 | | 0R9 | | Name: | 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid | | Formula: | C20 H15 F3 N6 O3 | | SMILES: | O=C(O)c1cc(cnc1)c2c(c3cc(C(=O)NCC)nc3nc2)n4nc(cc4)C(F)(F)F | | InChi: | InChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32) | | Definition date: | 2012-04-27 | | Last modified: | 2012-07-27 | | Identifier: | 5-{2-(ethylcarbamoyl)-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl}pyridine-3-carboxylic acid |
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 | | 0RA | | Name: | 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid | | Formula: | C16 H14 N2 O2 | | SMILES: | O=C(O)CCc3cccc(c1cc2c(nc1)ncc2)c3 | | InChi: | InChI=1S/C16H14N2O2/c19-15(20)5-4-11-2-1-3-12(8-11)14-9-13-6-7-17-16(13)18-10-14/h1-3,6-10H,4-5H2,(H,17,18)(H,19,20) | | Definition date: | 2012-04-27 | | Last modified: | 2012-07-27 | | Identifier: | 3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid |
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 | | QMP | | Name: | cyclohexyl methylphosphonate | | Formula: | C7 H15 O3 P | | SMILES: | O=P(O)(OC1CCCCC1)C | | InChi: | InChI=1S/C7H15O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,8,9) | | Definition date: | 2011-11-23 | | Last modified: | 2012-07-27 | | Identifier: | cyclohexyl hydrogen (R)-methylphosphonate |
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 | | 0TE | | Name: | chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper | | Formula: | C13 H11 Cl Cu N4 S2 | | SMILES: | Cl[Cu]34SC(=NN4C(c1ncccc1)=C2N3C=CC=C2)SC | | InChi: | InChI=1S/C13H12N4S2.ClH.Cu/c1-19-13(18)17-16-12(10-6-2-4-8-14-10)11-7-3-5-9-15-11 | | Definition date: | 2012-06-06 | | Last modified: | 2012-07-27 | | Identifier: | chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper |
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 | | NC8 | | Name: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium | | Formula: | C30 H34 Br N4 O3 | | SMILES: | Brc1ccc(cc1)C(=O)OCC4=CC[NH2+]CC(CN(C(=O)Cc2ccc(N)cc2)Cc3ccc(N)cc3)C4 | | InChi: | InChI=1S/C30H33BrN4O3/c31-26-7-5-25(6-8-26)30(37)38-20-23-13-14-34-17-24(15-23)19-35(18-22-3-11-28(33)12-4-22)29(36)16-21-1-9-27(32)10-2-21/h1-13,24,34H,14-20,32-33H2/p+1/t24-/m1/s1 | | Definition date: | 2011-08-08 | | Last modified: | 2012-07-27 | | Identifier: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium |
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 | | NC9 | | Name: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium | | Formula: | C23 H31 N4 O2 | | SMILES: | O=C(N(CC1CC(=CC[NH2+]C1)CO)Cc2ccc(N)cc2)Cc3ccc(N)cc3 | | InChi: | InChI=1S/C23H30N4O2/c24-21-5-1-17(2-6-21)12-23(29)27(14-18-3-7-22(25)8-4-18)15-20-11-19(16-28)9-10-26-13-20/h1-9,20,26,28H,10-16,24-25H2/p+1/t20-/m1/s1 | | Definition date: | 2011-08-08 | | Last modified: | 2012-07-27 | | Identifier: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium |
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 | | 18K | | Name: | N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine | | Formula: | C16 H18 N6 S | | SMILES: | n2c(c1sc(nc1C)N)ccnc2Nc3ccc(N(C)C)cc3 | | InChi: | InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21) | | Definition date: | 2011-07-15 | | Last modified: | 2012-07-27 | | Identifier: | N'-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine |
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 | | 19K | | Name: | N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine | | Formula: | C17 H18 N6 O2 S | | SMILES: | [O-][N+](=O)c1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3 | | InChi: | InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21) | | Definition date: | 2011-08-16 | | Last modified: | 2012-07-27 | | Identifier: | N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethyl-2-nitrobenzene-1,4-diamine |
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 | | M34 | | Name: | N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide | | Formula: | C26 H35 Cl N4 O4 S | | SMILES: | O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC(C)C)CCC3 | | InChi: | InChI=1S/C26H35ClN4O4S/c1-18(2)13-23(30-36(34,35)17-19-7-4-3-5-8-19)26(33)31-12-6-9-24(31)25(32)29-16-21-14-22(27)11-10-20(21)15-28/h3-5,7-8,10-11,14,18,23-24,30H,6,9,12-13,15-17,28H2,1-2H3,(H,29,32)/t23-,24+/m1/s1 | | Definition date: | 2011-08-04 | | Last modified: | 2012-07-27 | | Identifier: | N-(benzylsulfonyl)-D-leucyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
