 | | AE2 | | Name: | AETIOCHOLANOLONE | | Formula: | C19 H30 O2 | | SMILES: | O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC34C | | InChi: | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (3alpha,5beta,8alpha)-3-hydroxyandrostan-17-one |
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 | | AFT | | Name: | AFLATOXIN B1 | | Formula: | C17 H12 O6 | | SMILES: | O=C5C=4C(=O)Oc3c1c(OC2OC=CC12)cc(OC)c3C=4CC5 | | InChi: | InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1 | | Definition date: | 2010-06-28 | | Last modified: | 2011-06-04 | | Identifier: | (6aR,9aS)-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione |
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 | | AG8 | | Name: | S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate | | Formula: | C19 H37 N O6 P2 S | | SMILES: | O=P(O)(OP(=O)(O)SC/C=C(/CCC=C(/C)CCC=C(/C)CCCN(C)C)C)O | | InChi: | InChI=1S/C19H37NO6P2S/c1-17(9-6-11-18(2)13-8-15-20(4)5)10-7-12-19(3)14-16-29-28(24,25)26-27(21,22)23/h10-11,14H,6-9,12-13,15-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b17-10+,18-11+,19-14+ | | Definition date: | 2010-12-21 | | Last modified: | 2011-06-04 | | Identifier: | S-[(2E,6E,10E)-14-(dimethylamino)-3,7,11-trimethyltetradeca-2,6,10-trien-1-yl] trihydrogen thiodiphosphate |
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 | | AGP | | Name: | 2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE | | Formula: | C6 H16 N O8 P | | SMILES: | O=P(O)(O)OCC(O)C(O)C(O)C(N)CO | | InChi: | InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-2-deoxy-6-O-phosphono-D-glucitol |
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 | | AIF | | Name: | [(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate | | Formula: | C9 H15 N4 O9 P | | SMILES: | O=C1NC(/N=C/C(O)C(O)C(O)COP(=O)(O)O)=C(C(=O)N1)N | | InChi: | InChI=1S/C9H15N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h1,3-4,6,14-16H,2,10H2,(H2,19,20,21)(H2,12,13,17,18)/b11-1+/t3-,4-,6+/m1/s1 | | Definition date: | 2008-10-22 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)imino]-2,3,4-trihydroxypentyl dihydrogen phosphate (non-preferred name) |
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 | | AIL | | Name: | N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE | | Formula: | C13 H18 N4 O2 S2 | | SMILES: | O=C(N1CSCC1)C3NCC(CNC(=O)c2ncsc2)C3 | | InChi: | InChI=1S/C13H18N4O2S2/c18-12(11-6-21-7-16-11)15-5-9-3-10(14-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,14H,1-5,8H2,(H,15,18)/t9-,10-/m0/s1 | | Definition date: | 2007-01-18 | | Last modified: | 2011-06-04 | | Identifier: | N-{[(3S,5S)-5-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}-1,3-thiazole-4-carboxamide |
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 | | RAW | | Name: | beta,beta-caroten-4-one | | Formula: | C40 H54 O | | SMILES: | O=C2C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C)C(C)(C)CC2)C | | InChi: | InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ | | Definition date: | 2009-07-09 | | Last modified: | 2010-04-07 | | Identifier: | beta,beta-caroten-4-one |
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 | | PG7 | | Name: | ((2R,3R,5R)-5-(2-AMINO-6-HYDROXY-9H-PURIN-9-YL)-3-HYDROXY-TETRAHYDROFURAN-2-YL)METHYL DIHYDROGEN PHOSPHATE | | Formula: | C10 H14 N5 O7 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1O)N)CC3O | | InChi: | InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 | | Definition date: | 2005-07-11 | | Last modified: | 2010-03-18 | | Identifier: | 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol |
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 | | RAA | | Name: | ALPHA-RHAMNOSE | | Formula: | C6 H12 O5 | | SMILES: | OC1C(O)C(OC(O)C1O)C | | InChi: | InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 | | Definition date: | 2002-12-11 | | Last modified: | 2009-12-08 | | Identifier: | 6-deoxy-alpha-L-mannopyranose |
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 | | HSZ | | Name: | beta-D-xylopyranose | | Formula: | C5 H10 O5 | | SMILES: | OC1C(O)COC(O)C1O | | InChi: | InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 | | Definition date: | 2009-01-16 | | Last modified: | 2009-09-15 | | Identifier: | beta-D-xylopyranose |
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 | | IDT | | Name: | 4,5-DEHYDRO-L-IDURONIC ACID | | Formula: | C6 H8 O7 | | SMILES: | O=C(O)C=1OC(O)C(O)C(O)C=1O | | InChi: | InChI=1/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1,3,6-9,12H,(H,10,11)/t1-,3+,6+/m0/s1/f/h10H | | Definition date: | 2000-12-14 | | Last modified: | 2009-08-25 | | Identifier: | alpha-L-threo-hex-4-enopyranuronic acid |
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 | | MB0 | | Name: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile | | Formula: | C18 H18 Cl2 N4 O | | SMILES: | N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3 | | InChi: | InChI=1/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1/f/h22H | | Definition date: | 2008-05-01 | | Last modified: | 2009-08-04 | | Identifier: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile |
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 | | 2OA | | Name: | 2'DEOXYADENOSINE-5'-TRIPHOSPHATE | | Formula: | C10 H16 N5 O12 P3 | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O | | InChi: | InChI=1/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20,22H,11H2 | | Definition date: | 2007-10-31 | | Last modified: | 2009-05-19 | | Identifier: | 2'-deoxyadenosine 5'-(tetrahydrogen triphosphate) |
