 | | RF3 | | Name: | 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine | | Formula: | C17 H17 N3 O2 S2 | | SMILES: | O=C(N3CCC(c1onc(n1)c2sccc2)CC3)Cc4sccc4 | | InChi: | InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2 | | Definition date: | 2009-02-03 | | Last modified: | 2011-06-04 | | Identifier: | 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine |
|
 | | QN1 | | Name: | 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis({[4-(trifluoromethyl)benzyl]imino}sulfonyl)]dibenzamide | | Formula: | C34 H31 F6 N5 O6 S2 | | SMILES: | O=S(=O)(N(C3C(N(Cc1ccc(cc1)C(F)(F)F)S(=O)(=O)c2ccc(C(=O)N)cc2)CNC3)Cc4ccc(cc4)C(F)(F)F)c5ccc(C(=O)N)cc5 | | InChi: | InChI=1S/C34H31F6N5O6S2/c35-33(36,37)25-9-1-21(2-10-25)19-44(52(48,49)27-13-5-23(6-14-27)31(41)46)29-17-43-18-30(29)45(20-22-3-11-26(12-4-22)34(38,39)40)53(50,51)28-15-7-24(8-16-28)32(42)47/h1-16,29-30,43H,17-20H2,(H2,41,46)(H2,42,47)/t29-,30-/m0/s1 | | Definition date: | 2007-08-03 | | Last modified: | 2011-06-04 | | Identifier: | 4,4'-[(3S,4S)-pyrrolidine-3,4-diylbis{[4-(trifluoromethyl)benzyl]sulfamoyl}]dibenzamide |
|
 | | CDY | | Name: | 2-CHLORODIDEOXYADENOSINE | | Formula: | C10 H12 Cl N5 O2 | | SMILES: | Clc1nc(c2ncn(c2n1)C3OC(CC3)CO)N | | InChi: | InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1 | | Definition date: | 2003-09-11 | | Last modified: | 2011-06-04 | | Identifier: | [(2S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)tetrahydrofuran-2-yl]methanol |
|
 | | QN2 | | Name: | N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide] | | Formula: | C30 H29 I2 N3 O4 S2 | | SMILES: | O=S(=O)(N(C3C(N(Cc1ccc(I)cc1)S(=O)(=O)c2ccccc2)CNC3)Cc4ccc(I)cc4)c5ccccc5 | | InChi: | InChI=1S/C30H29I2N3O4S2/c31-25-15-11-23(12-16-25)21-34(40(36,37)27-7-3-1-4-8-27)29-19-33-20-30(29)35(22-24-13-17-26(32)18-14-24)41(38,39)28-9-5-2-6-10-28/h1-18,29-30,33H,19-22H2/t29-,30-/m0/s1 | | Definition date: | 2007-08-03 | | Last modified: | 2011-06-04 | | Identifier: | N,N'-(3S,4S)-pyrrolidine-3,4-diylbis[N-(4-iodobenzyl)benzenesulfonamide] |
|
 | | K23 | | Name: | 6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-1H-indole-2-carboxylic acid | | Formula: | C25 H17 Cl2 N3 O2 | | SMILES: | OC(=O)c1[nH]c2cc(Cl)ccc2c1c3n(Cc4ccc(Cl)cc4)cnc3c5ccccc5 | | InChi: | InChI=1S/C25H17Cl2N3O2/c26-17-8-6-15(7-9-17)13-30-14-28-22(16-4-2-1-3-5-16)24(30)21-19-11-10-18(27)12-20(19)29-23(21)25(31)32/h1-12,14,29H,13H2,(H,31,32) | | Definition date: | 2010-01-25 | | Last modified: | 2011-06-04 | | Identifier: | 6-chloro-3-[3-[(4-chlorophenyl)methyl]-5-phenyl-imidazol-4-yl]-1H-indole-2-carboxylic acid |
|
 | | KIM | | Name: | N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine | | Formula: | C22 H24 N6 O3 | | SMILES: | O(c1cc(cc(OC)c1OC)Nc2nccc(n2)N(c3ccc4c(c3)nnc4C)C)C | | InChi: | InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25) | | Definition date: | 2008-03-13 | | Last modified: | 2011-06-04 | | Identifier: | N~4~-methyl-N~4~-(3-methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine |
|
 | | QN3 | | Name: | N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide) | | Formula: | C30 H29 Cl2 N3 O4 S2 | | SMILES: | O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccccc2Cl)CNC3)Cc4ccccc4)c5ccccc5Cl | | InChi: | InChI=1S/C30H29Cl2N3O4S2/c31-25-15-7-9-17-29(25)40(36,37)34(21-23-11-3-1-4-12-23)27-19-33-20-28(27)35(22-24-13-5-2-6-14-24)41(38,39)30-18-10-8-16-26(30)32/h1-18,27-28,33H,19-22H2/t27-,28-/m0/s1 | | Definition date: | 2007-08-03 | | Last modified: | 2011-06-04 | | Identifier: | N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide) |
