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H5W
H5W
表記:6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式:C21 H26 F N3 O
SMILES:Fc1cccc(c1)/C=C/CCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C21H26FN3O/c1-15-9-19(25-21(23)10-15)12-17-13-24-14-20(17)26-8-3-2-5-16-6-4-7-18(22)11-16/h2,4-7,9-11,17,20,24H,3,8,12-14H2,1H3,(H2,23,25)/b5-2+/t17-,20+/m1/s1
定義日:2011-11-23
最終更新日:2012-07-06
識別子（ID）:6-{[(3R,4R)-4-{[(3E)-4-(3-fluorophenyl)but-3-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
HW5
HW5
表記:6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
組成式:C22 H28 F N3 O
SMILES:Fc1cccc(c1)C=CCCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:InChI=1S/C22H28FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h3,5-8,10-12,18,21,25H,2,4,9,13-15H2,1H3,(H2,24,26)/b6-3+/t18-,21+/m0/s1
定義日:2011-11-22
最終更新日:2012-07-06
識別子（ID）:6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
N44
N44
表記:5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate
組成式:C27 H25 N2 O5
SMILES:O=C(NCc1ccccc1)c2ccccc2CN(CC=C)Cc3ccc4OCOc4c3C([O-])=O
InChi:InChI=1S/C27H26N2O5/c1-2-14-29(17-21-12-13-23-25(34-18-33-23)24(21)27(31)32)16-20-10-6-7-11-22(20)26(30)28-15-19-8-4-3-5-9-19/h2-13H,1,14-18H2,(H,28,30)(H,31,32)/p-1
定義日:2011-07-01
最終更新日:2012-07-06
識別子（ID）:5-({[2-(benzylcarbamoyl)benzyl](prop-2-en-1-yl)amino}methyl)-1,3-benzodioxole-4-carboxylate
RQX
RQX
表記:2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
組成式:C15 H21 N O3
SMILES:O=C1C(=C(C(=O)C(=C1OC)N)C)CC=C(/C)CCC
InChi:InChI=1S/C15H21NO3/c1-5-6-9(2)7-8-11-10(3)13(17)12(16)15(19-4)14(11)18/h7H,5-6,8,16H2,1-4H3/b9-7+
定義日:2012-04-25
最終更新日:2012-07-06
識別子（ID）:2-amino-3-methoxy-6-methyl-5-[(2E)-3-methylhex-2-en-1-yl]cyclohexa-2,5-diene-1,4-dione
JAI
JAI
表記:N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
組成式:C18 H29 N O4
SMILES:O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1CC=C/CC
InChi:InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14+,17-/m0/s1
定義日:2012-06-05
最終更新日:2012-06-15
識別子（ID）:N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
0GA
0GA
表記:3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid
組成式:C11 H10 O6
SMILES:O=C(O)c1cccc(O/C(C(=O)O)=CC)c1O
InChi:InChI=1S/C11H10O6/c1-2-7(11(15)16)17-8-5-3-4-6(9(8)12)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b7-2-
定義日:2012-01-09
最終更新日:2012-06-08
識別子（ID）:3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid
XTF
XTF
表記:[(1R,4R,5S,6R)-5-fluoro-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 H16 F N2 O7 P
SMILES:O=P(O)(O)OCC2C=CC(N1C=C(C(=O)NC1=O)C)C(F)C2O
InChi:InChI=1S/C12H16FN2O7P/c1-6-4-15(12(18)14-11(6)17)8-3-2-7(10(16)9(8)13)5-22-23(19,20)21/h2-4,7-10,16H,5H2,1H3,(H,14,17,18)(H2,19,20,21)/t7-,8-,9+,10-/m1/s1
定義日:2012-05-16
最終更新日:2012-05-25
識別子（ID）:[(1R,4R,5S,6R)-5-fluoro-6-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclohex-2-en-1-yl]methyl dihydrogen phosphate
RVE
RVE
表記:3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid
組成式:C10 H8 O6
SMILES:O=C(O)c1cccc(O/C(C(=O)O)=C)c1O
InChi:InChI=1S/C10H8O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,11H,1H2,(H,12,13)(H,14,15)
定義日:2011-07-19
最終更新日:2012-05-25