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 | | TTH | | Name: | 2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE | | Formula: | C20 H34 | | SMILES: | C(=C/CCC(=C/C)/C)(CC/C=C(/CC/C=C(C)C)C)C | | InChi: | InChI=1/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+ | | Definition date: | 2002-11-20 | | Last modified: | 2009-05-01 | | Identifier: | (6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene |
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 | | MEP | | Name: | PHOSPHORIC ACID MONO-[4-METHOXY-3-METHYL-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER | | Formula: | C12 H19 N2 O8 P | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(C2OC)C)COP(=O)(O)O | | InChi: | InChI=1/C12H19N2O8P/c1-6-4-14(12(16)13-10(6)15)11-9(20-3)7(2)8(22-11)5-21-23(17,18)19/h4,7-9,11H,5H2,1-3H3,(H,13,15,16)(H2,17,18,19)/t7-,8-,9-,11-/m1/s1/f/h13,17-18H | | Definition date: | 2001-02-09 | | Last modified: | 2009-01-07 | | Identifier: | 3'-deoxy-3',5-dimethyl-2'-O-methyluridine 5'-(dihydrogen phosphate) |
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 | | OR5 | | Name: | OPEN FORM OF RIBOFURANOSE-5'-PHOSPHATE | | Formula: | C5 H13 O8 P | | SMILES: | O=P(O)(O)OCC(O)C(O)C(O)CO | | InChi: | InChI=1/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1/f/h10-11H | | Definition date: | 2004-08-19 | | Last modified: | 2008-10-14 | | Identifier: | 5-O-phosphono-D-ribitol |
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 | | OTE | | Name: | 2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]-ETHOXY}ETHANOL | | Formula: | C16 H34 O5 | | SMILES: | O(CCCCCCCC)CCOCCOCCOCCO | | InChi: | InChI=1/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | 3,6,9,12-tetraoxaicosan-1-ol |
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 | | NEW | | Name: | 3,3',5,5'-TETRACHLOROBIPHENYL-4,4'-DIOL | | Formula: | C12 H6 Cl4 O2 | | SMILES: | Clc1cc(cc(Cl)c1O)c2cc(Cl)c(O)c(Cl)c2 | | InChi: | InChI=1/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H | | Definition date: | 2006-02-24 | | Last modified: | 2008-10-14 | | Identifier: | 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol |
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 | | TRB | | Name: | 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE | | Formula: | C16 H20 Cl N3 S | | SMILES: | S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)CC=C(/C)C | | InChi: | InChI=1/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1/f/h18H | | Synonyms: | 9-CL-TIBO | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | (5S)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione |
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 | | MHM | | Name: | [7,12-DIETHYL-3,8,13,17-TETRAMETHYL-21H,23H-PORPHINE-2,18-DIPORPANOTO-(2)-N21,N22,N23,N24,]IRON | | Formula: | C34 H32 Fe N4 O4 | | SMILES: | O=C(O)CCC=1C7=[N+]4C(C=1C)=Cc5c(C=C)c(c6C=C8[N+]3=C(C=C2C(=C(C(N2[Fe]34n56)=C7)CCC(=O)O)C)C(=C8C=C)C)C | | InChi: | InChI=1/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Synonyms: | MESOHEME | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(2+) |
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 | | O4M | | Name: | MANGANESE TETRAHYDRATE ION | | Formula: | H8 Mn O4 | | SMILES: | O|[Mn++](|O)(|O)|O | | InChi: | InChI=1/Mn.4H2O/h | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 |
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 | | THB | | Name: | TETRAHYDROBIOPTERIN | | Formula: | C9 H15 N5 O3 | | SMILES: | O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C | | InChi: | InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1/f/h11,14H,10H2 | | Synonyms: | 5,6,7,8-TETRAHYDROBIOPTERIN | | Definition date: | 1999-11-17 | | Last modified: | 2008-10-14 | | Identifier: | (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one |
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 | | TIB | | Name: | 4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-ENYL)-6,7,8,9-TETRAHYDRO-2H-2,7,9A-TRIAZA-BENZO[CD]AZULENE-1-THIONE | | Formula: | C16 H20 Cl N3 S | | SMILES: | S=C2N3c1c(cc(Cl)cc1N2)CN(C(C3)C)CC=C(/C)C | | InChi: | InChI=1/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1/f/h18H | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | (5S)-9-chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepine-2(1H)-thione |
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 | | RIC | | Name: | PHOSPHORIC ACID MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-1-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2YLMETHYL] ESTER | | Formula: | C14 H19 N2 O7 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1cc(c(cc12)C)C)C(O)C3O | | InChi: | InChI=1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1/f/h19-20H | | Definition date: | 1999-09-17 | | Last modified: | 2008-10-14 | | Identifier: | 5,6-dimethyl-1-(5-O-phosphono-alpha-D-ribofuranosyl)-1H-benzimidazole |
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 | | MOL | | Name: | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE | | Formula: | C15 H19 N3 O2 | | SMILES: | O=CC2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3 | | InChi: | InChI=1/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2008-10-14 | | Identifier: | (1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde |
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