 | | AB4 | | Name: | 2,5-DICHLORO-N-[4-HYDROXY-3-(2-HYDROXY-1-NAPHTHYL)PHENYL]BENZENESULFONAMIDE | | Formula: | C22 H15 Cl2 N O4 S | | SMILES: | O=S(=O)(c1cc(Cl)ccc1Cl)Nc4cc(c3c2ccccc2ccc3O)c(O)cc4 | | InChi: | InChI=1S/C22H15Cl2NO4S/c23-14-6-8-18(24)21(11-14)30(28,29)25-15-7-10-19(26)17(12-15)22-16-4-2-1-3-13(16)5-9-20(22)27/h1-12,25-27H | | Definition date: | 2005-08-11 | | Last modified: | 2011-06-04 | | Identifier: | 2,5-dichloro-N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]benzenesulfonamide |
|
 | | 1CS | | Name: | 1-(2-CHLOROPHENYLSULFONYL)-3-(4-METHOXY-6-METHYL-L,3,5-TRIAZIN-2-YL)UREA | | Formula: | C12 H12 Cl N5 O4 S | | SMILES: | Clc1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C | | InChi: | InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19) | | Definition date: | 2004-07-01 | | Last modified: | 2011-06-04 | | Identifier: | 2-chloro-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonamide |
|
 | | AF4 | | Name: | 2,4-BIS{[4-(N-ISOPORPYL)DIAMINOMETHYL]PHENYL}FURAN | | Formula: | C24 H32 N4 O | | SMILES: | o2c(cc(c1ccc(cc1)C(N)NC(C)C)c2)c3ccc(cc3)C(N)NC(C)C | | InChi: | InChI=1S/C24H32N4O/c1-15(2)27-23(25)19-9-5-17(6-10-19)21-13-22(29-14-21)18-7-11-20(12-8-18)24(26)28-16(3)4/h5-16,23-24,27-28H,25-26H2,1-4H3/t23-,24?/m0/s1 | | Definition date: | 2006-05-09 | | Last modified: | 2011-06-04 | | Identifier: | (S,S)-(furan-2,4-diyldibenzene-4,1-diyl)bis[N-(1-methylethyl)methanediamine] |
|
 | | AFZ | | Name: | 2,4-BIS(4-AMIDINOPHENYL)FURAN | | Formula: | C18 H16 N4 O | | SMILES: | [N@H]=C(N)c3ccc(c2occ(c1ccc(C(=[N@H])N)cc1)c2)cc3 | | InChi: | InChI=1S/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-16(23-10-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22) | | Definition date: | 2006-05-09 | | Last modified: | 2011-06-04 | | Identifier: | 4,4'-furan-2,4-diyldibenzenecarboximidamide |
|
 | | 905 | | Name: | (R)-4-[2-(3-AMINO-BENZENESULFONYLAMINO)-1-(3,5-DIETHOXY-2-FLUOROPHENYL)-2-OXO-ETHYLAMINO]-2-HYDROXY-BENZAMIDINE | | Formula: | C25 H28 F N5 O6 S | | SMILES: | O=S(=O)(c1cccc(N)c1)NC(=O)C(c2cc(OCC)cc(OCC)c2F)Nc3ccc(C(=[N@H])N)c(O)c3 | | InChi: | InChI=1S/C25H28FN5O6S/c1-3-36-16-12-19(22(26)21(13-16)37-4-2)23(30-15-8-9-18(24(28)29)20(32)11-15)25(33)31-38(34,35)17-7-5-6-14(27)10-17/h5-13,23,30,32H,3-4,27H2,1-2H3,(H3,28,29)(H,31,33)/t23-/m1/s1 | | Definition date: | 2005-01-06 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-N-[(3-aminophenyl)sulfonyl]-2-[(4-carbamimidoyl-3-hydroxyphenyl)amino]-2-(3,5-diethoxy-2-fluorophenyl)ethanamide |
|
 | | 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 |
|
 | | 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) |
|
 | | 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) |
|
 | | CS5 | | Name: | N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Formula: | C33 H41 F2 N3 O4 | | SMILES: | O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc3cc(OC)ccc3)C | | InChi: | InChI=1S/C33H41F2N3O4/c1-5-10-38(11-6-2)33(41)26-13-22(3)12-25(18-26)32(40)37-30(17-24-14-27(34)19-28(35)15-24)31(39)21-36-20-23-8-7-9-29(16-23)42-4/h7-9,12-16,18-19,30-31,36,39H,5-6,10-11,17,20-21H2,1-4H3,(H,37,40)/t30-,31+/m0/s1 | | Definition date: | 2007-07-23 | | Last modified: | 2011-06-04 | | Identifier: | N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide |
|
