 | | 24R | | Name: | N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide | | Formula: | C21 H23 N7 O S | | SMILES: | O=C(c4scc(c3cnn2cc(c1cn(nc1)C)cnc23)c4)NC5CCCCC5N | | InChi: | InChI=1S/C21H23N7OS/c1-27-10-15(8-24-27)14-7-23-20-16(9-25-28(20)11-14)13-6-19(30-12-13)21(29)26-18-5-3-2-4-17(18)22/h6-12,17-18H,2-5,22H2,1H3,(H,26,29)/t17-,18+/m1/s1 | | Definition date: | 2011-06-16 | | Last modified: | 2016-02-12 | | Release date: | 2016-02-17 | | Identifier: | N-[(1S,2R)-2-aminocyclohexyl]-4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide |
|
 | | QUW | | Name: | 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide | | Formula: | C21 H22 F2 N4 O4 | | SMILES: | NC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncc(CCCCCO)cc13 | | InChi: | InChI=1S/C21H22F2N4O4/c22-14-6-5-13(16(23)9-14)11-26-20(29)17-18(24)15-8-12(4-2-1-3-7-28)10-25-19(15)27(31)21(17)30/h5-6,8-10,28,31H,1-4,7,11,24H2,(H,26,29) | | Definition date: | 2015-12-22 | | Last modified: | 2016-02-12 | | Release date: | 2016-02-17 | | Identifier: | 4-azanyl-N-[[2,4-bis(fluoranyl)phenyl]methyl]-1-oxidanyl-2-oxidanylidene-6-(5-oxidanylpentyl)-1,8-naphthyridine-3-carboxamide |
|
 | | VQI | | Name: | (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid | | Formula: | C23 H27 N O3 | | SMILES: | CC(C)CN1CCc2cc(O)c(C)cc2[CH]1c3ccc(C=CC(O)=O)cc3 | | InChi: | InChI=1S/C23H27NO3/c1-15(2)14-24-11-10-19-13-21(25)16(3)12-20(19)23(24)18-7-4-17(5-8-18)6-9-22(26)27/h4-9,12-13,15,23,25H,10-11,14H2,1-3H3,(H,26,27)/b9-6+/t23-/m1/s1 | | Definition date: | 2015-12-14 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (E)-3-[4-[(1R)-7-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid |
|
 | | Z6X | | Name: | 3-oxotetradecanoic acid | | Formula: | C14 H26 O3 | | SMILES: | O=C(CCCCCCCCCCC)CC(=O)O | | InChi: | InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h2-12H2,1H3,(H,16,17) | | Definition date: | 2012-12-17 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | 3-oxotetradecanoic acid |
|
 | | XNL | | Name: | (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol | | Formula: | C19 H22 N2 O | | SMILES: | O[CH](Cn1c2ccccc2c3ccncc13)C4CCCCC4 | | InChi: | InChI=1S/C19H22N2O/c22-19(14-6-2-1-3-7-14)13-21-17-9-5-4-8-15(17)16-10-11-20-12-18(16)21/h4-5,8-12,14,19,22H,1-3,6-7,13H2/t19-/m0/s1 | | Definition date: | 2015-11-19 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (1~{R})-1-cyclohexyl-2-pyrido[3,4-b]indol-9-yl-ethanol |
|
 | | J0W | | Name: | (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID | | Formula: | C23 H27 N O3 | | SMILES: | CC(C)CN1CCc2cc(O)ccc2[C]1(C)c3ccc(C=CC(O)=O)cc3 | | InChi: | InChI=1S/C23H27NO3/c1-16(2)15-24-13-12-18-14-20(25)9-10-21(18)23(24,3)19-7-4-17(5-8-19)6-11-22(26)27/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1 | | Definition date: | 2015-12-14 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (E)-3-[4-[(1R)-1-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid |
|
 | | GQD | | Name: | (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid | | Formula: | C23 H27 N O3 | | SMILES: | CC(C)CN1[CH](C)Cc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3 | | InChi: | InChI=1S/C23H27NO3/c1-15(2)14-24-16(3)12-19-13-20(25)9-10-21(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,13,15-16,23,25H,12,14H2,1-3H3,(H,26,27)/b11-6+/t16-,23-/m1/s1 | | Definition date: | 2015-12-14 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (E)-3-[4-[(1R,3R)-3-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 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 |
|
 | | 7QN | | Name: | (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid | | Formula: | C23 H27 N O3 | | SMILES: | CC(C)CN1CCc2c(C)c(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3 | | InChi: | InChI=1S/C23H27NO3/c1-15(2)14-24-13-12-19-16(3)21(25)10-9-20(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,15,23,25H,12-14H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1 | | Definition date: | 2015-12-14 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (E)-3-[4-[(1R)-5-methyl-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid |
|
 | | QHG | | Name: | (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID | | Formula: | C22 H25 N O3 | | SMILES: | CC(C)CN1CCc2cc(O)ccc2[CH]1c3ccc(C=CC(O)=O)cc3 | | InChi: | InChI=1S/C22H25NO3/c1-15(2)14-23-12-11-18-13-19(24)8-9-20(18)22(23)17-6-3-16(4-7-17)5-10-21(25)26/h3-10,13,15,22,24H,11-12,14H2,1-2H3,(H,25,26)/b10-5+/t22-/m1/s1 | | Definition date: | 2015-12-14 | | Last modified: | 2016-02-05 | | Release date: | 2016-02-10 | | Identifier: | (E)-3-[4-[(1R)-2-(2-methylpropyl)-6-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid |
|
 | | 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) |
|
 | | 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 |
|
 | | 4JX | | Name: | N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide | | Formula: | C19 H24 N4 O2 | | SMILES: | Cc5cc(C)n1c(c(cn1)C(NC2C4CC3CC(CC2C3)(C4)O)=O)n5 | | InChi: | InChI=1S/C19H24N4O2/c1-10-3-11(2)23-17(21-10)15(9-20-23)18(24)22-16-13-4-12-5-14(16)8-19(25,6-12)7-13/h3,9,12-14,16,25H,4-8H2,1-2H3,(H,22,24)/t12-,13-,14+,16-,19- | | Definition date: | 2015-03-24 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide |
|
 | | 4LO | | Name: | N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | | Formula: | C30 H39 N7 O3 S | | SMILES: | CC(C)Oc1c(cc(C)c(c1)C2CCN(C)CC2)Nc5nc(Nc3c(cccc3)S(=O)(=O)C(C)C)c4cnnc4n5 | | InChi: | InChI=1S/C30H39N7O3S/c1-18(2)40-26-16-22(21-11-13-37(6)14-12-21)20(5)15-25(26)33-30-34-28(23-17-31-36-29(23)35-30)32-24-9-7-8-10-27(24)41(38,39)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H3,31,32,33,34,35,36) | | Definition date: | 2015-04-12 | | Last modified: | 2016-01-29 | | Release date: | 2016-02-03 | | Identifier: | N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine |
|
 | | 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 |
|
