 | | 4VW | | Name: | 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid | | Formula: | C22 H26 N2 O5 | | SMILES: | O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3ccc(N)cc3 | | InChi: | InChI=1S/C22H26N2O5/c1-13(2)9-14(11-24-21(25)15-3-6-17(23)7-4-15)10-16-5-8-18-20(29-12-28-18)19(16)22(26)27/h3-8,13-14H,9-12,23H2,1-2H3,(H,24,25)(H,26,27)/t14-/m0/s1 | | Definition date: | 2013-12-19 | | Last modified: | 2014-09-05 | | Release date: | 2014-01-08 | | Identifier: | 5-[(2S)-2-{[(4-aminobenzoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid |
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 | | 4WF | | Name: | 5-azanyl-6-oxidanyl-1-(phenylmethyl)pyrimidine-2,4-dione | | Formula: | C11 H11 N3 O3 | | SMILES: | O=C1C(=C(O)N(C(=O)N1)Cc2ccccc2)N | | InChi: | InChI=1S/C11H11N3O3/c12-8-9(15)13-11(17)14(10(8)16)6-7-4-2-1-3-5-7/h1-5,16H,6,12H2,(H,13,15,17) | | Definition date: | 2012-04-27 | | Last modified: | 2014-09-05 | | Release date: | 2012-10-26 | | Identifier: | 5-amino-1-benzyl-6-hydroxypyrimidine-2,4(1H,3H)-dione |
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 | | 4WL | | Name: | 4H-THIENO[3,2-B]PYROLE-5-CARBOXYLIC ACID | | Formula: | C7 H5 N O2 S | | SMILES: | O=C(O)c2cc1sccc1n2 | | InChi: | InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10) | | Definition date: | 2013-02-15 | | Last modified: | 2014-09-05 | | Release date: | 2013-05-15 | | Identifier: | 4H-thieno[3,2-b]pyrrole-5-carboxylic acid |
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 | | P96 | | Name: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol | | Formula: | C25 H32 I N3 O | | SMILES: | Ic2c(O)c(cc(C#CCNc1ccccc1)c2)CN3CCC(N(CC)CC)CC3 | | InChi: | InChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3 | | Definition date: | 2012-01-30 | | Last modified: | 2014-09-05 | | Identifier: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol |
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 | | 4ZY | | Name: | 4-(aminomethyl)aniline | | Formula: | C7 H10 N2 | | SMILES: | NCc1ccc(N)cc1 | | InChi: | InChI=1S/C7H10N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5,8-9H2 | | Definition date: | 2013-05-15 | | Last modified: | 2014-09-05 | | Release date: | 2014-05-28 | | Identifier: | 4-(aminomethyl)aniline |
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 | | 50Q | | Name: | 5-(3,4-dichloro-phenoxy)-benzene-1,3-diol | | Formula: | C12 H8 Cl2 O3 | | SMILES: | Clc2ccc(Oc1cc(O)cc(O)c1)cc2Cl | | InChi: | InChI=1S/C12H8Cl2O3/c13-11-2-1-9(6-12(11)14)17-10-4-7(15)3-8(16)5-10/h1-6,15-16H | | Definition date: | 2013-05-30 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-23 | | Identifier: | 5-(3,4-dichlorophenoxy)benzene-1,3-diol |
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 | | 50T | | Name: | ADENOSINE-5'-PHOSPHOVANADATE | | Formula: | C10 H17 N5 O11 P V | | SMILES: | O=P(O[V](O)(O)(O)O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C10H14N5O7P.4H2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20 | | Definition date: | 2013-06-04 | | Last modified: | 2014-09-05 | | Release date: | 2013-07-17 | | Identifier: | vanadium(5+) hydroxide 5'-O-[(R)-hydroxyphosphinato]adenosine (1:4:1) |
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 | | 52C | | Name: | 5-(2-CHLOROPHENYL)-1H-TETRAZOLE | | Formula: | C7 H5 Cl N4 | | SMILES: | Clc1ccccc1c2nnnn2 | | InChi: | InChI=1S/C7H5ClN4/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12) | | Definition date: | 2012-02-15 | | Last modified: | 2014-09-05 | | Identifier: | 5-(2-chlorophenyl)-1H-tetrazole |
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 | | 534 | | Name: | 5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine | | Formula: | C27 H29 N7 O2 S | | SMILES: | O=S(=O)(c2cc(c1cnc(nc1)N)ccc2)N5CCN(c3nccnc3c4ccc(cc4)C(C)C)CC5 | | InChi: | InChI=1S/C27H29N7O2S/c1-19(2)20-6-8-21(9-7-20)25-26(30-11-10-29-25)33-12-14-34(15-13-33)37(35,36)24-5-3-4-22(16-24)23-17-31-27(28)32-18-23/h3-11,16-19H,12-15H2,1-2H3,(H2,28,31,32) | | Definition date: | 2012-03-22 | | Last modified: | 2014-09-05 | | Identifier: | 5-{3-[(4-{3-[4-(propan-2-yl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine |
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 | | PHX | | Name: | 4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID | | Formula: | C14 H14 N2 O4 | | SMILES: | O=C1OC(=NC1=CNCCCC(=O)O)c2ccccc2 | | InChi: | InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18) | | Definition date: | 2006-04-09 | | Last modified: | 2014-09-05 | | Identifier: | 4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid |
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 | | PKJ | | Name: | N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide | | Formula: | C20 H16 N4 O3 S2 | | SMILES: | O=C(Nc2ccc1OCOc1c2)CSc3nnc4scc(n34)c5ccc(cc5)C | | InChi: | InChI=1S/C20H16N4O3S2/c1-12-2-4-13(5-3-12)15-9-28-19-22-23-20(24(15)19)29-10-18(25)21-14-6-7-16-17(8-14)27-11-26-16/h2-9H,10-11H2,1H3,(H,21,25) | | Definition date: | 2014-05-20 | | Last modified: | 2014-09-05 | | Release date: | 2014-09-03 | | Identifier: | N-(1,3-benzodioxol-5-yl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl}acetamide |
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 | | PKL | | Name: | N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide | | Formula: | C21 H18 Cl N3 O S | | SMILES: | Clc1cccc(c1)CCNC(=O)c3cnc4scc(c2ccc(cc2)C)n34 | | InChi: | InChI=1S/C21H18ClN3OS/c1-14-5-7-16(8-6-14)19-13-27-21-24-12-18(25(19)21)20(26)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-13H,9-10H2,1H3,(H,23,26) | | Definition date: | 2014-05-21 | | Last modified: | 2014-09-05 | | Release date: | 2014-09-03 | | Identifier: | N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide |
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 | | PMQ | | Name: | benzylcarbamic acid | | Formula: | C8 H9 N O2 | | SMILES: | O=C(O)NCc1ccccc1 | | InChi: | InChI=1S/C8H9NO2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11) | | Definition date: | 2012-03-15 | | Last modified: | 2014-09-05 | | Identifier: | benzylcarbamic acid |
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 | | 68Z | | Name: | 1R,2S,4R)-4-[2-azanyl-6,8-bis(oxidanylidene)-1,7-dihydropurin-9-yl]-2-oxidanyl-cyclopentyl]methyl dihydrogen phosphate | | Formula: | C11 H16 N5 O7 P | | SMILES: | O=P(O)(O)OCC3CC(N2C=1N=C(NC(=O)C=1NC2=O)N)CC3O | | InChi: | InChI=1S/C11H16N5O7P/c12-10-14-8-7(9(18)15-10)13-11(19)16(8)5-1-4(6(17)2-5)3-23-24(20,21)22/h4-6,17H,1-3H2,(H,13,19)(H2,20,21,22)(H3,12,14,15,18)/t4-,5-,6+/m1/s1 | | Definition date: | 2013-12-15 | | Last modified: | 2014-09-05 | | Release date: | 2014-06-04 | | Identifier: | [(1R,2S,4R)-4-(2-amino-6,8-dioxo-1,6,7,8-tetrahydro-9H-purin-9-yl)-2-hydroxycyclopentyl]methyl dihydrogen phosphate |
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 | | 6AO | | Name: | (2S)-2-azanyl-N-[(2S)-1-azanylidene-3-(4-phenylphenyl)propan-2-yl]butanamide | | Formula: | C19 H23 N3 O | | SMILES: | O=C(NC(C=[N@H])Cc1ccc(cc1)c2ccccc2)C(N)CC | | InChi: | InChI=1S/C19H23N3O/c1-2-18(21)19(23)22-17(13-20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17-18,20H,2,12,21H2,1H3,(H,22,23)/b20-13+/t17-,18-/m0/s1 | | Definition date: | 2013-10-31 | | Last modified: | 2014-09-05 | | Release date: | 2014-03-19 | | Identifier: | (2S)-2-amino-N-[(2S,3E)-1-(biphenyl-4-yl)-3-iminopropan-2-yl]butanamide |
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 | | PV4 | | Name: | 2-phenoxy-5-propyl-phenol | | Formula: | C15 H16 O2 | | SMILES: | O(c1ccccc1)c2ccc(cc2O)CCC | | InChi: | InChI=1S/C15H16O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h3-5,7-11,16H,2,6H2,1H3 | | Definition date: | 2013-05-15 | | Last modified: | 2014-09-05 | | Release date: | 2013-06-05 | | Identifier: | 2-phenoxy-5-propylphenol |
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 | | PW1 | | Name: | [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium | | Formula: | C13 H12 F2 N O | | SMILES: | Fc2c(ccc(F)c2Oc1ccccc1)C[NH3+] | | InChi: | InChI=1S/C13H11F2NO/c14-11-7-6-9(8-16)12(15)13(11)17-10-4-2-1-3-5-10/h1-7H,8,16H2/p+1 | | Definition date: | 2012-08-16 | | Last modified: | 2014-09-05 | | Release date: | 2012-09-28 | | Identifier: | (2,4-difluoro-3-phenoxyphenyl)methanaminium |
