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8PA
8PA
表記:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
組成式:C20 H26 N5 O8 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCCc1sc([n+](c1C)Cc2cnc(nc2N)C)C(O)C=Cc3cccnc3
InChi:InChI=1S/C20H25N5O8P2S/c1-13-18(7-9-32-35(30,31)33-34(27,28)29)36-20(17(26)6-5-15-4-3-8-22-10-15)25(13)12-16-11-23-14(2)24-19(16)21/h3-6,8,10-11,17,26H,7,9,12H2,1-2H3,(H4-,21,23,24,27,28,29,30,31)/p+1/b6-5+/t17-/m0/s1
定義日:2008-11-07
最終更新日:2011-06-04
識別子（ID）:3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-[(1S,2E)-1-hydroxy-3-pyridin-3-ylprop-2-en-1-yl]-4-methyl-1,3-thiazol-3-ium
PXI
PXI
表記:4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE
組成式:C25 H43 N O6
SMILES:O=C2OC(CC)C(C=CC(=O)C(C)CC(C(OC1OC(CC(N(C)C)C1O)C)C2C)C)C
InChi:InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15+,16+,17+,18-,19-,21-,22+,23+,25-/m1/s1
定義日:2005-11-09
最終更新日:2011-06-04
識別子（ID）:(3R,4S,5S,7S,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-L-xylo-hexopyranoside
QO9
QO9
表記:1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
組成式:C24 H43 N3 O8 S Si2
SMILES:O=C1C(=CN(C(=O)N1)C3OC(C2(OS(=O)(=O)C=C2N)C3O[Si](C(C)(C)C)(C)C)CO[Si](C(C)(C)C)(C)C)C
InChi:InChI=1S/C24H43N3O8SSi2/c1-15-12-27(21(29)26-19(15)28)20-18(34-38(10,11)23(5,6)7)24(16(25)14-36(30,31)35-24)17(33-20)13-32-37(8,9)22(2,3)4/h12,14,17-18,20H,13,25H2,1-11H3,(H,26,28,29)/t17-,18+,20-,24-/m1/s1
定義日:2011-02-15
最終更新日:2011-06-04
識別子（ID）:1-[(5R,6R,8R,9R)-4-amino-9-{[tert-butyl(dimethyl)silyl]oxy}-6-({[tert-butyl(dimethyl)silyl]oxy}methyl)-2,2-dioxido-1,7-dioxa-2-thiaspiro[4.4]non-3-en-8-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
DES
DES
表記:DIETHYLSTILBESTROL
組成式:C18 H20 O2
SMILES:Oc2ccc(/C(=C(/c1ccc(O)cc1)CC)CC)cc2
InChi:InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4,4'-(3E)-hex-3-ene-3,4-diyldiphenol
DHM
DHM
表記:2,6-DIMETHYL-7-OCTEN-2-OL
組成式:C10 H20 O
SMILES:OC(C)(C)CCCC(C=C)C
InChi:InChI=1S/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3/t9-/m0/s1
定義日:2000-03-13
最終更新日:2011-06-04
識別子（ID）:(6R)-2,6-dimethyloct-7-en-2-ol
DIK
DIK
表記:5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid
組成式:C18 H23 N O4
SMILES:O=C(O)CCCC(=O)Nc1ccc(cc1)CCC(=O)C=C(/C)C
InChi:InChI=1S/C18H23NO4/c1-13(2)12-16(20)11-8-14-6-9-15(10-7-14)19-17(21)4-3-5-18(22)23/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,19,21)(H,22,23)
定義日:2008-12-31
最終更新日:2011-06-04
識別子（ID）:5-{[4-(5-methyl-3-oxohex-4-en-1-yl)phenyl]amino}-5-oxopentanoic acid
DL4
DL4
表記:(14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
組成式:C27 H42 O3
SMILES:O=C(O)C(C)CCCC(C)C2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C
InChi:InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1
定義日:2009-04-06
最終更新日:2011-06-04
識別子（ID）:(14beta,17alpha,25R)-3-oxocholest-4-en-26-oic acid
DL7
DL7
表記:(5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid
組成式:C27 H42 O3
SMILES:O=C(O)C(C)CCCC(C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C
