| 70Y | Name: | (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one | Formula: | C25 H30 N4 O2 | SMILES: | O=C4N(c1cc(ccc1)CN2C(=[N@H])NC(CC2=O)(C)C(C)C)CC(c3ccccc3)C4 | InChi: | InChI=1S/C25H30N4O2/c1-17(2)25(3)14-23(31)29(24(26)27-25)15-18-8-7-11-21(12-18)28-16-20(13-22(28)30)19-9-5-4-6-10-19/h4-12,17,20H,13-16H2,1-3H3,(H2,26,27)/t20-,25-/m0/s1 | Definition date: | 2015-02-10 | Last modified: | 2015-02-13 | Release date: | 2015-02-18 | Identifier: | (2Z,6S)-2-imino-6-methyl-3-{3-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]benzyl}-6-(propan-2-yl)tetrahydropyrimidin-4(1H)-one |
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| 3KQ | Name: | N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide | Formula: | C24 H22 Cl2 N2 O5 | SMILES: | Clc1c(c(Cl)cnc1)CC(=O)c3ccc(OC)c(OC)c3OCC(=O)NCc2ccccc2 | InChi: | InChI=1S/C24H22Cl2N2O5/c1-31-21-9-8-16(20(29)10-17-18(25)12-27-13-19(17)26)23(24(21)32-2)33-14-22(30)28-11-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,28,30) | Definition date: | 2014-09-05 | Last modified: | 2015-02-12 | Release date: | 2014-10-08 | Identifier: | N-benzyl-2-{6-[(3,5-dichloropyridin-4-yl)acetyl]-2,3-dimethoxyphenoxy}acetamide |
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| J4X | Name: | 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide | Formula: | C22 H18 N6 O | SMILES: | O=C(Nc1ccccc1)c4cc(Nc2ncccn2)c3cc(C(=[N@H])N)ccc3c4 | InChi: | InChI=1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28) | Definition date: | 2014-02-26 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide |
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| ZBF | Name: | L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine | Formula: | C20 H24 N4 O8 | SMILES: | O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CCC(=O)N(O)c1cc(C#C)ccc1 | InChi: | InChI=1S/C20H24N4O8/c1-2-12-4-3-5-13(10-12)24(32)17(26)9-7-15(19(29)22-11-18(27)28)23-16(25)8-6-14(21)20(30)31/h1,3-5,10,14-15,32H,6-9,11,21H2,(H,22,29)(H,23,25)(H,27,28)(H,30,31)/t14-,15-/m0/s1 | Definition date: | 2014-05-19 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | L-gamma-glutamyl-N-(3-ethynylphenyl)-N-hydroxy-L-glutaminylglycine |
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| XJ8 | Name: | N-[(1S)-2-[(2-amino-5-quinolyl)methylamino]-1-benzyl-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide | Formula: | C29 H25 N5 O4 | SMILES: | O=C(NCc2c1ccc(nc1ccc2)N)C(NC(=O)c4ccc3c(C(O)=CC(=O)N3)c4)Cc5ccccc5 | InChi: | InChI=1S/C29H25N5O4/c30-26-12-10-20-19(7-4-8-22(20)32-26)16-31-29(38)24(13-17-5-2-1-3-6-17)34-28(37)18-9-11-23-21(14-18)25(35)15-27(36)33-23/h1-12,14-15,24H,13,16H2,(H2,30,32)(H,31,38)(H,34,37)(H2,33,35,36)/t24-/m0/s1 | Definition date: | 2014-02-26 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | N-[(2S)-1-{[(2-aminoquinolin-5-yl)methyl]amino}-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide |
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| 0TU | Name: | 6-chloroquinolin-2(1H)-one | Formula: | C9 H6 Cl N O | SMILES: | Clc2ccc1c(C=CC(=O)N1)c2 | InChi: | InChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12) | Definition date: | 2014-02-25 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 6-chloroquinolin-2(1H)-one |
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| 7DM | Name: | 4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid | Formula: | C10 H7 N O4 | SMILES: | O=C(O)c2ccc1c(C(O)=CC(=O)N1)c2 | InChi: | InChI=1S/C10H7NO4/c12-8-4-9(13)11-7-2-1-5(10(14)15)3-6(7)8/h1-4H,(H,14,15)(H2,11,12,13) | Definition date: | 2014-02-26 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxylic acid |
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| MVN | Name: | 6-chloro-4-methyl-1H-quinolin-2-one | Formula: | C10 H8 Cl N O | SMILES: | Clc2ccc1c(C(=CC(=O)N1)C)c2 | InChi: | InChI=1S/C10H8ClNO/c1-6-4-10(13)12-9-3-2-7(11)5-8(6)9/h2-5H,1H3,(H,12,13) | Definition date: | 2014-02-26 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 6-chloro-4-methylquinolin-2(1H)-one |
