 | | QEJ | | Name: | (2S)-pyrrolidine-2-carbonitrile | | Formula: | C5 H8 N2 | | SMILES: | N#CC1NCCC1 | | InChi: | InChI=1S/C5H8N2/c6-4-5-2-1-3-7-5/h5,7H,1-3H2/t5-/m0/s1 | | Definition date: | 2012-03-15 | | Last modified: | 2014-09-05 | | Identifier: | (2S)-pyrrolidine-2-carbonitrile |
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 | | QFH | | Name: | (2S,3S)-2,3-dihydroxy-2-methylbutanoic acid | | Formula: | C5 H10 O4 | | SMILES: | O=C(O)C(O)(C)C(O)C | | InChi: | InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-,5-/m0/s1 | | Definition date: | 2013-06-12 | | Last modified: | 2014-09-05 | | Release date: | 2013-09-11 | | Identifier: | (2S,3S)-2,3-dihydroxy-2-methylbutanoic acid |
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 | | QG9 | | Name: | METHYL ((S)-1-(2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)-2-(4-(PYRIDIN-4-YL)BENZYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE | | Formula: | C43 H51 N5 O6 | | SMILES: | O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccncc1)cc2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C | | InChi: | InChI=1S/C43H51N5O6/c1-42(2,3)38(45-41(53)54-4)39(51)46-47(27-30-15-17-31(18-16-30)32-19-22-44-23-20-32)24-10-21-43(26-29-11-6-5-7-12-29)36(50)28-48(40(43)52)37-34-14-9-8-13-33(34)25-35(37)49/h5-9,11-20,22-23,35-38,49-50H,10,21,24-28H2,1-4H3,(H,45,53)(H,46,51)/t35-,36-,37+,38-,43+/m1/s1 | | Definition date: | 2011-11-01 | | Last modified: | 2014-09-05 | | Identifier: | methyl [(2S)-1-{2-(3-{(3S,4S)-3-benzyl-4-hydroxy-1-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxopyrrolidin-3-yl}propyl)-2-[4-(pyridin-4-yl)benzyl]hydrazinyl}-3,3-dimethyl-1-oxobutan-2-yl]carbamate (non-preferred name) |
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 | | QLE | | Name: | [(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-bis(oxidanylidene)-1-oxacyclododec-9-en-4-yl] 3-(dimethylamino)propanoate | | Formula: | C22 H37 N O5 | | SMILES: | O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CCN(C)C)C1C)C)C)CC | | InChi: | InChI=1S/C22H37NO5/c1-8-19-14(2)9-10-18(24)15(3)13-16(4)21(17(5)22(26)27-19)28-20(25)11-12-23(6)7/h9-10,14-17,19,21H,8,11-13H2,1-7H3/b10-9+/t14-,15-,16+,17-,19-,21+/m1/s1 | | Definition date: | 2012-08-17 | | Last modified: | 2014-09-05 | | Release date: | 2013-08-28 | | Identifier: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethyl-beta-alaninate |
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 | | QLW | | Name: | N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine | | Formula: | C22 H25 N2 | | SMILES: | N(c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3)(C)C | | InChi: | InChI=1S/C22H25N2/c1-23(2)22-14-16-24(17-15-22)18-21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-7,10-17H,8-9,18H2,1-2H3/q+1 | | Definition date: | 2013-11-21 | | Last modified: | 2014-09-05 | | Release date: | 2014-01-15 | | Identifier: | 4-(dimethylamino)-1-[4-(2-phenylethyl)benzyl]pyridinium |
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 | | QMI | | Name: | 4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE | | Formula: | C12 H12 Br Cl2 N3 O2 S | | SMILES: | Clc1cc(Br)cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C | | InChi: | InChI=1S/C12H12BrCl2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(14)4-8(13)5-10(12)15/h4-5,17H,1-3H3 | | Definition date: | 2011-09-29 | | Last modified: | 2014-09-05 | | Identifier: | 4-bromo-2,6-dichloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide |
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 | | QMQ | | Name: | 1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)benzyl)-4- (dimethylamino)pyridinium | | Formula: | C30 H34 N7 | | SMILES: | n1c(c2ncn(c2nc1)Cc3ccc(cc3)CCCCc4ccc(cc4)C[n+]5ccc(N(C)C)cc5)N | | InChi: | InChI=1S/C30H34N7/c1-35(2)27-15-17-36(18-16-27)19-25-11-7-23(8-12-25)5-3-4-6-24-9-13-26(14-10-24)20-37-22-34-28-29(31)32-21-33-30(28)37/h7-18,21-22H,3-6,19-20H2,1-2H3,(H2,31,32,33)/q+1 | | Definition date: | 2013-02-06 | | Last modified: | 2014-09-05 | | Release date: | 2013-02-22 | | Identifier: | 1-[4-(4-{4-[(6-amino-9H-purin-9-yl)methyl]phenyl}butyl)benzyl]-4-(dimethylamino)pyridinium |
