 | | B9Y | | Name: | 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one | | Formula: | C30 H41 F4 N5 O3 S | | SMILES: | C(CN1CCC(CC1)F)Sc5cc(c2nn(c3c2CN(CC3)C(CO)=O)CC(O)CN4CCCCC4)ccc5C(F)(F)F | | InChi: | InChI=1S/C30H41F4N5O3S/c31-22-6-11-36(12-7-22)14-15-43-27-16-21(4-5-25(27)30(32,33)34)29-24-19-38(28(42)20-40)13-8-26(24)39(35-29)18-23(41)17-37-9-2-1-3-10-37/h4-5,16,22-23,40-41H,1-3,6-15,17-20H2/t23-/m0/s1 | | Definition date: | 2017-08-07 | | Last modified: | 2017-12-15 | | Release date: | 2017-12-20 | | Identifier: | 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one |
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 | | 9MS | | Name: | (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide | | Formula: | C29 H35 Cl F N3 O2 | | SMILES: | c43n(C(C(=O)NC1CCCCC1)C2CCCCC2)c(nc3ccc(c4)F)COc5ccc(cc5C)Cl | | InChi: | InChI=1S/C29H35ClFN3O2/c1-19-16-21(30)12-15-26(19)36-18-27-33-24-14-13-22(31)17-25(24)34(27)28(20-8-4-2-5-9-20)29(35)32-23-10-6-3-7-11-23/h12-17,20,23,28H,2-11,18H2,1H3,(H,32,35)/t28-/m0/s1 | | Definition date: | 2017-05-19 | | Last modified: | 2017-06-30 | | Release date: | 2017-07-05 | | Identifier: | (2S)-2-{2-[(4-chloro-2-methylphenoxy)methyl]-6-fluoro-1H-benzimidazol-1-yl}-N,2-dicyclohexylacetamide |
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 | | 6G0 | | Name: | 5'-O-[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]-7-methylguanosine | | Formula: | C11 H20 N5 O17 P4 | | SMILES: | C2(=Nc1n(c[n+](c1C(N2)=O)C)C3OC(COP(OP(OP(OP(=O)(O)O)(=O)O)(=O)O)(O)=O)C(C3O)O)N | | InChi: | InChI=1S/C11H19N5O17P4/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(30-10)2-29-35(23,24)32-37(27,28)33-36(25,26)31-34(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H7-,12,13,14,19,20,21,22,23,24,25,26,27,28)/p+1/t4-,6-,7-,10-/m1/s1 | | Definition date: | 2016-04-04 | | Last modified: | 2017-05-05 | | Release date: | 2017-05-10 | | Identifier: | 5'-O-[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]-7-methylguanosine |
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 | | 8J7 | | Name: | 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine | | Formula: | C20 H23 N3 | | SMILES: | c31nc(N)cc(C)c1ccc(CCc2cc(ccc2)CNC)c3 | | InChi: | InChI=1S/C20H23N3/c1-14-10-20(21)23-19-12-16(8-9-18(14)19)7-6-15-4-3-5-17(11-15)13-22-2/h3-5,8-12,22H,6-7,13H2,1-2H3,(H2,21,23) | | Definition date: | 2017-02-09 | | Last modified: | 2017-04-28 | | Release date: | 2017-05-03 | | Identifier: | 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine |
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 | | 5E0 | | Name: | 5-[(2R)-2-amino-2-carboxyethyl]-1-phenyl-1H-pyrazole-3-carboxylic acid | | Formula: | C13 H13 N3 O4 | | SMILES: | c1c(cccc1)n2c(CC(N)C(O)=O)cc(C(=O)O)n2 | | InChi: | InChI=1S/C13H13N3O4/c14-10(12(17)18)6-9-7-11(13(19)20)15-16(9)8-4-2-1-3-5-8/h1-5,7,10H,6,14H2,(H,17,18)(H,19,20)/t10-/m1/s1 | | Definition date: | 2015-09-14 | | Last modified: | 2016-09-09 | | Release date: | 2016-09-14 | | Identifier: | 5-[(2R)-2-amino-2-carboxyethyl]-1-phenyl-1H-pyrazole-3-carboxylic acid |
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 | | 40O | | Name: | (1R,2R)-cyclohexane-1,2-diol | | Formula: | C6 H12 O2 | | SMILES: | OC1CCCCC1O | | InChi: | InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1 | | Definition date: | 2015-01-06 | | Last modified: | 2015-07-10 | | Release date: | 2015-07-15 | | Identifier: | (1R,2R)-cyclohexane-1,2-diol |
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 | | BZY | | Name: | (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide | | Formula: | C21 H27 N5 O3 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(N)CCc2ccc(O)cc2)C | | InChi: | InChI=1S/C21H27N5O3/c1-13(20(28)25-12-15-2-7-16(8-3-15)19(23)24)26-21(29)18(22)11-6-14-4-9-17(27)10-5-14/h2-5,7-10,13,18,27H,6,11-12,22H2,1H3,(H3,23,24)(H,25,28)(H,26,29)/t13-,18+/m0/s1 | | Definition date: | 2013-09-23 | | Last modified: | 2014-12-19 | | Release date: | 2014-12-24 | | Identifier: | (2R)-2-amino-N-{(2S)-1-[(4-carbamimidoylbenzyl)amino]-1-oxopropan-2-yl}-4-(4-hydroxyphenyl)butanamide |
