 | | 3JX | | Name: | 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid | | Formula: | C33 H29 N3 O5 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2)n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C | | InChi: | InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m0/s1 | | Definition date: | 2014-08-28 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid |
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 | | 3K2 | | Name: | 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid | | Formula: | C33 H29 N3 O5 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C(NC(=O)c2cc3c(cc2)n(c(c3C)C)Cc5ccc(c4ccccc4C(=O)O)cc5)C | | InChi: | InChI=1S/C33H29N3O5/c1-20-22(3)35(19-23-8-10-25(11-9-23)28-6-4-5-7-29(28)33(38)39)31-17-14-26(18-30(20)31)32(37)34-21(2)24-12-15-27(16-13-24)36(40)41/h4-18,21H,19H2,1-3H3,(H,34,37)(H,38,39)/t21-/m1/s1 | | Definition date: | 2014-08-28 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid |
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 | | 43O | | Name: | N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide | | Formula: | C14 H18 N2 O3 | | SMILES: | O=C(NCCc2c1cc(O)ccc1nc2C)COC | | InChi: | InChI=1S/C14H18N2O3/c1-9-11(5-6-15-14(18)8-19-2)12-7-10(17)3-4-13(12)16-9/h3-4,7,16-17H,5-6,8H2,1-2H3,(H,15,18) | | Definition date: | 2015-01-29 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | N-[2-(5-hydroxy-2-methyl-1H-indol-3-yl)ethyl]-2-methoxyacetamide |
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 | | 4T3 | | Name: | 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine | | Formula: | C17 H21 N7 S | | SMILES: | c23c(nc(N1CCC(CC1)N)nc2ccs3)Nc5cc(C4CC4)nn5 | | InChi: | InChI=1S/C17H21N7S/c18-11-3-6-24(7-4-11)17-19-12-5-8-25-15(12)16(21-17)20-14-9-13(22-23-14)10-1-2-10/h5,8-11H,1-4,6-7,18H2,(H2,19,20,21,22,23) | | Definition date: | 2015-05-21 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2-(4-aminopiperidin-1-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine |
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 | | 4T5 | | Name: | N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine | | Formula: | C17 H25 N7 | | SMILES: | n2c(NCC1CCC(N)CC1)nccc2Nc3cc(nn3)C4CC4 | | InChi: | InChI=1S/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13- | | Definition date: | 2015-05-21 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | N~2~-[(trans-4-aminocyclohexyl)methyl]-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine |
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 | | 4T6 | | Name: | N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine | | Formula: | C18 H17 Cl N8 | | SMILES: | c21ncnc1ccc(c2Cl)CNc3nccc(n3)Nc5cc(C4CC4)nn5 | | InChi: | InChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27) | | Definition date: | 2015-05-21 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine |
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 | | 4VR | | Name: | 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | | Formula: | C15 H16 Br N5 O | | SMILES: | CCCC3=CC(=O)n2nc(NCc1ccc(cc1)Br)nc2N3 | | InChi: | InChI=1S/C15H16BrN5O/c1-2-3-12-8-13(22)21-15(18-12)19-14(20-21)17-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H2,17,18,19,20) | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2-[(4-bromobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
