 | | MJM | | Name: | (4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one | | Formula: | C22 H21 N O2 | | SMILES: | CC1=C(C(=O)[CH]2CCCCC2=N1)c3ccc(Oc4ccccc4)cc3 | | InChi: | InChI=1S/C22H21NO2/c1-15-21(22(24)19-9-5-6-10-20(19)23-15)16-11-13-18(14-12-16)25-17-7-3-2-4-8-17/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1 | | Definition date: | 2016-01-14 | | Last modified: | 2017-07-24 | | Release date: | 2017-06-14 | | Identifier: | 2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydro-4~{a}~{H}-quinolin-4-one |
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 | | 8VE | | Name: | (3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid | | Formula: | C8 H11 N3 O4 | | SMILES: | CN1N=C([CH]2[CH]1CN[CH]2C(O)=O)C(O)=O | | InChi: | InChI=1S/C8H11N3O4/c1-11-3-2-9-5(7(12)13)4(3)6(10-11)8(14)15/h3-5,9H,2H2,1H3,(H,12,13)(H,14,15)/t3-,4-,5-/m0/s1 | | Definition date: | 2017-03-10 | | Last modified: | 2017-07-21 | | Release date: | 2017-07-26 | | Identifier: | (3~{a}~{R},4~{S},6~{a}~{R})-1-methyl-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-c]pyrazole-3,4-dicarboxylic acid |
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 | | 8VN | | Name: | (3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid | | Formula: | C7 H8 N2 O5 | | SMILES: | OC(=O)[CH]1NC[CH]2ON=C([CH]12)C(O)=O | | InChi: | InChI=1S/C7H8N2O5/c10-6(11)4-3-2(1-8-4)14-9-5(3)7(12)13/h2-4,8H,1H2,(H,10,11)(H,12,13)/t2-,3-,4-/m0/s1 | | Definition date: | 2017-03-13 | | Last modified: | 2017-07-21 | | Release date: | 2017-07-26 | | Identifier: | (3~{a}~{S},4~{S},6~{a}~{R})-4,5,6,6~{a}-tetrahydro-3~{a}~{H}-pyrrolo[3,4-d][1,2]oxazole-3,4-dicarboxylic acid |
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 | | 8WA | | Name: | N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N~1~-methylethane-1,2-diamine | | Formula: | C18 H19 Cl3 N6 | | SMILES: | Clc1ccc2c(n1)nc(n2)N(C)CCNC3c4c(NCC3)c(cc(c4)Cl)Cl | | InChi: | InChI=1S/C18H19Cl3N6/c1-27(18-24-14-2-3-15(21)25-17(14)26-18)7-6-22-13-4-5-23-16-11(13)8-10(19)9-12(16)20/h2-3,8-9,13,22-23H,4-7H2,1H3,(H,24,25,26)/t13-/m1/s1 | | Definition date: | 2017-03-09 | | Last modified: | 2017-07-21 | | Release date: | 2017-07-26 | | Identifier: | N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N~1~-methylethane-1,2-diamine |
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 | | 90A | | Name: | 2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid | | Formula: | C13 H25 N O7 | | SMILES: | C(NC(C)=O)COCCOCCOCCOCCC(O)=O | | InChi: | InChI=1S/C13H25NO7/c1-12(15)14-3-5-19-7-9-21-11-10-20-8-6-18-4-2-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17) | | Definition date: | 2017-03-24 | | Last modified: | 2017-07-21 | | Release date: | 2017-07-26 | | Identifier: | 2-oxo-6,9,12,15-tetraoxa-3-azaoctadecan-18-oic acid |
