| 3DH | 表記: | 5'-S-ethyl-5'-thioadenosine | 組成式: | C12 H17 N5 O3 S | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCC)N | InChi: | InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 | 別名: | S-adenosylethane | 定義日: | 2008-06-20 | 最終更新日: | 2020-06-17 | 識別子(ID): | 5'-S-ethyl-5'-thioadenosine |
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| 3DU | 表記: | 4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one | 組成式: | C10 H14 N O9 P | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)C=C(O)C=C1)C(O)C2O | InChi: | InChI=1S/C10H14NO9P/c12-5-1-2-11(7(13)3-5)10-9(15)8(14)6(20-10)4-19-21(16,17)18/h1-3,6,8-10,12,14-15H,4H2,(H2,16,17,18)/t6-,8-,9-,10-/m1/s1 | 別名: | 3-deazauridine 5'-monophosphate | 定義日: | 2013-12-05 | 最終更新日: | 2020-06-17 | 公開日: | 2013-12-18 | 識別子(ID): | 4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one |
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| H1L | 表記: | (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid | 組成式: | C15 H11 Cl F3 N O4 | SMILES: | O=C(O)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C | InChi: | InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1 | 別名: | HALOXYFOP INHIBITOR, R enantiomer | 定義日: | 2004-03-02 | 最終更新日: | 2020-06-17 | 識別子(ID): | (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid |
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| H2B | 表記: | 2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE | 組成式: | C9 H13 N5 O3 | SMILES: | O=C1N=C(N=C2NCC(N=C12)C(O)C(O)C)N | InChi: | InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 | 別名: | QUINONOID 7,8-TETRAHYDROBIOPTERIN | 定義日: | 1999-12-16 | 最終更新日: | 2020-06-17 | 識別子(ID): | (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(6H)-one |
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| 3EV | 表記: | (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol | 組成式: | C27 H44 O3 | SMILES: | OC3C(=C)C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3 | InChi: | InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1 | 別名: | 1alpha,25-dihydroxy-3-epi-vitamin D3 | 定義日: | 2009-09-30 | 最終更新日: | 2020-06-17 | 識別子(ID): | (1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
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| 3F1 | 表記: | N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide | 組成式: | C21 H21 N O3 S2 | SMILES: | Cc1ccc(cc1)[S](=O)(=O)N=[S](C)c2ccc(OCc3ccccc3)cc2 | InChi: | InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/t26-/m1/s1 | 別名: | N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide | 定義日: | 2010-01-18 | 最終更新日: | 2020-06-17 | 識別子(ID): | 4-methyl-N-[(R)-methyl-(4-phenylmethoxyphenyl)-$l^{4}-sulfanylidene]benzenesulfonamide |
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| 3FP | 表記: | (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL | 組成式: | C22 H23 F4 N5 O2 | SMILES: | FC(F)(F)c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3 | InChi: | InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1 | 別名: | 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL | 定義日: | 2002-06-11 | 最終更新日: | 2020-06-17 | 識別子(ID): | (2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol |
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| 3FR | 表記: | 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide | 組成式: | C28 H24 Cl N5 O | SMILES: | O=C(N)c1ccccc1c2cc(cc(Cl)c2)n5nc(c3c5cc(nc3)NC(c4ccccc4)C)C | InChi: | InChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1 | 別名: | 3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide | 定義日: | 2008-06-16 | 最終更新日: | 2020-06-17 | 識別子(ID): | 3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide |
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| 3G0 | 表記: | tetracyanoplatinate(II) | 組成式: | C4 N4 Pt | SMILES: | N#C[Pt-2](C#N)(C#N)C#N | InChi: | InChI=1S/4CN.Pt/c4*1-2 | 別名: | [Pt(CN)4]2- | 定義日: | 2014-08-12 | 最終更新日: | 2020-06-17 | 公開日: | 2019-07-10 | 識別子(ID): | tetrakis(cyano-kappaC)platinate(2-) |
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| 3GO | 表記: | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri
le | 組成式: | C28 H26 N8 O4 | SMILES: | N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O | InChi: | InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1 | 別名: | 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine | 定義日: | 2009-01-28 | 最終更新日: | 2020-06-17 | 識別子(ID): | 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine |
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| H4C | 表記: | 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium | 組成式: | C17 H16 Cl N4 S | SMILES: | Clc4ccccc4C2=NCc1nnc([n+]1c3sc(cc23)CC)C | InChi: | InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3/p+1 | 別名: | 7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene | 定義日: | 2013-09-17 | 最終更新日: | 2020-06-17 | 公開日: | 2013-10-02 | 識別子(ID): | 4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium |
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| 3GY | 表記: | (2R)-butan-2-ylbenzene | 組成式: | C10 H14 | SMILES: | c1ccccc1C(CC)C | InChi: | InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m1/s1 | 別名: | sec-Butylbenzene | 定義日: | 2014-08-18 | 最終更新日: | 2020-06-17 | 公開日: | 2015-04-01 | 識別子(ID): | (2R)-butan-2-ylbenzene |
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| 3H4 | 表記: | (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methy