InChi:InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18-,19+,22-,23+,24+,26+,27-/m1/s1
定義日:2009-04-06
最終更新日:2011-06-04
識別子（ID）:(5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid
DMA
DMA
表記:DIMETHYLALLYL DIPHOSPHATE
組成式: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)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:3-methylbut-2-en-1-yl trihydrogen diphosphate
R01
R01
表記:(4'-{[ALLYL(METHYL)AMINO]METHYL}-1,1'-BIPHENYL-4-YL)(4-BROMOPHENYL)METHANONE
組成式:C24 H22 Br N O
SMILES:O=C(c1ccc(Br)cc1)c3ccc(c2ccc(cc2)CN(CC=C)C)cc3
InChi:InChI=1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3
定義日:2002-08-24
最終更新日:2011-06-04
識別子（ID）:(4-bromophenyl)(4'-{[methyl(prop-2-en-1-yl)amino]methyl}biphenyl-4-yl)methanone
R02
R02
表記:{4-[((1S,2S)-2-{[ALLYL(CYCLOPROPYL)AMINO]METHYL}CYCLOPROPYL)METHOXY]PHENYL}(4-BROMOPHENYL)METHANONE
組成式:C24 H26 Br N O2
SMILES:Brc1ccc(cc1)C(=O)c4ccc(OCC2CC2CN(CC=C)C3CC3)cc4
InChi:InChI=1S/C24H26BrNO2/c1-2-13-26(22-9-10-22)15-19-14-20(19)16-28-23-11-5-18(6-12-23)24(27)17-3-7-21(25)8-4-17/h2-8,11-12,19-20,22H,1,9-10,13-16H2/t19-,20-/m1/s1
定義日:2002-08-24
最終更新日:2011-06-04
識別子（ID）:(4-bromophenyl)(4-{[(1S,2S)-2-{[cyclopropyl(prop-2-en-1-yl)amino]methyl}cyclopropyl]methoxy}phenyl)methanone
R03
R03
表記:ALLYL-{6-[3-(4-BROMO-PHENYL)-1-METHYL-1H-INDAZOL-6-YL]OXY}HEXYL)-N-METHYLAMINE
組成式:C24 H30 Br N3 O
SMILES:Brc3ccc(c2nn(c1cc(OCCCCCCN(CC=C)C)ccc12)C)cc3
InChi:InChI=1S/C24H30BrN3O/c1-4-15-27(2)16-7-5-6-8-17-29-21-13-14-22-23(18-21)28(3)26-24(22)19-9-11-20(25)12-10-19/h4,9-14,18H,1,5-8,15-17H2,2-3H3
定義日:2002-08-24
最終更新日:2011-06-04
識別子（ID）:6-{[3-(4-bromophenyl)-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
R04
R04
表記:(2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE
組成式:C22 H23 Br F N3 O
SMILES:Brc3ccc(c2nn(c1cc(OC/C=C/CN(CC=C)C)c(F)cc12)C)cc3
InChi:InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
定義日:2002-08-24
最終更新日:2011-06-04
識別子（ID）:(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine
R17
R17
表記:ALLYL-{4-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-BUT-2-ENYL}-METHYL-AMINE
組成式:C22 H22 Br N O2
SMILES:Brc3ccc(c1c2ccc(OC/C=C/CN(CC=C)C)cc2oc1)cc3
InChi:InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
定義日:2002-10-13
最終更新日:2011-06-04
識別子（ID）:(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine
R19
R19
表記:ALLYL-{6-[3-(4-BROMO-PHENYL)-BENZOFURAN-6-YLOXY]-HEXYL-}-METHYL-AMIN
組成式:C24 H28 Br N O2
SMILES:Brc3ccc(c1c2ccc(OCCCCCCN(CC=C)C)cc2oc1)cc3
InChi:InChI=1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3
定義日:2002-10-13
最終更新日:2011-06-04
識別子（ID）:6-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
R46
R46
表記:N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-1-AMINE
組成式:C23 H27 Br N2 O S
SMILES:Brc3ccc1c(snc1c2ccc(OCCCCCCN(CC=C)C)cc2)c3
InChi:InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
定義日:2002-08-25
最終更新日:2011-06-04
識別子（ID）:6-[4-(6-bromo-1,2-benzisothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-en-1-ylhexan-1-amine
IX1
IX1
表記:5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID
組成式: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+
定義日:2004-09-20
最終更新日:2011-06-04
識別子（ID）:5-(3-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)-4-(hydroxymethyl)isoxazole-3-carboxylic acid
IX6
IX6
表記:(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
組成式:C30 H32 F N3 O6 S
SMILES:Fc1cc(OCC(=C)/C)ccc1C4C5=C(Nc2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O)=O)(C)C
InChi:InChI=1S/C30H32FN3O6S/c1-16(2)14-39-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-41(28,37)38)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)40-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3/t27-/m0/s1
定義日:2009-06-01
最終更新日:2011-06-04
識別子（ID）:(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
R79
R79
表記:N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE
組成式:C23 H27 Br N2 O S
SMILES:Brc3ccc(c2nsc1cc(OCCCCCCN(CC=C)C)ccc12)cc3
InChi:InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
定義日:2002-08-25
最終更新日:2011-06-04
識別子（ID）:6-{[3-(4-bromophenyl)-1,2-benzisothiazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
R88
R88
表記:(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE
組成式:C21 H22 Br N O2
SMILES:Brc1ccc(cc1)C(=O)c3ccc(OC/C=C/CN(C)C2CC2)cc3
InChi:InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+
定義日:2002-08-24
最終更新日:2011-06-04
識別子（ID）:(4-bromophenyl)[4-({(2E)-4-[cyclopropyl(methyl)amino]but-2-en-1-yl}oxy)phenyl]methanone
RM2
RM2
表記:4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
組成式:C12 H13 N O
SMILES:Oc1cccc2c1CCC2/N=C/C=C
InChi:InChI=1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1
定義日:2005-11-07
最終更新日:2011-06-04
識別子（ID）:(1R)-1-[(1E)-prop-2-en-1-ylideneamino]-2,3-dihydro-1H-inden-4-ol
RAW
RAW
表記:beta,beta-caroten-4-one
組成式: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+
定義日:2009-07-09
最終更新日:2010-04-07
識別子（ID）:beta,beta-caroten-4-one
HDP
HDP
表記:[(1S,6S)-6-HYDROXY-4-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
組成式:C12 H17 N2 O7 P
SMILES:O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)CC2O
InChi:InChI=1S/C12H17N2O7P/c1-7-5-14(12(17)13-11(7)16)9-3-2-8(10(15)4-9)6-21-22(18,19)20/h2-3,5,8-10,15H,4,6H2,1H3,(H,13,16,17)(H2,18,19,20)/t8-,9-,10+/m1/s1
定義日:2004-07-22
最終更新日:2010-03-30
識別子（ID）:[(1R,4S,6S)-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
TMB
TMB
表記:N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
組成式:C11 H21 N O3
SMILES:O=C(O)C(N(C)C)C(O)C(C/C=C/C)C
InChi:InChI=1/C11H21NO3/c1-5-6-7-8(2)10(13)9(11(14)15)12(3)4/h5-6,8-10,13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9+,10-/m1/s1/f/h14H
定義日:1999-07-08
最終更新日:2009-01-07
識別子（ID）:4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(dimethylamino)-L-xylonic acid
TIB
TIB
表記: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
組成式: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
定義日:1999-07-08
最終更新日:2008-10-14
識別子（ID）:(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

222415

件を2024-07-10に公開中

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