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ION
ION
表記:ARISTOLOCHENE
組成式:C15 H24
SMILES:C2=C1CCCC(C)C1(CC(C(=C)C)C2)C
InChi:InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1
別名:6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-NAPHTHALENE
定義日:2000-06-01
最終更新日:2021-03-13
識別子（ID）:(4S,4aR,6S)-4,4a-dimethyl-6-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
RAS
RAS
表記:(1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine
組成式:C12 H15 N
SMILES:c1cccc2c1CCC2NC/C=C
InChi:InChI=1S/C12H15N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h2-6,12-13H,1,7-9H2/t12-/m1/s1
別名:RASAGILINE, BOUND FORM
定義日:2004-01-15
最終更新日:2021-03-13
識別子（ID）:(1R)-N-(prop-2-en-1-yl)-2,3-dihydro-1H-inden-1-amine
IS1
IS1
表記:3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium
組成式:C29 H38 N3 O6
SMILES:O=C(c1ccccc1)N2CCC(CC2)CCCCNC(=O)C=Cc3ccc[n+](c3)C4OC(C(O)C4O)CO
InChi:InChI=1S/C29H37N3O6/c33-20-24-26(35)27(36)29(38-24)32-16-6-8-22(19-32)11-12-25(34)30-15-5-4-7-21-13-17-31(18-14-21)28(37)23-9-2-1-3-10-23/h1-3,6,8-12,16,19,21,24,26-27,29,33,35-36H,4-5,7,13-15,17-18,20H2/p+1/b12-11+/t24-,26-,27-,29-/m1/s1
別名:3-((E)-3-(4-(1-benzoylpiperidin-4-yl)butylamino)-3-oxoprop-1-enyl)-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyridinium
定義日:2009-02-22
最終更新日:2021-03-13
識別子（ID）:3-[(1E)-3-oxo-3-({4-[1-(phenylcarbonyl)piperidin-4-yl]butyl}amino)prop-1-en-1-yl]-1-beta-D-ribofuranosylpyridinium
PCW
PCW
表記:1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
組成式:C44 H85 N O8 P
SMILES:O=C(OCC(OC(=O)CCCCCCCC=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1
別名:(Z,Z)-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-7-[(1-OXO-9-OCTADECENYL)OXY]-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-18-EN-1-AMINIUM-4-OXIDE
定義日:2004-04-28
最終更新日:2021-03-13
識別子（ID）:(4S,7R,18Z)-4-hydroxy-N,N,N-trimethyl-7-[(9Z)-octadec-9-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
OKA
OKA
表記:OKADAIC ACID
組成式:C44 H68 O13
SMILES:O=C(O)C(O)(C)CC7OC1(OC(CC(=C1)C)C(/C=C/C6OC2(OC3C(O)C(=C)C(OC3CC2)C(O)CC(C5OC4(OCCCC4)CCC5C)C)CC6)C)C(O)CC7
InChi:InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
別名:9,10-DEEPITHIO-9,10-DIDEHYDROACANTHIFOLICIN
定義日:2001-07-24
最終更新日:2021-03-13
識別子（ID）:(2R)-2-hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]-1-methylprop-2-en-1-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]-2-methylpropanoic acid
TH2
TH2
表記:TESTOSTERONE HEMISUCCINATE
組成式:C23 H32 O5
SMILES:O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C
InChi:InChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1
別名:4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA)-3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID
定義日:2006-01-06
最終更新日:2021-03-13
識別子（ID）:4-oxo-4-{[(8alpha,10alpha,13alpha,14beta,17alpha)-3-oxoandrost-4-en-17-yl]oxy}butanoic acid
P0T
P0T
表記:cannabidiol
組成式:C21 H30 O2
SMILES:C(=C)(C)C1C(C=C(C)CC1)c2c(cc(cc2O)CCCCC)O
InChi:InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
別名:(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
定義日:2019-01-16
最終更新日:2021-03-13
公開日:2019-10-16
識別子（ID）:(1'R,2'R)-5'-methyl-4-pentyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,6-diol
AS4
AS4
表記:ALDOSTERONE
組成式:C21 H28 O5
SMILES:O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C
InChi:InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
別名:(11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL
定義日:2005-07-14
最終更新日:2021-03-13
識別子（ID）:(11alpha,14beta,17alpha)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al
ASS
ASS
表記:(E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine
組成式:C29 H39 N3 O
SMILES:CC=CN(C)Cc1cc2cc(OCCCC3CCN(CC3)Cc4ccccc4)ccc2n1C
