 | | DMA | | Name: | DIMETHYLALLYL DIPHOSPHATE | | Formula: | C5 H12 O7 P2 | | SMILES: | O=P(OP(=O)(OC/C=C(/C)C)O)(O)O | | InChi: | InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 3-methylbut-2-en-1-yl trihydrogen diphosphate |
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 | | DPX | | Name: | MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-AMINO]-2-HYDROXY-3-MERCAPTO-PENT-3-ENYL-PHOSPHONO} ESTER | | Formula: | C11 H20 N4 O8 P2 S | | SMILES: | O=P(O)(O)OP(=O)(O)OCC(O)C(/S)=C(/NCc1cnc(nc1N)C)C | | InChi: | InChI=1S/C11H20N4O8P2S/c1-6(13-3-8-4-14-7(2)15-11(8)12)10(26)9(16)5-22-25(20,21)23-24(17,18)19/h4,9,13,16,26H,3,5H2,1-2H3,(H,20,21)(H2,12,14,15)(H2,17,18,19)/b10-6-/t9-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3Z)-4-{[(4-amino-2-methylpyrimidin-5-yl)methyl]amino}-2-hydroxy-3-sulfanylpent-3-en-1-yl trihydrogen diphosphate |
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 | | DTF | | Name: | 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL]BENZYLPHOSPHONIC ACID | | Formula: | C37 H45 N4 O7 P | | SMILES: | O=P(O)(O)Cc1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC(=O)C2)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5 | | InChi: | InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1 | | Definition date: | 2005-03-28 | | Last modified: | 2011-06-04 | | Identifier: | {4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]benzyl}phosphonic acid |
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 | | FUG | | Name: | FUMAGILLIN | | Formula: | C26 H36 O7 | | SMILES: | O=C(O)C=CC=CC=CC=CC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C | | InChi: | InChI=1S/C26H36O7/c1-18(2)14-15-20-26(4,33-20)24-23(31-5)19(16-17-25(24,3)30)32-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-14,19-20,23-24,30H,15-17H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t19-,20-,23-,24+,25-,26+/m1/s1 | | Definition date: | 2001-03-28 | | Last modified: | 2011-06-04 | | Identifier: | (2E,4E,6E,8E)-10-({(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl}oxy)-10-oxodeca-2,4,6,8-tetraenoic acid |
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 | | ERG | | Name: | ERGOSTEROL | | Formula: | C28 H44 O | | SMILES: | OC4CCC3(C(=CC=C1C3CCC2(C(C(/C=C/C(C)C(C)C)C)CCC12)C)C4)C | | InChi: | InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (3beta,14beta,17alpha,22E)-ergosta-5,7,22-trien-3-ol |
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 | | EUD | | Name: | EUDESMANE CATION | | Formula: | C15 H26 | | SMILES: | C=C(C1CCC2(CCCC(C2C1)C)C)C | | InChi: | InChI=1S/C15H26/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h12-14H,1,5-10H2,2-4H3/t12-,13+,14+,15-/m1/s1 | | Definition date: | 2000-06-12 | | Last modified: | 2011-06-04 | | Identifier: | (1R,4aR,7S,8aS)-1,4a-dimethyl-7-(1-methylethenyl)decahydronaphthalene |
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 | | 2AT | | Name: | 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE | | Formula: | C13 H19 N2 O9 P | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCC=C)COP(=O)(O)O | | InChi: | InChI=1S/C13H19N2O9P/c1-3-4-22-10-9(16)8(6-23-25(19,20)21)24-12(10)15-5-7(2)11(17)14-13(15)18/h3,5,8-10,12,16H,1,4,6H2,2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1 | | Definition date: | 2004-12-17 | | Last modified: | 2011-06-04 | | Identifier: | 5-methyl-2'-O-prop-2-en-1-yluridine 5'-(dihydrogen phosphate) |
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 | | 2BD | | Name: | N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHOSPHORIC ACID | | Formula: | C14 H19 N4 O8 P | | SMILES: | O=C1c2ncn(c2N=CN1C(C=C)CO)C3OC(C(O)C3)COP(=O)(O)O | | InChi: | InChI=1S/C14H19N4O8P/c1-2-8(4-19)17-7-16-13-12(14(17)21)15-6-18(13)11-3-9(20)10(26-11)5-25-27(22,23)24/h2,6-11,19-20H,1,3-5H2,(H2,22,23,24)/t8-,9-,10+,11+/m0/s1 | | Definition date: | 2004-08-02 | | Last modified: | 2011-06-04 | | Identifier: | 2'-deoxy-1-[(1S)-1-(hydroxymethyl)prop-2-en-1-yl]inosine 5'-(dihydrogen phosphate) |
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 | | 2LP | | Name: | 2-ALLYLPHENOL | | Formula: | C9 H10 O | | SMILES: | Oc1ccccc1C/C=C | | InChi: | InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2 | | Definition date: | 2003-03-27 | | Last modified: | 2011-06-04 | | Identifier: | 2-prop-2-en-1-ylphenol |
