 | | LTQ | | Name: | (4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide | | Formula: | C16 H21 N5 O4 S2 | | SMILES: | O=C(NO)C1CSCN1S(=O)(N2CCN(CC2)c3c(cc(cc3)C#N)C)=O | | InChi: | InChI=1S/C16H21N5O4S2/c1-12-8-13(9-17)2-3-14(12)19-4-6-20(7-5-19)27(24,25)21-11-26-10-15(21)16(22)18-23/h2-3,8,15,23H,4-7,10-11H2,1H3,(H,18,22)/t15-/m1/s1 | | Definition date: | 2015-08-04 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (4S)-3-{[4-(4-cyano-2-methylphenyl)piperazin-1-yl]sulfonyl}-N-hydroxy-1,3-thiazolidine-4-carboxamide |
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 | | 1UC | | Name: | (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid | | Formula: | C7 H7 N O5 | | SMILES: | O=C(O)C(=C(/C=CC=O)C(=O)O)/N | | InChi: | InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1+,5-4+ | | Definition date: | 2013-06-05 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (2E)-2-amino-3-[(1E)-3-oxoprop-1-en-1-yl]but-2-enedioic acid |
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 | | 43Z | | Name: | Optactamide | | Formula: | C13 H15 Cl F N O3 | | SMILES: | O=C(NCc1cccc(F)c1Cl)C2CC(O)C(O)C2 | | InChi: | InChI=1S/C13H15ClFNO3/c14-12-7(2-1-3-9(12)15)6-16-13(19)8-4-10(17)11(18)5-8/h1-3,8,10-11,17-18H,4-6H2,(H,16,19)/t8-,10+,11- | | Definition date: | 2015-02-03 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (1r,3R,4S)-N-(2-chloro-3-fluorobenzyl)-3,4-dihydroxycyclopentanecarboxamide |
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 | | 5A6 | | Name: | (2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid | | Formula: | C11 H20 N4 O3 | | SMILES: | O=C(C(N)CCc1nnc(CCCCCN)o1)O | | InChi: | InChI=1S/C11H20N4O3/c12-7-3-1-2-4-9-14-15-10(18-9)6-5-8(13)11(16)17/h8H,1-7,12-13H2,(H,16,17)/t8-/m0/s1 | | Definition date: | 2015-08-28 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (2S)-2-amino-4-[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]butanoic acid |
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 | | OTF | | Name: | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide | | Formula: | C20 H15 F2 N3 O2 | | SMILES: | ONC(=O)[C]1(F)[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4 | | InChi: | InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1 | | Definition date: | 2015-05-22 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide |
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 | | 50R | | Name: | 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide | | Formula: | C15 H11 I N2 O2 S | | SMILES: | c1(C(NC)=O)sc2cncc(c2c1)Oc3ccc(cc3)I | | InChi: | InChI=1S/C15H11IN2O2S/c1-17-15(19)13-6-11-12(7-18-8-14(11)21-13)20-10-4-2-9(16)3-5-10/h2-8H,1H3,(H,17,19) | | Definition date: | 2015-07-08 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide |
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 | | 5Y2 | | Name: | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide | | Formula: | C19 H19 N7 O | | SMILES: | CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1C | | InChi: | InChI=1S/C19H19N7O/c1-11-3-4-15(7-16(11)22-12(2)27)23-17-8-18(24-14-5-6-14)26-19(25-17)13(9-20)10-21-26/h3-4,7-8,10,14,24H,5-6H2,1-2H3,(H,22,27)(H,23,25) | | Definition date: | 2016-01-03 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide |
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 | | 5Y3 | | Name: | ~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide | | Formula: | C21 H25 N9 O | | SMILES: | CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O | | InChi: | InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28) | | Definition date: | 2016-01-03 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | ~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide |
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 | | 5Y4 | | Name: | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide | | Formula: | C23 H29 N9 O | | SMILES: | CN(C)CCN(C)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O | | InChi: | InChI=1S/C23H29N9O/c1-15(33)26-19-11-18(7-8-20(19)31(4)10-9-30(2)3)27-21-12-22(28-17-5-6-17)32-23(29-21)16(13-24)14-25-32/h7-8,11-12,14,17,28H,5-6,9-10H2,1-4H3,(H,26,33)(H,27,29) | | Definition date: | 2016-01-03 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | ~{N}-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-[2-(dimethylamino)ethyl-methyl-amino]phenyl]ethanamide |
