 | | J53 | | Name: | (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid | | Formula: | C33 H43 N O4 | | SMILES: | O=C(O)C(CC)Cc1cc(c(OCCCC)cc1)CNC(=O)c2ccc(cc2)C35CC4CC(CC(C3)C4)C5 | | InChi: | InChI=1S/C33H43NO4/c1-3-5-12-38-30-11-6-22(16-26(4-2)32(36)37)17-28(30)21-34-31(35)27-7-9-29(10-8-27)33-18-23-13-24(19-33)15-25(14-23)20-33/h6-11,17,23-26H,3-5,12-16,18-21H2,1-2H3,(H,34,35)(H,36,37)/t23-,24+,25-,26-,33-/m0/s1 | | Definition date: | 2012-07-24 | | Last modified: | 2012-08-24 | | Release date: | 2012-08-24 | | Identifier: | (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid |
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 | | NHI | | Name: | 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid | | Formula: | C18 H14 N4 O4 | | SMILES: | O=C(O)c1ccc(cc1)Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3 | | InChi: | InChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22) | | Definition date: | 2012-01-24 | | Last modified: | 2012-08-17 | | Identifier: | 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid |
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 | | NHJ | | Name: | 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide | | Formula: | C18 H14 F3 N5 O | | SMILES: | FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3 | | InChi: | InChI=1S/C18H14F3N5O/c19-18(20,21)12-2-1-3-14(10-12)24-15-8-9-23-17(26-15)25-13-6-4-11(5-7-13)16(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26) | | Definition date: | 2012-01-25 | | Last modified: | 2012-08-17 | | Identifier: | 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide |
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 | | NHU | | Name: | 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide | | Formula: | C18 H16 N6 O2 | | SMILES: | O=C(N)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3 | | InChi: | InChI=1S/C18H16N6O2/c19-16(25)11-5-7-12(8-6-11)22-18-21-10-9-15(24-18)23-14-4-2-1-3-13(14)17(20)26/h1-10H,(H2,19,25)(H2,20,26)(H2,21,22,23,24) | | Definition date: | 2012-01-25 | | Last modified: | 2012-08-17 | | Identifier: | 2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide |
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 | | 07R | | Name: | 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea | | Formula: | C16 H14 N4 O2 S | | SMILES: | Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1 | | InChi: | InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22) | | Definition date: | 2011-10-03 | | Last modified: | 2012-08-17 | | Identifier: | 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea |
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 | | 0D1 | | Name: | 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol | | Formula: | C14 H10 Cl2 O2 | | SMILES: | Cl/C(Cl)=C(/c1ccc(O)cc1)c2ccc(O)cc2 | | InChi: | InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H | | Definition date: | 2011-12-13 | | Last modified: | 2012-08-17 | | Identifier: | 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol |
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 | | 0O7 | | Name: | 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide | | Formula: | C18 H17 N3 O2 S | | SMILES: | O=S2(=O)c1cnnc1c4c(N2C)ccc(c3ccc(cc3)CC)c4 | | InChi: | InChI=1S/C18H17N3O2S/c1-3-12-4-6-13(7-5-12)14-8-9-16-15(10-14)18-17(11-19-20-18)24(22,23)21(16)2/h4-11H,3H2,1-2H3,(H,19,20) | | Definition date: | 2012-03-29 | | Last modified: | 2012-08-17 | | Identifier: | 8-(4-ethylphenyl)-5-methyl-2,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide |
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 | | 0S0 | | Name: | 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide | | Formula: | C11 H10 N4 O4 S | | SMILES: | O=C2C(/N=N/c1ccc(cc1)S(=O)(=O)N)=CC=C(O)N2 | | InChi: | InChI=1S/C11H10N4O4S/c12-20(18,19)8-3-1-7(2-4-8)14-15-9-5-6-10(16)13-11(9)17/h1-6H,(H2,12,18,19)(H2,13,16,17)/b15-14+ | | Definition date: | 2012-05-14 | | Last modified: | 2012-08-17 | | Identifier: | 4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide |
