 | | ANZ | | Name: | [(6-AMINO-9H-PURIN-9-YL)-[5-FLUORO-1,3-DIHYDRO-1-HYDROXY-2,1-BENZOXABOROLE]-4'YL]METHYL DIHYDROGEN PHOSPHATE | | Formula: | C17 H17 B F N5 O8 P | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6cc(F)ccc56)O[CH]34 | | InChi: | InChI=1S/C17H17BFN5O8P/c19-9-1-2-10-8(3-9)4-28-18(10)31-13-11(5-29-33(25,26)27)30-17(14(13)32-18)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17H,4-5H2,(H2,20,21,22)(H2,25,26,27)/q-1/t11-,13-,14-,17-,18+/m1/s1 | | Definition date: | 2007-05-14 | | Last modified: | 2011-06-04 | | Identifier: | [(1S,3S,5R,6R,8R)-6-(6-aminopurin-9-yl)-3'-fluoro-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl dihydrogen phosphate |
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 | | ROI | | Name: | 7,8-DIHYDRO-7,7-DIMETHYL-6-HYDROXYPTERIN | | Formula: | C8 H11 N5 O2 | | SMILES: | O=C1C=2N=C(O)C(NC=2N=C(N1)N)(C)C | | InChi: | InChI=1S/C8H11N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H,10,15)(H4,9,11,12,13,14) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-6-hydroxy-7,7-dimethyl-7,8-dihydropteridin-4(3H)-one |
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 | | ROK | | Name: | 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE | | Formula: | C9 H13 N3 O3 S2 | | SMILES: | O=S(=O)(c1ccc(N)cc1)NC(=O)NCCS | | InChi: | InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13) | | Definition date: | 2008-05-09 | | Last modified: | 2011-06-04 | | Identifier: | 4-amino-N-[(2-sulfanylethyl)carbamoyl]benzenesulfonamide |
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 | | U4S | | Name: | 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione | | Formula: | C13 H19 N3 O5 | | SMILES: | O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCCC3 | | InChi: | InChI=1S/C13H19N3O5/c17-9-3-6-16(13(20)14-9)12-11(19)10(18)8(21-12)7-15-4-1-2-5-15/h3,6,8,10-12,18-19H,1-2,4-5,7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1 | | Definition date: | 2008-06-10 | | Last modified: | 2011-06-04 | | Identifier: | 1-(5-deoxy-5-pyrrolidin-1-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione |
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 | | ROM | | Name: | C-1027 AROMATIZED CHROMOPHORE | | Formula: | C43 H45 Cl N3 O13 | | SMILES: | O=C2C(Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=C | | InChi: | InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1 | | Definition date: | 2001-02-01 | | Last modified: | 2011-06-04 | | Identifier: | (6S,11R,18aR,18bR)-21-chloro-18a-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-allopyranosyl]oxy}-3-hydroxy-11-{[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyl]oxy}-8-oxo-7,8,10,11,18a,18b-hexahydro-6H-2,5-etheno-12,15-(metheno)pentaleno[1,2-b][1,9]dioxacyclohexadecin-6-aminium |
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 | | AO5 | | Name: | N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE | | Formula: | C15 H22 Cl N3 O3 S | | SMILES: | O=C(c1cc(Cl)ccc1)NNC(=O)C(O)C(N)CCSC(C)C | | InChi: | InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1 | | Definition date: | 2003-11-10 | | Last modified: | 2011-06-04 | | Identifier: | 3-amino-1-{2-[(3-chlorophenyl)carbonyl]hydrazino}-3,4-dideoxy-5-S-(1-methylethyl)-5-thio-D-threo-pentose |
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 | | POB | | Name: | 2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHINOYLOXY]-BUTYRIC ACID | | Formula: | C6 H15 N O8 P2 | | SMILES: | O=P(O)(OP(=O)(OC(C(=O)O)CC)C(N)C)O | | InChi: | InChI=1S/C6H15NO8P2/c1-3-5(6(8)9)14-16(10,4(2)7)15-17(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5+,16+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (2R)-2-{[(R)-[(1S)-1-aminoethyl](phosphonooxy)phosphoryl]oxy}butanoic acid |
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 | | AO9 | | Name: | 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine | | Formula: | C15 H16 N6 O5 S | | SMILES: | O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3cnc4sccn34 | | InChi: | InChI=1S/C15H16N6O5S/c16-9-1-2-21(14(25)19-9)13-11(23)10(22)8(26-13)6-17-12(24)7-5-18-15-20(7)3-4-27-15/h1-5,8,10-11,13,22-23H,6H2,(H,17,24)(H2,16,19,25)/t8-,10-,11-,13-/m1/s1 | | Definition date: | 2011-01-07 | | Last modified: | 2011-06-04 | | Identifier: | 5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine |
