NC(=O)Nc3ccc4c(O)cc(cc4c3)S(=O)(=O)[O-])ccc12)S(=O)(=O)[O-] MOUNHKKCIGVIDI-UHFFFAOYSA-L sodium 7,7'-carbonylbis(azanediyl)bis(4-hydroxynaphthalene-2-sulfonate) 1615130 Y 1.01 1.01 1.01 2 5.33559375 2 5.33559375 5.41803756048965 5.41803756048965 Yes 0.984783455343525 -0.0824438104896501 C52H71N9O9S CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSC(C)(C)N3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H]7CCCN7C1=O)[C@@H](C)O PPGAIXOBKVGSIR-BDMJUSPCSA-N (6S,9S,11aS,17S,19aS,25S,28S,30aR)-9-((1H-indol-3-yl)methyl)-6-benzyl-17-sec-butyl-25-((R)-1-hydroxyethyl)-28-isobutyl-3,3-dimethyloctadecahydro-1H-dipyrrolo[1,2-a:1',2'-g]thiazolo[3,4-p][1,4,7,10,13,16,19,22]octaazacyclotetracosin-5,8,11,16,19,24,27,30(3H,30aH)-octaone 1615132 Y 1.01 1.01 1.01 6 5.40079017857143 6 5.40079017857143 5.30578424545301 5.30578424545301 Yes 5.38079875801945 1.01790610562422 0.0950059331184194 C52H71N9O9S CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(C)(C)N2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H]7CCCN7C1=O)[C@@H](C)O BCNADIUZQVZRBA-BDMJUSPCSA-N (6S,9S,11aS,17S,20S,22aS,28S,30aR)-20-((1H-indol-3-yl)methyl)-17-benzyl-28-sec-butyl-6-((R)-1-hydroxyethyl)-9-isobutyl-3,3-dimethyloctadecahydro-1H-dipyrrolo[1,2-g:1',2'-p]thiazolo[3,4-a][1,4,7,10,13,16,19,22]octaazacyclotetracosin-5,8,11,16,19,22,27,30(3H,30aH)-octaone 1615133 Y 0.121111111111111 1.01 1.01 9 6.27760961296068 9 6.27760961296068 5.83050701493223 5.83050701493223 Yes 5.11554110617837 1.07668331362665 0.447102598028447 C53H73N9O9S2 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSC(C)(C)N3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H]7CSC(C)(C)N7C1=O)[C@@H](C)O MCTTZZNKRKFGND-BDMJUSPCSA-N (6S,9S,11aR,17S,19aS,25S,28S,30aR)-9-((1H-indol-3-yl)methyl)-6-benzyl-17-sec-butyl-25-((R)-1-hydroxyethyl)-28-isobutyl-3,3,14,14-tetramethyloctadecahydropyrrolo[1,2-a]dithiazolo[3,4-g:3',4'-p][1,4,7,10,13,16,19,22]octaazacyclotetracosin-5,8,11,16,19,24,27,30(3H,14H)-octaone 1615134 Y 0.343333333333333 1.01 1.01 9 6.86626492230382 9 6.86626492230382 5.05787495337179 5.05787495337179 Yes 5.51720717065791 1.3575394776667 1.80838996893203 C53H73N9O9S2 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(C)(C)N2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSC(C)(C)N3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H]7CCCN7C1=O)[C@@H](C)O SNWNLYJVWJNTGX-BDMJUSPCSA-N (6S,9S,11aR,17S,20S,22aS,28S,30aR)-20-((1H-indol-3-yl)methyl)-17-benzyl-28-sec-butyl-6-((R)-1-hydroxyethyl)-9-isobutyl-3,3,14,14-tetramethyloctadecahydropyrrolo[1,2-g]dithiazolo[3,4-a:3',4'-p][1,4,7,10,13,16,19,22]octaazacyclotetracosin-5,8,11,16,19,22,27,30(3H,14H)-octaone 1615135 Y 0.343333333333333 1.01 1.01 9 6.63167357336435 9 6.63167357336435 5.14096239010096 5.14096239010096 Yes 5.43778718375777 1.28996733882625 1.49071118326339 C53H73N9O9S2 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(C)(C)N2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H]7CSC(C)(C)N7C1=O)[C@@H](C)O DYEOJJOWRLENDT-BDMJUSPCSA-N (6S,8aR,14S,17S,19aS,25S,28S,30aR)-28-((1H-indol-3-yl)methyl)-25-benzyl-6-sec-butyl-14-((R)-1-hydroxyethyl)-17-isobutyl-3,3,11,11-tetramethyloctadecahydropyrrolo[1,2-p]dithiazolo[3,4-a:3',4'-g][1,4,7,10,13,16,19,22]octaazacyclotetracosin-5,8,13,16,19,24,27,30(3H,11H)-octaone 1615136 N, Y 0.676666666666667 0.343333333333333 1.01 9 8.36969838169643 9 8.36969838169643 5.96805704420531 5.96805704420531 Yes 5.75584143414245 1.40241594872539 2.40164133749112 C54H75N9O9S3 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSC(C)(C)N2C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSC(C)(C)N3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC(=O)[C@@H]7CSC(C)(C)N7C1=O)[C@@H](C)O DNMYUQXJJSAYDN-BDMJUSPCSA-N (6S,8aR,14S,17S,19aR,25S,28S,30aR)-28-((1H-indol-3-yl)methyl)-25-benzyl-6-sec-butyl-14-((R)-1-hydroxyethyl)-17-isobutyl-3,3,11,11,22,22-hexamethyltetradecahydro-1H-trithiazolo[3,4-a:3',4'-g:3'',4''-p][1,4,7,10,13,16,19,22]octaazacyclotetracosin-5,8,13,16,19,24,27,30(3H,11H,22H,30aH)-octaone 1616074 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.56589761904762 3 5.56589761904762 4.93120140537957 4.93120140537957 Yes 1.12871025973014 0.634696213668053 C22H20N2O7 COc1ccc(cc1)c2c(onc2c3cc(OC)c4OCOc4c3)N(C(=O)C)C(=O)C MSKAGGDLBMAOCZ-UHFFFAOYSA-N N-Acetyl-N-[3-(7-methoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-5-isoxazolyl]acetamide 1616080 N, Y 1.01 0.676666666666667 0.676666666666667 3 7.39411160714286 3 7.39411160714286 6.7917950996125 6.7917950996125 Yes 1.08868296211774 0.602316507530356 C23H22N2O8 COc1ccc(cc1)c2c(onc2c3cc(OC)c4OCOc4c3OC)N(C(=O)C)C(=O)C NHZDESIMIWEXAB-UHFFFAOYSA-N N-Acetyl-N-[3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-5-isoxazolyl]acetamide 1617190 N, Y 1.01 0.276666666666667 0.61 15 6.0011875 15 6.0011875 6.63269347452739 6.63269347452739 Yes 0.904788910123366 -0.63150597452739 C51H69NO16 CCOCCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OCCOCC)C(=O)[C@]13C)C5(C)C)C KPGNHWBAFUFQKX-CEPOORRRSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-9,12-bis(2-ethoxyethoxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1617191 N, Y 1.01 0.41 0.61 15 5.05379464285715 15 5.05379464285714 7.1617496092023 7.1617496092023 Yes 0.705664805198356 -2.10795496634516 C49H65NO16 COCCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OCCOC)C(=O)[C@]13C)C5(C)C)C PPGPBIGRYUGVCY-MUQZGBOESA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-bis(2-methoxyethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1617192 N, Y 0.61 0.543333333333333 0.61 15 6.53514338476784 15 5.5098484267167 6.29847136860387 6.29847136860387 Yes 0.874791374647151 -0.788622941887169 C53H69NO20 CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)C(C)(CO)CO)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC(=O)C(C)(CO)CO)C3=O)C5(C)C)C CMZGOJWWPKWRKF-RESBAWGZSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-bis({[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy})-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1617193 N, Y 1.01 0.51 0.652857142857143 14 5.90900000000001 14 5.90900000000001 7.24003324056363 7.24003324056363 Yes 0.816156473825802 -1.33103324056362 C47H61NO16 COCO[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OCOC)C(=O)[C@]13C)C5(C)C)C MUZIBPZLZFDFSP-MIDYMNAOSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-bis(methoxymethoxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1617197 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 5.15934523809524 6 6.24857142857143 6.42079407373732 6.42079407373732 Yes 0.97317736043423 -0.17222264516589 C28H31N7O2 Cc1ccc(CN2CCOCC2)cc1NC(=O)c3ccc(Nc4ncc(C)c(n4)c5cnn(C)c5)cc3 GEKJZXGMOYHFGP-UHFFFAOYSA-N 4-(5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-ylamino)-N-(2-methyl-5-(morpholinomethyl)phenyl)benzamide 1617468 Y 0.676666666666667 1.01 0.343333333333333 3 4.64193563988095 3 5.06069084821428 4.39746934176173 4.39746934176173 Yes 1.15081890398964 0.66322150645255 C42H58O6 CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O)C VHYIJGPWWRJGKM-ABJCFRDYSA-N 3beta-Benzoyloxy-22beta-senecioyloxy-olean-12-en-28-oic acid 1617554 N, Y 0.652857142857143 0.938571428571429 0.367142857142857 14 6.529625 14 6.529625 6.33444058313208 6.33444058313208 Yes 5 1.03081320509781 0.19518441686792 C23H13BrN4O4 BrC1=C(NCc2cn(nn2)C3=CC(=O)c4ccccc4C3=O)C(=O)c5ccccc5C1=O YLJOKDHOHHJDFB-UHFFFAOYSA-N 2-Bromo-3-(((1-(1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1H-1,2,3-triazol-4-yl)methyl)amino)naphthalene-1,4-dione 1617558 N, Y 0.652857142857143 0.367142857142857 0.367142857142857 14 5.99446285076531 14 5.28864620535714 5.06350430944697 5.06350430944697 Yes 6.06 1.04446365247288 0.22514189591017 C21H18ClNO3 CC1(C)CC(Nc2ccc(Cl)cc2)C3=C(O1)C(=O)c4ccccc4C3=O MTKBKUDYIJQHSH-UHFFFAOYSA-N 4-((4-Chlorophenyl)amino)-2,2-dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione 1618569 N, Y 0.176666666666667 0.51 0.176666666666667 6 5.9329084899979 6 6.70128125 5.30643091124513 5.35109753887799 Yes 4.57374879968239 1.25231902452018 1.35018371112201 C49H94N16O9 CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N UOKFBDWJQCEJEA-FDISYFBBSA-N (6S,9S,12S,15S,18S,21S,24S,27S)-1-amino-9-(4-aminobutyl)-21-butyl-15-(3-guanidinopropyl)-1-imino-18,24,27-triisobutyl-12-isopropyl-8,11,14,17,20,23,26,29-octaoxo-2,7,10,13,16,19,22,25,28-nonaazatriacontane-6-carboxamide 1618746 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 6 5.760615335236 6 6.02919375 4.44375742596063 4.37654071981339 Yes 4.48333333333333 1.377616280983 1.65265303018661 C49H94N16O9 CCCC[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N HQIDCOYPRDQFCL-FDISYFBBSA-N (6S,9S,12S,15S,18S,21S,24S,27S)-1-amino-9-(4-aminobutyl)-18,27-dibutyl-15-(3-guanidinopropyl)-1-imino-21,24-diisobutyl-12-isopropyl-8,11,14,17,20,23,26,29-octaoxo-2,7,10,13,16,19,22,25,28-nonaazatriacontane-6-carboxamide 1618748 N, Y 0.343333333333333 0.176666666666667 0.343333333333333 6 5.25219382833229 6 4.943171875 4.59463992775251 4.41762621756063 Yes 4.20243434891344 1.1189656235175 0.52554565743937 C49H94N16O9 CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N ZOSNPKYKQJPYEO-HYGTWVIASA-N (6S,9S,12S,15S,18S,21R,24S,27S)-1-amino-9-(4-aminobutyl)-15-(3-guanidinopropyl)-1-imino-18,21,24,27-tetraisobutyl-12-isopropyl-8,11,14,17,20,23,26,29-octaoxo-2,7,10,13,16,19,22,25,28-nonaazatriacontane-6-carboxamide 1618751 N, Y 0.343333333333333 0.343333333333333 0.51 6 5.62834583333333 6 6.02919375 4.32886534148911 4.34015962531369 Yes 3.99130291364811 1.38916405627921 1.68903412468631 C49H94N16O9 CCCC[C@@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N FWGPTSWMCCDNHG-VVHYORNTSA-N (6S,9S,12S,15S,18S,21S,24S,27R)-1-amino-9-(4-aminobutyl)-27-butyl-15-(3-guanidinopropyl)-1-imino-18,21,24-triisobutyl-12-isopropyl-8,11,14,17,20,23,26,29-octaoxo-2,7,10,13,16,19,22,25,28-nonaazatriacontane-6-carboxamide 1618752 N, Y 0.343333333333333 0.787777777777778 0.343333333333333 9 6.83892315828213 9 7.1680953125 5.02925288704833 5.17499778678321 Yes 3.96632333477867 1.38513978321056 1.99309752571679 C48H91N15O8 CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NC\C=C\CNC(=N)N PRKRCMZHFKTMTR-OKTZHENNSA-N (2S)-6-amino-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]pentanamido]-3-methylbutanamido]-N-[(2E)-4-carbamimidamidobut-2-en-1-yl]hexanamide 1618753 N, Y 0.26 0.885 0.385 8 7.16071706149193 8 7.58310625 4.75949335966022 4.79947671786671 Yes 4.27463624698144 1.57998604759782 2.78362953213329 C51H90N14O8 CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(cc1)C(=N)N UFNWIBYSOUCSGW-FVMQRRFMSA-N (2S)-6-amino-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]pentanamido]-3-methylbutanamido]-N-[(4-carbamimidoylphenyl)methyl]hexanamide 1618853 N, Y 1.01 0.676666666666667 0.676666666666667 3 5.64501041666667 3 5.64501041666667 5.02059002033448 5.02059002033448 Yes 1.12437191521378 0.624420396332185 C20H14BrN3O5 COC(=O)c1ccc(OCc2cn(nn2)C3=CC(=O)Oc4ccc(Br)cc34)cc1 PTIVPJUADBBTQO-UHFFFAOYSA-N methyl 4-((1-(6-bromo-2-oxo-2H-chromen-4-yl)-1H-1,2,3-triazol-4-yl)methoxy)benzoate 1619081 Y 0.343333333333333 1.01 0.343333333333333 3 7.9875625 3 7.9875625 5.09179513609588 5.09179513609588 Yes 1.56871246515319 2.89576736390412 C27H40N6O4 C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@H](O2)n5cnc6c(ncnc56)N(CCO)CCO NFBHKRBCSRURAM-FOXWKZRMSA-N (2S,4bR,6aR,10aR,10bS,12aS)-2-(6-(bis(2-hydroxyethyl)amino)-9H-purin-9-yl)-10a,12a-dimethyltetradecahydro-2H-chromeno[6,5-f]quinolin-8(3H)-one 1619096 Y 0.343333333333333 1.01 0.343333333333333 3 7.80863541666667 3 7.80863541666667 5.34242260423201 5.34242260423201 Yes 1.46162817791334 2.46621281243466 C26H37ClN6O3 CC(CO)Nc1nc(Cl)nc2c1ncn2[C@@H]3CC[C@H]4[C@@H]5CC[C@H]6NC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)O3 GMJUDBRAFDLBPZ-YBMPTVLOSA-N (2S,4bR,6aR,10aR,10bS,12aS)-2-(2-chloro-6-(1-hydroxypropan-2-ylamino)-9H-purin-9-yl)-10a,12a-dimethyltetradecahydro-2H-chromeno[6,5-f]quinolin-8(3H)-one 1619098 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.7235625 3 5.7235625 3.75536931603093 3.75536931603093 Yes 1.52410109854369 1.96819318396907 C25H36ClN7O2 C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)CC[C@]34C)[C@@H]1CC[C@H](O2)n5cnc6c(NCCN)nc(Cl)nc56 MEVIBUCCCSWLOM-ZUBBVLDLSA-N (2S,4bR,6aR,10aR,10bS,12aS)-2-(6-(2-aminoethylamino)-2-chloro-9H-purin-9-yl)-10a,12a-dimethyltetradecahydro-2H-chromeno[6,5-f]quinolin-8(3H)-one 1619215 N, Y 1.01 0.26 0.51 4 7.063375 4 7.063375 5.17249497318288 5.21344647735297 Yes 1.35483792356612 1.84992852264703 C36H35ClFN5O9 COc1cc(N2C(=O)NC(=O)\C(=C/Nc3ccc(Oc4ccnc5cc(OCCCN6CCOCC6)c(OC)cc45)c(F)c3)\C2=O)c(OC)cc1Cl SMLPMMUWGCRTAL-BSYVCWPDSA-N (E/Z)-5-((3-Fluoro-4-(6-methoxy-7-(3-morpholinopropoxy)quinolin-4-yloxy)phenylamino)methylene)-1-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4,6-trione 1619223 N, Y 1.01 0.76 0.51 4 5.24927678571429 4 5.24927678571429 5.48430275092553 5.10989690285064 Yes 1.02727645694493 0.139379882863651 C37H38ClFN6O8 COc1cc(N2C(=O)NC(=O)\C(=C/Nc3ccc(Oc4ccnc5cc(OCCCN6CCN(C)CC6)c(OC)cc45)c(F)c3)\C2=O)c(OC)cc1Cl XLHAOAUORLHVRO-DARPEHSRSA-N (E/Z)-5-((3-Fluoro-4-(6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinolin-4-yloxy)phenylamino)methylene)-1-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4,6-trione 1619226 N, Y 0.676666666666667 0.843333333333333 0.51 6 5.25007490079365 6 5.48704464285714 5.66430190405573 6.05145833333333 Yes 0.906730963118887 -0.564413690476186 C35H32ClF2N5O6 COc1cc2c(Oc3ccc(N\C=C\4/C(=O)NC(=O)N(C4=O)c5ccc(F)c(Cl)c5)cc3F)ccnc2cc1OCCCN6CCCCC6 OXQHEWOTAZXICR-HIXSDJFHSA-N (E/Z)-5-((3-Fluoro-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinolin-4-yloxy)phenylamino)methylene)-1-(3-chloro-4-fluorophenyl)pyrimidine-2,4,6-trione 1619228 N, Y 1.01 0.51 0.51 4 5.07309375 4 5.07309375 5.12835079364361 4.78533333333333 Yes 1.06013382906102 0.28776041666667 C37H37ClFN5O8 COc1cc(N2C(=O)NC(=O)\C(=C/Nc3ccc(Oc4ccnc5cc(OCCCN6CCCCC6)c(OC)cc45)c(F)c3)\C2=O)c(OC)cc1Cl JMZWCHGAXHNNJR-DARPEHSRSA-N (E/Z)-5-((3-Fluoro-4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinolin-4-yloxy)phenylamino)methylene)-1-(4-chloro-2,5-dimethoxyphenyl)pyrimidine-2,4,6-trione 1619230 N, Y 0.676666666666667 0.676666666666667 0.51 6 5.7666158234127 6 6.21909821428572 5.07828405889736 5.14583333333333 Yes 1.20856969346443 1.07326488095238 C37H38FN5O6 COc1cc2c(Oc3ccc(N\C=C\4/C(=O)NC(=O)N(C4=O)c5ccc(C)cc5)cc3F)ccnc2cc1OCCCN6CCC(C)CC6 STKSFFDICKIQPP-XAYXJRQQSA-N (E/Z)-5-((3-Fluoro-4-(6-methoxy-7-(3-(4-methylpiperidin-1-yl)propoxy)quinolin-4-yloxy)phenylamino)methylene)-1-ptolylpyrimidine-2,4,6-trione 1619231 N, Y 0.76 0.51 0.51 4 5.2842068452381 4 5.45356398809524 5.57570414566953 6.05145833333333 Yes 0.901198304226156 -0.59789434523809 C38H40FN5O6 COc1cc2c(Oc3ccc(N\C=C\4/C(=O)NC(=O)N(C4=O)c5c(C)cccc5C)cc3F)ccnc2cc1OCCCN6CCC(C)CC6 HARJPLSZHSEVBF-XAYXJRQQSA-N (E/Z)-5-((3-Fluoro-4-(6-methoxy-7-(3-(4-methylpiperidin-1-yl)propoxy)quinolin-4-yloxy)phenylamino)methylene)-1-(2,6-dimethylphenyl)pyrimidine-2,4,6-trione 1619243 Y 1.01 1.01 1.01 2 5.9983125 2 5.9983125 2.82006543352935 2.82006543352935 Yes 2.12701181635102 3.17824706647065 C29H31N3O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)Cn8cc(nn8)c9ccccc9 KHEQYEODYBUFEV-HXCPCIJPSA-N (14S)-14beta-(4-Phenyl-1H-1,2,3-triazol-1-yl)methylepitriptolide 1619245 Y 1.01 1.01 1.01 2 7.07908125 2 7.07908125 5.58425381970987 5.58425381970987 Yes 1.26768615441764 1.49482743029013 C29H32N2O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8cccc9[nH]ccc89 JNBHYWYTUMQRHZ-FIFWJRLGSA-N (14S)-14beta-(1H-Indol-4-ylamino)methylepitriptolide 1619246 N, Y 1.01 0.51 1.01 2 5.776521875 2 5.776521875 4.88239811775594 4.88239811775594 Yes 1.18313208707671 0.89412375724406 C28H31N3O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9[nH]ncc9c8 UIEJGERKEFEYCE-LAFVSHJKSA-N (14S)-14beta-(1H-Indazol-5-ylamino)methylepitriptolide 1619248 Y 1.01 1.01 1.01 2 5.822034375 2 5.822034375 5.081787145355 5.081787145355 Yes 1.14566671300305 0.740247229644999 C29H33N3O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9c(cnn9C)c8 PSCNDVTXXOEEOC-HXCPCIJPSA-N (14S)-14beta-(1-Methyl-1H-indazol-5-ylamino)methylepitriptolide 1619250 Y 1.01 1.01 1.01 2 5.50830208333333 2 5.50830208333333 5.2846501147036 5.2846501147036 Yes 1.04232105508886 0.22365196862973 C30H33N3O8 COC(=O)n1ncc2cc(NC[C@]3(O)[C@]4(O[C@H]4[C@@H]5O[C@@]56[C@@]7(C)CCC8=C(COC8=O)[C@@H]7C[C@@H]9O[C@]369)C(C)C)ccc12 GJORMRPWBNFSEB-YCEKVQBPSA-N (14S)-14beta-((1-(Methoxycarbonyl)-1H-indazol-5-ylamino)methylepitriptolide) 1619252 N, Y 1.01 0.51 1.01 2 5.85965625 2 5.85965625 5.1436744174728 5.1436744174728 Yes 1.13919656930366 0.715981832527199 C34H42N4O7 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9c(cnn9CCN%10CCOCC%10)c8 UPBRZWPFMWCCLG-OZIWQXOVSA-N (14S)-14beta-(1-(2-Morpholinoethyl)-1H-indazol-5-ylamino)methylepitriptolide 1619253 Y 1.01 1.01 1.01 2 5.85965625 2 5.85965625 4.11224986778903 4.11224986778903 Yes 1.42492709304906 1.74740638221097 C34H42N4O7 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9nn(CCN%10CCOCC%10)cc9c8 URRXZZWGBAWOFJ-OZIWQXOVSA-N (14S)-14beta-(2-(2-Morpholinoethyl)-2H-indazol-5-ylamino)methylepitriptolide 1619254 Y 1.01 1.01 1.01 2 5.7228125 2 5.7228125 5.87380027608388 5.87380027608388 Yes 0.974294703771483 -0.15098777608388 C35H44N4O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9nn(CCN%10CCCCC%10)cc9c8 QSHIAKBDMOANKL-WQACDBFFSA-N (14S)-14beta-(1-(2-(Piperidin-1-yl)ethyl)-1H-indazol-5-ylamino)methylepitriptolide 1619258 Y 1.01 1.01 1.01 2 5.40421875 2 5.40421875 5.17911254932249 5.17911254932249 Yes 1.04346424190124 0.22510620067751 C29H31N3O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9nccnc9c8 JLCUNLYWZPBYBW-FIFWJRLGSA-N (14S)-14beta-(Quinoxalin-6-ylamino)methylepitriptolide 1619259 Y 1.01 1.01 1.01 2 7.0819375 2 7.0819375 6.16967777300736 6.16967777300736 Yes 1.14786181070652 0.91225972699264 C29H31N3O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9ncncc9c8 YCPZMSXCZDMTMZ-HXCPCIJPSA-N (14S)-14beta-(Quinazolin-6-ylamino)methylepitriptolide 1619260 Y 1.01 1.01 1.01 2 7.22670089285714 2 7.22670089285715 5.59252145399394 5.59252145399394 Yes 1.2922079874537 1.63417943886321 C30H31NO8 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9OC(=O)C=Cc9c8 PFGQEKVFTTXKBI-RKMCVQCMSA-N (14S)-14beta-(2-Oxo-2H-chromen-6-ylamino)methylepitriptolide 1619262 Y 1.01 1.01 1.01 2 8.397609375 2 8.397609375 6.08187823646715 6.08187823646715 Yes 1.38075920768154 2.31573113853285 C30H33NO8 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9OCCC(=O)c9c8 PEXNQLXDXIKKRB-NIDXLLLNSA-N (14S)-14beta-(4-Oxochroman-6-ylamino)methylepitriptolide 1619263 Y 1.01 1.01 1.01 2 8.45868303571429 2 8.45868303571429 6.51137205305661 6.51137205305661 Yes 1.29906308022187 1.94731098265768 C29H31NO8 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]2(O)CNc8ccc9OC(=O)Cc9c8 OSNORKUEAQJLCO-ACWNRLHJSA-N (14S)-14beta-(2-Oxo-2,3-dihydrobenzofuran-5-ylamino)methylepitriptolide 1619264 N, Y 1.01 0.51 1.01 2 5.07449776785714 2 5.07449776785715 4.19172182211386 4.19172182211386 Yes 1.21059984016261 0.882775945743285 C30H33N3O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C@]28CN(CO8)c9ccc%10c(cnn%10C)c9 CHOKCRIHJIOEPO-OLFIFPTASA-N (14S)-3'-(1-Methyl-1H-indazol-5-yl)spiro[triptolide-14,5'-oxazolidine] 1619423 N, Y 0.676666666666667 0.343333333333333 0.51 6 5.33841493055556 6 5.52615625 5.35057830396443 5.40533333333333 Yes 1.02235253761717 0.120822916666669 C36H35F2N5O6 COc1cc2c(Oc3ccc(N\C=C\4/C(=O)NC(=O)N(C4=O)c5ccc(F)cc5)cc3F)ccnc2cc1OCCCN6CCC(C)CC6 LRTHSPZKWWSRPY-SZXQPVLSSA-N (E/Z)-5-((3-Fluoro-4-(6-methoxy-7-(3-(4-methylpiperidin-1-yl)propoxy)quinolin-4-yloxy)phenylamino)methylene)-1-(4-fluorophenyl)pyrimidine-2,4,6-trione 1619607 N, Y 0.26 0.76 0.26 4 4.416846875 4 5.31122946428571 4.35503661383321 4.35503661383321 Yes 1.21956023226424 0.9561928504525 C23H30N6O2S CNc1nc(NCCCN(C)C)c2sc(cc2n1)c3ccc(cc3)C(=O)N4CCOCC4 CRAZNBUFJGPZLF-UHFFFAOYSA-N (4-(4-(3-(dimethylamino)propylamino)-2-(methylamino)thieno[3,2-d]pyrimidin-6-yl)phenyl)(morpholino)methanone 1619936 N, Y 0.21 0.81 0.21 5 6.00714583333333 5 6.00714583333333 4.26368211714636 4.26368211714636 Yes 1.40891034281745 1.74346371618697 C25H36N6O5S CC[C@H](C)[C@H]1NC(=O)[C@H]2N=C(O[C@@H]2C)[C@@H](NC(=O)[C@H]3N=C(O[C@@H]3C)[C@@H](C)NC(=O)c4csc1n4)C(C)C HEBALIVNNXPKNZ-VODSQIEYSA-N Balgacyclamide A 1620191 Y 0.676666666666667 1.01 0.676666666666667 3 5.76981250000001 3 5.76981250000001 4.19239262288742 4.19239262288742 Yes 1.37625766930822 1.57741987711259 C23H27NO5 CCN(CC)CCCOc1c(O)c2C(=O)C=C(Oc2cc1OC)c3ccccc3 WYUHSKQZJOMBCK-UHFFFAOYSA-N 6-(3-(diethylamino)propoxy)-5-hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one 1620914 Y 1.01 1.01 1.01 4 5.63846428571429 4 5.63846428571429 5.83475519014943 5.83475519014943 Yes 4.69897000433602 0.96635833072028 -0.19629090443514 C43H50N3O11 CCCN(C(C(=O)N[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc5OCOc5cc14)c6ccc(OC)cc6)C(=O)C7=CC(C)(C)N([O])C7(C)C BKTNINFKSJXSPT-MYRLFUHQSA-N NA 1620915 Y 1.01 1.01 1.01 4 7.060576171875 4 7.0838671875 4.51751018969903 4.51751018969903 Yes 4.69897000433602 1.56809102581614 2.56635699780097 C41H52N3O10 CCCN(C(=O)C1=CC(C)(C)N([O])C1(C)C)C2(CCCCC2)C(=O)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36 LCXHHJVVHYLBEY-KIORWJHZSA-N NA 1620916 N, Y 1.01 0.26 1.01 4 5.94583125 4 5.94583125 5.09405932593088 5.09405932593088 Yes 4.69897000433602 1.16720887401787 0.85177192406912 C40H52N3O10 CCCC(N(C(=O)C1=CC(C)(C)N([O])C1(C)C)C(C)(C)C)C(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25 JEXVBUPZSKQDOI-ZPNBRCMJSA-N NA 1620917 N, Y 1.01 0.26 1.01 4 5.86790625 4 5.86790625 3.0671661309516 3.0671661309516 Yes 4.69897000433602 1.91313610005841 2.8007401190484 C40H52N3O10 CCCC(N(CCC)C(=O)C1=CC(C)(C)N([O])C(C)(C)C1)C(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25 FDCIOXZOSXBWBF-CNXUTZBOSA-N NA 1620921 N, Y 1.01 0.76 1.01 4 7.254234375 4 7.254234375 6.25199333279133 6.25199333279133 Yes 5.11666666666667 1.16030743938129 1.00224104220867 C36H43N2O11 CCCC(OC(=O)C1=CC(C)(C)N([O])C1(C)C)C(=O)N[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25 OBAYERTUXKNHDV-NVSVPUSDSA-N NA 1620924 N, Y 1.01 0.26 1.01 4 5.46912946428571 4 5.46912946428571 6.37793658314151 6.37793658314151 Yes 5.15666666666667 0.857507658314132 -0.9088071188558 C40H43N2O11 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)C(Cc4ccccc4)OC(=O)C5=CC(C)(C)N([O])C5(C)C)c6cc7OCOc7cc26 XYMOYWGVSCUPIE-UEXDKSGKSA-N NA 1620926 Y 1.01 1.01 1.01 4 7.2174375 4 7.2174375 6.33778955653305 6.33778955653305 Yes 5.88333333333333 1.13879412303304 0.87964794346695 C40H41N2O13 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)C(OC(=O)C4=CC(C)(C)N([O])C4(C)C)c5ccc6OCOc6c5)c7cc8OCOc8cc27 OODKIOBPQIXDAF-PZRWPFQWSA-N NA 1620929 Y 1.01 1.01 1.01 4 6.860294921875 4 6.8835859375 4.28088459185181 4.28088459185181 Yes 5.01333333333333 1.6079821330858 2.60270134564819 C42H54N3O10 CCCC(N(C1CCCCC1)C(=O)C2=CC(C)(C)N([O])C2(C)C)C(=O)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36 CNVBISUTSSLCOL-YSZZDHJHSA-N NA 1620930 N, Y 1.01 0.76 1.01 4 6.487357421875 4 6.5106484375 6.20928758197575 6.20928758197575 Yes 5.05333333333333 1.04853388598058 0.30136085552425 C42H48N3O10 CCCC(N(C(=O)C1=CC(C)(C)N([O])C1(C)C)c2ccccc2)C(=O)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36 WASNQJZWIYNEPO-YSZZDHJHSA-N NA 1620931 N, Y 1.01 0.26 1.01 4 6.51321233258929 4 6.51580022321429 6.50577951653794 6.50577951653794 Yes 5.22 1.00154027763328 0.0100207066763502 C46H50N3O10 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)C(N(C(=O)C4CC(C)(C)N([O])C(C)(C)C4)c5ccccc5)c6ccccc6)c7cc8OCOc8cc27 NFIPAHZYIWZEKJ-ULJHWPHFSA-N NA 1620935 Y 1.01 1.01 1.01 4 5.94583125 4 5.94583125 5.26982686061728 5.26982686061728 Yes 4.69897000433602 1.1282782921076 0.676004389382721 C42H48N3O10 CCCN(C(C(=O)N[C@H]1[C@H]2COC(=O)[C@@H]2[C@H](c3cc(OC)c(OC)c(OC)c3)c4cc5OCOc5cc14)c6ccccc6)C(=O)C7=CC(C)(C)N([O])C7(C)C CKEDCUMJRMCJEH-OKEHCFBXSA-N NA 1621196 N, Y 0.41 0.543333333333333 0.343333333333333 15 4.14289156746032 15 5.32556531084656 5.09680748217807 5.4614850066386 Yes 0.975113051555241 -0.135919695792039 C20H20N2O3 COc1ccc(CNC(=O)\C=C\c2c[nH]c3ccccc23)cc1OC VOSROYZYPHSGGL-CSKARUKUSA-N (E)-N-(3,4-Dimethoxybenzyl)-3-(1H-indol-3-yl)acrylamide, (E)-N-(3,4-dimethoxybenzyl)-3-(1H-indol-3-yl)acrylamide 1622021 Y 1.01 1.01 0.51 4 5.1101875 4 5.1101875 4.47554971086912 4.47554971086912 Yes 1.14180108146037 0.63463778913088 C39H60O13 CCCCCCCCCC(=O)O[C@@H]1C[C@H]2[C@](C)(C[C@H](O)C(=C)C=C)[C@H](C)C[C@H](OC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@]24[C@H](OC(=O)C)O[C@H](OC(=O)C)C4=C1 KDJJTKFNNKSMNX-FTQMRNEUSA-N rel-(2R,5S,6S,8R,9R,10S,12S,18R,19S)-18,19-diacetoxy-2-decanoate-18,19-epoxy-6-beta-xylosylclero-3,13(16),14-triene 1622025 N, Y 0.51 0.343333333333333 0.343333333333333 6 4.83321875 6 5.019359375 5.88376552179201 5.3785762703069 Yes 0.933213386358394 -0.3592168953069 C33H40O8 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)CCC(=C)C=C NNTXHWWABLNDNL-OAERAEOHSA-N rel-(2R,5S,6S,8R,9R,10S,18R,19S)-18,19-diacetoxy-18,19-epoxy-6-cinnamoyloxy-2-hydroxyclero-3,13(16),14-triene, zuelaguidin A 1623450 N, Y 0.229512195121951 0.302682926829268 0.180731707317073 41 7.20169956445993 41 7.34306138392857 6.38949605078798 6.30076149258585 Yes 5.83488831237635 1.16542443204194 1.04229989134272 C22H35N3O6S3 CSCC[C@@H]1NC(=O)C[C@@H]2OC(=O)C[C@@H](O)[C@@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)C(C)C ZRJPMGCEOCZSQC-CVNUGIMDSA-N 5,6,20-tri-epi-burkholdac A 1624064 N, Y 0.919090909090909 0.282727272727273 0.555454545454546 11 5.26976420454545 11 5.406203125 4.74128262747589 4.52484436823118 Yes 1.19478211515004 0.881358756768821 C24H23NO10 COc1cc2C(=O)N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=C(C(=O)c4cc5OCOc5cc34)c2cc1OC GILUJYQXMZIWKE-AQKDONEWSA-N (2'S,3'S,4'R)-5,6-Dihydro-6-(2',3',4',5'-tetrahydroxypentyl)-2,3-dimethoxy-8,9-methylenedioxy-5,11-dioxo-11H-indeno-[1,2-c]isoquinoline 1624762 N, Y 0.26 0.76 0.26 4 7.17059375 4 7.17059375 5.57370924692822 5.57370924692822 Yes 4.87333333333333 1.28650301483736 1.59688450307178 C33H52O7S C[C@@H]1CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)SC1 VRZSCSACDDIWHJ-POZJEALZSA-N 26-thiodiosgenin 3-O-beta-D-galactopyranoside 1624763 N, Y 1.01 0.26 0.26 4 5.40231584821428 4 5.23645535714286 3.99804915045276 3.99804915045276 Yes 4.47666666666667 1.30975262186305 1.2384062066901 C39H62O12S C[C@@H]1CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)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)SC1 CDFQMMXOCLATGA-PNJADOIDSA-N 26-thiodiosgenin 3-O-[beta-D-galactopyranosyl-(1->3)-beta-D-glucopyranoside] 1624768 Y 0.26 1.01 0.26 4 4.7786015625 4 5.286375 5.18313000885212 5.18313000885212 Yes 4.84333333333333 1.01991942918112 0.103244991147879 C33H52O6S C[C@@H]1CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)SC1 JGLCERDCRPYBNW-YZKGNFFLSA-N 26-thiodiosgenin 3-O-alpha-L-rhamnopyranoside 1624771 N, Y 0.26 0.26 0.26 4 6.413625 4 6.413625 5.34725931757635 5.34725931757635 Yes 4.53333333333333 1.19942284805948 1.06636568242365 C32H50O6S C[C@@H]1CC[C@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)SC1 JIOANKJHODAUFH-WSWUNJIOSA-N 26-thiodiosgenin 3-O-alpha-L-arabinopyranoside 1626626 Y 0.676666666666667 1.01 0.343333333333333 3 5.88830208333333 3 5.88830208333333 4.79045833333333 4.79045833333333 Yes 7.20333333333333 1.22917300884571 1.09784375 C26H26ClN3O5S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)Nc4cccnc4 ZYRJCFWZRSNGGQ-SFHVURJKSA-N 4-chloro-N-(3-pyridylcarbamothioyl)deacetylcolchicine 1626627 Y 0.676666666666667 1.01 0.343333333333333 3 6.27551636904762 3 6.27551636904762 4.18031944444444 4.18031944444444 Yes 7.23666666666667 1.5012049802528 2.09519692460318 C26H26ClN3O5S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)Nc4ccncc4 NIYSNRZMKFTIJZ-SFHVURJKSA-N 4-chloro-N-(pyridin-4-ylcarbamothioyl)deacetylcolchicine 1626629 Y 0.676666666666667 1.01 0.343333333333333 3 6.09877797619048 3 6.09877797619047 4.14315490380375 4.14315490380375 Yes 6.53 1.47201302335843 1.95562307238672 C25H25ClN4O5S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)Nc4cncnc4 ARHVHEZPMSAKGT-KRWDZBQOSA-N 4-chloro-N-(pyrimidin-5-ylcarbamothioyl)deacetylcolchicine 1626631 Y 0.676666666666667 1.01 0.343333333333333 3 5.84850357142858 3 5.84850357142858 5.62007180806619 5.62007180806619 Yes 8.38333333333333 1.04064570189913 0.228431763362386 C24H24ClN3O5S2 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)Nc4nccs4 PQAOPKSEVAQZTC-HNNXBMFYSA-N 4-chloro-N-(thiazol-2-ylcarbamothioyl)deacetylcolchicine 1626633 Y 0.676666666666667 1.01 0.343333333333333 3 5.00710714285715 3 5.00710714285715 5.52713557094113 5.52713557094113 Yes 8.89333333333333 0.905913574688122 -0.520028428083976 C24H25ClN4O5S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)Nc4cc[nH]n4 MNZDFTRMJVCZSQ-HNNXBMFYSA-N 4-chloro-N-(pyrazol-3-ylcarbamothioyl)deacetylcolchicine 1626634 Y 0.676666666666667 1.01 0.343333333333333 3 5.89407142857143 3 5.89407142857143 4.14681060606061 4.14681060606061 Yes 8.76 1.42135052417325 1.74726082251082 C25H27ClN4O5S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)Nc4ccn(C)n4 GRLHFAOQLXQHHF-INIZCTEOSA-N 4-chloro-N-((1-methylpyrazol-3-yl)carbamothioyl)deacetylcolchicine 1626642 Y 0.676666666666667 1.01 0.343333333333333 3 6.72161160714286 3 6.72161160714286 4.87860223423405 4.87860223423405 Yes 6.85666666666667 1.37777405995022 1.84300937290881 C23H27ClN2O6 CCNC(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 JGYJLBDDNRAVDV-HNNXBMFYSA-N 4-chloro-N-(ethylcarbamoyl)deacetylcolchicine 1626643 Y 0.676666666666667 1.01 0.343333333333333 3 6.18315178571429 3 6.18315178571429 5.76412826883973 5.76412826883973 Yes 6.66666666666667 1.0726950368436 0.419023516874559 C24H29ClN2O6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)NC(C)C OFWYTIHNLLFNLV-INIZCTEOSA-N 4-chloro-N-(isopropylcarbamoyl)deacetylcolchicine 1626645 Y 0.676666666666667 1.01 0.343333333333333 3 6.03638898809524 3 6.03638898809524 5.70096920148327 5.70096920148327 Yes 7.09666666666667 1.05883557247155 0.33541978661197 C23H27ClN2O6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)N(C)C CLTPHLHWPBCZJE-HNNXBMFYSA-N 4-chloro-N-(dimethylcarbamoyl)deacetylcolchicine 1626646 Y 0.676666666666667 1.01 0.343333333333333 3 6.66703125 3 6.66703125 4.73886510660362 4.73886510660362 Yes 7.34333333333333 1.40688352591203 1.92816614339638 C25H31ClN2O6 CCN(CC)C(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 FXJQSPXWDKRRPJ-KRWDZBQOSA-N 4-chloro-N-(diethylcarbamoyl)deacetylcolchicine 1626654 Y 0.676666666666667 1.01 0.343333333333333 3 5.98127380952381 3 5.98127380952381 4.11981192739802 4.11981192739802 Yes 6.97666666666667 1.45183176196624 1.86146188212579 C23H27ClN2O6S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)NCCO VKUOAQUUSASJPA-HNNXBMFYSA-N 4-chloro-N-(hydroxyethylcarbamothioyl)deacetylcolchicine 1626658 Y 0.676666666666667 1.01 0.343333333333333 3 5.33996875 3 5.33996875 5.39406969742394 5.39406969742394 Yes 7.45333333333333 0.989970291364649 -0.0541009474239402 C24H29ClN2O6S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)N(C)CCO RPMJMBWQJMZDBM-INIZCTEOSA-N 4-chloro-N-(N'-(2-hydroxyethyl)methylcarbamothioyl)deacetylcolchicine 1626659 Y 0.676666666666667 1.01 0.343333333333333 3 5.14717410714286 3 5.14717410714286 6.30490545183594 6.30490545183594 Yes 7.93333333333333 0.816376097383672 -1.15773134469308 C24H27ClN2O5S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)N4CCC4 YANPHYYBFWUWQT-INIZCTEOSA-N N-(azetidine-1-carbonothioyl)-4-chlorodeacetylcolchicine 1626662 N, Y 0.41 0.41 0.21 5 6.76328598214286 5 6.76328598214286 5.56225368063151 5.56225368063151 Yes 7.84333333333333 1.21592548101384 1.20103230151135 C25H29ClN2O6S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=S)N4CCOCC4 PRUSGVYDCMNDBY-KRWDZBQOSA-N 4-chloro-N-(morpholine-4-carbonothioyl)deacetylcolchicine 1626670 Y 0.676666666666667 1.01 0.343333333333333 3 6.13014955357143 3 6.13014955357143 5.09943216156045 5.09943216156045 Yes 7.30666666666667 1.20212395407091 1.03071739201098 C23H25F2NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(C(F)F)c(OC)c(OC)c(OC)c23)NC(=O)C BMWJBDCCQCBDQM-HNNXBMFYSA-N 4-(difluoromethyl)colchicine 1626671 Y 0.676666666666667 1.01 0.343333333333333 3 6.13337053571428 3 6.13337053571428 4.89285643314842 4.89285643314842 Yes 7.38 1.25353576576691 1.24051410256586 C23H24F3NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c2c(OC)c(OC)c(OC)c3C(F)(F)F)NC(=O)C ISWDXHABZRKFDN-HNNXBMFYSA-N 4-(trifluoromethyl)colchicine 1626672 Y 0.676666666666667 1.01 0.343333333333333 3 5.19975 3 5.19975 5.03087031412079 5.03087031412079 Yes 7.39333333333333 1.0335686820241 0.16887968587921 C21H24ClNO7S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NS(=O)(=O)C CSAZFFPDYWMQAK-AWEZNQCLSA-N 4-chloro-N-(methanesulfonyl)deacetylcolchicine 1626673 Y 0.676666666666667 1.01 0.343333333333333 3 5.41466294642857 3 5.41466294642857 4.40375 4.40375 Yes 7.36333333333333 1.2295572969466 1.01091294642857 C22H26ClNO7S CCS(=O)(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 OJFZKNYERQMWCK-HNNXBMFYSA-N 4-chloro-N-(ethanesulfonyl)deacetylcolchicine 1626674 Y 0.676666666666667 1.01 0.343333333333333 3 5.06691666666667 3 5.06691666666667 5.7282326322942 5.7282326322942 Yes 7.37 0.884551482441684 -0.661315965627533 C23H28ClNO7S COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NS(=O)(=O)C(C)C HDGZUGJRUWPPHT-INIZCTEOSA-N 4-chloro-N-(propane-2-sulfonyl)deacetylcolchicine 1626724 N, Y 0.26 0.135 0.135 8 4.5125453125 8 5.14246428571429 4.48017133516201 4.19962014997457 Yes 1.22450700350731 0.94284413573972 C16H10BrCl2N3 Clc1ccc(Nc2nccc(n2)c3ccc(Br)cc3)c(Cl)c1 DPDGDQTVVAWRNW-UHFFFAOYSA-N 4-(4-bromophenyl)-N-(2,4-dichlorophenyl)pyrimidin-2-amine 2038398 Y 1.01 1.01 1.01 3 5.92875 3 5.92875 4.22745228995868 4.22745228995868 Yes 1.40244042826512 1.70129771004132 C44H70O23 C[C@]12CCC[C@](C)([C@H]1CC[C@]34C[C@@H]([C@@H](C[C@@H]23)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(=C)C4)C(=O)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O CHSPVGNDBQFQNR-LVXNWANXSA-N SID144207763 1672121 Y 0.51 1.01 0.51 2 5.8420625 2 5.8420625 3.94958833261066 3.94958833261066 Yes 1.47915732172989 1.89247416738934 C26H29N3O7 CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccc5OCOc5c4)cc3C(=O)N2C)O1 XRADVZUPMFTAIH-LYHRCORUSA-N SID131453554 1672288 Y 1.01 1.01 1.01 4 7.52915178571428 4 7.52915178571428 3.6446614688595 3.6446614688595 Yes 2.06580277758152 3.88449031685478 C43H49N7O10 CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)C(C)OC(=O)[C@@H](NC(=O)C3CC(=O)CCN3C(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H]5CCCN5C1=O)c6ccccc6 FEPMHVLSLDOMQC-ZVGMWUGDSA-N SID144206281 1672930 Y 0.343333333333333 1.01 0.676666666666667 3 5.3416181547619 3 5.34161815476191 3.90310519964113 3.90310519964113 Yes 1.36855602950518 1.43851295512078 C27H31BrCl2O7 C[C@H]1C[C@@H](OC1=O)[C@@H](O)[C@@H](C(Cl)Cl)c2ccc3[C@@H]4C[C@@H](Br)[C@@]56O[C@@H](CO[C@H]5O)C[C@]6(C)[C@H]4C(=O)c3c2C ZZCVHHDIBFSYFY-RDPHNNICSA-N SID164339420 1673380 Y 0.61 1.01 0.21 5 5.32584375 5 5.32584375 4.45195472226482 4.45195472226482 Yes 1.19629333231193 0.87388902773518 C30H35N3O4 CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(cc3)c4ccccc4)cc2OC[C@H](C)NC[C@@H]1C HAJBOXZNCGYLAF-YHGPEZAFSA-N SID131427887 1673751 Y 1.01 1.01 1.01 2 7.7974375 2 7.7974375 4.55935769851958 4.55935769851958 Yes 1.7102052560017 3.23807980148042 C41H67NO15 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C LQCLVBQBTUVCEQ-MCQAQMIOSA-N SID144204274 1673979 N, Y 1.01 0.81 1.01 10 8.33850892857144 10 8.33850892857144 5.51020435849093 5.51020435849093 Yes 1.51328487766924 2.82830457008051 C38H69NO13 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(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 AGOYDEPGAOXOCK-LERDGGEFSA-N SID144204982, SID144210101 1674142 N, Y 0.26 0.51 0.26 4 4.9692375 4 4.9692375 5.08750977783461 5.08750977783461 Yes 0.976752422501495 -0.11827227783461 C35H46FN3O9S2 COc1ccc(cc1)S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N(C[C@@H]2C)[C@@H](C)CO HDHYOMUMYQWAQB-GAQVVXLESA-N SID131413121 1797468 Y 0.676666666666667 1.01 0.676666666666667 3 5.14501041666667 3 5.14501041666667 4.32636325042905 4.32636325042905 Yes 1.18922293826262 0.81864716623762 C29H32O13 COc1cc(cc(OC)c1O)[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 VJJPUSNTGOMMGY-NMTYGFQJSA-N SID174007347, SID174316139 1674279 Y 1.01 1.01 1.01 8 6.13480357142858 8 6.13480357142858 4.02262090968722 4.02262090968722 Yes 1.525076239885 2.11218266174136 C29H36O15 COc1ccc(cc1OC)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 GUMSHIGGVOJLBP-SLRPQMTOSA-N SID144209526, SID144213056 1674309 N, Y 0.61 0.41 0.21 5 5.296825 5 5.296825 4.39038022446233 4.39038022446233 Yes 1.20646156578584 0.90644477553767 C24H30Cl2N4O4 CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2OC[C@@H](C)NC[C@@H]1C LHXFIZLNBSIVPU-SMASLZHESA-N SID131429424, SID164336819 704779 Y 1.01 1.01 1.01 12 7.72553125 12 7.72553125 4.27344489650022 4.27344489650022 Yes 1.8077994304611 3.45208635349978 C43H74N2O14 CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C ACTOXUHEUCPTEW-BWHGAVFKSA-N SID144204113 1674708 N, Y 1.01 0.11 0.91 10 6.44533296875 10 6.44533296875 3.20628837364172 3.39864226520964 Yes 1.89644348118893 3.04669070354036 C22H48N2O8 CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO YKNFBGRYAKVNNI-UHFFFAOYSA-N SID144212772 1674957 N, Y 0.26 0.76 0.51 4 6.1068234375 4 6.1068234375 4.60606142180365 4.60606142180365 Yes 1.32582327465114 1.50076201569635 C26H25N3O4S COc1ccccc1S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(cc4[C@H]23)c5ccc(cc5)C#N