 | | FA0 | | Name: | 2-amino-4-fluorobenzoic acid | | Formula: | C7 H6 F N O2 | | SMILES: | O=C(O)c1ccc(F)cc1N | | InChi: | InChI=1S/C7H6FNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11) | | Definition date: | 2013-11-15 | | Last modified: | 2014-04-18 | | Release date: | 2014-04-23 | | Identifier: | 2-amino-4-fluorobenzoic acid |
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 | | 2JA | | Name: | [(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid | | Formula: | C6 H14 O7 P2 | | SMILES: | CC(CO)=CCC[P](O)(=O)O[P](O)(O)=O | | InChi: | InChI=1S/C6H14O7P2/c1-6(5-7)3-2-4-14(8,9)13-15(10,11)12/h3,7H,2,4-5H2,1H3,(H,8,9)(H2,10,11,12)/b6-3+ | | Definition date: | 2013-10-28 | | Last modified: | 2014-04-18 | | Release date: | 2014-04-23 | | Identifier: | [(E)-4-methyl-5-oxidanyl-pent-3-enyl]-phosphonooxy-phosphinic acid |
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 | | A36 | | Name: | N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide | | Formula: | C13 H21 F N2 O2 S | | SMILES: | Fc1ccc(cc1)CS(=O)(=O)NCCN(CC)CC | | InChi: | InChI=1S/C13H21FN2O2S/c1-3-16(4-2)10-9-15-19(17,18)11-12-5-7-13(14)8-6-12/h5-8,15H,3-4,9-11H2,1-2H3 | | Definition date: | 2012-08-24 | | Last modified: | 2014-04-16 | | Release date: | 2013-09-04 | | Identifier: | N-[2-(diethylamino)ethyl]-1-(4-fluorophenyl)methanesulfonamide |
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 | | EE2 | | Name: | (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid | | Formula: | C22 H20 O7 | | SMILES: | O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)/C=C4c3ccccc3CC4O | | InChi: | InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)28-11-14(29-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17+/m1/s1 | | Definition date: | 2013-11-14 | | Last modified: | 2014-04-16 | | Release date: | 2013-11-27 | | Identifier: | (2R)-2-(2-carboxyethyl)-6-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
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 | | JNS | | Name: | 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid | | Formula: | C16 H12 O4 | | SMILES: | O=C(O)c1c(ccc2OCOc12)/C=Cc3ccccc3 | | InChi: | InChI=1S/C16H12O4/c17-16(18)14-12(7-6-11-4-2-1-3-5-11)8-9-13-15(14)20-10-19-13/h1-9H,10H2,(H,17,18)/b7-6- | | Definition date: | 2013-12-23 | | Last modified: | 2014-04-15 | | Release date: | 2014-01-22 | | Identifier: | 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid |
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 | | RVN | | Name: | 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid | | Formula: | C17 H11 N O5 | | SMILES: | O=C2Nc1ccccc1/C2=Cc3ccc4OCOc4c3C(=O)O | | InChi: | InChI=1S/C17H11NO5/c19-16-11(10-3-1-2-4-12(10)18-16)7-9-5-6-13-15(23-8-22-13)14(9)17(20)21/h1-7H,8H2,(H,18,19)(H,20,21)/b11-7+ | | Definition date: | 2013-12-20 | | Last modified: | 2014-04-15 | | Release date: | 2014-01-08 | | Identifier: | 5-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid |
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 | | 4DS | | Name: | 4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid | | Formula: | C16 H10 N2 O6 S4 | | SMILES: | O=S(=O)(O)c1cc(N=C=S)ccc1C=Cc2ccc(N=C=S)cc2S(=O)(=O)O | | InChi: | InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+ | | Definition date: | 2014-01-16 | | Last modified: | 2014-04-15 | | Release date: | 2014-03-05 | | Identifier: | 5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid |
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 | | HLR | | Name: | 1,2-benzoxazol-3-amine | | Formula: | C7 H6 N2 O | | SMILES: | n2oc1ccccc1c2N | | InChi: | InChI=1S/C7H6N2O/c8-7-5-3-1-2-4-6(5)10-9-7/h1-4H,(H2,8,9) | | Definition date: | 2013-12-23 | | Last modified: | 2014-04-15 | | Release date: | 2014-01-08 | | Identifier: | 1,2-benzoxazol-3-amine |