識別子（ID）:3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid
ZIR
ZIR
表記:N-(3-methylbut-2-en-1-yl)adenosine
組成式:C15 H21 N5 O4
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NCC=C(/C)C
InChi:InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
定義日:2011-05-23
最終更新日:2012-05-18
識別子（ID）:N-(3-methylbut-2-en-1-yl)adenosine
VAE
VAE
表記:3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
組成式:C16 H12 O6
SMILES:O=C(O)c2cccc(O/C(C(=O)O)=C/c1ccccc1)c2O
InChi:InChI=1S/C16H12O6/c17-14-11(15(18)19)7-4-8-12(14)22-13(16(20)21)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)(H,20,21)/b13-9+
定義日:2011-05-23
最終更新日:2012-05-10
識別子（ID）:3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
VCE
VCE
表記:3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
組成式:C13 H12 O6
SMILES:O=C(O)c2c(O)c(OC(=CC1CC1)C(=O)O)ccc2
InChi:InChI=1S/C13H12O6/c14-11-8(12(15)16)2-1-3-9(11)19-10(13(17)18)6-7-4-5-7/h1-3,6-7,14H,4-5H2,(H,15,16)(H,17,18)/b10-6+
定義日:2011-05-23
最終更新日:2012-05-10
識別子（ID）:3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
RVA
RVA
表記:3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
組成式:C16 H12 O6
SMILES:O=C(O)c2cccc(O/C(C(=O)O)=Cc1ccccc1)c2O
InChi:InChI=1S/C16H12O6/c17-14-11(15(18)19)7-4-8-12(14)22-13(16(20)21)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)(H,20,21)/b13-9-
定義日:2011-05-12
最終更新日:2012-05-10
識別子（ID）:3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
RVB
RVB
表記:3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
組成式:C13 H14 O6
SMILES:O=C(O)c1cccc(O/C(C(=O)O)=CC(C)C)c1O
InChi:InChI=1S/C13H14O6/c1-7(2)6-10(13(17)18)19-9-5-3-4-8(11(9)14)12(15)16/h3-7,14H,1-2H3,(H,15,16)(H,17,18)/b10-6-
定義日:2011-05-12
最終更新日:2012-05-10
識別子（ID）:3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
RVC
RVC
表記:3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
組成式:C13 H12 O6
SMILES:O=C(O)c2c(O)c(OC(=C/C1CC1)C(=O)O)ccc2
InChi:InChI=1S/C13H12O6/c14-11-8(12(15)16)2-1-3-9(11)19-10(13(17)18)6-7-4-5-7/h1-3,6-7,14H,4-5H2,(H,15,16)(H,17,18)/b10-6-
定義日:2011-05-12
最終更新日:2012-05-10
識別子（ID）:3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid
RVD
RVD
表記:3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
組成式:C12 H12 O6
SMILES:O=C(O)c1cccc(O/C(C(=O)O)=CCC)c1O
InChi:InChI=1S/C12H12O6/c1-2-4-9(12(16)17)18-8-6-3-5-7(10(8)13)11(14)15/h3-6,13H,2H2,1H3,(H,14,15)(H,16,17)/b9-4-
定義日:2011-05-12
最終更新日:2012-05-04
識別子（ID）:3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
2TD
2TD
表記:tridec-12-en-2-one
組成式:C13 H24 O
SMILES:O=C(CCCCCCCCCC=C)C
InChi:InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3
定義日:2008-11-05
最終更新日:2012-04-27
識別子（ID）:tridec-12-en-2-one
LSC
LSC
表記:(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
組成式:C26 H53 N O7 P
SMILES:O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC/C=C/CCCCCCCC
InChi:InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1
定義日:2011-10-14
最終更新日:2012-04-20
識別子（ID）:(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
YFE
YFE
表記:Amorfrutin 1
組成式:C21 H24 O4
SMILES:O=C(O)c1c(cc(OC)c(c1O)CC=C(/C)C)CCc2ccccc2
InChi:InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)
定義日:2011-04-05
最終更新日:2012-04-06
識別子（ID）:2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid
MC4
MC4
