 | | MZX | | Name: | 5,8-dimethoxy-4-methylquinolin-2(1H)-one | | Formula: | C12 H13 N O3 | | SMILES: | O=C2C=C(c1c(OC)ccc(OC)c1N2)C | | InChi: | InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14) | | Definition date: | 2010-07-01 | | Last modified: | 2011-07-29 | | Identifier: | 5,8-dimethoxy-4-methylquinolin-2(1H)-one |
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 | | 659 | | Name: | N-[(E)-3-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide | | Formula: | C26 H24 F2 N6 O5 | | SMILES: | Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NC)C(O)C5F | | InChi: | InChI=1S/C26H24F2N6O5/c1-29-23-20-24(32-11-31-23)34(12-33-20)26-22(37)19(28)18(39-26)3-2-8-30-25(38)16-9-14(10-17(35)21(16)36)13-4-6-15(27)7-5-13/h2-7,9-12,18-19,22,26,35-37H,8H2,1H3,(H,30,38)(H,29,31,32)/b3-2+/t18-,19+,22-,26-/m1/s1 | | Definition date: | 2010-07-23 | | Last modified: | 2011-07-29 | | Identifier: | N-methyl-9-[(5E)-3,5,6,7-tetradeoxy-3-fluoro-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-xylo-hept-5-enofuranosyl]-9H-purin-6-amine |
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 | | RX0 | | Name: | [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone | | Formula: | C29 H40 N2 O4 | | SMILES: | O=C(N3CCCC(C(O)(c2ccccc2c1ccccc1)CCCCOC)C3)C4CC(N)C(O)C4 | | InChi: | InChI=1S/C29H40N2O4/c1-35-17-8-7-15-29(34,25-14-6-5-13-24(25)21-10-3-2-4-11-21)23-12-9-16-31(20-23)28(33)22-18-26(30)27(32)19-22/h2-6,10-11,13-14,22-23,26-27,32,34H,7-9,12,15-20,30H2,1H3/t22-,23+,26+,27-,29-/m0/s1 | | Definition date: | 2011-02-14 | | Last modified: | 2011-07-29 | | Identifier: | [(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone |
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 | | SKE | | Name: | 4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide | | Formula: | C15 H12 F2 N6 O3 S | | SMILES: | O=C(c1c(F)cccc1F)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N | | InChi: | InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22) | | Definition date: | 2010-08-19 | | Last modified: | 2011-07-29 | | Identifier: | 4-{[5-amino-1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-yl]amino}benzenesulfonamide |
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 | | FNK | | Name: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | | Formula: | C32 H43 N9 O16 P2 | | SMILES: | Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)NC3=O)C(=O)CC(C)C | | InChi: | InChI=1S/C32H43N9O16P2/c1-13(2)5-21(44)41-17-7-15(4)14(3)6-16(17)39(29-23(41)30(48)38-32(49)37-29)8-18(42)24(45)19(43)9-54-58(50,51)57-59(52,53)55-10-20-25(46)26(47)31(56-20)40-12-36-22-27(33)34-11-35-28(22)40/h6-7,11-13,18-20,24-26,31,42-43,45-47H,5,8-10H2,1-4H3,(H,50,51)(H,52,53)(H2,33,34,35)(H2,37,38,48,49)/t18-,19+,20+,24-,25+,26+,31+/m0/s1 | | Definition date: | 2011-07-11 | | Last modified: | 2011-07-27 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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 | | BO7 | | Name: | 2,6-DIMETHOXYBENZOIC ACID | | Formula: | C9 H10 O4 | | SMILES: | COc1cccc(OC)c1C(O)=O | | InChi: | InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) | | Definition date: | 2011-01-17 | | Last modified: | 2011-07-22 | | Identifier: | 2,6-dimethoxybenzoic acid |
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 | | 33D | | Name: | 3,3-DIMETHYLBUTAN-1-OL | | Formula: | C6 H14 O | | SMILES: | CC(C)(C)CCO | | InChi: | InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3 | | Definition date: | 2011-01-17 | | Last modified: | 2011-07-22 | | Identifier: | 3,3-dimethylbutan-1-ol |
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 | | B6P | | Name: | P1,P6-Di(adenosine-5') hexaphosphate | | Formula: | C20 H30 N10 O25 P6 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O | | InChi: | InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | | Definition date: | 2011-05-27 | | Last modified: | 2011-07-22 | | Identifier: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate |
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 | | 3LI | | Name: | (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide | | Formula: | C28 H33 Cl N10 O4 S | | SMILES: | Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NCC(=O)NO)CSC3)Nc4c(cccc4C(=O)NC)C)CC5 | | InChi: | InChI=1S/C28H33ClN10O4S/c1-17-6-5-7-18(24(41)30-2)23(17)32-26-33-27(38-12-10-37(11-13-38)20-9-4-3-8-19(20)29)35-28(34-26)39-16-44-15-21(39)25(42)31-14-22(40)36-43/h3-9,21,43H,10-16H2,1-2H3,(H,30,41)(H,31,42)(H,36,40)(H,32,33,34,35)/t21-/m0/s1 | | Definition date: | 2011-07-12 | | Last modified: | 2011-07-22 | | Identifier: | (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide |
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 | | 3OS | | Name: | 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{[(2-hydroxyethoxy)imino]methyl}benzamide | | Formula: | C20 H18 F3 N3 O5 | | SMILES: | O=C(NOCCO)c1c(c(F)c(F)c(C=NOCCO)c1)Nc2ccc(C#C)cc2F | | InChi: | InChI=1S/C20H18F3N3O5/c1-2-12-3-4-16(15(21)9-12)25-19-14(20(29)26-31-8-6-28)10-13(17(22)18(19)23)11-24-30-7-5-27/h1,3-4,9-11,25,27-28H,5-8H2,(H,26,29)/b24-11+ | | Definition date: | 2010-09-14 | | Last modified: | 2011-07-22 | | Identifier: | 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)-5-{(E)-[(2-hydroxyethoxy)imino]methyl}benzamide |
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 | | FBO | | Name: | L-phenylalanyl-N6-[(benzyloxy)carbonyl]-N1-hydroxy-L-lysinamide | | Formula: | C23 H30 N4 O5 | | SMILES: | O=C(NO)C(NC(=O)C(N)Cc1ccccc1)CCCCNC(=O)OCc2ccccc2 | | InChi: | InChI=1S/C23H30N4O5/c24-19(15-17-9-3-1-4-10-17)21(28)26-20(22(29)27-31)13-7-8-14-25-23(30)32-16-18-11-5-2-6-12-18/h1-6,9-12,19-20,31H,7-8,13-16,24H2,(H,25,30)(H,26,28)(H,27,29)/t19-,20-/m0/s1 | | Definition date: | 2011-01-24 | | Last modified: | 2011-07-22 | | Identifier: | L-phenylalanyl-N~6~-[(benzyloxy)carbonyl]-N-hydroxy-L-lysinamide |
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 | | 4LI | | Name: | (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide | | Formula: | C27 H32 Cl N9 O2 S | | SMILES: | Clc1ccccc1N5CCN(c2nc(nc(n2)N3C(C(=O)NC)CSC3)Nc4c(cccc4C(=O)NC)C)CC5 | | InChi: | InChI=1S/C27H32ClN9O2S/c1-17-7-6-8-18(23(38)29-2)22(17)31-25-32-26(34-27(33-25)37-16-40-15-21(37)24(39)30-3)36-13-11-35(12-14-36)20-10-5-4-9-19(20)28/h4-10,21H,11-16H2,1-3H3,(H,29,38)(H,30,39)(H,31,32,33,34)/t21-/m0/s1 | | Definition date: | 2011-07-13 | | Last modified: | 2011-07-22 | | Identifier: | (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide |
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 | | M7R | | Name: | (2R)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid | | Formula: | C37 H43 N O4 | | SMILES: | O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6 | | InChi: | InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m1/s1 | | Definition date: | 2010-09-07 | | Last modified: | 2011-07-22 | | Identifier: | (2R)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid |
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 | | M7S | | Name: | (2S)-2-benzyl-3-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic acid | | Formula: | C37 H43 N O4 | | SMILES: | O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)C46CC5CC(CC(C4)C5)C6 | | InChi: | InChI=1S/C37H43NO4/c1-2-14-42-34-13-8-26(19-31(36(40)41)18-25-6-4-3-5-7-25)20-32(34)24-38-35(39)30-9-11-33(12-10-30)37-21-27-15-28(22-37)17-29(16-27)23-37/h3-13,20,27-29,31H,2,14-19,21-24H2,1H3,(H,38,39)(H,40,41)/t27-,28+,29-,31-,37-/m0/s1 | | Definition date: | 2010-09-07 | | Last modified: | 2011-07-22 | | Identifier: | (2S)-2-benzyl-3-{4-propoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]phenyl}propanoic acid |
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 | | 5LI | | Name: | 2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide | | Formula: | C10 H10 Cl2 N2 O3 | | SMILES: | Clc1c(C(=O)NCCN(O)C=O)cccc1Cl | | InChi: | InChI=1S/C10H10Cl2N2O3/c11-8-3-1-2-7(9(8)12)10(16)13-4-5-14(17)6-15/h1-3,6,17H,4-5H2,(H,13,16) | | Definition date: | 2011-07-14 | | Last modified: | 2011-07-22 | | Identifier: | 2,3-dichloro-N-{2-[formyl(hydroxy)amino]ethyl}benzamide |
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 | | RMO | | Name: | [arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum | | Formula: | As H Mo O3 S | | SMILES: | O=[Mo]1O[As](O)S1 | | InChi: | InChI=1S/AsHO2S.Mo.O/c2-1(3)4 | | Definition date: | 2011-04-22 | | Last modified: | 2011-07-22 | | Identifier: | [arsenothionito(2-)-kappa~2~O,S](oxo)molybdenum |