CNSZSOIIGAOJAV-ROSOWXQZSA-N SID131460480 486216 Y 1.01 1.01 0.76 4 5.70883750000001 4 5.70883750000001 4.66586103273853 4.66586103273853 Yes 1.22353354717239 1.04297646726148 C46H56N4O10 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 OGWKCGZFUXNPDA-CFWMRBGOSA-N SID164339426 1675566 Y 1.01 1.01 1.01 6 5.05178125 6 5.05178125 4.19094568493326 4.19094568493326 Yes 1.20540365582916 0.860835565066741 C19H18ClN9O5S2 Cl.CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccn4ncccc34)/c5nsc(N)n5 NTJHUKMPVIFDNY-CZNPUCISSA-N SID144206474 1675738 N, Y 0.51 0.51 1.01 2 5.02838950892857 2 5.02838950892857 4.843027435457 4.843027435457 Yes 1.03827400854979 0.18536207347157 C38H47F3N4O6 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(cc4)C(F)(F)F)cc3C1=O UTVLUISVXZSARP-FBTROWELSA-N SID87543470 1797536 Y 0.867142857142857 1.01 1.01 7 6.96851339285715 7 6.96851339285715 5.16110382750753 5.16110382750753 Yes 1.35019825714734 1.80740956534962 C44H69NO12 CO[C@@H]1C[C@@H](CC[C@@H]1O)C=C(C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)CC(=C[C@@H](CC=C)C(=O)C[C@H](O)[C@@H]2C)C)OC)[C@H](C[C@@H]4C)OC QJJXYPPXXYFBGM-BERTZXOOSA-N SID174006995 1676664 Y 1.01 1.01 1.01 7 7.72553125 7 7.72553125 4.27961849378207 4.27961849378207 Yes 1.80519157518937 3.44591275621793 C42H78N2O14 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@@H]4N[C@@H](COCCOC)O[C@@H]([C@H]4C)[C@]1(C)O WLOHNSSYAXHWNR-NXPDYKKBSA-N SID144206936 1676744 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.25832886904762 3 5.25832886904762 6.34867059242271 6.34867059242271 Yes 0.828256686576803 -1.09034172337509 C37H47N5O8 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccccc2)OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc5OCOc5c4)cc3C1=O LKJHYTBOWRVXQB-OJQFFXEZSA-N SID87540721 1797539 Y 0.923043478260869 1.01 1.01 23 8.27778125000001 23 8.27778125000001 4.78070168802399 4.78070168802399 Yes 1.73149922128303 3.49707956197602 C38H72N2O12 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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O MQTOSJVFKKJCRP-KXVJMTSFSA-N SID174006236 1677606 Y 1.01 1.01 1.01 1 8.37283035714287 1 8.37283035714287 3.15217014176164 3.15217014176164 Yes 2.65621142914055 5.22066021538123 C41H63NO14 CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3[C@]2(C)O)C4C[C@]56O[C@@]7(O)C(CCC5(C)C7C(OC(=O)C)C(OC(=O)C)C6[C@]14O)OC(=O)C(C)(O)CC HYTGGNIMZXFORS-BAXVEVSZSA-N SID26748447 1677784 Y 0.51 1.01 0.51 2 5.11515234375 2 5.11515234375 4.29004962534052 4.29004962534052 Yes 1.1923294111881 0.82510271840948 C40H50N4O8S COc1ccc(cc1)S(=O)(=O)Nc2ccc3O[C@@H](C)CCCCO[C@@H](CN(C)C(=O)Nc4cccc5ccccc45)[C@H](C)CN([C@@H](C)CO)C(=O)c3c2 LEWINKIRDBBWKO-MWBBNKDSSA-N SID87541504 1678053 N, Y 0.41 0.81 0.81 5 8.83681885338346 5 8.83681885338346 4.91635726331587 4.91635726331587 Yes 1.79743220032456 3.92046159006759 C53H78O23 CO[C@H](C(=C)[C@@H](O)[C@@H](C)O)[C@]1(C)Cc2cc3cc(O[C@H]4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)cc(O)c3c(O)c2C(=O)[C@H]1OC6CC(OC7CC(OC8CC(C)(O)C(O)C(C)O8)C(O)C(C)O7)C(O)C(C)O6 DFGTZDGQJIJKQX-HBAUHCPOSA-N SID163726042 1678069 Y 1.01 1.01 1.01 2 5.05178125 2 5.05178125 4.02661993116766 4.02661993116766 Yes 1.25459599772434 1.02516131883234 C19H19N9O9S3 CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)[O-])C[n+]3ccn4ncccc34)/c5nsc(N)n5.OS(=O)(=O)O ALBRIBHWWYACDZ-CZNPUCISSA-N SID144206475 1678309 N, Y 0.51 0.51 0.51 2 5.75265625 2 5.75265625 4.19344326778832 4.19344326778832 Yes 1.37182164694791 1.55921298221168 C36H51FN4O6 C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(F)cc2)OCCCC[C@H](C)Oc3ccc(NC(=O)C4CCCCC4)cc3C1=O FREJHIVSNFXFII-CEMVDLCSSA-N SID131411604 1678391 Y 1.01 1.01 1.01 3 6.1669375 3 6.1669375 2.71951997876309 2.71951997876309 Yes 2.26765662622743 3.44741752123691 C50H83NO23 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](CC=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.O[C@H]([C@@H](O)C(=O)O)C(=O)O ICVKYYINQHWDLM-KBEWXLTPSA-N SID144205014 1724202 Y 0.152857142857143 1.01 0.295714285714286 7 5.24 7 5.24 4.36370507283808 4.36370507283808 Yes 1.20081442547903 0.876294927161921 C32H33N5O5 N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OCc5ccccc5 RIVOYMBXAGXMKR-FMYROPPKSA-N (S)-benzyl 2-((S)-2-((S)-2-amino-3-hydroxypropanamido)-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanoate 1724214 N, Y 0.176666666666667 0.843333333333333 0.343333333333333 6 5.654 6 5.654 4.59794618604483 4.59794618604483 Yes 1.22967946366149 1.05605381395517 C35H35N7O4 N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OCc6ccccc6 CEGRLYSQYGXBTQ-MHDHXZMLSA-N (S)-benzyl 2-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanoate 1724378 N, Y 0.885 0.885 0.135 24 5.27279069940476 24 5.82043893849206 4.51170057817255 5.46174203566708 Yes 1.06567444974196 0.358696902824985 C21H23NO6 COc1cc(cc(OC)c1OC)C2=CCCCc3c2ccc(OC)c3[N+](=O)[O-] DEOAEYOWTCLOJS-UHFFFAOYSA-N 3-Methoxy-4-nitro-9-(3',4',5'-trimethoxyphenyl)-6,7-dihydro-5H-benzo[7]annulene 1724448 Y 0.41 1.01 0.41 5 6.67774553571428 5 6.47720386904762 4.53682934126969 4.53682934126969 Yes 1.42769396462131 1.94037452777793 C22H21ClF3NO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)C(F)(F)F MENYLCNTZQQHPT-ZDUSSCGKSA-N 4-chloro-N-(trifluoroacetyl)deacetylcolchicine 1724449 Y 0.41 1.01 0.41 5 6.65189732142857 5 6.65189732142857 4.55791667828831 4.55791667828831 Yes 1.45941617430502 2.09398064314026 C23H26ClNO6 CCC(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 DZJLMTIXWHDNNV-HNNXBMFYSA-N 4-chloro-N-propionyldeacetylcolchicine 1724450 Y 0.676666666666667 1.01 0.676666666666667 3 7.10243303571429 3 7.10243303571429 4.57916831482422 4.57916831482422 Yes 1.55103122388436 2.52326472089007 C24H28ClNO6 CCCC(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 IECMJVVYROXOSY-INIZCTEOSA-N N-butyryl-4-chlorodeacetylcolchicine 1724451 Y 0.676666666666667 1.01 0.676666666666667 3 6.10505803571429 3 6.10505803571429 4.50988406769726 4.50988406769726 Yes 1.35370620265889 1.59517396801703 C25H30ClNO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)CC(C)C ONCHXLJFGZZWJI-KRWDZBQOSA-N 4-chloro-N-isovaleryldeacetylcolchicine 1724452 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.73371428571429 3 5.73371428571429 5.1074307659242 5.1074307659242 Yes 1.12262202827467 0.62628351979009 C27H34ClNO6 CCCCCCC(=O)N[C@H]1CCc2c(Cl)c(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 UOTLHMNADLMVNW-IBGZPJMESA-N 4-chloro-N-heptanoyldeacetylcolchicine 1724453 Y 0.676666666666667 1.01 0.676666666666667 3 5.51400625 3 5.44776875 6.66767632537877 6.66767632537877 Yes 0.817041572528722 -1.21990757537877 C27H32ClNO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)C4CCCCC4 ZFUKMTOWBJQSAQ-IBGZPJMESA-N 4-chloro-N-(cyclohexanecarbonyl)deacetylcolchicine 1724455 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.06927083333333 3 6.244125 7.18891206418035 7.18891206418035 Yes 0.868577184454951 -0.94478706418035 C27H25ClFNO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)c4ccccc4F KTKBBLGFSZKYTK-IBGZPJMESA-N 4-chloro-N-(2-fluorobenzoyl)deacetylcolchicine 1724456 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.53140625000001 3 5.53140625 6.1931199077535 6.1931199077535 Yes 0.893153423862331 -0.6617136577535 C27H25ClFNO6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)c4cccc(F)c4 PYQXPYNQYRJBTB-IBGZPJMESA-N 4-chloro-N-(3-fluorobenzoyl)deacetylcolchicine 1724465 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.817625 3 5.87728125 6.33583589536788 6.33583589536788 Yes 0.927625233206698 -0.458554645367879 C28H25ClN2O6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)c4ccccc4C#N XVIWAHIOIMRJAH-FQEVSTJZSA-N 4-chloro-N-(2-cyanobenzoyl)deacetylcolchicine 1724466 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.9676875 3 5.9676875 7.03772849322631 7.03772849322631 Yes 0.84795648279751 -1.07004099322631 C28H25ClN2O6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)c4cccc(c4)C#N IENXXSLYBSZVPH-FQEVSTJZSA-N 4-chloro-N-(3-cyanobenzoyl)deacetylcolchicine 1724468 Y 0.676666666666667 1.01 0.676666666666667 3 6.40704613095239 3 6.39600446428573 4.1308259430076 4.1308259430076 Yes 1.54835971123704 2.26517852127813 C27H25ClN2O8 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)c4ccccc4[N+](=O)[O-] OTAJKDLLKAUVMO-SFHVURJKSA-N 4-chloro-N-(2-nitrobenzoyl)deacetylcolchicine 1724469 Y 0.676666666666667 1.01 0.676666666666667 3 6.91452380952382 3 5.471625 5.86887995161315 5.86887995161315 Yes 0.932311624213074 -0.397254951613149 C27H25ClN2O8 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)c4cccc(c4)[N+](=O)[O-] KEHWABAWQATSNO-IBGZPJMESA-N 4-chloro-N-(3-nitrobenzoyl)deacetylcolchicine 1724470 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 6.28430148809524 3 5.55733125 6.48532091814741 6.48532091814741 Yes 0.856909213921753 -0.92798966814741 C27H25ClN2O8 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)c4ccc(cc4)[N+](=O)[O-] OMQCRQWPXXKLKA-IBGZPJMESA-N 4-chloro-N-(4-nitrobenzoyl)deacetylcolchicine 1724475 Y 0.676666666666667 1.01 0.676666666666667 3 6.26045833333334 3 5.738625 5.63644619552927 5.63644619552927 Yes 1.01812823203241 0.102178804470729 C24H29ClN2O6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)CN(C)C HQMCLSQDPUGEOS-INIZCTEOSA-N 4-chloro-N-(dimethylaminoacetyl)deacetylcolchicine 1724476 Y 0.676666666666667 1.01 0.676666666666667 3 6.91425 3 6.91425 4.77572077220503 4.77572077220503 Yes 1.44779193127063 2.13852922779497 C25H31ClN2O6 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)CCN(C)C ZHLFHRUAVMROIS-KRWDZBQOSA-N 4-chloro-N-(3-(dimethylamino)propionyl)deacetylcolchicine 1724480 Y 0.41 1.01 0.41 5 5.51677660714286 5 5.78090744047619 5.33649393732385 5.33649393732385 Yes 1.08327818008826 0.444413503152345 C22H24ClNO7 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)CO NPVXIYKEJDSGFZ-AWEZNQCLSA-N N-((S)-4-Chloro-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-2-hydroxy-acetamide 1724481 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 6.74911160714286 3 6.69654910714286 6.19506021951115 6.19506021951115 Yes 1.08094980030255 0.50148888763171 C23H26ClNO7 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)[C@H](C)O WYOKVIXFWNIGDA-NHYWBVRUSA-N (S)-4-chloro-N-(2-hydroxypropionyl)deacetylcolchicine 1724482 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.20568601190476 3 5.60211160714286 6.19506021951115 6.19506021951115 Yes 0.904286868673073 -0.59294861236829 C23H26ClNO7 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)[C@@H](C)O WYOKVIXFWNIGDA-ABAIWWIYSA-N (R)-4-chloro-N-(2-hydroxypropionyl)deacetylcolchicine 1724483 N, Y 0.41 0.61 0.41 5 5.5416875 5 5.91120535714286 5.32802265586452 5.32802265586452 Yes 1.10945574727173 0.583182701278341 C24H28ClNO7 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)C(C)(C)O PQBOILXETDPOLE-HNNXBMFYSA-N 4-chloro-N-(2-hydroxy-2-methylpropionyl)deacetylcolchicine 1724485 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.95271875 3 5.82965625 5.03323174231412 5.03323174231412 Yes 1.15823322836308 0.79642450768588 C23H26ClNO7 COC1=CC=C2C(=CC1=O)[C@H](CCc3c(Cl)c(OC)c(OC)c(OC)c23)NC(=O)CCO FLCZHUWAHKGORO-HNNXBMFYSA-N 4-chloro-N-(3-hydroxypropionyl)deacetylcolchicine 1724929 N, Y 0.26 0.76 0.26 4 5.25389285714286 4 5.25389285714286 5.40762482519418 5.40762482519418 Yes 0.971571258543107 -0.153731968051322 C23H24N2O6 CN1C(=O)N(C)C(=O)C2=C1OC(C)(C)[C@H]3COc4ccc5C(=O)C(=C(C)Oc5c4[C@@H]23)C DPCPPBLJAHWTJU-ZFWWWQNUSA-N cis-(1S,14R)-5,6,15,15,18,20-Hexamethyl-4,12,16-trioxa-18,20-diazapentacyclo[12.8.0.0[2,11].0[3,8].0[17,22]]docosa-2,5,8,10,17(22)-pentaene-7,19,21-trione 1724940 Y 0.26 1.01 0.26 4 8.331375 4 8.331375 5.45552938938506 5.45552938938506 Yes 1.52714327159717 2.87584561061494 C23H26O6 CCOC(=O)C1=C(C)OC(C)(C)[C@H]2COc3ccc4C(=O)C(=C(C)Oc4c3[C@@H]12)C DQISHGPZESFRRN-MAUKXSAKSA-N cis-Ethyl(13R,18S)-4,5,14,14,16-pentamethyl-6-oxo-3,11,15-trioxatetracyclo[8.8.0.0[2,7].0[13,18]]octadeca-1,4,7,9,16-pentaene-17-carboxylate 1725088 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.413475 3 5.49655 5.31961801735112 5.31961801735112 Yes 1.033260279605 0.17693198264888 C19H19N3O5S CCOC(=O)Nc1ccc(cc1C)S(=O)(=O)N2C=C(NC2=O)c3ccccc3 DHETVFMESHCYBL-UHFFFAOYSA-N ethyl 2-methyl-4-(2-oxo-4-phenyl-2,3-dihydro-1H-imidazol-1-ylsulfonyl)phenylcarbamate 1725092 Y 0.343333333333333 1.01 0.676666666666667 3 4.76035 3 5.49655 4.63559384251091 4.63559384251091 Yes 1.18572726315961 0.86095615748909 C18H19N3O6S CC(C)OC(=O)Nc1ccc(cc1C)S(=O)(=O)N2C=C(NC2=O)c3occc3 KNBZRZXHTZGTKD-UHFFFAOYSA-N Isopropyl 4-(4-(furan-2-yl)-2-oxo-2,3-dihydroimidazol-1-ylsulfonyl)-2-methylphenylcarbamate 1725117 N, Y 0.21 0.41 0.21 5 5.8669375 5 5.8669375 4.01137317012479 3.669189374729 Yes 1.59897375164326 2.197748125271 C50H54N8O6 NC(=N)NCCC[C@@H]1NC(=O)CCc2cccc3c2oc4c(CCNC(=O)[C@H](Cc5ccccc5)NC(=O)C[C@H](NC(=O)[C@@H]6CCCN6C1=O)c7cccc8ccccc78)cccc34 LFNNDYTVAFEQPT-IWWWZYECSA-N NA 1725210 N, Y 1.01 0.41 0.81 10 5.49795401785714 10 5.49795401785714 5.1502884933261 5.03476952200301 Yes 1.09199715971703 0.46318449585413 C40H46N4O5 CC(C)(C)CNC(=O)C[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccccc4 LQXNHRNIPLEXSB-PXLJZGITSA-N (S)-N1-((S)-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl)-2-(4-(benzyloxy)benzamido)-N4-neopentylsuccinamide 1725211 N, Y 1.01 0.21 0.81 10 5.27686964285714 10 5.27686964285714 5.30676722031175 5.37771031858445 Yes 0.981248399457513 -0.100840675727305 C36H41N5O5 CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccccc4 TYVHOIHTIWHIBN-KYJUHHDHSA-N (S)-2-(2-(1H-indol-3-yl)-2-oxoacetamido)-N1-((S)-1-(benzylamino)-1-oxo-4-phenylbutan-2-yl)-N4-neopentylsuccinamide 1725221 N, Y 1.01 0.11 0.81 10 5.96171026785714 10 5.96171026785714 5.06912265224405 5.051836929023 Yes 1.18010742460963 0.909873338834141 C34H37ClN6O5 CC(C)(C)CNC(=O)C[C@H](NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)N[C@@H](Cc3ccncc3)C(=O)NCc4ccccc4Cl LJQBIIJYQRCLSH-NSOVKSMOSA-N (S)-2-(2-(1H-indol-3-yl)-2-oxoacetamido)-N1-((S)-1-(2-chlorobenzylamino)-1-oxo-3-(pyridin-4-yl)propan-2-yl)-N4-neopentylsuccinamide 1725227 N, Y 1.01 0.454444444444444 0.787777777777778 9 5.49216517857143 9 5.49216517857143 5.38309289513501 5.53773160391569 Yes 0.991771644311537 -0.0455664253442603 C31H39N5O5 CC(C)CNC(=O)C[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccc(C)cc3 ZDGROTDFQDCDRT-UIOOFZCWSA-N (S)-N4-isobutyl-N1-((S)-1-(4-methylbenzylamino)-1-oxo-4-phenylbutan-2-yl)-2-(5-methylisoxazole-3-carboxamido)succinamide 1725333 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.82177976190476 3 5.58902678571429 4.39123123095946 4.39123123095946 Yes 1.27276986607082 1.19779555475483 C18H19N3O5S2 CCCOC(=O)Nc1ccc(cc1C)S(=O)(=O)N2C=C(NC2=O)c3cccs3 KSJVKQKFHCTALV-UHFFFAOYSA-N Propyl 2-methyl-4-(2-oxo-4-(thiophen-2-yl)-2,3-dihydroimidazol-1-ylsulfonyl)phenylcarbamate 1725756 Y 1.01 1.01 1.01 6 5.53109375 6 5.53109375 5.42529601529411 5.42529601529411 Yes 1.01950082251874 0.10579773470589 C27H28N6O7 COc1cc(ccc1O)C2=NOC(COc3ccc(cc3N)c4nnnn4c5cc(OC)c(OC)c(OC)c5)C2 CAEODZOYUMBISX-UHFFFAOYSA-N 4-[5-(2-Amino-4-[1-(3,4,5-trimethoxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]phenoxymethyl)-4,5-dihydro-3-isoxazolyl]-2-methoxyphenol 1725769 Y 1.01 1.01 1.01 2 6.35502083333333 2 6.35502083333333 4.10793414750991 4.10793414750991 Yes 1.54701136998156 2.24708668582342 C42H64N6O8S CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(CC(=O)NC(C)C)[C@H](C[C@@H](OC(=O)C)c2nc(cs2)C(=O)N[C@H](C[C@H](C)C(=O)O)Cc3ccccc3)C(C)C SNBACHKZKQNKIB-CAPJTEJHSA-N (2S,4R)-4-(2-((1R,3R)-1-acetoxy-3-((2S,3S)-N-(2-(isopropylamino)-2-oxoethyl)-3-methyl-2-((R)-1-methylpiperidine-2-carboxamido)pentanamido)-4-methylpentyl)thiazole-4-carboxamido)-2-methyl-5-phenylpentanoic acid 1725840 N, Y 0.26 0.51 0.26 4 5.107640625 4 5.21953125 4.77291169649875 4.77291169649875 Yes 1.09357381445562 0.44661955350125 C27H20N2O5 Cc1ccc2OC=C([C@@H]3[C@@H]4[C@H](ON3c5ccccc5)C(=O)N(C4=O)c6ccccc6)C(=O)c2c1 RIWIGNUSFJDZBW-OYRHQHFDSA-N Endo-3'-(6-Methyl-chrom-4-one-3yl)-2,5-diphenyl-tetrahydro-pyrrolo[3,4-d]isoxazole-4,6-dione 1726001 N, Y 0.26 0.26 0.26 4 3.65451599702381 4 5.01549255952381 3.61201583711905 3.61201583711905 Yes 1.38855774329167 1.40347672240476 C15H18N2O4 COc1cc(cc(OC)c1OC)C(=O)CCc2cnc[nH]2 LKLJOBWROOUKHE-UHFFFAOYSA-N 3-(1H-imidazol-5-yl)-(3,4,5-trimethoxyphenyl)propan-1-one 1726166 N, Y 0.833529411764706 0.892352941176471 0.492352941176471 85 5.16964732142857 85 5.16964732142857 5.93298619832167 6.43093308729103 Yes 0.803872043334575 -1.26128576586247 C24H23N3O4 COc1cc(cc(OC)c1OC)C(=O)N2N=C(C[C@@H]2c3ccccc3)c4ccccn4 KQFDXPQXEWIWAZ-HXUWFJFHSA-N (R)-(5-Phenyl-3-(pyridin-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)(3,4,5-trimethoxyphenyl)methanone 1726210 N, Y 0.957368421052631 0.852105263157895 0.983684210526316 38 5.63114403195489 38 5.63622321428572 6.10401650432214 6.45059392703865 Yes 0.873752599843656 -0.81437071275293 C21H18FNO3S COc1ccc(cc1)S(=O)(=O)N2CCc3cccc(c4ccc(F)cc4)c23 GJVIHMFOZUMEJJ-UHFFFAOYSA-N 7-(4-Fluoro-phenyl)-1-(4-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indole 1726212 N, Y 0.957368421052631 0.773157894736842 0.983684210526316 38 5.16871946782816 38 5.23870879373062 6.11272737399293 6.6886418282256 Yes 0.783224596004474 -1.44993303449498 C22H18N2O3S COc1ccc(cc1)S(=O)(=O)N2CCc3cccc(c4ccc(cc4)C#N)c23 FIYJFWSWXBZUDB-UHFFFAOYSA-N 4-[1-(4-Methoxy-benzenesulfonyl)-2,3-dihydro-1H-indol-7-yl]-benzonitrile 1726216 N, Y 0.957368421052631 0.852105263157895 0.983684210526316 38 6.33068932820557 38 6.43613065476191 5.99331391889482 7.01382127957453 Yes 0.917635394204446 -0.577690624812623 C20H18N2O3S COc1ccc(cc1)S(=O)(=O)N2CCc3cccc(c4ccncc4)c23 AGYCYVPAEQVWJT-UHFFFAOYSA-N 1-(4-Methoxy-benzenesulfonyl)-7-pyridin-4-yl-2,3-dihydro-1H-indole 1726220 N, Y 0.957368421052631 0.852105263157895 0.983684210526316 38 6.38634602913534 38 6.52438921130953 6.46530288800095 6.56421859365542 Yes 0.993932349787317 -0.0398293823458937 C19H17NO4S COc1ccc(cc1)S(=O)(=O)N2CCc3cccc(c4occc4)c23 MNGBLYPBBFKPOD-UHFFFAOYSA-N 7-Furan-2-yl-1-(4-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indole 1726746 N, Y 0.157058823529412 0.745294117647059 0.0688235294117647 34 4.50611282169118 34 5.30749107142857 5.57731839168704 5.57731839168704 No 0.951620599487265 -0.269827320258468 C37H45NO6 CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]25O[C@@H]5[C@H]1O)[C@@H]6OC(C)(C)[C@H]7C[C@@H]8C(=C)Cc9ccc%10[nH]c4c6c%10c9[C@]78O LTCFBVUSILPMGG-BRSLXYMHSA-N Penitrem E 1727100 N, Y 0.51 0.76 0.26 4 5.91065513392858 4 6.10151636904763 4.1572417637023 4.52776369864555 Yes 1.34757835769408 1.57375267040208 C28H31Cl2N5O2S CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c3ccc(Cl)cc3)c4ccc(Cl)nc4)C(=O)N5CCC[C@H]5C(=O)N(C)C AUGPMAXFNMSASA-VGKYISKLSA-N (S)-1-((5R,6S)-5-(4-chlorophenyl)-6-(6-chloropyridin-3-yl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b]thiazole-2-carbonyl)-N,N-dimethylpyrrolidine-2-carboxamide 1727445 N, Y 1.01 0.471538461538462 0.317692307692308 13 5.44141964285714 13 5.75020535714286 3.80781561680637 3.80781561680637 Yes 1.51010603868619 1.94238974033649 C43H41N3O5 COc1ccc(cc1)c2ccc3c(c2)c4cc(ccc4n3CCCCOc5cc6N=C[C@@H]7CCCN7C(=O)c6cc5OC)c8ccc(OC)cc8 VHYMATYSRJJSPW-YTTGMZPUSA-N 7-Methoxy-8-{4-[3,6-di(4-methoxyphenyl)-9H-9-carbazolyl]butoxy}-(11aS)-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one 1727703 N, Y 0.81 0.61 0.41 10 5.2221875 10 5.2221875 4.63920051815983 4.63920051815983 Yes 1.12566539850091 0.58298698184017 C36H43N5O3 COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCN4CCN(CCCCn5c6ccccc6c7ccccc57)CC4 QBOYYZIJOZHFMW-MHZLTWQESA-N 7-Methoxy-8-(3-{4-[4-(9H-9-carbazoly)butyl]piperazino}propyloxy)-(11aS)-1,2,3,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one 1729672 Y 0.8225 1.01 0.1975 16 5.31369642857143 16 5.31369642857143 5.18854806945875 5.18854806945875 Yes 1.02412011172246 0.12514835911268 C45H61N5O12S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)NCCO)C1.OS(=O)(=O)O UKYLHZRUKZEFQV-LYZMWBCSSA-N N-beta-hydroxyethyl-vindesine sulfate 1729681 N, Y 0.867142857142857 0.438571428571429 0.295714285714286 7 7.12929464285714 7 7.12929464285714 4.33647411852369 4.33647411852369 Yes 1.64403025315051 2.79282052433345 C46H63N5O11S2 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)NCCSC)C1.OS(=O)(=O)O LMCCFLIWQMOGLU-JKDPCDLQSA-N NA 1729693 Y 1.01 1.01 0.676666666666667 3 5.26906339285715 3 5.26906339285715 4.31932279777763 4.31932279777763 Yes 1.2198818285978 0.94974059507952 C45H59N5O12S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(=O)C)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)N)C1.OS(=O)(=O)O WXYAZCSFUZADLG-LYZMWBCSSA-N 4-O-acetylvindesine sulfate 1729697 Y 1.01 1.01 0.51 2 6.70617500000001 2 6.70617500000001 4.6486074869333 4.6486074869333 Yes 1.44262018655055 2.05756751306671 C44H56N4O8 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 NDMPLJNOPCLANR-PETVRERISA-N deacetyl-Vinblastine 1729699 N, Y 1.01 0.41 0.41 5 4.95861517857143 5 5.07035267857143 4.60089664399727 4.60089664399727 Yes 1.10203577061151 0.46945603457416 C43H55N5O8 CC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]5[C@](O)([C@H](O)[C@]6(CC)C=CCN7CC[C@]45[C@H]67)C(=O)N)c8[nH]c9ccccc9c8CC[N+]([O-])(C2)C1 QCBCUQXEXWWGKK-WDPPXMIISA-N Vindesine Nb'-oxide 1731574 N, Y 0.51 0.26 0.26 4 4.84675892857143 4 5.00372767857143 5.56638075143704 5.84453805821789 Yes 0.856137410472636 -0.840810379646459 C37H46ClN5O2 Cl.COc1ccc(CNC(=O)CC2N(C(=Nc3ccccc23)N(C)CCCCCCN(C)C)c4ccc5ccccc5c4)cc1 RVKSITSEHHTZCM-UHFFFAOYSA-N 2-(2-((6-(dimethylamino)hexyl)(methyl)amino)-3-(naphthalen-2-yl)-3,4-dihydroquinazolin-4-yl)-N-(4-methoxybenzyl)acetamide hydrochloride 1731962 Y 1.01 1.01 0.41 5 5.1201125 5 5.1201125 5.60042684028279 5.68737341324653 Yes 0.900259597527865 -0.56726091324653 C26H21N3O3 O=C(CN1C=CC(=CC1=O)Nc2ccccc2)Nc3ccccc3C(=O)c4ccccc4 BDQFWSFAEGBMON-UHFFFAOYSA-N N-(2-benzoylphenyl)-2-(2-oxo-4-(phenylamino)pyridin-1(2H)-yl)acetamide 1731967 Y 1.01 1.01 1.01 1 7.23601167455338 1 7.23601167455338 5.43627682904007 5.43627682904007 Yes 1.33106019102988 1.79973484551331 C77H107NO17Si CC(C)C1CCC(C)CC1O[Si](O[C@H]([C@@H](NC(=O)c2ccccc2)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](O)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C)(OC9CC(C)CCC9C(C)C)OC%10CC(C)CCC%10C(C)C IURODEWZPAQUFK-SMTCUHIXSA-N 2'-[(Trimenthyloxy)silyl]paclitaxel 1731973 Y 1.01 1.01 1.01 1 7.96213001050127 1 7.96213001050127 7.12964951698137 7.12964951698137 Yes 1.11676317209382 0.8324804935199 C53H65NO17Si CCO[Si](OCC)(OCC)O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)C)C(=O)[C@]13C)C5(C)C)C RZRCJWVSFDMUOE-RGZLSWIJSA-N 7-O-(Triethoxysilyl)paclitaxel 1731976 Y 1.01 1.01 1.01 1 8.05020987911462 1 8.05020987911462 7.23216456666667 7.23216456666667 Yes 1.1131120987233 0.81804531244795 C50H69NO16Si CCO[Si](OCC)(OCC)O[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)C[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](O)C(=C2C)C3(C)C)OC(=O)C CTHNEDBXNMAQIV-KJSHSVQTSA-N 2'-O-(Triethoxysilyl)docetaxel 1732202 N, Y 0.795714285714286 0.152857142857143 0.0457142857142857 28 5.21639508928571 28 4.97688858695652 5.49769149345225 5.44816647625826 No 0.913497891197809 -0.47127788930174 C28H27N3O4 ONC(=O)\C=C\c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc4ccccc4)cc1 QZYGGSWWGQVIME-UXZSZYKQSA-N (S,E)-3-(4-(3-(1H-Indol-3-yl)-2-(2-phenylacetamido)propoxy)-phenyl)-N-hydroxyacrylamide 1732707 N, Y 1.01 0.343333333333333 1.01 3 3.29482291666667 3 5.71371875 5.54826004395246 5.54826004395246 Yes 1.02982172874681 0.16545870604754 C17H17FO6 COc1ccc(cc1F)C(=O)c2cc(OC)c(OC)c(OC)c2O JBEYBCKPCQJZCC-UHFFFAOYSA-N (3-Fluoro-4-methoxyphenyl)(2-hydroxy-3,4,5-trimethoxyphenyl)methanone 1732711 Y 0.943333333333333 1.01 0.0766666666666667 15 6.51236458333333 15 6.51236458333333 5.50732426356361 6.30488096158401 No 1.0329084122307 0.207483621749317 C43H67N5O8S CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC[C@H]3CSC(=N3)C[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]4CCCN4C1=O)C(C)(C)C OLXQPAZGLQOODL-IKZWPYSWSA-N Apratoxin S7 1732712 Y 0.951176470588235 1.01 0.0688235294117647 17 5.20805829831933 17 5.20805829831932 5.71305006769867 6.40182548505926 No 0.813527065127598 -1.19376718673994 C45H71N5O8S CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC[C@H]3CSC(=N3)C(C)(C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]4CCCN4C1=O)C(C)(C)C HTKROCJPURXVPK-XQEOLWBSSA-N Apratoxin S8 1732713 Y 0.943333333333333 1.01 0.0766666666666667 15 6.41258333333333 15 6.41258333333334 6.01636301953892 6.74236134212268 No 0.951088648018749 -0.329778008789344 C44H69N5O8S CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CC[C@@H]3CSC(=N3)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]4CCCN4C1=O)C(C)(C)C SHSVXUUTGUMFAP-YUYZBOOHSA-N Apratoxin S9 1733383 N, Y 0.51 0.26 0.51 4 6.8409921875 4 6.67274776785715 4.01863709427542 4.44426174993295 Yes 1.50142996594605 2.22848601792419 C23H20N6O5 COc1ccc(Oc2nc3ccccc3cc2\C=N\NC(=O)Cn4c(C)ncc4[N+](=O)[O-])cc1 YGEZJZFYZRLJBC-BRJLIKDPSA-N (E)-N'-((2-(4-methoxyphenoxy)quinolin-3-yl)methylene)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetohydrazide 1733384 N, Y 0.51 0.51 0.51 4 6.18803459821428 4 6.35326339285715 4.29554135613753 4.17361708573664 Yes 1.52224395826092 2.17964630712051 C22H17FN6O4 Cc1ncc([N+](=O)[O-])n1CC(=O)N\N=C\c2cc3ccccc3nc2Oc4ccc(F)cc4 XRPQDUHGTQIOEO-OPEKNORGSA-N (E)-N'-((2-(4-fluorophenoxy)quinolin-3-yl)methylene)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetohydrazide 1733451 N, Y 0.97875 0.72875 0.885 32 4.51537000558036 32 5.69374553571428 7.69008343192179 8.17519047619048 Yes 8.18333333333333 0.696466406782425 -2.4814449404762 C20H19NO4 COc1ccc(c(OC)c1)c2cccc(n2)c3ccc(OC)c(O)c3 MCFYBNCYMSZQFZ-UHFFFAOYSA-N 5-(6-(2,4-Dimethoxyphenyl)pyridine-2-yl)-2-methoxyphenol 1733452 N, Y 1.01 0.85 0.93 25 5.00210600848385 25 5.38989285714286 6.77292634913244 7.01789547332199 Yes 7.02333333333333 0.768021250477745 -1.62800261617913 C21H21NO5 COc1cccc(c1O)c2cccc(n2)c3cc(OC)c(OC)c(OC)c3 KQBMYUNYMDGESD-UHFFFAOYSA-N 2-Methoxy-5-(6-(3,4,5-trimethoxyphenyl)pyridine-2-yl)phenol 1733720 N, Y 0.51 0.26 0.51 4 6.38552120535714 4 6.35326339285715 3.83189152819898 4.25154675636626 Yes 1.49434164950527 2.10171663649089 C22H17ClN6O4 Cc1ncc([N+](=O)[O-])n1CC(=O)N\N=C\c2cc3ccccc3nc2Oc4ccc(Cl)cc4 ZUENTARNBSSDPX-OPEKNORGSA-N (E)-N'-((2-(4-chlorophenoxy)quinolin-3-yl)methylene)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetohydrazide 1733723 N, Y 0.51 0.51 0.51 4 5.07950071022727 4 5.17043892045455 3.79548198866359 4.22858621009166 Yes 1.22273465966358 0.941852710362886 C24H22N6O5 COc1ccc(Oc2nc3ccc(C)cc3cc2\C=N\NC(=O)Cn4c(C)ncc4[N+](=O)[O-])cc1 ZLGNBZXKRMZDCF-RPPGKUMJSA-N (E)-N'-((2-(4-methoxyphenoxy)-6-methylquinolin-3-yl)methylene)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetohydrazide 1733724 N, Y 0.51 0.51 0.51 4 4.8775 4 5.0163125 5.27127075372404 4.55677208574968 Yes 1.10084779436027 0.45954041425032 C23H19FN6O4 Cc1ccc2nc(Oc3ccc(F)cc3)c(\C=N\NC(=O)Cn4c(C)ncc4[N+](=O)[O-])cc2c1 GDZVJYNOYOCFPD-KBKYJPHKSA-N (E)-N'-((2-(4-fluorophenoxy)-6-methylquinolin-3-yl)methylene)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetohydrazide 1733725 N, Y 0.51 0.26 0.51 4 4.86959517045455 4 5.00050284090909 5.10201311050234 5.29756788767135 Yes 0.943924258629399 -0.29706504676226 C23H19ClN6O4 Cc1ccc2nc(Oc3ccc(Cl)cc3)c(\C=N\NC(=O)Cn4c(C)ncc4[N+](=O)[O-])cc2c1 YDIGTIXLCJHFIX-KBKYJPHKSA-N (E)-N'-((2-(4-chlorophenoxy)-6-methylquinolin-3-yl)methylene)-2-(2-methyl-5-nitro-1H-imidazol-1-yl)acetohydrazide 1734132 N, Y 1.01 0.843333333333333 0.51 6 6.39609375 6 6.39609375 4.26405868581588 4.26405868581588 Yes 1.50000134174424 2.13203506418412 C27H34O11 COC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)C6=CC(=O)OC6O)[C@@]12C XVYDOXSQOXSOED-PDJNUNDDSA-N clauemargine C 1734138 N, Y 0.51 0.676666666666667 0.51 6 8.01564583333333 6 8.01564583333333 3.94559328359793 3.94559328359793 Yes 2.03154386607835 4.0700525497354 C27H36O10 COC(=O)C[C@H](O)[C@@]1(C)[C@@H](CC(=O)[C@]2(C)[C@@H]1[C@@H](O)C[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]234)c5cocc5)C(C)(C)O UYRWGQYFMOVHLU-WKCOVCARSA-N Clauemargine I 1734144 N, Y 1.01 0.843333333333333 0.51 6 6.22184375 6 6.22184375 4.37698386821314 4.37698386821314 Yes 1.4214911311839 1.84485988178686 C26H30O10 CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]3(C)[C@@H]2[C@@H](O)C[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]345)C6=CC(O)OC6=O JIAPMSWYQSGTCN-MRQVAVPUSA-N 21,23-dihydro-23-hydroxy-21-oxozapoterin 1734376 N, Y 0.724285714285714 0.152857142857143 0.295714285714286 7 5.34117487244898 7 5.16044345238096 4.38346240471649 4.76470812745226 Yes 1.08305552288683 0.395735324928697 C24H29N7O2 COc1ccc(OC)c(CN2CCc3nc(ncc3C2)N4CCN(CC4)c5ncccn5)c1 BEHFZIWPLCHJQL-UHFFFAOYSA-N 6-(2,5-dimethoxybenzyl)-2-(4-(pyrimidin-2-yl)piperazin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine 1734380 N, Y 0.676666666666667 0.676666666666667 0.343333333333333 6 5.28291086309524 6 5.10141517857143 4.56441506075782 4.1489633656103 Yes 1.22956380402289 0.952451812961127 C22H22ClN7O Clc1ccc(cc1)C(=O)N2CCc3nc(ncc3C2)N4CCN(CC4)c5ncccn5 PQPTVVNFJSVKJN-UHFFFAOYSA-N (4-Chlorophenyl)(2-(4-(pyrimidin-2-yl)piperazin-1-yl)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)methanone 1734915 N, Y 0.21 0.21 0.21 5 5.0628125 5 5.0628125 6.45295152715105 6.69352527813911 Yes 0.756374599276561 -1.63071277813911 C30H38N4O3 CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C[C@H]3N2C1=O)C(=O)C(c4ccccc4)c5ccccc5 WKLCKKBVYYPZQA-APYQXVPZSA-N N-[(4S,10S,10aS)-3-((S)-Diphenylacetyl)-5-oxo-dodecahydro-3,4b-diaza-benzo[a]azulen-6-yl]-2-methylamino-propionamide 1734923 Y 0.76 1.01 0.176666666666667 12 7.38623586309524 12 7.42794084821429 6.68706831480999 6.83163993347241 Yes 1.08728517904175 0.596300914741883 C54H70N8O8 CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(C[C@H]3N2C1=O)C(=O)C(OCC#CC#CCOC(C(=O)N4CC[C@@H]5C[C@@H]6CCC[C@H](NC(=O)[C@H](C)NC)C(=O)N6[C@@H]5C4)c7ccccc7)c8ccccc8 CNHIJRXXUZNFIO-TXLCXPLDSA-N NA 1734927 N, Y 0.81952380952381 0.676666666666667 0.0576190476190476 21 7.72515625 21 7.72515625000001 4.65288974058761 4.65288974058761 No 1.66029213686555 3.0722665094124 C46H79NO12 CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]5CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)C(=O)NCCOCCO RBABPLGGXQJVGC-QCARXKOYSA-N NA 1734928 N, Y 0.81952380952381 0.248095238095238 0.0576190476190476 21 5.656875 21 5.656875 4.3350275809649 4.3350275809649 No 1.30492249342065 1.3218474190351 C46H80N2O10 CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]5CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)C(=O)NCCCCN OIFAHROCHWVYME-QCARXKOYSA-N NA 1734929 Y 1.01 1.01 0.21 5 8.40953125000001 5 8.40953125000001 5.22412548069915 5.22412548069915 Yes 1.60974909218194 3.18540576930086 C53H91NO15 CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]5CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)C(=O)NCC6COCCOCCOCCOCCO6 QSPJLPACIHQFSF-APDDADHYSA-N NA 1734931 Y 1.01 1.01 0.21 5 6.824875 5 6.824875 5.01310160180529 5.01310160180529 Yes 1.36140767574754 1.81177339819471 C47H77N3O10 CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]5CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)C(=O)NCCc6c[nH]cn6 WSPGMLPXUGJHBW-XNNCJMEZSA-N NA 1736410 Y 0.992758620689655 1.01 1.01 58 7.80845581896552 58 7.80845581896552 6.55938977541165 7.11842664681224 Yes 1.09693563007526 0.690029172153284 C39H56BN3O7 CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3 GAOQGHGKECEBBK-VNRBZUKUSA-N (S)-2-acetamido-N4-(3-(benzyloxy)-2-((benzyloxy)methyl)propyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)succinamide 1736411 N, Y 0.952528735632184 0.929540229885058 0.745632183908046 87 7.65091826151386 87 7.65091826151386 5.49394549375135 5.52008526956603 Yes 1.38601450664101 2.13083299194783 C40H58BN3O7 CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3 OGQMVFMKRZZEEH-JVCXTPEFSA-N (S)-2-acetamido-N4-(4-(benzyloxy)-3-((benzyloxy)methyl)butyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)succinamide 1736412 Y 0.992758620689655 1.01 1.01 58 8.15325 58 8.15325000000001 6.6356128939889 7.27087288396676 Yes 1.12135779707812 0.882377116033251 C41H60BN3O7 CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3 VMVVXXUNBWJIIZ-PTFKGFTKSA-N (S)-2-acetamido-N4-(5-(benzyloxy)-4-((benzyloxy)methyl)pentyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)succinamide 1736413 Y 0.992758620689655 1.01 1.01 58 8.23063562192118 58 8.23063562192119 6.67928550451927 7.35821810502748 Yes 1.11856369360642 0.872417516893708 C40H58BN3O7 CC(C)C[C@H](NC(=O)[C@H](CCC(=O)NCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3 RSKYRPMOCHYBBE-JVCXTPEFSA-N (S)-2-acetamido-N5-(3-(benzyloxy)-2-((benzyloxy)methyl)propyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)pentanediamide 1736414 Y 0.992758620689655 1.01 1.01 58 8.220061863711 58 8.22006186371101 6.15578752805928 7.35821810502748 Yes 1.11712669377042 0.861843758683528 C41H60BN3O7 CC(C)C[C@H](NC(=O)[C@H](CCC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3 CFHYMTUYGRCJAV-PTFKGFTKSA-N (S)-2-acetamido-N5-(4-(benzyloxy)-3-((benzyloxy)methyl)butyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)pentanediamide 1736415 Y 0.992758620689655 1.01 1.01 58 8.23063562192118 58 8.23063562192119 6.67928550451927 7.35821810502748 Yes 1.11856369360642 0.872417516893708 C42H62BN3O7 CC(C)C[C@H](NC(=O)[C@H](CCC(=O)NCCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B3O[C@@H]4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3 PKEANJOUYSERAO-XLKSJSKLSA-N (S)-2-acetamido-N5-(5-(benzyloxy)-4-((benzyloxy)methyl)pentyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)pentanediamide 1736416 N, Y 0.992758620689655 0.992758620689655 1.01 58 8.08741923747948 58 8.08741923747948 6.11211491752892 7.27087288396675 Yes 1.11230375864682 0.816546353512732 C45H58BCl2N3O7 CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)c3cc(Cl)ccc3Cl)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4 QHQFEEVMNRBZGH-NOAHSHBBSA-N (S)-N4-(4-(benzyloxy)-3-((benzyloxy)methyl)butyl)-2-(2,5-dichlorobenzamido)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)succinamide 1736417 Y 0.992758620689655 1.01 1.01 58 8.23063562192118 58 8.23063562192119 6.6356128939889 7.27087288396675 Yes 1.13200103388836 0.959762737954441 C45H60BN3O7 CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)c3ccccc3)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4 VMNWBKJOXQEROK-GAKADHCDSA-N (S)-2-benzamido-N4-(4-(benzyloxy)-3-((benzyloxy)methyl)butyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)succinamide 1736418 Y 0.992758620689655 1.01 1.01 58 8.09799299568966 58 8.09799299568966 6.61944745506157 7.23854200611208 Yes 1.11873261063511 0.859450989577583 C43H58BN5O7 CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)c3cnccn3)B4O[C@@H]5C[C@@H]6C[C@@H](C6(C)C)[C@]5(C)O4 VIWWVEXEYFBYDR-DRCYZRPYSA-N (S)-N4-(4-(benzyloxy)-3-((benzyloxy)methyl)butyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)-2-(pyrazine-2-carboxamido)succinamide 1736419 N, Y 0.992758620689655 0.992758620689655 1.01 58 8.220061863711 58 8.22006186371101 6.01225770167188 7.27087288396675 Yes 1.13054677132884 0.949188979744259 C50H63BN4O7 CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCC(COCc1ccccc1)COCc2ccccc2)NC(=O)c3cccc(n3)c4ccccc4)B5O[C@@H]6C[C@@H]7C[C@@H](C7(C)C)[C@]6(C)O5 BBHXTNUZGBPZBK-UXQMSJBMSA-N (S)-N4-(4-(benzyloxy)-3-((benzyloxy)methyl)butyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)-2-(6-phenylpicolinamido)succinamide 1736420 Y 0.992758620689655 1.01 1.01 58 8.15611549303473 58 8.15611549303474 6.03032502272441 7.35821810502748 Yes 1.1084362241807 0.797897388007258 C22H38BN3O5 CNC(=O)C[C@H](NC(=O)C)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 PJAVIPGUMNKCGD-HRVVITOKSA-N (S)-2-acetamido-N4-methyl-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)succinamide 1736421 N, Y 0.952528735632184 0.941034482758621 0.964022988505747 87 7.71076505441206 87 7.71076505441205 5.40113281010445 5.49751823255459 Yes 1.40259017400821 2.21324682185746 C32H50BN3O6 CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCCCCOCc1ccccc1)NC(=O)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2 ODIWGDQSSAWSIL-GKWCIWIWSA-N (S)-2-acetamido-N4-(4-(benzyloxy)butyl)-N1-((R)-3-methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butyl)succinamide 1736422 Y 0.96 1.01 1.01 20 8.37766830357143 20 8.37766830357143 6.63527179230788 7.2701906806047 Yes 1.15233130348579 1.10747762296673 C29H42BN3O7 CC(C)C[C@H](NC(=O)[C@H](CC(=O)NCC(COCc1ccccc1)COCc2ccccc2)NC(=O)C)B(O)O ORVAWBPOXQNNOV-SVBPBHIXSA-N ((R)-1-((S)-2-acetamido-4-((3-(benzyloxy)-2-((benzyloxy)methyl)propyl)amino)-4-oxobutanamido)-3-methylbutyl)boronic acid 1736491 N, Y 0.26 0.135 0.26 8 5.40779352678571 8 6.40375223214286 4.86225437954154 4.38104275626759 Yes 1.46169589944804 2.02270947587527 C27H24Cl2N6O Cc1nn(c(Cl)c1C2C(=C(N)N(C3=C2C(=O)CC(C)(C)C3)c4cccnc4)C#N)c5ccc(Cl)cc5 KSTOYLWWQRLKKR-UHFFFAOYSA-N 2-Amino-4-(5-chloro-1-(4-chlorophenyl)-3-methyl-1H-pyrazol-4-yl)-7,7-dimethyl-5-oxo-1-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile 1736492 N, Y 0.26 0.26 0.26 8 7.09112165178572 8 7.10085535714286 5.83765002208499 6.77203180603194 Yes 1.04855611440248 0.32882355111092 C27H26ClN5O3 CCOC(=O)C1=C(N)N(C2=C(C1c3c(C)nn(c3Cl)c4ccccc4)C(=O)CCC2)c5cccnc5 RMCDNDMDWYIRLC-UHFFFAOYSA-N Ethyl 2-amino-4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-5-oxo-1-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate 1736493 N, Y 0.26 0.385 0.26 8 4.89439341517857 8 4.94037276785715 5.35442531270478 6.14515350338791 Yes 0.803946193554554 -1.20478073553076 C28H28ClN5O3 CCOC(=O)C1=C(N)N(C2=C(C1c3c(C)nn(c3Cl)c4ccc(C)cc4)C(=O)CCC2)c5cccnc5 WARKQZDFXXXDAW-UHFFFAOYSA-N Ethyl 2-amino-4-(5-chloro-3-methyl-1-p-tolyl-1H-pyrazol-4-yl)-5-oxo-1-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate 1736953 N, Y 0.135 0.76 0.135 8 6.33742857142857 8 6.33742857142857 5.556739769989 5.556739769989 Yes 1.14049403674722 0.78068880143957 C43H68N2O6 COC1=C(C)C(=O)C(=C(C)C1=O)CCCCCCCCCCN2CCCN(CCCCCCCCCCC3=C(C)C(=O)C(=C(C)C3=O)OC)CC2 NBCAFHVEPKOWQG-UHFFFAOYSA-N 6,6'-(10,10'-(1,4-diazepane-1,4-diyl)bis(decane-10,1-diyl))bis(3-methoxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione) 1736954 N, Y 0.135 0.885 0.135 8 5.5124375 8 5.5124375 5.31346385535684 5.31346385535684 Yes 1.03744706843965 0.198973644643157 C43H68N2O4 CC1=C(C)C(=O)C(=C(C)C1=O)CCCCCCCCCCN2CCCN(CCCCCCCCCCC3=C(C)C(=O)C(=C(C)C3=O)C)CC2 HTLNKKBLYMFXBV-UHFFFAOYSA-N 6,6'-(10,10'-(1,4-diazepane-1,4-diyl)bis(decane-10,1-diyl))bis(2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione) 1737908 Y 1.01 1.01 0.0688235294117647 17 5.19914180672269 17 4.9975625 6.97941164925955 7.91183444073966 No 0.63165660725489 -2.91427194073966 C35H48ClN3O10 CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@]1(NC(=O)O4)OC GETPLWWKLNMTQQ-ZQPFADQKSA-N Maytansine Methyl Ether 1737910 N, Y 1.01 0.867142857142857 0.0576190476190476 21 7.02637223639456 21 6.97690625 6.01705540911595 8.13291490312032 No 0.857860475992833 -1.15600865312032 C37H52ClN3O10 CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)C(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@]1(NC(=O)O4)OC FGHHRORLFXLODP-FAWYJQSASA-N Maytanbutine Methyl Ether 1737911 Y 1.01 1.01 0.0725 16 7.16593359375 16 7.135625 6.35789862892727 7.15695745156016 No 0.997019340731793 -0.0213324515601583 C38H54ClN3O10 CCO[C@]12C[C@H](OC(=O)N1)[C@@H](C)[C@@H]3O[C@@]3(C)[C@H](CC(=O)N(C)c4cc(C\C(=C\C=C\[C@H]2OC)\C)cc(OC)c4Cl)OC(=O)[C@H](C)N(C)C(=O)C(C)C BISHVKZDDBAUQN-DSQWIZDKSA-N Maytanbutine Ethyl Ether 1737912 Y 1.01 1.01 0.0725 16 6.46340234375 16 6.43309375 5.04526052872146 5.763625 No 1.11615411307988 0.669468749999998 C37H52ClN3O9S CCCS[C@]12C[C@H](OC(=O)N1)[C@@H](C)[C@@H]3O[C@@]3(C)[C@H](CC(=O)N(C)c4cc(C\C(=C\C=C\[C@H]2OC)\C)cc(OC)c4Cl)OC(=O)[C@H](C)N(C)C(=O)C KZLVCTWMPARCFL-IZLLSSBYSA-N Maytansine 9-n-Propyl Thioether 1737913 N, Y 1.01 0.641578947368421 0.0626315789473684 19 5.61064967105263 19 5.59384375 5.11270286748682 5.18226662242018 No 1.07942029184666 0.411577127579821 C39H56ClN3O9S CCCS[C@]12C[C@H](OC(=O)N1)[C@@H](C)[C@@H]3O[C@@]3(C)[C@H](CC(=O)N(C)c4cc(C\C(=C\C=C\[C@H]2OC)\C)cc(OC)c4Cl)OC(=O)[C@H](C)N(C)C(=O)C(C)C GIQXKYGLJXXXMZ-ZHYURLNGSA-N Maytanbutine 9-Thiopropyl Ether 1737915 Y 1.01 1.01 0.0655555555555555 18 5.59567844742064 18 5.46089732142857 7.531848466856 8.7507375668138 No 0.624049947759651 -3.28984024538523 C35H48ClN3O10 CCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(C\C(=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]4O[C@@]14C)\C)cc(OC)c2Cl BVXGVRDMHBYRCQ-HCWYFPGXSA-N maytanprine 1737916 Y 1.01 1.01 0.0688235294117647 17 6.07664338235294 17 6.03878125 6.10898000126213 6.73958245156016 No 0.896017118775967 -0.70080120156016 C37H52ClN3O10 CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CC(C)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 GEWFLWGDLGSWHE-MTWYKHQPSA-N maytanvaline 1737918 Y 1.01 1.01 0.0725 16 7.30102287946429 16 7.21958482142857 6.75543403824505 6.66708153463404 No 1.082870335982 0.55250328679453 C30H39ClN2O9 CO[C@@H]1\C=C\C=C(/C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C)[C@]3(C)O[C@H]3[C@H](C)[C@@H]4C[C@@]1(O)NC(=O)O4 MQYZCKOGTWYJAZ-SRJPUCLNSA-N maytanacine 1739476 Y 0.676666666666667 1.01 0.343333333333333 3 6.2698068452381 3 6.52652589285715 2.97823352953941 2.97823352953941 Yes 2.19140837282377 3.54829236331774 C21H24N8O5 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCCC(=O)O)C(=O)O)cnc2n1 BEEXXHBYJPWAHE-UHFFFAOYSA-N 2-(4-((2,4-diaminopteridin-6-yl)methylamino)benzamido)heptanedioic acid 1739481 Y 0.676666666666667 1.01 0.343333333333333 3 5.43351041666667 3 5.17015625 2.76929669277661 2.76929669277661 Yes 1.86695642380455 2.40085955722339 C21H24N8O5 Nc1nc(N)c2nc(CNc3ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1 GTYJQGQAUIGYAJ-AWEZNQCLSA-N (S)-2-(3-(4-((2,4-diaminopteridin-6-yl)methylamino)phenyl)propanamido)pentanedioic acid 1739486 Y 1.01 1.01 0.51 2 6.15216964285715 2 6.15216964285715 3.37524739398018 3.37524739398018 Yes 1.82273146964861 2.77692224887697 C21H24N8O5 CCN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O POZRJDDKFDDOQR-AWEZNQCLSA-N (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(ethyl)amino)benzamido)pentanedioic acid 1739487 Y 0.676666666666667 1.01 0.343333333333333 3 6.97165625 3 6.97165625 3.77111708055333 3.77111708055333 Yes 1.84869790597354 3.20053916944667 C26H26N8O5 Nc1nc(N)c2nc(CN(Cc3ccccc3)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2n1 HHRVTDVYPYRHNQ-IBGZPJMESA-N (S)-2-(4-(benzyl((2,4-diaminopteridin-6-yl)methyl)amino)benzamido)pentanedioic acid 1739488 Y 0.676666666666667 1.01 0.343333333333333 3 7.826375 3 7.826375 4.81095090003595 4.81095090003595 Yes 1.62678338703093 3.01542409996405 C25H24N8O5 Nc1nc(N)c2nc(CN(c3ccccc3)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2n1 BZDYYYMBWZLBHO-SFHVURJKSA-N (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(phenyl)amino)benzamido)pentanedioic acid 1746641 Y 0.343333333333333 1.01 0.343333333333333 3 6.66339583333334 3 6.55391964285715 6.75688264042726 6.75688264042726 Yes 0.96996203599042 -0.202962997570109 C32H48O8 CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)[C@H]1C(C)(O)C(=O)\C=C\C(C)(C)O PKTPBFBNOBGLCY-MZRCPWCYSA-N 2beta,3alpha,16alpha,20,25-tetrahydroxycucurbita-5,23(E)-diene-11,22-dione-16-acetate 1746900 Y 1.01 1.01 1.01 5 6.57578125 5 6.57578125 3.58482290680391 3.58482290680391 Yes 5.0975 1.83433921868757 2.99095834319609 C47H54O10 C[C@@]1(CO[C@@]2(C1)OC(=O)[C@@H]([C@H]2O)[C@@H]3CC[C@]45C[C@]34C=C[C@@H]6[C@@]7(C)CC=C8C[C@H](OC[C@]8(C)[C@@H]7CC(=O)[C@@]56C)c9ccccc9)OC(=O)C[C@@H](O)c%10ccc(O)cc%10 RFQHTJUTEVSXAZ-CXADFGQHSA-N Dichapetalin V 1746922 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 4.87325 3 5.13196875 4.2678419651146 3.72408595823042 Yes 1.37804787740146 1.40788279176958 C29H30N2O5 COc1ccc(cc1)C2=Cc3ccc(OC)cc3C(=O)N2c4ccc(OCCN5CCOCC5)cc4 IWIHPPCQQXIDMA-UHFFFAOYSA-N 7-Methoxy-3-(4-methoxyphenyl)-2-(4-(2-morpholinoethoxy)phenyl)isoquinolin-1(2H)-one 1747353 N, Y 0.0617241379310345 0.0272413793103448 0.0444827586206897 58 5.15191221136084 58 5.87615909863946 2.757619494329 2.757619494329 No 2.13088104095713 3.11853960431046 C17H16ClN5O2 Cc1ccc(cc1)C2=Nc3ccc(Cl)cc3C(=O)N2NC(=O)CNN CTHDKOJLPURGDJ-UHFFFAOYSA-N N-(6-Chloro-4-oxo-2-p-tolylquinazolin-3(4H)-yl)-2-hydrazinylacetamide 1747693 N, Y 0.943333333333333 0.41 0.21 15 5.14605791666667 15 5.1572 4.90879893415355 4.58717447244917 Yes 1.12426506359731 0.570025527550831 C17H14N2O4S ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)n2ccc3ccccc23 IKMBILRCONHQHD-CMDGGOBGSA-N (E)-3-(3-(1H-Indol-1-ylsulfonyl)phenyl)-N-hydroxyacrylamide 1747700 N, Y 0.943333333333333 0.41 0.21 15 5.3656625 15 5.42777678571428 4.80959961065335 4.71662500141793 Yes 1.15077556178042 0.711151784296354 C16H15N3O4S ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)N2CCc3cccnc23 VLQWUKUCJMGJLI-VOTSOKGWSA-N (E)-3-(3-(2,3-Dihydro-1H-pyrrolo[2,3-b]pyridin-1-ylsulfonyl)-phenyl)-N-hydroxyacrylamide 1747744 Y 0.51 1.01 0.26 4 5.77699107142858 4 5.77699107142858 5.13017671652464 5.13017671652464 Yes 6.19 1.12608032639899 0.64681435490394 C27H34O17 CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(=O)C)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)\C=C\c3ccc(O)c(O)c3)[C@H](OC(=O)C)[C@@H](O)[C@@H]1O GPRGICKQIUUCOG-DCSFWXSNSA-N 3-O-feruloyl-1,2,6,-O-triacetyl sucrose 1747819 N, Y 0.81 0.81 0.61 5 5.40228125 5 5.40228125 4.89524285528581 4.89524285528581 Yes 1.10357778147139 0.507038394714189 C25H25FN8O2 CN(C)CCn1cnnc1c2cc(Oc3ccc(NC(=O)N\N=C\c4ccccc4)cc3F)ccn2 VUZGCTWESWLKJB-LQKURTRISA-N (E)-2-benzylidene-N-(4-(2-(4-(2-(dimethylamino)ethyl)-4H-1,2,4-triazol-3-yl)pyridin-4-yloxy)-3-fluorophenyl)hydrazinecarboxamide 1747820 N, Y 0.676666666666667 0.176666666666667 0.51 6 5.4058109375 6 5.67496640625 4.58603497736887 4.58603497736887 Yes 1.23744507712104 1.08893142888113 C25H24ClFN8O2 CN(C)CCn1cnnc1c2cc(Oc3ccc(NC(=O)N\N=C\c4ccc(Cl)cc4)cc3F)ccn2 JFZSKKWSBXCPGI-WKULSOCRSA-N (E)-2-(4-chlorobenzylidene)-N-(4-(2-(4-(2-(dimethylamino)ethyl)-4H-1,2,4-triazol-3-yl)pyridin-4-yloxy)-3-fluorophenyl)hydrazinecarboxamide 1747822 N, Y 0.676666666666667 0.51 0.676666666666667 6 5.08346458333333 6 5.10786875 5.34816041432273 5.34816041432273 Yes 0.955070221214904 -0.240291664322729 C25H24F2N8O2 CN(C)CCn1cnnc1c2cc(Oc3ccc(NC(=O)N\N=C\c4ccc(F)cc4)cc3F)ccn2 ASBJBQZTHWZUNT-WKULSOCRSA-N (E)-N-(4-(2-(4-(2-(Dimethylamino)ethyl)-4H-1,2,4-triazol-3-yl)pyridin-4-yloxy)-3-fluorophenyl)-2-(4-fluorobenzylidene)hydrazinecarboxamide 1747823 N, Y 0.373636363636364 0.464545454545455 0.373636363636364 11 5.24352177169422 11 5.40181966540404 5.55299470134694 5.7342544601944 Yes 0.942026501073848 -0.332434794790361 C25H23F3N8O2 CN(C)CCn1cnnc1c2cc(Oc3ccc(NC(=O)N\N=C\c4ccc(F)cc4F)cc3F)ccn2 QNNAMPWNPKHROX-AMVVHIIESA-N (E)-2-(2,4-difluorobenzylidene)-N-(4-(2-(4-(2-(dimethylamino)ethyl)-4H-1,2,4-triazol-3-yl)pyridin-4-yloxy)-3-fluorophenyl)hydrazinecarboxamide 1747827 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 6 4.90112864583333 6 5.28698984375 5.01909334822577 5.01909334822577 Yes 1.05337547579563 0.26789649552423 C25H23Cl2FN8O2 CN(C)CCn1cnnc1c2cc(Oc3ccc(NC(=O)N\N=C\c4c(Cl)cccc4Cl)cc3F)ccn2 PBWANJSBMWSJFA-AMVVHIIESA-N (E)-2-(2,6-dichlorobenzylidene)-N-(4-(2-(4-(2-(dimethylamino)ethyl)-4H-1,2,4-triazol-3-yl)pyridin-4-yloxy)-3-fluorophenyl)hydrazinecarboxamide 1747831 N, Y 1.01 0.676666666666667 0.676666666666667 6 5.17923211805556 6 5.26631015625 5.10065868860908 5.10065868860908 Yes 1.03247648544116 0.165651467640919 C25H24FN9O5 CN(C)CCn1cnnc1c2cc(Oc3ccc(NC(=O)N\N=C\c4ccccc4O[N+](=O)[O-])cc3F)ccn2 AGCAIFFALBJUIZ-RWPZCVJISA-N (E)-2-((2-(4-(2-(4-(2-(dimethylamino)ethyl)-4H-1,2,4-triazol-3-yl)pyridin-4-yloxy)-3-fluorophenylcarbamoyl)hydrazono)methyl)phenyl nitrate 1747834 N, Y 0.81 0.61 0.61 5 5.50702083333333 5 5.53278472222222 4.44762404477387 4.44762404477387 Yes 1.24398660195289 1.08516067744835 C25H25FN8O4 CN(C)CCn1cnnc1c2cc(Oc3ccc(NC(=O)N\N=C\c4ccc(O)cc4O)cc3F)ccn2 GBBGXHSEQRXIMO-CCVNUDIWSA-N (E)-2-(2,4-Dihydroxybenzylidene)-N-(4-(2-(4-(2-(dimethylamino)ethyl)-4H-1,2,4-triazol-3-yl)pyridin-4-yloxy)-3-fluorophenyl)hydrazinecarboxamide 1747835 N, Y 0.81 0.81 0.61 5 5.51254166666667 5 5.54198611111111 5.18880652780392 5.18880652780392 Yes 1.06806566816756 0.35317958330719 C25H25FN8O4 CN(C)CCn1cnnc1c2cc(Oc3ccc(NC(=O)N\N=C\c4ccc(O)c(O)c4)cc3F)ccn2 WBZKOJIEISINTI-CCVNUDIWSA-N (E)-2-(3,4-Dihydroxybenzylidene)-N-(4-(2-(4-(2-(dimethylamino)ethyl)-4H-1,2,4-triazol-3-yl)pyridin-4-yloxy)-3-fluorophenyl)hydrazinecarboxamide 1748699 N, Y 0.581428571428571 0.152857142857143 0.867142857142857 7 4.40138392857143 7 5.292109375 4.84415605738181 4.84415605738181 Yes 4.9525 1.09247293281057 0.44795331761819 C28H30N2O8 COc1ccc(\C=C\C(=O)Nc2cc(cc(OC)c2OC)C(=O)c3cc(OC)c(OC)c(OC)c3)cc1N BHZZLRNMJIOJJN-CSKARUKUSA-N (E)-3-(3-amino-4-methoxyphenyl)-N-(2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl)acrylamide 1748702 N, Y 0.581428571428571 0.867142857142857 0.867142857142857 7 5.5220625 7 5.5220625 5.31866910755993 5.31866910755993 Yes 5.5325 1.03824140745116 0.20339339244007 C28H26F3NO7 COc1cc(cc(NC(=O)\C=C\c2ccc(cc2)C(F)(F)F)c1OC)C(=O)c3cc(OC)c(OC)c(OC)c3 FGFAWQRJEPEKJH-DHZHZOJOSA-N (E)-N-(2,3-dimethoxy-5-(3,4,5-trimethoxybenzoyl)phenyl)-3-(4-(trifluoromethyl)phenyl)acrylamide 1748871 N, Y 0.715882352941177 0.598235294117647 0.0982352941176471 34 4.73954677871149 34 5.17834190705128 6.40263083378803 7.51034716128159 Yes 0.68949434637954 -2.33200525423031 C21H21NO3 COc1ccccc1NC(=C2C(=O)CC(CC2=O)c3ccccc3)C VBDYUYVCODLQFF-STZFKDTASA-N 2-(1-((2-Methoxyphenyl)amino)ethylidene)-5-phenylcyclohexane-1,3-dione 1748910 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 4.90476964285714 3 5.03987053571428 4.10327564083099 4.10327564083099 Yes 1.22825541758964 0.93659489488329 C24H46N4O3 CCCCCCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1 HIBXIGSPPLTEGC-HJOGWXRNSA-N (2S,3S,4S)-4-amino-2-(((1-hexadecyl-1H-1,2,3-triazol-4-yl)methoxy)methyl)tetrahydrofuran-3-ol 1748918 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.03987053571428 3 5.03987053571428 3.81086780253455 3.81086780253455 Yes 1.32249944024884 1.22900273317973 C24H46N4O3 CCCCCCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@H]2O)nn1 HIBXIGSPPLTEGC-KMDXXIMOSA-N (2S,3R,4S)-4-Amino-2-(((1-hexadecyl-1H-1,2,3-triazol-4-yl)methoxy)methyl)tetrahydrofuran-3-ol 1748919 N, Y 0.965555555555556 0.0544444444444445 0.0322222222222222 45 4.87020376984127 45 5.42542857142857 6.19796269351049 6.19796269351049 No 0.87535676474936 -0.77253412208192 C26H50N4O3 CCCCCCCCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@H]2O)nn1 HZUHGEHOIUWCKU-KKUQBAQOSA-N (2S,3R,4S)-4-Amino-2-(((1-octadecyl-1H-1,2,3-triazol-4-yl)methoxy)methyl)tetrahydrofuran-3-ol 1748942 N, Y 0.373636363636364 0.191818181818182 0.191818181818182 11 4.91953238636364 11 4.99037526041667 6.37445081467489 6.4986022819415 Yes 6.68666666666667 0.767915167586738 -1.50822702152483 C35H36FN5O6 COc1cc2c(Oc3ccc(NC(=O)C4=C(C)N(C)N(C4=O)c5ccccc5)cc3F)ccnc2cc1OCCCN6CCOCC6 AXFCKENUDNTMRB-UHFFFAOYSA-N N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide 1749265 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.06647916666667 3 5.261 5.01071220097008 5.39124726836414 Yes 0.975840976701545 -0.13024726836414 C27H32N4O4 CC(C)(C)c1cccc(c1)c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)C#N)cc2 WJVCBJIKKKVWJS-GOTSBHOMSA-N (S)-(3'-tert-butyl-[1,1'-biphenyl]-4-yl)methyl 2-(((S)-3-amino-1-cyano-3-oxopropyl)carbamoyl)-pyrrolidine-1-carboxylate 1749545 N, Y 1.01 0.51 0.76 4 7.23530505952381 4 5.96276785714286 6.28858703097035 6.28858703097035 Yes 7.21333333333333 0.948188810582905 -0.32581917382749 C28H41N3O6 CCOC(=O)\C(=C\[C@@H](NC(=O)[C@@H](NC(=O)\C(=C\c1cccc(OC)c1)\NC(=O)C)C(C)(C)C)C(C)C)\C JBWSKCZJOQFAKZ-SRQZSANQSA-N (S,E)-ethyl 4-((S)-2-((Z)-2-acetamido-3-(3-methoxyphenyl)acrylamido)-3,3-dimethylbutanamido)-2,5-dimethylhex-2-enoate 1749546 Y 1.01 1.01 0.76 4 7.62679575892857 4 6.67783482142857 5.04509237889416 5.04509237889416 Yes 6.57024771999759 1.32362984062787 1.63274244253441 C28H41N3O6 CCOC(=O)\C(=C\[C@@H](NC(=O)[C@@H](NC(=O)\C(=C\c1ccc(OC)cc1)\NC(=O)C)C(C)(C)C)C(C)C)\C QYZHNOXYULVZHW-GEVKNGCZSA-N (S,E)-ethyl 4-((S)-2-((Z)-2-acetamido-3-(4-methoxyphenyl)acrylamido)-3,3-dimethylbutanamido)-2,5-dimethylhex-2-enoate 1749561 Y 1.01 1.01 0.76 4 5.88565379464286 4 5.60379910714286 5.06772807207337 5.06772807207337 Yes 6.57024771999759 1.10578133385325 0.53607103506949 C29H43N3O6 CCOC(=O)\C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)\C(=C\c1cccc(OC)c1)\NC(=O)C)C(C)(C)C)\C GNUALZHLZKAQPG-OSYDJHLFSA-N (S,E)-ethyl 4-((S)-2-((Z)-2-acetamido-3-(3-methoxyphenyl)acrylamido)-N,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoate 1749562 N, Y 1.01 0.51 0.76 4 5.67710290178572 4 5.60379910714286 5.05580939921574 5.05580939921574 Yes 7.84333333333333 1.10838812634276 0.547989707927121 C29H43N3O6 CCOC(=O)\C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)\C(=C\c1ccc(OC)cc1)\NC(=O)C)C(C)(C)C)\C LDIBULHCPKCOSD-YLCUBRJMSA-N (S,E)-ethyl 4-((S)-2-((Z)-2-acetamido-3-(4-methoxyphenyl)acrylamido)-N,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoate 1749579 Y 0.676666666666667 1.01 0.676666666666667 3 5.40742341269841 3 4.9274875 5.47286614781223 5.39769372124248 Yes 0.912887569112713 -0.47020622124248 C24H26N4O5 COc1cccc(c1)c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)C#N)cc2 JTNSFRGUVKDSGF-FPOVZHCZSA-N (S)-(3'-methoxy-[1,1'-biphenyl]-4-yl)methyl 2-(((S)-3-amino-1-cyano-3-oxopropyl)carbamoyl)-pyrrolidine-1-carboxylate 1749603 N, Y 1.01 0.81 0.81 5 5.548390625 5 5.548390625 5.21533717371854 5.21533717371854 Yes 4.95 1.06386038719794 0.33305345128146 C27H24N2O9 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)c4cnc(C)cn4)c5cc6OCOc6cc25 XSPZJFIILURDGF-VZYCYIEDSA-N 4-O-(5-methylpyrazine-2-carbonyl)-4'-demethylepipodophyllotoxin 1749605 N, Y 1.01 0.343333333333333 0.676666666666667 6 4.89347916666667 6 5.01375 5.57480039864755 5.57480039864755 Yes 5.34 0.899359553970101 -0.56105039864755 C34H27ClFNO10 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](OC(=O)C4=CN(C5CC5)c6cc(Cl)c(F)cc6C4=O)c7cc8OCOc8cc27 RMMATEGVXZZOSD-ZBQHPAGASA-N 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylicacid(4R,5S,9R,10aR)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-ylester 1749607 N, Y 1.01 0.21 0.81 5 6.407875 5 6.407875 5.21703553868127 5.21703553868127 Yes 4.97333333333333 1.22825979476071 1.19083946131873 C26H23N3O8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4cnccn4)c5cc6OCOc6cc25 QRWVLNYQOLFLRK-RNAPXVLBSA-N 4-N-(2-pyrazinecarbonyl)amino-4'-demethylepipodophyllotoxin 1749608 N, Y 1.01 0.21 0.81 5 5.74486458333333 5 5.74486458333333 4.76041352467734 4.76041352467734 Yes 4.89666666666667 1.20679948360636 0.98445105865599 C27H25N3O8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4cnc(C)cn4)c5cc6OCOc6cc25 ILQULDLODIJBCF-CPUMGYLUSA-N 4-N-(5-methylpyrazine-2-carbonyl)amino-4'-demethylepipodophyllotoxin 1749609 N, Y 1.01 0.41 0.81 5 7.79779464285715 5 7.79779464285715 4.29634710233919 4.29634710233919 Yes 5.42333333333333 1.8149824623368 3.50144754051796 C30H29N5O10 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)Cn4cnc5N(C)C(=O)N(C)C(=O)c45)c6cc7OCOc7cc26 DRKPNVGLTNLCHT-CPUMGYLUSA-N 4-N-(theophylline-7-acetyl)amino-4'-demethylepipodophyllotoxin 1749610 N, Y 1.01 0.41 0.81 5 5.81329464285715 5 5.81329464285715 4.33037976077099 4.33037976077099 Yes 4.56 1.34244453466181 1.48291488208616 C28H25NO11 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4cc(O)c(O)c(O)c4)c5cc6OCOc6cc25 PRQVEKFDZDCBMA-XKXDIVCFSA-N 4-N-(3,4,5-trihydroxybenzoyl)amino-4'-demethylepipodophyllotoxin 1752694 N, Y 0.464545454545455 0.646363636363636 0.100909090909091 11 6.70617500000001 11 6.70617500000001 4.96597974987609 4.96597974987609 Yes 1.35042334801453 1.74019525012392 C44H58N4O12S CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1.OS(=O)(=O)O VSMLZADJIZSDKN-FQXVZSFASA-N Deacetylvinblastine sulfate 1756822 N, Y 0.51 0.51 0.51 2 6.22491517857143 2 6.22491517857143 4.97635409457742 4.97635409457742 Yes 1.25089876248045 1.24856108399401 C38H42N4 CCc1cccc2c(NCCCCCCCCNc3c4ccccc4nc5c(CC)cccc35)c6ccccc6nc12 RHTXEWNIWUPTLH-UHFFFAOYSA-N N1,N8-bis(4-ethylacridin-9-yl)octane-1,8-diamine 1756825 N, Y 0.51 0.51 0.51 2 6.91974553571428 2 6.91974553571428 4.02090165710883 4.02090165710883 Yes 1.72094373993962 2.89884387860545 C36H38N4O2 COc1cccc2c(NCCCCCCCCNc3c4ccccc4nc5c(OC)cccc35)c6ccccc6nc12 OEBWTKDJTNTSEZ-UHFFFAOYSA-N N1,N8-bis(4-methoxyacridin-9-yl)octane-1,8-diamine 1756826 Y 0.51 1.01 0.51 2 7.35228571428571 2 7.35228571428571 4.37980781847096 4.37980781847096 Yes 1.67867769980201 2.97247789581475 C38H42N4O4 COc1ccc2c(NCCCCCCCCNc3c4ccc(OC)cc4nc5c(OC)cccc35)c6cccc(OC)c6nc2c1 ZJROZYNOKFRVAP-UHFFFAOYSA-N N1,N8-bis(3,5-dimethoxyacridin-9-yl)octane-1,8-diamine 1756827 N, Y 0.51 0.51 0.51 2 5.22187723214286 2 5.22187723214286 5.42733689414323 5.42733689414323 Yes 0.962143558432482 -0.205459662000369 C36H36Cl2N4O2 COc1ccc2c(NCCCCCCCCNc3c4ccc(OC)cc4nc5ccc(Cl)cc35)c6cc(Cl)ccc6nc2c1 UGXUTRRRMCSNJZ-UHFFFAOYSA-N N1,N8-bis(7-chloro-3-methoxyacridin-9-yl)octane-1,8-diamine 1756836 N, Y 0.51 0.51 0.51 2 5.17343973214286 2 5.17343973214286 3.92185560853181 3.92185560853181 Yes 1.31913059748765 1.25158412361105 C36H39ClN4S2 Cl.CSc1ccc2c(NCCCCCCCCNc3c4ccccc4nc5cc(SC)ccc35)c6ccccc6nc2c1 NTGXXFFVGSZZLS-UHFFFAOYSA-N N1,N8-bis(3-(methylthio)acridin-9-yl)octane-1,8-diamine dihydrochloride 1756999 N, Y 0.555454545454546 0.555454545454546 0.464545454545455 11 4.79498924512987 11 6.33978071853742 5.34817974457862 5.32068844910788 Yes 1.19153391129308 1.01909226942954 C19H18N2O3 COc1ccc(NC(=O)\C=C\c2c[nH]c3ccccc23)c(OC)c1 LUSLABSJEOXZNK-JXMROGBWSA-N (E)-N-(2,4-Dimethoxyphenyl)-3-(1H-indol-3-yl)acrylamide 1757000 N, Y 0.555454545454546 0.555454545454546 0.464545454545455 11 4.48367627164502 11 5.85057461734694 5.20191512057896 5.2724225066386 Yes 1.10965587639844 0.578152110708339 C19H18N2O3 COc1ccc(OC)c(NC(=O)\C=C\c2c[nH]c3ccccc23)c1 CCBQNWLUURATKJ-JXMROGBWSA-N (E)-N-(2,5-Dimethoxyphenyl)-3-(1H-indol-3-yl)acrylamide 1757001 N, Y 0.555454545454546 0.737272727272727 0.464545454545455 11 4.9560450487013 11 6.50043537414966 5.26416058805888 5.55300439521454 Yes 1.17061592455277 0.947430978935116 C19H18N2O3 COc1ccc(NC(=O)\C=C\c2c[nH]c3ccccc23)cc1OC JOMUXAMZPYELSV-JXMROGBWSA-N (E)-N-(3,4-Dimethoxyphenyl)-3-(1H-indol-3-yl)acrylamide 1757002 N, Y 0.555454545454546 0.282727272727273 0.464545454545455 11 4.7509362012987 11 6.23470778061225 4.54328412315028 5.63975260250462 Yes 1.10549313419234 0.594955178107627 C19H18N2O3 COc1cc(NC(=O)\C=C\c2c[nH]c3ccccc23)cc(OC)c1 MAQHFQFODPSERX-BQYQJAHWSA-N (E)-N-(3,5-Dimethoxyphenyl)-3-(1H-indol-3-yl)acrylamide 1757004 N, Y 0.555454545454546 0.191818181818182 0.464545454545455 11 4.50293039772727 11 5.93317633928571 3.94995654922011 5.04594806825391 Yes 1.17582984585468 0.887228271031801 C20H20N2O4 COc1cc(OC)c(NC(=O)\C=C\c2c[nH]c3ccccc23)c(OC)c1 COAOKLWYRHCWCJ-CMDGGOBGSA-N (E)-3-(1H-Indol-3-yl)-N-(2,4,6-trimethoxyphenyl)acrylamide 1757005 N, Y 0.555454545454546 0.737272727272727 0.464545454545455 11 5.07689281204906 11 6.43896282596371 5.35105510939004 5.6060680623148 Yes 1.14857021969601 0.832894763648914 C19H18N2O3 COc1cc(CNC(=O)\C=C\c2c[nH]c3ccccc23)ccc1O CFGOAKGIBLDSQE-VQHVLOKHSA-N (E)-N-(4-Hydroxy-3-methoxybenzyl)-3-(1H-indol-3-yl)acrylamide 1757006 N, Y 0.555454545454546 0.373636363636364 0.282727272727273 11 4.72091707251082 11 6.27572682823129 4.7558136290305 4.58134615765634 Yes 1.36984340677757 1.69438067057495 C20H20N2O3 COc1cccc(CNC(=O)\C=C\c2c[nH]c3ccccc23)c1OC VDWUDPBYRGRZBQ-ZHACJKMWSA-N (E)-N-(2,3-Dimethoxybenzyl)-3-(1H-indol-3-yl)acrylamide 1757007 N, Y 0.555454545454546 0.919090909090909 0.464545454545455 11 4.72091707251082 11 6.27572682823129 5.22141469517466 5.60627667330527 Yes 1.11941083074149 0.669450154926022 C20H20N2O3 COc1ccc(CNC(=O)\C=C\c2c[nH]c3ccccc23)c(OC)c1 GYZUMZXKAKYVTO-CSKARUKUSA-N (E)-N-(2,4-Dimethoxybenzyl)-3-(1H-indol-3-yl)acrylamide 1757008 N, Y 0.555454545454546 0.282727272727273 0.282727272727273 11 4.71621726190476 11 6.26834141156463 4.77100740427666 4.58134615765634 Yes 1.36823134420633 1.68699525390829 C20H20N2O3 COc1ccc(OC)c(CNC(=O)\C=C\c2c[nH]c3ccccc23)c1 VAERCMXGEZPFQA-JXMROGBWSA-N (E)-N-(2,5-Dimethoxybenzyl)-3-(1H-indol-3-yl)acrylamide 1757485 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 5.48619642857143 3 5.48619642857143 4.94185843133857 4.94185843133857 Yes 1.11014844006477 0.54433799723286 C37H32BrN3O6 COc1ccc(cc1)C2CC(CC(O2)c3ccc(Br)cc3)n4cc(COC5=C(Oc6ccccc6C5=O)c7ccc(OC)cc7)nn4 PVUZOUVIYBRNQX-UHFFFAOYSA-N 3-((1-(2-(4-bromophenyl)-6-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-4-yl)methoxy)-2-(4-methoxyphenyl)-4H-chromen-4-one 1757745 N, Y 0.843333333333333 0.51 0.676666666666667 6 4.417859375 6 5.0224453125 4.53481599946896 4.8018781207149 Yes 1.04593352564148 0.2205671917851 C21H21ClN4O Cl.COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)cc1 CRNLFOMLUQRZMF-UHFFFAOYSA-N 7-benzyl-N-(4-methoxyphenyl)-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine hydrochloride 1757746 N, Y 0.843333333333333 0.676666666666667 0.676666666666667 6 5.03446354166666 6 5.7640703125 4.19600158774887 4.08895308186078 Yes 1.4096689781231 1.67511723063922 C21H21ClN4 Cl.CN(c1ccccc1)c2nc(C)nc3c(Cc4ccccc4)c[nH]c23 OUVLUMPFWIQZSI-UHFFFAOYSA-N 7-benzyl-N,2-dimethyl-N-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine hydrochloride 1757748 N, Y 0.76 0.76 0.76 4 5.85860625 4 5.85860625 5.09954921127718 5.09954921127718 Yes 1.14884787013021 0.759057038722817 C15H17ClN4O Cl.COc1ccc(cc1)N(C)c2nc(C)nc3cc[nH]c23 NMFPGPPYEDLRJA-UHFFFAOYSA-N N-(4-methoxyphenyl)-N,2-dimethyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine hydrochloride 1758299 N, Y 0.76 0.51 1.01 4 6.77093956556503 4 6.77093956556503 4.89815928492316 4.89815928492316 Yes 4.9075 1.38234368702676 1.87278028064187 C15H9F6N9O NC1=NC(=CC(=O)N1Cc2cn(nn2)c3n[nH]c4nc(ccc34)C(F)(F)F)C(F)(F)F HIKJHNMFXQLPDM-UHFFFAOYSA-N 2-amino-6-(trifluoromethyl)-3-((1-(6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrimidin-4(3H)-one 1758308 N, Y 0.26 0.0933333333333333 0.26 12 7.97917410714286 12 7.97917410714286 4.44013453482305 4.44013453482305 Yes 4.29 1.79705683342787 3.53903957231981 C17H13F6N9O CCn1nc(c2ccc(nc12)C(F)(F)F)n3cc(COc4cc(nc(N)n4)C(F)(F)F)nn3 FHUISBSQTNXTHH-UHFFFAOYSA-N 4-((1-(1-ethyl-6-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-1,2,3-triazol-4-yl)methoxy)-6-(trifluoromethyl)pyrimidin-2-amine 1758467 N, Y 0.539411764705882 0.892352941176471 0.127647058823529 17 7.21895456932773 17 7.34966577380952 4.66662856823512 4.66662856823512 Yes 1.57494123784296 2.6830372055744 C24H34N2O5 C[C@]12CC[C@H]3[C@@H](CCc4cc(OCCN5CCOCC5)c(cc34)[N+](=O)[O-])[C@@H]1CC[C@@H]2O VFIZQJRUXOHSDI-JFDOVZFRSA-N (8R,9S,13S,14S,17S)-13-Methyl-3-(2-morpholinoethoxy)-2-nitro-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol 1758471 N, Y 0.367142857142857 0.438571428571429 0.152857142857143 14 5.40919586800145 14 5.40919586800145 4.32692934015491 4.17557873127869 Yes 1.29543620564065 1.23361713672276 C16H21BN2O4 CC(C)C[C@H](NC(=O)CN1C=Cc2ccccc2C1=O)B(O)O BHKPXJXKNJTTJH-AWEZNQCLSA-N R-1-[(1-Oxo-1H-isoquinol in-2-yl)acetamido]-3-methylbutylboronic acid 1758473 N, Y 0.565555555555556 0.454444444444444 0.232222222222222 9 5.1780114683023 9 5.1780114683023 3.70779374601287 3.3123610807328 Yes 1.56323883239105 1.8656503875695 C18H25BN2O6 COc1cc2C=CN(CC(=O)N[C@@H](CC(C)C)B(O)O)C(=O)c2cc1OC DPFSONCYFKEIFY-INIZCTEOSA-N R-1-[(6,7-Dimethoxy-1-oxo-1H-isoquinolin-2-yl)acetamido]-3-methylbutylboronic acid 1758474 N, Y 0.367142857142857 0.152857142857143 0.152857142857143 14 5.64520499609816 14 5.64520499609816 4.27815717363692 4.0639340706034 Yes 1.38909856755131 1.58127092549476 C19H27BN2O6 COc1cc2C=CN(CCC(=O)N[C@@H](CC(C)C)B(O)O)C(=O)c2cc1OC QENHYISPYZEJBW-KRWDZBQOSA-N R-1-[3-(6,7-Dimethoxy-1-oxo-1H-isoquinolin-2-yl)propanamido]-3-methylbutylboronic acid 1758476 N, Y 0.528918918918919 0.26945945945946 0.696486486486487 185 4.66366797982912 185 5.15739834794802 4.57994215471336 4.48403734100699 Yes 1.150168465544 0.673361006941035 C17H22BBrN2O4 CC(C)C[C@H](NC(=O)CCN1C=Cc2ccc(Br)cc2C1=O)B(O)O WREIZYPEAUQVDU-HNNXBMFYSA-N R-1-[3-(7-Bromo-1-oxo-1H-isoquinolin-2-yl)propanamido]-3-methylbutylboronic acid 1758901 N, Y 1.01 0.343333333333333 0.51 6 6.357375 6 6.357375 7.23162221270578 7.23162221270578 Yes 0.879107731710632 -0.87424721270578 C53H58N2O15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6ccc7ccccc7n6)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8)C(=C([C@@H](O)C3=O)C5(C)C)C AMGIRXXOQCNYNX-ZIIQLYOCSA-N NA 1758902 Y 1.01 1.01 0.51 6 7.5184375 6 7.5184375 6.78927204363752 6.78927204363752 Yes 1.10739965222719 0.72916545636248 C53H58N2O15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6cnc7ccccc7c6)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8)C(=C([C@@H](O)C3=O)C5(C)C)C FGQMTYUADPJCOO-ZIIQLYOCSA-N NA 1758903 N, Y 1.01 0.51 0.51 6 7.5184375 6 7.5184375 6.81253045687556 6.81253045687556 Yes 1.10361891922435 0.705907043124441 C53H58N2O15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6ccc7ncccc7c6)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8)C(=C([C@@H](O)C3=O)C5(C)C)C ZCNQTPZNEHBBSU-ZIIQLYOCSA-N NA 1758904 N, Y 1.01 0.676666666666667 0.51 6 7.5184375 6 7.5184375 6.78927204363752 6.78927204363752 Yes 1.10739965222719 0.72916545636248 C53H58N2O15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6nccc7ccccc67)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8)C(=C([C@@H](O)C3=O)C5(C)C)C XRKQRFGJDAXPAO-DRHTZAEGSA-N NA 1758905 N, Y 1.01 0.51 0.51 6 6.357375 6 6.357375 7.62001079872614 7.62001079872614 Yes 0.834299998769396 -1.26263579872614 C54H60N2O16 COc1cc(nc2ccccc12)C(=O)O[C@H]([C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](O)[C@@]7(C)C(=O)[C@H](O)C(=C4C)C5(C)C)OC(=O)C MVZUNEOSSLOPEM-YNYVPLOXSA-N NA 1758906 N, Y 1.01 0.51 0.51 6 7.2799693582803 6 7.2799693582803 6.65419938558485 6.65419938558485 Yes 1.09404136191817 0.625769972695455 C59H62N2O15 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6cc(nc7ccccc67)c8ccccc8)[C@@H](NC(=O)OC(C)(C)C)c9ccccc9)C(=C([C@@H](O)C3=O)C5(C)C)C ZNUIQFVRKUFURJ-MWHSRRGDSA-N NA 1758907 Y 1.01 1.01 0.51 6 7.96825902157738 6 7.96825902157738 6.51693362892853 6.51693362892853 Yes 1.22270065575111 1.45132539264885 C56H60ClFN2O16 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)C6=CN(C7CC7)c8cc(Cl)c(F)cc8C6=O)[C@@H](NC(=O)OC(C)(C)C)c9ccccc9)C(=C([C@@H](O)C3=O)C5(C)C)C DWRHSKGEQWQGHM-MLVOSFHDSA-N NA 1758908 N, Y 1.01 0.51 0.51 6 7.30166363096663 6 7.30166363096663 6.71524141260805 6.71524141260805 Yes 1.08732704936826 0.58642221835858 C55H60N2O16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6ccc7ccccc7n6)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8)C(=C1C5(C)C)C FIRTYNZOGBRYBH-ZQSOJYSKSA-N NA 1758909 N, Y 1.01 0.51 0.51 6 7.23658081290765 6 7.23658081290765 6.41647431988658 6.41647431988658 Yes 1.12781263543428 0.820106493021074 C55H60N2O16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6cnc7ccccc7c6)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8)C(=C1C5(C)C)C FZJFYKQDVXLRIU-ZQSOJYSKSA-N NA 1758910 N, Y 1.01 0.676666666666667 0.51 6 7.30166363096663 6 7.30166363096663 6.72781228081355 6.72781228081355 Yes 1.08529538670239 0.573851350153079 C55H60N2O16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6ccc7ncccc7c6)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8)C(=C1C5(C)C)C HXMDQFNQSQDGNJ-ZQSOJYSKSA-N NA 1758911 N, Y 1.01 0.676666666666667 0.51 6 7.2799693582803 6 7.2799693582803 6.69636835267591 6.69636835267591 Yes 1.08715186723132 0.583601005604394 C55H60N2O16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6nccc7ccccc67)[C@@H](NC(=O)OC(C)(C)C)c8ccccc8)C(=C1C5(C)C)C MJWUJYULDMCYPE-UBEHCWQNSA-N NA 1758912 N, Y 1.01 0.176666666666667 0.51 6 7.2799693582803 6 7.2799693582803 6.6910058331992 6.6910058331992 Yes 1.08802316718345 0.588963525081105 C56H62N2O17 COc1cc(nc2ccccc12)C(=O)O[C@H]([C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]7[C@@]8(CO[C@@H]8C[C@H](O)[C@@]7(C)C(=O)[C@H](OC(=O)C)C(=C4C)C5(C)C)OC(=O)C UTWKWBONMFNWKE-SIWBBEJASA-N NA 1758913 N, Y 1.01 0.51 0.51 6 7.90202464657738 6 7.90202464657738 6.66318018498892 6.66318018498892 Yes 1.18592390228008 1.23884446158846 C61H64N2O16 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)c6cc(nc7ccccc67)c8ccccc8)[C@@H](NC(=O)OC(C)(C)C)c9ccccc9)C(=C1C5(C)C)C PHONPDWNEBGASW-HWHNIEPISA-N NA 1758914 N, Y 1.01 0.676666666666667 0.51 6 7.92208621651785 6 7.92208621651785 6.55374007654289 6.55374007654289 Yes 1.20878858849965 1.36834613997496 C58H62ClFN2O17 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)C6=CN(C7CC7)c8cc(Cl)c(F)cc8C6=O)[C@@H](NC(=O)OC(C)(C)C)c9ccccc9)C(=C1C5(C)C)C MFFBUIOQXBQSCA-MKTWYAQWSA-N NA 1759346 N, Y 1.01 0.892352941176471 0.0688235294117647 17 6.47638298319328 17 6.94166071428571 5.35818542341035 6.17774497870458 No 1.12365608133946 0.763915735581132 C23H21NO2 CC(=O)c1ccc(cc1)c2ccc(CC(=O)NCc3ccccc3)cc2 HDSJNPMZTXALAD-UHFFFAOYSA-N 2-(4'-acetyl-[1,1'-biphenyl]-4-yl)-N-benzylacetamide 1759349 N, Y 0.91 0.41 0.06 20 4.9096671875 20 5.09775520833333 5.09293224957263 6.39383145790806 No 0.797292709683221 -1.29607624957473 C21H20N2O3 CNC(=O)c1ccc(cc1)c2ccc(CC(=O)NCc3occc3)cc2 BABRMDTXGRCNCG-UHFFFAOYSA-N 4'-(2-((furan-2-ylmethyl)amino)-2-oxoethyl)-N-methyl-[1,1'-biphenyl]-4-carboxamide 1759624 N, Y 0.378421052631579 0.0626315789473684 0.167894736842105 19 4.56979354636592 19 5.14030989583333 5.24304541269309 5.24304541269309 Yes 5.73593799707469 0.980405373447455 -0.102735516859755 C22H18N2O3 COc1ccc(cc1OC)C(=O)\C=C\c2nccc3c4ccccc4[nH]c23 ZWEQPXSQLZNQEM-CMDGGOBGSA-N (E)-1-(3,4-dimethoxyphenyl)-3-(9H-pyrido[3,4-b]indol-1-yl)prop-2-en-1-one 1760100 N, Y 0.41 0.86 0.26 20 5.28508075892857 20 5.39385652901786 5.04581320422615 5.17873667983804 Yes 5.3125 1.04153905913335 0.215119849179819 C24H26ClN3O5 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)C[C@H](n4cc(COc5ccccc5Cl)nn4)[C@@]13O AXTCUYAZZGMBEA-YSGLXJSYSA-N (3aS,6S,6aR,7S,9aS,9bR)-7-(4-((2-chlorophenoxy)methyl)-1H-1,2,3-triazol-1-yl)-6a-hydroxy-6,9a-dimethyl-3-methyleneoctahydroazuleno[4,5-b]furan-2,9(9aH,9bH)-dione 1760101 Y 0.343333333333333 1.01 0.343333333333333 6 5.08001190476191 6 5.06810714285715 4.88493427754201 4.88493427754201 Yes 5.145 1.03749750864761 0.183172865315135 C24H26FN3O5 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)C[C@H](n4cc(COc5ccccc5F)nn4)[C@@]13O ITYHWDXUQHIPAO-YSGLXJSYSA-N (3aS,6S,6aR,7S,9aS,9bR)-7-(4-((2-fluorophenoxy)methyl)-1H-1,2,3-triazol-1-yl)-6a-hydroxy-6,9a-dimethyl-3-methyleneoctahydroazuleno[4,5-b]furan-2,9(9aH,9bH)-dione 1760113 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 6 5.60090625 6 5.60090625 5.69688273064 5.69688273064 Yes 4.6225 0.983152807389943 -0.0959764806399992 C26H28BrN5O4 C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]3(C)C(=O)C[C@H](n4cc(CNn5ccc6cc(Br)ccc56)nn4)[C@@]13O DIRNZQJRMUPBJT-RGCQEFBASA-N (3aS,6S,6aR,7S,9aS,9bR)-7-(4-((5-bromo-1H-indol-1-ylamino)methyl)-1H-1,2,3-triazol-1-yl)-6a-hydroxy-6,9a-dimethyl-3-methyleneoctahydroazuleno[4,5-b]furan-2,9(9aH,9bH)-dione 1760211 N, Y 0.133188405797101 0.169420289855072 0.0969565217391304 138 4.16797437047924 138 4.97451683592264 5.13444213609363 5.13444213609363 Yes 5.08786395490449 0.968852448633756 -0.159925300170985 C16H24BCl2NO2 CC1(C)OB(OC1(C)C)c2ccc(cc2)N(CCCl)CCCl AENKUMDOUJATFT-UHFFFAOYSA-N N,N-Bis(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline 1760213 N, Y 0.129402985074627 0.151791044776119 0.0995522388059701 134 4.09514537204052 134 5.08479160261563 5.11423515442928 5.11423515442928 Yes 5.03664878927931 0.994242824014818 -0.0294435518136522 C16H24BBrClNO2 CC1(C)OB(OC1(C)C)c2ccc(cc2)N(CCCl)CCBr HAASDYURASFCKG-UHFFFAOYSA-N N-(2-Bromoethyl)-N-(2-chloroethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline 1760214 N, Y 0.131212121212121 0.176666666666667 0.100909090909091 132 4.18110777796664 132 5.04990090811966 5.1380759776737 5.1380759776737 Yes 5.08301433033045 0.982838893403448 -0.0881750695540395 C17H27BClNO5S CC1(C)OB(OC1(C)C)c2ccc(cc2)N(CCCl)CCOS(=O)(=O)C QHVMNROWPFFMRQ-UHFFFAOYSA-N 2-((2-chloroethyl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)amino)ethyl methanesulfonate 1760328 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 6 6.00719642857143 6 6.682125 4.47824752456651 4.47824752456651 Yes 4.435 1.49212944647289 2.20387747543349 C25H30N4O5 COc1ccccc1NCc2cn(nn2)[C@H]3CC(=O)[C@@]4(C)[C@@H]5OC(=O)C(=C)[C@@H]5CC[C@H](C)[C@]34O WZFFEXIMJVWEPR-IOIDDLPISA-N (3aS,6S,6aR,7S,9aS,9bR)-6a-hydroxy-7-(4-((2-methoxyphenylamino)methyl)-1H-1,2,3-triazol-1-yl)-6,9a-dimethyl-3-methyleneoctahydroazuleno[4,5-b]furan-2,9(9aH,9bH)-dione 1760950 N, Y 1.01 0.51 0.51 2 5.006390625 2 5.006390625 3.99361335206432 3.99361335206432 Yes 1.25359923048439 1.01277727293568 C20H18O3 COc1cccc(\C=C\C(=O)\C=C\C=C\c2cccc(O)c2)c1 YPAQCPVMBAQCSM-DBEURBAASA-N 1-(3-Methoxyphenyl)-7-(3-hydroxyphenyl)-1,4,6-heptatrien-3-one 1761449 N, Y 0.343333333333333 0.176666666666667 0.176666666666667 6 4.85521428571429 6 5.593875 4.22549114134201 4.22549114134201 Yes 4.20666666666667 1.32384019108922 1.36838385865799 C14H7ClN2O3S2 Clc1nc2cc3OCOc3cc2cc1\C=C\4/SC(=S)NC4=O SHNSYXSEOHQMBW-JYOAFUTRSA-N (Z)-5-((6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methylene)-2-thioxothiazolidin-4-one 1761631 Y 1.01 1.01 0.41 5 5.6268125 5 5.6268125 6.24033067949785 6.24033067949785 Yes 0.901684988984074 -0.61351817949785 C54H69N5O10 CCC1=C[C@@H]2CN(C[C@H](CN3CCC[C@H]3C(=O)OC)Cc4c([nH]c5ccccc45)[C@@](C2)(C(=O)OC)c6cc7c(cc6OC)N(C)[C@H]8[C@](O)([C@H](OC(=O)C)[C@]9(CC)C=CCN%10CC[C@]78[C@H]9%10)C(=O)OC)C1 UJSDIMPPELQZCW-TZZICCFCSA-N NA 1762457 N, Y 0.176666666666667 0.51 0.676666666666667 6 4.70350225866409 6 6.74313020833333 4.90247288320982 4.90247288320982 Yes 4.22333333333333 1.37545487124008 1.84065732512351 C9H10F2N2O4Se OC[C@H]1[Se]C([C@@H](F)[C@@H]1O)N2C=C(F)C(=O)NC2=O LXHYKRXEJHPVIG-NFRNADEISA-N (-)-5-Fluoro-1-(2-deoxy-2-fluoro-4-seleno-D-arabinofuranosyl)uracil 1762514 N, Y 0.343333333333333 0.343333333333333 0.676666666666667 6 7.19174861631766 6 7.71450717089372 5.24910212328581 5.24910212328581 Yes 6.21 1.46968128828567 2.46540504760791 C9H12FN3O3Se NC1=NC(=O)N(C=C1)C2[Se][C@H](CO)[C@@H](O)[C@@H]2F GLESYYOUKBSQNJ-RQFJETTJSA-N (+)-1-(2-Deoxy-2-fluoro-4-seleno-D-arabinofuranosyl)cytosine 1762980 N, Y 0.41 0.21 0.61 5 4.70696875 5 5.1581875 4.22858065715999 4.22858065715999 Yes 4 1.21983897629243 0.92960684284001 C23H30N2O6 CC\C(=C/c1cc(OC)c(OC)c(OC)c1)\C(=O)N2CCC=C(N3CCOCC3)C2=O OUCMGJRQWXMJFN-GHRIWEEISA-N (E)-morpholino-1-(2-ethyl-3-(3,4,5-trimethoxyphenyl)acryloyl)-5,6-dihydro-pyridin-2(1H)-one 1763106 N, Y 0.81 0.41 0.41 5 5.30575267857143 5 5.49974553571429 5.23325858169137 5.59452161910173 Yes 0.983059126438293 -0.0947760833874405 C30H42O10 CO[C@H]1[C@H](OC(=O)\C(=C/C)\C)\C(=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)C)C(=O)[C@H](C)[C@H](OC(=O)C)[C@@H]4[C@H]1C4(C)C)\CO HGDPQMSQQDGHCH-PAFBSFPRSA-N Euphorantin A 1763108 N, Y 0.76 0.26 0.51 4 5.65543816964286 4 5.77703422619047 5.29663506158202 5.44418160874006 Yes 