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 | | 4VS | | Name: | 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C10 H10 N4 O | | SMILES: | N#Cc1c2n(nc1C)C(=O)C=C(N2)CC | | InChi: | InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3 | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4VT | | Name: | 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C14 H10 N4 O | | SMILES: | O=C2C=C(Cc1ccccc1)Nc3n2ncc3C#N | | InChi: | InChI=1S/C14H10N4O/c15-8-11-9-16-18-13(19)7-12(17-14(11)18)6-10-4-2-1-3-5-10/h1-5,7,9,17H,6H2 | | Definition date: | 2015-06-08 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 5-benzyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4W4 | | Name: | 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C18 H17 Cl F N5 O | | SMILES: | CCCCC3=CC(=O)n2nc(NCc1ccc(cc1F)Cl)c(c2N3)C#N | | InChi: | InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24) | | Definition date: | 2015-06-09 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4W6 | | Name: | 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile | | Formula: | C16 H19 N5 O2 | | SMILES: | CCCC3=CC(=O)n2nc(CC(=O)N1CCCC1)c(c2N3)C#N | | InChi: | InChI=1S/C16H19N5O2/c1-2-5-11-8-15(23)21-16(18-11)12(10-17)13(19-21)9-14(22)20-6-3-4-7-20/h8,18H,2-7,9H2,1H3 | | Definition date: | 2015-06-09 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 7-oxo-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-propyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | | 4Y8 | | Name: | 1-hydroxypropan-2-one | | Formula: | C3 H6 O2 | | SMILES: | O=C(C)CO | | InChi: | InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 | | Definition date: | 2015-03-05 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 1-hydroxypropan-2-one |
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 | | BNJ | | Name: | N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide | | Formula: | C14 H16 N2 O3 S2 | | SMILES: | O=C3SC=C(c1cc(ccc1)S(=O)(=O)NC2CCCC2)N3 | | InChi: | InChI=1S/C14H16N2O3S2/c17-14-15-13(9-20-14)10-4-3-7-12(8-10)21(18,19)16-11-5-1-2-6-11/h3-4,7-9,11,16H,1-2,5-6H2,(H,15,17) | | Definition date: | 2014-07-14 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | N-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide |
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 | | BNK | | Name: | 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide | | Formula: | C14 H15 Cl N2 O3 S2 | | SMILES: | O=C3SC=C(c1cc(c(Cl)cc1)S(=O)(=O)NC2CCCC2)N3 | | InChi: | InChI=1S/C14H15ClN2O3S2/c15-11-6-5-9(12-8-21-14(18)16-12)7-13(11)22(19,20)17-10-3-1-2-4-10/h5-8,10,17H,1-4H2,(H,16,18) | | Definition date: | 2014-07-14 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide |
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 | | BNM | | Name: | N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide | | Formula: | C18 H21 N3 O4 S2 | | SMILES: | O=C4SC=C(c2cc(cc(NC(=O)C1CC1)c2)S(=O)(=O)NC3CCCC3)N4 | | InChi: | InChI=1S/C18H21N3O4S2/c22-17(11-5-6-11)19-14-7-12(16-10-26-18(23)20-16)8-15(9-14)27(24,25)21-13-3-1-2-4-13/h7-11,13,21H,1-6H2,(H,19,22)(H,20,23) | | Definition date: | 2014-07-15 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide |
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 | | 4L6 | | Name: | 4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide | | Formula: | C17 H14 N6 O | | SMILES: | Cc2cc1cnnc1cc2c3cccc4c3nnc(c4N)C(N)=O | | InChi: | InChI=1S/C17H14N6O/c1-8-5-9-7-20-21-13(9)6-12(8)10-3-2-4-11-14(18)16(17(19)24)23-22-15(10)11/h2-7H,1H3,(H2,18,22)(H2,19,24)(H,20,21) | | Definition date: | 2015-04-07 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide |
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 | | 4LD | | Name: | 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole | | Formula: | C24 H23 N5 O2 | | SMILES: | COc4cc2c1c(nccc1nc2cc4c3c(C)onc3C)c5c(nnc5C6CC6)C | | InChi: | InChI=1S/C24H23N5O2/c1-11-21(23(28-27-11)14-5-6-14)24-22-15-10-19(30-4)16(20-12(2)29-31-13(20)3)9-18(15)26-17(22)7-8-25-24/h7-10,14,26H,5-6H2,1-4H3,(H,27,28) | | Definition date: | 2015-04-10 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole |
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 | | 4LX | | Name: | N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide | | Formula: | C50 H99 N O8 S | | SMILES: | C(C(C(O)C(CCCCCCCCCCCCCC)O)NC(=S)CCCCCCCCCCCCCCCCCCCCCCCCC)OC1OC(CO)C(O)C(C1O)O | | InChi: | InChI=1S/C50H99NO8S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(60)51-42(41-58-50-49(57)48(56)47(55)44(40-52)59-50)46(54)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-57H,3-41H2,1-2H3,(H,51,60)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1 | | Definition date: | 2015-04-14 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]hexacosanethioamide |
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 | | 4NK | | Name: | (1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium | | Formula: | C17 H29 N5 O8 S | | SMILES: | OC(C(CCC(=O)NC(C(O)=O)CS(=O)c1ncc(n1)CC(C(=O)O)[N+](C)(C)C)[NH3+])=O | | InChi: | InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p+2/t10-,11-,12-,31-/m0/s1 | | Definition date: | 2015-04-21 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | (1S)-1-carboxy-4-({(1R)-1-carboxy-2-[(S)-{4-[(2S)-2-carboxy-2-(trimethylammonio)ethyl]-1H-imidazol-2-yl}sulfinyl]ethyl}amino)-4-oxobutan-1-aminium |
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 | | 4RU | | Name: | 4-aminocinnoline-3-carboxamide | | Formula: | C9 H8 N4 O | | SMILES: | NC(c2nnc1ccccc1c2N)=O | | InChi: | InChI=1S/C9H8N4O/c10-7-5-3-1-2-4-6(5)12-13-8(7)9(11)14/h1-4H,(H2,10,12)(H2,11,14) | | Definition date: | 2015-05-15 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4-aminocinnoline-3-carboxamide |
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 | | 4RV | | Name: | 4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide | | Formula: | C15 H13 N5 O | | SMILES: | c3ncc(c2c1c(c(N)c(C(=O)N)nn1)ccc2)c(C)c3 | | InChi: | InChI=1S/C15H13N5O/c1-8-5-6-18-7-11(8)9-3-2-4-10-12(16)14(15(17)21)20-19-13(9)10/h2-7H,1H3,(H2,16,19)(H2,17,21) | | Definition date: | 2015-05-15 | | Last modified: | 2015-06-26 | | Release date: | 2015-07-01 | | Identifier: | 4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide |
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 | | TI4 | | Name: | (2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane | | Formula: | C14 H18 N2 | | SMILES: | c1cc(cnc1)C2N3CC4CC2CC(C3)C4 | | InChi: | InChI=1S/C14H18N2/c1-2-12(7-15-3-1)14-13-5-10-4-11(6-13)9-16(14)8-10/h1-3,7,10-11,13-14H,4-6,8-9H2/t10-,11+,13-,14-/m0/s1 | | Definition date: | 2015-06-01 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | (2R,3S,5R,7S)-2-(pyridin-3-yl)-1-azatricyclo[3.3.1.1~3,7~]decane |
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 | | UGT | | Name: | N-[3-[[(3R)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboximidamide | | Formula: | C16 H19 N3 O S | | SMILES: | NC(=Nc1cccc(CO[CH]2CCNC2)c1)c3sccc3 | | InChi: | InChI=1S/C16H19N3OS/c17-16(15-5-2-8-21-15)19-13-4-1-3-12(9-13)11-20-14-6-7-18-10-14/h1-5,8-9,14,18H,6-7,10-11H2,(H2,17,19)/t14-/m1/s1 | | Definition date: | 2015-03-22 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | N'-[3-[[(3R)-pyrrolidin-3-yl]oxymethyl]phenyl]thiophene-2-carboximidamide |
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 | | UL4 | | Name: | 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid | | Formula: | C18 H17 N O5 | | SMILES: | O=C(O)c1cccc(c1)C(=O)Nc2cc(ccc2OCC)C(=O)C | | InChi: | InChI=1S/C18H17NO5/c1-3-24-16-8-7-12(11(2)20)10-15(16)19-17(21)13-5-4-6-14(9-13)18(22)23/h4-10H,3H2,1-2H3,(H,19,21)(H,22,23) | | Definition date: | 2014-06-12 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]benzoic acid |
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 | | 39L | | Name: | [1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid) | | Formula: | C9 H11 F N2 O6 P2 | | SMILES: | O=P(O)(O)C(F)(P(=O)(O)O)Cc1cnc2ccccn12 | | InChi: | InChI=1S/C9H11FN2O6P2/c10-9(19(13,14)15,20(16,17)18)5-7-6-11-8-3-1-2-4-12(7)8/h1-4,6H,5H2,(H2,13,14,15)(H2,16,17,18) | | Definition date: | 2014-07-10 | | Last modified: | 2015-06-19 | | Release date: | 2015-06-24 | | Identifier: | [1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid) |
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