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 | | SX0 | | Name: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) | | Formula: | C15 H20 Br N5 O5 S | | SMILES: | O=C(O)C(N)CCSCC3OC(n2cc(Br)c1c(ncnc12)N)C(O)C3O | | InChi: | InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8+,10+,11+,14+/m0/s1 | | Definition date: | 2011-07-20 | | Last modified: | 2011-07-22 | | Identifier: | (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}sulfanyl)butanoic acid (non-preferred name) |
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 | | LCS | | Name: | [5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate | | Formula: | C11 H14 N3 O7 P | | SMILES: | O=C2/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CON2 | | InChi: | InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/b13-9+ | | Definition date: | 1999-11-17 | | Last modified: | 2011-07-21 | | Identifier: | [5-hydroxy-6-methyl-4-({[(4E)-3-oxo-1,2-oxazolidin-4-ylidene]amino}methyl)pyridin-3-yl]methyl dihydrogen phosphate |
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 | | XK9 | | Name: | N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide | | Formula: | C18 H17 N7 O4 | | SMILES: | [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(C(=NNC(=[N@H])NO)C)cc3 | | InChi: | InChI=1S/C18H17N7O4/c1-10(22-23-18(19)24-27)11-5-7-13(8-6-11)20-17(26)14-9-12-3-2-4-15(25(28)29)16(12)21-14/h2-9,21,27H,1H3,(H,20,26)(H3,19,23,24)/b22-10+ | | Definition date: | 2010-07-07 | | Last modified: | 2011-07-15 | | Identifier: | N-{4-[(1E)-N-(N-hydroxycarbamimidoyl)ethanehydrazonoyl]phenyl}-7-nitro-1H-indole-2-carboxamide |
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 | | FV1 | | Name: | dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium | | Formula: | C3 H8 O7 P V | | SMILES: | O=[V](OP(=O)(O)C1OC1C)(O)O | | InChi: | InChI=1S/C3H7O4P.2H2O.O.V/c1-2-3(7-2)8(4,5)6 | | Definition date: | 2011-03-07 | | Last modified: | 2011-07-15 | | Identifier: | dihydroxy{[(2R,3S)-3-methyloxiran-2-yl]phosphonato-kappaO}oxovanadium |
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 | | 1DI | | Name: | (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one | | Formula: | C17 H16 Cl2 N2 O | | SMILES: | Clc1ccc(c(Cl)c1)CC(N)C(=O)N3Cc2ccccc2C3 | | InChi: | InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1 | | Definition date: | 2011-06-16 | | Last modified: | 2011-07-15 | | Identifier: | (2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one |
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 | | HX2 | | Name: | (2R,5R)-hexane-2,5-diol | | Formula: | C6 H14 O2 | | SMILES: | OC(C)CCC(O)C | | InChi: | InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m1/s1 | | Definition date: | 2011-04-05 | | Last modified: | 2011-07-15 | | Identifier: | (2R,5R)-hexane-2,5-diol |
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 | | FDR | | Name: | 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one | | Formula: | C10 H10 N2 O S | | SMILES: | O=C1c2c3c(sc2N=C(N1)C)CCC3 | | InChi: | InChI=1S/C10H10N2OS/c1-5-11-9(13)8-6-3-2-4-7(6)14-10(8)12-5/h2-4H2,1H3,(H,11,12,13) | | Definition date: | 2011-06-29 | | Last modified: | 2011-07-15 | | Identifier: | 2-methyl-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one |
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 | | FM4 | | Name: | [(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic acid | | Formula: | C3 H8 O7 P2 | | SMILES: | C[CH]1O[CH]1[P](O)(=O)O[P](O)(O)=O | | InChi: | InChI=1S/C3H8O7P2/c1-2-3(9-2)11(4,5)10-12(6,7)8/h2-3H,1H3,(H,4,5)(H2,6,7,8)/t2-,3+/m0/s1 | | Definition date: | 2011-02-25 | | Last modified: | 2011-07-15 | | Identifier: | [(2R,3S)-3-methyloxiran-2-yl]-phosphonooxy-phosphinic acid |
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 | | 5AB | | Name: | [(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate | | Formula: | C7 H17 B N O5 | | SMILES: | O=C(O)C(N)(CCCC[B-](O)(O)O)C | | InChi: | InChI=1S/C7H17BNO5/c1-7(9,6(10)11)4-2-3-5-8(12,13)14/h12-14H,2-5,9H2,1H3,(H,10,11)/q-1/t7-/m0/s1 | | Definition date: | 2011-06-28 | | Last modified: | 2011-07-15 | | Identifier: | [(5S)-5-amino-5-carboxyhexyl](trihydroxy)borate(1-) |
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