 | | 8FU | | Name: | [6-chloranyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | | Formula: | C18 H20 Cl N7 O | | SMILES: | C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc(C)[nH]n3)c4cc(Cl)ccc4n2 | | InChi: | InChI=1S/C18H20ClN7O/c1-10-7-15(25-24-10)22-16-13-8-12(19)3-4-14(13)21-17(23-16)18(27)26-6-5-20-11(2)9-26/h3-4,7-8,11,20H,5-6,9H2,1-2H3,(H2,21,22,23,24,25)/t11-/m1/s1 | | Definition date: | 2017-06-30 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | [6-chloranyl-4-[(5-methyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone |
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 | | 8FX | | Name: | [6-chloranyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3R)-3-methylpiperazin-1-yl]methanone | | Formula: | C20 H22 Cl N7 O | | SMILES: | C[CH]1CN(CCN1)C(=O)c2nc(Nc3cc([nH]n3)C4CC4)c5cc(Cl)ccc5n2 | | InChi: | InChI=1S/C20H22ClN7O/c1-11-10-28(7-6-22-11)20(29)19-23-15-5-4-13(21)8-14(15)18(25-19)24-17-9-16(26-27-17)12-2-3-12/h4-5,8-9,11-12,22H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t11-/m1/s1 | | Definition date: | 2017-06-30 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | [6-chloranyl-4-[(5-cyclopropyl-1~{H}-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3~{R})-3-methylpiperazin-1-yl]methanone |
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 | | BTV | | Name: | 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid | | Formula: | C20 H25 N5 O3 S | | SMILES: | c4c(Cn1cc(nn1)CCCCCC3C2NC(NC2CS3)=O)ccc(C(=O)O)c4 | | InChi: | InChI=1S/C20H25N5O3S/c26-19(27)14-8-6-13(7-9-14)10-25-11-15(23-24-25)4-2-1-3-5-17-18-16(12-29-17)21-20(28)22-18/h6-9,11,16-18H,1-5,10,12H2,(H,26,27)(H2,21,22,28)/t16-,17-,18-/m0/s1 | | Definition date: | 2017-08-24 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | 4-[(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)methyl]benzoic acid |
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 | | BUE | | Name: | NerylNeryl pyrophosphate | | Formula: | C20 H36 O7 P2 | | SMILES: | CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=O | | InChi: | InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23) | | Definition date: | 2017-10-13 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | phosphono 3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl hydrogen phosphate |
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 | | BVY | | Name: | (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one | | Formula: | C19 H24 F N5 O S | | SMILES: | C2(NC1CSC(C1N2)CCCCCc4cn(Cc3cccc(c3)F)nn4)=O | | InChi: | InChI=1S/C19H24FN5OS/c20-14-6-4-5-13(9-14)10-25-11-15(23-24-25)7-2-1-3-8-17-18-16(12-27-17)21-19(26)22-18/h4-6,9,11,16-18H,1-3,7-8,10,12H2,(H2,21,22,26)/t16-,17-,18-/m0/s1 | | Definition date: | 2017-08-28 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | (3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one |
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 | | BW4 | | Name: | methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate | | Formula: | C29 H37 Cl N6 O5 | | SMILES: | c1(nc(c(c(n1)c2c(C)onc2C)C)N4CC3(CCN(C(OC)=O)CC3)C4)c5c(ccc(c5)OCC(O)CNC)Cl | | InChi: | InChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)36-15-29(16-36)8-10-35(11-9-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m1/s1 | | Definition date: | 2017-08-28 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate |
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 | | BW7 | | Name: | (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol | | Formula: | C22 H29 N5 O3 | | SMILES: | C1COCCN1c2cc(nc3c2cnn3C(C)C)c4cccc(c4)OCC(O)CN | | InChi: | InChI=1S/C22H29N5O3/c1-15(2)27-22-19(13-24-27)21(26-6-8-29-9-7-26)11-20(25-22)16-4-3-5-18(10-16)30-14-17(28)12-23/h3-5,10-11,13,15,17,28H,6-9,12,14,23H2,1-2H3/t17-/m1/s1 | | Definition date: | 2017-08-28 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | (2R)-1-amino-3-{3-[4-(morpholin-4-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl]phenoxy}propan-2-ol |
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 | | BXV | | Name: | 4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid | | Formula: | C21 H21 F3 N2 O5 | | SMILES: | FC(F)(F)Oc1ccc(cc1)NC(NC2CCC(CC2)Oc3ccc(cc3)C(O)=O)=O | | InChi: | InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17- | | Definition date: | 2017-09-04 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | 4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid |
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 | | 4IA | | Name: | 4-propan-2-ylbenzoic acid | | Formula: | C10 H12 O2 | | SMILES: | CC(C)c1ccc(cc1)C(O)=O | | InChi: | InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12) | | Definition date: | 2016-06-08 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | 4-propan-2-ylbenzoic acid |
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 | | AYK | | Name: | (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide | | Formula: | C26 H41 N O3 | | SMILES: | CC(C)NC(=O)C[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | | InChi: | InChI=1S/C26H41NO3/c1-17(2)27-24(29)16-26(5,30)23-13-12-22-19(7-6-14-25(22,23)4)9-10-20-15-21(28)11-8-18(20)3/h9-10,17,21-23,28,30H,3,6-8,11-16H2,1-2,4-5H3,(H,27,29)/b19-9+,20-10-/t21-,22-,23-,25-,26-/m0/s1 | | Definition date: | 2017-08-31 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | (3~{S})-3-[(1~{S},3~{a}~{S},4~{E},7~{a}~{S})-7~{a}-methyl-4-[(2~{Z})-2-[(5~{S})-2-methylidene-5-oxidanyl-cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-3-oxidanyl-~{N}-propan-2-yl-butanamide |
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 | | AYT | | Name: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol | | Formula: | C27 H44 O2 | | SMILES: | CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | | InChi: | InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1 | | Definition date: | 2017-08-31 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
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 | | B0B | | Name: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol | | Formula: | C27 H42 O2 | | SMILES: | CC(C)=CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C | | InChi: | InChI=1S/C27H42O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h8,11-12,23-25,28-29H,3,6-7,9-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1 | | Definition date: | 2017-08-31 | | Last modified: | 2018-02-02 | | Release date: | 2018-02-07 | | Identifier: | (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-hept-5-en-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol |
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 | | 9NB | | Name: | ~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide | | Formula: | C10 H11 N O2 S | | SMILES: | CC(=O)c1ccc(NC(=O)CS)cc1 | | InChi: | InChI=1S/C10H11NO2S/c1-7(12)8-2-4-9(5-3-8)11-10(13)6-14/h2-5,14H,6H2,1H3,(H,11,13) | | Definition date: | 2017-06-09 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | ~{N}-(4-ethanoylphenyl)-2-sulfanyl-ethanamide |
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 | | 9CY | | Name: | N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide | | Formula: | C21 H20 N2 O2 | | SMILES: | n3ccc(c1ccc(cc1)C(=O)NC(Cc2ccccc2)CO)cc3 | | InChi: | InChI=1S/C21H20N2O2/c24-15-20(14-16-4-2-1-3-5-16)23-21(25)19-8-6-17(7-9-19)18-10-12-22-13-11-18/h1-13,20,24H,14-15H2,(H,23,25)/t20-/m0/s1 | | Definition date: | 2017-04-20 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-(pyridin-4-yl)benzamide |
