 | | PFO | | Name: | 4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine | | Formula: | C22 H22 F N7 O | | SMILES: | Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C5CCN(Cc4nocc4)CC5 | | InChi: | InChI=1S/C22H22FN7O/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27) | | Definition date: | 2014-06-18 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 4-{4-(4-fluorophenyl)-1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl}pyrimidin-2-amine |
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 | | 691 | | Name: | N-(quinolin-3-yl)acetamide | | Formula: | C11 H10 N2 O | | SMILES: | O=C(C)Nc1cnc2c(c1)cccc2 | | InChi: | InChI=1S/C11H10N2O/c1-8(14)13-10-6-9-4-2-3-5-11(9)12-7-10/h2-7H,1H3,(H,13,14) | | Definition date: | 2015-03-23 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N-(quinolin-3-yl)acetamide |
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 | | D7N | | Name: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide | | Formula: | C20 H24 F3 N3 O2 | | SMILES: | NC(=O)c1cc(F)cc2CN(C3CCN(CC3)C4CCC(F)(F)CC4)C(=O)c12 | | InChi: | InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27) | | Definition date: | 2015-04-15 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 2-[1-[4,4-bis(fluoranyl)cyclohexyl]piperidin-4-yl]-6-fluoranyl-3-oxidanylidene-1H-isoindole-4-carboxamide |
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 | | 620 | | Name: | N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine | | Formula: | C15 H16 N6 O | | SMILES: | n3nnn(NCc2cc(OCc1ccccc1)ccc2)c3N | | InChi: | InChI=1S/C15H16N6O/c16-15-18-19-20-21(15)17-10-13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-9,17H,10-11H2,(H2,16,18,20) | | Definition date: | 2015-01-20 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine |
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 | | 0E1 | | Name: | (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile | | Formula: | C12 H14 N2 O2 | | SMILES: | N#Cc1cc2c(nc1O)CC(OC2)C(C)C | | InChi: | InChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)/t11-/m1/s1 | | Definition date: | 2012-08-01 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile |
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 | | 4PX | | Name: | 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione | | Formula: | C19 H18 N4 O3 | | SMILES: | n3c2N(c1ccccc1)C(=O)C=4N(C(CO)(C)C)C(=O)NC=4c2ccc3 | | InChi: | InChI=1S/C19H18N4O3/c1-19(2,11-24)23-15-14(21-18(23)26)13-9-6-10-20-16(13)22(17(15)25)12-7-4-3-5-8-12/h3-10,24H,11H2,1-2H3,(H,21,26) | | Definition date: | 2015-05-06 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 3-(1-hydroxy-2-methylpropan-2-yl)-5-phenyl-3,5-dihydro-1H-imidazo[4,5-c][1,8]naphthyridine-2,4-dione |
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 | | 4Q0 | | Name: | 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione | | Formula: | C28 H25 N3 O5 | | SMILES: | c1c5c(ccc1)C(=O)N(c2ccc(cc2)OC)C(CCN4C(=O)c3cccc(c3C4=O)OC(C)C)=N5 | | InChi: | InChI=1S/C28H25N3O5/c1-17(2)36-23-10-6-8-21-25(23)28(34)30(26(21)32)16-15-24-29-22-9-5-4-7-20(22)27(33)31(24)18-11-13-19(35-3)14-12-18/h4-14,17H,15-16H2,1-3H3 | | Definition date: | 2015-05-06 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 2-{2-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}-4-(propan-2-yloxy)-1H-isoindole-1,3(2H)-dione |
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 | | 4VD | | Name: | N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide | | Formula: | C23 H20 F N5 O2 | | SMILES: | Cc2ccc(CNC(=O)Nc1cccc(c1)F)cc2NC(=O)c4n3c(cccc3)nc4 | | InChi: | InChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31) | | Definition date: | 2015-06-05 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide |
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 | | 4WJ | | Name: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium | | Formula: | C8 H13 Br N3 | | SMILES: | c1(cnn(c1)C2CC[NH2+]CC2)Br | | InChi: | InChI=1S/C8H12BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2/p+1 | | Definition date: | 2015-06-12 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 4-(4-bromo-1H-pyrazol-1-yl)piperidinium |
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 | | 4WK | | Name: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium | | Formula: | C8 H18 N3 O2 | | SMILES: | CC(C)C(C(=O)N)NC(C([NH3+])C)=O | | InChi: | InChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/p+1/t5-,6-/m0/s1 | | Definition date: | 2015-06-12 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium |
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 | | 4XE | | Name: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium | | Formula: | C11 H22 N3 O | | SMILES: | C(=O)(CN1CC[NH2+]CC1)N2CCCCC2 | | InChi: | InChI=1S/C11H21N3O/c15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13/h12H,1-10H2/p+1 | | Definition date: | 2015-06-17 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium |
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 | | 4XF | | Name: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium | | Formula: | C8 H13 N4 O | | SMILES: | CC([NH3+])C(=O)Nc1cccc(n1)N | | InChi: | InChI=1S/C8H12N4O/c1-5(9)8(13)12-7-4-2-3-6(10)11-7/h2-5H,9H2,1H3,(H3,10,11,12,13)/p+1/t5-/m0/s1 | | Definition date: | 2015-06-17 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium |
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 | | 4YC | | Name: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium | | Formula: | C17 H25 Cl N3 O | | SMILES: | CC1[NH2+]CCN(C1)CC(=O)N2c3c(C(C2)(C)C)ccc(Cl)c3 | | InChi: | InChI=1S/C17H24ClN3O/c1-12-9-20(7-6-19-12)10-16(22)21-11-17(2,3)14-5-4-13(18)8-15(14)21/h4-5,8,12,19H,6-7,9-11H2,1-3H3/p+1/t12-/m1/s1 | | Definition date: | 2015-06-24 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium |
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 | | 4YD | | Name: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium | | Formula: | C11 H22 N3 O | | SMILES: | CC1[NH2+]CCN(C1)CC(=O)N2CCCC2 | | InChi: | InChI=1S/C11H21N3O/c1-10-8-13(7-4-12-10)9-11(15)14-5-2-3-6-14/h10,12H,2-9H2,1H3/p+1/t10-/m1/s1 | | Definition date: | 2015-06-24 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium |
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 | | 4YE | | Name: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium | | Formula: | C15 H22 N3 O | | SMILES: | CC1[NH2+]CCN(C1)CC(=O)N2c3c(CC2)cccc3 | | InChi: | InChI=1S/C15H21N3O/c1-12-10-17(9-7-16-12)11-15(19)18-8-6-13-4-2-3-5-14(13)18/h2-5,12,16H,6-11H2,1H3/p+1/t12-/m1/s1 | | Definition date: | 2015-06-24 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium |
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 | | 4YF | | Name: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium | | Formula: | C14 H20 Cl N4 O | | SMILES: | CC1[NH2+]CCN(C1)CC(=O)N3CCc2c3cc(Cl)nc2 | | InChi: | InChI=1S/C14H19ClN4O/c1-10-8-18(5-3-16-10)9-14(20)19-4-2-11-7-17-13(15)6-12(11)19/h6-7,10,16H,2-5,8-9H2,1H3/p+1/t10-/m1/s1 | | Definition date: | 2015-06-24 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium |
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 | | 4YL | | Name: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium | | Formula: | C18 H28 Cl N4 O2 | | SMILES: | COCC3C[NH2+]C(C)CN3CC(=O)N2CC(c1c2cc(Cl)nc1)(C)C | | InChi: | InChI=1S/C18H27ClN4O2/c1-12-8-22(13(6-20-12)10-25-4)9-17(24)23-11-18(2,3)14-7-21-16(19)5-15(14)23/h5,7,12-13,20H,6,8-11H2,1-4H3/p+1/t12-,13-/m1/s1 | | Definition date: | 2015-06-25 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium |
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 | | 4YN | | Name: | (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium | | Formula: | C25 H35 N4 O2 | | SMILES: | COCC4C[NH2+]C(C)CN4CC(=O)N3CC(c2c3cc(Cc1ccccc1)nc2)(C)C | | InChi: | InChI=1S/C25H34N4O2/c1-18-14-28(21(12-26-18)16-31-4)15-24(30)29-17-25(2,3)22-13-27-20(11-23(22)29)10-19-8-6-5-7-9-19/h5-9,11,13,18,21,26H,10,12,14-17H2,1-4H3/p+1/t18-,21-/m1/s1 | | Definition date: | 2015-06-25 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium |
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 | | EL1 | | Name: | 3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide | | Formula: | C24 H24 Br N3 O5 S2 | | SMILES: | CNC(=O)c1ccc(cc1OC2CCN(C2)C(=O)c3ccc(s3)Br)c4ccccc4NS(=O)(C)=O | | InChi: | InChI=1S/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/m1/s1 | | Definition date: | 2015-07-23 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 3-({(3R)-1-[(5-bromothiophen-2-yl)carbonyl]pyrrolidin-3-yl}oxy)-N-methyl-2'-[(methylsulfonyl)amino]biphenyl-4-carboxamide |
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 | | 4FS | | Name: | quinolin-3-amine | | Formula: | C9 H8 N2 | | SMILES: | c2c(N)cc1ccccc1n2 | | InChi: | InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2 | | Definition date: | 2015-03-17 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | quinolin-3-amine |
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 | | 4HR | | Name: | (2-bromophenyl)methanol | | Formula: | C7 H7 Br O | | SMILES: | c1(CO)ccccc1Br | | InChi: | InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2 | | Definition date: | 2015-03-19 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (2-bromophenyl)methanol |
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 | | 4HU | | Name: | (6-bromopyridin-2-yl)methanol | | Formula: | C6 H6 Br N O | | SMILES: | c1(cccc(Br)n1)CO | | InChi: | InChI=1S/C6H6BrNO/c7-6-3-1-2-5(4-9)8-6/h1-3,9H,4H2 | | Definition date: | 2015-03-19 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | (6-bromopyridin-2-yl)methanol |
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 | | 4HW | | Name: | N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine | | Formula: | C18 H16 N8 | | SMILES: | c1cc(ccc1)Nc2cc(ncn2)n3c(N)nc(n3)Nc4ccccc4 | | InChi: | InChI=1S/C18H16N8/c19-17-24-18(23-14-9-5-2-6-10-14)25-26(17)16-11-15(20-12-21-16)22-13-7-3-1-4-8-13/h1-12H,(H,20,21,22)(H3,19,23,24,25) | | Definition date: | 2015-03-20 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N~3~-phenyl-1-[6-(phenylamino)pyrimidin-4-yl]-1H-1,2,4-triazole-3,5-diamine |
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 | | 4HZ | | Name: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide | | Formula: | C16 H13 Cl F4 N6 O | | SMILES: | C(Nc1c(F)cnc(n1)c2cnc3c2cc(cn3)Cl)(C)C(NCC(F)(F)F)=O | | InChi: | InChI=1S/C16H13ClF4N6O/c1-7(15(28)25-6-16(19,20)21)26-14-11(18)5-24-13(27-14)10-4-23-12-9(10)2-8(17)3-22-12/h2-5,7H,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27)/t7-/m0/s1 | | Definition date: | 2015-03-20 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-L-alaninamide |
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 | | 4JH | | Name: | 1-(3-bromophenyl)methanamine | | Formula: | C7 H8 Br N | | SMILES: | c1(cccc(c1)Br)CN | | InChi: | InChI=1S/C7H8BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2 | | Definition date: | 2015-03-23 | | Last modified: | 2015-08-07 | | Release date: | 2015-08-12 | | Identifier: | 1-(3-bromophenyl)methanamine |
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