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| 7P0 | Name: | N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide | Formula: | C28 H24 Cl N7 O4 | SMILES: | O=C2Nc1ccc(cc1C(O)=C2)C(=O)NC(C(=O)NCCc3cc(Cl)ccc3n4nnnc4)Cc5ccccc5 | InChi: | InChI=1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1 | Definition date: | 2014-02-26 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | N-[(2S)-1-({2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide |
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| 3XG | Name: | ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate | Formula: | C21 H25 N3 O3 S2 | SMILES: | O=C(OCC)CSC2=Nc1c4c(sc1C(=O)N2CCCN3CCCC3)cccc4 | InChi: | InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3 | Definition date: | 2014-12-04 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate |
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| 3YR | Name: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide | Formula: | C19 H16 F2 N4 O2 S | SMILES: | Fc1c(c(F)ccc1)c2nc(cs2)C(=O)Nc4c(OC3CCNC3)ccnc4 | InChi: | InChI=1S/C19H16F2N4O2S/c20-12-2-1-3-13(21)17(12)19-25-15(10-28-19)18(26)24-14-9-23-7-5-16(14)27-11-4-6-22-8-11/h1-3,5,7,9-11,22H,4,6,8H2,(H,24,26)/t11-/m0/s1 | Definition date: | 2014-12-10 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide |
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| 41K | Name: | (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid | Formula: | C6 H9 N O4 S | SMILES: | O=C(O)C1(SCC(C(=O)O)N1)C | InChi: | InChI=1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/t3-,6+/m0/s1 | Definition date: | 2015-01-13 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | (2R,4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid |
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| 43N | Name: | 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid | Formula: | C32 H33 Cl N4 O5 | SMILES: | O=C(O)c2c(NCC)cc(cc2Oc1cccc(Cl)c1)C(c3ccccc3)N5CCCC(N4C=C(C(=O)NC4=O)C)C5 | InChi: | InChI=1S/C32H33ClN4O5/c1-3-34-26-15-22(16-27(28(26)31(39)40)42-25-13-7-11-23(33)17-25)29(21-9-5-4-6-10-21)36-14-8-12-24(19-36)37-18-20(2)30(38)35-32(37)41/h4-7,9-11,13,15-18,24,29,34H,3,8,12,14,19H2,1-2H3,(H,39,40)(H,35,38,41)/t24-,29+/m0/s1 | Definition date: | 2015-01-29 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 2-(3-chlorophenoxy)-6-(ethylamino)-4-[(R)-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl](phenyl)methyl]benzoic acid |
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| O23 | Name: | N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide | Formula: | C21 H19 N5 O S | SMILES: | O=C(NC1CC1)c2ccc(cc2)c3cnc4c(nccn34)NCc5sccc5 | InChi: | InChI=1S/C21H19N5OS/c27-21(25-16-7-8-16)15-5-3-14(4-6-15)18-13-24-20-19(22-9-10-26(18)20)23-12-17-2-1-11-28-17/h1-6,9-11,13,16H,7-8,12H2,(H,22,23)(H,25,27) | Definition date: | 2014-10-02 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | N-cyclopropyl-4-{8-[(thiophen-2-ylmethyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide |
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| O43 | Name: | 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide | Formula: | C28 H36 N6 O2 | SMILES: | O=C(NC1CC1)c2ccc(cc2)c4cnc5c(NCC3CCOCC3)cc(nn45)NC6CCCCC6 | InChi: | InChI=1S/C28H36N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35) | Definition date: | 2014-10-02 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide |
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| 5GS | Name: | 2'-C-methyluridine 5'-(trihydrogen diphosphate) | Formula: | C10 H16 N2 O12 P2 | SMILES: | O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)(C2O)C | InChi: | InChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(4-22-26(20,21)24-25(17,18)19)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1 | Definition date: | 2014-10-30 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 2'-C-methyluridine 5'-(trihydrogen diphosphate) |
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| OTJ | Name: | Methyl N-[4-[5-chloro-2-[[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]methyl]-1H-imidazol-4-yl]phenyl]carbamate | Formula: | C22 H22 Cl2 N8 O3 | SMILES: | O=C(OC)Nc1ccc(cc1)c2nc(nc2Cl)CNC(=O)CCc3cc(Cl)ccc3N4C=NNN4 | InChi: | InChI=1S/C22H22Cl2N8O3/c1-35-22(34)27-16-6-2-13(3-7-16)20-21(24)29-18(28-20)11-25-19(33)9-4-14-10-15(23)5-8-17(14)32-12-26-30-31-32/h2-3,5-8,10,12,30-31H,4,9,11H2,1H3,(H,25,33)(H,27,34)(H,28,29) | Definition date: | 2014-02-26 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | methyl (4-{5-chloro-2-[({3-[5-chloro-2-(2,3-dihydro-1H-tetrazol-1-yl)phenyl]propanoyl}amino)methyl]-1H-imidazol-4-yl}phenyl)carbamate |