|
 | | KXN | | Name: | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol | | Formula: | C15 H14 O6 | | SMILES: | Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O | | InChi: | InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 | | Definition date: | 2008-07-25 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
|
 | | PFQ | | Name: | 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL | | Formula: | C20 H17 N3 O2 | | SMILES: | n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCO | | InChi: | InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23) | | Definition date: | 2005-05-04 | | Last modified: | 2011-06-04 | | Identifier: | 2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol |
|
 | | KIN | | Name: | 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA | | Formula: | C19 H14 F3 N3 O2 | | SMILES: | FC(F)(F)c1cccc(c1)NC(=O)Nc3ccc(Oc2ccncc2)cc3 | | InChi: | InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26) | | Definition date: | 2006-08-10 | | Last modified: | 2011-06-04 | | Identifier: | 1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea |
|
 | | KXO | | Name: | 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide | | Formula: | C19 H19 F4 N3 O | | SMILES: | Fc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F | | InChi: | InChI=1S/C19H19F4N3O/c20-15-3-1-2-13(10-15)17-5-4-14(11-24-17)18(27)25-16-6-8-26(9-7-16)12-19(21,22)23/h1-5,10-11,16H,6-9,12H2,(H,25,27) | | Definition date: | 2009-12-09 | | Last modified: | 2011-06-04 | | Identifier: | 6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide |
|
 | | KIQ | | Name: | (1S,6R)-3-{[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]CARBONYL}-6-(2,4,5-TRIFLUOROPHENYL)CYCLOHEX-3-EN-1-AMINE | | Formula: | C19 H17 F6 N5 O | | SMILES: | Fc1cc(c(F)cc1F)C2C(N)CC(=CC2)C(=O)N4Cc3nnc(n3CC4)C(F)(F)F | | InChi: | InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1 | | Definition date: | 2006-09-05 | | Last modified: | 2011-06-04 | | Identifier: | (1S,6R)-3-{[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-amine |
|
 | | PFT | | Name: | 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol | | Formula: | C15 H13 N O3 | | SMILES: | O=C(c1ccc(O)cc1O)N3Cc2ccccc2C3 | | InChi: | InChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2 | | Definition date: | 2009-10-22 | | Last modified: | 2011-06-04 | | Identifier: | 1,3-dihydro-2H-isoindol-2-yl(2,4-dihydroxyphenyl)methanone |
|
 | | TH0 | | Name: | 4-MERCAPTOBENZENE-1,3-DIOL | | Formula: | C6 H6 O2 S | | SMILES: | Oc1ccc(S)c(O)c1 | | InChi: | InChI=1S/C6H6O2S/c7-4-1-2-6(9)5(8)3-4/h1-3,7-9H | | Definition date: | 2007-02-28 | | Last modified: | 2011-06-04 | | Identifier: | 4-sulfanylbenzene-1,3-diol |
|
 | | TH4 | | Name: | {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide | | Formula: | C10 H9 Cl N4 S | | SMILES: | Clc1ncc(cc1)CN2C(=NC#N)SCC2 | | InChi: | InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- | | Definition date: | 2008-02-11 | | Last modified: | 2011-06-04 | | Identifier: | {(2Z)-3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene}cyanamide |
|
