 | | 2T2 | | Name: | [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid | | Formula: | C19 H15 N O2 | | SMILES: | O=C(O)Cc2c1ccccc1n(c2)Cc3cccc(C#C)c3 | | InChi: | InChI=1S/C19H15NO2/c1-2-14-6-5-7-15(10-14)12-20-13-16(11-19(21)22)17-8-3-4-9-18(17)20/h1,3-10,13H,11-12H2,(H,21,22) | | Definition date: | 2014-01-27 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid |
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 | | 2T7 | | Name: | [1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid | | Formula: | C18 H16 N2 O5 | | SMILES: | [O-][N+](=O)c1cc(c(OC)cc1)Cn3c2ccccc2c(c3)CC(=O)O | | InChi: | InChI=1S/C18H16N2O5/c1-25-17-7-6-14(20(23)24)8-13(17)11-19-10-12(9-18(21)22)15-4-2-3-5-16(15)19/h2-8,10H,9,11H2,1H3,(H,21,22) | | Definition date: | 2014-01-27 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | [1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid |
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 | | 2T9 | | Name: | [6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid | | Formula: | C24 H22 N4 O5 | | SMILES: | [O-][N+](=O)c1cc(c(OC)cc1)Cn3c2cc(ccc2c(c3)CC(=O)O)c4cc(N)cc(N)c4 | | InChi: | InChI=1S/C24H22N4O5/c1-33-23-5-3-20(28(31)32)8-17(23)13-27-12-16(10-24(29)30)21-4-2-14(9-22(21)27)15-6-18(25)11-19(26)7-15/h2-9,11-12H,10,13,25-26H2,1H3,(H,29,30) | | Definition date: | 2014-01-27 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | [6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid |
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 | | 2VD | | Name: | (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid | | Formula: | C24 H23 Br N2 O5 | | SMILES: | O=C(O)C(NC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4 | | InChi: | InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19-/m1/s1 | | Definition date: | 2014-02-24 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (2R)-6-bromo-9-(2-{[(1R)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
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 | | 2VE | | Name: | (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid | | Formula: | C17 H17 Br N2 O5 | | SMILES: | O=C(O)CNC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3 | | InChi: | InChI=1S/C17H17BrN2O5/c18-10-2-4-13-12(6-10)11-3-1-9(17(24)25)5-14(11)20(13)8-15(21)19-7-16(22)23/h2,4,6,9H,1,3,5,7-8H2,(H,19,21)(H,22,23)(H,24,25)/t9-/m1/s1 | | Definition date: | 2014-02-24 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (2R)-6-bromo-9-{2-[(carboxymethyl)amino]-2-oxoethyl}-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
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 | | 2VF | | Name: | (2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid | | Formula: | C15 H15 Cl N2 O3 | | SMILES: | O=C(O)C3CCc2c1c(ccc(Cl)c1)n(c2C3)CC(=O)N | | InChi: | InChI=1S/C15H15ClN2O3/c16-9-2-4-12-11(6-9)10-3-1-8(15(20)21)5-13(10)18(12)7-14(17)19/h2,4,6,8H,1,3,5,7H2,(H2,17,19)(H,20,21)/t8-/m1/s1 | | Definition date: | 2014-02-24 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (2R)-9-(2-amino-2-oxoethyl)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
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 | | 2VG | | Name: | (2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid | | Formula: | C13 H12 Cl N O2 | | SMILES: | O=C(O)C3CCc2c1c(ccc(Cl)c1)nc2C3 | | InChi: | InChI=1S/C13H12ClNO2/c14-8-2-4-11-10(6-8)9-3-1-7(13(16)17)5-12(9)15-11/h2,4,6-7,15H,1,3,5H2,(H,16,17)/t7-/m1/s1 | | Definition date: | 2014-02-24 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
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 | | 2VK | | Name: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile | | Formula: | C27 H34 N2 O2 | | SMILES: | N#Cc4ccc(OCCCN1CCC(CC1)C(O)(c2ccccc2)C3CCCC3)cc4 | | InChi: | InChI=1S/C27H34N2O2/c28-21-22-11-13-26(14-12-22)31-20-6-17-29-18-15-25(16-19-29)27(30,24-9-4-5-10-24)23-7-2-1-3-8-23/h1-3,7-8,11-14,24-25,30H,4-6,9-10,15-20H2/t27-/m0/s1 | | Definition date: | 2014-02-25 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | 4-(3-{4-[(S)-cyclopentyl(hydroxy)phenylmethyl]piperidin-1-yl}propoxy)benzonitrile |
