 | | 50X | | Name: | (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(5-{[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl}thiophen-2-yl)methyl]butanamide | | Formula: | C28 H26 Cl F3 N4 O4 S | | SMILES: | O[CH]([CH](O)C(=O)N1CCC[CH]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3 | | InChi: | InChI=1S/C28H26ClF3N4O4S/c29-17-6-3-5-16(13-17)21-9-4-12-35(21)26(40)24(38)23(37)25(39)33-14-18-10-11-19(41-18)15-36-22-8-2-1-7-20(22)34-27(36)28(30,31)32/h1-3,5-8,10-11,13,21,23-24,37-38H,4,9,12,14-15H2,(H,33,39)/t21-,23-,24-/m1/s1 | | Definition date: | 2010-01-22 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide |
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 | | PD7 | | Name: | (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate | | Formula: | C17 H33 O8 P | | SMILES: | O=P(O)(OCC(OC(=O)CCCCCC)COC(=O)CCCCCC)O | | InChi: | InChI=1S/C17H33O8P/c1-3-5-7-9-11-16(18)23-13-15(14-24-26(20,21)22)25-17(19)12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H2,20,21,22)/t15-/m1/s1 | | Definition date: | 2007-12-07 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-3-(phosphonooxy)propane-1,2-diyl diheptanoate |
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 | | PD8 | | Name: | PHOSPHORYLATED DIHYDROPTEROATE | | Formula: | C14 H13 N6 O6 P | | SMILES: | O=P(O)(O)OC(=O)c1ccc(cc1)NCc2nc3C(=O)NC(=Nc3nc2)N | | InChi: | InChI=1S/C14H13N6O6P/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)26-27(23,24)25/h1-4,6,16H,5H2,(H2,23,24,25)(H3,15,17,19,20,21) | | Definition date: | 2004-08-31 | | Last modified: | 2011-06-04 | | Identifier: | (4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl dihydrogen phosphate |
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 | | 512 | | Name: | 4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID | | Formula: | C7 H5 Br O5 S | | SMILES: | Brc1c(OCC(=O)O)c(sc1)C(=O)O | | InChi: | InChI=1S/C7H5BrO5S/c8-3-2-14-6(7(11)12)5(3)13-1-4(9)10/h2H,1H2,(H,9,10)(H,11,12) | | Definition date: | 2006-06-14 | | Last modified: | 2011-06-04 | | Identifier: | 4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid |
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 | | 516 | | Name: | N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide | | Formula: | C29 H36 N4 O2 S | | SMILES: | O=C(NC(C(=O)N1CCCC1c2nc(cs2)c4c3ccccc3ccc4)C5CCCCC5)C(NC)C | | InChi: | InChI=1S/C29H36N4O2S/c1-19(30-2)27(34)32-26(21-11-4-3-5-12-21)29(35)33-17-9-16-25(33)28-31-24(18-36-28)23-15-8-13-20-10-6-7-14-22(20)23/h6-8,10,13-15,18-19,21,25-26,30H,3-5,9,11-12,16-17H2,1-2H3,(H,32,34)/t19-,25-,26-/m0/s1 | | Definition date: | 2009-04-15 | | Last modified: | 2011-06-04 | | Identifier: | N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide |
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 | | PDZ | | Name: | 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one | | Formula: | C17 H12 Cl F N2 O2 | | SMILES: | O=C1C=CC(=NN1)Cc3ccc(Cl)c(Oc2ccccc2)c3F | | InChi: | InChI=1S/C17H12ClFN2O2/c18-14-8-6-11(10-12-7-9-15(22)21-20-12)16(19)17(14)23-13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22) | | Definition date: | 2008-06-20 | | Last modified: | 2011-06-04 | | Identifier: | 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one |
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 | | PE0 | | Name: | PTERINE | | Formula: | C6 H5 N5 O | | SMILES: | O=C1c2nccnc2N=C(N1)N | | InChi: | InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) | | Definition date: | 2003-07-28 | | Last modified: | 2011-06-04 | | Identifier: | 2-aminopteridin-4(3H)-one |
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 | | 51U | | Name: | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide | | Formula: | C22 H27 N3 O2 | | SMILES: | O=C(NCc1cccc(c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3 | | InChi: | InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1 | | Definition date: | 2007-12-18 | | Last modified: | 2011-06-04 | | Identifier: | D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide |
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 | | 521 | | Name: | 5-(4-CHLORO-5-PHENYL-3-THIENYL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE | | Formula: | C12 H9 Cl N2 O3 S2 | | SMILES: | O=C3NS(=O)(=O)N(c1c(Cl)c(sc1)c2ccccc2)C3 | | InChi: | InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16) | | Definition date: | 2006-11-09 | | Last modified: | 2011-06-04 | | Identifier: | 5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide |
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 | | 527 | | Name: | 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID | | Formula: | C25 H25 Br N2 O7 S2 | | SMILES: | O=S(=O)(N3CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2Br)C(=O)O)CC3)Cc4ccccc4 | | InChi: | InChI=1S/C25H25BrN2O7S2/c26-21-22(35-14-20(29)30)24(25(31)32)36-23(21)17-7-4-8-19(13-17)27-18-9-11-28(12-10-18)37(33,34)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,29,30)(H,31,32) | | Definition date: | 2006-06-20 | | Last modified: | 2011-06-04 | | Identifier: | 5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid |
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 | | 528 | | Name: | (2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(R)-HYDROXY[(1R)-2-METHYL-1-{[(3-PHENYLPROPYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID | | Formula: | C23 H33 N2 O6 P S | | SMILES: | O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCCc2ccccc2 | | InChi: | InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1 | | Definition date: | 2007-04-20 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-[3-(aminomethyl)phenyl]-3-{(R)-hydroxy[(1R)-2-methyl-1-{[(3-phenylpropyl)sulfonyl]amino}propyl]phosphoryl}propanoic acid |
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 | | 52B | | Name: | (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid | | Formula: | C11 H5 Cl2 F3 O3 | | SMILES: | OC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[CH]1C(F)(F)F | | InChi: | InChI=1S/C11H5Cl2F3O3/c12-5-1-4-2-6(10(17)18)9(11(14,15)16)19-8(4)7(13)3-5/h1-3,9H,(H,17,18)/t9-/m0/s1 | | Definition date: | 2010-02-22 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid |
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 | | PEL | | Name: | 2-PHENYL-ETHANOL | | Formula: | C8 H10 O | | SMILES: | OCCc1ccccc1 | | InChi: | InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 | | Definition date: | 2000-06-13 | | Last modified: | 2011-06-04 | | Identifier: | 2-phenylethanol |
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 | | 52D | | Name: | pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone | | Formula: | C18 H20 N2 O2 | | SMILES: | O=C(c1ccncc1)c3ccc(OCCN2CCCC2)cc3 | | InChi: | InChI=1S/C18H20N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10H,1-2,11-14H2 | | Definition date: | 2009-01-20 | | Last modified: | 2011-06-04 | | Identifier: | pyridin-4-yl[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone |
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 | | PET | | Name: | 1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTANE | | Formula: | C18 H22 N4 O3 | | SMILES: | O(c1ccc(cc1)C(=[N@H])N)CCOCCOc2ccc(C(=[N@H])N)cc2 | | InChi: | InChI=1S/C18H22N4O3/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4,4'-[oxybis(ethane-2,1-diyloxy)]dibenzenecarboximidamide |
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 | | PEX | | Name: | 1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE | | Formula: | C25 H49 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCC)COP([O-])(=O)OCCN)CCCCCCCCC | | InChi: | InChI=1S/C25H50NO8P/c1-3-5-7-9-11-13-15-17-24(27)31-21-23(22-33-35(29,30)32-20-19-26)34-25(28)18-16-14-12-10-8-6-4-2/h23H,3-22,26H2,1-2H3,(H,29,30)/p-1/t23-/m1/s1 | | Definition date: | 2004-08-02 | | Last modified: | 2011-06-04 | | Identifier: | 2-aminoethyl (2R)-2,3-bis(decanoyloxy)propyl phosphate |