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 | | M73 | | Name: | methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate | | Formula: | C28 H40 N2 O8 S | | SMILES: | O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCC(C(=O)OC)C)Cc1ccccc1)c2ccc(OC)cc2 | | InChi: | InChI=1S/C28H40N2O8S/c1-6-20(2)17-30(39(34,35)24-14-12-23(36-4)13-15-24)18-26(31)25(16-22-10-8-7-9-11-22)29-28(33)38-19-21(3)27(32)37-5/h7-15,20-21,25-26,31H,6,16-19H2,1-5H3,(H,29,33)/t20-,21-,25-,26+/m0/s1 | | Definition date: | 2012-02-03 | | Last modified: | 2012-07-27 | | Identifier: | methyl (2S)-3-({[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamoyl}oxy)-2-methylpropanoate |
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 | | M86 | | Name: | 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate | | Formula: | C28 H40 N4 O7 S | | SMILES: | O=S(=O)(c1ccc(OC)cc1)N(CC(C)CC)CC(O)C(NC(=O)OCCN2C(=O)NCC2)Cc3ccccc3 | | InChi: | InChI=1S/C28H40N4O7S/c1-4-21(2)19-32(40(36,37)24-12-10-23(38-3)11-13-24)20-26(33)25(18-22-8-6-5-7-9-22)30-28(35)39-17-16-31-15-14-29-27(31)34/h5-13,21,25-26,33H,4,14-20H2,1-3H3,(H,29,34)(H,30,35)/t21-,25-,26+/m0/s1 | | Definition date: | 2012-02-03 | | Last modified: | 2012-07-27 | | Identifier: | 2-(2-oxoimidazolidin-1-yl)ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
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 | | MK5 | | Name: | 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate | | Formula: | C27 H37 Cl2 N3 O7 S | | SMILES: | O=S(=O)(N(CC(C)CC)CC(O)C(NC(=O)OCCNC(=O)C(Cl)Cl)Cc1ccccc1)c2ccc(OC)cc2 | | InChi: | InChI=1S/C27H37Cl2N3O7S/c1-4-19(2)17-32(40(36,37)22-12-10-21(38-3)11-13-22)18-24(33)23(16-20-8-6-5-7-9-20)31-27(35)39-15-14-30-26(34)25(28)29/h5-13,19,23-25,33H,4,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,23-,24+/m0/s1 | | Definition date: | 2012-02-03 | | Last modified: | 2012-07-27 | | Identifier: | 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate |
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 | | 7SP | | Name: | (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide | | Formula: | C19 H17 N3 O2 | | SMILES: | O=C(NN=Cc2c1ccccc1c(O)cc2)C(c3ccccc3)N | | InChi: | InChI=1S/C19H17N3O2/c20-18(13-6-2-1-3-7-13)19(24)22-21-12-14-10-11-17(23)16-9-5-4-8-15(14)16/h1-12,18,23H,20H2,(H,22,24)/b21-12+/t18-/m1/s1 | | Definition date: | 2011-08-11 | | Last modified: | 2012-07-27 | | Identifier: | (2R)-2-amino-N'-[(E)-(4-hydroxynaphthalen-1-yl)methylidene]-2-phenylethanehydrazide |
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 | | 4SH | | Name: | N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | | Formula: | C22 H27 N3 O3 S | | SMILES: | O=C(c1c3c(sc1NC(=O)CN2CCOCC2)CCCC3)NCc4ccccc4 | | InChi: | InChI=1S/C22H27N3O3S/c26-19(15-25-10-12-28-13-11-25)24-22-20(17-8-4-5-9-18(17)29-22)21(27)23-14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,23,27)(H,24,26) | | Definition date: | 2011-08-22 | | Last modified: | 2012-07-27 | | Identifier: | N-benzyl-2-[(morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide |
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 | | 2LE | | Name: | (2R,5S)-5-pentyltetrahydrofuran-2-ol | | Formula: | C9 H18 O2 | | SMILES: | OC1OC(CCCCC)CC1 | | InChi: | InChI=1S/C9H18O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8-10H,2-7H2,1H3/t8-,9+/m0/s1 | | Definition date: | 2011-08-01 | | Last modified: | 2012-07-27 | | Identifier: | (2R,5S)-5-pentyltetrahydrofuran-2-ol |
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 | | R31 | | Name: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide | | Formula: | C28 H47 N5 O6 | | SMILES: | O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN2CC(=O)N(c1ccccc1OCCCOC)CC2 | | InChi: | InChI=1S/C28H47N5O6/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36)/t20-,21-,23-/m0/s1 | | Definition date: | 2012-05-30 | | Last modified: | 2012-07-20 | | Identifier: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide (non-preferred name) |
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 | | R32 | | Name: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide | | Formula: | C26 H42 Cl N5 O4 | | SMILES: | O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN1C(CN(C(=O)C1)c2ccccc2Cl)(C)C | | InChi: | InChI=1S/C26H42ClN5O4/c1-16(2)17(23(35)30-14-25(3,4)24(29)36)11-21(33)19(28)12-31-13-22(34)32(15-26(31,5)6)20-10-8-7-9-18(20)27/h7-10,16-17,19,21,33H,11-15,28H2,1-6H3,(H2,29,36)(H,30,35)/t17-,19-,21-/m0/s1 | | Definition date: | 2012-05-30 | | Last modified: | 2012-07-20 | | Identifier: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide (non-preferred name) |
