 | | 27V | | Name: | (2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid | | Formula: | C16 H23 N3 O5 S | | SMILES: | O=C(O)C2=CC1(SC(=[N@H])NC1=O)C(NC(=O)C)C(OC(CC)CC)C2 | | InChi: | InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16+/m1/s1 | | Definition date: | 2013-09-06 | | Last modified: | 2014-01-10 | | Release date: | 2014-01-15 | | Identifier: | (2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid |
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 | | 0T2 | | Name: | 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide | | Formula: | C28 H24 Cl F N6 O3 S | | SMILES: | N#CC(Oc1cccc(c1Cl)C(=O)Nc2c(F)ccc(c2)N(c3nc4sc(nc4cc3)NC(=O)C5CC5)C)(C)C | | InChi: | InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37) | | Definition date: | 2012-05-30 | | Last modified: | 2014-01-03 | | Release date: | 2014-01-08 | | Identifier: | 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide |
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 | | 2P9 | | Name: | 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid | | Formula: | C29 H18 Cl3 N3 O5 S | | SMILES: | O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5 | | InChi: | InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39) | | Definition date: | 2013-12-24 | | Last modified: | 2014-01-03 | | Release date: | 2014-01-08 | | Identifier: | 5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid |
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 | | 8HC | | Name: | 8-hydroxyquinoline-2-carboxylic acid | | Formula: | C10 H7 N O3 | | SMILES: | O=C(O)c1nc2c(O)cccc2cc1 | | InChi: | InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14) | | Definition date: | 2013-08-08 | | Last modified: | 2014-01-03 | | Release date: | 2014-01-08 | | Identifier: | 8-hydroxyquinoline-2-carboxylic acid |
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 | | 2KE | | Name: | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide | | Formula: | C29 H33 N5 O5 S | | SMILES: | O=S(=O)(N)c1cccc(c1)CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N | | InChi: | InChI=1S/C29H33N5O5S/c1-4-38-26-16-21(8-11-25(26)39-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(35)33-17-19-6-5-7-23(14-19)40(31,36)37/h5-16,18,27,34H,4,17H2,1-3H3,(H2,30,32)(H,33,35)(H2,31,36,37)/t27-/m1/s1 | | Definition date: | 2013-11-18 | | Last modified: | 2014-01-03 | | Release date: | 2014-01-08 | | Identifier: | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide |
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 | | 2KF | | Name: | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide | | Formula: | C32 H38 N4 O5 S | | SMILES: | O=S(=O)(c1ccccc1CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N)C(C)C | | InChi: | InChI=1S/C32H38N4O5S/c1-6-40-28-18-23(11-14-27(28)41-20(2)3)30(36-25-12-13-26-22(17-25)15-16-34-31(26)33)32(37)35-19-24-9-7-8-10-29(24)42(38,39)21(4)5/h7-18,20-21,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,37)/t30-/m1/s1 | | Definition date: | 2013-11-18 | | Last modified: | 2014-01-03 | | Release date: | 2014-01-08 | | Identifier: | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide |
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 | | H39 | | Name: | 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid | | Formula: | C21 H26 N2 O5 | | SMILES: | O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ccnc3 | | InChi: | InChI=1S/C21H26N2O5/c1-13(2)7-15(11-23-18(24)9-14-5-6-22-10-14)8-16-3-4-17-20(28-12-27-17)19(16)21(25)26/h3-6,10,13,15,22H,7-9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t15-/m0/s1 | | Definition date: | 2013-12-23 | | Last modified: | 2014-01-03 | | Release date: | 2014-01-08 | | Identifier: | 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid |
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 | | YL2 | | Name: | ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid) | | Formula: | C16 H17 N3 O6 P2 S | | SMILES: | O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)P(=O)(O)O | | InChi: | InChI=1S/C16H17N3O6P2S/c20-26(21,22)16(27(23,24)25)19-14-12-7-13(28-15(12)18-8-17-14)11-5-3-10(4-6-11)9-1-2-9/h3-9,16H,1-2H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25) | | Definition date: | 2013-04-02 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid) |
