 | | K2E | | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate | | Formula: | C30 H40 N2 O9 S | | SMILES: | O=S(=O)(c2cc1OCOc1cc2)N(CC(CC)CC)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5 | | InChi: | InChI=1S/C30H40N2O9S/c1-3-20(4-2)16-32(42(35,36)22-10-11-26-27(15-22)40-19-39-26)17-25(33)24(14-21-8-6-5-7-9-21)31-30(34)41-28-18-38-29-23(28)12-13-37-29/h5-11,15,20,23-25,28-29,33H,3-4,12-14,16-19H2,1-2H3,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1 | | Definition date: | 2010-08-04 | | Last modified: | 2011-08-05 | | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzodioxol-5-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
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 | | NH5 | | Name: | N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide | | Formula: | C29 H38 Cl2 N4 O4 | | SMILES: | Clc1ccc(cc1Cl)CCNCCC(=O)N(C2CCCCC2)CCNCCc3ccc(O)c4NC(=O)COc34 | | InChi: | InChI=1S/C29H38Cl2N4O4/c30-23-8-6-20(18-24(23)31)10-13-32-15-12-27(38)35(22-4-2-1-3-5-22)17-16-33-14-11-21-7-9-25(36)28-29(21)39-19-26(37)34-28/h6-9,18,22,32-33,36H,1-5,10-17,19H2,(H,34,37) | | Definition date: | 2011-06-06 | | Last modified: | 2011-08-05 | | Identifier: | N-cyclohexyl-N~3~-[2-(3,4-dichlorophenyl)ethyl]-N-(2-{[2-(5-hydroxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethyl]amino}ethyl)-beta-alaninamide |
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 | | A61 | | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate | | Formula: | C30 H39 N3 O7 S2 | | SMILES: | O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(CC)CC)S(=O)(=O)c4ccc5ncsc5c4 | | InChi: | InChI=1S/C30H39N3O7S2/c1-3-20(4-2)16-33(42(36,37)22-10-11-24-28(15-22)41-19-31-24)17-26(34)25(14-21-8-6-5-7-9-21)32-30(35)40-27-18-39-29-23(27)12-13-38-29/h5-11,15,19-20,23,25-27,29,34H,3-4,12-14,16-18H2,1-2H3,(H,32,35)/t23-,25-,26+,27-,29+/m0/s1 | | Definition date: | 2010-08-04 | | Last modified: | 2011-08-05 | | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
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 | | OYS | | Name: | 2-phenyl-N-(4-sulfamoylphenyl)acetamide | | Formula: | C14 H14 N2 O3 S | | SMILES: | O=S(=O)(N)c2ccc(NC(=O)Cc1ccccc1)cc2 | | InChi: | InChI=1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)16-14(17)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19) | | Definition date: | 2010-10-01 | | Last modified: | 2011-08-05 | | Identifier: | 2-phenyl-N-(4-sulfamoylphenyl)acetamide |
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 | | 3OJ | | Name: | 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile | | Formula: | C15 H9 B N2 O3 | | SMILES: | N#Cc3cc(Oc2cc1c(B(O)OC1)cc2)ccc3C#N | | InChi: | InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2 | | Definition date: | 2010-07-21 | | Last modified: | 2011-08-05 | | Identifier: | 4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile |
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 | | RYJ | | Name: | 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide | | Formula: | C9 H9 F3 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)F)cc1 | | InChi: | InChI=1S/C9H9F3N2O3S/c10-9(11,12)5-14-8(15)6-1-3-7(4-2-6)18(13,16)17/h1-4H,5H2,(H,14,15)(H2,13,16,17) | | Definition date: | 2011-05-13 | | Last modified: | 2011-08-05 | | Identifier: | 4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide |
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 | | RYV | | Name: | N-ethyl-4-sulfamoylbenzamide | | Formula: | C9 H12 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCC)cc1 | | InChi: | InChI=1S/C9H12N2O3S/c1-2-11-9(12)7-3-5-8(6-4-7)15(10,13)14/h3-6H,2H2,1H3,(H,11,12)(H2,10,13,14) | | Definition date: | 2011-05-13 | | Last modified: | 2011-08-05 | | Identifier: | N-ethyl-4-sulfamoylbenzamide |
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 | | RYX | | Name: | N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide | | Formula: | C10 H9 F5 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)F)cc1 | | InChi: | InChI=1S/C10H9F5N2O3S/c11-9(12,10(13,14)15)5-17-8(18)6-1-3-7(4-2-6)21(16,19)20/h1-4H,5H2,(H,17,18)(H2,16,19,20) | | Definition date: | 2011-05-16 | | Last modified: | 2011-08-05 | | Identifier: | N-(2,2,3,3,3-pentafluoropropyl)-4-sulfamoylbenzamide |