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 | | 9D4 | | Name: | N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine | | Formula: | C19 H14 F N3 S | | SMILES: | n3c2ccc(c1ccncc1)cc2sc3NCc4cccc(F)c4 | | InChi: | InChI=1S/C19H14FN3S/c20-16-3-1-2-13(10-16)12-22-19-23-17-5-4-15(11-18(17)24-19)14-6-8-21-9-7-14/h1-11H,12H2,(H,22,23) | | Definition date: | 2017-04-20 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | N-[(3-fluorophenyl)methyl]-6-(pyridin-4-yl)-1,3-benzothiazol-2-amine |
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 | | C8J | | Name: | (2~{R})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid | | Formula: | C24 H32 N8 O6 | | SMILES: | c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=O)CCc4cccc(C(N)=O)c4)N | | InChi: | InChI=1S/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16-,18-,19-,23-/m1/s1 | | Definition date: | 2017-09-19 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | (2R)-2-amino-5-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}[2-(3-carbamoylphenyl)ethyl]amino)pentanoic acid (non-preferred name) |
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 | | CZG | | Name: | 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide | | Formula: | C21 H16 N4 O4 S | | SMILES: | c4(ccc3nc(SCC(Nc1ccc(cc1)Oc2ccccc2)=O)nc3c4)[N+]([O-])=O | | InChi: | InChI=1S/C21H16N4O4S/c26-20(13-30-21-23-18-11-8-15(25(27)28)12-19(18)24-21)22-14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-12H,13H2,(H,22,26)(H,23,24) | | Definition date: | 2017-10-06 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide |
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 | | 8NU | | Name: | 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one | | Formula: | C23 H27 F N4 O2 | | SMILES: | CC=1N=C5CCCCN5C(C=1CCN2CCC(CC2)c4c3c(cc(cc3)F)on4)=O | | InChi: | InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 | | Definition date: | 2017-08-17 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one |
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 | | BQD | | Name: | (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide | | Formula: | C18 H19 Br N2 O3 | | SMILES: | C3C(C(C(=O)Nc2cc1ccc(cc1cc2)Br)N(C(CC)=O)C3)O | | InChi: | InChI=1S/C18H19BrN2O3/c1-2-16(23)21-8-7-15(22)17(21)18(24)20-14-6-4-11-9-13(19)5-3-12(11)10-14/h3-6,9-10,15,17,22H,2,7-8H2,1H3,(H,20,24)/t15-,17+/m1/s1 | | Definition date: | 2017-08-23 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide |
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 | | BVV | | Name: | amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium | | Formula: | C21 H21 N7 O | | SMILES: | c1cc(ccc1/C(N)=[NH2+])COc2nc3c(cc2)nc(n3)c4ccc(cc4)C(=[NH2+])N | | InChi: | InChI=1S/C21H19N7O/c22-18(23)13-3-1-12(2-4-13)11-29-17-10-9-16-21(27-17)28-20(26-16)15-7-5-14(6-8-15)19(24)25/h1-10H,11H2,(H3,22,23)(H3,24,25)(H,26,27,28)/p+2 | | Definition date: | 2017-08-28 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | amino(4-{[(2-{4-[amino(iminio)methyl]phenyl}-3H-imidazo[4,5-b]pyridin-5-yl)oxy]methyl}phenyl)methaniminium |