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 | | QN7 | | Name: | (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE | | Formula: | C24 H20 F3 N5 O | | SMILES: | Fc1c(OC)cccc1c2cccc(c2)C4(N=C(N)N3C4=NCC(F)(F)C3)c5ccncc5 | | InChi: | InChI=1S/C24H20F3N5O/c1-33-19-7-3-6-18(20(19)25)15-4-2-5-17(12-15)24(16-8-10-29-11-9-16)21-30-13-23(26,27)14-32(21)22(28)31-24/h2-12H,13-14H2,1H3,(H2,28,31)/t24-/m1/s1 | | Definition date: | 2011-12-19 | | Last modified: | 2014-09-05 | | Identifier: | (8S)-3,3-difluoro-8-(2'-fluoro-3'-methoxybiphenyl-3-yl)-8-(pyridin-4-yl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine |
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 | | QNI | | Name: | 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE | | Formula: | C14 H20 N6 | | SMILES: | n4c1c(ncnc1N3CCCC2(CCNCC2)C3)nc4 | | InChi: | InChI=1S/C14H20N6/c1-2-14(3-5-15-6-4-14)8-20(7-1)13-11-12(17-9-16-11)18-10-19-13/h9-10,15H,1-8H2,(H,16,17,18,19) | | Definition date: | 2013-02-20 | | Last modified: | 2014-09-05 | | Release date: | 2013-03-06 | | Identifier: | 2-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane |
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 | | QQY | | Name: | [(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2-oxidanylidene-2-sulfanyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol | | Formula: | C10 H12 N5 O5 P S | | SMILES: | O=P1(S)OC2C(OC(C2O1)CO)n3c4ncnc(N)c4nc3 | | InChi: | InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)18-10)19-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21-/m1/s1 | | Definition date: | 2012-11-22 | | Last modified: | 2014-09-05 | | Release date: | 2013-07-10 | | Identifier: | [(2R,3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2-oxido-2-sulfanyltetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methanol |
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 | | HR4 | | Name: | (2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide | | Formula: | C17 H17 F N5 O5 P S2 | | SMILES: | Fc1ccc(cc1)CSc3nc2c(ncnc2n3C5OC4COP(=O)(OC4C5O)S)N | | InChi: | InChI=1S/C17H17FN5O5PS2/c18-9-3-1-8(2-4-9)6-31-17-22-11-14(19)20-7-21-15(11)23(17)16-12(24)13-10(27-16)5-26-29(25,30)28-13/h1-4,7,10,12-13,16,24H,5-6H2,(H,25,30)(H2,19,20,21)/t10-,12-,13-,16-,29+/m1/s1 | | Definition date: | 2013-09-12 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | (2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide |
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 | | HR6 | | Name: | (2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide | | Formula: | C17 H18 N5 O5 P S2 | | SMILES: | O=P4(OCC5OC(n2c3ncnc(N)c3nc2SCc1ccccc1)C(O)C5O4)S | | InChi: | InChI=1S/C17H18N5O5PS2/c18-14-11-15(20-8-19-14)22(17(21-11)30-7-9-4-2-1-3-5-9)16-12(23)13-10(26-16)6-25-28(24,29)27-13/h1-5,8,10,12-13,16,23H,6-7H2,(H,24,29)(H2,18,19,20)/t10-,12-,13-,16-,28+/m1/s1 | | Definition date: | 2013-09-12 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | (2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide |
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 | | 26N | | Name: | Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide | | Formula: | C34 H30 F4 N6 O2 | | SMILES: | O=C(Nc1ccncc1)C(NC(=O)c2c(F)cc(cc2)N4CCN(c3ccc(cc3)C(F)(F)F)CC4)Cc6c5ccccc5nc6 | | InChi: | InChI=1S/C34H30F4N6O2/c35-29-20-26(44-17-15-43(16-18-44)25-7-5-23(6-8-25)34(36,37)38)9-10-28(29)32(45)42-31(33(46)41-24-11-13-39-14-12-24)19-22-21-40-30-4-2-1-3-27(22)30/h1-14,20-21,31,40H,15-19H2,(H,42,45)(H,39,41,46)/t31-/m1/s1 | | Definition date: | 2013-08-19 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide |
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 | | 27D | | Name: | 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone | | Formula: | C23 H19 F N6 O | | SMILES: | Fc1c(ccc2c1ccn2C(=O)Cc3nc(ccc3)C)c5c4c(ncnc4n(c5)C)N | | InChi: | InChI=1S/C23H19FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-9,11-12H,10H2,1-2H3,(H2,25,26,27) | | Definition date: | 2013-09-05 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone |
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 | | 27G | | Name: | benzyl butyl benzene-1,2-dicarboxylate | | Formula: | C19 H20 O4 | | SMILES: | O=C(OCc1ccccc1)c2ccccc2C(=O)OCCCC | | InChi: | InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 | | Definition date: | 2013-09-05 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | benzyl butyl benzene-1,2-dicarboxylate |