1.06113914659203 0.332852617450413 C30H40O10 CO[C@H]1[C@H](OC(=O)\C(=C/C)\C)\C(=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)C)C(=O)[C@H](C)[C@H](OC(=O)C)[C@@H]4[C@H]1C4(C)C)\C=O XDVSJAWSJDNBBA-PAFBSFPRSA-N Euphorantin C 1763111 Y 0.51 1.01 0.51 4 5.04623950892857 4 5.17148958333333 5.27416930593803 5.48253736843787 Yes 0.943265724572131 -0.311047785104536 C31H44O9 CO[C@H]1[C@H](OC(=O)C)\C(=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)C)C(=O)[C@H](C)[C@H](OC(=O)[C@@]4(C)C[C@H]4C)[C@@H]5[C@H]1C5(C)C)\C MFSBCIXGQCVKQJ-ZUHYAFQTSA-N Euphorantin F 1763112 N, Y 0.76 0.26 0.51 4 5.56356316964286 4 5.68515922619047 4.96222160759212 5.22311017475829 Yes 1.0884624363593 0.462049051432184 C30H42O10 CO[C@H]1[C@H](OC(=O)C(=C)C(C)O)\C(=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3OC(=O)C)C(=O)[C@H](C)[C@H](OC(=O)C)[C@@H]4[C@H]1C4(C)C)\C JGKKFQLLLISWEA-NDKQOEFDSA-N Euphorantin G 1763113 Y 0.51 1.01 0.51 4 5.02531026785714 4 4.93694494047619 4.34660213620259 4.3149949056329 Yes 1.14413691057465 0.621950034843291 C30H38O8 CO[C@H]1[C@H](OC(=O)c2ccccc2)\C(=C\[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(=O)C)C(=O)[C@H](C)[C@H](O)[C@@H]5[C@H]1C5(C)C)\C VZPHVUNTCDIDFA-WTFNYUBASA-N Euphorantin H 1763116 N, Y 0.76 0.76 0.51 4 5.00375290178572 4 4.97726488095238 4.90461643589121 5.26513734819135 Yes 0.945324794359286 -0.287872467238967 C32H44O10 C[C@H]1C[C@@]23O[C@@]2(\C=C(/C)\[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@@H]([C@@H](OC(=O)C)[C@@H](C)C3=O)C4(C)C)[C@H]1OC(=O)[C@@]5(C)C[C@H]5C CGRLBLUEWPCZOS-BPOUFJLISA-N Euphorantin K 1763120 Y 0.51 1.01 0.51 4 5.78037165178571 4 5.89792261904762 5.19059266001085 5.18626583102371 Yes 1.13721949688095 0.71165678802391 C29H36O8 C[C@H]1C[C@@]23O[C@@]2(\C=C(/C)\[C@@H](O)[C@H](OC(=O)c4ccccc4)[C@H]5[C@@H]([C@@H](O)[C@@H](C)C3=O)C5(C)C)[C@H]1OC(=O)C YZMLIFJKNZEVMR-ABZFVSIZSA-N Euphorantin O 1763139 N, Y 0.313030303030303 0.191818181818182 0.100909090909091 33 6.10680744949495 33 6.812765625 4.80033290086435 4.80033290086435 Yes 1.41922774226206 2.01243272413565 C32H49NO5 CC(=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)[C@]1(C)\C=N/O DKKDDICXRPRUIF-HUJQSLCVSA-N (3beta,4alpha)-3-(Acetyloxy)-23-(hydroxyimino)olean-12-en-28-oic acid 1763302 Y 1.01 1.01 0.676666666666667 6 7.66663392857144 6 7.66663392857143 6.53159689668752 6.53159689668752 Yes 7.145 1.17377634441273 1.13503703188391 C42H46O20 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](O[C@@H]7O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]7OC(=O)C)[C@H]1OC SCWVDLIXFIWUJW-BBIDFLNRSA-N 4-O-[2''', 3''', 4''', 6'''-O-tetra-O-acetyl-beta-D-glucopyranosyl(1->2)-3'', 4''-di-O-methyl-beta-D-xylopyranosyl]-diphyllin 1796983 N, Y 0.951176470588235 0.362941176470588 1.01 17 6.48039166160665 17 6.55564306943906 5.70846298814046 6.39639479112095 Yes 1.02489656806975 0.159248278318109 C19H21BO7 COc1cc(cc(OC)c1OC)C(=O)\C=C\c2ccc(B(O)O)c(OC)c2 KTWGDOOKBJBHTF-SOFGYWHQSA-N 2-methoxy-4-(3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl)phenylboronic acid 1796991 N, Y 0.951176470588235 0.951176470588235 0.951176470588235 17 5.55138850192537 17 5.65889996805448 5.79774290937395 6.39639479112095 Yes 0.884701484640971 -0.73749482306647 C17H19BO5 COc1cc(\C=C/c2ccc(cc2)B(O)O)cc(OC)c1OC YXATZEOFEZVCKL-PLNGDYQASA-N (Z)-4-(3,4,5-trimethoxystyryl)phenylboronic acid 1797005 N, Y 0.951176470588235 0.951176470588235 0.951176470588235 17 5.25394579144816 17 5.40801381093463 5.77434498504237 6.39639479112095 Yes 0.845478427698314 -0.988380980186323 C16H17BO4 COc1cc(OC)cc(\C=C/c2ccc(cc2)B(O)O)c1 KOWSADMXACKWTI-ARJAWSKDSA-N (Z)-4-(3,5-dimethoxystyryl)phenylboronic acid 1797006 Y 0.951176470588235 1.01 0.951176470588235 17 5.66118227431912 17 5.56275543680448 5.73287458792583 6.39639479112095 Yes 0.869670434433836 -0.833639354316471 C17H19BO5 COc1cc(\C=C/c2cccc(c2)B(O)O)cc(OC)c1OC FTHHKKKEPVPNOA-FPLPWBNLSA-N (Z)-3-(3,4,5-trimethoxystyryl)phenylboronic acid 1797007 N, Y 0.951176470588235 0.951176470588235 0.951176470588235 17 5.56265233767341 17 5.56275543680448 5.62834039971159 6.39639479112095 Yes 0.869670434433836 -0.833639354316471 C16H17BO4 COc1cc(OC)cc(\C=C/c2cccc(c2)B(O)O)c1 XBDACXZNWJDCTO-SREVYHEPSA-N (Z)-3-(3,5-dimethoxystyryl)phenylboronic acid 1797026 Y 1.01 1.01 1.01 2 6.59774109499371 2 6.59774109499371 5.23667500767638 5.23667500767638 Yes 1.25991036016598 1.36106608731733 C51H51Br2N3O20 CC(=O)OC[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)n2cc(C(c3ccc(cc3)[N+](=O)[O-])c4cn([C@@H]5O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]5OC(=O)C)c6ccc(Br)cc46)c7cc(Br)ccc27 UZOVBCSWBPPBBN-QUCPFPPKSA-N Acetic acid(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-{5-bromo-3-[[5-bromo-1-((2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-yl)-1H-indol-3-yl]-(4-nitro-phenyl)-methyl]-indol-1-yl}-tetrahydro-pyran-2-ylmethyl ester 1797028 N, Y 1.01 0.676666666666667 1.01 3 5.95710267857143 3 5.95710267857143 5.68468579286765 5.68468579286765 Yes 4.77666666666667 1.04792118608307 0.27241688570378 C35H35Br2ClN2O10 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(C(c3ccc(Cl)cc3)c4cn([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c6ccc(Br)cc46)c7cc(Br)ccc27 WWCDXMUZSWVKHY-YHSHYRDHSA-N (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-(3,3'-((4-chlorophenyl)methylene)bis(5-bromo-1H-indole-3,1-diyl))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol) 1797035 N, Y 0.951176470588235 0.657058823529412 0.951176470588235 17 6.89312371910512 17 6.82631082589286 6.28962093544342 6.39639479112095 Yes 1.06721224202244 0.429916034771913 C17H19BO5 COc1cc(OC)cc(\C=C/c2ccc(OC)c(c2)B(O)O)c1 GPUDHHPCRLCYSN-PLNGDYQASA-N (Z)-5-(3,5-dimethoxystyryl)-2-methoxyphenylboronic acid 1797036 N, Y 0.951176470588235 0.951176470588235 0.951176470588235 17 5.60370036764706 17 5.793892578125 5.16215950487089 5.54325 Yes 1.04521581709737 0.250642578125002 C19H20O6 COc1cc(\C=C/c2ccc(OC)c(c2)C(=O)O)cc(OC)c1OC DBKNHMSEAHUGBY-WAYWQWQTSA-N (Z)-2-methoxy-5-(3,4,5-trimethoxystyryl)benzoic acid 1797048 Y 1.01 1.01 1.01 3 7.1781875 3 7.1781875 5.77816357810206 5.77816357810206 Yes 4.82 1.24229565379625 1.40002392189794 C35H35Br3N2O10 OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2cc(C(c3ccc(Br)cc3)c4cn([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c6ccc(Br)cc46)c7cc(Br)ccc27 BKCZSOINXZTKIO-YHSHYRDHSA-N (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-(3,3'-((4-bromophenyl)methylene)bis(5-bromo-1H-indole-3,1-diyl))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol) 1797050 Y 1.01 1.01 0.385 8 7.26496875 8 7.26496875000001 5.12795561806288 5.12795561806288 Yes 5.865 1.41673783688955 2.13701313193713 C36H46Br2N2O10 CCCCCCCC(c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3ccc(Br)cc13)c4cn([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c6ccc(Br)cc46 LVNMNGYOCMCVTH-XPMTUQOHSA-N (2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-(3,3'-(octane-1,1-diyl)bis(5-bromo-1H-indole-3,1-diyl))bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol) 1817016 N, Y 1.01 0.21 1.01 5 7.472625 5 7.472625 6.12679630056288 6.12679630056288 Yes 5.195 1.21966271333576 1.34582869943712 C52H68O18 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@@H](O)C(=O)[C@@H]4C(C)(C)[C@H](C[C@H](OC(=O)C)[C@@]4(C)[C@H]13)OC(=O)C)C5=C2CC[C@]6(O5)[C@@H]7C[C@H](OC(=O)C)[C@H]8[C@]9(C)[C@H](C[C@H](O)C(C)(C)[C@H]9C(=O)[C@H](OC(=O)C)[C@]8(C7)C6=O)OC(=O)C YVSZLJPSTWQVRQ-GNNTYFBTSA-N Bistenuifolin B 1817019 Y 1.01 1.01 1.01 5 8.29197767857144 5 8.29197767857144 5.73500435181866 5.73500435181866 Yes 5 1.44585377270759 2.55697332675278 C48H62O15 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@@H](OC(=O)C)C(=O)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13)C(=O)[C@]25CCC6=C(O5)[C@]78C[C@H]6CC(=O)[C@H]7[C@]9(C)[C@@H](O)C[C@H](OC(=O)C)C(C)(C)[C@H]9C(=O)C8 NPMMGWHJVIJRHP-UHUMTTFZSA-N Bistenuifolin E 1817020 N, Y 1.01 0.41 1.01 5 5.7447671875 5 4.9808671875 4.10837318954313 4.10837318954313 Yes 5 1.21236970394452 0.87249399795687 C48H68O16 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@@H](O)[C@H](O)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13)C5=C2CC[C@]6(O5)[C@@H]7C[C@H](OC(=O)C)[C@H]8[C@]9(C)[C@H](C[C@H](O)C(C)(C)[C@H]9[C@@H](O)[C@H](O)[C@]8(C7)C6=O)OC(=O)C CNZRCLHFDWXXNO-FSDXRVIGSA-N Bistenuifolin F 1817026 N, Y 1.01 0.41 1.01 5 7.472625 5 7.472625 6.07008420305922 6.07008420305922 Yes 5 1.23105788157501 1.40254079694078 C52H68O18 CC(=O)O[C@H]1C[C@@H]2C[C@@]3([C@@H](O)C(=O)[C@@H]4C(C)(C)[C@@H](O)C[C@H](OC(=O)C)[C@@]4(C)[C@H]13)C(=O)[C@@]25CC[C@@]56[C@@H]7C[C@H](OC(=O)C)[C@H]8[C@]9(C)[C@H](C[C@H](OC(=O)C)C(C)(C)[C@H]9C(=O)[C@H](OC(=O)C)[C@]8(C7)C6=O)OC(=O)C YCCKLFHUWRCZJG-QXNZXIDYSA-N Bistenuifolin L 1817328 N, Y 0.343333333333333 0.176666666666667 0.51 6 7.07386607142857 6 7.07386607142857 4.77730102994175 4.77730102994175 Yes 5.18 1.48072437284004 2.29656504148682 C26H19Cl2FN4O2S CN1CC(c2ccc(Cl)cc2)[C@@]3(NC(=S)N(C3=O)c4ccc(F)c(Cl)c4)[C@@]15C(=O)Nc6ccccc56 ILPBETNWNKQFBX-XINCGQIGSA-N NA 1817427 N, Y 0.21 0.41 0.21 5 5.03607625 5 5.03607625 4.37086462863148 4.37086462863148 Yes 1.15219222691342 0.66521162136852 C26H34N6O4 CCNC(=O)c1nnn(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CNCN4CCOCC4)cc3 SFZVJZCPSJIJQY-UHFFFAOYSA-N 1-(2,4-dihydroxy-5-isopropylphenyl)-N-ethyl-5-(4-((morpholinomethylamino)methyl)phenyl)-1H-1,2,3-triazole-4-carboxamide 1786425 N, Y 1.01 0.176666666666667 1.01 6 5.86025208333333 6 6.32425 3.76498377044933 3.76498377044933 Yes 5.4725 1.67975491677757 2.55926622955067 C28H36O8 CO[C@H]1O[C@H](OC)C(=C1)[C@@H]2C[C@H]3O[C@@]34[C@@]2(C)C[C@H](O)[C@@H]5[C@@]6(C)C=CC(=O)C(C)(C)C6=C(O)C(=O)[C@@]45C BPNORPSEFICROH-RNLXBHHTSA-N Yunnanolide A 1790203 N, Y 0.705652173913044 0.0534782608695652 0.662173913043478 23 4.81950370729814 23 5.0406363260582 5.49813970096791 5.72631450495126 Yes 5.72631450495126 0.880258379399143 -0.685678178893056 C21H19N3O4 COc1cc(cc(OC)c1OC)c2cc3c4ccccc4n(C(=O)C)c3nn2 IPFJJPAPJRFRIF-UHFFFAOYSA-N 3-(3,4,5-Trimethoxyphenyl)-9-acetyl-pyridazino[3,4-b]indole 1790204 N, Y 0.691818181818182 0.691818181818182 0.691818181818182 22 4.94975689935065 22 5.55522216386554 5.44123473748274 5.32349648612344 Yes 5.32349648612344 1.04352884957211 0.231725677742102 C20H17N3O3 COc1ccc(cc1OC)c2cc3c4ccccc4n(C(=O)C)c3nn2 OKVDKAJOIXEDMW-UHFFFAOYSA-N 3-(3,4-Dimethoxyphenyl)-9-acetyl-pyridazino[3,4-b]indole 1792425 N, Y 0.81 0.41 0.81 10 5.37103125 10 5.37103125 4.84766636000779 4.84766636000779 Yes 1.10796223401632 0.523364889992209 C29H37BrO7 CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H]3O[C@@H](O[C@@]4(C(=O)C[C@@](C)(O[C@]14C)C=C)[C@]23C)c5ccc(Br)cc5 YLHIIXPVXLVCFI-ZATIZILZSA-N 1,9-(p-bromobenzylidene)forskolin 1792427 Y 0.81 1.01 0.81 10 7.89703125 10 7.89703125 4.40075676940802 4.40075676940802 Yes 1.79447119297672 3.49627448059198 C27H36O7S CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H]3O[C@@H](O[C@@]4(C(=O)C[C@@](C)(O[C@]14C)C=C)[C@]23C)c5cccs5 QOLLKRZRAQCBNV-TYWIGYSASA-N 1,9-(2-thiophenylidene)forskolin 1792428 N, Y 0.81 0.71 0.81 10 5.59358732142857 10 5.75944047619047 4.91585731682371 4.91585731682371 Yes 1.17160448422287 0.843583159366763 C27H36O8 CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@@H]3O[C@@H](O[C@@]4(C(=O)C[C@@](C)(O[C@]14C)C=C)[C@]23C)c5occc5 QJRNSLIEBHWAPR-TYWIGYSASA-N 1,9-(2-furanylidene)forskolin 1792430 N, Y 0.81 0.71 0.81 10 4.13694553571429 10 5.28020833333333 5.06010815195921 5.06010815195921 Yes 1.04349712985658 0.220100181374123 C27H36O6 CC1(C)CC[C@@H]2O[C@@H](O[C@]34C(=O)C[C@@](C)(O[C@]3(C)[C@@H](O)[C@@H](O)[C@@H]1[C@]24C)C=C)c5ccccc5 KJFOFMVJVJAORO-TYWIGYSASA-N 1,9-Benzylidene-7-deacetylforskolin 1792432 Y 0.81 1.01 0.81 10 4.59780625 10 5.996625 5.36408515318937 5.36408515318937 Yes 1.11792129109556 0.632539846810629 C29H38O7 CC(=O)O[C@@H]1[C@H](O)[C@@]2(C)O[C@](C)(CC(=O)[C@@]23O[C@H](O[C@H]4CCC(C)(C)[C@H]1[C@@]34C)c5ccccc5)C=C CUEMBARRVXUTBR-ZATIZILZSA-N 1,9-Benzylideneisoforskolin 1817861 Y 1.01 1.01 1.01 4 5.48886607142857 4 5.48177232142857 5.73693515683692 5.73693515683692 Yes 0.955522795982056 -0.25516283540835 C23H22N2O5S CCSCc1c(O)ccc2nc3C4=CC5=C(COC(=O)[C@]5(O)CC)C(=O)N4Cc3cc12 CCYBSGHRJFPRLW-QHCPKHFHSA-N 9-Ethylthiomethyl-10-hydroxycamptothecin 1817959 N, Y 0.76 0.76 0.51 4 5.08046428571428 4 5.08046428571428 4.74030389231646 4.74030389231646 Yes 1.07175919542821 0.34016039339782 C30H46O4 C[C@@H]1C[C@]2(C[C@@H](C)[C@@]3(CC[C@@]4(C)[C@H]5CC[C@H]6C(C)(C)C(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)O2)OC1=O MRFPZBMYKNLHSO-WADMXHNGSA-N 17beta,23-epoxy-3-oxo-9beta-lanosta-26,23S-olide 1817962 Y 0.343333333333333 1.01 0.232222222222222 9 4.93834821428571 9 4.93834821428571 4.34585154727134 4.34585154727134 Yes 1.13633614967506 0.59249666701437 C32H48O5 C[C@@H]1C[C@@]2(C[C@@H](C)[C@@]3(CC[C@@]4(C)[C@H]5CC[C@H]6C(C)(C)[C@@H](CC[C@@]67C[C@]57CC[C@]34C)OC(=O)C)O2)OC1=O ACMCWGMBFMGKAF-GPCVOYSZSA-N 17beta,23-epoxy-3alpha-acetoxy-9,19-cyclo-9beta-lanosta-26,23R-olide 1817963 N, Y 0.343333333333333 0.676666666666667 0.232222222222222 9 5.17827777777778 9 5.11478571428571 5.05755743027105 5.05755743027105 Yes 1.01131539973667 0.0572282840146645 C32H48O5 C[C@@H]1C[C@]2(C[C@@H](C)[C@@]3(CC[C@@]4(C)[C@H]5CC[C@H]6C(C)(C)[C@@H](CC[C@@]67C[C@]57CC[C@]34C)OC(=O)C)O2)OC1=O ACMCWGMBFMGKAF-ZEFOCKMKSA-N 17beta,23-epoxy-3alpha-acetoxy-9,19-cyclo-9beta-lanosta-26,23S-olide 1817965 N, Y 0.76 0.76 0.51 4 7.34909375 4 7.34909375 4.72200728256071 4.72200728256071 Yes 1.55634951626221 2.62708646743929 C38H50O7 C[C@@H]1C[C@]2(C[C@@H](C)[C@@]3(CC[C@]4(C)[C@]3(C)CC[C@@]56O[C@@]45[C@H](C[C@H]7C(C)(C)C(=O)CC[C@]67C)OC(=O)Cc8ccccc8)O2)OC1=O KMYRSXWWSSXABO-VVRGCLTLSA-N 8alpha,9alpha;17beta,23-diepoxy-7beta-phenylacetoxy-3-oxolanosta-26,23S-olide 1787696 N, Y 0.81 0.21 0.61 5 5.9246625 5 5.1661875 5.41387411041112 5.41387411041112 Yes 8.4825 0.95424965461705 -0.24768661041112 C28H41NO8 C[C@H](OC(=O)C)\C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C\C=C(/C)\C=C\[C@@H]2C[C@]3(CO3)C[C@@H](CC(=O)O)O2)O[C@@H]1C QPCQVHMOLDTVHX-LYSKETOYSA-N spliceostatin C 1787700 N, Y 1.01 0.676666666666667 0.343333333333333 3 6.29470625 3 6.29470625 5.07625689269694 5.07625689269694 Yes 8.93 1.24002909684417 1.21844935730306 C28H42ClNO8 C[C@H](OC(=O)C)\C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C\C=C(/C)\C=C\[C@@H]2C[C@](O)(CCl)C[C@@H](CC(=O)O)O2)O[C@@H]1C NEWBYXGSZKUMLD-LYSKETOYSA-N Spliceostatin F 1787702 N, Y 0.676666666666667 0.343333333333333 0.343333333333333 3 7.58837289936733 3 7.02418887158955 6.82101316313463 6.82101316313463 Yes 1.02978673455038 0.20317570845492 C55H83ClN2O17 C[C@H](OC(=O)C)\C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C\C=C(/C)\C=C\[C@@H]2C[C@](O)(CCl)C[C@@H](CC(=O)OC[C@@]3(O)[C@H](O)[C@H](O[C@](C)(O)[C@@H]3O)\C=C\C(=C\C[C@@H]4O[C@H](C)[C@@H](C[C@@H]4C)NC(=O)\C=C/[C@H](C)OC(=O)C)\C)O2)O[C@@H]1C DJIZVIRQJVGEQE-IWBWMRSBSA-N ((2S,3R,4R,5R,6R)-6-((1E,3E)-5-((2S,3S,5R,6R)-5-((S,Z)-4-acetoxypent-2-enamido)-3,6-dimethyltetrahydro-2H-pyran-2-yl)-3-methylpenta-1,3-dienyl)-2,3,4,5-tetrahydroxy-2-methyltetrahydro-2H-pyran-4-yl)methyl 2-((2S,4S,6S)-6-((1E,3E)-5-((2S,3S,5R,6R)-5-((S,Z)-4-acetoxypent-2-enamido)-3,6-dimethyltetrahydro-2H-pyran-2-yl)-3-methylpenta-1,3-dienyl)-4-(chloromethyl)-4-hydroxytetrahydro-2H-pyran-2-yl)acetate 1787703 Y 0.676666666666667 1.01 0.676666666666667 3 5.61746875 3 5.61746875 6.01442970661131 6.01442970661131 Yes 0.933998570774723 -0.39696095661131 C28H40ClNO8 C[C@H](OC(=O)C)\C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C\C=C(/C)\C=C\[C@H]2O[C@@H]3CC(=O)O[C@@](CCl)(C3)[C@@H]2O)O[C@@H]1C WMUOUNMCAFEKHD-FUDLAKRJSA-N (S,Z)-5-((2R,3R,5S,6S)-6-((2E,4E)-5-((1S,3R,4R,5S)-5-(chloromethyl)-4-hydroxy-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl)-3-methylpenta-2,4-dienyl)-2,5-dimethyltetrahydro-2H-pyran-3-ylamino)-5-oxopent-3-en-2-yl acetate 1787705 N, Y 1.01 0.51 0.51 4 6.09841517857143 4 6.09841517857143 7.1514621374209 7.1514621374209 Yes 8.5525 0.85275081674008 -1.05304695884947 C31H48N2O7 CCCNC(=O)C[C@@H]1C[C@@]2(CO2)C[C@H](O1)\C=C\C(=C\C[C@@H]3O[C@H](C)[C@@H](C[C@@H]3C)NC(=O)\C=C/[C@H](C)OC(=O)C)\C WRZAEQPIKLMPQK-ARYAKTNUSA-N Spliceostatin C n-Propyl amide 1787707 Y 1.01 1.01 0.51 2 5.4065625 2 5.4065625 5.66532863987608 5.66532863987608 Yes 0.954324602097269 -0.25876613987608 C69H115N13O20 CCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCO)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 MSGPXZILSHWDOB-ZXSGCDKOSA-N Trichormamide B 1787867 N, Y 0.565555555555556 0.232222222222222 0.232222222222222 9 4.90826471560847 9 5.21683035714286 5.36398531777935 5.36398531777935 Yes 5.395 0.97256611420081 -0.14715496063649 C18H18N2O6S2 O[C@H]1CCC(=O)[C@@H]2C[C@@]34SS[C@]5(C[C@H]6[C@@H]([C@@H](O)C=CC6=O)N5C3=O)C(=O)N4[C@H]12 NOMAQNRAYYWNOP-IMHILIGISA-N Brocazine B 1778904 N, Y 0.843333333333333 0.51 0.843333333333333 6 4.8610832093254 6 5.98127027529762 5.66775816367161 5.83371947493913 Yes 1.0252927486473 0.147550800358488 C19H20N2O3 Oc1ccc(\C=C\C(=O)N2CCN(CC2)c3ccccc3)cc1O UDDSUIRTIFDYQV-VQHVLOKHSA-N 1-((E)-3-(3,4-Dihydroxyphenyl)acrylyl)-4-phenylpiperazine 1778905 N, Y 0.676666666666667 0.51 0.843333333333333 6 4.44221279761905 6 5.66331919642858 5.52455583427876 5.96021969650917 Yes 0.950186316075817 -0.296900500080595 C19H19FN2O3 Oc1ccc(\C=C\C(=O)N2CCN(CC2)c3ccccc3F)cc1O VMRXWLNCTNRGSN-SOFGYWHQSA-N 1-((E)-3-(3,4-Dihydroxyphenyl)acrylyl)-4-(2-fluorophenyl)piperazine 1778907 N, Y 0.676666666666667 0.676666666666667 0.843333333333333 6 4.77615141369047 6 5.62219196428572 5.92961497948321 6.40737074775217 Yes 0.877456945387169 -0.785178783466453 C19H19ClN2O3 Oc1ccc(\C=C\C(=O)N2CCN(CC2)c3ccccc3Cl)cc1O CLRKPLQNRFKPIY-SOFGYWHQSA-N 1-((E)-3-(3,4-Dihydroxyphenyl)acrylyl)-4-(2-chlorophenyl)piperazine 1778908 N, Y 0.676666666666667 0.676666666666667 0.843333333333333 6 4.77615141369047 6 5.62219196428572 5.81328196590261 6.40737074775217 Yes 0.877456945387169 -0.785178783466453 C19H19ClN2O3 Oc1ccc(\C=C\C(=O)N2CCN(CC2)c3cccc(Cl)c3)cc1O DVWDJDWEDDXTQR-FNORWQNLSA-N 1-((E)-3-(3,4-Dihydroxyphenyl)acrylyl)-4-(3-chlorophenyl)piperazine 1779197 N, Y 1.01 0.676666666666667 0.843333333333333 6 5.1171234375 6 5.64880357142857 4.99241097579315 5.52021296417403 Yes 1.02329450115224 0.128590607254543 C21H24N2O3 Cc1ccc(N2CCN(CC2)C(=O)\C=C\c3ccc(O)c(O)c3)c(C)c1 IJPUYOAEKPCWBT-VMPITWQZSA-N 1-((E)-3-(3,4-Dihydroxyphenyl)acrylyl)-4-(2,4-dimethylphenyl)piperazine 1781234 Y 1.01 1.01 1.01 1 8.1863125 1 8.1863125 5.78662308374548 5.78662308374548 Yes 1.41469599480139 2.39968941625452 C35H48O11 CC(C)CC(=O)O[C@H]1[C@H]2O[C@H]2C[C@@H]3C(=O)[C@H](O)[C@@H]4[C@H](C[C@H](OC(=O)C)[C@@]5(C)[C@H]4[C@@H](O)[C@@H]6[C@@H]5[C@H](C)C=C7OC(=O)[C@@](C)(O)[C@]67C)[C@@]13C QLOWSIPCOWKAOJ-FBXKJOCOSA-N Taccalonolide AI 1781237 Y 1.01 1.01 1.01 1 7.28283258928572 1 7.28283258928572 5.0335975340685 5.0335975340685 Yes 1.44684443680566 2.24923505521722 C32H42O12 C[C@@H]1[C@@H]2O[C@@]23OC(=O)[C@@](C)(O)[C@]3(C)[C@@H]4[C@H](O)[C@H]5[C@@H]6[C@@H](O)C(=O)[C@H]7C[C@@H]8O[C@@H]8[C@H](OC(=O)C)[C@]7(C)[C@H]6C[C@H](OC(=O)C)[C@]5(C)[C@@H]14 KYZBNAQWCFSRST-VRJAAJDRSA-N Taccalonolide N-epoxide 1781239 N, Y 0.885 0.385 0.135 8 8.72954017857143 8 8.72954017857143 4.98220743567497 4.55922711864686 Yes 1.91469737115493 4.17031305992457 C39H52O15 CC(C)CC(=O)O[C@H]1[C@H]2O[C@H]2C[C@]3(O)C(=O)[C@H](OC(=O)C)[C@@H]4[C@H](C[C@H](OC(=O)C)[C@@]5(C)[C@H]4[C@@H](OC(=O)C)[C@@H]6[C@@H]5[C@H](C)[C@@H]7O[C@@]78OC(=O)[C@@](C)(O)[C@]68C)[C@@]13C WDHIHXHGNOZNBS-IFYOKCQJSA-N Taccalonolide T-epoxide 1781242 Y 1.01 1.01 1.01 1 7.85003125 1 7.85003125 4.92712794320491 4.92712794320491 Yes 1.59322658970651 2.92290330679509 C34H44O15 C[C@@H]1[C@@H]2O[C@@]23OC(=O)[C@@](C)(O)[C@]3(C)[C@@H]4[C@H](O)[C@H]5[C@@H]6[C@@H](O)C(=O)[C@@]7(O)C[C@@H]8O[C@@H]8[C@H](OC(=O)C)[C@]7(C)[C@H]6[C@H](OC(=O)C)[C@H](OC(=O)C)[C@]5(C)[C@@H]14 GXAGKSTUHDWARL-RVICTERTSA-N Taccalonolide AB-epoxide 1818197 Y 1.01 1.01 1.01 1 7.07782142857143 1 7.07782142857143 4.73835653033166 4.73835653033166 Yes 1.49372918294859 2.33946489823977 C41H54N4O10 CO[C@H]1C[C@H](C)CC2=C(NCC3CCN(CC3)C(=O)c4ccccc4O)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]1O)\C)\C)C2=O KFHYKRCZJMXAPJ-AEGSRMTBSA-N 17-(1-N-(2-hydroxybenzoyl)piperidin-4-methylamino)-17-demethoxygeldana-mycin 1818199 Y 1.01 1.01 1.01 2 7.10258258928571 2 7.3426875 4.82691540774315 3.45555418196337 Yes 2.12489433339692 3.88713331803663 C44H58N4O11 CO[C@H]1C[C@H](C)CC2=C(NCC3CCN(CC3)C(=O)\C=C\c4ccc(O)c(OC)c4)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]1O)\C)\C)C2=O NDHXDKJEFFHULS-VPNDUYSUSA-N 17-(1-N-feruloylpiperidin-4-methylamino)-17-demethoxygeldanamycin 1818207 Y 1.01 1.01 1.01 1 7.06110267857143 1 7.06110267857143 5.23445102660707 5.23445102660707 Yes 1.3489671873286 1.82665165196436 C40H55N5O9 CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)c3ccccn3)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]1O)\C)\C)C2=O UMSQNRJEENYHOM-OTQRCIJPSA-N 17-(6-(Picolinamido)hexylamino)-17-demethoxygeldanamycin 1818214 Y 1.01 1.01 1.01 1 7.28225 1 7.28225 5.62585478141738 5.62585478141738 Yes 1.29442551984346 1.65639521858262 C41H55FN4O9 CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)c3ccc(F)cc3)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]1O)\C)\C)C2=O KBTGIJYHJKBUJY-KPFXSXLESA-N 17-(6-(4-Fluorobenzamido)hexylamino)-17-demethoxygeldanamycin 1818222 Y 1.01 1.01 1.01 1 7.06110267857143 1 7.06110267857143 5.39515435195758 5.39515435195758 Yes 1.30878603612321 1.66594832661385 C39H54N6O9 CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)c3ccncn3)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]1O)\C)\C)C2=O KSDRIAAIHZTSBQ-OHGVIQRNSA-N 17-(6-(Pyrimidine-4-carboxamido)hexylamino)-17-demethoxygeldanamycin 1818237 Y 1.01 1.01 1.01 1 7.2163 1 7.2163 7.4966428128457 7.4966428128457 Yes 0.962604219002495 -0.280342812845699 C45H62N4O11 CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)\C=C\c3cccc(OC)c3OC)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]1O)\C)\C)C2=O JHLUCPUJMMFNBA-CRXDEOGGSA-N 17-(6-(2,3-Dimethoxycinnamamido)hexylamino)-17-demethoxygeldanamycin 1818239 N, Y 1.01 0.51 1.01 2 7.103821875 2 6.99134375 5.76151096036378 4.86706453179235 Yes 1.43646004780326 2.12427921820765 C45H62N4O11 CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)\C=C\c3ccc(OC)c(OC)c3)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]1O)\C)\C)C2=O WINCSMQFWFKTHY-FIEPDTELSA-N 17-(6-(3,4-Dimethoxycinnamamido)hexylamino)-17-demethoxygeldanamycin 1818240 Y 1.01 1.01 1.01 1 7.2163 1 7.2163 6.63045233665522 6.63045233665522 Yes 1.08835711857938 0.58584766334478 C45H62N4O11 CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)\C=C\c3cc(OC)cc(OC)c3)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]1O)\C)\C)C2=O BRDITLRRKYEYNU-COQOUXAWSA-N 17-(6-(3,5-Dimethoxycinnamamido)hexylamino)-17-demethoxygeldanamycin 1795288 N, Y 0.51 0.51 1.01 2 5.1834375 2 5.762 5.90214939307354 5.90214939307354 Yes 0.976254516153384 -0.14014939307354 C31H32N8O3 [O-][N+](=O)c1ccc(cc1)N2CCN(CC(=O)N3CCN(CC3)c4nnc(c5ccccc5)c(n4)c6ccccc6)CC2 CHZXGDFVSZSVRR-UHFFFAOYSA-N 1-[4-(5,6-Diphenyl-1,2,4-triazin-3-yl)piperazin-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone 1784151 Y 0.51 1.01 0.51 2 5.81658854166667 2 5.81658854166666 5.17504080055773 5.67050032233157 Yes 1.02576284472814 0.146088219335095 C25H27F2N5O4 C[C@@H](Nc1cc(F)cc(F)c1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C(=O)N5CCOCC5 UEYMUSHSWAKAJX-MRXNPFEDSA-N (R)-9-(1-(3,5-difluorophenylamino)ethyl)-7-(morpholine-4-carbonyl)-2-morpholino-4H-pyrido[1,2-a]pyrimidin-4-one 1789625 N, Y 0.61 0.41 0.21 5 5.23995 5 6.98159375 5.06114322620863 5.08424515656215 Yes 1.37318196408939 1.89734859343785 C31H28N2O8 COc1cc(ccc1O)c2c3c4cc(OC)c(O)c(CN(C)C)c4OC(=O)c3n5ccc6cc(O)c(OC)cc6c25 JUHDKRDWFHOFEV-UHFFFAOYSA-N 4-((Dimethylamino)methyl)-3,11-dihydroxy-14-(4-hydroxy-3-methoxyphenyl)-2,12-dimethoxy-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one 1789630 N, Y 0.61 0.61 0.21 5 5.01884375 5 6.98159375 5.30403788038464 5.59199835297008 Yes 1.24849710413306 1.38959539702992 C31H28N2O8 COc1cc2c(OC(=O)c3c2c(c4cc(CN(C)C)c(O)c(OC)c4)c5c6cc(OC)c(O)cc6ccn35)cc1O XCJBKHLGUNZTJB-UHFFFAOYSA-N 14-(3-((Dimethylamino)methyl)-4-hydroxy-5-methoxyphenyl)-3,11-dihydroxy-2,12-dimethoxy-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one 1789631 N, Y 0.61 0.61 0.21 5 4.996925 5 6.98159375 5.01740464129787 4.89793117230935 Yes 1.42541687589869 2.08366257769065 C31H28N2O8 COc1cc(ccc1O)c2c3c4cc(OC)c(O)cc4OC(=O)c3n5ccc6c(CN(C)C)c(O)c(OC)cc6c25 GPLLXADEERIILA-UHFFFAOYSA-N 9-Dimethylaminomethyl-3,10-dihydroxy-13-(4-hydroxy-3-methoxy-phenyl)-2,11-dimethoxy-5-oxa-6b-aza-dibenzo[a,i]fluoren-6-one 1819106 Y 0.61 1.01 0.61 5 5.8669375 5 5.8669375 2.51961734044277 2.51961734044277 Yes 2 2.3285033825688 3.34732015955723 C49H63N7O8 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc6ccc(O)cc6)NC1=O)[C@@H](C)CC QRQYZIUFMOWTJV-LRHDSZKYSA-N Reniochalistatin C 1819107 N, Y 0.61 0.61 0.61 5 6.06011160714287 5 6.84168303571429 2.30224272205591 2.30224272205591 Yes 2 2.97174705784482 4.53944031365838 C48H59N7O7 CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]5CCCN5C(=O)[C@@H]6CCCN6C(=O)[C@H](Cc7ccccc7)NC1=O BRPSKRBZKPOURN-YOPQPAPTSA-N Reniochalistatin D 1790885 N, Y 1.01 0.76 1.01 4 5.11159375 4 5.11159375 3.97846136486457 3.97846136486457 Yes 4.61333333333333 1.28481673722977 1.13313238513543 C28H32O11 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]2C[C@H]3O[C@H](C)[C@@]2(O)C4=C3C(=O)c5cc6C[C@H](CC(=O)O)O[C@@H](C)c6c(O)c5C4=O ZJPBUJSZARGKRN-SDBPEBJBSA-N 6-deoxy-13-hydroxy-8,11-dione-dihydrogranaticin B 1790886 N, Y 0.81 0.81 0.81 5 5.640875 5 5.640875 3.07553208619102 3.07553208619102 Yes 5.58666666666667 1.83411352634792 2.56534291380898 C28H30O12 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]2C[C@H]3O[C@H](C)[C@@]2(O)c4c(O)c5C(=O)C6=C([C@@H]7OC(=O)C[C@@H]7O[C@H]6C)C(=O)c5c(O)c34 HLNZYALGGXMQQC-VHAJSWNUSA-N Granaticin B 1792339 N, Y 0.36 0.0475 0.06 80 4.85486654956372 80 5.1565969144358 5.77730390940527 5.78050181896811 No 5.80333333333333 0.892067345695657 -0.623904904532312 C20H10F5N5O5S FC(F)(F)Oc1ccccc1C(=O)Nc2nc(cs2)C(=O)Nc3nc4cc5OC(F)(F)Oc5cc4[nH]3 DVVVOLSRHWJCHV-UHFFFAOYSA-N N-(2,2-Difluoro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]imidazol-6-yl)-2-(2-(trifluoromethoxy)benzamido)thiazole-4-carboxamide 1795521 N, Y 0.676666666666667 0.51 0.51 6 4.93405431547619 6 5.19501450892857 5.60865589315054 6.255625 Yes 0.830454912007765 -1.06061049107143 C34H29F7N6O4 COc1cc2c(Oc3ccc(NC(=O)c4nnn(c5ccccc5C(F)(F)F)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN6CCCC6 XXKOUGFWCFKCQQ-UHFFFAOYSA-N N-(3-Fluoro-4-((6-methoxy-7-(3-(pyrrolidin-1-yl)-propoxy)quinolin-4-yl)oxy)phenyl)-5-(trifluoromethyl)-1-(2-(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carboxamide 1795523 N, Y 0.81 0.21 0.61 5 4.80899077380952 5 4.98848065476191 5.85570641391067 6.4299211151556 Yes 0.775822994624902 -1.44144046039369 C34H32F4N6O5 COc1ccc(cc1)n2nnc(C(=O)Nc3ccc(Oc4ccnc5cc(OCCCN6CCCC6)c(OC)cc45)c(F)c3)c2C(F)(F)F MCDUHIJCTCJBFK-UHFFFAOYSA-N N-(3-Fluoro-4-((6-methoxy-7-(3-(pyrrolidin-1-yl)-propoxy)quinolin-4-yl)oxy)phenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxamide 1779907 N, Y 0.51 0.51 0.76 4 5.44466875 4 5.09834375 3.94805290185107 3.94805290185107 Yes 1.29135649312338 1.15029084814893 C22H18FN5O5S2 COc1c(NS(=O)(=O)c2ccc(F)cc2)cc(cc1C(=O)N)c3ccc4nc(NC(=O)C)sc4n3 CLWBLMPJCULBNA-UHFFFAOYSA-N 5-(2-Acetamidothiazolo[5,4-b]pyridin-5-yl)-3-(4-fluorophenylsulfonylamino)-2-methoxybenzamide 1780314 Y 1.01 1.01 0.343333333333333 3 5.68027083333333 3 5.645 3.58821067012902 3.58821067012902 Yes 1.57320751732702 2.05678932987098 C14H20N2O13P4 OP(=O)(O)C(Nc1ccc(Oc2ccc(NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1)P(=O)(O)O MRMYRLMNICMELP-UHFFFAOYSA-N Oxydiphenyl-4,4`-bis[aminomethylidene(bisphosphonic)]acid 1780315 Y 1.01 1.01 0.343333333333333 3 5.30359375 3 5.30359375 3.67504622131914 3.67504622131914 Yes 1.44313661124412 1.62854752868086 C14H20N2O12P4S OP(=O)(O)C(Nc1ccc(Sc2ccc(NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1)P(=O)(O)O ICVMNIRLRHXBJU-UHFFFAOYSA-N Thiodiphenyl-4,4`-bis[aminomethylidene(bisphosphonic)]acid 1780317 N, Y 1.01 0.343333333333333 0.343333333333333 3 5.7508125 3 5.7508125 4.35205821231053 4.35205821231053 Yes 1.32140063837677 1.39875428768947 C15H22N2O12P4 OP(=O)(O)C(Nc1ccc(Cc2ccc(NC(P(=O)(O)O)P(=O)(O)O)cc2)cc1)P(=O)(O)O ZHHTYWAXFJQRRM-UHFFFAOYSA-N Methylenediphenyl-4,4`-bis[aminomethylidene(bisphosphonic)]acid 1780320 N, Y 1.01 0.51 0.51 2 5.35128125 2 5.35128125 3.63514263016111 3.63514263016111 Yes 1.47209663951008 1.71613861983889 C12H18N2O12P4 OP(=O)(O)C(Nc1cccc2c(NC(P(=O)(O)O)P(=O)(O)O)cccc12)P(=O)(O)O CAMMZUPTZBEGGL-UHFFFAOYSA-N Naphthalene-1,5-bis[aminomethylidene(bisphosphonic)]acid 1781422 Y 1.01 1.01 0.0377777777777778 36 5.46346875 36 5.46346875 5.01717870117282 5.01717870117282 No 1.08895239245173 0.446290048827179 C35H37N13O4 O=C(Nc1ccc(cc1)n2cc(CNC(=O)c3cccc(n3)C(=O)NCc4cn(nn4)c5ccc(NC(=O)[C@@H]6CCCN6)cc5)nn2)[C@@H]7CCCN7 ZFPODDZWXJCHIY-VMPREFPWSA-N N2,N6-bis((1-(4-((S)-pyrrolidine-2-carboxamido)phenyl)-1H-1,2,3-triazol-4-yl)methyl)pyridine-2,6-dicarboxamide 1790004 N, Y 0.867142857142857 0.438571428571429 0.581428571428571 7 5.96923214285714 7 6.06368861607143 3.75737681513787 4.16220949985814 Yes 1.45684368273103 1.90147911621329 C22H17N5O6 [O-][N+](=O)c1ccccc1\C=C/c2ncc([N+](=O)[O-])n2CCOC(=O)c3c[nH]c4ccccc34 MMHPZJIEUOSIDD-KTKRTIGZSA-N (Z)-2-(5-nitro-2-(2-nitrostyryl)-1H-imidazol-1-yl)ethyl 1Hindole-3-carboxylate 1790005 N, Y 0.867142857142857 0.581428571428571 0.581428571428571 7 5.32362797619048 7 5.50711569940476 3.78063868033146 3.37170178658169 Yes 1.63333415823468 2.13541391282307 C22H17N5O6 [O-][N+](=O)c1cccc(\C=C/c2ncc([N+](=O)[O-])n2CCOC(=O)c3c[nH]c4ccccc34)c1 UOHLNMCEVYEYFD-HJWRWDBZSA-N (Z)-2-(5-nitro-2-(3-nitrostyryl)-1H-imidazol-1-yl)ethyl 1Hindole-3-carboxylate 1819696 N, Y 0.61 0.41 0.61 5 5.71149642857143 5 5.09296428571429 6.12725270539698 6.12725270539698 Yes 0.831198667753384 -1.03428841968269 C35H52O9 C[C@H](CC(=O)[C@H](O)C(=C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](CC[C@@]45C[C@]35[C@@H](O)C[C@]12C)O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O YLUFIQVDBFZELV-PKQRHZCNSA-N Cimifoetidanoside E 1792042 N, Y 1.01 0.61 0.61 5 5.18754464285715 5 5.18754464285715 5.17771397347205 5.17771397347205 Yes 1.001898650531 0.00983066938509936 C37H58O11 C[C@@H]1[C@H]2OC(C)(C)[C@H](O)[C@]2(O)O[C@H]3C[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)[C@H](CC[C@@]67C[C@@]57C[C@@H](OC(=O)C)[C@]4(C)[C@@H]13)O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O CXMFZKKIWJFZLS-CUZVKBEPSA-N Cimifoetidanoside H 1789652 N, Y 0.0869230769230769 0.240769230769231 0.240769230769231 13 5.31354919871795 13 5.50690625 5.29611398041105 5.43318446516581 Yes 1.01356879842878 0.0737217848341905 C16H15FIN5O3 C[C@H](O)CONC(=O)c1ncc2cncn2c1Nc3ccc(I)cc3F AWWCYHAGTSTCON-VIFPVBQESA-N (S)-5-(2-fluoro-4-iodophenylamino)-N-(2-hydroxypropoxy)imidazo[1,5-a]pyrazine-6-carboxamide 1819790 N, Y 0.51 0.343333333333333 0.676666666666667 6 5.48130208333333 6 5.80090625 6.25663778515792 6.25663778515792 Yes 5.11333333333333 0.927160313445184 -0.45573153515792 C32H32O8 COc1cccc2c1C(=O)C3=C(C[C@H](C)O[C@@H]3C)C2(OC)c4ccc5cc6C[C@](C)(O)CC(=O)c6c(O)c5c4O HCQUPSKUOXQBMU-GLDMDUAVSA-N Karwinaphthopyranone B1 1795554 Y 1.01 1.01 1.01 4 5.62949553571429 4 5.62949553571429 5.40444142020499 5.40444142020499 Yes 6.71666666666667 1.04164243776756 0.2250541155093 C41H46N5O9S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2ccc(C)cc2)\CCOC3CC(C)(C)N([O])C(C)(C)C3)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O DNQSIXXYOLDGHA-RWYGWLOXSA-N NA 1795555 Y 1.01 1.01 1.01 4 5.62949553571429 4 5.62949553571429 6.70466129935635 6.70466129935635 Yes 6.29333333333333 0.839639063684652 -1.07516576364206 C42H48N5O9S CC[C@@]1(OC(=O)[C@@H](C)N\C(=N\S(=O)(=O)c2ccc(C)cc2)\CCOC3CC(C)(C)N([O])C(C)(C)C3)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O OXTWYJABJAIQOH-CBWMPJGPSA-N NA 1795556 Y 1.01 1.01 1.01 4 5.99496875 4 5.99496875 6.04328575996737 6.04328575996737 Yes 6 0.992004844403116 -0.04831700996737 C44H52N5O9S CC[C@@]1(OC(=O)[C@H](N\C(=N\S(=O)(=O)c2ccc(C)cc2)\CCOC3CC(C)(C)N([O])C(C)(C)C3)C(C)C)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O ZDCUMVPOBKKFSX-JGKJRKSSSA-N NA 1795691 Y 1.01 1.01 1.01 4 5.57989732142857 4 5.57989732142857 4.83816871400577 4.83816871400577 Yes 7.19666666666667 1.15330771853317 0.7417286074228 C36H44N5O9S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)CC)\CCOC2CC(C)(C)N([O])C(C)(C)C2)C(=O)OCC3=C1C=C4N(Cc5cc6ccccc6nc45)C3=O YNCRNXGEQXPYFX-BHVANESWSA-N NA 1795692 Y 1.01 1.01 1.01 4 5.86790625 4 5.86790625 4.65835851749584 4.65835851749584 Yes 6.99 1.25965106119706 1.20954773250416 C38H48N5O9S CCCCS(=O)(=O)\N=C(/CCOC1CC(C)(C)N([O])C(C)(C)C1)\NCC(=O)O[C@]2(CC)C(=O)OCC3=C2C=C4N(Cc5cc6ccccc6nc45)C3=O XNFDKAZWVGMYOP-LHEWISCISA-N NA 1795693 Y 1.01 1.01 1.01 4 6.15943303571429 4 6.15943303571429 6.83622285726118 6.83622285726118 Yes 6.87333333333333 0.900999450182051 -0.676789821546889 C41H46N5O10S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2ccc(OC)cc2)\CCOC3CC(C)(C)N([O])C(C)(C)C3)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O VOXMOEBDSKSVTG-RWYGWLOXSA-N NA 1795694 Y 1.01 1.01 1.01 4 5.63846428571429 4 5.63846428571429 4.22196875 4.22196875 Yes 7.02 1.33550592616639 1.41649553571429 C40H43ClN5O9S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2ccc(Cl)cc2)\CCOC3CC(C)(C)N([O])C(C)(C)C3)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O BSKJQQMCYLQNLK-FAIXQHPJSA-N NA 1795695 Y 1.01 1.01 1.01 4 5.63846428571429 4 5.63846428571429 4.51551041666667 4.51551041666667 Yes 6.85333333333333 1.24868813609704 1.12295386904762 C40H43FN5O9S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2ccc(F)cc2)\CCOC3CC(C)(C)N([O])C(C)(C)C3)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O UDIIFPLJDBKMOA-FAIXQHPJSA-N NA 1795697 Y 1.01 1.01 1.01 4 5.6268125 4 5.6268125 5.98388264352812 5.98388264352812 Yes 6.14666666666667 0.940328016975014 -0.35707014352812 C45H54N5O9S CC[C@@]1(OC(=O)[C@@H](CC(C)C)N\C(=N\S(=O)(=O)c2ccc(C)cc2)\CCOC3CC(C)(C)N([O])C(C)(C)C3)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O XIQNXXWQVRZIFO-NNXWDSAPSA-N NA 1795698 Y 1.01 1.01 1.01 4 5.6268125 4 5.6268125 3.97867431019478 3.97867431019478 Yes 6 1.41424305215989 1.64813818980522 C45H54N5O9S CCC(C)[C@@H](N\C(=N\S(=O)(=O)c1ccc(C)cc1)\CCOC2CC(C)(C)N([O])C(C)(C)C2)C(=O)O[C@]3(CC)C(=O)OCC4=C3C=C5N(Cc6cc7ccccc7nc56)C4=O YASNFNFCJZXGNN-OEKBQEHPSA-N NA 1795700 Y 1.01 1.01 1.01 4 5.90103125 4 5.90103125 5.46335163013251 5.46335163013251 Yes 6.25666666666667 1.08011192570025 0.43767961986749 C44H46N5O9S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2ccc3ccccc3c2)\CCOC4CC(C)(C)N([O])C(C)(C)C4)C(=O)OCC5=C1C=C6N(Cc7cc8ccccc8nc67)C5=O OPJYYPSWRWZCNK-SJARJILFSA-N NA 1795701 N, Y 1.01 0.51 1.01 4 5.86827678571429 4 5.86827678571429 4.07674250914243 4.07674250914243 Yes 7.12 1.43945239920211 1.79153427657186 C38H42N5O9S2 CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2cccs2)\CCOC3CC(C)(C)N([O])C(C)(C)C3)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O NKFRLXZFPLWUOI-LHEWISCISA-N NA 1795704 N, Y 1.01 0.51 1.01 4 5.63846428571429 4 5.63846428571429 4.15206247003572 4.15206247003572 Yes 7.03 1.35799119748451 1.48640181567857 C41H44N5O9S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2ccc(C)cc2)\CCOCC3=CC(C)(C)N([O])C3(C)C)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O HHYRSULYZBGOJU-RWYGWLOXSA-N NA 1795705 N, Y 1.01 0.26 1.01 4 6.20365178571429 4 6.20365178571429 6.05613113092748 6.05613113092748 Yes 6.89333333333333 1.02435889375536 0.14752065478681 C41H44N5O10S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2ccc(OC)cc2)\CCOCC3=CC(C)(C)N([O])C3(C)C)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O FCEBIWBRNNZYLX-RWYGWLOXSA-N NA 1795706 N, Y 1.01 0.51 1.01 4 5.63846428571429 4 5.63846428571429 4.15206247003572 4.15206247003572 Yes 6.96 1.35799119748451 1.48640181567857 C40H41FN5O9S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2ccc(F)cc2)\CCOCC3=CC(C)(C)N([O])C3(C)C)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O IRROIWOAFUUFRO-FAIXQHPJSA-N NA 1795736 N, Y 1.01 0.343333333333333 0.51 6 6.80603125 6 6.80603125 5.16685684452465 5.16685684452465 Yes 5.03 1.31724788489396 1.63917440547535 C26H28Cl2N5O11PS2 CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCCS(=O)(=O)c3ccc(Cl)cc3)OCCS(=O)(=O)c4ccc(Cl)cc4)O2)C(=O)NC1=O LPFKNDQRVVBYBC-RBZQAINGSA-N ((2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl bis(2-(4-chlorophenylsulfonyl)ethyl)phosphate 1795740 N, Y 1.01 0.176666666666667 0.51 6 6.80603125 6 6.80603125 5.40218693850389 5.40218693850389 Yes 4.8225 1.25986592605492 1.40384431149611 C30H38N5O11PS2 CCC(CS(=O)(=O)c1ccccc1)OP(=O)(OC[C@H]2O[C@H](C[C@@H]2N=[N+]=[N-])N3C=C(C)C(=O)NC3=O)OC(CC)CS(=O)(=O)c4ccccc4 RQMYDYNNDMLKPK-ULTVYGBASA-N ((2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl bis(1-(phenylsulfonyl)butan-2-yl)phosphate 1795741 N, Y 1.01 0.21 0.81 5 6.80603125 5 6.80603125 4.85941383409856 4.85941383409856 Yes 4.44333333333333 1.40058687783329 1.94661741590144 C30H38N5O11PS2 CC(OP(=O)(OC[C@H]1O[C@H](C[C@@H]1N=[N+]=[N-])N2C=C(C)C(=O)NC2=O)OC(C)C(C)S(=O)(=O)c3ccccc3)C(C)S(=O)(=O)c4ccccc4 FWKFZBOTDMHNLP-ISMLXNILSA-N ((2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl bis(3-(phenylsulfonyl)butan-2-yl)phosphate 1795742 N, Y 1.01 0.843333333333333 0.676666666666667 6 6.41960714285714 6 5.68798214285714 6.20937911274 6.20937911274 Yes 4.695 0.916030739882979 -0.52139696988286 C38H38N5O11PS2 CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(OCC(c3ccccc3)S(=O)(=O)c4ccccc4)OCC(c5ccccc5)S(=O)(=O)c6ccccc6)O2)C(=O)NC1=O JIFZVHJFXHETEF-IPEWHYDHSA-N ((2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl bis(2-phenyl-2-(phenylsulfonyl)ethyl)phosphate 1819962 N, Y 0.896792452830189 0.859056603773585 0.632641509433962 53 5.54500505390836 53 5.96986791537267 6.40951450731961 7.48101823705974 Yes 0.798002053490383 -1.51115032168707 C18H16O4S COc1ccc(\C=C\C(=O)c2cc3SCOc3cc2OC)cc1 YWGYDUVHBPEACG-VMPITWQZSA-N (E)-1-(6-methoxybenzo[d][1,3]oxathiol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one 1778715 N, Y 0.795714285714286 0.152857142857143 0.402857142857143 28 4.75791183035714 28 5.2637265625 2.72911530415909 2.72911530415909 Yes 1.92873000069958 2.53461125834091 C22H32N2O6 C[C@@]12CC\C=C(\COC(=O)NCCN3CCOCC3)/CC[C@@H]4[C@H](OC(=O)C4=C)[C@@H]1O2 SPZJKUBWCKFMLK-YUPLBTLJSA-N ((1aR,7aS,10aS,10bS,E)-1a-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]-cyclodeca[1,2-b]furan-5-yl)-methyl(2-morpholinoethyl)carbamate 1787107 N, Y 0.21 0.21 0.21 5 4.16014375 5 5.054921875 3.5680674202665 3.5680674202665 Yes 1.41671142374951 1.4868544547335 C30H25N3O7 COc1ccc(\C=C\C(=O)c2cccc(c2)n3cc(COC4=CC(=O)Oc5ccccc45)nn3)c(OC)c1OC GASHLVRXZIPQLU-ACCUITESSA-N (E)-4-((1-(3-(3-(2,3,4-trimethoxyphenyl)acryloyl)phenyl)-1H-1,2,3-triazol-4-yl)methoxy)-2H-chromen-2-one 1788941 N, Y 0.0626315789473684 0.378421052631579 0.0626315789473684 38 6.14505098684211 38 6.07302232142858 5.08318348498391 5.08318348498391 No 1.19472813432148 0.989838836444671 C22H31IO6 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C\C=C\3/[C@@H](COC3=O)OC(=O)CI)C(=C)CC[C@H]12 FZTMDGGQRLSMJB-FRCKFQSDSA-N Andrographolide-14alpha-O-iodoacetate 1795780 N, Y 0.51 0.76 0.26 4 5.5855078125 4 5.671859375 4.88288418490193 4.88288418490193 Yes 1.16157974676885 0.78897519009807 C26H29N7O3S CCN(CC)CCNc1nc(nc2ccsc12)c3ccc(NC(=O)N\N=C\c4ccc(O)cc4O)cc3 DQBQKNODBCXJNA-LQKURTRISA-N (E)-N-(4-(4-((2-(diethylamino)ethyl)amino)thieno[3,2-d]pyrimidin-2-yl)phenyl)-2-(2,4-dihydroxy benzylidene)hydrazinecarboxamide 1795893 Y 0.51 1.01 0.26 4 5.896503125 4 5.7086 4.11958242500452 4.11958242500452 Yes 1.38572297166593 1.58901757499548 C25H24N6O4S COc1cc(\C=N\NC(=O)Nc2ccc(cc2)c3nc(N4CCOCC4)c5sccc5n3)ccc1O OAMQWQUNJMAPFL-CVKSISIWSA-N (E)-2-(4-hydroxy-3-methoxybenzylidene)-N-(4-(4-morpholinothieno[3,2-d]pyrimidin-2-yl)phenyl)hydrazinecarboxamide 1778654 N, Y 1.01 0.51 0.76 4 5.07309375 4 5.07309375 6.36977031812012 6.36977031812012 Yes 0.796432759210884 -1.29667656812012 C39H36FN7O7 COc1cc2c(Oc3ccc(NC(=O)C4=NN(C(=O)c5ccccc45)c6ccc(cc6)[N+](=O)[O-])cc3F)ccnc2cc1OCCCN7CCN(C)CC7 MUBFDABFGFIZBC-UHFFFAOYSA-N N-(3-Fluoro-4-((6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinolin-4-yl)oxy)phenyl)-3-(4-nitrophenyl)-4-oxo-3,4-dihydrophthalazine-1-carboxamide 1782713 N, Y 0.867142857142857 0.438571428571429 0.867142857142857 7 3.27939757653061 7 5.17645803571429 2.13845238095238 2.13845238095238 Yes 2.4206562099872 3.03800565476191 C18H19N5O4 COc1cc(cc(OC)c1OC)C(=O)n2nc(Nc3ccccc3)nc2N NWWKEGGBLFMMNL-UHFFFAOYSA-N (3-(Phenylamino)-5-amino-1H-1,2,4-triazol-1-yl)(3,4,5-trimethoxyphenyl)Methanone 1782715 N, Y 0.829444444444444 0.301666666666667 0.343333333333333 72 4.43759792493386 72 5.27964019423559 2.08228813115779 2.07143942500558 Yes 2 2.54877846317971 3.20820076923001 C19H21N5O4 COc1cc(cc(OC)c1OC)C(=O)n2nc(Nc3ccc(C)cc3)nc2N JEUKFJYLKNNCEE-UHFFFAOYSA-N (3-(4-Tolylamino)-5-amino-1H-1,2,4-triazol-1-yl)(3,4,5-trimethoxyphenyl)Methanone 1782716 N, Y 1.01 0.53 0.97 25 5.95456547619048 25 6.78115977443609 2.31203551418948 2.13097227917691 Yes 3.18219051495842 4.65018749525918 C19H21N5O4 COc1cc(cc(OC)c1OC)C(=O)n2nc(Nc3cccc(C)c3)nc2N HMGJQUKXGPEUPT-UHFFFAOYSA-N (3-(3-Tolylamino)-5-amino-1H-1,2,4-triazol-1-yl)(3,4,5-trimethoxyphenyl)Methanone 1782730 N, Y 1.01 0.9475 1.01 16 5.16582198660714 16 5.37687678571428 6.01596446812481 5.91812493967791 Yes 0.908543979811097 -0.541248153963632 C20H18ClNO4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3ccccc3Cl BNPFPGUPVCSVTK-UHFFFAOYSA-N (1-(2-Chlorophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782731 N, Y 1.01 0.977741935483871 1.01 31 5.80784551375426 31 5.82693392857142 6.22734723765155 6.16394353374943 Yes 0.94532565015679 -0.337009605178008 C20H18ClNO4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3cccc(Cl)c3 QLDQZDWSHZLWMQ-UHFFFAOYSA-N (1-(3-Chlorophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782732 N, Y 1.01 0.977741935483871 1.01 31 5.70610334785564 31 5.71050625 6.1356825367788 6.36947493529346 Yes 0.896542699046966 -0.65896868529346 C20H18ClNO4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3ccc(Cl)cc3 CCAVMIQQQISYAK-UHFFFAOYSA-N (1-(4-Chlorophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782733 N, Y 1.01 0.816451612903226 1.01 31 6.11803058181931 31 6.13616439176245 6.33640103154516 7.29953878271036 Yes 0.840623575601314 -1.16337439094791 C20H18FNO4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3ccccc3F HVWPALKTUKWSCO-UHFFFAOYSA-N (1-(2-Fluorophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782736 Y 1.01 1.01 1.01 31 5.85674630762576 31 5.88791439176245 6.04883777770769 7.435311512113 Yes 0.791885367838367 -1.54739712035055 C20H18FNO4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3cccc(F)c3 GWDPBAKIDKDGGZ-UHFFFAOYSA-N (1-(3-Fluorophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782737 N, Y 1.01 0.590645161290323 1.01 31 5.46571808181931 31 5.48385189176245 5.85800064854056 7.39245544937702 Yes 0.741817374391426 -1.90860355761457 C20H18FNO4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3ccc(F)cc3 JCOVZGDNVXHZQV-UHFFFAOYSA-N (1-(4-Fluorophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782741 Y 1.01 1.01 1.01 15 7.020625 15 7.020625 5.8626756834743 5.8626756834743 Yes 1.19751208817328 1.1579493165257 C20H20N2O4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3ccccc3N BPXDQMUQKGJROT-UHFFFAOYSA-N (1-(2-Aminophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1782743 Y 1.01 1.01 1.01 31 5.78318153801843 31 5.80684285714285 5.26318661872272 5.8626756834743 Yes 0.990476562350391 -0.0558328263314456 C20H20N2O4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3ccc(N)cc3 OIQCJIXFJXULMT-UHFFFAOYSA-N (1-(4-Aminophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782746 N, Y 1.01 0.848709677419355 1.01 31 5.48197752882391 31 5.49020367747674 6.28524936027869 6.699 Yes 0.819555706445252 -1.20879632252326 C22H24N2O4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3cccc(c3)N(C)C QFRSPHZFOYSKCL-UHFFFAOYSA-N (1-(3-(Dimethylamino)-phenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1782748 N, Y 0.949393939393939 0.555454545454546 0.949393939393939 33 5.18143804112554 33 5.26025401785714 5.79254137062096 6.56952083333333 Yes 0.800705888801958 -1.30926681547619 C21H22N2O6S COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3cccc(NS(=O)(=O)C)c3 OYSWJDZJQQPEGS-UHFFFAOYSA-N N-(3-(3-(3,4,5-Trimethoxybenzoyl)-1H-pyrrol-1-yl)phenyl)-methanesulfonamide 1782752 Y 1.01 1.01 1.01 15 5.0910375 15 5.0910375 5.68875507436089 5.68875507436089 Yes 0.894929986166078 -0.597717574360891 C21H21NO4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3ccccc3C NEFXJDKLMUVUAX-UHFFFAOYSA-N (1-(2-Tolyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1782753 N, Y 1.01 0.493870967741936 1.01 31 5.93882695278705 31 5.95199564176245 6.39054810163413 6.58098762537676 Yes 0.904422858783555 -0.62899198361431 C21H21NO4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3cccc(C)c3 SPFVIXMSJRUGPX-UHFFFAOYSA-N (1-(3-Tolyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1782755 N, Y 1.01 0.799473684210526 0.931052631578947 38 5.37115745617498 38 5.67843961038961 5.11501325541272 6.05908717948718 Yes 6.042 0.937177406790541 -0.380647569097569 C21H21NO5 COc1ccccc1n2ccc(c2)C(=O)c3cc(OC)c(OC)c(OC)c3 LCDQJPXLCKTYMS-UHFFFAOYSA-N (1-(2-Methoxyphenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782756 N, Y 1.01 0.746842105263158 0.931052631578947 38 5.4502647947995 38 5.7451786525974 5.71056752479444 6.15202051282051 Yes 6.178 0.933868578725433 -0.406841860223109 C21H21NO5 COc1cccc(c1)n2ccc(c2)C(=O)c3cc(OC)c(OC)c(OC)c3 LLRSQVPCUDDGLA-UHFFFAOYSA-N (1-(3-Methoxyphenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782757 N, Y 1.01 0.852105263157895 0.931052631578947 38 5.27557232761772 38 5.39925951199184 6.32986056253646 6.998 Yes 6.998 0.771543228349791 -1.59874048800816 C21H21NO5 COc1ccc(cc1)n2ccc(c2)C(=O)c3cc(OC)c(OC)c(OC)c3 CAKJYFONPZWJQO-UHFFFAOYSA-N (1-(4-Methoxyphenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782760 N, Y 1.01 0.977741935483871 1.01 31 5.95751516897081 31 6.04560044642857 7.05692056809362 6.7780968013468 Yes 0.891931853972241 -0.73249635491823 C20H19NO5 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3ccccc3O NJXZETAWZTUANT-UHFFFAOYSA-N (1-(2-Hydroxyphenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1782762 N, Y 1.01 0.977741935483871 1.01 31 5.84639549731183 31 5.93077678571429 6.28793564981382 6.54663560548517 Yes 0.905927432518945 -0.615858819770879 C20H19NO5 COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)c3ccc(O)cc3 JLFNTCPAMIQJIC-UHFFFAOYSA-N (1-(4-Hydroxyphenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1782764 Y 1.01 1.01 1.01 31 5.45499749423963 31 5.49373482142857 5.78746597005894 6.07495833333334 Yes 0.904324691625358 -0.581223511904768 C21H22N2O5 COc1ccc(cc1N)n2ccc(c2)C(=O)c3cc(OC)c(OC)c(OC)c3 WDUGDKBLFNPWHJ-UHFFFAOYSA-N (1-(3-Amino-4-methoxyphenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1782766 N, Y 1.01 0.816451612903226 1.01 31 5.17318447580645 31 5.18263125 5.36468260250201 5.75107916666667 Yes 0.901158043526613 -0.568447916666672 C22H23NO6 COc1ccc(cc1OC)n2ccc(c2)C(=O)c3cc(OC)c(OC)c(OC)c3 KVTORNSJORVKOC-UHFFFAOYSA-N (1-(3,4-Dimethoxyphenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1782772 Y 1.01 1.01 1.01 15 5.650625 15 5.650625 6.10025734568776 6.10025734568776 Yes 0.926292888937611 -0.44963234568776 C21H21NO4 COc1cc(cc(OC)c1OC)C(=O)c2ccn(Cc3ccccc3)c2 FMQDRARKOKSTNM-UHFFFAOYSA-N (1-Benzyl-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone 1782773 Y 1.01 1.01 1.01 15 5.64109375 15 5.64109375 6.69029950183302 6.69029950183302 Yes 0.843175069883559 -1.04920575183302 C20H19NO6S COc1cc(cc(OC)c1OC)C(=O)c2ccn(c2)S(=O)(=O)c3ccccc3 ICYIWGRUTFHYMR-UHFFFAOYSA-N (1-(Phenylsulfonyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone 1786865 N, Y 1.01 0.41 0.21 5 6.4355625 5 6.4355625 3.84588113564899 3.84588113564899 Yes 1.6733648994885 2.58968136435101 C27H33NO9 COc1c(O)c(CN2CCC(Cc3ccccc3)CC2)c4C(=O)O[C@@H]5[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]5c4c1O CWRHIBCQSUKTCK-AFOYLGMVSA-N (2R,3S,4S,4aR,10bS)-7-((4-benzylpiperidin-1-yl)methyl)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-2,3,4,4a-tetrahydropyrano[3,2-c]isochromen-6(10bH)-one 1786866 N, Y 1.01 0.21 0.21 5 6.37046875 5 6.37046875 2.94714124626128 2.94714124626128 Yes 2.16157564829359 3.42332750373872 C22H30N2O11 CCOC(=O)N1CCN(Cc2c(O)c(OC)c(O)c3[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(=O)c23)CC1 WTECHSWBOBKVRQ-NSJDZECESA-N ethyl 4-(((2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c]isochromen-7-yl)methyl)piperazine-1-carboxylate 1786878 N, Y 1.01 0.343333333333333 1.01 3 5.09645982142857 3 5.77138839285714 5.83126745275277 5.83126745275277 Yes 0.989731381662598 -0.0598790598956302 C26H25NO8 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NCc4occc4)c5cc6OCOc6cc25 XIKUKJMJYCWEMF-QQJYNPJZSA-N 4beta-N-[{Furan-2-yl}methyl]-amido-4'-demethyl-4-desoxypodophyllotoxin 1786879 N, Y 1.01 0.343333333333333 1.01 3 6.35937202380953 3 5.55039285714286 5.6912335676243 5.6912335676243 Yes 0.975253043332707 -0.14084071048144 C27H27NO8 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NCc4occc4)c5cc6OCOc6cc25 LMHISDJKTGLVSH-LVEBQJTPSA-N 4beta-N-[{Furan-2-yl}methyl]-amido-4-desoxy-podophyllotoxin 1789025 N, Y 0.71 0.06 0.06 20 5.48169325892857 20 5.78889285714286 6.00812673319607 6.00812673319607 No 0.96351044413862 -0.21923387605321 C27H37NO4 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 GWHFPFLQUUFTCA-AUGGPXOQSA-N (5beta,7alpha,9beta,10alpha)-7,14-Dihydroxykaur-17-(4-methyl)aniline-3,15-dione 1789034 N, Y 0.343333333333333 0.51 0.343333333333333 6 5.79969791666667 6 5.88335714285714 6.37802927696752 6.37802927696752 Yes 0.922441225552735 -0.494672134110377 C27H37NO5 COc1ccc(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 YMEPPTKEHNUPIS-AUGGPXOQSA-N (5beta,7alpha,9beta,10alpha)-7,14-Dihydroxykaur-17-(4-methoxy)aniline-3,15-dione 1789037 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 6 7.068125 6 7.068125 5.50534782667091 5.50534782667091 Yes 1.28386529289905 1.56277717332909 C32H39NO6S CC1(C)[C@H]2C[C@@H](O)[C@@]34[C@H](O)[C@@H](CC[C@H]3[C@]2(C)CCC1=O)C(CNc5ccc(cc5)S(=O)(=O)c6ccccc6)C4=O VZGPZYKKTVJZGD-IELRVHLSSA-N (5beta,7alpha,9beta,10alpha)-7,14-Dihydroxykaur-17-(4-phenylsulfonyl)aniline-3,15-dione 1820648 N, Y 0.21 0.81 0.21 5 5.36848660714286 5 5.36848660714286 4.52448978331149 4.52448978331149 Yes 1.18653966839409 0.84399682383137 C29H38N2O2 CCCCC(CC)CNCCCO\N=C(/c1ccc(OC)cc1)\c2cccc3ccccc23 DLKIVPDCDIXFEY-OWWNRXNESA-N (4-methoxyphenyl)(naphthalen-1-yl)methanone O-3-(2-ethylhexylamino)propyl oxime 1795942 N, Y 0.76 0.26 0.51 4 5.65900148809524 4 5.65900148809523 4.9553558204553 4.9553558204553 Yes 5.42333333333333 1.14199700145353 0.703645667639934 C27H34FN CC(C)c1ccc2c(CC[C@H]3[C@](C)(C\N=C\c4cccc(F)c4)CCC[C@]23C)c1 HUJCQIMWAIILDP-MTFBIFNKSA-N N-(3-fluorobenzylidene)-1-((1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)methanamine 1785209 N, Y 0.71 0.61 0.11 10 5.6052634375 10 5.80985694444444 3.67410667741974 3.38230644130645 Yes 1.7177204506048 2.42755050313799 C27H34N6O7 CCOC(=O)N1CCN(CC1)C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N[C@@H]3CCOC3)nc(n2)c4ccccc4 TUFDACIRTOGMHR-UXHICEINSA-N (S)-5-(4-(ethoxycarbonyl)piperazin-1-yl)-5-oxo-4-(2-phenyl-6-((R)-tetrahydrofuran-3-ylamino)pyrimidine-4-carboxamido)pentanoic acid 1794589 N, Y 0.343333333333333 0.676666666666667 1.01 3 8.0461547914611 3 8.15325 6.17546479617673 6.17546479617673 Yes 1.32026499528387 1.97778520382327 C18H18N2O4Se COc1ccc(cc1)C2=N[Se]N=C2c3cc(OC)c(OC)c(OC)c3 WTQMHFGERXJKPN-UHFFFAOYSA-N 3-(4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794590 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.32542359078401 3 6.74313020833333 4.72736595164598 4.72736595164598 Yes 1.42640326078109 2.01576425668735 C25H24N2O5Se COc1ccc(cc1OCc2ccccc2)C3=N[Se]N=C3c4cc(OC)c(OC)c(OC)c4 HYYGGWJVOFXSMM-UHFFFAOYSA-N 3-[3-(benzyloxy)-4-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794591 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.8091610850772 3 6.74313020833333 4.71761694800792 4.71761694800792 Yes 1.42935093769763 2.02551326032541 C18H17N3O6Se COc1cc(cc(OC)c1OC)C2=N[Se]N=C2c3ccc(OC)c(c3)[N+](=O)[O-] WYYOJHPQYVRVKN-UHFFFAOYSA-N 3-(4-Methoxy-3-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794592 N, Y 0.343333333333333 0.343333333333333 0.676666666666667 3 6.84556020467712 3 7.13956645315735 5.08920696442552 5.08920696442552 Yes 1.40288388801324 2.05035948873183 C21H18N2O3Se COc1cc(cc(OC)c1OC)C2=N[Se]N=C2c3ccc4ccccc4c3 IZQGNHQSGQDNOX-UHFFFAOYSA-N 3-(naphthalen-2-yl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794593 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.64103023712399 3 6.74313020833333 4.76170297272437 4.76170297272437 Yes 1.41611735275359 1.98142723560896 C24H22N2O4Se COc1cc(cc(OC)c1OC)C2=N[Se]N=C2c3cccc(OCc4ccccc4)c3 PPFAHINUAQVYFU-UHFFFAOYSA-N 3-[3-(benzyloxy)phenyl]-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794594 N, Y 0.343333333333333 0.676666666666667 1.01 3 7.43865190739081 3 7.53997202380952 5.14698339025217 5.14698339025217 Yes 1.46493031978487 2.39298863355735 C19H20N2O4Se CCOc1ccc(cc1)C2=N[Se]N=C2c3cc(OC)c(OC)c(OC)c3 NCRIOCCGCWVZAX-UHFFFAOYSA-N 3-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794595 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.8701080089263 3 6.88955949145963 4.67229906310586 4.67229906310586 Yes 1.47455447487556 2.21726042835377 C18H17BrN2O4Se COc1ccc(cc1Br)C2=N[Se]N=C2c3cc(OC)c(OC)c(OC)c3 MPPHFADSKPEVFQ-UHFFFAOYSA-N 3-(3-bromo-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794598 N, Y 0.343333333333333 0.343333333333333 0.676666666666667 3 4.5615524488087 3 5.59732349537037 4.89794890411753 4.89794890411753 Yes 1.14278927872541 0.69937459125284 C17H16N2O4Se COc1cc(cc(OC)c1OC)C2=N[Se]N=C2c3cccc(O)c3 MMWNZVOEWORKAV-UHFFFAOYSA-N 3-(3-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794760 N, Y 0.719302325581395 0.858837209302326 0.0448837209302326 86 5.60209532457279 86 5.5732939768723 5.96742591254291 6.78433088369536 No 0.821495011433844 -1.21103690682306 C18H18N2O5Se COc1ccc(cc1O)C2=N[Se]N=C2c3cc(OC)c(OC)c(OC)c3 QMCBKLNCAHOQJP-UHFFFAOYSA-N 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794761 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 4.29988192411734 3 5.20481770833333 4.6626406696683 4.6626406696683 Yes 1.11628111130073 0.54217703866503 C17H16N2O4Se COc1cc(cc(OC)c1OC)C2=N[Se]N=C2c3ccc(O)cc3 PJNXMZYGOQZUNE-UHFFFAOYSA-N 3-(4-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794762 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.0400048350772 3 5.20481770833333 4.6953064112518 4.6953064112518 Yes 1.10851502595454 0.50951129708153 C17H15BrN2O4Se COc1cc(cc(OC)c1OC)C2=N[Se]N=C2c3ccc(O)c(Br)c3 QPNHXCAAAGMBMK-UHFFFAOYSA-N 3-(3-bromo-4-hydroxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794763 Y 0.343333333333333 1.01 1.01 3 8.11890329303821 3 8.15325 6.8071383398571 6.8071383398571 Yes 1.19775000785002 1.3461116601429 C18H19N3O4Se COc1ccc(cc1N)C2=N[Se]N=C2c3cc(OC)c(OC)c(OC)c3 SPUIUNSWJMYBNV-UHFFFAOYSA-N 3-(3-amino-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794764 N, Y 0.343333333333333 0.343333333333333 0.676666666666667 3 6.93184182692344 3 6.61106940310846 5.40642293891626 5.40642293891626 Yes 1.22281765185646 1.2046464641922 C19H21N3O4Se CCOc1ccc(cc1N)C2=N[Se]N=C2c3cc(OC)c(OC)c(OC)c3 NLVAZKXMWJYJOK-UHFFFAOYSA-N 3-(3-amino-4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794765 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 6.4208811587834 3 6.99313717003105 4.88724920358339 4.88724920358339 Yes 1.43089432904375 2.10588796644767 C19H21N3O4Se CNc1cc(ccc1OC)C2=N[Se]N=C2c3cc(OC)c(OC)c(OC)c3 JGALSNJJTLQUHH-UHFFFAOYSA-N 3-[3-(N-methylamino)-4-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)-1,2,5-selenadiazole 1794766 N, Y 0.343333333333333 0.343333333333333 0.676666666666667 3 4.78890452643523 3 5.59732349537037 4.80755413145698 4.80755413145698 Yes 1.16427674911568 0.78976936391339 C16H12N2O3Se COc1ccc(cc1)C2=N[Se]N=C2c3ccc4OCOc4c3 LSPYAUYFDRIAKL-UHFFFAOYSA-N 3-(4-methoxyphenyl)-4-(3,4-methylenedioxyphenyl)-1,2,5-selenadiazole 1794767 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.32542359078401 3 6.74313020833333 4.72736595164598 4.72736595164598 Yes 1.42640326078109 2.01576425668735 C16H11N3O5Se COc1ccc(cc1[N+](=O)[O-])C2=N[Se]N=C2c3ccc4OCOc4c3 KIRQAWZBIWPBKE-UHFFFAOYSA-N 3-(4-methoxy-3-nitrophenyl)-4-(3,4-methylenedioxyphenyl)-1,2,5-selenadiazole 1794768 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.8091610850772 3 6.74313020833333 4.29376521712568 4.29376521712568 Yes 1.57044688457542 2.44936499120765 C19H12N2O2Se C1Oc2ccc(cc2O1)C3=N[Se]N=C3c4ccc5ccccc5c4 AXFJJMMDUBLQCA-UHFFFAOYSA-N 3-(naphthalen-2-yl)-4-(3,4-methylenedioxyphenyl)-1,2,5-selenadiazole 1794769 N, Y 0.343333333333333 0.343333333333333 0.676666666666667 3 5.43167406933195 3 6.23190858206809 4.86316539806227 4.86316539806227 Yes 1.28145108627216 1.36874318400583 C16H12N2O4Se COc1ccc(cc1O)C2=N[Se]N=C2c3ccc4OCOc4c3 XLPOQPKEXJHZFQ-UHFFFAOYSA-N 3-(3-hydroxy-4-methoxyphenyl)-4-(3,4-methylenedioxyphenyl)-1,2,5-selenadiazole 1794770 N, Y 0.343333333333333 0.676666666666667 0.676666666666667 3 5.83631688941432 3 5.97397395833333 4.92649297397665 4.92649297397665 Yes 1.2126220396314 1.04748098435668 C16H13N3O3Se COc1ccc(cc1N)C2=N[Se]N=C2c3ccc4OCOc4c3 ANSYQQMHSOWFPL-UHFFFAOYSA-N 3-(3-amino-4-methoxyphenyl)-4-(3,4-methylenedioxyphenyl)-1,2,5-selenadiazole 1821601 N, Y 0.26 0.26 0.26 4 5.40922395833333 4 5.30922916666667 6.02218293367872 6.00302596662341 Yes 0.884425487443462 -0.693796799956742 C29H36ClN7O4S CC(C)S(=O)(=O)c1ccccc1Nc2nc(Nc3cccc(NC(=O)C4CN(C4)C(=O)CCCN(C)C)c3)ncc2Cl FYBQYJIHDABNSZ-UHFFFAOYSA-N N-(3-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)-amino)pyrimidin-2-yl)amino)phenyl)-1-(4-(dimethylamino)-butanoyl)azetidine-3-carboxamide 1821607 N, Y 1.01 0.26 0.26 4 7.05690736607143 4 7.00141369047619 5.23143958920203 5.62911073769135 Yes 1.2437868105163 1.37230295278484 C31H39ClN8O4S CC(C)S(=O)(=O)c1ccccc1Nc2nc(Nc3cccc(NC(=O)CN4CCN(CC4)C(=O)\C=C\CN(C)C)c3)ncc2Cl FJSAYHJPHADVOT-MDWZMJQESA-N (E)-N-(3-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)-amino)pyrimidin-2-yl)amino)phenyl)-2-(4-(4-(dimethylamino)but-2-enoyl)piperazin-1-yl)acetamide 1778984 N, Y 0.935133689839572 0.576844919786096 0.0902139037433155 187 6.68038392857143 187 6.68038392857142 7.2564255680441 7.19655146869981 Yes 7.2052952546007 0.92827571061315 -0.516167540128388 C32H32N6O7S4 CC(C)[C@]12SS[C@@]3([C@@H](O)[C@]4([C@H](Nc5ccccc45)N3C1=O)C67[C@@H](Nc8ccccc68)N9C(=O)[C@@]%10(CO)SS[C@]9([C@H]7O)C(=O)N%10C)C(=O)N2C QCRXJIVWNFOEFZ-NKKYAUOQSA-N Preussiadin A 1782088 N, Y 1.01 0.76 1.01 4 5.51533928571428 4 5.51533928571428 5.24680155474404 5.24680155474404 Yes 6.95666666666667 1.05118122501268 0.26853773097024 C37H32N4O7S CC[C@@]1(OC(=O)CN\C(=N\S(=O)(=O)c2ccc(C)cc2)\Cc3ccccc3)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O LVQUFICMUAWWNR-QNGWXLTQSA-N {2-Phenyl-1-[toluene-4-sulfonylimino]-ethylamino}-aceticacid(S)-4-ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-ylester 1782090 N, Y 1.01 0.76 1.01 4 4.99378125 4 5.0351875 5.45486344674915 5.45486344674915 Yes 6.87666666666667 0.923063895027609 -0.41967594674915 C38H34N4O7S CC[C@@]1(OC(=O)C(C)N\C(=N\S(=O)(=O)c2ccc(C)cc2)\Cc3ccccc3)C(=O)OCC4=C1C=C5N(Cc6cc7ccccc7nc56)C4=O ZFYRQDHUUPTPSH-UTADPACZSA-N 2-{2-Phenyl-1-[toluene-4-sulfonylimino]-ethylamino}-propionicacid(S)-4-ethyl-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-4-ylester 1785812 N, Y 0.704915254237288 0.0269491525423729 0.086271186440678 118 5.28421398305085 118 5.55762461419753 4.57673687975953 5.676095179647 Yes 0.979128157351152 -0.118470565449474 C22H22BrNO7 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4c(Br)c5OCOc5c(OC)c34 PLMUFLAOTAHIIZ-SJORKVTESA-N 9'-bromonoscapine 1792991 Y 0.51 1.01 1.01 2 5.1303125 2 5.1303125 5.72581466592679 5.72581466592679 Yes 0.89599695402813 -0.595502165926789 C38H56O6 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)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCC#C XLRVRNJIUPXFRM-XLFAXKBXSA-N 5-oxo-5-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-3a-((prop-2-ynyloxy)carbonyl)icosahydro-1H-cyclopenta[a]chrysen-9-yloxy)pentanoic acid 1792993 Y 0.51 1.01 1.01 2 5.75751041666667 2 5.75751041666667 5.56668812490967 5.56668812490967 Yes 1.03427932147 0.190822291757 C43H63N5O7 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)OCc6cn(nn6)[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C)C(=O)NC8=O ONACZPFPUWYKPI-APKAFFTESA-N (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-(1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate 1792997 N, Y 0.51 0.51 1.01 2 6.29765625 2 6.29765625 5.18349589410175 5.18349589410175 Yes 1.21494380986508 1.11416035589825 C43H63N5O7 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]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCc6cn(nn6)[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C)C(=O)NC8=O OSRWTSISGSDRRL-HQBRJUTRSA-N (1S,2R,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-(1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 1792998 Y 0.51 1.01 1.01 2 5.48673214285714 2 5.48673214285714 5.81677678170578 5.81677678170578 Yes 0.943259875488663 -0.33004463884864 C43H63N5O7 CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3cc(COC(=O)[C@]45CCC(C)(C)C[C@H]4C6=CC[C@@H]7[C@@]8(C)CC[C@H](O)C(C)(C)[C@@H]8CC[C@@]7(C)[C@]6(C)CC5)nn3)C(=O)NC1=O RIOLILGNPZUEBL-ZKRDMJGKSA-N (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-(1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 1793086 Y 0.51 1.01 1.01 2 7.0528125 2 7.0528125 5.37775108516125 5.37775108516125 Yes 1.31147990829489 1.67506141483875 C42H59N5O7 C[C@@H]1[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)OCc6cn(nn6)[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C)C(=O)NC8=O)C(=C)C)[C@@]2(C)CCC1=O SVNBKIPPZZHRRU-SFWVPIRVSA-N (1R,3aS,5aR,5bR,7aS,8R,11aS,13aR)-(1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl 5a,5b,8,11a-tetramethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate 1793087 Y 1.01 1.01 1.01 2 5.38064375 2 5.38064375 4.60979750216801 4.60979750216801 Yes 1.16721911265505 0.77084624783199 C42H57N5O8 C[C@@H]1[C@@H]2CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)OCc6cn(nn6)[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C)C(=O)NC8=O)C(=C)C)[C@@]2(C)CCC1=O RFBRGAOPBRLUHK-JTQLSSNQSA-N (1R,3aS,5aR,5bR,7aS,8R,11aS,13aR)-(1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl 5a,5b,8,11a-tetramethyl-9,12-dioxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate 1786824 N, Y 0.51 0.51 0.843333333333333 6 5.78873605085865 6 5.472340625 6.21287567776883 6.21287567776883 Yes 6.24666666666667 0.880806394465828 -0.74053505276883 C57H78O11S2 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)CCCSSCCCC(=O)OCCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)c4cc5OCOc5cc24 IEGISWMWHWVYEX-DGDKDOTESA-N (4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaen-1-yl 4-[(4-oxo-4-{[(10R,11R,15R,16R)-14-oxo-16-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-10-yl]oxy}butyl)disulfanyl]butanoate 1786828 N, Y 0.51 0.676666666666667 0.843333333333333 6 6.02839752642611 6 5.472340625 6.32527860896485 6.32527860896485 Yes 5.83034333188799 0.865154084634948 -0.85293798396485 C61H95NO9S3 C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1OC(=O)CCCSSCCCC(=O)OCCC\C(=C\CC\C(=C\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)\C)\C)\C(=C\c3csc(C)n3)\C MTECXNMSDHJBQF-HAHMHHDRSA-N (1S,3S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,12-tetramethyl-3-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl 4-((4-oxo-4-((4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenyloxy)butyl)disulfanyl)butanoate 1789156 N, Y 0.81 0.41 0.21 5 4.106825 5 6.366875 4.70772714582017 4.70772714582017 Yes 1.35243075964012 1.65914785417983 C31H28N6O6S2 Oc1cc(OCc2csc(Cc3ccc4OCOc4c3)n2)ccc1\C=N\NC(=O)Nc5nc6ccc(cc6s5)N7CCOCC7 ZCAQEVIITQJIIM-VWJSQJICSA-N (E)-N-(6-morpholinobenzo[d]thiazol-2-yl)-2-(4-((2-(benzo[d][1,3]dioxol-5-ylmethyl)thi-azol-4-yl)methoxy)-2-hydroxybenzylidene)hydrazinecarboxamide 1793559 N, Y 1.01 0.982222222222222 0.954444444444444 36 6.67167302601273 36 6.64590977891157 5.95170958193032 6.83686868258755 Yes 0.972069245067947 -0.19095890367598 C17H14N4O2Se COC(=O)Nc1nc2cc([Se]c3c[nH]c4ccccc34)ccc2[nH]1 HUUCQVQUZZRKPP-UHFFFAOYSA-N Methyl 5-[(1H-indol-3-yl)selanyl]-1H-benzoimidazol-2-yl carbamate 1793561 N, Y 1.01 0.343333333333333 0.343333333333333 3 6.58755246658188 3 7.24314413172878 5.08920696442552 5.08920696442552 Yes 1.42323630820277 2.15393716730326 C18H15FN4O2Se COC(=O)Nc1nc2cc([Se]c3c(C)[nH]c4ccc(F)cc34)ccc2[nH]1 SNHSQFQKMWBVNA-UHFFFAOYSA-N Methyl 5-[(5-fluoro-2-methyl-1H-indol-3-yl)selanyl]-1H-benzoimidazol-2-ylcarbamate 1793562 N, Y 1.01 0.343333333333333 0.343333333333333 3 5.06517953622482 3 5.68216678240741 4.99969817751682 4.99969817751682 Yes 1.13650196085027 0.682468604890589 C18H15ClN4O2Se COC(=O)Nc1nc2cc([Se]c3c(C)[nH]c4ccc(Cl)cc34)ccc2[nH]1 UBGZKKWNMWLAJA-UHFFFAOYSA-N Methyl 5-[(5-chloro-2-methyl-1H-indol-3-yl)selanyl]-1H-benzoimidazol-2-ylcarbamate 1793563 N, Y 1.01 0.343333333333333 0.343333333333333 3 5.9677275310105 3 7.03598877458592 4.78514888844791 4.78514888844791 Yes 1.47038032433471 2.25083988613801 C17H13BrN4O2Se COC(=O)Nc1nc2cc([Se]c3c[nH]c4ccc(Br)cc34)ccc2[nH]1 WATXFMUTMWWDFM-UHFFFAOYSA-N Methyl 5-[(5-bromo-1H-indol-3-yl)selanyl]-1H-benzoimidazol-2-ylcarbamate 1793093 N, Y 0.51 0.51 1.01 2 6.14497172619048 2 6.14497172619047 5.11203111254206 5.11203111254206 Yes 1.20206070559981 1.03294061364841 C42H61N5O7 C[C@H]1[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)OCc6cn(nn6)[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C)C(=O)NC8=O)C(=C)C KYBQAZQDHMBLIR-MSROWIJWSA-N (1R,3aS,5aR,5bR,7aS,8R,9S,11aS,13aR)-(1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl 9-hydroxy-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate 1793096 Y 1.01 1.01 1.01 2 6.64210714285714 2 6.64210714285714 5.38719022111369 5.38719022111369 Yes 1.23294460938564 1.25491692174345 C42H59N5O8 C[C@H]1[C@@H]2CC[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)OCc6cn(nn6)[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C)C(=O)NC8=O)C(=C)C)[C@@]2(C)CCC1=O IYLLBIUAWKOVHG-XTGPOMIJSA-N (1R,3aS,5aR,5bR,8S,11aS,12R,13aR)-(1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl 12-hydroxy-5a,5b,8,11a-tetramethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate 1793113 N, Y 1.01 0.76 0.76 4 5.86370535714286 4 5.581125 5.21455913668106 5.21455913668106 Yes 1.07029661639857 0.36656586331894 C27H42BrN3O4 CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](\C=C(/C)\C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(Br)cc1 ISGSJNKPLMEYBU-LFPVYJDNSA-N (S,E)-4-((S)-2-((R)-3-(4-bromophenyl)-3-methyl-2-(methylamino)butanamido)-N,3,3-trimethylbutanamido)-2,5-dimethylhex-2-enoic acid 1822513 Y 0.343333333333333 1.01 0.51 6 5.21932876984127 6 5.47663670634921 5.82528721714645 5.82528721714645 Yes 4.63666666666667 0.940148786179846 -0.348650510797243 C24H24FN3O5S Fc1ccc(cc1)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](O6)[C@@H]5C4=O WQOBHUDASPRYNU-ZDNVTZCJSA-N N-(4-(4-(4-fluorophenyl)piperazin-1-ylsulfonyl)phenyl)-7-oxa-bicyclo[2.2.1]heptane-2,3-dicarboximide 1763187 Y 0.833529411764706 1.01 0.186470588235294 17 5.5845 17 5.5845 8.33267803483331 8.33267803483331 Yes 8.346378749458 0.670192701152615 -2.74817803483331 C46H61NO15 CC(=C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CCO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(=O)C6CC6)C(=C1C)C2(C)C)OC(=O)C)C QZOIJKGBGAPYMO-QCPQBSTPSA-N SB-T-1214 1788003 N, Y 0.51 0.51 0.26 4 5.09131696428571 4 5.09131696428571 4.75221124263891 4.75221124263891 Yes 4 1.07135745957675 0.3391057216468 C26H22O4 CC1=COc2c(ccc3OC[C@H]4[C@H](c5ccc6ccccc6c5OC4(C)C)c23)C1=O VJOZZDYSOREOIE-FPOVZHCZSA-N (1R,14R)-6,15,15-Trimethyl-4,12,16-trioxahexacyclo[12.12.0.02,11.03,8.017,26.018,23]-hexacosa-2,5,8,10,17(26),18(23),19,21,24-nonaen-7-one 1786278 N, Y 0.51 0.76 0.51 4 5.69961160714286 4 5.91579017857143 5.88978055654478 6.25347851232199 Yes 0.945999920990346 -0.33768833375056 C25H20N8O2 COc1ccc2c(c1)cc(C3C(=C(N)N(C4=C3C(=O)CCC4)c5cccnc5)C#N)c6nnnn26 GBGMVSCSSCQLIY-UHFFFAOYSA-N 2-Amino-4-(7-methoxytetrazolo[1,5-a]quinolin-4-yl)-5-oxo-1-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile 1786280 N, Y 0.51 0.51 0.51 4 4.56844196428571 4 5.51547767857143 5.12263834880046 5.21104260201015 Yes 1.05842114521264 0.30443507656128 C25H21N7O3 COC(=O)C1=C(N)N(C2=C(C1c3cc4ccccc4n5nnnc35)C(=O)CCC2)c6cccnc6 VYCYQJITXAJCMW-UHFFFAOYSA-N Methyl 2-amino-5-oxo-1-(pyridin-3-yl)-4-(tetrazolo[1,5-a]quinolin-4-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate 1786281 N, Y 0.51 0.76 0.51 4 5.76394375 4 6.2552875 5.97900048741101 6.29352495771578 Yes 0.993924317775382 -0.0382374577157805 C26H23N7O3 COC(=O)C1=C(N)N(C2=C(C1c3cc4cc(C)ccc4n5nnnc35)C(=O)CCC2)c6cccnc6 OSPYQHKLIVOIGI-UHFFFAOYSA-N Methyl 2-amino-4-(7-methyltetrazolo[1,5-a]quinolin-4-yl)-5-oxo-1-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate 1792692 N, Y 0.639310344827586 0.527241379310345 0.113448275862069 116 4.21718848522168 116 5.25679464285713 4.88364933870633 4.59320724025571 Yes 1.14447147012781 0.663587402601424 C22H23NO4 COc1ccc(\C=C\C(=O)c2ccc(OC)c3C=CC(C)(C)Oc23)cc1N IUIOXMRMRADSKI-VMPITWQZSA-N (E)-3-(3-Amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethyl-2H-chromen-8-yl)prop-2-en-1-one 1822715 N, Y 0.438571428571429 0.581428571428571 0.295714285714286 7 5.13012640306122 7 5.36545089285714 4.7733603774059 4.96920015855434 Yes 1.07974135105439 0.3962507343028 C19H14N2O7S CC1=CC(=O)Oc2c(C)c(Oc3no[n+]([O-])c3S(=O)(=O)c4ccccc4)ccc12 ZJOLQCGCSPSXRK-UHFFFAOYSA-N 4-(4,8-Dimethyl-2H-chromen-2-one-7-yloxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-Oxide 1822719 N, Y 0.51 0.343333333333333 0.343333333333333 6 6.83985267857143 6 5.66154017857143 3.79276240380785 2.5844071873645 Yes 2.19065331742282 3.07713299120693 C21H18N2O8S CC1=CC(=O)Oc2cc(OCCCOc3no[n+]([O-])c3S(=O)(=O)c4ccccc4)ccc12 SSOATWNWJQKUJL-UHFFFAOYSA-N 4-(3-(4-Methyl-2-oxo-2H-chromen-7-yloxy)propanoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-Oxide 1822720 N, Y 0.51 0.51 0.343333333333333 6 5.78814285714285 6 5.78814285714285 3.38036350054169 2.75 Yes 2.10477922077922 3.03814285714285 C22H20N2O8S CC1=CC(=O)Oc2cc(OCCCCOc3no[n+]([O-])c3S(=O)(=O)c4ccccc4)ccc12 IHPLRICKBBBHJO-UHFFFAOYSA-N 4-(4-(4-Methyl-2-oxo-2H-chromen-7-yloxy)butanoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-Oxide 1822721 N, Y 0.51 0.843333333333333 0.343333333333333 6 5.74892872023809 6 5.26914955357143 3.87059168169627 3.71399738081489 Yes 1.418727320808 1.55515217275654 C21H18N2O8S CC1=CC(=O)Oc2c(C)c(OCCOc3no[n+]([O-])c3S(=O)(=O)c4ccccc4)ccc12 RBSXEMCGMGQLBB-UHFFFAOYSA-N 4-(2-(4,8-Dimethyl-2-oxo-2H-chromen-7-yloxy)ethanoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-Oxide 1823006 N, Y 1.01 0.51 1.01 2 5.46613046319102 2 5.13771130952381 4.1681205603071 4.1681205603071 Yes 1.23262061046173 0.969590749216709 C20H22O7 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5(O)C[C@@H]7O[C@]47C2=O SVWZPKRMGJFEFO-COQXYOOISA-N (1S,2S,4S,5S,7S,9S,11S,13R)-13-hydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione 1823008 N, Y 1.01 0.51 1.01 2 5.39194308035714 2 5.49335044642857 4.97586332109761 4.97586332109761 Yes 1.1039994654067 0.51748712533096 C20H21ClO6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5(Cl)C[C@@H]7O[C@]47C2=O NTVKGPDILFFEOC-COQXYOOISA-N (1R,2S,4S,5S,7S,9S,11S,13R)-13-chloro-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione 1823009 Y 1.01 1.01 1.01 2 4.92980022321429 2 5.49335044642857 4.72083783179542 4.72083783179542 Yes 1.16363887982556 0.77251261463315 C20H21BrO6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@]5(Br)C[C@@H]7O[C@]47C2=O JDLAQKCWXQUBGS-COQXYOOISA-N (1R,2S,4S,5S,7S,9S,11S,13R)-13-bromo-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione 1823012 N, Y 1.01 0.51 1.01 2 6.22793526785714 2 6.12997767857143 3.55477954461283 3.55477954461283 Yes 1.72443258481704 2.5751981339586 C20H20O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)C5=C[C@@H]7O[C@]47C2=O PJJRRCUCACKDBK-SWTLLTDLSA-N (1S,2S,4S,5S,7S,9S,11S)-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icosa-12,14(18)-diene-8,17-dione 1823014 Y 1.01 1.01 1.01 2 6.73577723214286 2 6.6210625 4.8683636416139 4.8683636416139 Yes 1.36001806508543 1.7526988583861 C20H22O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)C5=C[C@@H]7O[C@]47[C@H]2O BLVZACNWBCPZRY-VJMDTJBGSA-N (1S,2S,4S,5S,7R,8S,9S,11S)-8-hydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icosa-12,14(18)-dien-17-one 1823016 N, Y 1.01 0.51 1.01 2 6.43380357142857 2 6.37108482142857 3.91529716370616 3.91529716370616 Yes 1.62722893181313 2.45578765772241 C20H22O8 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@]5(O)[C@@H](O)[C@@H]7O[C@]47C2=O ZUZAIYXKLNFKHP-GTDJZYRQSA-N (1S,2S,4S,5S,7S,9S,11S,12S,13S)-12,13-dihydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-ene-8,17-dione 1823021 Y 1.01 1.01 1.01 2 7.23381294642857 2 7.61713392857143 5.06614634564323 5.06614634564323 Yes 1.5035361019766 2.5509875829282 C20H24O6 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(C)CCC6=C(COC6=O)[C@@H]5C[C@H]7O[C@@]47[C@@H]2O DFBIRQPKNDILPW-QJKGDASQSA-N (1S,2S,4S,5S,7R,8R,9R,11R,13S)-8-hydroxy-1-methyl-7-(propan-2-yl)-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-17-one 1781092 N, Y 0.51 0.51 0.51 2 6.98414069699824 2 6.98414069699825 4.14161175702514 3.58079157362894 Yes 1.95044602663656 3.40334912336931 C31H40O6Si2 CC(C)(C)[Si](C)(C)Oc1ccc(cc1)C2=C3OCOC3=C(C(=O)C2=O)c4ccc(O[Si](C)(C)C(C)(C)C)cc4 UTRGLMUGDWSTTH-UHFFFAOYSA-N 4,7-bis(4-(tert-butyldimethylsilyloxy)phenyl)benzo[d][1,3]dioxole-5,6-dione 1782099 Y 1.01 1.01 0.51 4 4.89934737723214 4 5.18517745535714 4.58773968432522 4.58773968432522 Yes 7.11666666666667 1.13022486281712 0.59743777103192 C28H25N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5ccc(C)cc5)c6ccccc6nc34)C2=O FIRMPVCZPJVLGJ-NDEPHWFRSA-N 7-(N-(4-Methylphenylamino)methyl)-(20S)-camptothecin 1782100 Y 1.01 1.01 0.51 4 6.1397890625 4 6.32984375 5.69366569595896 5.69366569595896 Yes 7.17333333333333 1.11173435322916 0.63617805404104 C28H25N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5ccc(OC)cc5)c6ccccc6nc34)C2=O XEWQQVNIEFOGQV-NDEPHWFRSA-N 7-(N-(4-Methoxyphenylamino)methyl)-(20S)-camptothecin 1782101 Y 1.01 1.01 0.51 4 6.50245424107143 4 6.69250892857143 6.38520449799749 6.38520449799749 Yes 8.18666666666667 1.04812757847776 0.307304430573939 C28H25N3O5 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5ccccc5OC)c6ccccc6nc34)C2=O FHAGDTVDUUNFKD-NDEPHWFRSA-N 7-(N-(2-Methoxyphenylamino)methyl)-(20S)-camptothecin 1782102 Y 1.01 1.01 0.51 4 5.44878459821429 4 5.44878459821429 6.25716567480201 6.25716567480201 Yes 8.00666666666667 0.870807148379798 -0.80838107658772 C27H22FN3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5ccc(F)cc5)c6ccccc6nc34)C2=O SENVBNVPPLQEAK-MHZLTWQESA-N 7-[N-(4-Fluorophenylamino)-methyl]-(20S)-camptothecin 1782103 Y 1.01 1.01 0.51 4 5.18517745535714 4 5.18517745535714 4.46996913132661 4.46996913132661 Yes 7.33333333333333 1.16000296713867 0.71520832403053 C27H22ClN3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5ccc(Cl)cc5)c6ccccc6nc34)C2=O MWTUJKLGEZQSCO-MHZLTWQESA-N 7-(N-(4-Chlorophenylamino)methyl)-(20S)-camptothecin 1782104 Y 1.01 1.01 0.51 4 7.890490234375 4 7.6763203125 5.06779183780717 5.06779183780717 Yes 7.08666666666667 1.51472683925817 2.60852847469283 C27H22BrN3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5ccc(Br)cc5)c6ccccc6nc34)C2=O DEORRGIEYIEOML-MHZLTWQESA-N 7-(N-(4-Bromophenylamino)methyl)-(20S)-camptothecin 1782105 Y 1.01 1.01 0.51 4 4.8097890625 4 5.3091953125 5.38547309054715 5.38547309054715 Yes 7.28 0.985836383031783 -0.0762777780471504 C31H25N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5cccc6ccccc56)c7ccccc7nc34)C2=O KHSAJQWRSSKGIF-HKBQPEDESA-N 7-(N-(1-Naphthylamino)methyl)-(20S)-camptothecin 1782107 Y 1.01 1.01 0.51 4 5.18517745535714 4 5.18517745535714 5.33258965909272 5.33258965909272 Yes 7.48 0.972356357199879 -0.147412203735581 C27H22ClN3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5ccccc5Cl)c6ccccc6nc34)C2=O UZQLBDZWWBISRL-MHZLTWQESA-N 7-(N-(2-Chlorophenylamino)methyl)-(20S)-camptothecin 1782109 Y 1.01 1.01 0.51 4 5.82909821428572 4 6.0609375 6.41824657298742 6.41824657298742 Yes 7.12 0.944329176368631 -0.35730907298742 C26H22N4O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CNc5ccccn5)c6ccccc6nc34)C2=O LWNBEHAOQUHECB-SANMLTNESA-N 7-((N-(2-Pyridinylamino)methyl)-(20S)-camptothecin 1780876 Y 1.01 1.01 0.51 4 6.40733147321429 4 6.41915178571429 6.41333762443924 6.41333762443924 Yes 7.37333333333333 1.00090657339681 0.00581416127505019 C26H27N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CN5CCCCC5)c6ccccc6nc34)C2=O WOERXJBWRQDGAZ-SANMLTNESA-N 7-(Piperidin-1-ylmethyl)-(20S)-camptothecin 1780877 N, Y 1.01 0.26 0.51 4 5.65821428571429 4 5.65821428571429 5.73628399365593 5.73628399365593 Yes 7.48666666666667 0.986390194762327 -0.0780697079416406 C25H25N3O4 CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4c(CN5CCCC5)c6ccccc6nc34)C2=O FGPOAZGYSFLPQV-VWLOTQADSA-N 7-(Pyrrolidin-1-ylmethyl)-(20S)-camptothecin 1780880 N, Y 1.01 0.76 0.51 4 5.42154866071429 4 5.42154866071429 5.28292116459463 5.28292116459463 Yes 7.88 1.02624068991389 0.13862749611966 C24H25N3O4 CCCNCc1c2CN3C(=O)C4=C(C=C3c2nc5ccccc15)[C@@](O)(CC)C(=O)OC4 GVVRMHPTIDUCIN-DEOSSOPVSA-N 7-((N-Propylamino)methyl)-(20S)-camptothecin 1785146 N, Y 0.81 0.21 0.41 5 6.15945125 5 6.66215625000001 4.94850313667367 4.89128257665246 Yes 1.36204689579794 1.77087367334755 C28H21FN4O5 Cc1[nH]c(\C=C\2/C(=O)Nc3cc(NC(=O)C4=CC=CN(C4=O)c5ccc(F)cc5)ccc23)c(C)c1C(=O)O JZHMVDHSVRKVKI-BKUYFWCQSA-N (Z)-5-((6-(1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamido)-2-oxoindolin-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid 1785158 Y 0.676666666666667 1.01 0.676666666666667 3 7.65898363095238 3 6.91759375 3.69542929262936 4.38210809635773 Yes 1.57859952285287 2.53548565364227 C33H31FN6O4 CN1CCN(CC1)C(=O)c2c(C)[nH]c(\C=C\3/C(=O)Nc4cc(NC(=O)C5=CNC=C(C5=O)c6ccc(F)cc6)ccc34)c2C NWKFHVPDBIKOGN-IWIPYMOSSA-N (Z)-N-(3-((3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl)methylene)-2-oxoindolin-6-yl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide 1785159 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 8.18569047619048 3 6.85016964285715 4.94021053263713 5.80044142969106 Yes 1.18097384929926 1.04972821316609 C34H33FN6O4 CN1CCN(CC1)C(=O)Cc2c(C)[nH]c(\C=C\3/C(=O)Nc4cc(NC(=O)C5=CNC=C(C5=O)c6ccc(F)cc6)ccc34)c2C HEQLUSURCKICSE-YSMPRRRNSA-N (Z)-N-(3-((3,5-Dimethyl-4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-1H-pyrrol-2-yl)methylene)-2-oxoindolin-6-yl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide 1785160 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 6.51877380952381 3 7.56169642857143 5.08788700081768 6.31914913787938 Yes 1.19663205656023 1.24254729069205 C32H28FN5O5 Cc1[nH]c(\C=C\2/C(=O)Nc3cc(NC(=O)C4=CNC=C(C4=O)c5ccc(F)cc5)ccc23)c(C)c1C(=O)N6CCOCC6 LNGVFYABORKJTG-UCQKPKSFSA-N (Z)-N-(3-((3,5-Dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl)methylene)-2-oxoindolin-6-yl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide 1823291 N, Y 0.51 0.176666666666667 0.343333333333333 6 8.22055282738095 6 8.20916741071428 5.40616310546818 6.09818380574927 Yes 1.34616595238976 2.11098360496501 C21H19N3O7S CN(CCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)c3ccc4C(=CC(=O)Oc4c3)C DKHGFVQELICRIC-UHFFFAOYSA-N 4-(2-(Methyl(4-methyl-2-oxo-2H-chromen-7-yl)amino)-ethoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-Oxide 1823296 N, Y 0.51 0.843333333333333 0.343333333333333 6 6.62386917162698 6 6.0130896577381 5.13101954071543 5.98730293893796 Yes 1.00430690063007 0.0257867188001351 C22H20N2O8S CCC1=CC(=O)c2ccc(OCCCOc3no[n+]([O-])c3S(=O)(=O)c4ccccc4)cc2O1 CSWBNIWHNTXOOZ-UHFFFAOYSA-N 4-(3-(2-Ethyl-4H-chromen-4-one-7-yloxy)propanoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-Oxide 1823498 N, Y 0.61 0.61 0.81 5 5.39286339285714 5 5.44937276785714 5.17689973766277 5.17689973766277 Yes 4.40666666666667 1.05263247194302 0.27247303019437 C26H20ClN3O4 COc1cc(ccc1O)[C@H]2N3[C@H](Cc4c2[nH]c5ccccc45)C(=O)N(C3=O)c6ccc(Cl)cc6 KKNVSCVZVLKSRT-HYBUGGRVSA-N (5R,11aR)-2-(4-Chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione 1786039 N, Y 0.635 0.26 0.135 8 5.18382421875 8 5.546390625 5.10338398204815 5.10338398204815 Yes 1.08680644931093 0.44300664295185 C26H32N4O6 CC1(C)O[C@H]2O[C@H](Cn3cc(CCCOc4cccc5cccnc45)nn3)[C@@H]6OC(C)(C)O[C@@H]6[C@H]2O1 VRAOTSWZZOMXPX-HYPCABPSSA-N 8-(3-(1-(((3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl)methyl)-1H-1,2,3-triazol-4-yl)propoxy)quinoline 1824178 N, Y 0.923043478260869 0.314347826086957 0.879565217391304 23 5.57335539596273 23 5.9359375 5.51558893449237 5.63714285714286 Yes 5.63714285714286 1.05300462493664 0.298794642857139 C26H24O9 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](OC(=O)C#CC)c4cc5OCOc5cc24 QSBMCKJKRHDOAT-ZFIFVKQDSA-N alpha-Podophyllotoxin-but-2-ynoate 1824328 N, Y 0.343333333333333 0.676666666666667 1.01 3 5.50129166666667 3 5.611703125 5.24782936030168 5.24782936030168 Yes 1.06933795665136 0.36387376469832 C21H21NO7 COc1ccc(cc1O)C2=C(C(=O)N(C)C2=O)c3cc(OC)c(OC)c(OC)c3 JFQGKTOQGXTVLD-UHFFFAOYSA-N 3-(3-hydroxy-4-methoxyphenyl)-1-methyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2,5-dione 1824866 N, Y 0.21 0.41 0.41 5 5.1989875 5 5.9983125 4.71302032535808 4.71302032535808 Yes 1.27271093394749 1.28529217464192 C35H50N2O5 CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)O)C(=C)C)[C@@]2(C)Cc6cn(nc16)C(=O)C KVGYAWJSVBIIMB-QSKQWXGQSA-N 23-acetoxy-lup[3,2-c](N-acetyl)pyrazole-20(29)-en-28-oic acid 1824881 N, Y 0.21 0.61 0.41 5 4.8544125 5 5.2614375 5.35108145893471 5.35108145893471 Yes 0.983247506205492 -0.08964395893471 C33H49N3O4 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6c[nH]nc6[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)NCC(=O)O DQAHUTHIHIDLAL-KWEQGPTLSA-N N-[23-hydroxy-lup[3,2-b]pyrazine-20(29)-en-28-oyl]-glycine 1824888 N, Y 0.21 0.61 0.41 5 6.8544125 5 7.2614375 5.53136137616714 5.53136137616714 Yes 1.31277582608998 1.73007612383286 C33H48N2O5 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cn(CC(=O)O)nc6[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O BYGXOWFSEGEYPK-KWEQGPTLSA-N 23-hydroxy-lup[3,2-c](N-carboxymethyl)pyrazole-20(29)-en-28-oic acid 1824893 N, Y 0.21 0.21 0.41 5 5.38590625 5 5.38590625 4.98257294468675 4.98257294468675 Yes 1.08094880090885 0.40333330531325 C35H50N2O7 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6cn(CC(=O)O)nc6[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)OCC(=O)O GXBXMEYMHMPEQG-AKMMHXABSA-N Carboxymethyl 23-hydroxy-lup[3,2-c](N-carboxymethyl)pyrazole-20(29)-en-28-oate 1779946 N, Y 1.01 0.51 1.01 6 4.9781515625 6 5.301459375 4.66960168362283 4.72871259050882 Yes 1.12112108180158 0.57274678449118 C23H23Br2N3O7S COc1cc(\C=C\c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)s2)c(Br)c(OC)c1OC NIJZSCLDZCHFIV-BQYQJAHWSA-N (E)-2-Bromo-N-(5-(2-bromo-3,4,5-trimethoxystyryl)-1,3,4-thiadiazol-2-yl)-3,4,5-trimethoxybenzamide 1792284 N, Y 0.31 0.91 0.41 10 7.53904017857143 10 7.53904017857143 4.23356125627676 4.23356125627676 Yes 4.36965666811201 1.78077975543495 3.30547892229467 C41H35N5O8 Oc1ccc2C=C(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)NCC(=O)OCc7ccccc7)C(=O)Oc2c1 LVTJBMIJDJGFJV-PXLJZGITSA-N benzyl 2-((S)-2-((S)-2-(7-hydroxy-2-oxo-2H-chromene-3-carboxamido)-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanamido)acetate 1792289 N, Y 0.51 0.676666666666667 0.676666666666667 6 6.285375 6 6.285375 4.66562691484924 4.66562691484924 Yes 3.83931333622401 1.34716622539955 1.61974808515076 C42H37N5O9 OC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C5=Cc6ccc(O)cc6OC5=O)C(=O)OCc7ccccc7 HTBGZESJHICQCK-KVBYWJEESA-N (S)-benzyl 3-hydroxy-2-((S)-2-((S)-2-(7-hydroxy-2-oxo-2H-chromene-3-carboxamido)-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanamido)propanoate 1792290 N, Y 0.51 0.843333333333333 0.676666666666667 6 5.73465625 6 5.73465625 4.20958530785234 4.20958530785234 Yes 4.21632333477867 1.36228531568249 1.52507094214766 C43H39N5O9 C[C@@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C5=Cc6ccc(O)cc6OC5=O)C(=O)OCc7ccccc7 GNTQQMKQEBDBQY-XGTQTKKKSA-N (2S,3R)-benzyl 3-hydroxy-2-((S)-2-((S)-2-(7-hydroxy-2-oxo-2H-chromene-3-carboxamido)-3-(1H-indol-3-yl)propanamido)-3-(1H-indol-3-yl)propanamido)butanoate 1826882 N, Y 0.96 0.76 0.26 20 5.50823017857143 20 6.09223772321428 4.79961171139553 4.73087885946589 Yes 1.28776024586309 1.36135886374839 C23H19FO3 COc1ccc(cc1OC)c2ccccc2C(=O)\C=C\c3ccc(F)cc3 YZRRAGVXBNQTHE-UKTHLTGXSA-N (E)-1-(3',4'-Dimethoxy[1,1'-biphenyl]-2-yl)-3-(4-fluorophenyl)-prop-2-en-1-one 1826890 N, Y 0.96 0.51 0.26 20 5.76675580357143 20 6.70844475446428 4.40971519798494 4.9725220004336 Yes 1.3491030816715 1.73592275403068 C23H19FO3 COc1cccc(\C=C\C(=O)c2ccccc2c3ccc(F)cc3)c1OC LFUNRKLVBWITKF-NTCAYCPXSA-N (E)-3-(2,3-Dimethoxyphenyl)-1-(4'-fluoro[1,1'-biphenyl]-2-yl)-prop-2-en-1-one 1826891 N, Y 0.96 0.76 0.26 20 5.52424517857143 20 6.09223772321428 4.43668012412298 4.27286262761026 Yes 1.42579770382685 1.81937509560402 C22H17FO3 COc1cc(\C=C\C(=O)c2ccccc2c3ccc(F)cc3)ccc1O BLBCOBROMMGJJA-WUXMJOGZSA-N (E)-1-(4'-Fluoro[1,1'-biphenyl]-2-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one 1826893 N, Y 0.938571428571429 0.831428571428571 0.902857142857143 28 6.07182430687113 28 5.69182142857143 6.20129078787075 6.33057957372964 Yes 0.899099578842845 -0.638758145158207 C22H18BFO4 COc1ccc(\C=C\C(=O)c2ccccc2c3ccc(F)cc3)cc1B(O)O HXXVVJJBMNRHFY-WUXMJOGZSA-N (E)-(5-(3-(4'-Fluoro[1,1'-biphenyl]-2-yl)-3-oxoprop-1-en-1-yl)-2-methoxyphenyl)boronic Acid 1826894 N, Y 0.756031746031746 0.486190476190476 0.422698412698413 63 4.71551580215419 63 6.4560699404762 4.38438195304155 4.82145833333333 Yes 1.33902846278727 1.63461160714287 C23H20FNO CN(C)c1ccc(\C=C\C(=O)c2ccccc2c3ccc(F)cc3)cc1 AQSNUJNSJCKVIM-CXUHLZMHSA-N (E)-3-(4-(Dimethylamino)phenyl)-1-(4'-fluoro[1,1'-biphenyl]-2-yl)prop-2-en-1-one 1826896 N, Y 0.96 0.41 0.26 20 5.13448809523809 20 5.68416741071428 4.11404896312662 4.269 Yes 1.33149857360372 1.41516741071428 C19H13FOS Fc1ccc(cc1)c2ccccc2C(=O)\C=C\c3cccs3 OZHVJHUOJWVHDG-VAWYXSNFSA-N (E)-1-(4'-Fluoro[1,1'-biphenyl]-2-yl)-3-(thiophen-2-yl)prop-2-en-1-one 1826897 N, Y 1.01 0.586923076923077 0.971538461538462 26 5.02031710164835 26 6.24034970238095 4.43777021622503 4.78845833333333 Yes 1.30320643263005 1.45189136904762 C22H17FO2 COc1ccc(\C=C\C(=O)c2ccccc2c3cccc(F)c3)cc1 PUOPTENSXQYSKO-SDNWHVSQSA-N (E)-1-(3'-Fluoro[1,1'-biphenyl]-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one 1826902 N, Y 0.858484848484849 0.464545454545455 0.403939393939394 66 5.12494202290765 66 5.62015979516807 5.16095003309042 5.29738356437478 Yes 1.06093125537746 0.322776230793286 C22H17FO3 COc1ccc(\C=C\C(=O)c2ccccc2c3cccc(F)c3)cc1O PWLSGAPPAPJBGG-PKNBQFBNSA-N (E)-1-(3'-Fluoro[1,1'-biphenyl]-2-yl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one 1827426 Y 1.01 1.01 1.01 3 5.66735267857143 3 5.66735267857143 6.33753501640905 6.33753501640905 Yes 5.20666666666667 0.894251891926057 -0.67018233783762 C39H51NO12 CO[C@H](COC(=O)CCCCCCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13)C[C@H](O)C[C@@H]4CC=CC(=O)O4 RNRWJAROSZBOEJ-VEAWFHDZSA-N (3R,5S)-5-hydroxy-3-methoxy-6-[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]hexyl 8-oxo-8-{(7S)-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)amino}-octanoate 1828143 Y 1.01 1.01 0.343333333333333 3 7.34968601190477 3 7.34968601190477 4.04162814082557 4.04162814082557 Yes 1.81849634746542 3.3080578710792 C36H48N9O6P CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCC#N)CCn2cnc3C(=O)NC(=Nc23)N)N[C@@H](Cc4ccccc4)C(=O)OC(C)C CQVNIADHFOYQFO-KYJUHHDHSA-N Diisopropyl 2,2'-(((2-((2-(Guanin-9-yl)ethyl)(2-cyanoethyl)-amino)ethyl)phosphoryl)bis(azanediyl))(2S,2'S)-bis(3-phenylpropanoate) 1828188 Y 0.635 1.01 0.135 8 4.778640625 8 5.09096875 5.47700256228551 5.47700256228551 Yes 5.16666666666667 0.929517321218046 -0.38603381228551 C27H31NO6 COc1cc2CC[C@H](NC(=O)C)c3cc4oc(cc4cc3c2c(OC)c1OC)C5(O)CCCC5 USDLBCXINOEURV-FQEVSTJZSA-N N-((1S)-2''-(1-Hydroxycyclopentyl)-1',2',3'-trimethoxy-6,7-dihydro-1H-benzo[5',6':5,4]cyclohepta[3,2-f]benzofuran-1-yl)-acetamide 1828190 N, Y 0.635 0.76 0.135 8 5.23110639880952 8 5.62404464285714 5.78163770647957 5.78163770647957 Yes 5.9 0.972742487228868 -0.157593063622425 C25H27NO7 COc1cc2CC[C@H](NC(=O)C)c3cc4oc(COC(=O)C)cc4cc3c2c(OC)c1OC ISRDYRHZIFOFKS-FQEVSTJZSA-N N-((1S)-2''-(Acetoxymethyl)-1',2',3'-trimethoxy-6,7-dihydro-1H-benzo[5',6':5,4]cyclohepta[3,2-f]benzofuran-1-yl)-acetamide 1828929 N, Y 1.01 0.81 0.41 5 6.27334375 5 6.27334375 5.21532223056701 5.21532223056701 Yes 1.20286790972031 1.05802151943299 C44H56O17 CCCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC FWDVIVGYVZATGQ-LORNSEMSSA-N 4-O-(2'',3'',4'',6''-Tetra-O-butyryl-alpha-D-glucopyranosyl)epipodophyllotoxin 1828931 N, Y 1.01 0.61 0.41 5 6.27334375 5 6.27334375 5.30861723424824 5.30861723424824 Yes 1.181728399917 0.96472651575176 C44H56O17 CCCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC FWDVIVGYVZATGQ-LFDZYQHZSA-N 4-O-(2'',3'',4'',6''-Tetra-O-butyryl-alpha-D-mannopyranosyl)epipodophyllotoxin 1828932 Y 1.01 1.01 0.41 5 6.24084375 5 6.24084375 5.14694840617236 5.14694840617236 Yes 1.21253279759242 1.09389534382764 C40H50O15 CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[C@H](OC(=O)CCC)[C@@H]1OC(=O)CCC UVZCKQHHMNALJP-KICKOMQMSA-N 4-O-(2'',3'',4''-Tri-O-butyryl-alpha-L-rhamnopyranosyl)epipodophyllotoxin 1828933 Y 1.01 1.01 0.41 5 6.77141964285714 5 6.77141964285714 5.30210113158298 5.30210113158298 Yes 1.27712004633821 1.46931851127416 C39H48O15 CCCC(=O)O[C@@H]1CO[C@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC DEFZMGLITAUDLT-BKPLLNBUSA-N 4-O-(2'',3'',4''-Tri-O-butyryl-alpha-D-arabinopyranosyl)epipodophyllotoxin 1828936 N, Y 1.01 0.21 0.41 5 6.16515625 5 6.16515625 5.68187847693302 5.68187847693302 Yes 1.08505598545076 0.48327777306698 C43H54O17 CCCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)c5cc6OCOc6cc25)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC LPUKPEARLCZIHJ-KQYQPGQBSA-N 4-O-(2'',3'',4'',6''-Tetra-O-butyryl-alpha-D-glucopyranosyl)-4'-demeththylepipodophyllotoxin 1828937 N, Y 1.01 0.81 0.41 5 6.16515625 5 6.16515625 5.76866361284672 5.76866361284672 Yes 1.06873214729843 0.39649263715328 C43H54O17 CCCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)c5cc6OCOc6cc25)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H]1OC(=O)CCC LPUKPEARLCZIHJ-IFQKLJOSSA-N 4-O-(2'',3'',4'',6''-Tetra-O-butyryl-alpha-D-galactopyranosyl)-4'-demeththylepipodophyllotoxin 1828938 N, Y 1.01 0.21 0.41 5 6.16515625 5 6.16515625 5.774710144367 5.774710144367 Yes 1.06761310886121 0.390446105633 C43H54O17 CCCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)c5cc6OCOc6cc25)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC LPUKPEARLCZIHJ-BTKCSFLESA-N 4-O-(2'',3'',4'',6''-Tetra-O-butyryl-alpha-D-mannopyranosyl)-4'-demethylepipodophyllotoxin 1828943 N, Y 1.01 0.21 0.41 5 6.27334375 5 6.27334375 5.29347103767296 5.29347103767296 Yes 1.18510967668538 0.97987271232704 C44H56O17 CCCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[C@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC FWDVIVGYVZATGQ-KKCAXYSKSA-N 4-O-(2'',3'',4'',6''-Tetra-O-butyryl-beta-D-glucopyranosyl)podophyllotoxin 1829247 N, Y 0.51 0.26 0.26 4 4.70763616071429 4 5.01143303571429 4.67547329804417 4.67547329804417 Yes 1.07185577079665 0.33595973767012 C24H18N6O2 CCOC(=O)c1nn(c2ccc(C)cc2)c3nc4cc5nc6ccccc6nc5cc4n13 NUAQAMBQAUYQNU-UHFFFAOYSA-N 3-Ethoxycarbonyl-1-(4-methylphenyl)-1H-[1,2,4]triazolo[3',4':2,3]-imidazo[4,5-b]phenazine 1829289 N, Y 0.867142857142857 0.295714285714286 1.01 7 5.24067232142857 7 5.40801517857143 5.51014963579399 4.77604166666667 Yes 4.2825 1.13232160772706 0.63197351190476 C24H31N5O5 COc1cc(COCc2cn(Cc3cc(C)cnc3N4CCOCC4)nn2)cc(OC)c1OC WZJGUHDJBFXFDY-UHFFFAOYSA-N 4-(5-Methyl-3-((4-(((3,4,5-trimethoxybenzyl)oxy)methyl)-1H-1,2,3-triazol-1-yl)methyl)pyridin-2-yl)morpholine 1829994 Y 1.01 1.01 0.51 2 6.97266294642858 2 6.97266294642858 4.82009635089667 4.82009635089667 Yes 1.44658165290233 2.15256659553191 C29H36O15 COCO[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H](Oc3cc(O)c4C(=O)C[C@@H](Oc4c3)c5ccc(O)cc5)O[C@@H]1CO BSJLCSLNQYADHL-MPAPBXLWSA-N (R)-5-hydroxy-7-((2S,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(methoxymethoxy)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)-2-(4-hydroxyphenyl)chroman-4-one 1829995 Y 1.01 1.01 0.51 2 6.97266294642858 2 6.97266294642858 4.9857111671732 4.9857111671732 Yes 1.39852925944403 1.98695177925538 C29H36O15 COCO[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H]1O YMWUUHPLCHHACT-AYCPMMFDSA-N (S)-7-((2S,3R,4S,5S,6R)-3-((2S,3R,4R,5S,6R)-3,4-dihydroxy-5-(methoxymethoxy)-6-methyltetrahydro-2H-pyran-2-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4-one 1830096 Y 1.01 1.01 0.737272727272727 11 6.38241761363636 11 5.90165625 4.27784139319663 4.27784139319663 Yes 1.37958743851183 1.62381485680337 C50H57NO17 CC(=O)O[C@@]12CO[C@@H]1C[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@]4(C)[C@@H]2[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C([C@@H](O)C4=O)C6(C)C)C ORKLEZFXASNLFJ-DYLQFHMVSA-N 7-xylosyl-10-deacetyl-taxol 1830097 N, Y 1.01 0.828181818181818 0.737272727272727 11 6.24420738636364 11 6.26228125 4.91887513813972 4.91887513813972 Yes 1.27311246456407 1.34340611186028 C50H61NO18 C\C=C(/C)\C(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@]4(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C)c7ccccc7 HWPZOSPUENCAFV-OYZFOJEVSA-N 7-beta-xylosyl-cephalomannine 1830098 N, Y 1.01 0.919090909090909 0.737272727272727 11 6.63463636363637 11 6.153875 4.72408841925906 4.72408841925906 Yes 1.30265872563096 1.42978658074094 C52H59NO18 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C)O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O ZVEGOBHUZTXSFK-TZIKQHFSSA-N 7-beta-xylosyl-taxol 1830101 N, Y 1.01 0.828181818181818 0.646363636363636 11 7.58910714285715 11 7.58910714285716 5.37807932386794 4.65485969495502 Yes 1.63036216775391 2.93424744790214 C43H48O14 CC(=O)O[C@H]1C[C@H](OC\C=C\c2ccccc2)C(=C)[C@H]3[C@H](OC(=O)C)[C@@H]4CC(=O)[C@@]5(C)OC[C@@]4(C)[C@@]5(O)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@]13OC(=O)c6ccccc6 TUJWWEPVYORFJP-YWBUYCSRSA-N taxacin 1830504 N, Y 1.01 0.26 0.51 4 5.3719375 4 5.3719375 4.66829445772474 4.66829445772474 Yes 1.15072807609874 0.703643042275259 C26H41NO9 CCN1C[C@]2(COC)[C@H](O)C[C@H](OC(=O)C)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]23)C14 SGHIXIUOSLISAI-SLYFEDMBSA-N 1-acetyldelcosine 1830514 N, Y 1.01 0.76 0.51 4 5.56453125 4 5.56453125 3.19133333333333 3.19133333333333 Yes 1.74363836954251 2.37319791666667 C30H40N2O9 CO[C@H]1C[C@@]2(O)[C@H]3[C@@H](OC)[C@@H]1C[C@H]3[C@]45[C@H](CC[C@]6(COC(=O)c7ccccc7N)[C@H]4[C@H](OC)[C@]2(O)C5NC6=O)OC PNGXSCHADQAXDZ-WJAVFOMLSA-N pacifinine 1830556 N, Y 0.76 0.51 0.51 4 5.51193794642857 4 5.63728571428571 4.48696768541738 4.48696768541738 Yes 1.25636869028651 1.15031802886833 C27H30N2O6 C[C@@]12CCC[C@@]34C5[C@H]6C[C@H]7[C@H](O)[C@@H]3[C@]6(C[C@](O)([C@H]14)N5C2)[C@H](OC(=O)c8ccc(cc8)[N+](=O)[O-])C7=C JRQWMJGTCKDSNA-SUEQITLSSA-N 15-(4-nitrobenzoyl)pseudokobusine 1830805 N, Y 0.21 0.21 0.21 5 5.51819482142857 5 5.25485416666667 4.89864449402842 4.89864449402842 Yes 1.07271596725839 0.356209672638247 C24H29N3O3S COc1ccccc1CCSc2nc(N3CCOCC3)c4COC(C)(C)Cc4c2C#N BENNHOQSVJTZGE-UHFFFAOYSA-N 6-(2-methoxyphenethylthio)-3,3-dimethyl-8-morpholino-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile 1830806 N, Y 0.11 0.21 0.11 10 5.72573142857143 10 5.56344419642857 4.83791006615031 4.83791006615031 Yes 1.14996850300187 0.72553413027826 C24H29N3O3S COc1cccc(CCSc2nc(N3CCOCC3)c4COC(C)(C)Cc4c2C#N)c1 KJLIRDLEUVPPID-UHFFFAOYSA-N 6-(3-methoxyphenethylthio)-3,3-dimethyl-8-morpholino-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile 1830818 N, Y 0.121111111111111 0.232222222222222 0.121111111111111 9 6.72345138888889 9 6.67828422619047 4.64324067960558 4.64324067960558 Yes 1.43828086610358 2.03504354658489 C25H31N3O4S COc1ccc(CCSc2nc(N3CCOCC3)c4COC(C)(C)Cc4c2C#N)cc1OC JGWBKXGUUSUZDN-UHFFFAOYSA-N 6-(3,4-dimethoxyphenethylthio)-3,3-dimethyl-8-morpholino-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile 1830819 N, Y 0.135 0.135 0.135 8 5.27745703125 8 5.2028474702381 5.47175423955696 5.47175423955696 Yes 0.950855473848797 -0.268906769318861 C25H33N5O2S COCCN1CCN(CC1)c2nc(SCCc3ccccn3)c(C#N)c4CC(C)(C)OCc24 GRXXRHILAJLNGG-UHFFFAOYSA-N 8-(4-(2-methoxyethyl)piperazin-1-yl)-3,3-dimethyl-6-(2-(pyridin-2-yl)ethylthio)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile 1830820 N, Y 0.21 0.41 0.21 5 5.50128571428571 5 5.50128571428571 5.02103774738804 5.02103774738804 Yes 1.09564715324984 0.48024796689767 C25H33N5O2S COCCN1CCN(CC1)c2nc(SCCc3cccnc3)c(C#N)c4CC(C)(C)OCc24 VLGNPLNJGTVZDY-UHFFFAOYSA-N 8-(4-(2-methoxyethyl)piperazin-1-yl)-3,3-dimethyl-6-(2-(pyridin-3-yl)ethylthio)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile 1830822 N, Y 0.21 0.21 0.21 5 5.50128571428571 5 5.50128571428571 4.47441767233928 4.47441767233928 Yes 1.22949758318149 1.02686804194643 C23H34N4O4S COCCN1CCN(CC1)c2nc(SCCC3OCCO3)c(C#N)c4CC(C)(C)OCc24 NDMQFHRZYHAAEA-UHFFFAOYSA-N 6-(2-(1,3-dioxolan-2-yl)ethylthio)-8-(4-(2-methoxyethyl)piperazin-1-yl)-3,3-dimethyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile 1830855 N, Y 0.795714285714286 0.295714285714286 0.581428571428571 14 4.76657589285714 14 5.36517708333333 4.49525126316996 4.36776175086269 Yes 4.69199075262786 1.22835845665658 0.997415332470643 C27H36O9 CCC(C)C(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@@]3(O)[C@H]([C@@H]1C2(C)C)C(=O)C(=C[C@@]4(O)[C@H]3C=C(C)C4=O)CO DEJYWSYLQZVYOP-IKUTXWSVSA-N tiglin A 1831721 N, Y 0.438571428571429 0.438571428571429 0.581428571428571 7 6.84602232142857 7 6.84602232142857 5.93264287706374 5.93264287706374 Yes 1.15395827176722 0.913379444364829 C25H27FN6O4 NC(=O)c1cc(ccc1OCc2ccc(F)cc2)c3nc(nc(n3)N4CCOCC4)N5CCOCC5 WYNDFDUHWUEWJF-UHFFFAOYSA-N 5-(4,6-Dimorpholino-1,3,5-triazin-2-yl)-2-((4-fluorobenzyl)oxy)benzamide 1831987 N, Y 1.01 0.300322580645161 1.01 31 5.17856998847926 31 5.28452232142857 5.55837580280826 6.17545402051697 Yes 0.855730170424973 -0.890931699088399 C20H21N3O5 COC(=O)Nc1nc2ccc(\C=C/c3cc(OC)c(OC)c(OC)c3)cc2[nH]1 YTCQWCHHBLJMRS-WAYWQWQTSA-N (Z)-methyl 5-(3,4,5-trimethoxystyryl)-1H-benzo[d]imidazol-2-ylcarbamate 1832166 Y 1.01 1.01 1.01 4 5.65028199404762 4 5.83333035714286 4.69087628675602 4.69087628675602 Yes 1.24354811351823 1.14245407038684 C23H22ClN3O5 COc1ccc(c(c1OC)c2oc(nn2)C3=C(Cl)c4cc(C)c(C)cc4CCC3)[N+](=O)[O-] LBODNSZMIZMBCA-UHFFFAOYSA-N 2-(9-chloro-2,3-dimethyl-6,7-dihydro-5H-benzo[7]annulen-8-yl)-5-(2,3-dimethoxy-6-nitrophenyl)-1,3,4-oxadiazole 1832291 Y 1.01 1.01 0.76 4 5.52744754464286 4 5.25582440476191 4.95954669110274 4.54751797664696 Yes 1.1557567076705 0.708306428114946 C22H20N2O6 CC[C@@]1(O)[C@H](OC)C(=O)OCC2=C1C=C3N(Cc4cc5cc(O)ccc5nc34)C2=O ZTQMVNXLLRNVCB-KNQAVFIVSA-N (19S,20S)-20-ethyl-7,20-dihydroxy-19-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.0^{2,11}.0^{4,9}.0^{15,21}]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione 1832292 N, Y 1.01 0.76 0.76 4 5.47742708333333 4 5.61486458333333 6.28857214816018 6.48865404787397 Yes 0.865335791044841 -0.87378946454064 C29H25N3O7 CC[C@@]1(O)[C@H](OC(=O)C)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(OC)cc5c4c6ccncc6)C2=O CBAXMVLNMOKXJQ-UHSQPCAPSA-N (19S,20S)-20-ethyl-20-hydroxy-7-methoxy-14,18-dioxo-10-(pyridin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.0^{2,11}.0^{4,9}.0^{15,21}]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-19-yl acetate 1832294 N, Y 1.01 0.51 0.76 4 5.47122991071429 4 5.20656696428571 6.1001592879446 6.48747978626466 Yes 0.802556175251458 -1.28091282197895 C28H25N3O6 CC[C@@]1(O)[C@H](OC)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccc(OC)cc5c4c6ccncc6)C2=O MLTAWFZZGUNKDZ-NAKRPHOHSA-N (19S,20S)-20-ethyl-20-hydroxy-7,19-dimethoxy-10-(pyridin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.0^{2,11}.0^{4,9}.0^{15,21}]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione 1832295 N, Y 1.01 0.76 0.76 4 6.62048370535714 4 6.3352443452381 6.43928506602582 6.53523333333333 Yes 0.969398340059998 -0.199988988095233 C27H23N3O5 CC[C@@]1(O)[C@H](OC)C(=O)OCC2=C1C=C3N(Cc4c3nc5ccccc5c4c6ccncc6)C2=O QPPSXZZTGPKPNP-SQHAQQRYSA-N (19S,20S)-20-ethyl-20-hydroxy-19-methoxy-10-(pyridin-4-yl)-17-oxa-3,13-diazapentacyclo[11.9.0.0^{2,11}.0^{4,9}.0^{15,21}]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione 1832302 Y 1.01 1.01 1.01 3 5.5450625 3 5.25225520833333 6.58661418836793 6.68810263973862 Yes 0.785313188396073 -1.43584743140529 C28H23N3O7 CC[C@@]1(O)[C@H](OC)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc6OCOc6cc5c4c7ccncc7)C2=O DPNMWCZJIUYTOP-NAKRPHOHSA-N (5S,6S)-5-ethyl-5-hydroxy-6-methoxy-15-(pyridin-4-yl)-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.0^{2,12}.0^{4,10}.0^{16,24}.0^{18,22}]pentacosa-1(25),2,4(10),14,16(24),17,22-heptaene-7,11-dione 1832303 N, Y 0.635 0.76 0.51 8 5.66993880208333 8 5.49855989583333 6.62721542898622 6.68810263973862 Yes 0.822140477205389 -1.18954274390529 C28H24ClN3O7 [Cl-].CC[C@@]1(O)[C@H](OC)C(=O)OCC2=C1C=C3N(Cc4c3nc5cc6OCOc6cc5c4c7cc[nH+]cc7)C2=O BUNFVQNIVAGDCO-AXRKSZSQSA-N 4-[(5S,6S)-5-ethyl-5-hydroxy-6-methoxy-7,11-dioxo-8,19,21-trioxa-12,25-diazahexacyclo[12.11.0.0^{2,12}.0^{4,10}.0^{16,24}.0^{18,22}]pentacosa-1(25),2,4(10),14,16(24),17,22-heptaen-15-yl]pyridin-1-ium chloride 1832632 Y 1.01 1.01 1.01 2 3.74930729166667 2 5.03011458333333 2.93071894769106 2.93071894769106 Yes 1.71634150975011 2.09939563564227 C23H21ClO7S COc1cc(OC)c2C(=O)[C@]3(Oc2c1Cl)[C@H](C)CC(=O)C=C3S(=O)(=O)Cc4ccccc4 VWMPUTNQIXLKNG-ZLOXQWCVSA-N (1'R,6'R)-2'-(benzylsulfonyl)-7-chloro-4,6-dimethoxy-6'-methyl-3H-spiro[benzofuran-2,1'-cyclohex[2]ene]-3,4'-dione 1833241 N, Y 0.81 0.21 0.81 5 5.73180238095238 5 5.58353571428571 4.7956992074171 4.7956992074171 Yes 1.16427980004462 0.78783650686861 C21H16BrN5O2S CN(c1ccc2[nH]c(cc2n1)c3n[nH]c4ccccc34)S(=O)(=O)c5ccc(Br)cc5 RKGUOBLLKAPHGU-UHFFFAOYSA-N N-(2-(1H-Indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl)-4-bromo-N-methylbenzenesulfonamide 1833243 N, Y 0.81 0.21 0.81 5 5.29664464285714 5 5.16074107142857 5.24730196095971 5.24730196095971 Yes 0.983503733885498 -0.0865608895311398 C23H21N5O4S COc1ccc(cc1OC)S(=O)(=O)N(C)c2ccc3[nH]c(cc3n2)c4n[nH]c5ccccc45 RNWZIQQMXQOZFL-UHFFFAOYSA-N N-(2-(1H-Indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl)-3,4-dimethoxy-N-methylbenzenesulfonamide 1833244 N, Y 0.81 0.21 0.81 5 5.29664464285714 5 5.16074107142857 5.64265498845883 5.64265498845883 Yes 0.914594474052385 -0.481913917030259 C23H21N5O4S COc1ccc(OC)c(c1)S(=O)(=O)N(C)c2ccc3[nH]c(cc3n2)c4n[nH]c5ccccc45 AMTHDJUVVNHYRE-UHFFFAOYSA-N N-(2-(1H-Indazol-3-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl)-2,5-dimethoxy-N-methylbenzenesulfonamide 1833395 N, Y 0.0554545454545455 0.555454545454546 0.419090909090909 22 4.46172375020301 22 5.36143166558155 4.8139697093751 4.8139697093751 No 4.6672224860024 1.11372359804015 0.54746195620645 C28H24N2O4Se2 O=C(Nc1ccc([Se][Se]c2ccc(NC(=O)OCc3ccccc3)cc2)cc1)OCc4ccccc4 WYRTWGXSYAOFBS-UHFFFAOYSA-N Dibenzyl(diselanediyldibenzene-4,1-diyl)biscarbamate 1833613 Y 0.343333333333333 1.01 1.01 3 5.7550625 3 5.7550625 5.18438604871532 5.18438604871532 Yes 4.72333333333333 1.11007599471226 0.57067645128468 C29H20N6O5 O=C1NC2=C(C(=O)N1)C3(C(=O)N(Cc4ccc5OCOc5c4)c6ccccc36)c7c(N2)[nH]nc7c8ccccc8 AOYNRKPKXTYWBY-UHFFFAOYSA-N 1-(benzo[d][1,3]dioxol-5-ylmethyl)-3'-phenyl-8',9'-dihydrospiro[indoline-3,4'-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine]-2,5',7'(1'H,6'H)-trione 1833622 Y 0.343333333333333 1.01 1.01 3 6.0780375 3 6.0780375 4.86398358753176 4.86398358753176 Yes 4.50333333333333 1.24960074198859 1.21405391246824 C21H13BrN6O3 Brc1ccc2NC(=O)C3(C4=C(NC(=O)NC4=O)Nc5[nH]nc(c6ccccc6)c35)c2c1 YAHADTCLZKRGCG-UHFFFAOYSA-N 5-bromo-3'-phenyl-8',9'-dihydrospiro[indoline-3,4'-pyrazolo[4',3':5,6]pyrido[2,3-d]pyrimidine]-2,5',7'(1'H,6'H)-trione 1834974 N, Y 1.01 0.581428571428571 0.438571428571429 7 5.07309375 7 5.07309375 4.12332929891504 4.12332929891504 Yes 5.77833900017284 1.23033921916808 0.94976445108496 C39H39O13P CC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)C)cc2)OC3C4OC5OC(C(OCc6ccccc6)C3O5)C4OCc7ccccc7)cc1 CAMOIVZWMZPFFJ-UHFFFAOYSA-N Acetic acid 4-[(4-acetoxy-benzyloxy)-(8,9-bis-benzyloxy-2,4,10-trioxa-tricyclo[3.3.1.1*3,7*]dec-6-yloxy)-phosphoryloxymethyl]-phenyl ester 1834975 N, Y 0.41 0.41 0.61 5 5.07058599572446 5 6.74313020833333 4.83087078368652 4.83087078368652 Yes 5.56248198055388 1.3958415594771 1.91225942464681 C38H47O13PSi CC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)C)cc2)OC3C4OC5OC(C4OCc6ccccc6)C(O[Si](C)(C)C(C)(C)C)C3O5)cc1 VMSVZEXKTAPHHR-UHFFFAOYSA-N Acetic acid 4-{(4-acetoxy-benzyloxy)-[8-benzyloxy-9-(tert-butyl-dimethyl-silanyloxy)-2,4,10-trioxa-tricyclo[3.3.1.1*3,7*]dec-6-yloxy]-phosphoryloxymethyl}-phenyl ester 1834982 N, Y 0.581428571428571 0.581428571428571 0.438571428571429 7 7.71035156489323 7 6.05297649780021 6.49433003832847 6.49433003832847 Yes 6.03291566657541 0.932040173824941 -0.441353540528264 C57H58O20P2 CC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(=O)C)cc2)OC3C(OCc4ccccc4)C5OCOC(C5OCc6ccccc6)C3OP(=O)(OCc7ccc(OC(=O)C)cc7)OCc8ccc(OC(=O)C)cc8)cc1 KGSQTDHRPIECOK-UHFFFAOYSA-N Acetic acid 4-((4-acetoxy-benzyloxy)-{8,9-bis-benzyloxy-7-[bis-(4-acetoxy-benzyloxy)-phosphoryloxy]-2,4-dioxa-bicyclo[3.3.1]non-6-yloxy}-phosphoryloxymethyl)-phenyl ester 1835201 Y 0.51 1.01 0.51 2 6.902375 2 5.95533928571429 5.93607273487279 6.35945505565682 Yes 0.936454339812801 -0.40411576994253 C24H25N5O2 CN(C)CCNC(=O)c1ccc(NCc2ccncc2)c3C(=O)c4ccccc4Nc13 IEAJZIHVSPTQIQ-UHFFFAOYSA-N N-(2-(dimethylamino)ethyl)-9-oxo-1-((pyridin-4-ylmethyl)amino)-9,10-dihydroacridine-4-carboxamide 1835212 N, Y 0.51 0.51 0.51 2 5.35683928571429 2 4.93380803571429 4.20680942943654 3.51310186390813 Yes 1.40440221400973 1.42070617180616 C25H27N5O3 COc1cccc2C(=O)c3c(NCc4cccnc4)ccc(C(=O)NCCN(C)C)c3Nc12 ABYUJUKELFTOAE-UHFFFAOYSA-N N-(2-(dimethylamino)ethyl)-5-methoxy-9-oxo-1-((pyridin-3-ylmethyl)amino)-9,10-dihydroacridine-4-carboxamide 1835451 N, Y 1.01 0.121111111111111 0.898888888888889 9 4.78132589285714 9 5.45156568877551 6.09564121596999 7.34596127468618 Yes 0.74211740096716 -1.89439558591067 C18H14N4O3 [O-][N+](=O)c1ccc(\C=C\C(=O)Nc2cc([nH]n2)c3ccccc3)cc1 RQVTVIVUCMNERB-DHZHZOJOSA-N (E)-3-(4-nitrophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)acrylamide 1835453 N, Y 1.01 0.676666666666667 0.898888888888889 9 4.96013373015873 9 5.29127551020408 5.36857256095589 5.53554821030995 Yes 0.955871994818705 -0.244272700105868 C18H15N3O O=C(Nc1cc([nH]n1)c2ccccc2)\C=C\c3ccccc3 GFWICOCJHSITRR-VAWYXSNFSA-N N-(5-phenyl-1H-pyrazol-3-yl)cinnamamide 1835454 N, Y 1.01 0.454444444444444 0.898888888888889 9 5.1803498015873 9 6.08902117346939 5.35165159382905 5.93601675115342 Yes 1.02577560487616 0.153004422315969 C18H14FN3O Fc1ccc(\C=C\C(=O)Nc2cc([nH]n2)c3ccccc3)cc1 YBHPQAOUWRTUDF-DHZHZOJOSA-N (E)-3-(4-fluorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)acrylamide 1835456 N, Y 1.01 0.121111111111111 0.898888888888889 9 5.04314424603175 9 5.20540153061224 5.16875455348925 5.25494458676779 Yes 0.990572106834332 -0.0495430561555503 C19H17N3O Cc1ccc(\C=C\C(=O)Nc2cc([nH]n2)c3ccccc3)cc1 FIVQXDCGAYMKIU-VAWYXSNFSA-N (E)-N-(5-phenyl-1H-pyrazol-3-yl)-3-(p-tolyl)acrylamide 1835461 N, Y 1.01 0.565555555555556 0.898888888888889 9 4.36264454365079 9 5.03768584183673 5.75284083377312 6.63798141785433 Yes 0.758918340489287 -1.6002955760176 C18H14BrN3O Brc1ccc(cc1)c2cc(NC(=O)\C=C\c3ccccc3)n[nH]2 KKTVIBAOELMNLW-IZZDOVSWSA-N N-(5-(4-bromophenyl)-1H-pyrazol-3-yl)cinnamamide 1835464 N, Y 1.01 0.676666666666667 1.01 9 4.48510813492064 9 5.08143813775511 3.99313835856182 4.10871709851906 Yes 1.23674568385023 0.972721039236045 C19H16BrN3O Cc1ccc(\C=C\C(=O)Nc2cc([nH]n2)c3ccc(Br)cc3)cc1 OJNFKAPAAGQZSE-IZZDOVSWSA-N (E)-N-(5-(4-bromophenyl)-1H-pyrazol-3-yl)-3-(p-tolyl)acrylamide 1835467 N, Y 1.01 0.343333333333333 1.01 9 4.85196279761905 9 5.49447640306123 5.11329726559404 5.855373938684 Yes 0.938364733080756 -0.360897535622774 C19H16N4O3 Cc1ccc(cc1)c2cc(NC(=O)\C=C\c3ccc(cc3)[N+](=O)[O-])n[nH]2 YMESTCFVBCWUMM-IZZDOVSWSA-N (E)-3-(4-nitrophenyl)-N-(5-(p-tolyl)-1H-pyrazol-3-yl)acrylamide 1835470 N, Y 1.01 0.232222222222222 0.898888888888889 9 5.34591435185185 9 5.95247023809524 5.02305227913196 4.89767999075546 Yes 1.21536528505961 1.05479024733978 C19H16FN3O Cc1ccc(cc1)c2cc(NC(=O)\C=C\c3ccc(F)cc3)n[nH]2 SOTDDYLPERHLPA-IZZDOVSWSA-N (E)-3-(4-fluorophenyl)-N-(5-(p-tolyl)-1H-pyrazol-3-yl)acrylamide 1835471 N, Y 1.01 0.343333333333333 1.01 9 4.58193799603175 9 5.08143813775511 4.55421736723111 4.59714639002841 Yes 1.10534616621676 0.484291747726695 C19H16ClN3O Cc1ccc(cc1)c2cc(NC(=O)\C=C\c3ccc(Cl)cc3)n[nH]2 SDCXOMGIBPDNHA-IZZDOVSWSA-N (E)-3-(4-chlorophenyl)-N-(5-(p-tolyl)-1H-pyrazol-3-yl)acrylamide 1835472 N, Y 1.01 0.676666666666667 0.898888888888889 9 5.67178125 9 6.28232589285714 4.79690960576756 4.62892999075546 Yes 1.35718749374126 1.65339590210168 C20H19N3O Cc1ccc(\C=C\C(=O)Nc2cc([nH]n2)c3ccc(C)cc3)cc1 BMJALAOVCONUNT-FMIVXFBMSA-N (E)-3-(p-tolyl)-N-(5-(p-tolyl)-1H-pyrazol-3-yl)acrylamide 1835473 N, Y 1.01 0.343333333333333 0.898888888888889 9 5.1318578042328 9 5.47928061224489 6.10833957691865 7.25264325399214 Yes 0.755487402365873 -1.77336264174725 C20H19N3O2 COc1ccc(\C=C\C(=O)Nc2cc([nH]n2)c3ccc(C)cc3)cc1 ZDBUJSGQHHZANH-KPKJPENVSA-N (E)-3-(4-methoxyphenyl)-N-(5-p-tolyl-1H-pyrazol-3-yl)acrylamide 1835474 N, Y 1.01 0.676666666666667 1.01 9 4.72490029761905 9 5.38974234693877 3.93229875118274 3.44902959851906 Yes 1.5626837036287 1.94071274841971 C19H16BrN3O Cc1ccc(cc1)c2cc(NC(=O)\C=C\c3ccc(Br)cc3)n[nH]2 NICRYUIKMHZOAQ-IZZDOVSWSA-N (E)-3-(4-bromophenyl)-N-(5-(p-tolyl)-1H-pyrazol-3-yl)acrylamide 1835814 N, Y 0.388378378378378 0.51 0.0910810810810811 74 3.91507335907336 74 5.2738925382653 7.32285326723873 7.83919329891502 Yes 7.83919329891502 0.67275959874535 -2.56530076064972 C20H18N2O3 COc1cc(cc(OC)c1OC)\C(=C\c2cc3ccccc3[nH]2)\C#N XTHURULJPZSEPP-OQLLNIDSSA-N (Z)-3-(1H-indol-2-yl)-2-(3,4,5-trimethoxyphenyl)acrylonitrile 1835832 N, Y 0.76 0.385 0.76 8 4.63683482142857 8 7.26051785714286 5.06491190731369 4.99189945618498 Yes 4.7725 1.4544599547467 2.26861840095788 C19H15N3O2 COc1ccc(cc1)c2cc(\C=C\3/C(=O)Nc4ccccc34)[nH]n2 DCUBQOUOHIYSBS-YBEGLDIGSA-N (Z)-3-((3-(4-Methoxyphenyl)-1H-pyrazol-5-yl)methylene)indolin-2-one 1835833 N, Y 0.828181818181818 0.282727272727273 0.646363636363636 11 3.81730722402597 11 7.27180357142857 5.2926931909957 5.31887890050877 Yes 5.2375 1.3671684780665 1.9529246709198 C19H14ClN3O2 COc1ccc(cc1)c2cc(\C=C\3/C(=O)Nc4ccc(Cl)cc34)[nH]n2 CMNWETUIASLFMP-SXGWCWSVSA-N (Z)-5-Chloro-3-((3-(4-methoxyphenyl)-1H-pyrazol-5-yl)methylene)indolin-2-one 1835834 N, Y 0.828181818181818 0.282727272727273 0.646363636363636 11 4.24875324675325 11 7.27180357142857 5.40368141591203 5.38802083333333 Yes 5.525 1.34962424911966 1.88378273809524 C19H14ClN3O2 COc1ccc(cc1)c2cc(\C=C\3/C(=O)Nc4cc(Cl)ccc34)[nH]n2 SMOZMGWLNJZMEF-SXGWCWSVSA-N (Z)-6-Chloro-3-((3-(4-methoxyphenyl)-1H-pyrazol-5-yl)methylene)indolin-2-one 1835835 N, Y 0.81 0.31 0.71 10 3.43585491071428 10 6.78618303571428 5.39495796650864 5.68292778470631 Yes 5.13 1.19413501152997 1.10325525100797 C20H17N3O3 COc1ccc(cc1)c2cc(\C=C\3/C(=O)Nc4ccc(OC)cc34)[nH]n2 SQMNHDOHVIIMLZ-MFOYZWKCSA-N (Z)-5-Methoxy-3-((3-(4-methoxyphenyl)-1H-pyrazol-5-yl)methylene)indolin-2-one 1835836 N, Y 0.724285714285714 0.295714285714286 1.01 7 3.65180612244898 7 5.85421428571429 4.73901892215868 4.59820238842431 Yes 4.5875 1.27315280868278 1.25601189728998 C19H14N4O4 COc1ccc(cc1)c2cc(\C=C\3/C(=O)Nc4ccc(cc34)[N+](=O)[O-])[nH]n2 OCGLTQJMTLEDBS-PXNMLYILSA-N (Z)-3-((3-(4-Methoxyphenyl)-1H-pyrazol-5-yl)methylene)-5-nitroindolin-2-one 1835838 N, Y 0.867142857142857 0.438571428571429 1.01 7 4.5230712159864 7 6.85949950396825 5.10966041679833 4.6276875 Yes 4.5975 1.48227370667709 2.23181200396825 C21H19N3O4 COc1cc(cc(OC)c1OC)c2cc(\C=C\3/C(=O)Nc4ccccc34)[nH]n2 YWZGSEUBCHQZRX-GDNBJRDFSA-N (Z)-3-((3-(3,4,5-Trimethoxyphenyl)-1H-pyrazol-5-yl)methylene)indolin-2-one 1835839 N, Y 0.724285714285714 0.152857142857143 1.01 7 4.69714264455782 7 6.85949950396825 5.3079607664065 4.66240411109978 Yes 4.5425 1.47123658535687 2.19709539286847 C20H17N3O3 COc1ccc(cc1OC)c2cc(\C=C\3/C(=O)Nc4ccccc34)[nH]n2 FAYPMKOPLYBXCF-GDNBJRDFSA-N (Z)-3-((3-(3,4-Dimethoxyphenyl)-1H-pyrazol-5-yl)methylene)indolin-2-one 1835842 N, Y 0.867142857142857 0.581428571428571 1.01 7 4.5230712159864 7 6.85949950396825 5.09004038803238 4.6451875 Yes 4.6675 1.47668947786677 2.21431200396825 C21H19N3O4 COc1ccc2NC(=O)\C(=C/c3cc(n[nH]3)c4ccc(OC)c(OC)c4)\c2c1 CQRMSBHCRMLVHE-SXGWCWSVSA-N (Z)-3-((3-(3,4-Dimethoxyphenyl)-1H-pyrazol-5-yl)methylene)-5-methoxyindolin-2-one 1835845 N, Y 0.867142857142857 0.581428571428571 1.01 7 4.40516071428571 7 5.03959375 5.64366923117842 4.845 Yes 4.845 1.04016382868937 0.19459375 C22H21N3O5 COc1ccc2NC(=O)\C(=C/c3cc(n[nH]3)c4cc(OC)c(OC)c(OC)c4)\c2c1 CFOBFOOMABACFX-SXGWCWSVSA-N (Z)-5-Methoxy-3-((3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl)methylene)indolin-2-one 1835847 N, Y 0.867142857142857 0.724285714285714 1.01 7 4.33309948979592 7 7.44389880952381 4.02944334378703 4.676 Yes 4.565 1.59193729887164 2.76789880952381 C19H12N4O5 [O-][N+](=O)c1ccc2NC(=O)\C(=C/c3cc(n[nH]3)c4ccc5OCOc5c4)\c2c1 VYMDAEFTBLYAFK-NSIKDUERSA-N (Z)-3-((3-(Benzo[d][1,3]dioxol-5-yl)-1H-pyrazol-5-yl)methylene)-5-nitroindolin-2-one 1835849 N, Y 0.724285714285714 0.295714285714286 0.724285714285714 7 3.66987308673469 7 5.89637053571429 5.35839125758891 4.62040167372189 Yes 4.61 1.27615972638253 1.2759688619924 C19H12ClN3O3 Clc1ccc2NC(=O)\C(=C/c3cc(n[nH]3)c4ccc5OCOc5c4)\c2c1 ZPYHJFPYDNZFRP-AUWJEWJLSA-N (Z)-3-((3-(Benzo[d][1,3]dioxol-5-yl)-1H-pyrazol-5-yl)methylene)-5-chloroindolin-2-one 1835850 N, Y 0.724285714285714 0.438571428571429 0.724285714285714 7 4.44897448979592 7 7.44389880952381 4.60841341773932 4.70275 Yes 4.7425 1.58288210292357 2.74114880952381 C20H15N3O4 COc1ccc2NC(=O)\C(=C/c3cc(n[nH]3)c4ccc5OCOc5c4)\c2c1 BENWLVFZNPUEQS-CHHVJCJISA-N (Z)-3-((3-(Benzo[d][1,3]dioxol-5-yl)-1H-pyrazol-5-yl)methylene)-5-methoxyindolin-2-one 1835852 N, Y 0.724285714285714 0.438571428571429 0.724285714285714 7 4.80286989795918 7 7.10619642857143 4.70778093581877 4.56513908002124 Yes 4.56 1.55662211030345 2.54105734855019 C19H14FN3O2 COc1ccc(cc1)c2cc(\C=C\3/C(=O)Nc4ccc(F)cc34)[nH]n2 UVRDLMKFFQQHSV-SXGWCWSVSA-N (Z)-5-Fluoro-3-((3-(4-methoxyphenyl)-1H-pyrazol-5-yl)methylene)indolin-2-one 1836388 N, Y 0.81 0.21 0.41 5 5.77783035714286 5 5.77783035714286 5.82256465571067 5.82256465571067 Yes 0.992317079978848 -0.0447342985678096 C26H28N2O5S Cc1ccc(cc1)S(=O)(=O)NCC(=O)N2Cc3ccccc3[C@@H](OCc4ccccc4)[C@@H]2CO KNBCQXKCASERBP-AZGAKELHSA-N N-(2-((3S,4R)-4-(benzyloxy)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)-4-methylbenzenesulfonamide 1837124 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 5.23615625 6 5.23615625 5.51536453645517 5.90035454469787 Yes 0.887430782393453 -0.66419829469787 C23H20ClN3O2S NS(=O)(=O)c1ccc(cc1)N2N=C3C(CCc4ccccc34)C2c5ccccc5Cl OSUYLEWFDXTOCS-UHFFFAOYSA-N 4-(3-(2-Chlorophenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl)benzenesulfonamide 1837147 N, Y 0.0725 0.41625 0.0725 32 4.31280022321429 32 5.14255803571429 4.07154970121926 4.07154970121926 No 1.26304685269452 1.07100833449503 C37H76Br4N4 [Br-].