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 | | GPT | | Name: | (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde | | Formula: | C15 H22 F N O4 | | SMILES: | O=CC1(NC(=O)C(C1(O)C)CCF)C(O)C2C=CCCC2 | | InChi: | InChI=1S/C15H22FNO4/c1-14(21)11(7-8-16)13(20)17-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,9-12,19,21H,2,4,6-8H2,1H3,(H,17,20)/t10-,11+,12+,14+,15-/m1/s1 | | Definition date: | 2009-03-30 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde |
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 | | GR3 | | Name: | 3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-16-HYDROXY-4,10,13,14-TETRAMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID | | Formula: | C32 H46 O7 | | SMILES: | O=C(C=C(/C)C)CC(C=O)C4C3(CCC1C(=CCC2C1(C)CCC(OC(=O)C)C2(C(=O)O)C)C3(C)CC4O)C | | InChi: | InChI=1S/C32H46O7/c1-18(2)14-21(35)15-20(17-33)27-24(36)16-31(6)23-8-9-25-29(4,22(23)10-13-30(27,31)5)12-11-26(39-19(3)34)32(25,7)28(37)38/h8,14,17,20,22,24-27,36H,9-13,15-16H2,1-7H3,(H,37,38)/t20-,22-,24-,25+,26+,27+,29+,30-,31+,32-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (3alpha,5beta,14beta,16alpha,17alpha)-3-(acetyloxy)-16-hydroxy-21,23-dioxolanosta-7,24-dien-28-oic acid |
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 | | GR4 | | Name: | R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OXO-HEX-4-ENYL)-12,16-DIHYDROXY-14-HYDROXYMETHYL-4,10,13-TRIMETHYL-2,3,4,5,6,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-4-CARBOXYLIC ACID IDOPYRANOSYL ESTER | | Formula: | C38 H56 O14 | | SMILES: | O=C(OC1OC(C(O)C(O)C1O)CO)C5(C)C4CC=C2C(CC(O)C3(C)C(C(C=O)CC(=O)C=C(/C)C)C(O)CC23CO)C4(C)CCC5OC(=O)C | | InChi: | InChI=1S/C38H56O14/c1-18(2)11-21(43)12-20(15-39)29-24(44)14-38(17-41)22-7-8-26-35(4,23(22)13-27(45)37(29,38)6)10-9-28(50-19(3)42)36(26,5)34(49)52-33-32(48)31(47)30(46)25(16-40)51-33/h7,11,15,20,23-33,40-41,44-48H,8-10,12-14,16-17H2,1-6H3/t20-,23-,24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,35+,36-,37-,38-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 1-O-[(3alpha,5beta,12alpha,14beta,16alpha,17alpha)-3-(acetyloxy)-12,16,30-trihydroxy-21,23,28-trioxolanosta-7,24-dien-28-yl]-beta-L-glucopyranose |
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 | | GZ2 | | Name: | 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one | | Formula: | C7 H9 N5 O | | SMILES: | O=C2C=C(Nc1nnnn1)CCC2 | | InChi: | InChI=1S/C7H9N5O/c13-6-3-1-2-5(4-6)8-7-9-11-12-10-7/h4H,1-3H2,(H2,8,9,10,11,12) | | Definition date: | 2009-02-03 | | Last modified: | 2011-06-04 | | Identifier: | 3-(1H-tetrazol-5-ylamino)cyclohex-2-en-1-one |
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 | | 4CR | | Name: | (1R)-4-({[ETHYL(METHYL)AMINO]CARBONYL}OXY)-N-METHYL-N-[(1E)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM | | Formula: | C17 H23 N2 O2 | | SMILES: | O=C(Oc1cccc2c1CCC2[N+](=CC=C)C)N(CC)C | | InChi: | InChI=1S/C17H23N2O2/c1-5-12-19(4)15-11-10-14-13(15)8-7-9-16(14)21-17(20)18(3)6-2/h5,7-9,12,15H,1,6,10-11H2,2-4H3/q+1/b19-12+/t15-/m1/s1 | | Definition date: | 2005-11-07 | | Last modified: | 2011-06-04 | | Identifier: | (1R)-4-{[ethyl(methyl)carbamoyl]oxy}-N-methyl-N-[(1E)-prop-2-en-1-ylidene]-2,3-dihydro-1H-inden-1-aminium |
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 | | H7J | | Name: | N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE | | Formula: | C21 H28 N4 O2 | | SMILES: | O=C(C(n1nnc(c1)C(NC(=O)c2ccccc2)(C)C(C)C)C/C=C/C)C | | InChi: | InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1 | | Definition date: | 2006-06-12 | | Last modified: | 2011-06-04 | | Identifier: | N-[(1S)-1-{1-[(1R,3E)-1-acetylpent-3-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide |
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 | | HA8 | | Name: | N6-(buta-2,3-dienyl)adenine | | Formula: | C9 H9 N5 | | SMILES: | n1c(N=CCC=C)c2c(nc1)ncn2 | | InChi: | InChI=1S/C9H9N5/c1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h2,4-6H,1,3H2,(H,11,12,13,14)/b10-4+ | | Definition date: | 2008-02-20 | | Last modified: | 2011-06-04 | | Identifier: | N-[(1E)-but-3-en-1-ylidene]-7H-purin-6-amine |
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 | | HCC | | Name: | 2',4,4'-TRIHYDROXYCHALCONE | | Formula: | C15 H12 O4 | | SMILES: | O=C(c1ccc(O)cc1O)C=Cc2ccc(O)cc2 | | InChi: | InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ | | Definition date: | 2000-09-27 | | Last modified: | 2011-06-04 | | Identifier: | (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one |