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 | | OFL | | Name: | O-TRIFLUOROMETHYLPHENYL ANTHRANILIC ACID | | Formula: | C14 H10 F3 N O2 | | SMILES: | FC(F)(F)c2ccccc2Nc1c(C(=O)O)cccc1 | | InChi: | InChI=1S/C14H10F3NO2/c15-14(16,17)10-6-2-4-8-12(10)18-11-7-3-1-5-9(11)13(19)20/h1-8,18H,(H,19,20) | | Definition date: | 2000-01-28 | | Last modified: | 2011-06-04 | | Identifier: | 2-{[2-(trifluoromethyl)phenyl]amino}benzoic acid |
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 | | LL1 | | Name: | 3-pyridin-4-yl-1H-indazole | | Formula: | C12 H9 N3 | | SMILES: | n2c(c1ccccc1n2)c3ccncc3 | | InChi: | InChI=1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15) | | Definition date: | 2008-07-04 | | Last modified: | 2011-06-04 | | Identifier: | 3-pyridin-4-yl-1H-indazole |
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 | | AOA | | Name: | (AMINOOXY)ACETIC ACID | | Formula: | C2 H5 N O3 | | SMILES: | O=C(O)CON | | InChi: | InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5) | | Definition date: | 2002-06-17 | | Last modified: | 2011-06-04 | | Identifier: | (aminooxy)acetic acid |
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 | | ZMA | | Name: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol | | Formula: | C16 H15 N7 O2 | | SMILES: | n1n3c(nc(nc3nc1c2occc2)NCCc4ccc(O)cc4)N | | InChi: | InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) | | Definition date: | 2008-09-25 | | Last modified: | 2011-06-04 | | Identifier: | 4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol |
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 | | S38 | | Name: | 4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide | | Formula: | C17 H14 N2 O | | SMILES: | O=C(NC2CC2c1ccccc1)c3ccc(C#N)cc3 | | InChi: | InChI=1S/C17H14N2O/c18-11-12-6-8-14(9-7-12)17(20)19-16-10-15(16)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,19,20)/t15-,16+/m1/s1 | | Definition date: | 2010-09-27 | | Last modified: | 2011-06-04 | | Identifier: | 4-cyano-N-[(1S,2R)-2-phenylcyclopropyl]benzamide |
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 | | Y12 | | Name: | 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE | | Formula: | C21 H21 N O5 | | SMILES: | O=C(Oc1cc(ccc1OC(=O)C)C=CC(=O)NCCc2ccccc2)C | | InChi: | InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+ | | Definition date: | 2005-11-10 | | Last modified: | 2011-06-04 | | Identifier: | 4-{(1E)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}benzene-1,2-diyl diacetate |
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 | | Y13 | | Name: | (2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE | | Formula: | C17 H17 N O4 | | SMILES: | O=C(NCCc1ccc(O)cc1)C=Cc2cc(O)c(O)cc2 | | InChi: | InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ | | Definition date: | 2005-11-10 | | Last modified: | 2011-06-04 | | Identifier: | (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
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 | | BVD | | Name: | 5-BROMOVINYLDEOXYURIDINE | | Formula: | C11 H13 Br N2 O5 | | SMILES: | Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO | | InChi: | InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 5-[(E)-2-bromoethenyl]-2'-deoxyuridine |
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 | | N7R | | Name: | N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide | | Formula: | C26 H27 F5 N6 O3 | | SMILES: | O=C(NC2C(=O)N(CC(F)(F)F)CC(c1cccc(F)c1F)CC2)N5CCC(N4c3cccnc3NC4=O)CC5 | | InChi: | InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1 | | Definition date: | 2010-06-11 | | Last modified: | 2011-06-04 | | Identifier: | N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide |
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 | | U55 | | Name: | 4-[(6-AMINO-4-PYRIMIDINYL)AMINO]BENZENESULFONAMIDE | | Formula: | C10 H11 N5 O2 S | | SMILES: | O=S(=O)(N)c2ccc(Nc1ncnc(N)c1)cc2 | | InChi: | InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15) | | Definition date: | 2001-08-21 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide |
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 | | VD4 | | Name: | (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | | Formula: | C27 H42 O3 | | SMILES: | OC3C(=C)C(O)CC(=CC=C1/CCCC2(C(=C(C)CCCC(O)(C)C)CCC12)C)C3 | | InChi: | InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18-/t23-,24+,25+,27+/m0/s1 | | Definition date: | 2006-12-07 | | Last modified: | 2011-06-04 | | Identifier: | (1R,3R,7E,17Z)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | POO | | Name: | 3-CYCLOHEXYL-1-(2-{METHYL[(1-METHYLPIPERIDIN-3-YL)METHYL]AMINO}-2-OXOETHYL)-2-PHENYL-1H-INDOLE-6-CARBOXYLIC ACID | | Formula: | C31 H39 N3 O3 | | SMILES: | O=C(O)c1ccc3c(c1)n(c(c2ccccc2)c3C4CCCCC4)CC(=O)N(CC5CCCN(C)C5)C | | InChi: | InChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)/t22-/m1/s1 | | Definition date: | 2005-05-06 | | Last modified: | 2011-06-04 | | Identifier: | 3-cyclohexyl-1-[2-(methyl{[(3R)-1-methylpiperidin-3-yl]methyl}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid |
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 | | VD5 | | Name: | (1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | | Formula: | C27 H42 O3 | | SMILES: | OC3C(=C)C(O)CC(=CC=C1/CCCC2(C(=C(/C)CCCC(O)(C)C)CCC12)C)C3 | | InChi: | InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h10-11,23-25,28-30H,2,6-9,12-17H2,1,3-5H3/b21-11+,22-18+/t23-,24+,25+,27+/m0/s1 | | Definition date: | 2006-12-07 | | Last modified: | 2011-06-04 | | Identifier: | (1R,3R,7E,17E)-17-(5-hydroxy-1,5-dimethylhexylidene)-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol |
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 | | BVG | | Name: | 1H-IMIDAZOL-2-YLMETHANOL | | Formula: | C4 H6 N2 O | | SMILES: | OCc1nccn1 | | InChi: | InChI=1S/C4H6N2O/c7-3-4-5-1-2-6-4/h1-2,7H,3H2,(H,5,6) | | Definition date: | 2005-11-08 | | Last modified: | 2011-06-04 | | Identifier: | 1H-imidazol-2-ylmethanol |
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 | | POQ | | Name: | BIS(((3S,4S,5R,6R)-5-(ETHYL(PHOSPHORYLOXY))-3,4,6-TRIHYDROXY-TETRAHYDRO-2H-PYRAN-2-YL)METHYL) HYDROGEN PHOSPHATE | | Formula: | C16 H33 O20 P3 | | SMILES: | O=P(O)(OCC)OC1C(O)C(O)C(OC1O)COP(=O)(O)OCC2OC(O)C(OP(=O)(O)OCC)C(O)C2O | | InChi: | InChI=1S/C16H33O20P3/c1-3-29-38(25,26)35-13-11(19)9(17)7(33-15(13)21)5-31-37(23,24)32-6-8-10(18)12(20)14(16(22)34-8)36-39(27,28)30-4-2/h7-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t7-,8?,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1 | | Definition date: | 2005-08-11 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3R,4S,5S,6R)-6-({[{[(2S,3S,4S,5R,6R)-5-{[(R)-ethoxy(hydroxy)phosphoryl]oxy}-3,4,6-trihydroxytetrahydro-2H-pyran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}methyl)-2,4,5-trihydroxytetrahydro-2H-pyran-3-yl ethyl hydrogen (S)-phosphate (non-preferred name) |
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 | | VRV | | Name: | 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE | | Formula: | C18 H11 Br N2 O2 | | SMILES: | N#CC2=C(C=C(c1cc(Br)ccc1O)NC2=O)c3ccccc3 | | InChi: | InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23) | | Definition date: | 2006-12-20 | | Last modified: | 2011-06-04 | | Identifier: | 6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile |
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 | | RP4 | | Name: | (1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID | | Formula: | C19 H18 O5 S | | SMILES: | O=C(O)C3(O)C=C(c2cccc(Sc1ccccc1)c2)C(O)C(O)C3 | | InChi: | InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1 | | Definition date: | 2006-03-31 | | Last modified: | 2011-06-04 | | Identifier: | (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid |
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