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 | | 93M | | Name: | (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name) | | Formula: | C39 H59 N10 O21 P3 S | | SMILES: | O=C(NCC(NC(CCCCNC(=O)CSCCNC(CCNC(=O)C(O)C(COP(OP(OCC3C(OP(O)(O)=O)C(C(n1cnc2c(N)ncnc12)O3)O)(O)=O)(O)=O)(C)C)=O)C(=O)O)=O)Cc4ccccc4 | | InChi: | InChI=1S/C39H59N10O21P3S/c1-39(2,20-67-73(64,65)70-72(62,63)66-18-25-32(69-71(59,60)61)31(54)37(68-25)49-22-47-30-34(40)45-21-46-35(30)49)33(55)36(56)43-13-11-26(50)42-14-15-74-19-29(53)41-12-7-6-10-24(38(57)58)48-28(52)17-44-27(51)16-23-8-4-3-5-9-23/h3-5,8-9,21-22,24-25,31-33,37,54-55H,6-7,10-20H2,1-2H3,(H,41,53)(H,42,50)(H,43,56)(H,44,51)(H,48,52)(H,57,58)(H,62,63)(H,64,65)(H2,40,45,46)(H2,59,60,61)/t24-,25+,31+,32+,33-,37+/m0/s1 | | Definition date: | 2017-04-03 | | Last modified: | 2017-07-21 | | Release date: | 2017-07-26 | | Identifier: | (3R,5S,9R,26S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,20-trioxo-26-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name) |
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 | | 93P | | Name: | (3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name) | | Formula: | C37 H56 N9 O20 P3 S | | SMILES: | c1cccc(c1)CC(=O)NCC(NC(CCCCSCCNC(=O)CCNC(C(O)C(C)(C)COP(O)(OP(O)(=O)OCC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)OP(O)(O)=O)=O)=O)C(=O)O)=O | | InChi: | InChI=1S/C37H56N9O20P3S/c1-37(2,19-63-69(60,61)66-68(58,59)62-18-24-30(65-67(55,56)57)29(50)35(64-24)46-21-44-28-32(38)42-20-43-33(28)46)31(51)34(52)40-12-11-25(47)39-13-15-70-14-7-6-10-23(36(53)54)45-27(49)17-41-26(48)16-22-8-4-3-5-9-22/h3-5,8-9,20-21,23-24,29-31,35,50-51H,6-7,10-19H2,1-2H3,(H,39,47)(H,40,52)(H,41,48)(H,45,49)(H,53,54)(H,58,59)(H,60,61)(H2,38,42,43)(H2,55,56,57)/t23-,24+,29+,30+,31-,35+/m0/s1 | | Definition date: | 2017-04-03 | | Last modified: | 2017-07-21 | | Release date: | 2017-07-26 | | Identifier: | (3R,5S,9R,23S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-23-({[(phenylacetyl)amino]acetyl}amino)-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatetracosan-24-oic acid 3,5-dioxide (non-preferred name) |
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 | | 7WU | | Name: | methyl (2S,4aR,4bS,5S,6aS,10aS,10bS,12aS)-2,4b,7,7,10a,12,12a-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4a,5,6a,9,10,10b-hexahydronaphtho[1,2-h]isochromene-2-carboxylate | | Formula: | C26 H34 O8 | | SMILES: | COC(=O)[C]1(C)OC(=O)[CH]2[C]3(C)[CH](O)C(=O)[CH]4C(C)(C)C(=O)CC[C]4(C)[CH]3C=C(C)[C]2(C)C1=O | | InChi: | InChI=1S/C26H34O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h11,13,16-18,29H,9-10H2,1-8H3/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1 | | Definition date: | 2017-01-31 | | Last modified: | 2017-07-21 | | Release date: | 2017-07-26 | | Identifier: | methyl (2~{S},4~{a}~{R},4~{b}~{S},5~{S},6~{a}~{S},10~{a}~{S},10~{b}~{S},12~{a}~{S})-2,4~{b},7,7,10~{a},12,12~{a}-heptamethyl-5-oxidanyl-1,4,6,8-tetrakis(oxidanylidene)-4~{a},5,6~{a},9,10,10~{b}-hexahydronaphtho[1,2-h]isochromene-2-carboxylate |
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 | | 7WX | | Name: | methyl (5S,7S,8S,9S,10S,13R,14R,16S)-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate | | Formula: | C26 H34 O8 | | SMILES: | COC(=O)[C]12C(=O)[C](C)(O)C(=O)[C]1(C)C(=C[CH]3[C]4(C)CCC(=O)C(C)(C)[CH]4C(=O)[CH](O)[C]23C)C | | InChi: | InChI=1S/C26H34O8/c1-12-11-13-22(4)10-9-14(27)21(2,3)16(22)15(28)17(29)24(13,6)26(20(32)34-8)19(31)25(7,33)18(30)23(12,26)5/h11,13,16-17,29,33H,9-10H2,1-8H3/t13-,16+,17+,22-,23-,24+,25-,26-/m0/s1 | | Definition date: | 2017-01-31 | | Last modified: | 2017-07-21 | | Release date: | 2017-07-26 | | Identifier: | methyl (5~{S},7~{S},8~{S},9~{S},10~{S},13~{R},14~{R},16~{S})-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1~{H}-cyclopenta[a]phenanthrene-14-carboxylate |