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 | | 62V | | Name: | 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine | | Formula: | C18 H13 Cl N2 O | | SMILES: | c1c(ccc(c1)Cl)C=2c4c(c3c(CN=2)onc3C)cccc4 | | InChi: | InChI=1S/C18H13ClN2O/c1-11-17-14-4-2-3-5-15(14)18(20-10-16(17)22-21-11)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3 | | Definition date: | 2016-01-18 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine |
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 | | 64A | | Name: | {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid | | Formula: | C13 H16 N2 O7 | | SMILES: | C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=O)O)C(=O)O)C2 | | InChi: | InChI=1S/C13H16N2O7/c1-6-5-15(13(21)14-10(6)16)7-2-3-8(4-7)22-9(11(17)18)12(19)20/h5,7-9H,2-4H2,1H3,(H,17,18)(H,19,20)(H,14,16,21)/t7-,8+/m1/s1 | | Definition date: | 2016-01-24 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid |
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 | | 5SZ | | Name: | 6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one | | Formula: | C20 H15 F N6 O2 | | SMILES: | C[CH](N1C=Cc2ncccc2C1=O)c3nnc4n3cc(cc4F)c5onc(C)c5 | | InChi: | InChI=1S/C20H15FN6O2/c1-11-8-17(29-25-11)13-9-15(21)19-24-23-18(27(19)10-13)12(2)26-7-5-16-14(20(26)28)4-3-6-22-16/h3-10,12H,1-2H3/t12-/m1/s1 | | Definition date: | 2015-11-25 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | 6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one |
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 | | 5T1 | | Name: | 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one | | Formula: | C23 H22 F N7 O3 | | SMILES: | COCCOc1cnc2C=CN([CH](C)c3nnc4n3cc(cc4F)c5cnn(C)c5)C(=O)c2c1 | | InChi: | InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3/t14-/m1/s1 | | Definition date: | 2015-11-25 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one |
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 | | 4LH | | Name: | N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide | | Formula: | C26 H30 Cl N7 O2 | | SMILES: | c3(Nc1c(OC)cc(cc1)N2CCN(C)CC2)ncc(c(n3)NCc4cc(NC(/C=C)=O)ccc4)Cl | | InChi: | InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32) | | Definition date: | 2015-04-10 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide |
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 | | RSQ | | Name: | 5-formylcytidine 5'-(dihydrogen phosphate) | | Formula: | C10 H14 N3 O9 P | | SMILES: | P(O)(O)(OCC2C(C(C(N1C(N=C(N)C(C=O)=C1)=O)O2)O)O)=O | | InChi: | InChI=1S/C10H14N3O9P/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(22-9)3-21-23(18,19)20/h1-2,5-7,9,15-16H,3H2,(H2,11,12,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1 | | Definition date: | 2010-01-25 | | Last modified: | 2016-02-04 | | Identifier: | 5-formylcytidine 5'-(dihydrogen phosphate) |
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 | | 7Y6 | | Name: | 4-chloranyl-N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide | | Formula: | C21 H24 Cl N3 O3 | | SMILES: | Clc3cc(OC1CCNCC1)c(C(=O)NC(=[N@H])Cc2cccc(OC)c2)cc3 | | InChi: | InChI=1S/C21H24ClN3O3/c1-27-17-4-2-3-14(11-17)12-20(23)25-21(26)18-6-5-15(22)13-19(18)28-16-7-9-24-10-8-16/h2-6,11,13,16,24H,7-10,12H2,1H3,(H2,23,25,26) | | Definition date: | 2013-10-10 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | 4-chloro-N-[(1E)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)benzamide |
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 | | 80O | | Name: | N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-pyridine-3-carboxamide | | Formula: | C20 H24 N4 O3 | | SMILES: | O=C(NC(=[N@H])Cc1cccc(OC)c1)c2c(nccc2)OC3CCNCC3 | | InChi: | InChI=1S/C20H24N4O3/c1-26-16-5-2-4-14(12-16)13-18(21)24-19(25)17-6-3-9-23-20(17)27-15-7-10-22-11-8-15/h2-6,9,12,15,22H,7-8,10-11,13H2,1H3,(H2,21,24,25) | | Definition date: | 2013-10-10 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | N-[(1Z)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)pyridine-3-carboxamide |