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 | | 27K | | Name: | butyl 4-hydroxybenzoate | | Formula: | C11 H14 O3 | | SMILES: | O=C(OCCCC)c1ccc(O)cc1 | | InChi: | InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 | | Definition date: | 2013-09-05 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | butyl 4-hydroxybenzoate |
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 | | 27L | | Name: | 4-(2,4,4-trimethylpentan-2-yl)phenol | | Formula: | C14 H22 O | | SMILES: | Oc1ccc(cc1)C(CC(C)(C)C)(C)C | | InChi: | InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 | | Definition date: | 2013-09-05 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | 4-(2,4,4-trimethylpentan-2-yl)phenol |
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 | | 27M | | Name: | bis(2,4-dihydroxyphenyl)methanone | | Formula: | C13 H10 O5 | | SMILES: | O=C(c1ccc(O)cc1O)c2ccc(O)cc2O | | InChi: | InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H | | Definition date: | 2013-09-05 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | bis(2,4-dihydroxyphenyl)methanone |
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 | | 27N | | Name: | 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol | | Formula: | C14 H11 Cl3 O2 | | SMILES: | ClC(Cl)(Cl)C(c1ccc(O)cc1)c2ccc(O)cc2 | | InChi: | InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H | | Definition date: | 2013-09-05 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol |
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 | | 27Q | | Name: | N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide | | Formula: | C16 H33 N2 O7 P | | SMILES: | O=P(OCC(C(O)C(=O)NCCC(=O)NCCCCCCC)(C)C)(O)O | | InChi: | InChI=1S/C16H33N2O7P/c1-4-5-6-7-8-10-17-13(19)9-11-18-15(21)14(20)16(2,3)12-25-26(22,23)24/h14,20H,4-12H2,1-3H3,(H,17,19)(H,18,21)(H2,22,23,24)/t14-/m0/s1 | | Definition date: | 2013-09-05 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide |
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 | | 2YK | | Name: | 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine | | Formula: | C17 H16 N6 O2 S | | SMILES: | n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC | | InChi: | InChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3 | | Definition date: | 2014-04-16 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | 6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine |
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 | | H07 | | Name: | (2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide | | Formula: | C17 H17 Cl N5 O6 P S | | SMILES: | Clc5ccc(Sc2nc1c(ncnc1n2C4OC3COP(=O)(OC3C4OC)O)N)cc5 | | InChi: | InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 | | Definition date: | 2013-09-12 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | (2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide |
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 | | MFK | | Name: | decanoyl-CoA | | Formula: | C31 H54 N7 O17 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCC | | InChi: | InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1 | | Definition date: | 2013-09-02 | | Last modified: | 2014-08-29 | | Release date: | 2014-09-03 | | Identifier: | S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} decanethioate (non-preferred name) |
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 | | XA7 | | Name: | TETRAHEXYL AMMONNIUM | | Formula: | C24 H52 N | | SMILES: | C(C[N+](CCCCCC)(CCCCCC)CCCCCC)CCCC | | InChi: | InChI=1S/C24H52N/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4/h5-24H2,1-4H3/q+1 | | Definition date: | 2014-07-29 | | Last modified: | 2014-08-22 | | Release date: | 2014-08-27 | | Identifier: | N,N,N-trihexylhexan-1-aminium |
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 | | FTD | | Name: | [(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate | | Formula: | C8 H14 F N3 O9 P2 S | | SMILES: | O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(F)C1)N)CS2 | | InChi: | InChI=1S/C8H14FN3O9P2S/c9-4-1-12(8(13)11-7(4)10)5-3-24-6(20-5)2-19-23(17,18)21-22(14,15)16/h5-6H,1-3,10H2,(H,11,13)(H,17,18)(H2,14,15,16)/t5-,6+/m0/s1 | | Definition date: | 2012-01-06 | | Last modified: | 2014-08-22 | | Release date: | 2014-08-27 | | Identifier: | [(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate |
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