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298
298
表記:N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine
組成式: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?
定義日:2007-12-05
最終更新日:2011-06-04
識別子（ID）:N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine
BVD
BVD
表記:5-BROMOVINYLDEOXYURIDINE
組成式:C11 H13 Br N2 O5
SMILES:Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
InChi:InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5-[(E)-2-bromoethenyl]-2'-deoxyuridine
BZU
BZU
表記:(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
組成式:C12 H21 N3 O5 S3
SMILES:O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOCC)S2(=O)=O)N
InChi:InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-6-20-4-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
定義日:2001-03-28
最終更新日:2011-06-04
識別子（ID）:(4R)-2-(2-ethoxyethyl)-4-(ethylamino)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
2E3
2E3
表記:(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
組成式:C24 H28 O3
SMILES:O=C(O)C=Cc3cc(c1c(cc2c(c1)C(CCC2(C)C)(C)C)C)c(O)cc3
InChi:InChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
定義日:2009-01-19
最終更新日:2011-06-04
識別子（ID）:(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
888
888
表記:3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
組成式:C21 H21 N3 O4 S
SMILES:O=C3N(c4ccccc4C(O)=C3C2=NS(=O)(=O)c1ccccc1N2)CCC(C)C
InChi:InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
定義日:2006-02-01
最終更新日:2011-06-04
識別子（ID）:3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
895
895
表記:2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE
組成式:C17 H22 Cl N3 O5 S2
SMILES:Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)cc3
InChi:InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
定義日:2007-03-27
最終更新日:2011-06-04
識別子（ID）:(E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfonamide
898
898
表記:(E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1S)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE
組成式:C20 H23 Cl F N3 O3 S2
SMILES:Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(c1ccc(cc1F)C(N(C)C)C)CC2)cc3
InChi:InChI=1S/C20H23ClFN3O3S2/c1-13(24(2)3)14-4-6-18(16(22)12-14)25-10-8-17(20(25)26)23-30(27,28)11-9-15-5-7-19(21)29-15/h4-7,9,11-13,17,23H,8,10H2,1-3H3/b11-9+/t13-,17-/m0/s1
定義日:2009-11-16
最終更新日:2011-06-04
識別子（ID）:(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxopyrrolidin-3-yl]ethenesulfonamide
NYA
NYA
表記:(1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
組成式:C34 H50 O3
SMILES:OC6/C(=C)C(O)CC(=CC=C2C1CCC(C1(C)CCC2)C(/C=C/C(O)C34CC5CC(C3)CC(C4)C5)C)C6
InChi:InChI=1S/C34H50O3/c1-21(6-11-32(37)34-18-24-13-25(19-34)15-26(14-24)20-34)28-9-10-29-27(5-4-12-33(28,29)3)8-7-23-16-30(35)22(2)31(36)17-23/h6-8,11,21,24-26,28-32,35-37H,2,4-5,9-10,12-20H2,1,3H3/b11-6+,27-8+/t21-,24-,25+,26-,28-,29+,30-,31-,32-,33-,34-/m1/s1
定義日:2008-05-13
最終更新日:2011-06-04
識別子（ID）:(1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
NYP
NYP
表記:N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMINIUM
組成式:C11 H18 N
SMILES:C(=[N+](/CC1CC=CCC1)C)C=C
InChi:InChI=1S/C11H18N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h3-5,9,11H,1,6-8,10H2,2H3/q+1/b12-9+/t11-/m1/s1
定義日:2001-10-26
最終更新日:2011-06-04
識別子（ID）:(1S)-cyclohex-3-en-1-yl-N-methyl-N-[(1E)-prop-2-en-1-ylidene]methanaminium
O04
O04
表記:(E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimidamide
組成式:C13 H17 N3 O2
SMILES:N(/OC1OCCCC1)=Cc2ccc(C(=[N@H])N)cc2
InChi:InChI=1S/C13H17N3O2/c14-13(15)11-6-4-10(5-7-11)9-16-18-12-3-1-2-8-17-12/h4-7,9,12H,1-3,8H2,(H3,14,15)/b16-9+/t12-/m0/s1
定義日:2009-10-08
最終更新日:2011-06-04
識別子（ID）:4-[(E)-{[(2S)-tetrahydro-2H-pyran-2-yloxy]imino}methyl]benzenecarboximidamide
O09
O09
表記:(E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid
組成式:C10 H11 N3 O3
SMILES:O=C(O)CON=Cc1ccc(C(=[N@H])N)cc1
InChi:InChI=1S/C10H11N3O3/c11-10(12)8-3-1-7(2-4-8)5-13-16-6-9(14)15/h1-5H,6H2,(H3,11,12)(H,14,15)/b13-5+
定義日:2009-10-08
最終更新日:2011-06-04
識別子（ID）:({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)acetic acid
O13
O13
表記:(E)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimidamide
組成式:C14 H20 N4 O
SMILES:N(/OC1CCCN(C)C1)=Cc2ccc(C(=[N@H])N)cc2
InChi:InChI=1S/C14H20N4O/c1-18-8-2-3-13(10-18)19-17-9-11-4-6-12(7-5-11)14(15)16/h4-7,9,13H,2-3,8,10H2,1H3,(H3,15,16)/b17-9+/t13-/m1/s1
定義日:2009-10-08
最終更新日:2011-06-04
識別子（ID）:4-[(E)-({[(3R)-1-methylpiperidin-3-yl]oxy}imino)methyl]benzenecarboximidamide
O14
O14
表記:(E)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimidamide
組成式:C14 H20 N4 O
SMILES:N(/OC1CCN(C)CC1)=Cc2ccc(C(=[N@H])N)cc2
InChi:InChI=1S/C14H20N4O/c1-18-8-6-13(7-9-18)19-17-10-11-2-4-12(5-3-11)14(15)16/h2-5,10,13H,6-9H2,1H3,(H3,15,16)/b17-10+
定義日:2009-10-08
最終更新日:2011-06-04
識別子（ID）:4-[(E)-{[(1-methylpiperidin-4-yl)oxy]imino}methyl]benzenecarboximidamide
O15
O15
表記:(E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid
組成式:C12 H15 N3 O3
SMILES:O=C(O)C(ON=Cc1ccc(C(=[N@H])N)cc1)(C)C
InChi:InChI=1S/C12H15N3O3/c1-12(2,11(16)17)18-15-7-8-3-5-9(6-4-8)10(13)14/h3-7H,1-2H3,(H3,13,14)(H,16,17)/b15-7+
定義日:2009-10-13
最終更新日:2011-06-04
識別子（ID）:2-({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)-2-methylpropanoic acid
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
O47
O47
表記:3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
組成式:C18 H19 F3 N4 O
SMILES:FC(F)(F)c2cc(C(=O)N(C)C)cc(c1nc(nc(c1)CCC)C=[N@H])c2
InChi:InChI=1S/C18H19F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-10,22H,4-5H2,1-3H3/b22-10+
定義日:2010-07-21
最終更新日:2011-06-04
識別子（ID）:3-{2-[(E)-iminomethyl]-6-propylpyrimidin-4-yl}-N,N-dimethyl-5-(trifluoromethyl)benzamide
PL6
PL6
表記:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid
組成式:C13 H17 N2 O9 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O
InChi:InChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4-5,10,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/b15-5+/t10-/m0/s1
定義日:2008-09-22
最終更新日:2011-06-04
識別子（ID）:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid
PLT
PLT
表記:[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE
組成式:C19 H20 N3 O7 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C(=O)O)Cc3c2ccccc2nc3)C
InChi:InChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-tryptophan
POX
POX
表記:4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime
組成式:C22 H22 F N7 O2
SMILES:Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(N)c4C=NOCCOC
InChi:InChI=1S/C22H22FN7O2/c1-31-7-8-32-28-12-19-21(24)25-14-26-22(19)29-18-5-6-20-16(10-18)11-27-30(20)13-15-3-2-4-17(23)9-15/h2-6,9-12,14H,7-8,13H2,1H3,(H3,24,25,26,29)/b28-12+
定義日:2007-12-07
最終更新日:2011-06-04
識別子（ID）:4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime
PP1
PP1
表記:1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
組成式:C16 H19 N5
SMILES:n1c(c2c(nc1)n(nc2c3ccc(cc3)C)C(C)(C)C)N
InChi:InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
PP2
PP2
表記:1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
組成式:C15 H17 Cl N5
SMILES:Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
InChi:InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium
PPJ
PPJ
表記:N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)NORVALINE
組成式:C13 H19 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CC(O)C
InChi:InChI=1S/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-5+/t7-,11-/m0/s1
定義日:2000-09-26
最終更新日:2011-06-04
識別子（ID）:(E,4S)-4-hydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-norvaline
PPO
PPO
表記:3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL
組成式:C5 H4 N4 O
SMILES:n2c1c(N=NC1)c(nc2)O
InChi:InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)
定義日:1999-10-15
最終更新日:2011-06-04
識別子（ID）:3H-pyrazolo[4,3-d]pyrimidin-7-ol
PPZ
PPZ
表記:2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL
組成式:C11 H11 N5 O
SMILES:OCCNc3ncnc2c3nc1ccccn12
InChi:InChI=1S/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)
定義日:2001-03-06
最終更新日:2011-06-04
識別子（ID）:2-(pyrido[1,2-e]purin-4-ylamino)ethanol
PRB
PRB
表記:13-ACETYLPHORBOL
組成式:C22 H30 O7
SMILES:O=C1C(=CC2C3(O)C(C)C(O)C4(OC(=O)C)C(C3C=C(CO)CC12O)C4(C)C)C
InChi:InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate

222415

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