InChi:InChI=1S/C29H39N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h4-7,9-10,12-13,16,20-21,24H,8,11,14-15,17-19,22-23H2,1-3H3/b16-4+
別名:ASS234, bound form
定義日:2014-03-03
最終更新日:2021-03-13
公開日:2014-04-02
識別子（ID）:(E)-N-methyl-N-[[1-methyl-5-[3-[1-(phenylmethyl)piperidin-4-yl]propoxy]indol-2-yl]methyl]prop-1-en-1-amine
IWR
IWR
表記:4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
組成式:C25 H19 N3 O3
SMILES:O=C(Nc2c1ncccc1ccc2)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O
InChi:InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+
別名:4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0{2,6}]dec-8-en-4-yl]-N-(quinolin-8-yl)benzamide
定義日:2011-11-03
最終更新日:2021-03-13
識別子（ID）:4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(quinolin-8-yl)benzamide
CRE
CRE
表記:GERMACRENE A
組成式:C15 H24
SMILES:C1(=CCCC(=CCC(C(=C)C)CC1)C)C
InChi:InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/t15-/m1/s1
別名:8-ISOPROPENYL-1,5-DIMETHYL-CYCLODECA-1,5-DIENE
定義日:2000-06-08
最終更新日:2021-03-13
識別子（ID）:(1Z,5E,8R)-1,5-dimethyl-8-(1-methylethenyl)cyclodeca-1,5-diene
F6C
F6C
表記:Chlorophyll F
組成式:C55 H68 Mg N4 O6
SMILES:C(CC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C=9C=3N4C(=CC8=N5C(=Cc6c(C)c(CC)c7C=C1N(=C2C=3C(C(=O)C2=C1C)C(=O)OC)[Mg]45n67)C(/C=C)=C8C=O)C=9C
InChi:InChI=1S/C55H69N4O6.Mg/c1-12-38-35(8)42-27-46-39(13-2)41(30-60)47(57-46)28-43-36(9)40(52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)29-45(38)56-42)23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4
別名:[methyl 9-ethenyl-14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
定義日:2019-07-03
最終更新日:2021-03-13
公開日:2020-01-15
識別子（ID）:[methyl 9-ethenyl-14-ethyl-8-formyl-4,13,18-trimethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
0JG
0JG
表記:methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate
組成式:C21 H21 N5 O3
SMILES:O=C(OC)C(C#N)Cc2c(c1c(ncnc1n2/C=C/CO)N)c3ccc(cc3)C
InChi:InChI=1S/C21H21N5O3/c1-13-4-6-14(7-5-13)17-16(10-15(11-22)21(28)29-2)26(8-3-9-27)20-18(17)19(23)24-12-25-20/h3-8,12,15,27H,9-10H2,1-2H3,(H2,23,24,25)/b8-3+/t15-/m0/s1
別名:(E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate
定義日:2012-01-23
最終更新日:2021-03-13
識別子（ID）:methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate
1PN
1PN
表記:prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
組成式:C13 H17 N O5 S
SMILES:O=C(OCC=C)C1=CSC(N1)C(C=O)C(OC(=O)C)C
InChi:InChI=1S/C13H17NO5S/c1-4-5-18-13(17)11-7-20-12(14-11)10(6-15)8(2)19-9(3)16/h4,6-8,10,12,14H,1,5H2,2-3H3/t8-,10-,12+/m1/s1
別名:"(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE, Bound form"
定義日:1999-12-02
最終更新日:2021-03-13
識別子（ID）:prop-2-en-1-yl (2S)-2-[(2S,3R)-3-(acetyloxy)-1-oxobutan-2-yl]-2,3-dihydro-1,3-thiazole-4-carboxylate
20E
20E
表記:(2beta,3beta,5beta,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
組成式:C27 H44 O7
SMILES:O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(O)(C)C)CCC34O
InChi:InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
別名:2-beta,3-beta,14,20,22,25-Hexahydroxy-5-beta-cholet-7-en-6- one
定義日:2007-09-14
最終更新日:2021-03-13
識別子（ID）:(2alpha,3alpha,5alpha,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one
29N
29N
表記:1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
組成式:C12 H21 N3 O3
SMILES:O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC
InChi:InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3
別名:1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form
定義日:2013-09-12
最終更新日:2021-03-13
公開日:2014-02-05
識別子（ID）:1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
2OB
2OB
表記:CHOLESTERYL OLEATE
組成式:C45 H78 O2
SMILES:O=C(OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C)CCCCCCCC=C/CCCCCCCC
InChi:InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
