 | | WS2 | | Name: | 6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide | | Formula: | C22 H28 N4 O12 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO | | InChi: | InChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12-,14-,15+,16+,17-,18+,20-,21-/m1/s1 | | Definition date: | 2013-08-16 | | Last modified: | 2015-02-25 | | Release date: | 2013-09-11 | | Identifier: | 5'-deoxy-5'-[({6-[(beta-D-talopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine |
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 | | WC1 | | Name: | (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid) | | Formula: | C21 H27 N O6 P2 | | SMILES: | O=P(O)(O)C(P(=O)(O)O)Cc2c1cc(ccc1nc2C(C)C(C)C)c3ccccc3 | | InChi: | InChI=1S/C21H27NO6P2/c1-13(2)14(3)21-18(12-20(29(23,24)25)30(26,27)28)17-11-16(9-10-19(17)22-21)15-7-5-4-6-8-15/h4-11,13-14,20,22H,12H2,1-3H3,(H2,23,24,25)(H2,26,27,28)/t14-/m0/s1 | | Definition date: | 2014-08-05 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | (2-{2-[(2S)-3-methylbutan-2-yl]-5-phenyl-1H-indol-3-yl}ethane-1,1-diyl)bis(phosphonic acid) |
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 | | YUK | | Name: | 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide | | Formula: | C31 H29 N5 O2 | | SMILES: | O=C(N)c2ccc(cc2NC1CCC(O)CC1)c4nccc3c(cccc34)n5cc(nc5)c6ccccc6 | | InChi: | InChI=1S/C31H29N5O2/c32-31(38)26-14-9-21(17-27(26)35-22-10-12-23(37)13-11-22)30-25-7-4-8-29(24(25)15-16-33-30)36-18-28(34-19-36)20-5-2-1-3-6-20/h1-9,14-19,22-23,35,37H,10-13H2,(H2,32,38)/t22-,23- | | Definition date: | 2014-02-05 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide |
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 | | KTC | | Name: | 10-oxooctadecanoic acid | | Formula: | C18 H34 O3 | | SMILES: | O=C(O)CCCCCCCCC(=O)CCCCCCCC | | InChi: | InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21) | | Definition date: | 2014-06-20 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | 10-oxooctadecanoic acid |
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 | | M8A | | Name: | benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate | | Formula: | C22 H24 N2 O4 | | SMILES: | O=CCCc1ccc(cc1)NC(=O)C3N(C(=O)OCc2ccccc2)CCC3 | | InChi: | InChI=1S/C22H24N2O4/c25-15-5-8-17-10-12-19(13-11-17)23-21(26)20-9-4-14-24(20)22(27)28-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,15,20H,4-5,8-9,14,16H2,(H,23,26)/t20-/m1/s1 | | Definition date: | 2014-08-27 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate |
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 | | 3ZG | | Name: | 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea | | Formula: | C16 H18 N4 O2 | | SMILES: | O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3 | | InChi: | InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22) | | Definition date: | 2014-12-17 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | 1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea |
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 | | 43T | | Name: | 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide | | Formula: | C24 H29 F N4 O2 | | SMILES: | O=C(NC(c1ccccc1)C)c2cc(cc(F)c2)CN3C(=NC(CC3=O)(C)C(C)C)N | | InChi: | InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1 | | Definition date: | 2015-01-30 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide |
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 | | 3TE | | Name: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide | | Formula: | C22 H20 N4 O S2 | | SMILES: | O=C(Nc1ncc(s1)Cc3c2ccccc2ccc3)CSc4nc(cc(n4)C)C | | InChi: | InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27) | | Definition date: | 2014-10-23 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide |
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 | | 3GF | | Name: | 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine | | Formula: | C24 H23 N5 | | SMILES: | n4nc(c2cc1ccccc1cc2)c(c3ccncc3)cc4N5CCN(C)CC5 | | InChi: | InChI=1S/C24H23N5/c1-28-12-14-29(15-13-28)23-17-22(19-8-10-25-11-9-19)24(27-26-23)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3 | | Definition date: | 2014-08-15 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | 6-(4-methylpiperazin-1-yl)-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine |