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 | | 0V5 | | Name: | (2R)-2-(phosphonooxy)propanoic acid | | Formula: | C3 H7 O6 P | | SMILES: | O=P(OC(C(=O)O)C)(O)O | | InChi: | InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1 | | Definition date: | 2012-06-29 | | Last modified: | 2012-08-17 | | Identifier: | (2R)-2-(phosphonooxy)propanoic acid |
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 | | 2UP | | Name: | naphthalene-2-carboximidamide | | Formula: | C11 H10 N2 | | SMILES: | [N@H]=C(N)c2ccc1c(cccc1)c2 | | InChi: | InChI=1S/C11H10N2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H3,12,13) | | Definition date: | 2012-07-13 | | Last modified: | 2012-08-17 | | Identifier: | naphthalene-2-carboximidamide |
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 | | 0WR | | Name: | 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol | | Formula: | C28 H39 N9 O2 | | SMILES: | n3c(nc1c(nc(n1C)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)n5c6ccccc6nc5N(C)C | | InChi: | InChI=1S/C28H39N9O2/c1-28(2,38)19-10-12-35(13-11-19)18-22-30-23-24(34(22)5)31-26(32-25(23)36-14-16-39-17-15-36)37-21-9-7-6-8-20(21)29-27(37)33(3)4/h6-9,19,38H,10-18H2,1-5H3 | | Definition date: | 2012-07-31 | | Last modified: | 2012-08-17 | | Identifier: | 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol |
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 | | 17C | | Name: | 2,2'-iminodibenzoic acid | | Formula: | C14 H11 N O4 | | SMILES: | O=C(O)c2c(Nc1ccccc1C(=O)O)cccc2 | | InChi: | InChI=1S/C14H11NO4/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19) | | Definition date: | 2011-02-18 | | Last modified: | 2012-08-17 | | Identifier: | 2,2'-iminodibenzoic acid |
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 | | 17D | | Name: | 2-benzylbenzoic acid | | Formula: | C14 H12 O2 | | SMILES: | O=C(O)c1ccccc1Cc2ccccc2 | | InChi: | InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16) | | Definition date: | 2011-02-22 | | Last modified: | 2012-08-17 | | Identifier: | 2-benzylbenzoic acid |
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 | | LNH | | Name: | 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid | | Formula: | C23 H21 N7 O3 | | SMILES: | O=C(O)CCn5c1ccc(NC(=O)C)cc1c(c2nc4c(C#N)cnn4c(c2)NC3CC3)c5 | | InChi: | InChI=1S/C23H21N7O3/c1-13(31)26-16-4-5-20-17(8-16)18(12-29(20)7-6-22(32)33)19-9-21(27-15-2-3-15)30-23(28-19)14(10-24)11-25-30/h4-5,8-9,11-12,15,27H,2-3,6-7H2,1H3,(H,26,31)(H,32,33) | | Definition date: | 2011-10-12 | | Last modified: | 2012-08-17 | | Identifier: | 3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid |
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 | | 1HK | | Name: | 4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol | | Formula: | C19 H18 N2 O2 | | SMILES: | Oc1ccc(cc1OC)CCc2c4c(nn2)c3ccccc3C4 | | InChi: | InChI=1S/C19H18N2O2/c1-23-18-10-12(7-9-17(18)22)6-8-16-15-11-13-4-2-3-5-14(13)19(15)21-20-16/h2-5,7,9-10,22H,6,8,11H2,1H3,(H,20,21) | | Definition date: | 2012-07-05 | | Last modified: | 2012-08-17 | | Identifier: | 4-[2-(2,4-dihydroindeno[1,2-c]pyrazol-3-yl)ethyl]-2-methoxyphenol |
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 | | 1U2 | | Name: | 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide | | Formula: | C18 H16 N4 O | | SMILES: | O=C(Nc1ccccc1)Nc3cc2ccc(C(=[N@H])N)cc2cc3 | | InChi: | InChI=1S/C18H16N4O/c19-17(20)14-7-6-13-11-16(9-8-12(13)10-14)22-18(23)21-15-4-2-1-3-5-15/h1-11H,(H3,19,20)(H2,21,22,23) | | Definition date: | 2012-07-01 | | Last modified: | 2012-08-17 | | Identifier: | 6-[(phenylcarbamoyl)amino]naphthalene-2-carboximidamide |
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 | | 1U9 | | Name: | 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide | | Formula: | C21 H20 N2 O | | SMILES: | OCCc1cccc(c1)C=Cc3cc2ccc(C(=[N@H])N)cc2cc3 | | InChi: | InChI=1S/C21H20N2O/c22-21(23)20-9-8-18-13-17(6-7-19(18)14-20)5-4-15-2-1-3-16(12-15)10-11-24/h1-9,12-14,24H,10-11H2,(H3,22,23)/b5-4+ | | Definition date: | 2012-07-01 | | Last modified: | 2012-08-17 | | Identifier: | 6-{(E)-2-[3-(2-hydroxyethyl)phenyl]ethenyl}naphthalene-2-carboximidamide |