 | | CS7 | | Name: | N'-[(1S,2R)-2-[(2R,4R)-4-(BENZYLOXY)PYRROLIDIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Formula: | C35 H43 F2 N3 O4 | | SMILES: | O=C(N(CCC)CCC)c1cc(cc(c1)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(OCc3ccccc3)C4)C | | InChi: | InChI=1S/C35H43F2N3O4/c1-4-11-40(12-5-2)35(43)27-14-23(3)13-26(18-27)34(42)39-32(17-25-15-28(36)19-29(37)16-25)33(41)31-20-30(21-38-31)44-22-24-9-7-6-8-10-24/h6-10,13-16,18-19,30-33,38,41H,4-5,11-12,17,20-22H2,1-3H3,(H,39,42)/t30-,31-,32+,33-/m1/s1 | | Definition date: | 2007-07-26 | | Last modified: | 2011-06-04 | | Identifier: | N'-[(1S,2R)-2-[(2R,4R)-4-(benzyloxy)pyrrolidin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide |
|
 | | CS9 | | Name: | N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Formula: | C34 H41 F2 N3 O4 | | SMILES: | O=C(N(CCC)CCC)c1cc(cc(c1)C)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C4NCC(Oc3ccccc3)C4 | | InChi: | InChI=1S/C34H41F2N3O4/c1-4-11-39(12-5-2)34(42)25-14-22(3)13-24(18-25)33(41)38-31(17-23-15-26(35)19-27(36)16-23)32(40)30-20-29(21-37-30)43-28-9-7-6-8-10-28/h6-10,13-16,18-19,29-32,37,40H,4-5,11-12,17,20-21H2,1-3H3,(H,38,41)/t29-,30-,31+,32-/m1/s1 | | Definition date: | 2007-07-26 | | Last modified: | 2011-06-04 | | Identifier: | N'-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide |
|
 | | CSN | | Name: | N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZENAMINIUM | | Formula: | C6 H5 N O7 S | | SMILES: | O=S(=O)(Oc1cc(ccc1O)[N+]([O-])=O)O | | InChi: | InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13) | | Definition date: | 2000-05-25 | | Last modified: | 2011-06-04 | | Identifier: | 2-hydroxy-5-nitrophenyl hydrogen sulfate |
|
 | | CT5 | | Name: | 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL | | Formula: | C20 H20 N2 O4 | | SMILES: | O1c2c(OCC1)cc(cc2)c4c(c3cc(c(O)cc3O)CC)nnc4C | | InChi: | InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22) | | Definition date: | 2005-05-04 | | Last modified: | 2011-06-04 | | Identifier: | 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol |
|
 | | CT9 | | Name: | 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE | | Formula: | C23 H33 N7 O2 S | | SMILES: | O=S(=O)(N(C)C)c1ccc(cc1)Nc2cc(nc3c(cnn23)C(C)C)NC4CCC(N)CC4 | | InChi: | InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17- | | Definition date: | 2005-01-17 | | Last modified: | 2011-06-04 | | Identifier: | 4-({5-[(trans-4-aminocyclohexyl)amino]-3-(1-methylethyl)pyrazolo[1,5-a]pyrimidin-7-yl}amino)-N,N-dimethylbenzenesulfonamide |
|
 | | 9CL | | Name: | (chloromethyl)benzene | | Formula: | C7 H7 Cl | | SMILES: | ClCc1ccccc1 | | InChi: | InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 | | Definition date: | 2009-02-16 | | Last modified: | 2011-06-04 | | Identifier: | (chloromethyl)benzene |
|
 | | CXZ | | Name: | 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol | | Formula: | C19 H20 Cl N3 O4 | | SMILES: | Clc1cc(c(O)cc1O)c4noc3c4cc(NCCN2CCOCC2)cc3 | | InChi: | InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21,24-25H,3-8H2 | | Definition date: | 2007-12-14 | | Last modified: | 2011-06-04 | | Identifier: | 4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol |
|
 | | D24 | | Name: | 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL]-PHEN-1-YL]FURAN | | Formula: | C28 H28 N4 O | | SMILES: | o1c(ccc1c2ccc(cc2)C(N)NC3C=CC=C3)c4ccc(cc4)C(N)NC5C=CC=C5 | | InChi: | InChI=1S/C28H28N4O/c29-27(31-23-5-1-2-6-23)21-13-9-19(10-14-21)25-17-18-26(33-25)20-11-15-22(16-12-20)28(30)32-24-7-3-4-8-24/h1-18,23-24,27-28,31-32H,29-30H2/t27-,28+ | | Definition date: | 2000-02-03 | | Last modified: | 2011-06-04 | | Identifier: | (R,S)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclopenta-2,4-dien-1-ylmethanediamine) |
|