[Br-].[Br-].[Br-].CCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCC)(CC3)CC4)(CC1)CC2 RHKOXKMRGQETIC-UHFFFAOYSA-J 1,5-Bis-(4-decyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentane tetrabromide 1837148 N, Y 0.0789655172413793 0.527241379310345 0.0789655172413793 29 5.24296536330049 29 6.12005803571429 4.94318696917494 4.94318696917494 No 1.23807941594728 1.17687106653935 C41H84Br2Cl2N4 [Cl-].[Cl-].[Br-].[Br-].CCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 BSRYGGHHQLMYKF-UHFFFAOYSA-J 1,5-Bis-(4-dodecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentane dichloride dibromide 1837149 N, Y 0.0814285714285714 0.438571428571429 0.0814285714285714 28 5.24145089285714 28 5.24145089285714 4.31249054227601 4.31249054227601 Yes 1.21541156820505 0.928960350581129 C45H92Br4N4 [Br-].[Br-].[Br-].[Br-].CCCCCCCCCCCCCC[N+]12CC[N+](CCCCC[N+]34CC[N+](CCCCCCCCCCCCCC)(CC3)CC4)(CC1)CC2 AWBJRYBUMCUOQO-UHFFFAOYSA-J 1,5-Bis-(4-tetradecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)pentane tetrabromide 1837644 N, Y 1.01 0.76 0.76 4 4.97713035714286 4 4.97627232142857 4.9472121038509 4.9472121038509 Yes 1.00587405936266 0.02906021757767 C30H35BrN2O7 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)CCNC2=O)c3ccc(Br)cc3)cc1 VEFLCJDWMJMWSG-SFSIGREXSA-N (3S,10R,16S,E)-16-(4-bromophenyl)-3-isobutyl-10-(4-methoxybenzyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetraone 1837826 N, Y 1.01 0.438571428571429 1.01 7 4.8309149659864 7 5.49523720238095 6.47321070738536 7.53804732026199 Yes 0.729000093646263 -2.04281011788104 C21H24O5 COc1ccc2\C(=C/c3cc(OC)c(OC)c(OC)c3)\[C@H](O)CCc2c1 ZMFSGTZTXVKBCT-JIARHERNSA-N (R,E)-6-Methoxy-1-(3,4,5-trimethoxybenzylidene)-1,2,3,4-tetrahydronaphthalen-2-ol 1837827 N, Y 1.01 0.724285714285714 1.01 7 5.05549744897959 7 5.89734285714286 7.05374136422262 8.03858744980159 Yes 0.733629246925517 -2.14124459265873 C21H24O5 COc1ccc(\C=C/2\[C@@H](O)CCc3c(OC)c(OC)c(OC)cc23)cc1 YGFKYBCDKORELH-RLGUWMIQSA-N (S,E)-5,6,7-Trimethoxy-1-(4-methoxybenzylidene)-1,2,3,4-tetrahydronaphthalen-2-ol 1837828 N, Y 1.01 0.438571428571429 1.01 7 4.37425659013605 7 5.12223422619047 5.08265994917133 5.37233251220104 Yes 0.953446983141388 -0.250098286010566 C21H24O5 COc1ccc(\C=C/2\[C@H](O)CCc3c(OC)c(OC)c(OC)cc23)cc1 YGFKYBCDKORELH-ZKTNYTPDSA-N (R,E)-5,6,7-Trimethoxy-1-(4-methoxybenzylidene)-1,2,3,4-tetrahydronaphthalen-2-ol 1837829 N, Y 1.01 0.81 1.01 5 5.09249791666667 5 5.62820486111111 5.1093444542727 4.25146669529134 Yes 1.32382663783879 1.37673816581977 C21H23FO5 COc1ccc(\C=C/2\[C@@H](O)CCc3c(OC)c(OC)c(OC)cc23)cc1F ZMNZXQNJLFXABB-FVLHSZHDSA-N (S,E)-1-(3-Fluoro-4-methoxybenzylidene)-5,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol 1838194 Y 0.81 1.01 1.01 5 5.62131696428571 5 5.62131696428571 3.93531023191559 3.93531023191559 Yes 4.71172750325201 1.42843044970038 1.68600673237012 C45H74N2O4 CCCCCCCCC(=O)N1CCN(CCOC(=O)[C@]23CC[C@H]([C@@H]2[C@H]4CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=C)C)CC1 ZPCYWIQHEDNHAV-DLQXTTHASA-N (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-2-(4-nonanoylpiperazin-1-yl)ethyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate 1838195 N, Y 0.81 0.21 1.01 5 5.70669017857143 5 5.70669017857143 3.91845589815154 3.91845589815154 Yes 4.777242501084 1.45636197698779 1.78823428041989 C44H72N2O4 CCCCC(CC)C(=O)N1CCN(CCOC(=O)[C@]23CC[C@H]([C@@H]2[C@H]4CC[C@@H]5[C@@]6(C)CCC(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)CC3)C(=C)C)CC1 MVUNEIWUJPVHMJ-XRXWOIHPSA-N (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-2-(4-(2-ethylhexanoyl)piperazin-1-yl)ethyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate 1838839 N, Y 0.343333333333333 0.176666666666667 0.176666666666667 6 4.80250651041667 6 5.95520703125 2.68901375695236 2.68901375695236 Yes 2 2.21464357177534 3.26619327429764 C30H28N4O7 COc1ccc(c(c1)[N+](=O)[O-])n2cc(COc3ccc(\C=C\C(=O)c4cc5CCC(C)(C)Oc5cc4O)cc3)nn2 WBWXUVWKFFYGCG-IZZDOVSWSA-N (E)-1-(7-hydroxy-2,2-dimethylchroman-6-yl)-3-(4-((1-(4-methoxy-2-nitrophenyl)-1H-1,2,3-triazol-4-yl)methoxy)phenyl)prop-2-en-1-one 1838956 Y 0.343333333333333 1.01 0.343333333333333 3 6.40009375 3 6.40009375 5.22200331449154 5.22200331449154 Yes 1.22560124238894 1.17809043550846 C25H25NO6 COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)[C@]4(O)C(=O)c5ccccc5[C@]24O)c(OC)c1 ZLNBYQCJYWOYBO-LOSJGSFVSA-N 7,7-Dimethyl-5-[(2,4-dimethoxyphenyl)]-(4bRS,9bRS)-dihydroxy-4b,5,6,7,8,9b-hexahydroindeno[1,2-b]indole-9,10-dione 1838957 Y 0.343333333333333 1.01 0.343333333333333 3 6.364125 3 6.364125 5.17580261658923 5.17580261658923 Yes 1.22959190514762 1.18832238341077 C25H25NO6 COc1ccc(cc1OC)N2C3=C(C(=O)CC(C)(C)C3)[C@]4(O)C(=O)c5ccccc5[C@]24O FCNYXHDKXHNGEY-LOSJGSFVSA-N 7,7-Dimethyl-5-[(3,4-dimethoxyphenyl)]-(4bRS,9bRS)-dihydroxy-4b,5,6,7,8,9b-hexahydroindeno[1,2-b]indole-9,10-dione 1839129 N, Y 0.926666666666667 0.0516666666666667 0.218333333333333 24 3.77711050347222 24 5.57212529761905 3.49817921684163 3.49817921684163 Yes 1.59286444524987 2.07394608077742 C21H15ClN2O2S2 COc1ccc(\C=C\2/S\C(=N/c3csc(c3)c4ccc(Cl)cc4)\NC2=O)cc1 WNUNKUIFYAQDCA-GRSHGNNSSA-N 2-{[5-(4-Chlorophenyl)-3-thienyl]imino}-5-(4-methoxybenzylidene)-1,3-thiazolidin-4-one 1839202 N, Y 0.51 0.76 0.76 4 5.327184375 4 5.7075375 5.31262980911628 5.31262980911628 Yes 1.07433374902314 0.39490769088372 C22H24N4O5 COc1cc(cc(c1)c2nc(N3CCOCC3)c4cc(OC)c(OC)cc4n2)C(=O)N DPPWUQVKIGSRNI-UHFFFAOYSA-N 3-methoxy-5-(6,7-dimethoxy-4-morpholinoquinazolin-2-yl)benzamide 1839298 N, Y 0.91 0.26 0.26 20 4.19851220238095 20 5.00551339285714 4.73613019056144 4.73613019056144 Yes 1.0568783355729 0.269383202295701 C21H17ClN4OS2 CN(C)c1ccc(\C=C\2/S\C(=N/c3nc(cs3)c4ccc(Cl)cc4)\NC2=O)cc1 OBZMLVPSDUCMEZ-WQRHYEAKSA-N 2-{[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]imino}-5-(4-dimethylaminobenzylidene)-1,3-thiazolidin-4-one 1839300 N, Y 0.914761904761905 0.152857142857143 0.248095238095238 21 4.40980416666667 21 6.2354375 4.54981918522167 4.54981918522167 Yes 1.37048028639323 1.68561831477833 C20H14ClN3O2S2 COc1ccc(\C=C\2/S\C(=N/c3nc(cs3)c4ccc(Cl)cc4)\NC2=O)cc1 VRQLELFWUPQSKB-YVLHZVERSA-N 2-{[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]imino}-5-(4-methoxybenzylidene)-1,3-thiazolidin-4-one 1839381 N, Y 0.09 0.73 0.13 25 5.45361892857143 25 5.22301785714286 5.27766667236402 5.27766667236402 Yes 0.989645269659161 -0.0546488152211611 C22H21F3N4O5 COc1cc2nc(nc(N3CCOCC3)c2cc1OC)c4cc(OC(F)(F)F)cc(c4)C(=O)N JBVPCMMERZJZFC-UHFFFAOYSA-N 3-(6,7-Dimethoxy-4-morpholinoquinazolin-2-yl)-5-(trifluoromethoxy)benzamide 1839389 N, Y 0.51 0.51 1.01 2 4.6635625 2 5.72578125 4.57301976468155 4.57301976468155 Yes 1.25207883294568 1.15276148531845 C22H24N4O4 COc1cc2nc(nc(N3CCOCC3)c2cc1OC)c4ccc(NC(=O)C)cc4 CLGRSHQUXJBWGX-UHFFFAOYSA-N N-(4-(6,7-Dimethoxy-4-morpholinoquinazolin-2-yl)phenyl)acetamide 1839390 Y 0.51 1.01 1.01 2 4.731428125 2 4.9885625 4.15552947613474 4.15552947613474 Yes 1.20046375044369 0.833033023865259 C24H28N4O6 COCCOc1cc2c(nc(nc2cc1OC)c3cc(OC)cc(c3)C(=O)N)N4CCOCC4 KXULXHUVLYSTDV-UHFFFAOYSA-N 3-Methoxy-5-(7-methoxy-6-(2-methoxyethoxy)-4-morpholinoquinazolin-2-yl)benzamide 1839440 N, Y 0.176666666666667 0.176666666666667 0.176666666666667 6 5.39268541666667 6 5.203796875 5.78792710420027 5.95868416674255 Yes 0.873313088826585 -0.75488729174255 C29H20N4O6S Cc1onc(NS(=O)(=O)c2ccc(cc2)N3C(=O)\C(=C\C4=COc5ccccc5C4=O)\N=C3c6ccccc6)c1 YRVLANAPTLVFNH-JLPGSUDCSA-N N-(5-Methylisoxazol-3-yl)-4-(5-oxo-4-((4-oxo-4H-chromen-3-yl)methylene)-2-phenyl-4,5-dihydro-1H-imidazol-1-yl)benzenesulfonamide 1839441 Y 0.51 1.01 0.51 2 5.77578125 2 5.77578125 5.05913736544555 5.05913736544555 Yes 1.14165337542507 0.71664388455445 C29H19N5O5S O=C1N(C(=N/C/1=C\C2=COc3ccccc3C2=O)c4ccccc4)c5ccc(cc5)S(=O)(=O)Nc6ncccn6 HARUUKXCOASBCJ-ULJHMMPZSA-N 4-(5-Oxo-4-((4-oxo-4H-chromen-3-yl)methylene)-2-phenyl-4,5-dihydro-1H-imidazol-1-yl)-N-(pyrimidin-2-yl)benzenesulfonamide 1840053 N, Y 0.568823529411765 0.186470588235294 0.0394117647058824 34 6.05151339285714 34 6.05151339285714 3.80938300590289 3.80938300590289 No 1.58858098108799 2.24213038695425 C51H79FN2O15 CC[C@H]([C@H]1CC[C@H](C)[C@@H](O1)[C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]5CC[C@](O)(CC)[C@H](C)O5)[C@H](O)C=C3)[C@H](C)C[C@@H]2C)C(=O)OC[C@H]6O[C@H](C[C@@H]6O)N7C=C(F)C(=O)NC7=O VKLNFXHMPBWPKG-MHIDINTOSA-N [(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl (2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5'7.3'5]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoate 1840394 N, Y 0.65 0.57 0.05 25 4.65976922619048 25 5.26241564849625 5.01719273284752 4.87366600653794 No 1.07976534326251 0.388749641958306 C29H35N5O3 ONC(=O)CCCCCCN1C\C=C\CCOc2cccc(c2)c3ccnc(Nc4cccc(C1)c4)n3 ZIPPYYQACBCRLZ-ZZXKWVIFSA-N 7-(7-Oxa-macrocycle-1-yl)-N-hydroxyheptanamide 1840524 Y 0.81 1.01 0.21 5 6.177125 5 6.177125 4.94093534758831 5.06180342211755 Yes 1.22034075306225 1.11532157788245 C31H43NO3 CN(C)C(=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 RRRZQVJZDVPAJN-ZRCCSVPJSA-N N,N-dimethyl-3-Hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-carboxamide 1840525 N, Y 0.454444444444444 0.232222222222222 0.343333333333333 9 5.77459027777778 9 5.71115178571429 5.15524145525181 5.42532391765807 Yes 1.05268401894418 0.285827868056217 C31H43NO4 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)NCCO BJYZENDLYHSAQT-ZRCCSVPJSA-N N-(2-hydroxy)ethyl-3-Hydroxy-9beta,13alpha-dimethyl-2-oxo-24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-carboxamide 1840661 N, Y 0.11 0.41 0.11 10 5.94184375 10 5.94184375 5.60330695945123 5.60330695945123 Yes 5.762 1.06041732016443 0.33853679054877 C36H58N2O3 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](NC(=O)C6CCCNC6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O KKJIMRSQNWSBEO-XJWZVBOLSA-N (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(piperidine-3-carboxamido)-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 1840662 N, Y 0.186470588235294 0.186470588235294 0.0688235294117647 17 5.75539522058824 17 5.76130208333333 5.77294380000614 5.77294380000614 No 5.948 0.99798340031081 -0.0116417166728064 C36H58N2O3 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](NC(=O)C6CCNCC6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O VSOPTIJSDHKYMS-KTQFYHDFSA-N (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(piperidine-4-carboxamido)-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 1840667 N, Y 0.11 0.41 0.11 10 6.48290625 10 6.48290625 5.06784822140215 5.06784822140215 Yes 5.678 1.27922265363471 1.41505802859785 C36H57NO4 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)C6CCNCC6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(=O)O ROFOSUQIJMEOGA-KTQFYHDFSA-N (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(piperidine-4-carbonyloxy)-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid 1840778 Y 1.01 1.01 0.81 5 6.7096875 5 6.7096875 5.62678976169419 5.62678976169419 Yes 1.19245391851636 1.08289773830581 C48H56N4O10S CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)C(=O)N6CCC[C@H]6C(=O)OCC#CCOc7no[n+]([O-])c7S(=O)(=O)c8ccccc8 RJADINRFWGIZQM-YDOUTGMUSA-N 4-(4-((S)-1-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carbonyl)pyrrolidine-2-carbonyloxy)but-2-ynyloxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1840779 Y 1.01 1.01 0.81 5 5.06276339285714 5 5.06276339285714 4.8044547591527 4.8044547591527 Yes 1.05376440130118 0.25830863370444 C47H56N4O10S CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)C(=O)NCCCC(=O)OCC#CCOc6no[n+]([O-])c6S(=O)(=O)c7ccccc7 OUXKEWVUOOSGKC-GEZDIYSTSA-N 4-(4-(4-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)butanoyloxy)but-2-ynyloxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1840780 Y 0.968333333333333 1.01 0.51 48 5.79190625 48 5.79190625 5.58947426392811 5.54743233870348 Yes 1.04406974188597 0.244473911296525 C45H52N4O10S CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)C(=O)NCC(=O)OCC#CCOc6no[n+]([O-])c6S(=O)(=O)c7ccccc7 ATBHJBNVRXUIPV-GRKOGERCSA-N 4-(4-(2-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)acetoxy)but-2-ynyloxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1840781 Y 1.01 1.01 0.81 5 5.59193303571429 5 5.59193303571429 5.57138650304667 5.57138650304667 Yes 1.00368786704286 0.0205465326676206 C44H54N4O10S CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]34C)C(=O)NCC(=O)OCCCOc6no[n+]([O-])c6S(=O)(=O)c7ccccc7 MNBJBRCLESINSV-PLOIHMDKSA-N 4-(3-(2-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)acetoxy)propoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1840782 Y 1.01 1.01 0.81 5 5.93590625 5 5.93590625 3.82955650164035 3.82955650164035 Yes 1.55002446039311 2.10634974835965 C45H56N4O10S CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)C(=O)NCC(=O)OCCCCOc6no[n+]([O-])c6S(=O)(=O)c7ccccc7 BCKWZYLMFACXOZ-GRKOGERCSA-N 4-(4-(2-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)acetoxy)butoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1840783 Y 1.01 1.01 0.81 5 5.773375 5 5.773375 6.40351934494105 6.40351934494105 Yes 0.901594059298207 -0.63014434494105 C47H60N4O10S CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)C(=O)NCC(=O)OCCCCCCOc6no[n+]([O-])c6S(=O)(=O)c7ccccc7 PJBHWENVSYBFAR-GEZDIYSTSA-N 4-(6-(2-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)acetoxy)hexyloxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1840784 Y 1.01 1.01 0.81 5 5.52703125 5 5.52703125 5.44573073637359 5.44573073637359 Yes 1.01492922025751 0.0813005136264104 C45H56N4O11S CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)C(=O)NCC(=O)OCCOCCOc6no[n+]([O-])c6S(=O)(=O)c7ccccc7 VNJVAYFQKVSVGJ-GRKOGERCSA-N 4-(2-(2-(2-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)acetoxy)ethoxy)ethoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1840785 Y 1.01 1.01 0.51 8 5.836125 8 5.836125 6.09975212194007 6.09975212194007 Yes 0.956780682776955 -0.263627121940069 C46H54N4O10S C[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]3C(=O)C=C4[C@@](C)(CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)[C@]3(C)CC2)C(=O)OCC#CCOc6no[n+]([O-])c6S(=O)(=O)c7ccccc7 KKTRYVKRKJDYMA-BFASAQIJSA-N 4-(4-((R)-2-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)propanoyloxy)but-2-ynyloxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1840786 Y 1.01 1.01 0.81 5 5.52703125 5 5.52703125 5.90678104817741 5.90678104817741 Yes 0.935709518419582 -0.37974979817741 C46H54N4O10S CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)C(=O)NCCC(=O)OCC#CCOc6no[n+]([O-])c6S(=O)(=O)c7ccccc7 ZDDKILVGVIZPQG-OQGLAKQFSA-N 4-(4-(3-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)propanoyloxy)but-2-ynyloxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide 1840787 N, Y 0.26 0.51 0.51 4 6.68105625 4 6.68105625 5.76645247337671 5.76645247337671 Yes 1.15860770219575 0.914603776623289 C33H44N2O5 CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C4[C@@]3(C)CC[C@H]5C(C)(C)C(=O)C(=C[C@]45C)C#N)C(=O)NCC(=O)O CHVPAYZGZUZERV-NHKRGVRJSA-N 2-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxamido)acetic acid 1841143 Y 0.51 1.01 0.51 2 5.53475 2 5.53475 5.68586132035469 5.68586132035469 Yes 0.973423319381053 -0.151111320354691 C31H29N3O7 COc1cccc(c1)c2cc(ccc2OC)C(=O)NC3=Cc4ccc5OC(CN6CCCC6)C(=O)Nc5c4OC3=O GHDYQHBPDJIJBZ-UHFFFAOYSA-N N-(2,9-dioxo-3-(pyrrolidin-1-ylmethyl)-1,2,3,9-tetrahydrochromeno[7,8-b][1,4]oxazin-8-yl)-3',6-dimethoxy-[1,1'-biphenyl]-3-carboxamide 1841146 N, Y 0.51 0.51 0.51 2 5.10009821428572 2 5.10009821428572 5.19374791886197 5.19374791886197 Yes 0.981968762050206 -0.0936497045762499 C31H27N3O8 COc1cccc(c1)c2cc(ccc2OC)C(=O)NC3=Cc4ccc5OC(C(=O)N6CCCC6)C(=O)Nc5c4OC3=O OGCFAFBSJHYKRA-UHFFFAOYSA-N N-(2,9-dioxo-3-(pyrrolidine-1-carbonyl)-1,2,3,9-tetrahydrochromeno[7,8-b][1,4]oxazin-8-yl)-3',6-dimethoxy-[1,1'-biphenyl]-3-carboxamide 1841147 N, Y 0.51 0.51 0.51 2 6.3089375 2 6.3089375 4.93797798566387 4.93797798566387 Yes 1.2776358092961 1.37095951433613 C27H21N3O8 COc1cccc(c1)c2cc(ccc2OC)C(=O)NC3=Cc4ccc5OC(C(=O)N)C(=O)Nc5c4OC3=O WZOGSSSKSJXWMK-UHFFFAOYSA-N 8-(3',6-dimethoxybiphenyl-3-ylcarboxamido)-2,9-dioxo-1,2,3,9-tetrahydrochromeno[7,8-b][1,4]oxazine-3-carboxamide 1841157 N, Y 0.51 0.51 0.51 2 4.796625 2 6.1595 4.0784706436244 4.0784706436244 Yes 1.51024747710977 2.0810293563756 C33H33N3O7 COc1cccc(c1)c2cc(ccc2OC)C(=O)NC3=Cc4ccc5OC(CCCN6CCCC6)C(=O)Nc5c4OC3=O PYMFLVBSZHIWDR-UHFFFAOYSA-N N-(2,9-dioxo-3-(3-(pyrrolidin-1-yl)propyl)-1,2,3,9-tetrahydrochromeno[7,8-b][1,4]oxazin-8-yl)-3',6-dimethoxy-[1,1'-biphenyl]-3-carboxamide 1841574 N, Y 0.71 0.31 0.31 10 3.44959434523809 10 5.14877790178571 5.2299966681313 5.31493449228661 Yes 0.968737791454996 -0.166156590500901 C17H12F3N5O Nc1nonc1c2nc3ccccc3n2Cc4cccc(c4)C(F)(F)F JDOHQJAEXBDMOS-UHFFFAOYSA-N 3-Amino-4-[1-(3-trifluoromethylbenzyl)-1H-benzimidazol-2-yl]-furazan 1841831 N, Y 0.61 0.51 0.81 10 6.99007232142857 10 7.05708214285714 5.70271631553629 6.13539694666975 Yes 8 1.1502242160041 0.921685196187394 C23H19BrN4O6 Br.COc1cc2C3=C(C(=O)c2cc1O)c4ccc(cc4C(=O)N3CCCn5ccnc5)[N+](=O)[O-] QWKZNCVXWYLZDL-UHFFFAOYSA-N 6-(3-(1H-Imidazol-1-yl)propyl)-9-hydroxy-8-methoxy-3-nitro-5H-indeno[1,2-c]isoquinoline-5,11(6H)-dione Hydrobromide 1841834 N, Y 0.61 0.61 0.81 10 7.08735267857143 10 6.28282142857143 6.70155671099236 7.30052714887409 Yes 7.33284292927947 0.860598323990945 -1.01770572030266 C23H19BrN4O6 Br.COc1cc2C(=O)C3=C(N(CCCn4ccnc4)C(=O)c5cc(ccc35)[N+](=O)[O-])c2cc1O VILPBRMMVLUJJE-UHFFFAOYSA-N 6-(3-(1H-Imidazol-1-yl)propyl)-8-hydroxy-9-methoxy-3-nitro-5H-indeno[1,2-c]isoquinoline-5,11(6H)-dione Hydrobromide 1841839 N, Y 0.61 0.71 0.81 10 5.73057541666667 10 5.03925708333333 6.80887622010984 7.52595125049344 Yes 7.6384118557569 0.669584071914222 -2.48669416716011 C23H22BrN3O6 Br.Oc1ccc2C(=O)C3=C(N(CCCN4CCOCC4)C(=O)c5cc(ccc35)[N+](=O)[O-])c2c1 FZQUOGOSRNOYNJ-UHFFFAOYSA-N 8-(Hydroxy)-6-(3-morpholinopropyl)-3-nitro-5H-indeno[1,2-c]-isoquinoline-5,11(6H)-dione hydrobromide 1841862 N, Y 1.01 0.21 0.81 5 5.26308303571429 5 6.45280803571429 4.75838368725393 4.75838368725393 Yes 2 1.35609241705311 1.69442434846036 C20H27NO5 CC1(C)CC[C@H](O)[C@]23C=N[C@@](O)([C@@H](O)[C@H]12)[C@H]4C[C@H]5C[C@H](OC(=O)C5=C)[C@@H]34 JEVDHXSLGNZQKD-IKTVSAKQSA-N kaurine A 1843094 N, Y 0.21 0.21 0.41 5 4.90165663690476 5 5.96760044642857 4.30435408620077 4.30435408620077 Yes 1.38641020857461 1.6632463602278 C37H31ClF21N7O5S Cc1nc(Nc2ncc(s2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCOC(=O)CCCC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC4 AHHMKHXILPMRHU-UHFFFAOYSA-N 2-(4-(6-((5-((2-Chloro-6-methylphenyl)carbamoyl)thiazol-2-yl)amino)-2-methylpyrimidin-4-yl)piperazin-1-yl)ethyl(1H,1H,2H,2H-perfluoro-1-decyl)glutarate 1843381 N, Y 1.01 0.51 0.843333333333333 6 4.418625 6 5.59684375 4.57522799152986 4.49549754235159 Yes 1.24498872422301 1.10134620764841 C26H23FN2O6 COc1cc(cc(OC)c1OC)C(=O)N2N=C(CC2c3ccc4OCOc4c3)c5ccc(F)cc5 KZSIMJHYPBOPTB-UHFFFAOYSA-N (5-(benzo[d][1,3]dioxol-5-yl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)(3,4,5-trimethoxyphenyl)methanone 1843383 N, Y 1.01 0.843333333333333 0.843333333333333 6 5.32721875 6 5.340125 5.85784161615543 5.20723739580136 Yes 1.02551978988048 0.13288760419864 C27H26N2O6 COc1cc(cc(OC)c1OC)C(=O)N2N=C(CC2c3ccc4OCOc4c3)c5ccc(C)cc5 FDKPTHVOJQHIML-UHFFFAOYSA-N (5-(benzo[d][1,3]dioxol-5-yl)-3-(p-tolyl)-4,5-dihydro-1Hpyrazol-1-yl)(3,4,5-trimethoxyphenyl)methanone 1843384 N, Y 1.01 0.843333333333333 0.843333333333333 6 6.3983125 6 6.41121875 5.85784161615543 5.20723739580136 Yes 1.23121307186214 1.20398135419864 C27H26N2O6 COc1cc(cc(OC)c1OC)C(=O)N2N=C(CC2c3ccc4OCOc4c3)c5cccc(C)c5 KTNOXFWJBJKQHH-UHFFFAOYSA-N (5-(benzo[d][1,3]dioxol-5-yl)-3-(m-tolyl)-4,5-dihydro-1Hpyrazol-1-yl)(3,4,5-trimethoxyphenyl)methanone 1843391 N, Y 1.01 0.343333333333333 0.843333333333333 6 5.064375 6 5.95265625 4.42250500460849 3.35202755742022 Yes 1.77583750372902 2.60062869257978 C26H23BrN2O6 COc1cc(cc(OC)c1OC)C2=NN(C(C2)c3ccc4OCOc4c3)C(=O)c5ccc(Br)cc5 YCJWXMNXPJOEAP-UHFFFAOYSA-N (5-(benzo[d][1,3]dioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(4-bromophenyl)methanone 1843400 N, Y 1.01 0.676666666666667 0.843333333333333 6 4.85608705357143 6 5.39635267857143 4.86546048168039 4.41120712646789 Yes 1.22332788369708 0.98514555210354 C25H22N2O5 COc1ccc(cc1)C2=NN(C(C2)c3ccc4OCOc4c3)C(=O)c5cccc(OC)c5 VKRWLWGNZBCSAQ-UHFFFAOYSA-N (5-(benzo[d][1,3]dioxol-5-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(3-methoxyphenyl)methanone 1843401 N, Y 1.01 0.676666666666667 0.843333333333333 6 4.85608705357143 6 5.39635267857143 5.19589785160885 4.6304871261314 Yes 1.16539632474475 0.76586555244003 C25H22N2O5 COc1ccc(cc1)C(=O)N2N=C(CC2c3ccc4OCOc4c3)c5ccc(OC)cc5 WCNWSBJRUGMAJV-UHFFFAOYSA-N (5-(benzo[d][1,3]dioxol-5-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(4-methoxyphenyl)methanone 1843537 N, Y 0.41 0.61 0.21 5 5.37103125 5 5.37103125 4.49066315676442 4.49066315676442 Yes 1.19604411698291 0.880368093235579 C34H48N2O4 CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@@]34C)C(=O)O)C(=C)C)[C@@]2(C)Cc6nccnc16 CTTPFOJSWRKCRB-IXLBLVQUSA-N 23-Acetoxy-lup[3,2-b]pyrazine-20(29)-en-28-oic acid 1843934 Y 0.51 1.01 0.51 2 6.25022321428572 2 6.25022321428572 6.6429898665166 6.6429898665166 Yes 0.940875018610131 -0.39276665223088 C30H43NO5 C[C@H]1CCC\C(=C/[C@@H]2CC(=C(C)[C@H]2OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)c3ccc(C)cn3)\C QTDDRBIYTSHDFR-ZXBRCGQDSA-N (4S,7R,8S,9S,14aS,17aS,Z)-4,8-dihydroxy-5,5,7,9,13,17-hexamethyl-16-(5-methylpyridin-2-yl)-4,5,7,8,9,10,11,12,14a,15-decahydrocyclopenta[b][1]oxacyclohexadecine-2,6(3H,17aH)-dione 1843935 Y 1.01 1.01 1.01 2 7.28559375 2 7.28559375 5.73309849052042 5.73309849052042 Yes 1.27079514891408 1.55249525947958 C28H43NO6S CO[C@H]1\C=C(\C)/CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@@H]1\C(=C\c2csc(C)n2)\C HQZJRAPNHNYEMZ-UPBMFQQMSA-N S-14-methoxyepothilone D 1844096 Y 0.724285714285714 1.01 0.295714285714286 7 5.90725892857143 7 5.95209821428571 3.19497801531727 3.19497801531727 Yes 1.86295435704106 2.75712019896844 C30H45NaO11S [Na+].CC(=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]4(C)CCC(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H]5O)C(=O)O)C(C)(C)[C@@H]4CC3 MKBWMGGTGCJBGL-RIXXSQQNSA-M gombaside A 1844768 N, Y 1.01 0.51 0.81 10 4.76809024356869 10 5.64740228174603 4.89594938862012 5.00831419301289 Yes 1.12760543051088 0.639088088733142 C20H21NO7 COC(=O)c1oc2ccc(OC)cc2c1Nc3cc(OC)c(OC)c(OC)c3 ALNFBGSYCWRDML-UHFFFAOYSA-N Methyl 3-(3,4,5-Trimethoxyphenylamino)-5-methoxy-benzofuran-2-carboxylate 1844772 N, Y 1.01 0.41 0.81 10 5.15892346529488 10 5.65334930555556 6.01887202080623 6.43359196271478 Yes 0.878723633441313 -0.780242657159222 C20H21NO7 COC(=O)c1oc2c(OC)cccc2c1Nc3cc(OC)c(OC)c(OC)c3 VOYAGLZZVIVSON-UHFFFAOYSA-N Methyl 3-(3,4,5-Trimethoxyphenylamino)-7-methoxy-benzofuran-2-carboxylate 1844776 Y 0.51 1.01 0.51 2 5.23615803571429 2 5.23615803571429 4.27073760975208 4.27073760975208 Yes 1.22605472735148 0.965420425962209 C21H20O9 COC(=O)c1oc2c(O)c(OC)ccc2c1C(=O)c3cc(OC)c(OC)c(OC)c3 CQPJAWYAKAEOIX-UHFFFAOYSA-N methyl 7-hydroxy-6-methoxy-3-(3,4,5-trimethoxybenzoyl)benzofuran-2-carboxylate 1844968 N, Y 0.51 0.51 0.51 2 6.41174776785714 2 6.74823660714286 4.96965455953075 3.83521889115863 Yes 1.75954405697668 2.91301771598423 C23H22N6O4 COC(=O)[C@H](Cc1ccc(cc1)n2nnc(n2)c3ccc(cc3)N(C)C)N4C(=O)C=CC4=O MQLDFJDBTSOQOF-IBGZPJMESA-N (S)-Methyl 3-(4-(5-(4-(dimethylamino)phenyl)-2H-tetrazol-2-yl)phenyl)-2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate 1845025 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 4.11558541666667 3 5.47925625 5.90662764356629 5.90662764356629 Yes 0.927645448578124 -0.427371393566291 C35H41N5O5 COc1ccc(\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)cc1OC IHPONHZBTGFAKA-XHXDQOITSA-N (7aS,12R,13aR,13bR,13cR)-12-(4-((4-((E)-3-(3,4-dimethoxyphenyl)acryloyl)phenoxy)methyl)-1H-1,2,3-triazol-1-yl)dodecahydro-1H-dipyrido[2,1-g:3',2',1'-ij][1,6]naphthyridin-10-one 1845132 Y 0.41 1.01 0.41 5 5.14975089285714 5 6.20273214285714 5.65227817055885 5.65227817055885 Yes 1.09738621414025 0.55045397229829 C26H33N5O3 CC(=O)c1ccc(OCc2cn(nn2)[C@@H]3C[C@@H]4[C@H]5CCCN6CCC[C@@H](CN4C(=O)C3)[C@@H]56)cc1 GXGFDZCPVFOLDH-UHEBJINMSA-N (7aS,12R,13aR,13bR,13cR)-12-(4-((4-acetylphenoxy)methyl)-1H-1,2,3-triazol-1-yl)dodecahydro-1H-dipyrido[2,1-g:3',2',1'-ij][1,6]naphthyridin-10-one 1845133 Y 0.41 1.01 0.41 5 4.37191875 5 5.0251875 4.93393323269678 4.93393323269678 Yes 1.01849523757202 0.0912542673032206 C26H33N5O4 CC(=O)c1ccc(OCc2cn(nn2)[C@@H]3C[C@@H]4[C@H]5CCCN6CCC[C@@H](CN4C(=O)C3)[C@@H]56)cc1O ADGSIYYKOQHXSR-NQTKQNHBSA-N (7aS,12R,13aR,13bR,13cR)-12-(4-((4-acetyl-3-hydroxyphenoxy)methyl)-1H-1,2,3-triazol-1-yl)dodecahydro-1H-dipyrido[2,1-g:3',2',1'-ij][1,6]naphthyridin-10-one 502661 N, Y 0.21 0.41 0.81 5 7.80258571428571 5 7.80258571428571 3.85293281186916 3.85293281186916 Yes 2.0251029787619 3.94965290241655 C52H76O24 CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C(=O)[C@@H](O)[C@@H](C)O CFCUWKMKBJTWLW-WZIVUMCRSA-N Plicamycin 1941581 N, Y 0.0814285714285714 0.545714285714286 0.26 28 5.44375880711273 28 5.44375880711273 5.20649095850176 5.20649095850176 Yes 1.04557154722866 0.237267848610967 C19H25BN4O4 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c2cnccn2)B(O)O GXJABQQUPOEUTA-UHFFFAOYSA-N SID174007130 1942240 N, Y 1.01 0.245294117647059 0.774705882352941 17 7.11035416666667 17 7.11035416666667 5.09186226534571 5.09186226534571 Yes 1.3964152595129 2.01849190132096 C27H29NO10 COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C STQGQHZAVUOBTE-UHFFFAOYSA-N SID174006171 182292 Y 1.01 1.01 1.01 2 6.88796875 2 6.88796875 5.60739324360416 5.60739324360416 Yes 1.2283726948982 1.28057550639584 C49H76O20 CC1OC(CC(O)C1OC2CC(O)C(OC3CC(OC(=O)C)C(OC4OC(CO)C(O)C(O)C4O)C(C)O3)C(C)O2)OC5CCC6(C)C(CCC7C6CC(O)C8(C)C(CCC78O)C9=CC(=O)OC9)C5 JAYAGJDXJIDEKI-UHFFFAOYSA-N SID225144390 1945501 N, Y 0.343333333333333 0.51 1.01 6 7.59327220492289 6 7.03888678825622 7.22683545489038 7.22683545489038 Yes 9.60634288845746 0.973992950606482 -0.18794866663416 C57H96N6O18 CC(C)C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C WZFCVUNTDFNARY-HSNWLQNZSA-N silstatin 1 1945502 N, Y 0.343333333333333 0.51 1.01 6 5.49011838711129 6 6.87399651912811 6.49183538341467 6.49183538341467 Yes 8.22105744429924 1.05886796462673 0.38216113571344 C65H104N6O19 CC(C)C[C@H]1OC(=O)[C@H](Cc2ccc(OC(C)(C)C)cc2)NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C MUZUJNPYPYXRGX-UPKGBJCTSA-N (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-(4-tert-butoxybenzyl)-12,24,36-triisobutyl-9,15,21,27,33-pentaisopropyl-6,18,30-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecaone 1945503 N, Y 0.343333333333333 0.51 1.01 6 7.56377220492289 6 6.95038678825622 6.63958379216863 6.63958379216863 Yes 8.53168031497779 1.04681061431203 0.310802996087589 C56H94N6O19 CC(C)C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C RIHLOCOKSIHQQM-YIIUKUMUSA-N silstatin 2 1945504 Y 0.343333333333333 1.01 1.01 6 5.54009512158955 6 6.97988678825622 6.59900506869872 6.59900506869872 Yes 8.56679304067443 1.05771805228096 0.3808817195575 C61H96N6O19 CC(C)C[C@H]1OC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C BVCYCSUAOILFTE-MPJQKCQGSA-N silstatin 3 1945505 N, Y 0.343333333333333 0.176666666666667 1.01 6 5.7154846619898 6 7.16735178571428 5.88688511635371 5.88688511635371 Yes 6.82808700512355 1.21751174756298 1.28046666936057 C66H108N6O18 CC(C)[C@H]1NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC3CCCCC3)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC4CCCCC4)OC(=O)[C@@H](NC(=O)[C@H](C)OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C VVZHQROWAVXIJY-MRIAIKLESA-N silstatin 4 1945508 N, Y 0.343333333333333 0.51 1.01 6 5.49011838711129 6 6.87399651912811 6.46576227866765 6.46576227866765 Yes 8.32328131289093 1.06313783632401 0.40823424046046 C65H106N6O19 CC(C)[C@H]1NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC3CCCCC3)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC4CCCCC4)OC(=O)[C@@H](NC(=O)[C@H](C)OC1=O)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C AXWWFIRTTXZCSC-GOOBIXOKSA-N silstatin 5 1945510 N, Y 0.343333333333333 0.676666666666667 1.01 6 5.52446503188018 6 6.93299651912811 6.73420814948077 6.73420814948077 Yes 8.49792560173804 1.02951918996782 0.198788369647341 C63H106N6O19 CC(C)C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)C(C)C)[C@@H](C)OC(C)(C)C)C(C)C)C(C)C BIQVMTKIHAEFDJ-UUKWETAISA-N (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-3-((R)-1-tert-butoxyethyl)-36-(cyclohexylmethyl)-12,24-diisobutyl-9,15,21,27,33-pentaisopropyl-6,18,30-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecaone 1945512 N, Y 0.26 0.885 0.76 8 7.41780085075622 8 6.96513678825622 6.32950462874673 6.32950462874673 Yes 8.62312036110589 1.10042368191385 0.635632159509489 C59H98N6O19 CC(C)C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C QSAUERBOKUQKOI-CPPVUJALSA-N silstatin 7 1945513 N, Y 0.343333333333333 0.676666666666667 1.01 6 5.54009512158955 6 6.97988678825622 6.59900506869872 6.59900506869872 Yes 8.63417191305968 1.05771805228096 0.3808817195575 C64H100N6O19 CC(C)C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC(C)C)OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](CC2CCCCC2)OC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C FGVTXYYREQVBKT-IUTZJMIOSA-N silstatin 8 1945533 Y 0.51 1.01 1.01 2 7.081125 2 7.081125 4.46779525760786 4.46779525760786 Yes 1.5849260298896 2.61332974239214 C37H67N5O9 CCCCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 BUEPCZIHQZLYEQ-JROHISDPSA-N kailuin B 1945535 N, Y 0.676666666666667 0.676666666666667 0.676666666666667 3 5.68271875 3 5.68271875 4.86789942594512 4.86789942594512 Yes 4.98333333333333 1.16738622817719 0.814819324054881 C39H69N5O9 CCCCCC\C=C/CCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 KVAWVAHUEFGSQQ-WGRJLRKYSA-N kailuin D 1945536 Y 0.51 1.01 0.51 2 5.94706994047619 2 5.94706994047619 5.07199362516823 5.07199362516823 Yes 1.17253103611283 0.87507631530796 C39H71N5O9 CCCCCCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 UJLVYBBWTBIAKS-MXFSQUAJSA-N kailuin E 1946743 N, Y 1.01 0.421764705882353 0.951176470588235 17 6.51070887605042 17 6.45951517857143 5.13134702385272 5.02793277413402 Yes 1.28472584434743 1.43158240443741 C23H24N4O6 COc1cc(cc(OC)c1O)c2nc3cnccn3c2Nc4cc(OC)c(OC)c(OC)c4 DHSTWOZGABSECC-UHFFFAOYSA-N 2-(3,5-Dimethoxy-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenylamino)imidazo[1,2-a]pyrazine 1946744 N, Y 1.01 0.892352941176471 0.951176470588235 17 5.09219494047619 17 5.45620982142857 5.82416850648485 6.77953123307056 Yes 0.804806355167032 -1.32332141164199 C19H15FN4O COc1ccc(Nc2c(nc3cnccn23)c4ccc(F)cc4)cc1 DZEDSYSJFFSDRX-UHFFFAOYSA-N 2-(4-Flourophenyl)-3-(4-methoxyphenylamino)imidazo[1,2-a]pyrazine 1946745 N, Y 1.01 0.892352941176471 0.951176470588235 17 5.30180803571428 17 5.74204910714286 5.10464955841011 6.01149681310309 Yes 0.95517793415894 -0.269447705960229 C19H15ClN4O COc1ccc(Nc2c(nc3cnccn23)c4ccc(Cl)cc4)cc1 JBEPPTCVRRYDMQ-UHFFFAOYSA-N 2-(4-Chlorophenyl)-3-(4-methoxyphenylamino)imidazo[1,2-a]pyrazine 1946746 N, Y 1.01 0.892352941176471 0.951176470588235 17 5.47001654411765 17 5.85446875 5.15504773189497 6.22293268593061 Yes 0.94078934249704 -0.368463935930611 C20H18N4O3 COc1ccc(Nc2c(nc3cnccn23)c4ccc(OC)c(O)c4)cc1 SUBSMRNNVRXPAJ-UHFFFAOYSA-N 2-(3-Hydroxy-4-methoxyphenyl)-3-(4-methoxyphenylamino)imidazo[1,2-a]pyrazine 1946750 N, Y 1.01 0.892352941176471 0.951176470588235 17 5.06558089835406 17 5.27056696428572 5.5385503240358 6.39639479112095 Yes 0.823990253322383 -1.12582782683523 C20H18BN3O3 COc1ccc(Nc2c(nc3ccccn23)c4cccc(c4)B(O)O)cc1 KWLQJZIPAHJOFE-UHFFFAOYSA-N 3-(4-Methoxyphenylamino)imidazo[1,2-a]pyridin-2-yl)phenyl-3-boronic acid 1946751 N, Y 1.01 0.892352941176471 0.951176470588235 17 5.46201444327731 17 5.87249553571429 5.7570908307634 6.94269697895403 Yes 0.845852203187907 -1.07020144323974 C20H17N3O2 COc1ccc(Nc2c(nc3ccccn23)c4cccc(O)c4)cc1 MTLNRGHKFIESRL-UHFFFAOYSA-N 2-(3-Hydroxyphenyl)-3-(4-methoxyphenylamino)imidazo[1,2-a]pyridine 1946984 N, Y 0.41 0.21 0.21 5 5.42148071428573 5 5.65576071428573 4.17208502096642 4.17208502096642 Yes 1.35561971672754 1.48367569331931 C32H29Cl2N3O5 Cl.NCCOc1cc2ccccc2cc1C(=O)NCCOc3cc4ccccc4cc3C(=O)Nc5ccc(Cl)cc5O PFUKOCFXFSQVCK-UHFFFAOYSA-N 3-(2-Aminoethoxy)-N-(2-((3-((4-chloro-2-hydroxyphenyl)-carbamoyl)naphthalen-2-yl)oxy)ethyl)-2-naphthamide Hydrochloride 1947467 N, Y 1.01 0.76 0.26 16 5.02685546875 16 5.02685546875 5.35890408580144 5.35890408580144 Yes 5 0.938037962289489 -0.33204861705144 C30H36O9 CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@]2(C)[C@@H](C[C@H]3O[C@@]23[C@@]4(C)[C@H]1[C@@]5(C)C=CC(=O)OC(C)(C)[C@@H]5CC4=O)c6cocc6 HVRLWIKUVGRWEG-BSHVTPGASA-N Munronin H 1947668 N, Y 0.51 0.51 0.51 2 5.55110833333333 2 5.55110833333334 4.49603472803321 4.49603472803321 Yes 1.23466758357573 1.05507360530013 C32H46O7 CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)[C@@H]5C[C@@H](OC5=O)[C@H](O)C(C)(C)O INWMCYHICBYRCK-QAPXOFNMSA-N 7alpha-acetoxy-24S,25-dihydroxy-21,23-epoxyapotirucalla-1,14-diene-3,21-dione 1947671 N, Y 0.51 0.51 0.51 2 6.05607708333333 2 6.05607708333334 4.66786756110614 4.66786756110614 Yes 1.29739693854944 1.38820952222719 C32H50O7 CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4[C@]13C)[C@@H]5C[C@@H](OC5=O)[C@H](O)C(C)(C)O JTBQVVWNWDFTSZ-MKUWHFERSA-N 7alpha-acetoxy-21,3alpha,24S,25-trihydroxy-23-epoxyapotirucall-14-en-21-one 1948615 N, Y 0.26 0.26 0.26 4 3.64399635416667 4 5.2540078125 5.7495351771957 5.7495351771957 Yes 0.913814360739786 -0.495527364695699 C39H47ClN4O7 C[C@H]1[C@H](OC(=O)CCC(=O)NCC(C)(C)CNc2c3cc(Cl)ccc3n(C)c4nc5ccccc5c24)O[C@@H]6O[C@@]7(C)CC[C@H]8CCC[C@@H]1[C@@]68OO7 HUFSUXZURNPISC-FKGNGRNUSA-N (1R,4R,8S,9R,10S,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl 3-{[3-({2-chloro-5-methyl-5H-indolo[2,3-b]quinolin-11-yl}amino)-2,2-dimethylpropyl]carbamoyl}propanoate 1948618 N, Y 1.01 0.51 0.26 4 6.06037834821429 4 6.52309821428572 5.83837978015587 5.83837978015587 Yes 1.11727884445906 0.68471843412985 C41H50N4O9 COC(=O)c1ccc2c(c1)c(NCC(C)(C)CNC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6CCC[C@@H]([C@H]3C)[C@@]46OO5)c7c8ccccc8nc7n2C XTEPLPSNQKFAEE-RPZOPUBESA-N methyl 11-{[3-(4-{[(1R,4R,8S,9R,10S,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy}-4-oxobutanamido)-2,2-dimethylpropyl]amino}-5-methyl-5H-indolo[2,3-b]quinoline-2-carboxylate 