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 | | 841 | | Name: | ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide | | Formula: | C16 H24 N4 O | | SMILES: | O=C(NCC1CCN(CC1)c2ccccn2)N3CCCC3 | | InChi: | InChI=1S/C16H24N4O/c21-16(20-9-3-4-10-20)18-13-14-6-11-19(12-7-14)15-5-1-2-8-17-15/h1-2,5,8,14H,3-4,6-7,9-13H2,(H,18,21) | | Definition date: | 2015-11-26 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | ~{N}-[(1-pyridin-2-ylpiperidin-4-yl)methyl]pyrrolidine-1-carboxamide |
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 | | 31A | | Name: | N-[2-(3-methoxyphenyl)ethanimidoyl]-2-piperidin-4-yloxy-benzamide | | Formula: | C21 H25 N3 O3 | | SMILES: | O=C(c2c(OC1CCNCC1)cccc2)NC(=[N@H])Cc3cccc(OC)c3 | | InChi: | InChI=1S/C21H25N3O3/c1-26-17-6-4-5-15(13-17)14-20(22)24-21(25)18-7-2-3-8-19(18)27-16-9-11-23-12-10-16/h2-8,13,16,23H,9-12,14H2,1H3,(H2,22,24,25) | | Definition date: | 2013-10-10 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | N-[(1E)-2-(3-methoxyphenyl)ethanimidoyl]-2-(piperidin-4-yloxy)benzamide |
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 | | 1N2 | | Name: | 1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione | | Formula: | C10 H12 N2 O4 | | SMILES: | O=C1CCC(N1CCN2C(=O)CCC2=O)=O | | InChi: | InChI=1S/C10H12N2O4/c13-7-1-2-8(14)11(7)5-6-12-9(15)3-4-10(12)16/h1-6H2 | | Definition date: | 2015-08-06 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | 1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione |
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 | | 44E | | Name: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate | | Formula: | C15 H29 O8 P | | SMILES: | O=C(OC(COP(=O)(O)O)COC(=O)CCCCC)CCCCC | | InChi: | InChI=1S/C15H29O8P/c1-3-5-7-9-14(16)21-11-13(12-22-24(18,19)20)23-15(17)10-8-6-4-2/h13H,3-12H2,1-2H3,(H2,18,19,20)/t13-/m1/s1 | | Definition date: | 2015-02-03 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate |
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 | | 44G | | Name: | (2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate | | Formula: | C18 H35 O10 P | | SMILES: | O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CCCCC | | InChi: | InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m1/s1 | | Definition date: | 2015-02-03 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | (2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate |
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 | | 456 | | Name: | N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide | | Formula: | C13 H15 N5 O2 S | | SMILES: | O=C(Nc1nc3c(s1)CN(c2nc(OC)cnc2)CC3)C | | InChi: | InChI=1S/C13H15N5O2S/c1-8(19)15-13-16-9-3-4-18(7-10(9)21-13)11-5-14-6-12(17-11)20-2/h5-6H,3-4,7H2,1-2H3,(H,15,16,19) | | Definition date: | 2015-02-06 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | N-[5-(6-methoxypyrazin-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide |
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 | | 54X | | Name: | 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one | | Formula: | C10 H6 N2 O S2 | | SMILES: | O=C1N=CNc2scc(c12)c3cccs3 | | InChi: | InChI=1S/C10H6N2OS2/c13-9-8-6(7-2-1-3-14-7)4-15-10(8)12-5-11-9/h1-5H,(H,11,12,13) | | Definition date: | 2015-07-24 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one |
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 | | 55D | | Name: | 2-(butanoylamino)thiophene-3-carboxamide | | Formula: | C9 H12 N2 O2 S | | SMILES: | O=C(CCC)Nc1sccc1C(N)=O | | InChi: | InChI=1S/C9H12N2O2S/c1-2-3-7(12)11-9-6(8(10)13)4-5-14-9/h4-5H,2-3H2,1H3,(H2,10,13)(H,11,12) | | Definition date: | 2015-07-28 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | 2-(butanoylamino)thiophene-3-carboxamide |
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