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,