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 | | 0F3 | | Name: | 4-(sulfamoylamino)benzenesulfonamide | | Formula: | C6 H9 N3 O4 S2 | | SMILES: | O=S(=O)(N)c1ccc(NS(=O)(=O)N)cc1 | | InChi: | InChI=1S/C6H9N3O4S2/c7-14(10,11)6-3-1-5(2-4-6)9-15(8,12)13/h1-4,9H,(H2,7,10,11)(H2,8,12,13) | | Definition date: | 2012-01-03 | | Last modified: | 2012-07-20 | | Identifier: | 4-(sulfamoylamino)benzenesulfonamide |
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 | | 0PF | | Name: | 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide | | Formula: | C20 H21 N3 O2 S | | SMILES: | O=S2(=O)c1cnn(c1c4c(N2C)ccc(c3ccc(cc3)CC)c4)CC | | InChi: | InChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3 | | Definition date: | 2012-04-05 | | Last modified: | 2012-07-20 | | Identifier: | 1-ethyl-8-(4-ethylphenyl)-5-methyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazine 4,4-dioxide |
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 | | D1F | | Name: | 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione | | Formula: | C17 H24 N2 O7 | | SMILES: | O=C1NC(=O)N(C=C1C#CCCCCC)C2OC(C(O)C(O)C2O)CO | | InChi: | InChI=1S/C17H24N2O7/c1-2-3-4-5-6-7-10-8-19(17(25)18-15(10)24)16-14(23)13(22)12(21)11(9-20)26-16/h8,11-14,16,20-23H,2-5,9H2,1H3,(H,18,24,25)/t11-,12-,13+,14-,16-/m1/s1 | | Definition date: | 2012-04-10 | | Last modified: | 2012-07-20 | | Identifier: | 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione |
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 | | D1I | | Name: | 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one | | Formula: | C17 H24 N2 O7 | | SMILES: | O=C1N=C3OC(=CC3=CN1C2OC(C(O)C(O)C2O)CO)CCCCC | | InChi: | InChI=1S/C17H24N2O7/c1-2-3-4-5-10-6-9-7-19(17(24)18-15(9)25-10)16-14(23)13(22)12(21)11(8-20)26-16/h6-7,11-14,16,20-23H,2-5,8H2,1H3/t11-,12-,13+,14-,16-/m1/s1 | | Definition date: | 2012-04-10 | | Last modified: | 2012-07-20 | | Identifier: | 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one |
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 | | D1J | | Name: | 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione | | Formula: | C15 H20 N2 O7 | | SMILES: | O=C1NC(=O)N(C=C1C#CCCC)C2OC(C(O)C(O)C2O)CO | | InChi: | InChI=1S/C15H20N2O7/c1-2-3-4-5-8-6-17(15(23)16-13(8)22)14-12(21)11(20)10(19)9(7-18)24-14/h6,9-12,14,18-21H,2-3,7H2,1H3,(H,16,22,23)/t9-,10-,11+,12-,14-/m1/s1 | | Definition date: | 2012-04-10 | | Last modified: | 2012-07-20 | | Identifier: | 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione |
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 | | D1K | | Name: | 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one | | Formula: | C15 H20 N2 O7 | | SMILES: | O=C1N=C3OC(=CC3=CN1C2OC(C(O)C(O)C2O)CO)CCC | | InChi: | InChI=1S/C15H20N2O7/c1-2-3-8-4-7-5-17(15(22)16-13(7)23-8)14-12(21)11(20)10(19)9(6-18)24-14/h4-5,9-12,14,18-21H,2-3,6H2,1H3/t9-,10-,11+,12-,14-/m1/s1 | | Definition date: | 2012-04-12 | | Last modified: | 2012-07-20 | | Identifier: | 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one |
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 | | 0D8 | | Name: | 3-aminopropan-1-ol | | Formula: | C3 H9 N O | | SMILES: | OCCCN | | InChi: | InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2 | | Definition date: | 2008-12-10 | | Last modified: | 2012-07-19 | | Identifier: | 3-aminopropan-1-ol |
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 | | 0EZ | | Name: | tert-butyl [(1S,2S)-1-benzyl-2-hydroxy-3-{[(8S,11R)-8-[(1R)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]carbamate | | Formula: | C33 H48 N4 O6 | | SMILES: | O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CNC3C(=O)NC(C(=O)NCCCOc2ccc(cc2)C3)C(C)CC | | InChi: | InChI=1S/C33H48N4O6/c1-6-22(2)29-31(40)34-17-10-18-42-25-15-13-24(14-16-25)20-27(30(39)37-29)35-21-28(38)26(19-23-11-8-7-9-12-23)36-32(41)43-33(3,4)5/h7-9,11-16,22,26-29,35,38H,6,10,17-21H2,1-5H3,(H,34,40)(H,36,41)(H,37,39)/t22-,26-,27-,28+,29-/m0/s1 | | Definition date: | 2008-09-14 | | Last modified: | 2012-07-19 | | Identifier: | tert-butyl [(2S,3R)-4-{[(8S,11S)-8-[(2S)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
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