 | | K2C | | Name: | 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one | | Formula: | C20 H13 N3 O | | SMILES: | O=C5c4c1c6c(nc1c3c(c2ccccc2n3)c4CN5)cccc6 | | InChi: | InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24) | | Definition date: | 2007-09-04 | | Last modified: | 2011-06-04 | | Identifier: | 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one |
|
 | | B70 | | Name: | tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate | | Formula: | C16 H16 K3 O6 P S | | SMILES: | [K]OP(=O)(O[K])C(CCCc1ccc(cc1)c2ccccc2)S(=O)(=O)O[K] | | InChi: | InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14 | | Definition date: | 2007-11-15 | | Last modified: | 2011-06-04 | | Identifier: | tripotassium (1R)-4-biphenyl-4-yl-1-phosphonatobutane-1-sulfonate |
|
 | | TH8 | | Name: | THIAMPHENICOL | | Formula: | C12 H15 Cl2 N O5 S | | SMILES: | ClC(Cl)C(=O)NC(C(O)c1ccc(cc1)S(=O)(=O)C)CO | | InChi: | InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1 | | Definition date: | 2008-08-28 | | Last modified: | 2011-06-04 | | Identifier: | 2,2-dichloro-N-{(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-[4-(methylsulfonyl)phenyl]ethyl}acetamide |
|
 | | M3S | | Name: | 2-(acetyloxy)-3-methylbenzoic acid | | Formula: | C10 H10 O4 | | SMILES: | O=C(Oc1c(cccc1C)C(=O)O)C | | InChi: | InChI=1S/C10H10O4/c1-6-4-3-5-8(10(12)13)9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13) | | Definition date: | 2008-11-26 | | Last modified: | 2011-06-04 | | Identifier: | 2-(acetyloxy)-3-methylbenzoic acid |
|
 | | KY1 | | Name: | 4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID | | Formula: | C10 H11 N O3 | | SMILES: | O=C(c1ccccc1N)CCC(=O)O | | InChi: | InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14) | | Definition date: | 2006-03-10 | | Last modified: | 2011-06-04 | | Identifier: | 4-(2-aminophenyl)-4-oxobutanoic acid |
|
 | | THA | | Name: | TACRINE | | Formula: | C13 H14 N2 | | SMILES: | n1c3c(c(c2c1cccc2)N)CCCC3 | | InChi: | InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 1,2,3,4-tetrahydroacridin-9-amine |
|
 | | B76 | | Name: | [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) | | Formula: | C20 H20 O8 P2 | | SMILES: | O=P(O)(O)C(O)(COc1cc(ccc1)c3cccc(c2ccccc2)c3)P(=O)(O)O | | InChi: | InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27) | | Definition date: | 2007-01-31 | | Last modified: | 2011-06-04 | | Identifier: | [1-hydroxy-2-(1,1':3',1''-terphenyl-3-yloxy)ethane-1,1-diyl]bis(phosphonic acid) |
|
 | | 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 |
|
 | | PG8 | | Name: | 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL) | | Formula: | C22 H42 O10 P | | SMILES: | O=C(OC(COP([O-])(=O)OCC(O)CO)COC(=O)CCCCCCC)CCCCCCC | | InChi: | InChI=1S/C22H43O10P/c1-3-5-7-9-11-13-21(25)29-17-20(32-22(26)14-12-10-8-6-4-2)18-31-33(27,28)30-16-19(24)15-23/h19-20,23-24H,3-18H2,1-2H3,(H,27,28)/p-1/t19-,20-/m1/s1 | | Definition date: | 2004-08-02 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-2,3-bis(octanoyloxy)propyl (2R)-2,3-dihydroxypropyl phosphate |
|
 | | THF | | Name: | 5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID | | Formula: | C20 H23 N7 O7 | | SMILES: | O=C(O)C(NC(=O)c1ccc(cc1)NCC3C=NC=2NC(=NC(=O)C=2N3CO)N)CCC(=O)O | | InChi: | InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | N-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid |
|