l-L-valyl)amino]octa-1,6-dien-4-yl carbamate | 組成式: | C31 H45 N3 O7 | SMILES: | O=C(OC(CC=C/C)C/C=CNC(=O)C(NC(=O)C=C/C=CC(=CC(C)C1OC(=O)C(OC)=CC1)C)C(C)(C)C)N | InChi: | InChI=1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/t22-,23-,24-,27+/m0/s1 | 別名: | PM060184 | 定義日: | 2014-08-19 | 最終更新日: | 2020-06-17 | 公開日: | 2014-09-03 | 識別子(ID): | (1Z,4S,6Z)-1-[(N-{(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl}-3-methyl-L-valyl)amino]octa-1,6-dien-4-yl carbamate |
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| 3HA | 表記: | 3-HYDROXYANTHRANILIC ACID | 組成式: | C7 H7 N O3 | SMILES: | O=C(O)c1cccc(O)c1N | InChi: | InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) | 別名: | 2-AMINO-3-HYDROXYBENZOIC ACID | 定義日: | 2004-08-16 | 最終更新日: | 2020-06-17 | 識別子(ID): | 2-amino-3-hydroxybenzoic acid |
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| 3HC | 表記: | 3-HYDROXYBUTANOYL-COENZYME A | 組成式: | C25 H42 N7 O18 P3 S | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC(O)C | InChi: | InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1 | 別名: | 3-HYDROXYBUTYRYL-COENZYME A | 定義日: | 2000-05-31 | 最終更新日: | 2020-06-17 | 識別子(ID): | S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (3S)-3-hydroxybutanethioate (non-preferred name) |
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| 3HM | 表記: | 5-hydroxy-6-methylpyridine-3-carboxylic acid | 組成式: | C7 H7 N O3 | SMILES: | O=C(O)c1cnc(c(O)c1)C | InChi: | InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11) | 別名: | 2-methyl-3-hydroxypyridine-5-carboxylic acid | 定義日: | 2009-03-25 | 最終更新日: | 2020-06-17 | 識別子(ID): | 5-hydroxy-6-methylpyridine-3-carboxylic acid |
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| 3J8 | 表記: | 5-methylphenazin-1(5H)-one | 組成式: | C13 H10 N2 O | SMILES: | O=C3C2=Nc1c(cccc1)N(C2=CC=C3)C | InChi: | InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 | 別名: | Pyocyanin | 定義日: | 2009-09-25 | 最終更新日: | 2020-06-17 | 識別子(ID): | 5-methylphenazin-1(5H)-one |
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| 3JD | 表記: | 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide | 組成式: | C19 H20 N4 O | SMILES: | O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N | InChi: | InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 | 別名: | Niraparib | 定義日: | 2014-08-26 | 最終更新日: | 2020-06-17 | 公開日: | 2015-09-09 | 識別子(ID): | 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide |
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| H70 | 表記: | 2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL | 組成式: | C10 H4 Br3 Cl2 N O | SMILES: | Brc2c(c1cc(Cl)cc(Cl)c1O)nc(Br)c2Br | InChi: | InChI=1S/C10H4Br3Cl2NO/c11-6-7(12)10(13)16-8(6)4-1-3(14)2-5(15)9(4)17/h1-2,16-17H | 別名: | TRIBROMODICHLOROPSEUDILIN | 定義日: | 2010-08-10 | 最終更新日: | 2020-06-17 | 識別子(ID): | 2,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol |
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| 3JL | 表記: | 3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid | 組成式: | C12 H12 O6 | SMILES: | O=C(O)c1cccc(c1C(=O)O)CCCC(=O)O | InChi: | InChI=1S/C12H12O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16)(H,17,18) | 別名: | 3-carboxypropyl-phthalic acid | 定義日: | 2014-08-27 | 最終更新日: | 2020-06-17 | 公開日: | 2014-12-10 | 識別子(ID): | 3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid |
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| 3JM | 表記: | 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid | 組成式: | C11 H10 O6 | SMILES: | O=C(O)c1cccc(c1C(=O)O)CCC(=O)O | InChi: | InChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17) | 別名: | 3-carboxy-ethyl-phthalic acid | 定義日: | 2014-08-27 | 最終更新日: | 2020-06-17 | 公開日: | 2014-12-10 | 識別子(ID): | 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid |
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| 3K8 | 表記: | (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline | 組成式: | C24 H27 N O3 | SMILES: | O(c2ccc1c5c(c3c(c1c2)cc(OC)c(OC)c3)CC4N(CCCC4)C5)C | InChi: | InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1 | 別名: | Cryptopleurine | 定義日: | 2014-09-01 | 最終更新日: | 2020-06-17 | 公開日: | 2014-10-22 | 識別子(ID): | (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline |
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| 3KA | 表記: | 1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione | 組成式: | C9 H13 N2 O8 P | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O | InChi: | InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m1/s1 | 別名: | L-2'-DEOXYURIDINE-5'-MONOPHOSPHATE | 定義日: | 2014-09-03 | 最終更新日: | 2020-06-17 | 公開日: | 2015-05-06 | 識別子(ID): | 1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione |
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| 3KE | 表記: | 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid | 組成式: | C24 H21 N5 O4 | SMILES: | O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)Cc3ccc(OC)cc3)c4 | InChi: | InChI=1S/C24H21N5O4/c1-33-21-11-7-17(8-12-21)15-29-27-22(26-28-29)19-3-2-4-20(13-19)23(30)25-14-16-5-9-18(10-6-16)24(31)32/h2-13H,14-15H2,1H3,(H,25,30)(H,31,32) | 別名: | 4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)methyl)benzoic acid | 定義日: | 2009-10-29 | 最終更新日: | 2020-06-17 | 識別子(ID): | 4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid |
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| N1S | 表記: | (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol | 組成式: | C15 H26 O | SMILES: | CC(=CCCC(=CCCC(=C/CO)C)C)C | InChi: | InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- | 別名: | cis,trans-Farnesol | 定義日: | 2019-04-29 | 最終更新日: | 2020-06-17 | 公開日: | 2019-05-08 | 識別子(ID): | (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol |
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