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 | | I2H | | Name: | 5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine | | Formula: | C19 H22 N4 O3 | | SMILES: | n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C=Cc23)C4CC4 | | InChi: | InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1 | | Definition date: | 2009-01-21 | | Last modified: | 2014-04-15 | | Identifier: | 5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine |
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 | | VT4 | | Name: | 2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one | | Formula: | C19 H25 N O2 | | SMILES: | O=C2C=C(N(C=C2Oc1ccccc1C)C)CCCCCC | | InChi: | InChI=1S/C19H25NO2/c1-4-5-6-7-11-16-13-17(21)19(14-20(16)3)22-18-12-9-8-10-15(18)2/h8-10,12-14H,4-7,11H2,1-3H3 | | Definition date: | 2014-03-22 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 2-hexyl-1-methyl-5-(2-methylphenoxy)pyridin-4(1H)-one |
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 | | 1VL | | Name: | (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one | | Formula: | C21 H23 N3 O4 | | SMILES: | O=C2N(c1ccccc1C2O)CN3CCN(CC3)Cc4ccc5OCOc5c4 | | InChi: | InChI=1S/C21H23N3O4/c25-20-16-3-1-2-4-17(16)24(21(20)26)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,20,25H,7-10,12-14H2/t20-/m0/s1 | | Definition date: | 2013-06-20 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one |
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 | | NDJ | | Name: | (2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide | | Formula: | C11 H22 N2 O4 S | | SMILES: | S=C(NCCCC)N1C(C(O)C(O)C(O)C1)CO | | InChi: | InChI=1S/C11H22N2O4S/c1-2-3-4-12-11(18)13-5-8(15)10(17)9(16)7(13)6-14/h7-10,14-17H,2-6H2,1H3,(H,12,18)/t7-,8+,9+,10-/m1/s1 | | Definition date: | 2013-07-26 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | (2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide |
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 | | 52N | | Name: | 1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosphate | | Formula: | C25 H49 O19 P3 | | SMILES: | O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC | | InChi: | InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22+,23-,24-,25+/m1/s1 | | Definition date: | 2014-01-16 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | (2R)-3-{[(S)-hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate |
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 | | 6DJ | | Name: | (3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol | | Formula: | C11 H20 N2 O3 S | | SMILES: | N(=C1SCC2N1CC(O)C(O)C2O)CCCC | | InChi: | InChI=1S/C11H20N2O3S/c1-2-3-4-12-11-13-5-8(14)10(16)9(15)7(13)6-17-11/h7-10,14-16H,2-6H2,1H3/b12-11-/t7-,8+,9+,10-/m1/s1 | | Definition date: | 2013-07-26 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | (3Z,6S,7R,8S,8aS)-3-(butylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-6,7,8-triol |
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 | | 3A9 | | Name: | 2,3-dihydro-1-benzofuran-5-carboxylic acid | | Formula: | C9 H8 O3 | | SMILES: | O=C(O)c2cc1c(OCC1)cc2 | | InChi: | InChI=1S/C9H8O3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2,(H,10,11) | | Definition date: | 2014-03-20 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 2,3-dihydro-1-benzofuran-5-carboxylic acid |
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 | | S0A | | Name: | 1-[(1R)-1-cyclopropylethyl]-3-phenylurea | | Formula: | C12 H16 N2 O | | SMILES: | O=C(Nc1ccccc1)NC(C)C2CC2 | | InChi: | InChI=1S/C12H16N2O/c1-9(10-7-8-10)13-12(15)14-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,13,14,15)/t9-/m1/s1 | | Definition date: | 2013-11-05 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 1-[(1R)-1-cyclopropylethyl]-3-phenylurea |
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 | | S0B | | Name: | (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine | | Formula: | C12 H16 N2 S | | SMILES: | N1=C(SC(C)C1)NCCc2ccccc2 | | InChi: | InChI=1S/C12H16N2S/c1-10-9-14-12(15-10)13-8-7-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)/t10-/m1/s1 | | Definition date: | 2013-11-06 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | (5R)-5-methyl-N-(2-phenylethyl)-4,5-dihydro-1,3-thiazol-2-amine |