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 | | HE1 | | Name: | 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID | | Formula: | C10 H13 O4 P S | | SMILES: | O=P(O)(O)/C=C/CCSc1ccccc1O | | InChi: | InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+ | | Definition date: | 1999-07-23 | | Last modified: | 2011-06-04 | | Identifier: | {(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid |
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 | | HF1 | | Name: | 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID | | Formula: | C10 H12 F O4 P S | | SMILES: | Fc1cc(SCC/C=C/P(=O)(O)O)c(O)cc1 | | InChi: | InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+ | | Definition date: | 1999-08-10 | | Last modified: | 2011-06-04 | | Identifier: | {(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid |
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 | | HFL | | Name: | 5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL | | Formula: | C10 H12 O5 | | SMILES: | O(c1cc(cc(O)c1O)/C=C/C(O)O)C | | InChi: | InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+ | | Definition date: | 2002-02-12 | | Last modified: | 2011-06-04 | | Identifier: | 5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol |
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 | | HOL | | Name: | ALPHA-CHOLEST-5-EN-3-YL 3-[(2-DEOXY-5-O-PHOSPHONO-ALPHA-D-GLYCERO-PENTOFURANOSYL)OXY]PROPYLCARBAMATE | | Formula: | C36 H62 N O9 P | | SMILES: | O=P(O)(O)OCC5OC(OCCCNC(=O)OC3CC2=CCC1C4CCC(C(C)CCCC(C)C)C4(C)CCC1C2(C)CC3)CC5O | | InChi: | InChI=1S/C36H62NO9P/c1-23(2)8-6-9-24(3)28-12-13-29-27-11-10-25-20-26(14-16-35(25,4)30(27)15-17-36(28,29)5)45-34(39)37-18-7-19-43-33-21-31(38)32(46-33)22-44-47(40,41)42/h10,23-24,26-33,38H,6-9,11-22H2,1-5H3,(H,37,39)(H2,40,41,42)/t24-,26+,27+,28-,29+,30+,31+,32-,33+,35+,36-/m1/s1 | | Definition date: | 2004-03-18 | | Last modified: | 2011-06-04 | | Identifier: | (3alpha,8alpha)-cholest-5-en-3-yl {3-[(2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranosyl)oxy]propyl}carbamate |
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 | | HOS | | Name: | Phomopsin A | | Formula: | C36 H45 Cl N6 O12 | | SMILES: | O=C(O)C=C(/C(=O)O)NC(=O)/C(=C(/C)CC)NC(=O)C3C=CCN3C(=O)C1NC(=O)C(NC(=O)C(NC)C(O)c2cc(OC1(C)CC)c(O)c(Cl)c2)C(=C)C | | InChi: | InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1 | | Definition date: | 2008-07-22 | | Last modified: | 2011-06-04 | | Identifier: | (2E)-2-{[(2E)-2-({[(2S)-1-{[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-7-(1-methylethenyl)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl]carbonyl}amino)-3-methylpent-2-enoyl]amino}but-2-enedioic acid |
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 | | 298 | | Name: | N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine | | Formula: | C12 H20 N2 | | SMILES: | N(=CC=CC)CCCC/N=C/C=CC | | InChi: | InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-6,9-10H,7-8,11-12H2,1-2H3/b5-3-,6-4+,13-9+,14-10? | | Definition date: | 2007-12-05 | | Last modified: | 2011-06-04 | | Identifier: | N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine |
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 | | HYE | | Name: | (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde | | Formula: | C15 H23 N O5 | | SMILES: | O=CC1(NC(=O)C(C1(O)C)CCO)C(O)C2C=CCCC2 | | InChi: | InChI=1S/C15H23NO5/c1-14(21)11(7-8-17)13(20)16-15(14,9-18)12(19)10-5-3-2-4-6-10/h3,5,9-12,17,19,21H,2,4,6-8H2,1H3,(H,16,20)/t10-,11+,12+,14+,15-/m1/s1 | | Definition date: | 2009-06-23 | | Last modified: | 2011-06-04 | | Identifier: | (2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-3-hydroxy-4-(2-hydroxyethyl)-3-methyl-5-oxopyrrolidine-2-carbaldehyde |
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 | | IX1 | | Name: | 5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID | | Formula: | C22 H19 N O8 | | SMILES: | O=C(O)c1noc(c1CO)c3cccc(/C=C/COc2cccc(O)c2C(=O)OC)c3 | | InChi: | InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+ | | Definition date: | 2004-09-20 | | Last modified: | 2011-06-04 | | Identifier: | 5-(3-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid |
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