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 | | 7YS | | Name: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one | | Formula: | C21 H22 Cl F N6 O3 | | SMILES: | n2cc3c1c(nn(CCO)c1CN(C)C(c4c(C(Oc(c2N)n3)C)c(c(cc4)F)Cl)=O)C | | InChi: | InChI=1S/C21H22ClFN6O3/c1-10-16-14-8-25-19(24)20(26-14)32-11(2)17-12(4-5-13(23)18(17)22)21(31)28(3)9-15(16)29(27-10)6-7-30/h4-5,8,11,30H,6-7,9H2,1-3H3,(H2,24,25)/t11-/m1/s1 | | Definition date: | 2016-12-13 | | Last modified: | 2017-07-21 | | Release date: | 2017-07-26 | | Identifier: | (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one |
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 | | YTA | | Name: | yatakemycin-adenine nucleobase adduct | | Formula: | C40 H34 N10 O8 S | | SMILES: | N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O)c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O)OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10 | | InChi: | InChI=1S/C40H34N10O8S/c1-57-28-10-21-16(7-26(28)51)6-22(45-21)39(55)50-13-17(12-48-15-44-36(41)32-37(48)43-14-42-32)29-20-9-23(46-30(20)27(52)11-25(29)50)38(54)49-5-4-18-19-8-24(40(56)59-3)47-31(19)35(58-2)34(53)33(18)49/h6-11,14-15,17,45-47,51-53H,4-5,12-13,41H2,1-3H3/t17-/m1/s1 | | Definition date: | 2017-02-20 | | Last modified: | 2017-07-14 | | Release date: | 2017-07-19 | | Identifier: | S-methyl 6-[(8R)-8-[(6-amino-3H-purin-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbothioate |
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 | | 6WF | | Name: | 14-piperidin-1-yl-11-oxa-13$l^{3}-thia-15,16$l^{4}-diaza-12$l^{3}-ferratetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2(7),3,5,8,13,16-heptaene | | Formula: | C17 H18 Fe N3 O S | | SMILES: | C1CCN(CC1)C2=[S-][Fe]3Oc4ccc5ccccc5c4C=[N+]3N2 | | InChi: | InChI=1S/C17H19N3OS.Fe/c21-16-9-8-13-6-2-3-7-14(13)15(16)12-18-19-17(22)20-10-4-1-5-11-20 | | Definition date: | 2016-07-11 | | Last modified: | 2017-07-14 | | Release date: | 2017-07-19 |
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 | | 9EY | | Name: | methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Formula: | C27 H26 Cl N9 O4 | | SMILES: | [C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)=O)c4cc(Cl)ccc4n5nnnc5 | | InChi: | InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1 | | Definition date: | 2017-05-04 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 | | Identifier: | methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate |
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 | | 9F1 | | Name: | methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Formula: | C27 H26 Cl F2 N5 O4 | | SMILES: | n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc3Cl)NC(c4c(F)cc(cc4F)C)=O)=O | | InChi: | InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1 | | Definition date: | 2017-05-04 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 | | Identifier: | methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