1948619 Y 1.01 1.01 0.26 4 6.82477120535715 4 7.28749107142857 5.38323633931213 5.38323633931213 Yes 1.35373790264608 1.90425473211644 C39H46N4O10 COC(=O)c1ccc2c(c1)c(NCC(O)CNC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6CCC[C@@H]([C@H]3C)[C@@]46OO5)c7c8ccccc8nc7n2C FMFFFIZLPWRISC-KJRDMMCPSA-N methyl 11-{[3-(4-{[(1R,4R,8S,9R,10S,12R,13R)-1,9-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy}-4-oxobutanamido)-2-hydroxypropyl]amino}-5-methyl-5H-indolo[2,3-b]quinoline-2-carboxylate 1948625 N, Y 0.61 0.21 0.81 5 5.13681696428571 5 5.13681696428571 4.24023588880474 4.24023588880474 Yes 3.91884870026661 1.2114460372 0.89658107548097 C38H42N4O4 Cc1nc(cc2c3ccccc3n(C)c12)C(=O)OCCCCCCCCCCOC(=O)c4cc5c6ccccc6n(C)c5c(C)n4 MJPHOOFTFRTHKA-UHFFFAOYSA-N 1,10-Bis(1,9-dimethyl-beta-carboline-3-carboxyl)decanediyl ester 1948628 N, Y 0.61 0.21 0.81 5 5.13681696428571 5 5.13681696428571 4.84343957812362 4.84343957812362 Yes 4.15698500216801 1.0605721164536 0.29337738616209 C39H44N4O4 CCn1c2ccccc2c3cc(nc(C)c13)C(=O)OCCCCCCCCCOC(=O)c4cc5c6ccccc6n(CC)c5c(C)n4 WQYAPPOLISLNLV-UHFFFAOYSA-N 1,9-Bis(9-ethyl-1-methyl-beta-carboline-3-carboxylic acid)nonanediyl ester 1948630 N, Y 0.61 0.21 0.81 5 5.13681696428571 5 5.13681696428571 4.37108616871992 4.37108616871992 Yes 4.03698500216801 1.17518089692339 0.765730795565791 C37H40N4O4 CCCCn1c2ccccc2c3cc(ncc13)C(=O)OCCCCCOC(=O)c4cc5c6ccccc6n(CCCC)c5cn4 TWEOUTULOQRSID-UHFFFAOYSA-N 1,5-Bis(9-butyl-beta-carboline-3-carboxylic acid)pentanediyl ester 1948631 N, Y 0.724285714285714 0.152857142857143 0.581428571428571 7 5.13681696428571 7 5.13681696428571 4.13246286401148 4.13246286401148 Yes 4.29993799541646 1.24304007884036 1.00435410027423 C38H42N4O4 CCCCn1c2ccccc2c3cc(ncc13)C(=O)OCCCCCCOC(=O)c4cc5c6ccccc6n(CCCC)c5cn4 NSASJZXYNSCQQC-UHFFFAOYSA-N 1,6-Bis(9-butyl-beta-carboline-3-carboxylic acid)hexanediyl ester 1948638 Y 0.61 1.01 0.81 5 5.54959821428571 5 5.54959821428571 4.83569632425665 4.83569632425665 Yes 4.20948500216801 1.14763166298264 0.713901890029059 C42H34N4O4 O=C(OCCCCOC(=O)c1cc2c3ccccc3n(Cc4ccccc4)c2cn1)c5cc6c7ccccc7n(Cc8ccccc8)c6cn5 ZAVVHOFHQUMHPN-UHFFFAOYSA-N 1,4-Bis(9-benzyl-beta-carboline-3-carboxylic acid)butanediyl ester 1948639 Y 0.61 1.01 0.81 5 5.54959821428571 5 5.54959821428571 4.95601917374962 4.95601917374962 Yes 4.34724250108401 1.11976931882751 0.593579040536089 C44H38N4O4 O=C(OCCCCCCOC(=O)c1cc2c3ccccc3n(Cc4ccccc4)c2cn1)c5cc6c7ccccc7n(Cc8ccccc8)c6cn5 MCMFLYFEYFSQFX-UHFFFAOYSA-N 1,6-Bis(9-benzyl-beta-carboline-3-carboxylic acid)hexanediyl ester 1948700 N, Y 1.01 0.635 0.385 8 5.12084375 8 5.36480803571429 4.19952596724515 4.19952596724515 Yes 1.27747942923986 1.16528206846914 C25H26N4O3 COc1ccc2c(c1)C(=O)c3c2c(nc4ccccc34)N5CCN(CC5)C(=O)CN(C)C RBBSVHUIPGZMHB-UHFFFAOYSA-N 9-Methoxy-6-{4-[2-(dimethylamino)acetyl]piperazin-1-yl}-11H-indeno[1,2-c]quinolin-11-one 1948701 Y 1.01 1.01 0.385 8 6.77149776785714 8 6.51667857142857 5.51179530741743 5.51179530741743 Yes 1.18231505488944 1.00488326401114 C25H26N4O4 COc1ccc2c(c1)C(=O)c3c2c(nc4ccccc34)N5CCN(CC5)C(=O)CNCCO XYZLSPRUAWQJRC-UHFFFAOYSA-N 6-{4-[2-(2-Hydroxyethylamino)acetyl]piperazin-1-yl}-9-methoxy-11H-indeno[1,2-c]quinolin-11-one 1948707 N, Y 1.01 0.635 0.385 8 5.86828705357143 8 6.15621875 4.57697588884654 4.57697588884654 Yes 1.34504067740489 1.57924286115346 C26H28N4O3 COc1ccc2c(c1)C(=O)c3c2c(nc4ccccc34)N5CCN(CC5)C(=O)CCN(C)C CHTVYFILRPMVNL-UHFFFAOYSA-N 9-Methoxy-6-{4-[3-(dimethylamino)propanoyl]piperazin-1-yl}-11H-indeno[1,2-c]quinolin-11-one 1948708 Y 1.01 1.01 0.385 8 5.99819270833333 8 5.10440029761905 5.0400011093567 5.0400011093567 Yes 1.01277761390623 0.0643991882623505 C26H28N4O4 COc1ccc2c(c1)C(=O)c3c2c(nc4ccccc34)N5CCN(CC5)C(=O)CCNCCO CBQBVWNXIQFQIK-UHFFFAOYSA-N 6-{4-[3-(2-Hydroxyethylamino)propanoyl]piperazin-1-yl}-9-methoxy-11H-indeno[1,2-c]quinolin-11-one 1948741 N, Y 0.71 0.31 0.51 10 6.09238118408709 10 5.07853988511165 5.31330420735679 5.31330420735679 Yes 6.04666666666667 0.955815757373711 -0.234764322245137 C56H63NO20S2 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSCCOC(=O)CCC(=O)O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C RHCZOKSUGFHYKE-QVVVSSIDSA-N 4-[2-({2-[({[(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl]oxy}carbonyl)oxy]ethyl}disulfanyl)ethoxy]-4-oxobutanoic acid 1948744 N, Y 0.787777777777778 0.454444444444444 0.565555555555556 9 6.58527656497354 9 5.71514378161209 5.10006276002817 5.10006276002817 Yes 5.78333333333333 1.12060263775666 0.615081021583925 C54H62N2O18S2 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSCCOC(=O)CN)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C HUIPLFAWKOKMFU-LNIXJACCSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-({[2-({2-[(2-aminoacetyl)oxy]ethyl}disulfanyl)ethoxy]carbonyl}oxy)-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1948745 N, Y 0.787777777777778 0.454444444444444 0.565555555555556 9 6.68439491684279 9 5.79758693441597 5.35112820527483 5.35112820527483 Yes 5.92333333333333 1.08343263551433 0.446458729141145 C55H64N2O18S2 C[C@H](N)C(=O)OCCSSCCOC(=O)O[C@H]([C@@H](NC(=O)c1ccccc1)c2ccccc2)C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]6[C@@]7(CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(=O)C)C(=C3C)C4(C)C)OC(=O)C NMOZGESTDHFERM-NIFWRQSGSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-[({2-[(2-{[(2S)-2-aminopropanoyl]oxy}ethyl)disulfanyl]ethoxy}carbonyl)oxy]-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1948747 N, Y 0.787777777777778 0.343333333333333 0.565555555555556 9 6.84660136525549 9 6.04089660703502 5.44630352736006 5.44630352736006 Yes 5.93 1.10917369490848 0.594593079674964 C57H66N2O18S2 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSCCOC(=O)[C@@H]6CCCN6)[C@@H](NC(=O)c7ccccc7)c8ccccc8)C(=C1C5(C)C)C SRHRVSMYGWXPST-IHDPVPNPSA-N (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-{[(2R,3S)-3-phenyl-3-(phenylformamido)-2-[({2-[(2-{[(2S)-pyrrolidin-2-yl]carbonyloxy}ethyl)disulfanyl]ethoxy}carbonyl)oxy]propanoyl]oxy}-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate 1948749 N, Y 0.71 0.21 0.51 10 6.35292671980137 10 5.45074779327492 5.54742143356126 5.54742143356126 Yes 6.04 0.982573229482535 -0.0966736402863413 C56H64N2O19S2 CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(=O)C)[C@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](OC(=O)OCCSSCCNC(=O)CCC(=O)O)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C DTHGWTXXWGHZPS-QVVVSSIDSA-N 3-{[2-({2-[({[(2R,3S)-1-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-15-yl]oxy}-1-oxo-3-phenyl-3-(phenylformamido)propan-2-yl]oxy}carbonyl)oxy]ethyl}disulfanyl)ethyl]carbamoyl}propanoic acid 1950609 N, Y 1.01 0.100909090909091 0.919090909090909 11 6.00430729166667 11 6.00430729166667 5.16903799813885 5.213375 Yes 5.285 1.15171214264592 0.79093229166667 C25H24N4O9 COC(=O)c1nnnn1[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25 FOKVQVLAEGXQGL-MYDCNYLUSA-N Methyl1-((5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-1H-tetrazole-5-carboxylate 1950614 N, Y 1.01 0.31 1.01 10 5.22642708333334 10 5.22642708333334 5.36333994968807 5.31754166666667 Yes 5.385 0.982865280792347 -0.0911145833333293 C24H22N4O9 COC(=O)c1nnnn1[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(O)c(OC)c4)c5cc6OCOc6cc25 KIINTYBQKBNEOK-LGWHJFRWSA-N Methyl1-((5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-1H-tetrazole-5-carboxylate 1951006 N, Y 0.202 0.666 0.038 250 6.76159845420493 250 6.81389846095367 6.27466550150052 6.27466550150052 No 1.0859381204184 0.539232959453152 C60H72N6O16 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)CN4CCN(CCCCCCN5CCN(CC(=O)N[C@H]6[C@H]7COC(=O)[C@@H]7[C@H](c8cc(OC)c(O)c(OC)c8)c9cc%10OCOc%10cc69)CC5)CC4)c%11cc%12OCOc%12cc2%11 WEIVKVIMBFRZNP-MJNVAKIESA-N 2-(4-{6-[4-({[(10S,11S,15R,16R)-16-(4-Hydroxy-3,5-dimethoxyphenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,7-trien-10-yl]carbamoyl}methyl)piperazin-1-yl]hexyl}piperazin-1-yl)-N-[(10S,11S,15R,16R)-16-(4-hydroxy-3,5-dimethoxyphenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]-hexadeca-1,3(7),8-trien-10-yl]acetamide 1951008 N, Y 0.195770750988142 0.681936758893281 0.0534782608695652 253 6.73975808252597 253 5.02167320507843 5.08068021015527 4.78712655152402 No 1.04899528997823 0.234546653554414 C64H80N6O16 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)CN4CCN(CCCCCCCCCCN5CCN(CC(=O)N[C@H]6[C@H]7COC(=O)[C@@H]7[C@H](c8cc(OC)c(O)c(OC)c8)c9cc%10OCOc%10cc69)CC5)CC4)c%11cc%12OCOc%12cc2%11 LUVGOMDSWULCGD-VINPTGNQSA-N 2-(4-{10-[4-({[(10S,11S,15R,16R)-16-(4-Hydroxy-3,5-dimethoxyphenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]-hexadeca-1(9),2,7-trien-10-yl]carbamoyl}methyl)piperazin-1-yl]-decyl}piperazin-1-yl)-N-[(10S,11S,15R,16R)-16-(4-hydroxy-3,5-dimethoxyphenyl)-14-oxo-4,6,13-trioxatetracyclo[7.7.0.03,7.011,15]-hexadeca-1,3(7),8-trien-10-yl]acetamide 1951904 N, Y 1.01 0.51 0.26 4 3.79206082589286 4 5.24396205357143 5.72406403256025 5.39409722222222 Yes 5.67 0.972166766288106 -0.15013516865079 C23H19FN6O2 Nc1cc(F)ccc1NC(=O)c2ccc(CNC(=O)\C=C\c3cnc4cccnn34)cc2 MBNHYMPDCHKXMB-CSKARUKUSA-N (E)-N-(2-amino-4-fluorophenyl)-4-((3-(imidazo[1,2-b]pyridazin-3-yl)acrylamido)methyl)benzamide 1952467 N, Y 1.01 0.343333333333333 1.01 3 3.62498387896825 3 5.11327008928571 5.70379069394 5.70379069394 Yes 0.896468745726997 -0.59052060465429 C19H17NO5 COc1cc(C(=O)c2ccc3ncccc3c2)c(O)c(OC)c1OC ALOWEGTVKMMDGT-UHFFFAOYSA-N (2-Hydroxy-3,4,5-trimethoxyphenyl)(quinolin-6-yl)methanone 1952472 N, Y 0.847209302325581 0.940232558139535 0.87046511627907 43 5.53225245708749 43 5.86668663194444 7.32184129118841 7.74905133429065 Yes 0.757084497038176 -1.88236470234621 C19H19NO6 COc1ccc2c(c[nH]c2c1)C(=O)c3cc(OC)c(OC)c(OC)c3O MGNUPKWPPHHAMF-UHFFFAOYSA-N (2-Hydroxy-3,4,5-trimethoxyphenyl)(6-methoxy-1Hindol-3-yl)methanone 1952955 Y 1.01 1.01 0.51 6 5.85190476190476 6 5.21532142857143 4.36286419496961 4.36286419496961 Yes 5 1.19538935788666 0.85245723360182 C43H72O14 CO[C@@H](\C=C(/C)\[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]4CC[C@@]23C)[C@@H]7OC7(C)C ZOHMNPZMSAKKAA-BEVNTBLTSA-N (3beta,12beta,20E,23S,24S)-24,25-epoxy-23-methoxy-3,12-dihydroxydammar-20(22)-ene-3-O-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside 1953753 Y 1.01 1.01 0.21 5 7.2174375 5 7.2174375 4.041271439875 4.041271439875 Yes 7.4277940008672 1.78593237484272 3.176166060125 C40H52N2O12 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](OCCCCCCN7CCN(CCO)CC7)[C@H]1OC GQFNBDOTWMZMJN-MTZNQXOKSA-N 4-O-[2''-O-[6-[N-(2-Hydroxyethyl)piperazin-1-yl]hexyl]-3'',4''-di-O-methyl-beta-D-xylopyranosyl]-diphyllin 1953757 Y 1.01 1.01 0.21 5 5.7465524404762 5 5.74655244047619 3.51147177804642 3.51147177804642 Yes 7.3617940008672 1.63650822324799 2.23508066242977 C39H49NO12 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](OCCCCCCCN7CCOCC7)[C@H]1OC LKCYQANLXYZXJE-DEICMYPCSA-N 4-O-[2''-O-[7-[N-Morpholino]heptyl]-3'',4''-di-O-methyl-beta-D-xylopyranosyl]-diphyllin 1953758 Y 1.01 1.01 0.21 5 6.98762500000001 5 6.98762500000001 3.97536541832738 3.97536541832738 Yes 6.86717600346882 1.75773149501814 3.01225958167263 C41H54N2O12 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](OCCCCCCCN7CCN(CCO)CC7)[C@H]1OC KZZKVJRADJOHNM-NPQFCROMSA-N 4-O-[2''-O-[7-[N-(2-Hydroxyethyl)piperazin-1-yl]heptyl]-3'',4''-di-O-methyl-beta-D-xylopyranosyl]-diphyllin 1953759 Y 1.01 1.01 0.21 5 6.64421875 5 6.64421875 3.90945708499405 3.90945708499405 Yes 7.3177940008672 1.69952466686563 2.73476166500595 C40H52N2O11 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](OCCCCCCCN7CCN(C)CC7)[C@H]1OC KUZYQJWAYACNPP-MTZNQXOKSA-N 4-O-[2''-O-[7-[N-Methylpiperazin-1-yl]heptyl]-3'',4''-di-Omethyl-beta-D-xylo-pyranosyl]-diphyllin 1953760 Y 1.01 1.01 0.21 5 7.2174375 5 7.2174375 4.16614876018141 4.16614876018141 Yes 6.78717600346882 1.73240033312822 3.05128873981859 C40H51NO12 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](OCCCCCCCN7CCC(O)CC7)[C@H]1OC AHKASPSPLYXDJZ-MTZNQXOKSA-N 4-O-[2''-O-[7-[N-Hydroxypiperidyl]heptyl]-3'',4''-di-Omethyl-beta-D-xylo-pyranosyl]-diphyllin 1953761 Y 1.01 1.01 0.21 5 6.64421875 5 6.64421875 3.51147177804642 3.51147177804642 Yes 7.3657940008672 1.89214641892878 3.13274697195358 C40H51NO12 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](OCCCCCCCCN7CCOCC7)[C@H]1OC MEYWRAKHLLFFCD-MTZNQXOKSA-N 4-O-[2''-O-[8-[N-Morpholino]octyl]-3'',4''-di-O-methyl-beta-D-xylopyranosyl]-diphyllin 1953762 Y 1.01 1.01 0.21 5 7.01752678571429 5 7.01752678571429 3.83943672221445 3.83943672221445 Yes 7.3337940008672 1.82774904066314 3.17809006349984 C42H56N2O12 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](OCCCCCCCCN7CCN(CCO)CC7)[C@H]1OC PNGLGPNEDDTOPR-NRINARKRSA-N 4-O-[2''-O-[8-[N-(2-Hydroxyethyl)piperazin-1-yl]octyl]-3'',4''-di-O-methyl-beta-D-xylopyranosyl]-diphyllin 1953763 Y 1.01 1.01 0.21 5 5.30271875 5 5.30271875 4.37983378980229 4.37983378980229 Yes 7.3417940008672 1.21071232482532 0.92288496019771 C41H54N2O11 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](OCCCCCCCCN7CCN(C)CC7)[C@H]1OC NERAJBVOCIYHON-NPQFCROMSA-N 4-O-[2''-O-[8-[N-Methylpiperazin-1-yl]octyl]-3'',4''-di-Omethyl-beta-D-xylo-pyranosyl]-diphyllin 1953764 Y 1.01 1.01 0.21 5 6.64421875 5 6.64421875 3.84958348855572 3.84958348855572 Yes 7.18158800173441 1.72595782628234 2.79463526144428 C41H53NO12 CO[C@@H]1CO[C@@H](Oc2c3COC(=O)c3c(c4ccc5OCOc5c4)c6cc(OC)c(OC)cc26)[C@H](OCCCCCCCCN7CCC(O)CC7)[C@H]1OC FIUNUHKUIREIRZ-NPQFCROMSA-N 4-O-[2''-O-[6-[N-Hydroxypiperidyl]octyl]-3'',4''-di-Omethyl-beta-D-xylopyranosyl]-diphyllin 1953785 N, Y 0.676666666666667 0.343333333333333 1.01 3 5.37314285714286 3 5.16074107142857 4.07261219031737 4.07261219031737 Yes 1.2671820517795 1.0881288811112 C26H36N8 CC(C)(C)c1nc2ncccn2c1CN3CCN(Cc4c(nc5ncccn45)C(C)(C)C)CC3 OJOSECAANUXOEB-UHFFFAOYSA-N 1,4-bis((2-(tert-Butyl)imidazo[1,2-a]pyrimidin-3-yl)methyl)piperazine 1953787 N, Y 0.676666666666667 0.343333333333333 1.01 3 5.19103869047619 3 5.50767857142857 4.60887315817927 4.60887315817927 Yes 1.19501630494087 0.8988054132493 C28H40N8 Cc1ccn2c(CN3CCN(Cc4c(nc5nc(C)ccn45)C(C)(C)C)CC3)c(nc2n1)C(C)(C)C WMUBTOKHVQDGRF-UHFFFAOYSA-N 1,4-bis((2-(tert-Butyl)-7-methylimidazo[1,2-a]pyrimidin-3-yl)methyl)piperazine 1954046 Y 1.01 1.01 1.01 4 5.66567343750002 4 5.66567343750002 5.24241280291699 5.24241280291699 Yes 4.645 1.08073775387309 0.423260634583031 C21H21NO7 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3NCCc4cc5OCOc5c(OC)c34 ZPSPOYAHTOQXBP-SJORKVTESA-N N-nornoscapine 1954054 Y 1.01 1.01 1.01 4 5.06236272321429 4 5.06236272321429 5.33466386852178 5.33466386852178 Yes 4.7775 0.94895626940729 -0.272301145307489 C24H25NO8 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(CC(=O)C)CCc4cc5OCOc5c(OC)c34 SXZFETWKSGGHLW-UXHICEINSA-N (S)-6,7-dimethoxy-3-((R)-4-methoxy-6-(2-oxopropyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one 1954081 N, Y 0.61 0.41 0.41 5 5.92783803571429 5 6.49770803571429 4.93079874335015 4.93079874335015 Yes 1.3177800137305 1.56690929236414 C22H24N2O5S CCOc1ccc(cc1)c2nc(NC(=O)C)sc2c3cc(OC)c(OC)c(OC)c3 KJPVCPHGEGXVBV-UHFFFAOYSA-N N-(4-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)thiazol-2-yl)acetamide 1954092 N, Y 0.861851851851852 0.565555555555556 0.787777777777778 27 5.29807520145351 27 5.28791226190476 5.3072380383403 5.17507590743161 Yes 1.02180380664777 0.112836354473151 C20H21NO4S CCOc1ccc(cc1)c2ncsc2c3cc(OC)c(OC)c(OC)c3 NYMGDBLPECPBMZ-UHFFFAOYSA-N 4-(4-Ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)thiazole 1954247 N, Y 0.282727272727273 0.282727272727273 0.100909090909091 11 4.33497929230957 11 5.615034375 4.8729652205719 4.8729652205719 Yes 1.15228287517739 0.742069154428097 C24H24O5Si CC(C)Oc1cccc2C(=O)c3cc(C)c4C=C(C(=O)Oc4c3C(=O)c12)[Si](C)(C)C AHAXGZGKIIOWIX-UHFFFAOYSA-N 11-isopropoxy-5-methyl-3-(trimethylsilyl)-1H-naphtho[2,3-h]chromene-2,7,12-trione 1954618 Y 0.51 1.01 0.51 2 6.631875 2 6.631875 5.51769307234264 5.51769307234264 Yes 1.20192894259418 1.11418192765736 C42H48N4O8 CON1C(=O)[C@@]2(C[C@H]3[C@H]4CO[C@@H]2C[C@H]4\C(=C\C)\CN3C(=O)N5C\C(=C/C)\[C@@H]6C[C@H]7OC[C@@H]6[C@@H]5C[C@@]78C(=O)N(OC)c9cc(OC)ccc89)c%10ccccc1%10 MHMUTCCOVAFTNW-QAUNEFEESA-N Geleganidine C 1955327 N, Y 0.76 0.76 0.76 4 5.38853794642857 4 5.38853794642857 4.1017871050002 4.1017871050002 Yes 5.9 1.31370493116519 1.28675084142837 C21H20FN7O4S COc1ncc(cc1NS(=O)(=O)c2ccc(F)cc2)c3ccc4nc(NC(=O)N(C)C)nn4c3 NQQQYVBBWRJZAK-UHFFFAOYSA-N 1,1-Dimethyl-3-(6-(2-methoxy-3-(4-fluorophenylsulfonylamino)pyridine-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)urea 1956048 N, Y 0.81 0.81 1.01 5 8.28859230176446 5 8.28859230176446 6.86707901388202 6.86707901388202 Yes 6.122 1.20700406752402 1.42151328788244 C47H72Na2O23S2 [Na+].[Na+].CC(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@H](CC[C@]45C)O[C@@H]6OC[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@H]6O[C@H]7O[C@H](C)[C@H](O[C@@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@]2(C)CC(=O)[C@H]13 XWCASQXAPMDQQZ-FWDQHZEYSA-L 3-O-{6-O-sulfate-beta-D-glucopyranosyl-(1->4)-beta-D-quinopyranosyl-(1->2)-4-O-sulfate-beta-D-xylopyranosyl}-holosta-9(11)-en-3-beta-ol-16-one 1956049 Y 0.61 1.01 1.01 5 8.0012476343899 5 8.0012476343899 5.95923375375549 5.95923375375549 Yes 5.886 1.34266383313921 2.04201388063441 C47H70Na2O23S2 [Na+].[Na+].C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](CO[C@H]2O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]5C4=CC[C@]67[C@H](C(=O)C[C@@]56C)[C@](C)(CCCC(=C)C)OC7=O)C3(C)C)OS(=O)(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O[C@@H]8O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]8O KVQAQHYCEVUJGL-FWDQHZEYSA-L 3-O-{6-O-sulfate-beta-D-glucopyranosyl-(1->4)-beta-D-quinopyranosyl-(1->2)-4-O-sulfate-beta-D-xylopyranosyl}-holosta-9(11),25-dien-3-beta-ol-16-one 1956052 N, Y 0.81 0.81 1.01 5 8.28859230176446 5 8.28859230176446 5.8612870349522 5.8612870349522 Yes 6.264 1.41412496135024 2.42730526681226 C55H85NaO25S [Na+].CO[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](CO[C@H]4O[C@H]5CC[C@]6(C)[C@H]7CC[C@]89[C@H]([C@H](C[C@@]8(C)C7=CC[C@H]6C5(C)C)OC(=O)C)[C@](C)(CCC=C(C)C)OC9=O)OS(=O)(=O)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O WYLFYWCUVXWZSA-UJVJEQRVSA-M Philinopside A 1957236 N, Y 0.97 0.81 0.99 50 6.11486608482143 50 6.14781121770516 6.40115151281459 6.54472533214532 Yes 0.939353587156568 -0.396914114440155 C21H24N4O2 COc1ccc2N(CCCc2c1)c3nc(NCCCO)nc4ccccc34 PHNRBHRKGKZUOE-UHFFFAOYSA-N N1-(2'-(3-Hydroxypropyl)aminoquinazol-4'-yl)-6-methoxy-1,2,3,4-tetrahydro-quinoline 1957238 N, Y 0.980588235294118 0.892352941176471 1.01 34 6.2265489157732 34 6.41255449308756 5.5372885419076 6.04777652271578 Yes 1.06031604656714 0.364777970371777 C23H26N4O COc1ccc2N(CCCc2c1)c3nc(NC4CCCC4)nc5ccccc35 WGYVCAKBMKYLKV-UHFFFAOYSA-N N1-(2'-Cyclopentylaminoquinazol-4'-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline 1957248 N, Y 0.957368421052631 0.799473684210526 1.01 19 4.88382072368421 19 5.424537109375 3.63083412662136 4.51746659191926 Yes 1.20079185955205 0.907070517455738 C19H18N2O COc1ccc2N(CCCc2c1)c3cccc4cccnc34 MPXPZPSXOWLUJE-UHFFFAOYSA-N 6-Methoxy-3,4-dihydro-2H-1,8'-biquinoline 1958074 N, Y 1.01 0.21 0.21 5 5.89887797619048 5 5.89887797619048 4.05763610362226 4.05763610362226 Yes 1.45377205484852 1.84124187256822 C42H55N8O7P CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCOCc2ccccc2)CCn3cnc4C(=O)NC(=Nc34)N)N[C@@H](Cc5ccccc5)C(=O)OC(C)C SOHTVOHLUOBYQE-ZPGRZCPFSA-N (2S,2'S)-Diisopropyl 2,2'-{[2-((2-(benzyloxy)ethyl)(2-(guanin-9-yl)ethyl)amino)ethyl]phosphoryl}bis(azanediyl)-bis(3-phenylpropanoate) 1958504 Y 0.152857142857143 1.01 0.581428571428571 7 6.93312946428571 7 6.76021875 6.34180766042678 7.04631986717372 Yes 0.959397086341969 -0.28610111717372 C27H36N4O4S CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n2c(C)c(C(=O)NCC3=C(C)C=C(C)NC3=O)c4ccccc24 IOGHJBSCCRITPR-LJQANCHMSA-N (R)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-(1-(1-(ethylsulfonyl)piperidin-4-yl)ethyl)-2-methyl-1H-indole-3-carboxamide 1958506 N, Y 0.0933333333333333 0.926666666666667 0.343333333333333 12 5.08136458333333 12 5.1290375 4.73545953390766 5.31396024068664 Yes 0.965200578794179 -0.184922740686639 C27H36N4O5S CCS(=O)(=O)N1CCC(CC1)[C@@H](C)n2c(C)c(C(=O)NCC3=C(OC)C=C(C)NC3=O)c4ccccc24 LHGUZCKPFXXVPV-GOSISDBHSA-N (R)-1-(1-(1-(ethylsulfonyl)piperidin-4-yl)ethyl)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1H-indole-3-carboxamide 1959437 N, Y 0.343333333333333 0.343333333333333 0.343333333333333 3 5.60174880952381 3 5.60174880952381 4.80677998513727 4.80677998513727 Yes 1.16538489942219 0.794968824386543 C19H14F4N4O4 [O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(c(F)c3)c4ccc(nc4)C(F)(F)F WXHFQTOTWMYHBB-ZDUSSCGKSA-N (S)-6-(3-fluoro-4-(6-(trifluoromethyl)pyridin-3-yl)benzyloxy)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine 1959699 Y 0.343333333333333 1.01 0.343333333333333 3 5.00016964285714 3 5.00016964285714 4.11226467795645 4.11226467795645 Yes 1.21591629781523 0.887904964900694 C20H14F3N5O4 [O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(cc3C#N)c4ccc(nc4)C(F)(F)F NCGJGDJCPZNDRG-INIZCTEOSA-N (S)-2-((2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yloxy)methyl)-5-(6-(trifluoromethyl)pyridin-3-yl)benzonitrile 1959703 N, Y 0.343333333333333 0.676666666666667 0.343333333333333 3 7.03578154761905 3 7.03578154761905 4.47729875927535 4.47729875927535 Yes 1.57143445767237 2.5584827883437 C19H15F3N4O6 [O-][N+](=O)c1cn2C[C@@H](COc2n1)OCc3ccc(c[n+]3[O-])c4ccc(OC(F)(F)F)cc4 JMOHMGVMQUCFPL-INIZCTEOSA-N (S)-2-((2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yloxy)methyl)-5-(4-(trifluoromethoxy)phenyl)pyridine 1-oxide 1960417 N, Y 0.724285714285714 0.152857142857143 0.51 14 4.70661090486722 14 7.03598877458592 5.17572765544746 5.17572765544746 Yes 5.581 1.35942020967439 1.86026111913846 C21H18O3Se CC1(C)OC2=C(CC1[Se]c3ccccc3)C(=O)C(=O)c4ccccc24 DNWGOVCPCLJUDO-UHFFFAOYSA-N 2,2-dimethyl-3-(phenylselanyl)-3,4-dihydro-2H-benzo[h]chromene-5,6-dione 1960421 N, Y 0.6975 0.135 0.4475 16 5.24579541952414 16 6.4626554570681 5.48983947611772 5.48983947611772 Yes 5.897 1.17720299203326 0.972815980950375 C21H17BrO3Se CC1(C)OC2=C(CC1[Se]c3ccc(Br)cc3)C(=O)C(=O)c4ccccc24 ZFLSERJFPOCJGJ-UHFFFAOYSA-N 3-((4-bromophenyl)selanyl)-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione 1960666 N, Y 0.51 0.76 0.51 4 7.26652120535714 4 7.26652120535714 4.41961477614057 4.41961477614057 Yes 1.64415261813896 2.84690642921657 C39H48N8O6S COC(=O)N[C@@H](CSC)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C PFYJIQQECQUGJJ-YRCZKMHPSA-N ((S)-1-{(S)-2-[5-(4'-{2-[(S)-1-((R)-2-Methoxycarbonylamino-3-methylsulfanyl-propionyl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-ethyl-propyl)-carbamic acid methyl ester 1960667 N, Y 0.232222222222222 0.676666666666667 0.232222222222222 9 5.70589682539683 9 5.65029017857143 4.74128519988762 4.74128519988762 Yes 1.19172121911277 0.90900497868381 C42H54N8O6S COC(=O)N[C@@H](CSC(C)(C)C)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C FGWWOBLAOMKBJM-BBACVFHCSA-N methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-3-tert-butylsulfanyl-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate 1960669 Y 0.232222222222222 1.01 0.232222222222222 9 6.6462941468254 9 6.5906875 4.87172773577544 4.87172773577544 Yes 1.3528439718832 1.71895976422456 C40H50N8O6S COC(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1c2ncc([nH]2)c3ccc(cc3)c4ccc(cc4)c5cnc([nH]5)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C HHMBWRQMZMAUJY-UYDQTSAYSA-N ((S)-1-{(S)-2-[5-(4'-{2-[(S)-1-((S)-2-Methoxycarbonylamino-4-methylsulfanyl-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-ethyl-propyl)-carbamic acid methyl ester 1960670 Y 0.51 1.01 0.51 4 7.71867745535714 4 7.71867745535714 5.45381958585345 5.45381958585345 Yes 1.41527920640765 2.26485786950369 C45H52N8O7S COC(=O)N[C@@H](C[S+]([O-])Cc1ccccc1)C(=O)N2CCC[C@H]2c3ncc([nH]3)c4ccc(cc4)c5ccc(cc5)c6cnc([nH]6)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C ZBKGRBCREBUGAC-UYZDAZDMSA-N ((S)-1-{(S)-2-[5-(4'-{2-[(S)-1-((R)-2-Methoxycarbonylamino-3-phenylmethanesulfinyl-propionyl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-ethyl-propyl)-carbamic acid methyl ester 1960671 Y 0.76 1.01 0.51 4 6.92386495535715 4 6.92386495535714 4.59892509005509 4.59892509005509 Yes 1.50553984241439 2.32493986530205 C45H52N8O8S COC(=O)N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2c3ncc([nH]3)c4ccc(cc4)c5ccc(cc5)c6cnc([nH]6)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C NKAMIAGFELNCAL-GTKRZRNESA-N ((S)-1-{(S)-2-[5-(4'-{2-[(S)-1-((R)-2-Methoxycarbonylamino-3-phenylmethanesulfonyl-propionyl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-biphenyl-4-yl)-1H-imidazol-2-yl]-pyrrolidine-1-carbonyl}-2-ethyl-propyl)-carbamic acid methyl ester 1961474 N, Y 0.51 0.176666666666667 0.843333333333333 6 5.32938095238095 6 5.81458482142857 4.42718637007153 4.5147605917277 Yes 4.5025 1.28790546105202 1.29982422970087 C21H17N3O3 O=C(N1CCCCC1)c2c3C(=O)c4cccnc4C(=O)c3n5ccccc25 AREXBGFAGWJBDT-UHFFFAOYSA-N 6-(Piperidine-1-carbonyl)indolizino[2,3-g]quinoline-5,12-dione 1961475 N, Y 0.51 0.176666666666667 0.843333333333333 6 5.29509375 6 5.5765625 4.3399 4.36666666666667 Yes 4.415 1.27707538167939 1.20989583333333 C20H15N3O4 O=C(N1CCOCC1)c2c3C(=O)c4cccnc4C(=O)c3n5ccccc25 MPLYQPKFMHZEHD-UHFFFAOYSA-N 6-(Morpholine-4-carbonyl)indolizino[2,3-g]quinoline-5,12-dione 1962456 N, Y 0.454444444444444 0.343333333333333 0.454444444444444 9 4.84257083333333 9 4.99000321428572 5.01805106996155 5.01805106996155 Yes 4.41801499783199 0.994410607766882 -0.0280478556758341 C23H29NO7 Oc1ccc(cc1O)C(=O)N[C@@H]2CC[C@]3(CC2)OO[C@@]4(OO3)C5CC6CC(CC4C6)C5 YNOSCEUMQPFLHN-MXRMWBJOSA-N 3,4-dihydroxy-N-(adamantane-2-spiro-3'-1',2',4',5'-tetraoxaspiro[5.5]undecan-9'-yl)benzamide 1962550 N, Y 1.01 0.26 0.26 4 5.91813113839286 4 6.05497767857143 3.93963478086813 4.29780640965612 Yes 1.40885305233092 1.75717126891531 C26H43FN10O6S2 CC[NH+](CC)CC.Nc1ncnc2c1ncn2[C@@H]3O[C@H](CNS(=O)(=O)[N-]C(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3F LAEUHIIGHJQTFD-XCWKCCEMSA-N 5'-[N-(D-Biotinoyl)sulfamoyl]amino-2',5'-dideoxy-2'-fluoroadenosine Triethylammonium Salt 1963803 N, Y 0.724285714285714 0.724285714285714 0.581428571428571 7 5.5280375 7 5.5280375 5.60378600853357 5.60378600853357 Yes 0.986482619354447 -0.0757485085335707 C30H42O9 C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](C[C@@H](O)[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2C1 PXSIVCAPJZOMPH-CONIPANYSA-N 15beta-hydroxy calactin 1963804 Y 0.724285714285714 1.01 0.581428571428571 7 5.86802678571429 7 5.86802678571429 5.92269123809254 5.92269123809254 Yes 0.990770335615898 -0.0546644523782538 C31H44O9 CO[C@@H]1C[C@@H](C)C[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C[C@@H](O)[C@]56O)C7=CC(=O)OC7)[C@]4(C[C@H]3O[C@@]12O)C=O VINYQWOTSQWNDR-PRNACMLISA-N 14beta,15beta-dihydroxy-19-oxo-2alpha,3beta-[[(2S,3S,4R,6R)-tetrahydro-3-hydroxy-4-methoxy-6-methyl-2H-pyran-2,3-diyl]bis(oxy)]-5alpha-card-20(22)-enolide 1963805 Y 0.724285714285714 1.01 0.581428571428571 7 6.5342480867347 7 6.53424808673469 4.48425413810187 4.48425413810187 Yes 1.45715382881947 2.04999394863282 C30H44O8 C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]6(C)[C@H](C[C@@H](O)[C@]56O)C7=CC(=O)OC7)C[C@H]3O[C@@H]2C1 JUMQMMDXDKKOCM-IOOKVNLWSA-N Afroside 1963806 Y 0.724285714285714 1.01 0.581428571428571 7 5.97673788265306 7 5.97673788265306 5.94828294473005 5.94828294473005 Yes 1.00478372299829 0.028454937923013 C30H42O9 C[C@H]1C[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](CC[C@]56O)C7=CC(=O)OC7)[C@]4(C[C@H]3O[C@@]2(O)[C@H](O)[C@@H]1O)C=O OKRANQAFAURISN-MHBLDEKPSA-N Calotoxin 1963807 Y 0.867142857142857 1.01 0.581428571428571 7 6.40855357142857 7 6.40855357142857 4.45371034890373 4.45371034890373 Yes 1.43892464246266 1.95484322252484 C32H43NO8S C[C@H]1C[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@H](C[C@@H](O)[C@]56O)C7=CC(=O)OC7)[C@]4(C[C@H]3O[C@@]2(O)[C@]8(C1)SCC=N8)C=O DKCQJLVVHAEBNK-OZUVISPTSA-N 15beta-hydroxy uscharin 1964939 Y 0.581428571428571 1.01 0.724285714285714 7 5.654 7 5.654 4.32562637372184 4.32562637372184 Yes 4.38416375079048 1.30709393542355 1.32837362627816 C41H44N6O6 C[C@H](O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCC[C@@H]3N4[C@@H](Cc5c3[nH]c6ccccc56)C(=O)N7CCC[C@H]7C4=O)C(=O)OCc8ccccc8 UHSKMILEIYUTIE-SAHBWUQYSA-N (5aS,12S,14aS)-5,14-dioxo-12-(2-tryptophanylthreoninebenzylester-N-ylethyl-1-yl)-1,2,3,5,-5a,6,11,12,14,14adecahydro-5H,14H-pyrolo[1,2:4,5]pyrazino[1,2:1,6]pyrido-[3,4-b]-indole 1965018 Y 0.76 1.01 0.76 4 5.33669642857143 4 5.33669642857143 5.61936055586721 5.61936055586721 Yes 0.949698168593106 -0.282664127295781 C22H19ClN4O4S COc1cc(cc(OC)c1OC)c2cccc(n2)C(=O)\C=C\c3c(Cl)nc4sc(C)nn34 COEFHZGAVSSTRN-CMDGGOBGSA-N (E)-3-(6-Chloro-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-1-(6-(3,4,5-trimethoxyphenyl)pyridin-2-yl)prop-2-en-1-one 1965526 N, Y 1.01 0.81 0.81 5 5.92038541666667 5 5.92038541666667 5.18550596068906 5.18550596068906 Yes 1.14171798500449 0.73487945597761 C28H31N3O6 ON(CCCCNCc1ccc(COC(=O)Nc2cccc3ccccc23)cc1)CC(=O)\C=C\C(=O)O PJAMZQQVFSQCDV-CCEZHUSRSA-N 5-(hydroxy(4-(4-((naphthalen-1-ylcarbamoyloxy)methyl)benzylamino)butyl)amino)-4-oxopent-2-enoic acid 1965722 N, Y 0.676666666666667 0.343333333333333 0.676666666666667 3 5.02711160714286 3 5.02711160714286 3.99347215691974 3.99347215691974 Yes 1.258832266661 1.03363945022312 C20H26N2O7S COc1cc2CN(Cc3cc(OC)c(OC)c(OC)c3)CCc2cc1OS(=O)(=O)N UCKGKYGVMDYOAQ-UHFFFAOYSA-N 7-methoxy-2-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate 1965723 Y 1.01 1.01 1.01 2 6.65603273809524 2 6.65603273809524 6.14309443309307 6.14309443309307 Yes 1.08349835910693 0.512938305002169 C21H28N2O6S CCc1cc2CN(Cc3cc(OC)c(OC)c(OC)c3)CCc2cc1OS(=O)(=O)N OKZZMQUGOCEMRC-UHFFFAOYSA-N 7-ethyl-2-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate 1965727 N, Y 1.01 0.51 1.01 2 5.69553125 2 5.69553125 4.35179215068649 4.35179215068649 Yes 1.30877832690183 1.34373909931351 C21H28N2O7S COc1cc2C(C)N(Cc3cc(OC)c(OC)c(OC)c3)CCc2cc1OS(=O)(=O)N JFEBMCSLJKMKCV-UHFFFAOYSA-N 7-methoxy-1-methyl-2-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate 1965728 N, Y 1.01 0.51 1.01 2 5.62152232142857 2 5.62152232142857 5.84863243110962 5.84863243110962 Yes 0.961168681335995 -0.227110109681051 C19H23ClN2O6S COc1cc2CN(Cc3cc(Cl)c(OC)c(OC)c3)CCc2cc1OS(=O)(=O)N BOKVOWAFTCBJFL-UHFFFAOYSA-N 2-(3-chloro-4,5-dimethoxybenzyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate 1966216 Y 1.01 1.01 0.724285714285714 7 5.47971875 7 5.47971875 4.6500209020274 4.6500209020274 Yes 1.178428842677 0.829697847972599 C23H24N8O4S COc1ccc(cn1)c2nc(N3CCOCC3)c4sc(CN(C)c5ncc(cn5)C(=O)NO)cc4n2 JOWXJLIFIIOYMS-UHFFFAOYSA-N N-hydroxy-2-(((2-(6-methoxypyridin-3-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)(methyl)amino)pyrimidine-5-carboxamide 1967291 N, Y 0.732222222222222 0.121111111111111 0.676666666666667 18 5.03401707175926 18 5.9600631377551 5.47752610885182 5.69467893780318 Yes 6.11228585530554 1.04660213558138 0.265384199951921 C19H16N2O2 OCCn1ccc2c3C(=O)C=C(Nc3ccc12)c4ccccc4 JKXPONARUZUSIG-UHFFFAOYSA-N 3-(2-Hydroxyethyl)-7-phenyl-3H-pyrrolo[3,2-f]quinolin-9(6H)-one 1967293 N, Y 0.774705882352941 0.186470588235294 0.657058823529412 17 3.34984779411765 17 5.16230892857143 6.82556873798087 7.93415748835475 Yes 8.07980198376493 0.650643617315177 -2.77184855978332 C20H16N2O2 CCC(=O)n1ccc2c3C(=O)C=C(Nc3ccc12)c4ccccc4 HQWWLKQHVHQGDY-UHFFFAOYSA-N 7-Phenyl-3-propionyl-3H-pyrrolo[3,2-f]quinolin-9(6H)-one 1967295 N, Y 0.787777777777778 0.176666666666667 0.676666666666667 18 4.79531066468254 18 5.02337474489796 5.80148645706431 6.42322702651034 Yes 7.04519029359219 0.782064019248453 -1.39985228161238 C21H18N2O2 O=C(C1CC1)N2CCc3c2ccc4NC(=CC(=O)c34)c5ccccc5 WBRJTHUHTGBQOY-UHFFFAOYSA-N 3-(Cyclopropylmethanone)-2,3-dihydro-7-phenyl-1H-pyrrolo[3,2-f]quinolin-9(6H)-one 1967301 N, Y 0.787777777777778 0.121111111111111 0.676666666666667 18 5.13976413690476 18 5.81430867346939 6.25350689017276 6.60965140744261 Yes 7.05978734058447 0.879669488609089 -0.795342733973223 C20H18N2O2 OCCCn1ccc2c3C(=O)C=C(Nc3ccc12)c4ccccc4 ZZVFOLYKGGLXAO-UHFFFAOYSA-N 3-(3-Hydroxypropyl)-7-phenyl-3H-pyrrolo[3,2-f]quinolin-9(6H)-one 1967305 N, Y 0.919090909090909 0.282727272727273 0.919090909090909 11 4.17758627842464 11 5.02005178571429 7.03786279665992 7.23914454629339 Yes 7.26508751604628 0.69345925524925 -2.2190927605791 C22H20N2O3 CCOC(=O)CCn1ccc2c3C(=O)C=C(Nc3ccc12)c4ccccc4 XPQJLRNKOTVYFP-UHFFFAOYSA-N ethyl 3-(9-oxo-7-phenyl-6,9-dihydro-3H-pyrrolo[3,2-f]quinolin-3-yl)propanoate 1968180 Y 1.01 1.01 0.152857142857143 14 5.89887797619048 14 5.89887797619048 5.19700609707568 5.19700609707568 Yes 1.13505311827703 0.7018718791148 C46H43N5O9 OC1(CCN2C=Nc3ccn(CCC4(O)NC(=O)C(=C4OCc5ccccc5)OCc6ccccc6)c3C2=O)NC(=O)C(=C1OCc7ccccc7)OCc8ccccc8 KBIVJPJJFWEENG-UHFFFAOYSA-N 1-(5-(3,4-di-O-benzyl-5-hydroxy-furan-2(5H)-one)ethyl)-7-(5-(3,4-di-O-benzyl-5-hydroxy-furan-2(5H)-one)ethyl)-3H-pyrrolo [3,2-d]pyrimidine-4(5H)-one 1970346 N, Y 0.61 0.41 0.81 5 6.06717142857143 5 7.08396428571428 4.68059247072759 4.62401999710932 Yes 4.62401999710932 1.53199257142979 2.45994428860496 C19H14N2O Cc1ccc2N=C(NC(=O)c2c1)c3cccc4ccccc34 LWVMTJROQGRWFL-UHFFFAOYSA-N 6-Methyl-2-(naphthalen-1-yl)quinazolin-4(3H)-one 1970516 N, Y 0.76 0.26 1.01 4 4.63030022321428 4 5.16083035714286 4.41205147190933 4.03482471945199 Yes 4.41068666377599 1.27907176048128 1.12600563769087 C19H14N2O Cc1ccc2C(=O)NC(=Nc2c1)c3cccc4ccccc34 HELNJEZGIDDDKE-UHFFFAOYSA-N 7-Methyl-2-(naphthalen-1-yl)quinazolin-4(3H)-one 1970601 N, Y 0.76 0.26 1.01 4 5.08103571428571 4 5.08103571428571 5.58146238494918 5.58146238494918 Yes 4.005 0.910341298364223 -0.500426670663471 C21H22N4O5S COc1cc(cc(OC)c1OC)c2nnc3SC(C(Nn23)c4occc4)C(=O)C5CC5 UGICZJVELBHEFY-UHFFFAOYSA-N Cyclopropyl(6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)methanone 1971181 N, Y 0.438571428571429 0.152857142857143 0.0814285714285714 14 5.46918808460884 14 6.0210546875 4.15709615670509 4.15709615670509 No 1.44837994131757 1.86395853079491 C32H32IO5P I[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc3ccccc3)[C@@H](COCc4ccccc4)O[P@@]1(=O)c5ccccc5 VSCNURWYQHJYMN-IIXSRDTASA-N (2Sp,3S,4S,5S,6R)-4,5-bis-benzyloxy-6-benzyloxymethyl-3-iodo-2-phenyl-2-oxo-2lambda5-[1,2]-oxaphosphinane 1971182 N, Y 0.438571428571429 0.152857142857143 0.0814285714285714 14 5.55831037414966 14 6.22900669642857 4.15709615670509 4.15709615670509 No 1.49840332328653 2.07191053972348 C32H32IO5P I[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc3ccccc3)[C@@H](COCc4ccccc4)O[P@@]1(=O)c5ccccc5 VSCNURWYQHJYMN-DHNIRKAVSA-N (2Sp,3R,4S,5S,6R)-4,5-bis-benzyloxy-6-benzyloxymethyl-3-iodo-2-phenyl-2-oxo-2lambda5-[1,2]oxaphosphinane 1971447 Y 0.291767955801105 1.01 0.225469613259669 181 5.70057383747698 181 5.74550864583333 4.24274146665861 4.24274146665861 Yes 1.35419720739153 1.50276717917472 C27H29N5O5S2 C[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)NCC(=O)N1C)c4ccccc4 SWGDSLCFECIUGM-DQLDELGASA-N (4R,10S)-10-(3-Hydroxyquinoline-2-carboxamido)-5-methyl-6,9-dioxo-N-((S)-1-phenylethyl)-1,2-dithia-5,8-diazacycloundecane-4-carboxamide 1971662 N, Y 0.0789655172413793 0.285862068965517 0.0444827586206897 29 5.93957589285714 29 5.93957589285714 6.41774910510854 6.5329907105666 No 0.909166437853699 -0.593414817709461 C37H43F3N6O7S2 COc1ccc2c(O[C@H]3CCN4[C@@H](C3)C(=O)N[C@@]5(C[C@H]5\C=C\CCCCN(C)C4=O)C(=O)NS(=O)(=O)C6(C)CC6)cc(nc2c1C)c7nc(cs7)C(F)(F)F YEPBUHWNLNKZBW-FDVAVYTKSA-N (Z)-(1S,4R,6S,18S)-18-[7-Methoxy-8-methyl-2-(4-trifluoromethyl-thiazol-2-yl)-quinolin-4-yloxy]-13-methyl-N-(1-methyl-cyclopropanesulfonyl)-2,14-dioxo-3,13,15-triaza-tricyclo[13.4.0.04,6]nonadec-7-ene-4-carboxamide 1972256 Y 0.51 1.01 1.01 2 8.2431625 2 8.2431625 6.7125343021702 6.7125343021702 Yes 1.22802538190903 1.5306281978298 C30H42O8 C[C@H]1C[C@H](OC(=O)[C@@H]1C)[C@](C)(O)[C@H]2C[C@H](OC(=O)C)[C@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C TZUFAJFRNMHLPB-DLMXSQBOSA-N 15alpha-acetoxy-5beta,6beta-epoxy-14beta,20-dihydroxy-1-oxowitha-2-enolide 108794 N, Y 0.51 0.51 0.51 2 6.25619040542073 2 6.25619040542073 5.46345616891834 5.46345616891834 Yes 1.1450975741349 0.79273423650239 108288 Y 0.51 1.01 0.51 2 6.42487790542073 2 6.42487790542073 5.64208819933764 5.64208819933764 Yes 1.13874113243657 0.782789706083091 108251 N, Y 0.51 0.51 0.51 2 5.76695842200236 2 5.76695842200237 5.58408314922374 5.58408314922374 Yes 1.03274938210833 0.182875272778626 107901 N, Y 0.51 0.51 0.51 2 8.05020987911463 2 8.05020987911463 6.70786355760937 6.70786355760937 Yes 1.20011532881919 1.34234632150526 107469 N, Y 0.51 0.51 0.51 2 7.83196437438331 2 7.83196437438331 5.31815255311493 5.31815255311493 Yes 1.47268516579051 2.51381182126838 195018 N, Y 1.01 0.51 0.51 2 7.40469917455338 2 7.40469917455338 5.7961719965135 5.7961719965135 Yes 1.27751543242806 1.60852717803988 107508 N, Y 0.17 0.57 0.05 25 7.18716391474079 25 5.46438967427248 6.48143090487011 6.48143090487011 No 0.843083842823438 -1.01704123059763 108720 N, Y 0.51 0.51 0.51 2 6.25619040542073 2 6.25619040542073 5.22861076996065 5.22861076996065 Yes 1.1965301455147 1.02757963546008 108902 N, Y 0.17 0.53 0.05 25 7.41092179981689 25 6.12375525370729 6.45280404631751 6.45280404631751 No 0.949006851866515 -0.329048792610219 108296 N, Y 0.17 0.53 0.05 25 7.50391374996277 25 6.38010062012378 6.45948406707678 6.45948406707678 No 0.987710559213606 -0.0793834469529955 108949 N, Y 0.51 0.51 0.51 2 7.83196437438331 2 7.83196437438331 5.1274826116637 5.1274826116637 Yes 1.52744825629786 2.70448176271961