表記:2-METHYLACETOACETYL COA
組成式:C26 H41 N7 O18 P3 S
SMILES:CC(=O)C(C)=C([O-])SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,15,18-20,24,36-37,39H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-1/b25-13-/t15-,18-,19-,20+,24-/m1/s1
定義日:2011-05-16
最終更新日:2012-03-23
識別子（ID）:(Z)-1-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-methyl-3-oxo-but-1-en-1-olate
SR3
SR3
表記:(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid
組成式:C10 H16 N2 O8 S
SMILES:O=C(O)C(NC=CC=O)C(C(=O)OCC(=O)N)(C)S(O)O
InChi:InChI=1S/C10H16N2O8S/c1-10(21(18)19,9(17)20-5-6(11)14)7(8(15)16)12-3-2-4-13/h2-4,7,12,18-19,21H,5H2,1H3,(H2,11,14)(H,15,16)/b3-2+/t7-,10+/m0/s1
定義日:2011-05-12
最終更新日:2012-03-16
識別子（ID）:(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid (non-preferred name)
DIW
DIW
表記:1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
組成式:C26 H29 N2 O3 S
SMILES:O=S(=O)(O)CCC[n+]2c1c(cccc1)c(cc2)C=CC=C4N(c3ccccc3C4(C)C)C
InChi:InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3/p+1
定義日:2011-07-28
最終更新日:2012-03-16
識別子（ID）:1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
08X
08X
表記:(2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-(3-phenylprop-2-en-1-yl)-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
組成式:C38 H49 N9 O7
SMILES:O=C1NC(C(=O)NC(C(=O)NCCC(C(=O)N)NC(=O)C=CC(=O)NC1CC=Cc2ccccc2)CCCNC(=O)c3nccnc3)CC4CCCCC4
InChi:InChI=1S/C38H49N9O7/c39-34(50)27-18-20-43-35(51)28(15-8-19-42-36(52)31-24-40-21-22-41-31)46-38(54)30(23-26-11-5-2-6-12-26)47-37(53)29(45-33(49)17-16-32(48)44-27)14-7-13-25-9-3-1-4-10-25/h1,3-4,7,9-10,13,16-17,21-22,24,26-30H,2,5-6,8,11-12,14-15,18-20,23H2,(H2,39,50)(H,42,52)(H,43,51)(H,44,48)(H,45,49)(H,46,54)(H,47,53)/b13-7+,17-16-/t27-,28-,29-,30-/m0/s1
定義日:2011-10-27
最終更新日:2012-02-17
識別子（ID）:(2S,5S,8S,13S,16Z)-5-(cyclohexylmethyl)-3,6,9,15,18-pentaoxo-2-[(2E)-3-phenylprop-2-en-1-yl]-8-{3-[(pyrazin-2-ylcarbonyl)amino]propyl}-1,4,7,10,14-pentaazacyclooctadec-16-ene-13-carboxamide
LU1
LU1
表記:4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
組成式:C26 H24 F N5 O5
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)C)C(O)C5
InChi:InChI=1S/C26H24FN5O5/c1-14-22-24(30-12-29-14)32(13-31-22)26-21(34)11-18(37-26)3-2-8-28-25(36)19-9-16(10-20(33)23(19)35)15-4-6-17(27)7-5-15/h2-7,9-10,12-13,18,21,26,33-35H,8,11H2,1H3,(H,28,36)/b3-2+/t18-,21-,26-/m1/s1
定義日:2011-04-21
最終更新日:2012-01-27
識別子（ID）:4'-fluoro-4,5-dihydroxy-N-{(2E)-3-[(2S,4R,5R)-4-hydroxy-5-(6-methyl-9H-purin-9-yl)tetrahydrofuran-2-yl]prop-2-en-1-yl}biphenyl-3-carboxamide
02E
02E
表記:(E,1S)-1-[dihydroxy(diphenoxy)-$l^{5}-phosphanyl]-4-methoxy-but-3-en-1-amine
組成式:C17 H22 N O5 P
SMILES:OP(Oc1ccccc1)(Oc2ccccc2)(O)C(N)CC=COC
InChi:InChI=1S/C17H22NO5P/c1-21-14-8-13-17(18)24(19,20,22-15-9-4-2-5-10-15)23-16-11-6-3-7-12-16/h2-12,14,17,19-20H,13,18H2,1H3/b14-8+/t17-/m0/s1
定義日:2011-04-06
最終更新日:2012-01-13
識別子（ID）:[(1S,3E)-1-amino-4-methoxybut-3-en-1-yl](dihydroxy)diphenoxy-lambda~5~-phosphane
IRS
IRS
表記:2-methylprop-2-en-1-amine
組成式:C4 H9 N
SMILES:C=C(/C)CN
InChi:InChI=1S/C4H9N/c1-4(2)3-5/h1,3,5H2,2H3
定義日:2010-11-10
最終更新日:2012-01-13
識別子（ID）:2-methylprop-2-en-1-amine

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