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 | | 9F7 | | Name: | methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Formula: | C29 H30 Cl N9 O4 | | SMILES: | c1c(cc2c(c1)c5cnc(C(CCCC(C(N2)=O)CC)NC(=O)[C@H]=[C@H]c3cc(ccc3n4nnnc4)Cl)n5)NC(OC)=O | | InChi: | InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1 | | Definition date: | 2017-05-04 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 | | Identifier: | methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate |
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 | | 9FA | | Name: | methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Formula: | C29 H28 Cl N9 O4 | | SMILES: | [C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5 | | InChi: | InChI=1S/C29H28ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1 | | Definition date: | 2017-05-04 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 | | Identifier: | methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
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 | | 9FD | | Name: | methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Formula: | C29 H30 Cl N9 O4 | | SMILES: | [C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(CCC2)C)=O)cn3)c4cc(Cl)ccc4n5nnnc5 | | InChi: | InChI=1S/C29H30ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h6-11,13-17,22H,3-5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b11-6+/t17-,22-/m0/s1 | | Definition date: | 2017-05-04 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 | | Identifier: | methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
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 | | 8D3 | | Name: | (6aR,10aR)-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol | | Formula: | C25 H37 Br O2 | | SMILES: | CC1=CC[CH]2[CH](C1)c3c(O)cc(cc3OC2(C)C)C(C)(C)CCCCCCBr | | InChi: | InChI=1S/C25H37BrO2/c1-17-10-11-20-19(14-17)23-21(27)15-18(16-22(23)28-25(20,4)5)24(2,3)12-8-6-7-9-13-26/h10,15-16,19-20,27H,6-9,11-14H2,1-5H3/t19-,20-/m1/s1 | | Definition date: | 2017-06-12 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 | | Identifier: | (6~{a}~{R},10~{a}~{R})-3-(8-bromanyl-2-methyl-octan-2-yl)-6,6,9-trimethyl-6~{a},7,10,10~{a}-tetrahydrobenzo[c]chromen-1-ol |
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 | | 8OA | | Name: | (R)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide | | Formula: | C25 H28 N4 O4 S | | SMILES: | O=C(NC)C(NC(c1oc(cc1)c2ccc(cc2)CSC3=NC4=C(C(N3)=O)CCC4)=O)C(C)C | | InChi: | InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m1/s1 | | Definition date: | 2017-02-22 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 | | Identifier: | N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-D-valinamide |
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 | | 8OJ | | Name: | (S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide | | Formula: | C25 H28 N4 O4 S | | SMILES: | CNC(C(C(C)C)NC(=O)c1oc(cc1)c4ccc(CSC3=NC=2CCCC=2C(N3)=O)cc4)=O | | InChi: | InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m0/s1 | | Definition date: | 2017-02-22 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 | | Identifier: | N-methyl-N~2~-[5-(4-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}phenyl)furan-2-carbonyl]-L-valinamide |