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 | | RYY | | Name: | N-propyl-4-sulfamoylbenzamide | | Formula: | C10 H14 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCCC)cc1 | | InChi: | InChI=1S/C10H14N2O3S/c1-2-7-12-10(13)8-3-5-9(6-4-8)16(11,14)15/h3-6H,2,7H2,1H3,(H,12,13)(H2,11,14,15) | | Definition date: | 2011-05-16 | | Last modified: | 2011-08-05 | | Identifier: | N-propyl-4-sulfamoylbenzamide |
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 | | RYZ | | Name: | N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide | | Formula: | C11 H9 F7 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)cc1 | | InChi: | InChI=1S/C11H9F7N2O3S/c12-9(13,10(14,15)11(16,17)18)5-20-8(21)6-1-3-7(4-2-6)24(19,22)23/h1-4H,5H2,(H,20,21)(H2,19,22,23) | | Definition date: | 2011-05-16 | | Last modified: | 2011-08-05 | | Identifier: | N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-sulfamoylbenzamide |
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 | | RZ0 | | Name: | N-butyl-4-sulfamoylbenzamide | | Formula: | C11 H16 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCCCC)cc1 | | InChi: | InChI=1S/C11H16N2O3S/c1-2-3-8-13-11(14)9-4-6-10(7-5-9)17(12,15)16/h4-7H,2-3,8H2,1H3,(H,13,14)(H2,12,15,16) | | Definition date: | 2011-05-16 | | Last modified: | 2011-08-05 | | Identifier: | N-butyl-4-sulfamoylbenzamide |
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 | | RZ1 | | Name: | N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide | | Formula: | C12 H9 F9 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 | | InChi: | InChI=1S/C12H9F9N2O3S/c13-9(14,10(15,16)11(17,18)12(19,20)21)5-23-8(24)6-1-3-7(4-2-6)27(22,25)26/h1-4H,5H2,(H,23,24)(H2,22,25,26) | | Definition date: | 2011-05-16 | | Last modified: | 2011-08-05 | | Identifier: | N-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4-sulfamoylbenzamide |
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 | | RZ5 | | Name: | N-pentyl-4-sulfamoylbenzamide | | Formula: | C12 H18 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCCCCC)cc1 | | InChi: | InChI=1S/C12H18N2O3S/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)18(13,16)17/h5-8H,2-4,9H2,1H3,(H,14,15)(H2,13,16,17) | | Definition date: | 2011-05-16 | | Last modified: | 2011-08-05 | | Identifier: | N-pentyl-4-sulfamoylbenzamide |
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 | | RZ7 | | Name: | 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide | | Formula: | C13 H9 F11 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 | | InChi: | InChI=1S/C13H9F11N2O3S/c14-9(15,10(16,17)11(18,19)12(20,21)13(22,23)24)5-26-8(27)6-1-3-7(4-2-6)30(25,28)29/h1-4H,5H2,(H,26,27)(H2,25,28,29) | | Definition date: | 2011-05-17 | | Last modified: | 2011-08-05 | | Identifier: | 4-sulfamoyl-N-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)benzamide |
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 | | RZ8 | | Name: | N-hexyl-4-sulfamoylbenzamide | | Formula: | C13 H20 N2 O3 S | | SMILES: | O=S(=O)(N)c1ccc(C(=O)NCCCCCC)cc1 | | InChi: | InChI=1S/C13H20N2O3S/c1-2-3-4-5-10-15-13(16)11-6-8-12(9-7-11)19(14,17)18/h6-9H,2-5,10H2,1H3,(H,15,16)(H2,14,17,18) | | Definition date: | 2011-05-17 | | Last modified: | 2011-08-05 | | Identifier: | N-hexyl-4-sulfamoylbenzamide |
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 | | D36 | | Name: | N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide | | Formula: | C20 H28 N8 O2 S | | SMILES: | O=S(=O)(N(c1ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)CCN)C | | InChi: | InChI=1S/C20H28N8O2S/c1-31(29,30)27(11-10-21)18-9-8-16(14-22-18)25-20-23-12-15-13-24-28(19(15)26-20)17-6-4-2-3-5-7-17/h8-9,12-14,17H,2-7,10-11,21H2,1H3,(H,23,25,26) | | Definition date: | 2011-03-14 | | Last modified: | 2011-08-05 | | Identifier: | N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide |
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 | | D37 | | Name: | N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide | | Formula: | C18 H23 N7 O2 S | | SMILES: | O=S(=O)(Nc1ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)C | | InChi: | InChI=1S/C18H23N7O2S/c1-28(26,27)24-16-9-8-14(12-19-16)22-18-20-10-13-11-21-25(17(13)23-18)15-6-4-2-3-5-7-15/h8-12,15H,2-7H2,1H3,(H,19,24)(H,20,22,23) | | Definition date: | 2011-03-14 | | Last modified: | 2011-08-05 | | Identifier: | N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide |
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 | | F53 | | Name: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate | | Formula: | C30 H42 N2 O8 S | | SMILES: | O=S(=O)(c1ccc(cc1)CO)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4 | | InChi: | InChI=1S/C30H42N2O8S/c1-3-21(4-2)17-32(41(36,37)24-12-10-23(19-33)11-13-24)18-27(34)26(16-22-8-6-5-7-9-22)31-30(35)40-28-20-39-29-25(28)14-15-38-29/h5-13,21,25-29,33-34H,3-4,14-20H2,1-2H3,(H,31,35)/t25-,26-,27+,28-,29+/m0/s1 | | Definition date: | 2010-08-04 | | Last modified: | 2011-08-05 | | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate |
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 | | TCH | | Name: | TAUROCHOLIC ACID | | Formula: | C26 H45 N O7 S | | SMILES: | O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C | | InChi: | InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-08-04 | | Identifier: | 2-{[(3beta,5beta,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid |
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 | | ZA4 | | Name: | [(2-FLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON | | Formula: | C8 H10 B F N O4 | | SMILES: | O[B-](O)(O)CNC(=O)c1ccccc1F | | InChi: | InChI=1S/C8H10BFNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-29 | | Identifier: | [(2-fluorophenyl)carbonylamino]methyl-trihydroxy-boron |
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 | | ZA5 | | Name: | [(2,6-DIFLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON | | Formula: | C8 H9 B F2 N O4 | | SMILES: | O[B-](O)(O)CNC(=O)c1c(F)cccc1F | | InChi: | InChI=1S/C8H9BF2NO4/c10-5-2-1-3-6(11)7(5)8(13)12-4-9(14,15)16/h1-3,14-16H,4H2,(H,12,13)/q-1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-29 | | Identifier: | [(2,6-difluorophenyl)carbonylamino]methyl-trihydroxy-boron |
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 | | XEG | | Name: | (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate | | Formula: | C22 H18 O10 | | SMILES: | O=C(OC2Cc3c(OC2c1ccc(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4 | | InChi: | InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1 | | Definition date: | 2011-02-08 | | Last modified: | 2011-07-29 | | Identifier: | (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate |
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 | | ZG1 | | Name: | 1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine | | Formula: | C21 H27 N7 O3 | | SMILES: | O=C(N1CCCC1)Cc2nc(on2)c4c(NC3CCOCC3)c5cnn(c5nc4)CC | | InChi: | InChI=1S/C21H27N7O3/c1-2-28-20-15(13-23-28)19(24-14-5-9-30-10-6-14)16(12-22-20)21-25-17(26-31-21)11-18(29)27-7-3-4-8-27/h12-14H,2-11H2,1H3,(H,22,24) | | Definition date: | 2010-07-29 | | Last modified: | 2011-07-29 | | Identifier: | 2-{5-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl}-1-(pyrrolidin-1-yl)ethanone |
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 | | ZG2 | | Name: | 5-[5-benzyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-oxazol-2-yl]-1-ethyl-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine | | Formula: | C29 H34 N6 O3 | | SMILES: | O=C(N1CCCC1)Cc2nc(oc2Cc3ccccc3)c4c(c5c(nc4)n(nc5)CC)NC6CCOCC6 | | InChi: | InChI=1S/C29H34N6O3/c1-2-35-28-22(19-31-35)27(32-21-10-14-37-15-11-21)23(18-30-28)29-33-24(17-26(36)34-12-6-7-13-34)25(38-29)16-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,2,6-7,10-17H2,1H3,(H,30,32) | | Definition date: | 2010-07-29 | | Last modified: | 2011-07-29 | | Identifier: | 2-{5-benzyl-2-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl}-1-(pyrrolidin-1-yl)ethanone |
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 | | Z06 | | Name: | (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron | | Formula: | C9 H11 B N O6 | | SMILES: | CC(=O)Nc1cc(cc(c1)[B-](O)(O)O)C(O)=O | | InChi: | InChI=1S/C9H11BNO6/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15,16)17/h2-4,15-17H,1H3,(H,11,12)(H,13,14)/q-1 | | Definition date: | 2010-12-15 | | Last modified: | 2011-07-29 | | Identifier: | (3-acetamido-5-carboxy-phenyl)-trihydroxy-boron |
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