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 | | PX3 | | Name: | 5-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-prop-2-enyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid | | Formula: | C28 H28 N2 O6 | | SMILES: | O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C/C=C)Cc3ccc4OCOc4c3C(=O)O | | InChi: | InChI=1S/C28H28N2O6/c1-3-14-30(17-21-10-13-24-26(36-18-35-24)25(21)28(32)33)16-20-6-4-5-7-23(20)27(31)29-15-19-8-11-22(34-2)12-9-19/h3-13H,1,14-18H2,2H3,(H,29,31)(H,32,33) | | Definition date: | 2012-11-21 | | Last modified: | 2014-09-05 | | Release date: | 2012-11-30 | | Identifier: | 5-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid |
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 | | Q0B | | Name: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | | Formula: | C22 H22 Cl N5 O2 | | SMILES: | Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCCCOCC)N | | InChi: | InChI=1S/C22H22ClN5O2/c1-2-30-13-7-12-25-22(29)18-19-21(27-16-10-5-4-9-15(16)26-19)28(20(18)24)17-11-6-3-8-14(17)23/h3-6,8-11H,2,7,12-13,24H2,1H3,(H,25,29) | | Definition date: | 2014-03-21 | | Last modified: | 2014-09-05 | | Release date: | 2014-08-13 | | Identifier: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide |
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 | | Q16 | | Name: | 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-yl)oxy)methyl)-4-methylpyridin-2-amine | | Formula: | C19 H27 N5 O2 | | SMILES: | n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C | | InChi: | InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m1/s1 | | Definition date: | 2013-08-22 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-02 | | Identifier: | 6-({[(3S,5R)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine |
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 | | Q31 | | Name: | 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid | | Formula: | C20 H25 N3 O5 | | SMILES: | O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ncnc3 | | InChi: | InChI=1S/C20H25N3O5/c1-12(2)5-13(8-22-17(24)7-15-9-21-10-23-15)6-14-3-4-16-19(28-11-27-16)18(14)20(25)26/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,21,23)(H,22,24)(H,25,26)/t13-/m0/s1 | | Definition date: | 2013-12-19 | | Last modified: | 2014-09-05 | | Release date: | 2014-01-08 | | Identifier: | 5-[(2S)-2-{[(1H-imidazol-4-ylacetyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid |
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 | | Q4Q | | Name: | N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide | | Formula: | C14 H24 N2 O2 S | | SMILES: | O=S(=O)(NCCN(CC)CC)Cc1ccc(cc1)C | | InChi: | InChI=1S/C14H24N2O2S/c1-4-16(5-2)11-10-15-19(17,18)12-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3 | | Definition date: | 2012-08-24 | | Last modified: | 2014-09-05 | | Release date: | 2013-09-04 | | Identifier: | N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide |
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 | | Q6T | | Name: | 1,3-benzodioxole-4-carboxylic acid | | Formula: | C8 H6 O4 | | SMILES: | O=C(O)c1cccc2OCOc12 | | InChi: | InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10) | | Definition date: | 2012-02-07 | | Last modified: | 2014-09-05 | | Release date: | 2012-12-14 | | Identifier: | 1,3-benzodioxole-4-carboxylic acid |
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 | | Q6Z | | Name: | (1R,2R,3S)-3-methylcyclohexane-1,2-diol | | Formula: | C7 H14 O2 | | SMILES: | OC1C(C)CCCC1O | | InChi: | InChI=1S/C7H14O2/c1-5-3-2-4-6(8)7(5)9/h5-9H,2-4H2,1H3/t5-,6+,7+/m0/s1 | | Definition date: | 2013-08-09 | | Last modified: | 2014-09-05 | | Release date: | 2014-08-20 | | Identifier: | (1R,2R,3S)-3-methylcyclohexane-1,2-diol |
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 | | Q7M | | Name: | 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | | Formula: | C25 H18 F3 N7 O2 | | SMILES: | FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c(c3nc5ccccc5nc34)C(=O)N)N | | InChi: | InChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37) | | Definition date: | 2014-03-25 | | Last modified: | 2014-09-05 | | Release date: | 2014-08-13 | | Identifier: | 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide |
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