 | | D34 | | Name: | 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN | | Formula: | C26 H32 N4 O | | SMILES: | o1c(ccc1c2ccc(cc2)C(N)NC3CCC3)c4ccc(cc4)C(N)NC5CCC5 | | InChi: | InChI=1S/C26H32N4O/c27-25(29-21-3-1-4-21)19-11-7-17(8-12-19)23-15-16-24(31-23)18-9-13-20(14-10-18)26(28)30-22-5-2-6-22/h7-16,21-22,25-26,29-30H,1-6,27-28H2/t25-,26+ | | Definition date: | 2000-08-29 | | Last modified: | 2011-06-04 | | Identifier: | (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine) |
|
 | | D35 | | Name: | 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN | | Formula: | C30 H40 N4 O | | SMILES: | o1c(ccc1c2ccc(cc2)C(N)NC3CCCCC3)c4ccc(cc4)C(N)NC5CCCCC5 | | InChi: | InChI=1S/C30H40N4O/c31-29(33-25-7-3-1-4-8-25)23-15-11-21(12-16-23)27-19-20-28(35-27)22-13-17-24(18-14-22)30(32)34-26-9-5-2-6-10-26/h11-20,25-26,29-30,33-34H,1-10,31-32H2/t29-,30?/m0/s1 | | Definition date: | 2000-08-29 | | Last modified: | 2011-06-04 | | Identifier: | (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclohexylmethanediamine) |
|
 | | KN0 | | Name: | 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol | | Formula: | C21 H15 F3 N2 O2 | | SMILES: | FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)Cc4ccccc4 | | InChi: | InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(15-10-9-14(27)11-18(15)28)25-26(20(16)17)12-13-5-2-1-3-6-13/h1-11,27-28H,12H2 | | Definition date: | 2010-09-09 | | Last modified: | 2011-06-04 | | Identifier: | 4-[1-benzyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
|
 | | KN1 | | Name: | 4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol | | Formula: | C17 H13 F3 N2 O2 | | SMILES: | FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CC=C | | InChi: | InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2 | | Definition date: | 2007-09-24 | | Last modified: | 2011-06-04 | | Identifier: | 4-[1-prop-2-en-1-yl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
|
 | | KN2 | | Name: | 4-(6-HYDROXY-1H-INDAZOL-3-YL)BENZENE-1,3-DIOL | | Formula: | C13 H10 N2 O3 | | SMILES: | n2c(c1ccc(O)cc1n2)c3ccc(O)cc3O | | InChi: | InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,16-18H,(H,14,15) | | Definition date: | 2007-06-27 | | Last modified: | 2011-06-04 | | Identifier: | 4-(6-hydroxy-1H-indazol-3-yl)benzene-1,3-diol |
|
 | | KN3 | | Name: | 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol | | Formula: | C19 H17 F3 N2 O2 | | SMILES: | FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)C/C=C(/C)C | | InChi: | InChI=1S/C19H17F3N2O2/c1-11(2)8-9-24-18-14(4-3-5-15(18)19(20,21)22)17(23-24)13-7-6-12(25)10-16(13)26/h3-8,10,25-26H,9H2,1-2H3 | | Definition date: | 2010-09-09 | | Last modified: | 2011-06-04 | | Identifier: | 4-[1-(3-methylbut-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol |
|
 | | KR1 | | Name: | 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile | | Formula: | C22 H20 F N5 O3 | | SMILES: | CC(C)C1=C(N(Cc2cc(N)nc(F)c2)C(=O)NC1=O)C(=O)c3cc(C)cc(c3)C#N | | InChi: | InChI=1S/C22H20FN5O3/c1-11(2)18-19(20(29)15-5-12(3)4-13(6-15)9-24)28(22(31)27-21(18)30)10-14-7-16(23)26-17(25)8-14/h4-8,11H,10H2,1-3H3,(H2,25,26)(H,27,30,31) | | Definition date: | 2010-01-13 | | Last modified: | 2011-06-04 | | Identifier: | 3-[3-[(2-azanyl-6-fluoro-pyridin-4-yl)methyl]-2,6-dioxo-5-propan-2-yl-pyrimidin-4-yl]carbonyl-5-methyl-benzenecarbonitrile |
|
 | | KRP | | Name: | 3-methyl-5-{[5-(1-methylethyl)-2,6-dioxo-3-propyl-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}benzonitrile | | Formula: | C19 H21 N3 O3 | | SMILES: | CCCN1C(=O)NC(=O)C(=C1C(=O)c2cc(C)cc(c2)C#N)C(C)C | | InChi: | InChI=1S/C19H21N3O3/c1-5-6-22-16(15(11(2)3)18(24)21-19(22)25)17(23)14-8-12(4)7-13(9-14)10-20/h7-9,11H,5-6H2,1-4H3,(H,21,24,25) | | Definition date: | 2010-01-15 | | Last modified: | 2011-06-04 | | Identifier: | 3-(2,6-dioxo-5-propan-2-yl-3-propyl-pyrimidin-4-yl)carbonyl-5-methyl-benzenecarbonitrile |
|
