 | | Z10 | | Name: | [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron | | Formula: | C15 H16 B F N O4 | | SMILES: | C[CH](NC(=O)c1c(F)cccc1c2ccccc2)[B-](O)(O)O | | InChi: | InChI=1S/C15H16BFNO4/c1-10(16(20,21)22)18-15(19)14-12(8-5-9-13(14)17)11-6-3-2-4-7-11/h2-10,20-22H,1H3,(H,18,19)/q-1/t10-/m1/s1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-29 | | Identifier: | [(1S)-1-[(2-fluoro-6-phenyl-phenyl)carbonylamino]ethyl]-trihydroxy-boron |
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 | | A01 | | Name: | [(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON | | Formula: | C10 H15 B N O6 | | SMILES: | COc1cccc(OC)c1C(=O)NC[B-](O)(O)O | | InChi: | InChI=1S/C10H15BNO6/c1-17-7-4-3-5-8(18-2)9(7)10(13)12-6-11(14,15)16/h3-5,14-16H,6H2,1-2H3,(H,12,13)/q-1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-29 | | Identifier: | [(2,6-dimethoxyphenyl)carbonylamino]methyl-trihydroxy-boron |
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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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 | | CA7 | | Name: | 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside | | Formula: | C25 H46 O11 | | SMILES: | O(CCCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO | | InChi: | InChI=1S/C25H46O11/c26-13-16-18(28)19(29)21(31)25(34-16)36-23-17(14-27)35-24(22(32)20(23)30)33-12-8-3-1-2-5-9-15-10-6-4-7-11-15/h15-32H,1-14H2/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-/m1/s1 | | Definition date: | 2011-04-20 | | Last modified: | 2011-07-29 | | Identifier: | 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside |
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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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 | | E06 | | Name: | [(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron | | Formula: | C9 H11 B F2 N O4 | | SMILES: | C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O | | InChi: | InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m0/s1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-29 | | Identifier: | [(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron |
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 | | E07 | | Name: | TRIHYDROXY-[(1S)-1-[[2-(PHENYLMETHYL)PHENYL]CARBONYLAMINO]ETHYL]BORON | | Formula: | C16 H19 B N O4 | | SMILES: | C[CH](NC(=O)c1ccccc1Cc2ccccc2)[B](O)(O)O | | InChi: | InChI=1S/C16H19BNO4/c1-12(17(20,21)22)18-16(19)15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12,20-22H,11H2,1H3,(H,18,19)/q-1/t12-/m1/s1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-29 | | Identifier: | trihydroxy-[(1S)-1-[[2-(phenylmethyl)phenyl]carbonylamino]ethyl]boron |
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 | | E08 | | Name: | TRIHYDROXY-[(1S)-1-[(2-PROPAN-2-YLPHENYL)CARBONYLAMINO]ETHYL]BORON | | Formula: | C12 H19 B N O4 | | SMILES: | CC(C)c1ccccc1C(=O)N[CH](C)[B-](O)(O)O | | InChi: | InChI=1S/C12H19BNO4/c1-8(2)10-6-4-5-7-11(10)12(15)14-9(3)13(16,17)18/h4-9,16-18H,1-3H3,(H,14,15)/q-1/t9-/m1/s1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-29 | | Identifier: | trihydroxy-[(1S)-1-[(2-propan-2-ylphenyl)carbonylamino]ethyl]boron |
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 | | FAV | | Name: | N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide | | Formula: | C19 H14 Cl N O2 S | | SMILES: | Clc1ccccc1N(C(=O)c3sc2c4ccccc4OCc2c3)C | | InChi: | InChI=1S/C19H14ClNO2S/c1-21(15-8-4-3-7-14(15)20)19(22)17-10-12-11-23-16-9-5-2-6-13(16)18(12)24-17/h2-10H,11H2,1H3 | | Definition date: | 2011-04-12 | | Last modified: | 2011-07-29 | | Identifier: | N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide |
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 | | FAZ | | Name: | 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide | | Formula: | C22 H19 Cl N2 O3 S | | SMILES: | Clc1ccccc1N(C(=O)c3sc2c4ccc(NC(=O)C)cc4OCCc2c3)C | | InChi: | InChI=1S/C22H19ClN2O3S/c1-13(26)24-15-7-8-16-19(12-15)28-10-9-14-11-20(29-21(14)16)22(27)25(2)18-6-4-3-5-17(18)23/h3-8,11-12H,9-10H2,1-2H3,(H,24,26) | | Definition date: | 2011-04-12 | | Last modified: | 2011-07-29 | | Identifier: | 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide |