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 | | S0C | | Name: | 2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide | | Formula: | C10 H14 N2 O S | | SMILES: | O=C(Nc1nccs1)CC2CCCC2 | | InChi: | InChI=1S/C10H14N2OS/c13-9(7-8-3-1-2-4-8)12-10-11-5-6-14-10/h5-6,8H,1-4,7H2,(H,11,12,13) | | Definition date: | 2013-11-06 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 2-cyclopentyl-N-(1,3-thiazol-2-yl)acetamide |
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 | | S0D | | Name: | 2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole | | Formula: | C11 H10 N4 | | SMILES: | n3cc(c1nc2c(n1)cccc2)cn3C | | InChi: | InChI=1S/C11H10N4/c1-15-7-8(6-12-15)11-13-9-4-2-3-5-10(9)14-11/h2-7H,1H3,(H,13,14) | | Definition date: | 2013-11-06 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 2-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazole |
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 | | S0E | | Name: | 6-(trifluoromethyl)-1,3-benzothiazol-2-amine | | Formula: | C8 H5 F3 N2 S | | SMILES: | FC(F)(F)c1ccc2nc(sc2c1)N | | InChi: | InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13) | | Definition date: | 2013-11-06 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 6-(trifluoromethyl)-1,3-benzothiazol-2-amine |
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 | | S0F | | Name: | 5-(4-bromobenzyl)-1,3-thiazol-2-amine | | Formula: | C10 H9 Br N2 S | | SMILES: | Brc1ccc(cc1)Cc2sc(nc2)N | | InChi: | InChI=1S/C10H9BrN2S/c11-8-3-1-7(2-4-8)5-9-6-13-10(12)14-9/h1-4,6H,5H2,(H2,12,13) | | Definition date: | 2013-11-06 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 5-(4-bromobenzyl)-1,3-thiazol-2-amine |
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 | | S0G | | Name: | 6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H)-dione | | Formula: | C10 H16 N4 O2 | | SMILES: | O=C1C(=C(N)N(C(=O)N1)C)N2CCCCC2 | | InChi: | InChI=1S/C10H16N4O2/c1-13-8(11)7(9(15)12-10(13)16)14-5-3-2-4-6-14/h2-6,11H2,1H3,(H,12,15,16) | | Definition date: | 2013-11-06 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 6-amino-1-methyl-5-(piperidin-1-yl)pyrimidine-2,4(1H,3H)-dione |
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 | | S0I | | Name: | 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one | | Formula: | C15 H14 N2 O | | SMILES: | O=C2Nc1c(cccc1)N(C2)Cc3ccccc3 | | InChi: | InChI=1S/C15H14N2O/c18-15-11-17(10-12-6-2-1-3-7-12)14-9-5-4-8-13(14)16-15/h1-9H,10-11H2,(H,16,18) | | Definition date: | 2013-11-07 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 4-benzyl-3,4-dihydroquinoxalin-2(1H)-one |
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 | | S0J | | Name: | 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine | | Formula: | C14 H19 N3 O S | | SMILES: | n3c(c1c(n(c(c1)C)CC2OCCC2)C)csc3N | | InChi: | InChI=1S/C14H19N3OS/c1-9-6-12(13-8-19-14(15)16-13)10(2)17(9)7-11-4-3-5-18-11/h6,8,11H,3-5,7H2,1-2H3,(H2,15,16)/t11-/m1/s1 | | Definition date: | 2013-11-07 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | 4-{2,5-dimethyl-1-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-pyrrol-3-yl}-1,3-thiazol-2-amine |
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 | | S0K | | Name: | N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide | | Formula: | C15 H16 N2 O2 S | | SMILES: | O=C(Nc1ccccc1N2CCOCC2)c3ccsc3 | | InChi: | InChI=1S/C15H16N2O2S/c18-15(12-5-10-20-11-12)16-13-3-1-2-4-14(13)17-6-8-19-9-7-17/h1-5,10-11H,6-9H2,(H,16,18) | | Definition date: | 2013-11-07 | | Last modified: | 2014-04-11 | | Release date: | 2014-04-16 | | Identifier: | N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide |
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