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 | | 2VM | | Name: | (2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid | | Formula: | C24 H23 Br N2 O5 | | SMILES: | O=C(O)C(NC(=O)Cn1c3c(c2c1CC(C(=O)O)CC2)cc(Br)cc3)Cc4ccccc4 | | InChi: | InChI=1S/C24H23BrN2O5/c25-16-7-9-20-18(12-16)17-8-6-15(23(29)30)11-21(17)27(20)13-22(28)26-19(24(31)32)10-14-4-2-1-3-5-14/h1-5,7,9,12,15,19H,6,8,10-11,13H2,(H,26,28)(H,29,30)(H,31,32)/t15-,19+/m1/s1 | | Definition date: | 2014-02-25 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (2R)-6-bromo-9-(2-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-oxoethyl)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid |
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 | | RR2 | | Name: | (mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium | | Formula: | C84 H50 N16 Ru2 | | SMILES: | n2c%14cc(ccc%14nc3c%13c%12c1n(cccc1c23)[Ru]%117(n6cccc5ccc4cccn7c4c56)(n9c8c%10c(ccc8ccc9)cccn%10%11)n%12ccc%13)c%16ccc%15nc%17c%20c%19c%18c(c%17nc%15c%16)cccn%18[Ru]%24%28(n%19ccc%20)(n%22c%21c%23c(ccc%21ccc%22)cccn%23%24)n%26cccc%25ccc%27c(c%25%26)n%28ccc%27 | | InChi: | InChI=1S/C36H18N8.4C12H8N2.2Ru/c1-5-21-29(37-13-1)31-23(7-3-15-39-31)35-33(21)41-25-11-9-19(17-27(25)43-35)20-10-12-26-28(18-20)44-36-24-8-4-16-40-32(24)30-22(34(36)42-26)6-2-14-38-30 | | Definition date: | 2012-10-05 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (mu-11,11'-bidipyrido[3,2-a:2',3'-c]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~4'~,N~5'~)[tetrakis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]diruthenium |
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 | | F95 | | Name: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid | | Formula: | C11 H8 O6 | | SMILES: | O=C(O)CC=1c2c(OC(=O)C=1)c(O)c(O)cc2 | | InChi: | InChI=1S/C11H8O6/c12-7-2-1-6-5(3-8(13)14)4-9(15)17-11(6)10(7)16/h1-2,4,12,16H,3H2,(H,13,14) | | Definition date: | 2013-03-08 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (7,8-dihydroxy-2-oxo-2H-chromen-4-yl)acetic acid |
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 | | AZ4 | | Name: | N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide | | Formula: | C19 H23 F4 N7 O5 S | | SMILES: | O=S(=O)(N2CCN(c1ncc(OCC(F)(F)F)cn1)CC2)CC(N(O)C=O)CCc3ncc(F)cn3 | | InChi: | InChI=1S/C19H23F4N7O5S/c20-14-7-24-17(25-8-14)2-1-15(30(32)13-31)11-36(33,34)29-5-3-28(4-6-29)18-26-9-16(10-27-18)35-12-19(21,22)23/h7-10,13,15,32H,1-6,11-12H2/t15-/m0/s1 | | Definition date: | 2013-12-20 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide |
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 | | AZ6 | | Name: | 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile | | Formula: | C21 H23 N7 O5 S | | SMILES: | O=S(=O)(N3CCN(c2ncc(OCc1cccc(C#N)c1)cn2)CC3)CC4(C(=O)NC(=O)N4)C | | InChi: | InChI=1S/C21H23N7O5S/c1-21(18(29)25-20(30)26-21)14-34(31,32)28-7-5-27(6-8-28)19-23-11-17(12-24-19)33-13-16-4-2-3-15(9-16)10-22/h2-4,9,11-12H,5-8,13-14H2,1H3,(H2,25,26,29,30)/t21-/m1/s1 | | Definition date: | 2013-12-20 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile |
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 | | 476 | | Name: | 3-butyl-1-(2,2-diphosphonoethyl)pyridinium | | Formula: | C11 H20 N O6 P2 | | SMILES: | O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(c1)CCCC | | InChi: | InChI=1S/C11H19NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h4,6-8,11H,2-3,5,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1 | | Definition date: | 2013-04-05 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | 3-butyl-1-(2,2-diphosphonoethyl)pyridinium |
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 | | 2B0 | | Name: | [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid | | Formula: | C9 H12 N O5 P | | SMILES: | O=P(O)(O)CCc1cnc(c(O)c1C=O)C | | InChi: | InChI=1S/C9H12NO5P/c1-6-9(12)8(5-11)7(4-10-6)2-3-16(13,14)15/h4-5,12H,2-3H2,1H3,(H2,13,14,15) | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | [2-(4-formyl-5-hydroxy-6-methylpyridin-3-yl)ethyl]phosphonic acid |
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 | | 2B1 | | Name: | (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate | | Formula: | C15 H15 N4 O5 P S | | SMILES: | O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C | | InChi: | InChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+ | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