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 | | XXK | | Name: | 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol | | Formula: | C19 H17 N5 O3 | | SMILES: | n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cc(N)cc(O)c5 | | InChi: | InChI=1S/C19H17N5O3/c20-12-8-11(9-13(25)10-12)17-22-15-14-2-1-3-21-19(14)27-16(15)18(23-17)24-4-6-26-7-5-24/h1-3,8-10,25H,4-7,20H2 | | Definition date: | 2013-06-18 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol |
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 | | 1MV | | Name: | ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid) | | Formula: | C14 H15 N3 O6 P2 S | | SMILES: | O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C)P(=O)(O)O | | InChi: | InChI=1S/C14H15N3O6P2S/c1-8-2-4-9(5-3-8)11-6-10-12(15-7-16-13(10)26-11)17-14(24(18,19)20)25(21,22)23/h2-7,14H,1H3,(H,15,16,17)(H2,18,19,20)(H2,21,22,23) | | Definition date: | 2013-04-02 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | ({[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid) |
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 | | 5BA | | Name: | 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one | | Formula: | C23 H31 Br N4 O3 | | SMILES: | O=C(c2ccc(OCCC)c(C1=NC(=C(Br)C(=O)N1)C(C)C)c2)CN3CCN(CC3)C | | InChi: | InChI=1S/C23H31BrN4O3/c1-5-12-31-19-7-6-16(18(29)14-28-10-8-27(4)9-11-28)13-17(19)22-25-21(15(2)3)20(24)23(30)26-22/h6-7,13,15H,5,8-12,14H2,1-4H3,(H,25,26,30) | | Definition date: | 2012-12-25 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 5-bromo-2-{5-[(4-methylpiperazin-1-yl)acetyl]-2-propoxyphenyl}-6-(propan-2-yl)pyrimidin-4(3H)-one |
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 | | 5BB | | Name: | 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one | | Formula: | C25 H37 Br N4 O4 S | | SMILES: | O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CCCCCCCC)c(OCC)cc2)N3CCN(C)CC3 | | InChi: | InChI=1S/C25H37BrN4O4S/c1-4-6-7-8-9-10-11-21-23(26)25(31)28-24(27-21)20-18-19(12-13-22(20)34-5-2)35(32,33)30-16-14-29(3)15-17-30/h12-13,18H,4-11,14-17H2,1-3H3,(H,27,28,31) | | Definition date: | 2012-12-12 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one |
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 | | P68 | | Name: | 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea | | Formula: | C18 H20 Br N3 O2 | | SMILES: | Brc2ccc(NC(=O)NC(c1cccc(C(=NO)C)c1)(C)C)cc2 | | InChi: | InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+ | | Definition date: | 2013-09-30 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea |
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 | | PV0 | | Name: | 2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol | | Formula: | C14 H13 N O6 S | | SMILES: | O=S(=O)(c1ccc(O)cc1O)N3Cc2cc(O)cc(O)c2C3 | | InChi: | InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2 | | Definition date: | 2013-09-16 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol |
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 | | PV1 | | Name: | (5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone | | Formula: | C15 H12 Br N O3 | | SMILES: | Brc1cc(c(O)cc1O)C(=O)N3Cc2ccccc2C3 | | InChi: | InChI=1S/C15H12BrNO3/c16-12-5-11(13(18)6-14(12)19)15(20)17-7-9-3-1-2-4-10(9)8-17/h1-6,18-19H,7-8H2 | | Definition date: | 2013-09-13 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | (5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone |
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 | | PV2 | | Name: | 4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol | | Formula: | C14 H13 N O4 S | | SMILES: | O=S(=O)(c1ccc(O)cc1O)N3Cc2ccccc2C3 | | InChi: | InChI=1S/C14H13NO4S/c16-12-5-6-14(13(17)7-12)20(18,19)15-8-10-3-1-2-4-11(10)9-15/h1-7,16-17H,8-9H2 | | Definition date: | 2013-09-13 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzene-1,3-diol |
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 | | PV8 | | Name: | 4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol | | Formula: | C14 H13 N O5 S | | SMILES: | O=S(=O)(c1ccc(O)cc1O)N3Cc2ccc(O)cc2C3 | | InChi: | InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2 | | Definition date: | 2013-09-13 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol |
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 | | ROE | | Name: | 5-[2-(6-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)CCc3cc2ccc(OC)cc2cc3 | | InChi: | InChI=1S/C18H16N2O5/c1-25-13-6-5-11-8-10(2-4-12(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: | 2013-01-08 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 5-[2-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid |
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 | | AQ3 | | Name: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine | | Formula: | C17 H22 N3 O8 P | | SMILES: | O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CNc2ccccc2O | | InChi: | InChI=1S/C17H22N3O8P/c1-10-16(22)12(11(6-18-10)9-28-29(25,26)27)7-19-14(17(23)24)8-20-13-4-2-3-5-15(13)21/h2-6,14,19-22H,7-9H2,1H3,(H,23,24)(H2,25,26,27)/t14-/m1/s1 | | Definition date: | 2013-05-20 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-3-[(2-hydroxyphenyl)amino]-D-alanine |
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 | | 2EY | | Name: | 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one | | Formula: | C19 H15 Cl N4 O2 | | SMILES: | O=C4Nc1ccccc1C(OC(c3nnn(c2ccc(Cl)cc2)c3)C)=C4 | | InChi: | InChI=1S/C19H15ClN4O2/c1-12(17-11-24(23-22-17)14-8-6-13(20)7-9-14)26-18-10-19(25)21-16-5-3-2-4-15(16)18/h2-12H,1H3,(H,21,25)/t12-/m1/s1 | | Definition date: | 2013-10-03 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 4-{(1R)-1-[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]ethoxy}quinolin-2(1H)-one |
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 | | 2F1 | | Name: | 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea | | Formula: | C19 H21 Br N2 O | | SMILES: | Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2 | | InChi: | InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23) | | Definition date: | 2013-10-03 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea |
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 | | 2J5 | | Name: | 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol | | Formula: | C13 H14 N2 O | | SMILES: | Oc1c(cccc1)CNc2ncccc2C | | InChi: | InChI=1S/C13H14N2O/c1-10-5-4-8-14-13(10)15-9-11-6-2-3-7-12(11)16/h2-8,16H,9H2,1H3,(H,14,15) | | Definition date: | 2013-10-25 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 2-{[(3-methylpyridin-2-yl)amino]methyl}phenol |
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 | | 2J6 | | Name: | 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol | | Formula: | C16 H13 F N4 O | | SMILES: | Fc1ccc(c(O)c1)CNc2ncccc2c3ncccn3 | | InChi: | InChI=1S/C16H13FN4O/c17-12-5-4-11(14(22)9-12)10-21-16-13(3-1-6-18-16)15-19-7-2-8-20-15/h1-9,22H,10H2,(H,18,21) | | Definition date: | 2013-10-25 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | 5-fluoro-2-({[3-(pyrimidin-2-yl)pyridin-2-yl]amino}methyl)phenol |
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 | | 1JO | | Name: | D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine | | Formula: | C20 H29 N3 O6 S | | SMILES: | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSCCCCc1ccccc1 | | InChi: | InChI=1S/C20H29N3O6S/c21-15(20(28)29)9-10-17(24)23-16(19(27)22-12-18(25)26)13-30-11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13,21H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t15-,16+/m1/s1 | | Definition date: | 2013-02-19 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | D-gamma-glutamyl-S-(4-phenylbutyl)-L-cysteinylglycine |
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 | | 1JP | | Name: | D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide | | Formula: | C20 H27 N3 O7 S | | SMILES: | O=C(O)C(N)CCC(=O)NC(C(=O)/N=CC(=O)O)CSCC(O)CCc1ccccc1 | | InChi: | InChI=1S/C20H27N3O7S/c21-15(20(29)30)8-9-17(25)23-16(19(28)22-10-18(26)27)12-31-11-14(24)7-6-13-4-2-1-3-5-13/h1-5,10,14-16,24H,6-9,11-12,21H2,(H,23,25)(H,26,27)(H,29,30)/b22-10-/t14-,15-,16+/m1/s1 | | Definition date: | 2013-02-19 | | Last modified: | 2013-12-27 | | Release date: | 2014-01-01 | | Identifier: | D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide |
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