 | | BZJ | | Name: | 3-hydroxynaphthalene-2-carboxylic acid | | Formula: | C11 H8 O3 | | SMILES: | C(c1c(cc2c(c1)cccc2)O)(O)=O | | InChi: | InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14) | | Definition date: | 2017-09-06 | | Last modified: | 2018-09-07 | | Release date: | 2018-09-12 | | Identifier: | 3-hydroxynaphthalene-2-carboxylic acid |
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 | | C0D | | Name: | (2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide | | Formula: | C14 H28 N2 O3 | | SMILES: | CC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C | | InChi: | InChI=1S/C14H28N2O3/c1-5-6-7-9-15-11(17)8-10-16-13(19)12(18)14(2,3)4/h12,18H,5-10H2,1-4H3,(H,15,17)(H,16,19)/t12-/m0/s1 | | Definition date: | 2017-09-06 | | Last modified: | 2018-09-07 | | Release date: | 2018-09-12 | | Identifier: | (2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide |
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 | | C0G | | Name: | (2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide | | Formula: | C17 H24 N2 O5 | | SMILES: | CC(C(O)C(=O)NCCC(=O)NCc2cc1OCOc1cc2)(C)C | | InChi: | InChI=1S/C17H24N2O5/c1-17(2,3)15(21)16(22)18-7-6-14(20)19-9-11-4-5-12-13(8-11)24-10-23-12/h4-5,8,15,21H,6-7,9-10H2,1-3H3,(H,18,22)(H,19,20)/t15-/m0/s1 | | Definition date: | 2017-09-06 | | Last modified: | 2018-09-07 | | Release date: | 2018-09-12 | | Identifier: | (2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide |
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 | | C0J | | Name: | 2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile | | Formula: | C14 H12 F N3 | | SMILES: | c2(C#N)c(NCCc1ccccn1)cccc2F | | InChi: | InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2 | | Definition date: | 2017-09-06 | | Last modified: | 2018-09-07 | | Release date: | 2018-09-12 | | Identifier: | 2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile |
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 | | C5V | | Name: | (1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide | | Formula: | C24 H19 N3 O3 | | SMILES: | C(c3ccc(NC(C1CC1c2cnccc2)=O)cc3)N4C(c5c(C4=O)cccc5)=O | | InChi: | InChI=1S/C24H19N3O3/c28-22(21-12-20(21)16-4-3-11-25-13-16)26-17-9-7-15(8-10-17)14-27-23(29)18-5-1-2-6-19(18)24(27)30/h1-11,13,20-21H,12,14H2,(H,26,28)/t20-,21+/m1/s1 | | Definition date: | 2017-09-13 | | Last modified: | 2018-09-07 | | Release date: | 2018-09-12 | | Identifier: | (1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide |
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 | | E3N | | Name: | 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea | | Formula: | C21 H30 F3 N3 O5 S | | SMILES: | CC(C)[S](=O)(=O)N1CCC2(CC1)C[CH](CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3 | | InChi: | InChI=1S/C21H30F3N3O5S/c1-15(2)33(29,30)27-10-8-20(9-11-27)13-17(7-12-31-20)26-19(28)25-14-16-3-5-18(6-4-16)32-21(22,23)24/h3-6,15,17H,7-14H2,1-2H3,(H2,25,26,28)/t17-/m0/s1 | | Definition date: | 2018-02-16 | | Last modified: | 2018-09-07 | | Release date: | 2018-09-12 | | Identifier: | 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea |
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 | | GA7 | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name) | | Formula: | C20 H32 N5 O13 P | | SMILES: | O=P(O)(OC(CC1C(C(O)C(O)C(C(O)CO)O1)O)C)OCC2C(O)C(O)C(O2)n3cnc4c3ncnc4N | | InChi: | InChI=1S/C20H32N5O13P/c1-7(2-9-12(28)14(30)15(31)17(36-9)8(27)3-26)38-39(33,34)35-4-10-13(29)16(32)20(37-10)25-6-24-11-18(21)22-5-23-19(11)25/h5-10,12-17,20,26-32H,2-4H2,1H3,(H,33,34)(H2,21,22,23)/t7-,8+,9+,10-,12-,13-,14-,15+,16-,17-,20-/m1/s1 | | Definition date: | 2018-05-17 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name) |
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 | | FV9 | | Name: | {[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) | | Formula: | C20 H17 F N4 O7 P2 S | | SMILES: | OP(O)(=O)C(P(O)(O)=O)Nc2c1c(scc1)nc(n2)c3cc(ccc3)NC(c4ccc(F)cc4)=O | | InChi: | InChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32) | | Definition date: | 2018-01-16 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | {[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) |
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 | | FZM | | Name: | 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole | | Formula: | C12 H12 N2 | | SMILES: | c1cccc(c1)c2nc3n(c2)CCC3 | | InChi: | InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-14-8-4-7-12(14)13-11/h1-3,5-6,9H,4,7-8H2 | | Definition date: | 2018-05-01 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole |
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 | | G1Y | | Name: | N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide | | Formula: | C20 H19 N3 O | | SMILES: | O=C(NCc1cccc(c1)c3cn2c(CCC2)n3)c4ccccc4 | | InChi: | InChI=1S/C20H19N3O/c24-20(16-7-2-1-3-8-16)21-13-15-6-4-9-17(12-15)18-14-23-11-5-10-19(23)22-18/h1-4,6-9,12,14H,5,10-11,13H2,(H,21,24) | | Definition date: | 2018-05-02 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide |
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 | | G2J | | Name: | N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide | | Formula: | C25 H27 N3 O2 | | SMILES: | O=C(N(CC1CC1)Cc4cccc(c3cn2CCCc2n3)c4)c5cccc(c5)OC | | InChi: | InChI=1S/C25H27N3O2/c1-30-22-8-3-7-21(14-22)25(29)28(15-18-10-11-18)16-19-5-2-6-20(13-19)23-17-27-12-4-9-24(27)26-23/h2-3,5-8,13-14,17-18H,4,9-12,15-16H2,1H3 | | Definition date: | 2018-05-02 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide |
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 | | J9D | | Name: | 4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile | | Formula: | C16 H15 N7 O | | SMILES: | c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N | | InChi: | InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22) | | Definition date: | 2018-08-24 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile |
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 | | 8SF | | Name: | 1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole | | Formula: | C10 H12 N4 S | | SMILES: | CC(C)Sc1nnnn1c2ccccc2 | | InChi: | InChI=1S/C10H12N4S/c1-8(2)15-10-11-12-13-14(10)9-6-4-3-5-7-9/h3-8H,1-2H3 | | Definition date: | 2017-09-09 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole |
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 | | 8SL | | Name: | 3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole | | Formula: | C21 H25 N3 O S | | SMILES: | COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1 | | InChi: | InChI=1S/C21H25N3OS/c1-16(2)13-20-22-23-21(24(20)14-17-7-5-4-6-8-17)26-15-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3 | | Definition date: | 2017-09-09 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole |
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 | | GJA | | Name: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide | | Formula: | C25 H24 N4 O4 | | SMILES: | c1(nc(ccc1C(N)=O)N2CC(NC([C@H]=C)=O)CC2)Oc4ccc(Oc3ccccc3)cc4 | | InChi: | InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1 | | Definition date: | 2018-05-23 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide |
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 | | F7J | | Name: | 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide | | Formula: | C29 H32 N4 O2 | | SMILES: | N(C(c1cccc(c1)C#N)=O)c5ccc2c(c(cn2C)C4CCN(C(C3CCCC3)=O)CC4)c5C | | InChi: | InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34) | | Definition date: | 2018-03-08 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide |
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 | | F7M | | Name: | 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide | | Formula: | C28 H31 N5 O2 | | SMILES: | c1n(c4c(c1C3CCN(C(C2CCCCC2)=O)CC3)cc(cc4)NC(=O)c5cc(ccn5)C#N)C | | InChi: | InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34) | | Definition date: | 2018-03-08 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide |
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 | | EM8 | | Name: | (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid | | Formula: | C20 H17 F3 N2 O4 | | SMILES: | C[CH](CC(O)=O)c1cccc(c1)n2c(cc3ccc(OC(F)(F)F)cc23)C(N)=O | | InChi: | InChI=1S/C20H17F3N2O4/c1-11(7-18(26)27)12-3-2-4-14(8-12)25-16-10-15(29-20(21,22)23)6-5-13(16)9-17(25)19(24)28/h2-6,8-11H,7H2,1H3,(H2,24,28)(H,26,27)/t11-/m1/s1 | | Definition date: | 2018-03-29 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | (3~{R})-3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]butanoic acid |
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 | | ENG | | Name: | (2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid | | Formula: | C10 H7 Br O5 | | SMILES: | c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Br | | InChi: | InChI=1S/C10H7BrO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4- | | Definition date: | 2018-01-23 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | (2Z)-4-(2-bromo-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid |
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 | | ENY | | Name: | (2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid | | Formula: | C15 H12 O5 | | SMILES: | c1(C(/C=C(/C(O)=O)O)=O)ccc2cc(ccc2c1)OC | | InChi: | InChI=1S/C15H12O5/c1-20-12-5-4-9-6-11(3-2-10(9)7-12)13(16)8-14(17)15(18)19/h2-8,17H,1H3,(H,18,19)/b14-8- | | Definition date: | 2018-01-23 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | (2Z)-2-hydroxy-4-(6-methoxynaphthalen-2-yl)-4-oxobut-2-enoic acid |
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 | | EQ2 | | Name: | 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid | | Formula: | C14 H10 N2 O3 | | SMILES: | CC(=O)c1nc(cc2c1[nH]c3ccccc23)C(O)=O | | InChi: | InChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19) | | Definition date: | 2018-04-07 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 1-ethanoyl-9~{H}-pyrido[3,4-b]indole-3-carboxylic acid |
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 | | EQA | | Name: | (2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid | | Formula: | C10 H7 F O4 | | SMILES: | c1cccc(c1C([C@H]=C(C(O)=O)O)=O)F | | InChi: | InChI=1S/C10H7FO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-5,13H,(H,14,15)/b9-5- | | Definition date: | 2018-01-26 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | (2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid |
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 | | EQJ | | Name: | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine | | Formula: | C14 H22 N5 O7 P | | SMILES: | Cc1ncc(COP(O)(=O)O)c(C=NC(CCCNC(N)=N)C(=O)O)c1O | | InChi: | InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m0/s1 | | Definition date: | 2018-01-28 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | (E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-arginine |
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 | | EWS | | Name: | (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium | | Formula: | C21 H22 Br Cl N3 O | | SMILES: | C3(NC(=O)c1c2cc(ccc2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl | | InChi: | InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1 | | Definition date: | 2018-02-07 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium |
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 | | GXD | | Name: | 4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid | | Formula: | C10 H6 Cl2 O4 | | SMILES: | c1(cccc(Cl)c1C(CC(C(O)=O)=O)=O)Cl | | InChi: | InChI=1S/C10H6Cl2O4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16) | | Definition date: | 2018-06-01 | | Last modified: | 2018-08-31 | | Release date: | 2018-09-05 | | Identifier: | 4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid |
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