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 | | 8OM | | Name: | (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid | | Formula: | C25 H27 N3 O5 S2 | | SMILES: | c4c(c3ccc(CSC=1NC(C2=C(N=1)CCC2)=O)cc3)ccc(c4)S(NC(C(=O)O)C(C)C)(=O)=O | | InChi: | InChI=1S/C25H27N3O5S2/c1-15(2)22(24(30)31)28-35(32,33)19-12-10-18(11-13-19)17-8-6-16(7-9-17)14-34-25-26-21-5-3-4-20(21)23(29)27-25/h6-13,15,22,28H,3-5,14H2,1-2H3,(H,30,31)(H,26,27,29)/t22-/m0/s1 | | Definition date: | 2017-02-22 | | Last modified: | 2017-07-07 | | Release date: | 2017-07-12 | | Identifier: | N-[(4'-{[(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]methyl}[1,1'-biphenyl]-4-yl)sulfonyl]-L-valine |
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 | | 9B1 | | Name: | 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one | | Formula: | C29 H29 N5 O3 S | | SMILES: | c12c(CC(C1)(C)C)sc3c2CCN(C3=O)c4cccc(c4CO)C5=CN(C(C(=C5)Nc6ccncn6)=O)C | | InChi: | InChI=1S/C29H29N5O3S/c1-29(2)12-20-19-8-10-34(28(37)26(19)38-24(20)13-29)23-6-4-5-18(21(23)15-35)17-11-22(27(36)33(3)14-17)32-25-7-9-30-16-31-25/h4-7,9,11,14,16,35H,8,10,12-13,15H2,1-3H3,(H,30,31,32) | | Definition date: | 2017-04-14 | | Last modified: | 2017-06-30 | | Release date: | 2017-07-05 | | Identifier: | 2-[2-(hydroxymethyl)-3-{1-methyl-6-oxo-5-[(pyrimidin-4-yl)amino]-1,6-dihydropyridin-3-yl}phenyl]-6,6-dimethyl-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-c]pyridin-1(5H)-one |
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 | | 9L1 | | Name: | 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid | | Formula: | C32 H45 N O6 | | SMILES: | c1c(C(O)=O)cc(C(O)=O)cc1NC(CCC(C4CCC5C2C(C3(C)C(CC2)CC(CC3)O)CCC45C)C)=O | | InChi: | InChI=1S/C32H45NO6/c1-18(4-9-28(35)33-22-15-19(29(36)37)14-20(16-22)30(38)39)25-7-8-26-24-6-5-21-17-23(34)10-12-31(21,2)27(24)11-13-32(25,26)3/h14-16,18,21,23-27,34H,4-13,17H2,1-3H3,(H,33,35)(H,36,37)(H,38,39)/t18-,21-,23-,24+,25-,26+,27+,31+,32-/m1/s1 | | Definition date: | 2017-05-19 | | Last modified: | 2017-06-30 | | Release date: | 2017-07-05 | | Identifier: | 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid |
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 | | 9LD | | Name: | ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate | | Formula: | C26 H24 N4 O5 S2 | | SMILES: | n3(c1ccccc1)c(C(Nc2ccc(C(OCC)=O)cc2)=O)c4c(n3)CCN(C4)S(=O)(=O)c5cccs5 | | InChi: | InChI=1S/C26H24N4O5S2/c1-2-35-26(32)18-10-12-19(13-11-18)27-25(31)24-21-17-29(37(33,34)23-9-6-16-36-23)15-14-22(21)28-30(24)20-7-4-3-5-8-20/h3-13,16H,2,14-15,17H2,1H3,(H,27,31) | | Definition date: | 2017-05-19 | | Last modified: | 2017-06-30 | | Release date: | 2017-07-05 | | Identifier: | ethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate |
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 | | 9LG | | Name: | N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide | | Formula: | C28 H26 F N3 O3 S | | SMILES: | c4(C(=O)NCc1ccccc1)cc3CCN(S(c2ccccc2F)(=O)=O)Cc3n4Cc5ccccc5 | | InChi: | InChI=1S/C28H26FN3O3S/c29-24-13-7-8-14-27(24)36(34,35)31-16-15-23-17-25(28(33)30-18-21-9-3-1-4-10-21)32(26(23)20-31)19-22-11-5-2-6-12-22/h1-14,17H,15-16,18-20H2,(H,30,33) | | Definition date: | 2017-05-19 | | Last modified: | 2017-06-30 | | Release date: | 2017-07-05 | | Identifier: | N,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide |
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