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 | | RW2 | | Name: | (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid | | Formula: | C15 H19 N2 O9 P | | SMILES: | O=C(O)C2=C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C(=O)O)C2 | | InChi: | InChI=1S/C15H19N2O9P/c1-7-13(18)11(9(4-16-7)6-26-27(23,24)25)5-17-12-3-8(14(19)20)2-10(12)15(21)22/h4,8,17-18H,2-3,5-6H2,1H3,(H,19,20)(H,21,22)(H2,23,24,25)/t8-/m0/s1 | | Definition date: | 2015-02-10 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | (1S)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopent-3-ene-1,3-dicarboxylic acid |
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 | | CWK | | Name: | 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile | | Formula: | C19 H18 Cl N O6 | | SMILES: | N#Cc1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3 | | InChi: | InChI=1S/C19H18ClNO6/c20-13-7-12(11-3-1-10(8-21)2-4-11)5-6-14(13)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-7,15-19,22-25H,9H2/t15-,16-,17+,18+,19+/m1/s1 | | Definition date: | 2014-03-10 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile |
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 | | CWX | | Name: | 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide | | Formula: | C19 H23 N O8 S | | SMILES: | O=S(=O)(NC)c1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)cc3 | | InChi: | InChI=1S/C19H23NO8S/c1-20-29(25,26)14-8-4-12(5-9-14)11-2-6-13(7-3-11)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18-,19+/m1/s1 | | Definition date: | 2014-03-10 | | Last modified: | 2015-02-20 | | Release date: | 2015-02-25 | | Identifier: | 4'-(alpha-D-glucopyranosyloxy)-N-methylbiphenyl-4-sulfonamide |
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 | | 0AC | | Name: | (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid | | Formula: | C12 H17 N O3 | | SMILES: | O=C(O)CCC(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C12H17NO3/c13-10(11(14)6-7-12(15)16)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8,13H2,(H,15,16)/t10-,11-/m0/s1 | | Definition date: | 2007-11-10 | | Last modified: | 2015-02-18 | | Identifier: | (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid |
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 | | FOG | | Name: | (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid | | Formula: | C12 H17 N O3 | | SMILES: | O=C(O)CCC(O)C(N)Cc1ccccc1 | | InChi: | InChI=1S/C12H17NO3/c13-10(11(14)6-7-12(15)16)8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8,13H2,(H,15,16)/t10-,11-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2015-02-18 | | Identifier: | (4S,5S)-5-amino-4-hydroxy-6-phenylhexanoic acid |
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 | | 3X5 | | Name: | (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal | | Formula: | C29 H34 N4 O2 | | SMILES: | O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5 | | InChi: | InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27-,28+/m0/s1 | | Definition date: | 2014-12-03 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
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 | | 3Y3 | | Name: | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea | | Formula: | C27 H26 Cl2 N8 O | | SMILES: | Clc1cc(c(cc1)CN)CNC(=O)NC(c4nc(c2ccc3c(c2)nnc3N)c(Cl)n4)Cc5ccccc5 | | InChi: | InChI=1S/C27H26Cl2N8O/c28-19-8-6-17(13-30)18(11-19)14-32-27(38)33-22(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-7-9-20-21(12-16)36-37-25(20)31/h1-9,11-12,22H,10,13-14,30H2,(H,34,35)(H3,31,36,37)(H2,32,33,38)/t22-/m0/s1 | | Definition date: | 2014-12-09 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[2-(aminomethyl)-5-chlorobenzyl]urea |
