 | | MOB | | Name: | 2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID | | Formula: | C15 H14 N2 O5 | | SMILES: | O=C(O)c2ccccc2/N=N/c1cc(OC)c(O)c(OC)c1 | | InChi: | InChI=1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)diazenyl]benzoic acid |
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 | | MPX | | Name: | 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE | | Formula: | C12 H19 N5 O2 S2 | | SMILES: | S=C(NN1CCN(CC1)C)Nc2ccc(cc2)S(=O)(=O)N | | InChi: | InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20) | | Definition date: | 2005-09-13 | | Last modified: | 2011-06-04 | | Identifier: | 4-{[(4-methylpiperazin-1-yl)carbamothioyl]amino}benzenesulfonamide |
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 | | MR0 | | Name: | N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE | | Formula: | C33 H40 F2 N4 O5 | | SMILES: | O=C(N)c1cc(cc(C(=O)N(CCC)CCC)c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc3cc(OC)ccc3 | | InChi: | InChI=1S/C33H40F2N4O5/c1-4-9-39(10-5-2)33(43)25-16-23(31(36)41)15-24(17-25)32(42)38-29(14-22-11-26(34)18-27(35)12-22)30(40)20-37-19-21-7-6-8-28(13-21)44-3/h6-8,11-13,15-18,29-30,37,40H,4-5,9-10,14,19-20H2,1-3H3,(H2,36,41)(H,38,42)/t29-,30+/m0/s1 | | Definition date: | 2007-03-28 | | Last modified: | 2011-06-04 | | Identifier: | N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dipropylbenzene-1,3,5-tricarboxamide |
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 | | MSB | | Name: | 1-METHYLOXY-4-SULFONE-BENZENE | | Formula: | C7 H8 O3 S | | SMILES: | 4-(dioxidosulfanyl)phenyl methyl ether | | InChi: | InChI=1S/C7H8O3S/c1-10-6-2-4-7(5-3-6)11(8)9/h2-5,11H,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 1-(dioxidosulfanyl)-4-methoxybenzene |
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 | | MSJ | | Name: | N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide | | Formula: | C17 H23 N3 O5 S | | SMILES: | O=S(=O)(c1ccccc1)NC(C)(C)CCCOCN2C=CC(=O)NC2=O | | InChi: | InChI=1S/C17H23N3O5S/c1-17(2,19-26(23,24)14-7-4-3-5-8-14)10-6-12-25-13-20-11-9-15(21)18-16(20)22/h3-5,7-9,11,19H,6,10,12-13H2,1-2H3,(H,18,21,22) | | Definition date: | 2010-12-06 | | Last modified: | 2011-06-04 | | Identifier: | N-{5-[(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methoxy]-2-methylpentan-2-yl}benzenesulfonamide |
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 | | MTB | | Name: | 2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID | | Formula: | C17 H18 N2 O3 | | SMILES: | O=C(O)c2ccccc2/N=N/c1ccc(O)c(c1)C(C)(C)C | | InChi: | InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(E)-(3-tert-butyl-4-hydroxyphenyl)diazenyl]benzoic acid |
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 | | CDK | | Name: | 4-[4-(3,4-DIMETHYL-2-OXO-2,3-DIHYDRO-THIAZOL-5-YL)-PYRIMIDIN-2-YLAMINO]-N-(2-METHOXY-ETHYL)-BENZENESULFONAMIDE | | Formula: | C18 H21 N5 O4 S2 | | SMILES: | O=C3SC(c1nc(ncc1)Nc2ccc(cc2)S(=O)(=O)NCCOC)=C(N3C)C | | InChi: | InChI=1S/C18H21N5O4S2/c1-12-16(28-18(24)23(12)2)15-8-9-19-17(22-15)21-13-4-6-14(7-5-13)29(25,26)20-10-11-27-3/h4-9,20H,10-11H2,1-3H3,(H,19,21,22) | | Definition date: | 2010-07-29 | | Last modified: | 2011-06-04 | | Identifier: | 4-{[4-(3,4-dimethyl-2-oxo-2,3-dihydro-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}-N-(2-methoxyethyl)benzenesulfonamide |
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 | | CEE | | Name: | (2-chloroethyl)benzene | | Formula: | C8 H9 Cl | | SMILES: | ClCCc1ccccc1 | | InChi: | InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 | | Definition date: | 2009-02-16 | | Last modified: | 2011-06-04 | | Identifier: | (2-chloroethyl)benzene |
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 | | CK8 | | Name: | N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE | | Formula: | C17 H19 N5 S | | SMILES: | n2c(c1sc(nc1C)C)ccnc2Nc3ccc(N(C)C)cc3 | | InChi: | InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21) | | Definition date: | 2003-07-11 | | Last modified: | 2011-06-04 | | Identifier: | N'-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N,N-dimethylbenzene-1,4-diamine |