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 | | DKH | | Name: | 3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[4-methyl-3-(methylsulfonyl-$l^{2}-azanyl)cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide | | Formula: | C76 H105 N18 O27 S2 | | SMILES: | [C][C]([C])c1ccc(cc1[N][S]([C])(=O)=O)c2cc([N]C(=O)CNC(=O)C(CN)NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CN)C(=O)NCCC(=O)Nc3cc(nn4c(C)nnc34)c5ccc(C)c(N[S](C)(=O)=O)c5)c6nnc([C])n6n2 | | InChi: | InChI=1S/C78H124N18O27S2/c1-56(2)62-11-10-61(49-66(62)94-125(7,105)106)65-51-68(76-90-88-59(5)96(76)92-65)84-73(99)54-82-78(102)70(53-80)86-74(100)55-123-47-46-122-45-44-121-43-42-120-41-40-119-39-38-118-37-36-117-35-34-116-33-32-115-31-30-114-29-28-113-27-26-112-25-24-111-23-22-110-21-20-109-19-18-108-17-16-107-15-13-72(98)85-69(52-79)77(101)81-14-12-71(97)83-67-50-64(91-95-58(4)87-89-75(67)95)60-9-8-57(3)63(48-60)93-124(6,103)104/h8-11,48-51,56,69-70,93-94H,12-47,52-55,79-80H2,1-7H3,(H,81,101)(H,82,102)(H,83,97)(H,84,99)(H,85,98)(H,86,100) | | Definition date: | 2018-01-22 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | 3-azanyl-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-azanyl-1-[[2-[[3-methyl-6-[3-(methylsulfonyl-$l^{2}-azanyl)-4-propan-2-yl-cyclohexa-1,3,5-trien-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]-$l^{2}-azanyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-~{N}-[3-[[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]-3-oxidanylidene-propyl]propanamide |
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 | | ECM | | Name: | 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid | | Formula: | C39 H39 Cl2 N5 O4 | | SMILES: | C(CCc1c5c(n4c1C(N(c2cccc3c2n(C)cc3C(O)=O)CCC4)=O)c(c(cc5)Cl)c6c(n(C)nc6C)C)Oc7cc(c(c(C)c7)Cl)C | | InChi: | InChI=1S/C39H39Cl2N5O4/c1-21-18-25(19-22(2)34(21)41)50-17-8-11-26-28-13-14-30(40)33(32-23(3)42-44(6)24(32)4)36(28)46-16-9-15-45(38(47)37(26)46)31-12-7-10-27-29(39(48)49)20-43(5)35(27)31/h7,10,12-14,18-20H,8-9,11,15-17H2,1-6H3,(H,48,49) | | Definition date: | 2018-01-02 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | 7-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-3-carboxylic acid |
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 | | ECY | | Name: | 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid | | Formula: | C37 H39 Cl N4 O4 | | SMILES: | Cc1cc(cc(C)c1Cl)OCCCc3c2C(N(CCCn2c4c(cccc34)c5c(C)nn(C)c5C)Cc6cccc(c6)C(O)=O)=O | | InChi: | InChI=1S/C37H39ClN4O4/c1-22-18-28(19-23(2)33(22)38)46-17-8-14-30-29-12-7-13-31(32-24(3)39-40(5)25(32)4)34(29)42-16-9-15-41(36(43)35(30)42)21-26-10-6-11-27(20-26)37(44)45/h6-7,10-13,18-20H,8-9,14-17,21H2,1-5H3,(H,44,45) | | Definition date: | 2018-01-02 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid |
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 | | EGY | | Name: | (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium | | Formula: | C33 H67 N O8 P | | SMILES: | OP(=O)(OCC[N+](C)(C)C)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC | | InChi: | InChI=1S/C33H66NO8P/c1-6-8-10-12-14-16-17-18-20-22-24-26-33(36)42-31(30-41-43(37,38)40-28-27-34(3,4)5)29-39-32(35)25-23-21-19-15-13-11-9-7-2/h31H,6-30H2,1-5H3/p+1/t31-/m1/s1 | | Definition date: | 2018-01-10 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | (4R,7R)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(undecanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphadocosan-1-aminium |
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 | | FF8 | | Name: | (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid | | Formula: | C22 H26 F N O4 | | SMILES: | c1(c(ccc(c1)C(C(O)=O)C)c2cc(ccc2)OC(=O)NCCCCCC)F | | InChi: | InChI=1S/C22H26FNO4/c1-3-4-5-6-12-24-22(27)28-18-9-7-8-17(13-18)19-11-10-16(14-20(19)23)15(2)21(25)26/h7-11,13-15H,3-6,12H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1 | | Definition date: | 2017-06-17 | | Last modified: | 2018-01-26 | | Release date: | 2018-01-31 | | Identifier: | (2S)-2-{2-fluoro-3'-[(hexylcarbamoyl)oxy][1,1'-biphenyl]-4-yl}propanoic acid |
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