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 | | 3Y4 | | Name: | methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate | | Formula: | C29 H26 Cl2 N8 O3 | | SMILES: | O=C(OC)Nc1ccc(cc1)c2c(Cl)nc(n2)C(NC(=O)CCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5 | | InChi: | InChI=1S/C29H26Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-8,10-13,16-17,23H,9,14-15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/t23-/m0/s1 | | Definition date: | 2014-12-09 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate |
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 | | 3Y5 | | Name: | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea | | Formula: | C27 H23 Cl2 N11 O | | SMILES: | Clc2cc(c(n1nnnc1)cc2)CNC(=O)NC(c5nc(c3ccc4c(c3)nnc4N)c(Cl)n5)Cc6ccccc6 | | InChi: | InChI=1S/C27H23Cl2N11O/c28-18-7-9-22(40-14-32-38-39-40)17(11-18)13-31-27(41)33-21(10-15-4-2-1-3-5-15)26-34-23(24(29)35-26)16-6-8-19-20(12-16)36-37-25(19)30/h1-9,11-12,14,21H,10,13H2,(H,34,35)(H3,30,36,37)(H2,31,33,41)/t21-/m0/s1 | | Definition date: | 2014-12-09 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | 1-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)benzyl]urea |
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 | | 3YU | | Name: | (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide | | Formula: | C28 H23 Cl N10 O | | SMILES: | Clc2cc(c(n1nnnc1)cc2)C=CC(=O)NC(c5nc(c3ccc4c(c3)nnc4N)cn5)Cc6ccccc6 | | InChi: | InChI=1S/C28H23ClN10O/c29-20-8-10-25(39-16-32-37-38-39)19(13-20)7-11-26(40)33-23(12-17-4-2-1-3-5-17)28-31-15-24(34-28)18-6-9-21-22(14-18)35-36-27(21)30/h1-11,13-16,23H,12H2,(H,31,34)(H,33,40)(H3,30,35,36)/b11-7+/t23-/m0/s1 | | Definition date: | 2014-12-10 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide |
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 | | 3SQ | | Name: | 4-(4-fluorophenyl)-1H-imidazole | | Formula: | C9 H7 F N2 | | SMILES: | Fc2ccc(c1ncnc1)cc2 | | InChi: | InChI=1S/C9H7FN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12) | | Definition date: | 2014-10-20 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | 4-(4-fluorophenyl)-1H-imidazole |
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 | | 36Y | | Name: | 4-(4-bromophenyl)-1H-imidazole | | Formula: | C9 H7 Br N2 | | SMILES: | Brc2ccc(c1ncnc1)cc2 | | InChi: | InChI=1S/C9H7BrN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12) | | Definition date: | 2014-06-27 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | 4-(4-bromophenyl)-1H-imidazole |
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 | | 3A7 | | Name: | (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal | | Formula: | C23 H29 Br N4 O2 | | SMILES: | Brc1ccc(cc1)C(=O)N3C(CC2C(CCCC2)C3)CNC(C=O)Cc4cncn4 | | InChi: | InChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21+,22+/m1/s1 | | Definition date: | 2014-07-15 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
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 | | 3BL | | Name: | (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal | | Formula: | C29 H34 N4 O2 | | SMILES: | O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5 | | InChi: | InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1 | | Definition date: | 2014-07-18 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
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 | | TOD | | Name: | (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid | | Formula: | C16 H22 N2 O6 | | SMILES: | O=C(NO)C(O)C(C(=O)NC(C(=O)O)c1ccccc1)CC(C)C | | InChi: | InChI=1S/C16H22N2O6/c1-9(2)8-11(13(19)15(21)18-24)14(20)17-12(16(22)23)10-6-4-3-5-7-10/h3-7,9,11-13,19,24H,8H2,1-2H3,(H,17,20)(H,18,21)(H,22,23)/t11-,12+,13+/m1/s1 | | Definition date: | 2014-12-02 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid |
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 | | 70X | | Name: | N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide | | Formula: | C23 H28 N4 O2 | | SMILES: | O=C(NCc1ccccc1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C)C | | InChi: | InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1 | | Definition date: | 2015-02-10 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide |
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