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 | | PEY | | Name: | PHENANTHRENE | | Formula: | C14 H10 | | SMILES: | c3cc2ccc1ccccc1c2cc3 | | InChi: | InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H | | Definition date: | 2006-07-12 | | Last modified: | 2011-06-04 | | Identifier: | phenanthrene |
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 | | 52P | | Name: | 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one | | Formula: | C19 H9 Cl2 F2 N3 O S | | SMILES: | Fc4ccc(SC1=NN2C(C=C1)=C(C(=O)N=C2)c3c(Cl)cccc3Cl)c(F)c4 | | InChi: | InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H | | Definition date: | 2008-11-26 | | Last modified: | 2011-06-04 | | Identifier: | 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one |
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 | | PF2 | | Name: | 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine | | Formula: | C17 H24 F2 N6 O | | SMILES: | FC4(F)CCN(C(=O)C3NCC(N2CCN(c1ncccn1)CC2)C3)C4 | | InChi: | InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1 | | Definition date: | 2008-11-19 | | Last modified: | 2011-06-04 | | Identifier: | 2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine |
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 | | PF6 | | Name: | 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline | | Formula: | C25 H20 N4 O | | SMILES: | n1c5c(ccc1COc4ccc(c2nncc2Cc3ccncc3)cc4)cccc5 | | InChi: | InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29) | | Definition date: | 2009-06-09 | | Last modified: | 2011-06-04 | | Identifier: | 2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline |
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 | | PF7 | | Name: | 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid | | Formula: | C16 H18 N2 O2 | | SMILES: | O=C(O)N3CCC(Cc1cc2ccccc2nc1)CC3 | | InChi: | InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20) | | Definition date: | 2008-07-22 | | Last modified: | 2011-06-04 | | Identifier: | 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid |
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 | | PF8 | | Name: | 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline | | Formula: | C24 H18 N4 O | | SMILES: | n5ccc(c1c(nnc1)c4ccc(OCc2nc3c(cc2)cccc3)cc4)cc5 | | InChi: | InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28) | | Definition date: | 2009-06-09 | | Last modified: | 2011-06-04 | | Identifier: | 2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline |
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 | | 530 | | Name: | 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine | | Formula: | C16 H15 F2 N5 O2 | | SMILES: | Fc4ccc(Oc1ncc2c(nnc2n1)NC3CCOCC3)c(F)c4 | | InChi: | InChI=1S/C16H15F2N5O2/c17-9-1-2-13(12(18)7-9)25-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-24-6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23) | | Definition date: | 2009-01-06 | | Last modified: | 2011-06-04 | | Identifier: | 6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine |
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 | | 537 | | Name: | 2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE | | Formula: | C14 H8 N2 O | | SMILES: | O=C4c1cccc2c1c(nn2)c3ccccc34 | | InChi: | InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16) | | Definition date: | 2003-06-16 | | Last modified: | 2011-06-04 | | Identifier: | dibenzo[cd,g]indazol-6(2H)-one |
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 | | 538 | | Name: | 4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid | | Formula: | C34 H32 N2 O3 | | SMILES: | CC[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5 | | InChi: | InChI=1S/C34H32N2O3/c1-4-31(26-10-6-5-7-11-26)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-24-14-16-25(17-15-24)28-12-8-9-13-29(28)34(38)39/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t31-/m0/s1 | | Definition date: | 2009-12-14 | | Last modified: | 2011-06-04 | | Identifier: | 2-[4-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid |
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