別名:(3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)-OCTADEC-9-ENOATE
定義日:2007-01-09
最終更新日:2021-03-13
識別子（ID）:(3beta,9beta,14beta,17alpha)-cholest-5-en-3-yl (9Z)-octadec-9-enoate
2QO
2QO
表記:(2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid
組成式:C18 H16 O3
SMILES:O=C(O)C=Cc2ccc(O)c(c1cc(ccc1)CC=C)c2
InChi:InChI=1S/C18H16O3/c1-2-4-13-5-3-6-15(11-13)16-12-14(7-9-17(16)19)8-10-18(20)21/h2-3,5-12,19H,1,4H2,(H,20,21)/b10-8+
別名:(E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid
定義日:2014-01-09
最終更新日:2021-03-13
公開日:2014-10-08
識別子（ID）:(2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid
301
301
表記:N6-(penta-2,3-dienyl)adenine
組成式:C10 H11 N5
SMILES:n1c(N=CCC=C/C)c2ncnc2nc1
InChi:InChI=1S/C10H11N5/c1-2-3-4-5-11-9-8-10(13-6-12-8)15-7-14-9/h2-3,5-7H,4H2,1H3,(H,12,13,14,15)/b3-2-,11-5+
別名:N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine
定義日:2008-01-14
最終更新日:2021-03-13
識別子（ID）:N-[(1E,3Z)-pent-3-en-1-ylidene]-9H-purin-6-amine
34R
34R
表記:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
組成式:C30 H28 N6 O3
SMILES:O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4
InChi:InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m1/s1
別名:(R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
定義日:2012-04-17
最終更新日:2021-03-13
公開日:2013-02-08
識別子（ID）:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
34S
34S
表記:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
組成式:C30 H28 N6 O3
SMILES:O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N5N=Cc3ccccc3C5c4ccccc4
InChi:InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1
別名:(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
定義日:2012-04-17
最終更新日:2021-03-13
公開日:2013-02-08
識別子（ID）:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
3ON
3ON
表記:(3R)-3-HYDROXY-8'-APOCAROTENOL
組成式:C30 H42 O2
SMILES:OC1CC(=C(C=CC(=CC=CC(=C/C=C/C=C(C=CC=C(/C)CO)C)C)C)C(C)(C)C1)C
InChi:InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1
別名:(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL
定義日:2005-01-26
最終更新日:2021-03-13
識別子（ID）:(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
3P4
3P4
表記:5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3-YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A-TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
組成式:C23 H29 N6 O3
SMILES:O=C2c3n[n+](c(c3N=C(c1cc(C(O)=C)cnc1OCCC=C)N2)CC)C4CN(CC)C4
InChi:InChI=1S/C23H28N6O3/c1-5-8-9-32-23-17(10-15(11-24-23)14(4)30)21-25-19-18(6-2)29(16-12-28(7-3)13-16)27-20(19)22(31)26-21/h5,10-11,16H,1,4,6-9,12-13H2,2-3H3,(H2,25,26,30,31)/p+1
別名:5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL-3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) PYRIMIDIN-7-ONE
定義日:2006-03-15
最終更新日:2021-03-13
識別子（ID）:5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-2-ium
52J
52J
表記:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one
組成式:C28 H32 N6 O3
SMILES:O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C
InChi:InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m0/s1
別名:(S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one
定義日:2012-04-17
最終更新日:2021-03-13
公開日:2013-02-08
識別子（ID）:(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one
666
666
表記:6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
組成式:C24 H24 I N3 O2
SMILES:O=C4NN=C(c3ccc(NC1=C(C(=O)CCC1)Cc2cccc(I)c2)cc3)C(C)C4
InChi:InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m1/s1
別名:(5R)-6-(4-{[2-(3-IODOBENZYL)-3-OXOCYCLOHEX-1-EN-1-YL]AMINO}PHENYL)-5-METHYL-4,5-DIHYDROPYRIDAZIN-3(2H)-ONE
定義日:2004-03-19
最終更新日:2021-03-13
識別子（ID）:(5R)-6-(4-{[2-(3-iodobenzyl)-3-oxocyclohex-1-en-1-yl]amino}phenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

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