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 | | 0EV | | Name: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C26 H32 N6 O | | SMILES: | O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5 | | InChi: | InChI=1S/C26H32N6O/c33-25-21-15-22-24(32-26(31-22)28-14-11-18-7-3-1-4-8-18)20(23(21)29-17-30-25)12-13-27-16-19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19,27H,2,5-6,9-14,16H2,(H2,28,31,32)(H,29,30,33) | | Definition date: | 2012-08-09 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | MH0 | | Name: | Mesoheme | | Formula: | C34 H36 Fe N4 O4 | | SMILES: | O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N=78)CCC(=O)O)C)C)CC)C)CC)C | | InChi: | InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Definition date: | 2013-05-03 | | Last modified: | 2013-06-28 | | Release date: | 2013-07-03 | | Identifier: | [3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphine-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoic acid]iron |
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 | | 0JA | | Name: | 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide | | Formula: | C27 H19 Cl F N5 O3 S | | SMILES: | N#CC6(c1cccc(c1Cl)C(=O)Nc5c(F)ccc(Oc2nc3sc(nc3cc2)NC(=O)C4CC4)c5)CC6 | | InChi: | InChI=1S/C27H19ClFN5O3S/c28-22-16(2-1-3-17(22)27(13-30)10-11-27)24(36)31-20-12-15(6-7-18(20)29)37-21-9-8-19-25(33-21)38-26(32-19)34-23(35)14-4-5-14/h1-3,6-9,12,14H,4-5,10-11H2,(H,31,36)(H,32,34,35) | | Definition date: | 2012-01-20 | | Last modified: | 2012-04-06 | | Identifier: | 2-chloro-3-(1-cyanocyclopropyl)-N-[5-({2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}oxy)-2-fluorophenyl]benzamide |
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 | | 5OC | | Name: | 2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate) | | Formula: | C9 H14 N3 O8 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(O)=C1)CC2O | | InChi: | InChI=1S/C9H14N3O8P/c10-8-5(14)2-12(9(15)11-8)7-1-4(13)6(20-7)3-19-21(16,17)18/h2,4,6-7,13-14H,1,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7+/m0/s1 | | Definition date: | 2011-08-15 | | Last modified: | 2011-11-04 | | Identifier: | 2'-deoxy-5-hydroxycytidine 5'-(dihydrogen phosphate) |
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 | | HBD | | Name: | 4-HYDROXYBENZAMIDE | | Formula: | C7 H7 N O2 | | SMILES: | O=C(c1ccc(O)cc1)N | | InChi: | InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-hydroxybenzamide |
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 | | LLX | | Name: | N-(4-aminobiphenyl-3-yl)benzamide | | Formula: | C19 H16 N2 O | | SMILES: | O=C(Nc1cc(ccc1N)c2ccccc2)c3ccccc3 | | InChi: | InChI=1S/C19H16N2O/c20-17-12-11-16(14-7-3-1-4-8-14)13-18(17)21-19(22)15-9-5-2-6-10-15/h1-13H,20H2,(H,21,22) | | Definition date: | 2010-04-06 | | Last modified: | 2011-06-04 | | Identifier: | N-(4-aminobiphenyl-3-yl)benzamide |
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 | | 595 | | Name: | N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide | | Formula: | C35 H46 N4 O6 S | | SMILES: | O=S(=O)(N(C(C=O)CCCC(NC(=O)C(NC(=O)OC)C(c1ccccc1)c2ccccc2)C)CCC(C)C)c3ccc(N)cc3 | | InChi: | InChI=1S/C35H46N4O6S/c1-25(2)22-23-39(46(43,44)31-20-18-29(36)19-21-31)30(24-40)17-11-12-26(3)37-34(41)33(38-35(42)45-4)32(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-21,24-26,30,32-33H,11-12,17,22-23,36H2,1-4H3,(H,37,41)(H,38,42)/t26-,30-,33-/m0/s1 | | Definition date: | 2010-04-06 | | Last modified: | 2011-06-04 | | Identifier: | N-[(2S,6S)-6-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-7-oxoheptan-2-yl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide |
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 | | 2BM | | Name: | DIBROMOMETHANE | | Formula: | C H2 Br2 | | SMILES: | BrCBr | | InChi: | InChI=1S/CH2Br2/c2-1-3/h1H2 | | Definition date: | 2000-10-13 | | Last modified: | 2011-06-04 | | Identifier: | dibromomethane |
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 | | 8PP | | Name: | 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-OCTAMETHYLDOTRIACONTA-2,6,10,14,18,22,26,30-OCTAENYL]PHENOL | | Formula: | C46 H70 O | | SMILES: | Oc1ccccc1C/C=C(C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CC/C=C(/C)C | | InChi: | InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ | | Definition date: | 2004-12-06 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]phenol |
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