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 | | EO9 | | Name: | [(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron | | Formula: | C9 H11 B F2 N O4 | | SMILES: | C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O | | InChi: | InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m1/s1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-29 | | Identifier: | [(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron |
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 | | 2A3 | | Name: | (2R)-2-aminopropan-1-ol | | Formula: | C3 H9 N O | | SMILES: | OCC(N)C | | InChi: | InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m1/s1 | | Definition date: | 2010-10-11 | | Last modified: | 2011-07-29 | | Identifier: | (2R)-2-aminopropan-1-ol |
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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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 | | ZA3 | | Name: | TRIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON | | Formula: | C8 H10 B N2 O6 | | SMILES: | O[B-](O)(O)CNC(=O)c1ccccc1[N+]([O-])=O | | InChi: | InChI=1S/C8H10BN2O6/c12-8(10-5-9(13,14)15)6-3-1-2-4-7(6)11(16)17/h1-4,13-15H,5H2,(H,10,12)/q-1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-22 | | Identifier: | trihydroxy-[[(2-nitrophenyl)carbonylamino]methyl]boron |
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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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 | | BH6 | | Name: | {[(2-chlorobenzoyl)amino]methyl}boronic acid | | Formula: | C8 H9 B Cl N O3 | | SMILES: | O=C(c1ccccc1Cl)NCB(O)O | | InChi: | InChI=1S/C8H9BClNO3/c10-7-4-2-1-3-6(7)8(12)11-5-9(13)14/h1-4,13-14H,5H2,(H,11,12) | | Definition date: | 2011-01-13 | | Last modified: | 2011-07-22 | | Identifier: | {[(2-chlorobenzoyl)amino]methyl}boronic acid |
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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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 | | 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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 | | 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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 | | FP5 | | Name: | PHENYLACETAMIDOMETHYL BORONIC ACID | | Formula: | C9 H12 B N O3 | | SMILES: | OB(O)CNC(=O)Cc1ccccc1 | | InChi: | InChI=1S/C9H12BNO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5,13-14H,6-7H2,(H,11,12) | | Definition date: | 2011-01-12 | | Last modified: | 2011-07-22 | | Identifier: | (2-phenylethanoylamino)methylboronic 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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 | | 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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 | | 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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 | | PMU | | Name: | (3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol | | Formula: | C17 H22 N4 O3 | | SMILES: | n1c(cc(nc1N)c2c(O)ccc(c2)N3CC(O)C(O)C3)C(C)C | | InChi: | InChI=1S/C17H22N4O3/c1-9(2)12-6-13(20-17(18)19-12)11-5-10(3-4-14(11)22)21-7-15(23)16(24)8-21/h3-6,9,15-16,22-24H,7-8H2,1-2H3,(H2,18,19,20)/t15-,16-/m0/s1 | | Definition date: | 2011-05-23 | | Last modified: | 2011-07-15 | | Identifier: | (3S,4S)-1-{3-[2-amino-6-(propan-2-yl)pyrimidin-4-yl]-4-hydroxyphenyl}pyrrolidine-3,4-diol |
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 | | 0BB | | Name: | 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid | | Formula: | C21 H20 N2 O3 S | | SMILES: | O=C(O)CCCN2c1ccccc1N(C2=O)Cc3c4c(cccc4sc3)C | | InChi: | InChI=1S/C21H20N2O3S/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22(21(23)26)11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25) | | Definition date: | 2011-05-23 | | Last modified: | 2011-07-15 | | Identifier: | 4-{3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}butanoic acid |
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