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| OTM | Name: | (2S)-2-[[(E)-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenyl-N-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]propanamide | Formula: | C26 H21 Cl N10 O2 | SMILES: | Clc2cc(c(n1nnnc1)cc2)C=CC(=O)NC(C(=O)Nc4ccc(c3nnnn3)cc4)Cc5ccccc5 | InChi: | InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/m0/s1 | Definition date: | 2014-02-26 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | Nalpha-{(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}-N-[4-(1H-tetrazol-5-yl)phenyl]-L-phenylalaninamide |
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| 6GS | Name: | 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate) | Formula: | C10 H15 F N2 O11 P2 | SMILES: | O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)(C2O)C | InChi: | InChI=1S/C10H15FN2O11P2/c1-10(11)7(15)5(4-22-26(20,21)24-25(17,18)19)23-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1 | Definition date: | 2014-10-30 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate) |
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| QNZ | Name: | (E)-3-(2-(4-cyanostyryl)-4-oxoquinazolin-3(4H)-yl)benzoic acid | Formula: | C24 H15 N3 O3 | SMILES: | O=C(O)c1cc(ccc1)N3C(=Nc2c(cccc2)C3=O)C=Cc4ccc(C#N)cc4 | InChi: | InChI=1S/C24H15N3O3/c25-15-17-10-8-16(9-11-17)12-13-22-26-21-7-2-1-6-20(21)23(28)27(22)19-5-3-4-18(14-19)24(29)30/h1-14H,(H,29,30)/b13-12+ | Definition date: | 2013-12-21 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 3-{2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3(4H)-yl}benzoic acid |
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| 3KM | Name: | 3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide | Formula: | C27 H33 N5 O4 S | SMILES: | O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)COc4cc(C(=[N@H])N)ccc4 | InChi: | InChI=1S/C27H33N5O4S/c28-13-10-19-11-14-32(15-12-19)27(33)25(18-36-23-7-3-6-22(16-23)26(29)30)31-37(34,35)24-9-8-20-4-1-2-5-21(20)17-24/h1-9,16-17,19,25,31H,10-15,18,28H2,(H3,29,30)/t25-/m0/s1 | Definition date: | 2014-09-04 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide |
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| 3SR | Name: | 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione | Formula: | C22 H30 N6 O4 | SMILES: | O=C(N3CCN(Cc2nc1N(C(=O)N(C(=O)c1n2CCC(C)C)C)C)CC3)c4occc4 | InChi: | InChI=1S/C22H30N6O4/c1-15(2)7-8-28-17(23-19-18(28)21(30)25(4)22(31)24(19)3)14-26-9-11-27(12-10-26)20(29)16-6-5-13-32-16/h5-6,13,15H,7-12,14H2,1-4H3 | Definition date: | 2014-10-20 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione |
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| 3ST | Name: | 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide | Formula: | C19 H30 N6 O3 | SMILES: | O=C2N(c1nc(n(c1C(=O)N2C)CCC(C)C)CN3CCC(C(=O)N)CC3)C | InChi: | InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26) | Definition date: | 2014-10-21 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide |
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| 3TQ | Name: | N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide | Formula: | C24 H29 N3 O3 S | SMILES: | O=S(c1ccc(cc1)CNC(=O)c3oc2cnccc2c3)C4CCN(CC(C)C)CC4 | InChi: | InChI=1S/C24H29N3O3S/c1-17(2)16-27-11-8-21(9-12-27)31(29)20-5-3-18(4-6-20)14-26-24(28)22-13-19-7-10-25-15-23(19)30-22/h3-7,10,13,15,17,21H,8-9,11-12,14,16H2,1-2H3,(H,26,28)/t31-/m1/s1 | Definition date: | 2014-10-27 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide |
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| 3U5 | Name: | 5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine | Formula: | C19 H13 N5 S | SMILES: | n1cc(sc1N)c5cc4c(c2cc3ccccc3nc2)nnc4cc5 | InChi: | InChI=1S/C19H13N5S/c20-19-22-10-17(25-19)12-5-6-16-14(8-12)18(24-23-16)13-7-11-3-1-2-4-15(11)21-9-13/h1-10H,(H2,20,22)(H,23,24) | Definition date: | 2014-10-30 | Last modified: | 2015-02-06 | Release date: | 2015-02-11 | Identifier: | 5-[3-(quinolin-3-yl)-2H-indazol-5-yl]-1,3-thiazol-2-amine |
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