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 | | 2B6 | | Name: | (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate | | Formula: | C16 H15 N4 O6 P S | | SMILES: | O=P(O)(O)OCc1cnc(c(O)c1C/N=N/C(=O)c2nc3ccccc3s2)C | | InChi: | InChI=1S/C16H15N4O6PS/c1-9-14(21)11(10(6-17-9)8-26-27(23,24)25)7-18-20-15(22)16-19-12-4-2-3-5-13(12)28-16/h2-6,21H,7-8H2,1H3,(H2,23,24,25)/b20-18+ | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
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 | | 2B9 | | Name: | [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate | | Formula: | C14 H15 N4 O6 P | | SMILES: | O=P(OCC=1C(C(O)=C(NC=1)C)=CN=NC(=O)c2ccncc2)(O)O | | InChi: | InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+ | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate |
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 | | 2BG | | Name: | 1-(1,3-benzothiazol-2-yl)methanamine | | Formula: | C8 H8 N2 S | | SMILES: | n1c2ccccc2sc1CN | | InChi: | InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2 | | Definition date: | 2013-09-18 | | Last modified: | 2014-02-28 | | Release date: | 2014-03-05 | | Identifier: | 1-(1,3-benzothiazol-2-yl)methanamine |
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 | | SH2 | | Name: | (R)-N-(3-((2-(benzo[d][1,3]dioxol-5-yl)ethyl)amino)-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide | | Formula: | C18 H26 N2 O6 | | SMILES: | O=C(NCCC(=O)NCCc1ccc2OCOc2c1)C(O)C(C)(C)CO | | InChi: | InChI=1S/C18H26N2O6/c1-18(2,10-21)16(23)17(24)20-8-6-15(22)19-7-5-12-3-4-13-14(9-12)26-11-25-13/h3-4,9,16,21,23H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,24)/t16-/m0/s1 | | Definition date: | 2013-11-14 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | (2R)-N-(3-{[2-(1,3-benzodioxol-5-yl)ethyl]amino}-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide |
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 | | JDB | | Name: | 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C18 H16 N2 O5 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc(OC)ccc2cc3 | | InChi: | InChI=1S/C18H16N2O5/c1-25-13-6-5-11-4-2-10(8-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24) | | Definition date: | 2013-02-27 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | JDM | | Name: | 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid | | Formula: | C14 H14 N2 O5 | | SMILES: | O=C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2CO | | InChi: | InChI=1S/C14H14N2O5/c17-7-9-4-2-1-3-8(9)5-6-10-11(13(19)20)15-14(21)16-12(10)18/h1-4,17H,5-7H2,(H,19,20)(H2,15,16,18,21) | | Definition date: | 2013-02-27 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | 7ZE | | Name: | 5-nitroquinoline | | Formula: | C9 H6 N2 O2 | | SMILES: | [O-][N+](=O)c1cccc2ncccc12 | | InChi: | InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H | | Definition date: | 2013-07-31 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 5-nitroquinoline |
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 | | 1VV | | Name: | (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid | | Formula: | C26 H26 N2 O5 | | SMILES: | O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4=O | | InChi: | InChI=1S/C26H26N2O5/c29-23(20-11-5-6-12-21(20)26(32)33)27-14-13-16-7-1-2-8-17(16)22(27)15-28-24(30)18-9-3-4-10-19(18)25(28)31/h1-4,7-10,20-22H,5-6,11-15H2,(H,32,33)/t20-,21+,22-/m1/s1 | | Definition date: | 2013-06-24 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-19 | | Identifier: | (1S,2R)-2-{[(1S)-1-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid |
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 | | 1XM | | Name: | 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione | | Formula: | C5 H5 N5 S | | SMILES: | S=C1N=C(c2c(N1)nnc2)N | | InChi: | InChI=1S/C5H5N5S/c6-3-2-1-7-10-4(2)9-5(11)8-3/h1H,(H4,6,7,8,9,10,11) | | Definition date: | 2013-07-29 | | Last modified: | 2014-02-21 | | Release date: | 2014-02-26 | | Identifier: | 4-amino-1,7-dihydro-6H-pyrazolo[3,4-d]pyrimidine-6-thione |
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