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 | | 1UP | | Name: | 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide | | Formula: | C14 H15 N3 O3 | | SMILES: | O=C(N)COc1c2c(ccc1OC)ccc(c2)C(=[N@H])N | | InChi: | InChI=1S/C14H15N3O3/c1-19-11-5-4-8-2-3-9(14(16)17)6-10(8)13(11)20-7-12(15)18/h2-6H,7H2,1H3,(H2,15,18)(H3,16,17) | | Definition date: | 2012-07-13 | | Last modified: | 2012-08-17 | | Identifier: | 2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide |
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 | | 7HK | | Name: | methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate | | Formula: | C21 H18 N4 O3 | | SMILES: | O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4 | | InChi: | InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27) | | Definition date: | 2012-07-06 | | Last modified: | 2012-08-17 | | Identifier: | methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate |
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 | | 9UP | | Name: | methyl (7-carbamimidoylnaphthalen-1-yl)carbamate | | Formula: | C13 H13 N3 O2 | | SMILES: | O=C(OC)Nc2cccc1ccc(cc12)C(=[N@H])N | | InChi: | InChI=1S/C13H13N3O2/c1-18-13(17)16-11-4-2-3-8-5-6-9(12(14)15)7-10(8)11/h2-7H,1H3,(H3,14,15)(H,16,17) | | Definition date: | 2012-07-01 | | Last modified: | 2012-08-17 | | Identifier: | methyl (7-carbamimidoylnaphthalen-1-yl)carbamate |
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 | | 5HK | | Name: | 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide | | Formula: | C24 H22 N4 O5 | | SMILES: | [O-][N+](=O)c1ccc(cc1OC)c4cc3Nc2c(cc(cc2)CC(=O)N(C)C)NC(=O)c3cc4 | | InChi: | InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30) | | Definition date: | 2012-07-06 | | Last modified: | 2012-08-17 | | Identifier: | 2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide |
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 | | 3PT | | Name: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate | | Formula: | C17 H33 O19 P3 | | SMILES: | O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCC | | InChi: | InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-15-12(20)13(21)16(34-37(23,24)25)17(14(15)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13-,14+,15+,16+,17+/m1/s1 | | Definition date: | 2012-07-10 | | Last modified: | 2012-08-17 | | Identifier: | (2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate |
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 | | 3TI | | Name: | 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol | | Formula: | C17 H13 N O2 | | SMILES: | Oc3ccc(N=Cc1c2c(ccc1O)cccc2)cc3 | | InChi: | InChI=1S/C17H13NO2/c19-14-8-6-13(7-9-14)18-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,19-20H/b18-11+ | | Definition date: | 2011-08-26 | | Last modified: | 2012-08-17 | | Identifier: | 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol |
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 | | 7UP | | Name: | 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide | | Formula: | C22 H19 N3 | | SMILES: | [N@H]=C(N)c4ccc3cc(C#Cc1ccc2c(c1)CCNC2)ccc3c4 | | InChi: | InChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24) | | Definition date: | 2012-07-01 | | Last modified: | 2012-08-17 | | Identifier: | 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide |
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 | | 6UP | | Name: | 8-aminonaphthalene-2-carboximidamide | | Formula: | C11 H11 N3 | | SMILES: | [N@H]=C(c1cc2c(cc1)cccc2N)N | | InChi: | InChI=1S/C11H11N3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h1-6H,12H2,(H3,13,14) | | Definition date: | 2012-07-01 | | Last modified: | 2012-08-17 | | Identifier: | 8-aminonaphthalene-2-carboximidamide |
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