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 | | CNO | | Name: | 2-{4-[(3{2-[4-(1-CARBOXY-1-METHYL-ETHOXY)-PHENYL]-ACETYLAMINO}-PHENYLCARBAMOYL)-METHYL]-PHENOXY}-2-METHYL-PROPIONIC ACID | | Formula: | C30 H32 N2 O8 | | SMILES: | O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cccc(c2)NC(=O)Cc3ccc(OC(C(=O)O)(C)C)cc3)(C)C | | InChi: | InChI=1S/C30H32N2O8/c1-29(2,27(35)36)39-23-12-8-19(9-13-23)16-25(33)31-21-6-5-7-22(18-21)32-26(34)17-20-10-14-24(15-11-20)40-30(3,4)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)(H,37,38) | | Definition date: | 2001-09-25 | | Last modified: | 2011-06-04 | | Identifier: | 2,2'-{benzene-1,3-diylbis[imino(2-oxoethane-2,1-diyl)benzene-4,1-diyloxy]}bis(2-methylpropanoic acid) |
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 | | COW | | Name: | Anthraniloyl-coenzyme A | | Formula: | C28 H41 N8 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)c4ccccc4N | | InChi: | InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1 | | Definition date: | 2009-04-28 | | Last modified: | 2011-06-04 | | Identifier: | S-{(9R,13R,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 2-aminobenzenecarbothioate (non-preferred name) |
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 | | 5AF | | Name: | 2,5-BIS{[4-(3-PENTYL)DIAMINOMETHYL]PHENYL}FURAN | | Formula: | C28 H40 N4 O | | SMILES: | o1c(ccc1c2ccc(cc2)C(N)NC(CC)CC)c3ccc(cc3)C(N)NC(CC)CC | | InChi: | InChI=1S/C28H40N4O/c1-5-23(6-2)31-27(29)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24(7-3)8-4/h9-18,23-24,27-28,31-32H,5-8,29-30H2,1-4H3/t27-,28-/m0/s1 | | Definition date: | 2006-05-09 | | Last modified: | 2011-06-04 | | Identifier: | (S,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis[N-(1-ethylpropyl)methanediamine] |
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 | | 5B3 | | Name: | 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide | | Formula: | C17 H20 N4 O2 S | | SMILES: | O=S(=O)(NC(C)(C)C)c3ccc(c1cc2c(cc1)nnc2N)cc3 | | InChi: | InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20) | | Definition date: | 2008-08-19 | | Last modified: | 2011-06-04 | | Identifier: | 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide |
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 | | 5CL | | Name: | 1,2,3,4,5-PENTACHLOROBENZENE | | Formula: | C6 H Cl5 | | SMILES: | Clc1cc(Cl)c(Cl)c(Cl)c1Cl | | InChi: | InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H | | Definition date: | 2006-04-26 | | Last modified: | 2011-06-04 | | Identifier: | 1,2,3,4,5-pentachlorobenzene |
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 | | 5FB | | Name: | 4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile | | Formula: | C19 H13 F3 N2 O4 S | | SMILES: | FC(F)(F)c3cc(C#N)ccc3Oc1c(OC)cc(cc1)CC2SC(=O)NC2=O | | InChi: | InChI=1S/C19H13F3N2O4S/c1-27-15-7-10(8-16-17(25)24-18(26)29-16)2-5-14(15)28-13-4-3-11(9-23)6-12(13)19(20,21)22/h2-7,16H,8H2,1H3,(H,24,25,26)/t16-/m1/s1 | | Definition date: | 2009-10-12 | | Last modified: | 2011-06-04 | | Identifier: | 4-(4-{[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl}-2-methoxyphenoxy)-3-(trifluoromethyl)benzonitrile |
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 | | 5FW | | Name: | ISOPRENALINE | | Formula: | C11 H17 N O3 | | SMILES: | CC(C)NC[CH](O)c1ccc(O)c(O)c1 | | InChi: | InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/t11-/m0/s1 | | Definition date: | 2010-11-30 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(1R)-1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol |
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 | | 5H | | Name: | 5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE | | Formula: | C16 H13 Br N2 O3 S3 | | SMILES: | O=S(=O)(NN1C(=O)C(SC1=S)Cc2ccc(Br)cc2)c3ccccc3 | | InChi: | InChI=1S/C16H13BrN2O3S3/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-4-2-1-3-5-13/h1-9,14,18H,10H2/t14-/m1/s1 | | Definition date: | 2005-09-22 | | Last modified: | 2011-06-04 | | Identifier: | N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide |
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 | | 5HA | | Name: | N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | Formula: | C31 H38 N4 O5 S | | SMILES: | O=S(=O)(N(c2cc(cc(C(=O)NC(c1ccccc1)C)c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C | | InChi: | InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1 | | Definition date: | 2005-10-13 | | Last modified: | 2011-06-04 | | Identifier: | N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide |
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 | | 3NT | | Name: | 3-NITROTOLUENE | | Formula: | C7 H7 N O2 | | SMILES: | O=[N+]([O-])c1cccc(c1)C | | InChi: | InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 | | Definition date: | 2005-03-15 | | Last modified: | 2011-06-04 | | Identifier: | 1-methyl-3-nitrobenzene |
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 | | 7X4 | | Name: | 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide | | Formula: | C17 H14 Cl N5 O4 S | | SMILES: | O=S(=O)(N)c1cccc(c1)Nc2nccc(n2)Nc3c(Cl)ccc4OCOc34 | | InChi: | InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23) | | Definition date: | 2008-06-27 | | Last modified: | 2011-06-04 | | Identifier: | 3-({4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzenesulfonamide |
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 | | 730 | | Name: | (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE | | Formula: | C28 H35 N7 O3 S | | SMILES: | O=C(N1CCC(CCNC(=[N@H])N)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4 | | InChi: | InChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1 | | Definition date: | 2006-05-03 | | Last modified: | 2011-06-04 | | Identifier: | 3-{(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}benzenecarboximidamide |
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 | | 74A | | Name: | N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Formula: | C35 H42 F2 N4 O4 | | SMILES: | CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[CH](Cc2cc(F)cc(F)c2)[CH](O)[CH]3CN(CCN3)C(=O)c4ccccc4 | | InChi: | InChI=1S/C35H42F2N4O4/c1-4-12-40(13-5-2)35(45)27-16-23(3)15-26(20-27)33(43)39-30(19-24-17-28(36)21-29(37)18-24)32(42)31-22-41(14-11-38-31)34(44)25-9-7-6-8-10-25/h6-10,15-18,20-21,30-32,38,42H,4-5,11-14,19,22H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1 | | Definition date: | 2010-02-11 | | Last modified: | 2011-06-04 | | Identifier: | N3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]propan-2-yl]-5-methyl-N1,N1-dipropyl-benzene-1,3-dicarboxamide |
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 | | 757 | | Name: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid | | Formula: | C42 H45 F2 N5 O12 S | | SMILES: | O=C(O)c1cc(cc(C(=O)O)c1)NC(=O)C(NC(=O)CC(O)C(NC(=O)c3cc(N(C)S(=O)(=O)C)cc(C(=O)NC(c2ccccc2)C)c3)COc4cc(F)cc(F)c4)C(C)C | | InChi: | InChI=1S/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/t23-,34+,35-,37+/m1/s1 | | Definition date: | 2008-07-03 | | Last modified: | 2011-06-04 | | Identifier: | 5-{[(2S)-2-{[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-{[(3-[methyl(methylsulfonyl)amino]-5-{[(1R)-1-phenylethyl]carbamoyl}phenyl)carbonyl]amino}pentanoyl]amino}-3-methylbutanoyl]amino}benzene-1,3-dicarboxylic acid (non-preferred name) |
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 | | C02 | | Name: | 4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE | | Formula: | C22 H21 N5 O2 S | | SMILES: | O=S(=O)(c1ccccc1)Nc4ccc2c(nc(n2C)Cc3ccc(C(=[N@H])N)cc3)c4 | | InChi: | InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24) | | Definition date: | 2002-01-18 | | Last modified: | 2011-06-04 | | Identifier: | 4-({1-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazol-2-yl}methyl)benzenecarboximidamide |
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 | | C5M | | Name: | N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE | | Formula: | C27 H33 Cl N2 O4 S | | SMILES: | Clc1cc(ccc1)CNC(Cc2ccccc2)C(O)CNS(=O)(=O)c3c(cc(OC)c(c3C)C)C | | InChi: | InChI=1S/C27H33ClN2O4S/c1-18-13-26(34-4)19(2)20(3)27(18)35(32,33)30-17-25(31)24(15-21-9-6-5-7-10-21)29-16-22-11-8-12-23(28)14-22/h5-14,24-25,29-31H,15-17H2,1-4H3/t24-,25+/m0/s1 | | Definition date: | 2005-12-08 | | Last modified: | 2011-06-04 | | Identifier: | N-{(2R,3S)-3-[(3-chlorobenzyl)amino]-2-hydroxy-4-phenylbutyl}-4-methoxy-2,3,6-trimethylbenzenesulfonamide |
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