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IK1
IK1
表記:5-PHENYL-2-UREIDOTHIOPHENE-3-CARBOXAMIDE
組成式:C12 H11 N3 O2 S
SMILES:O=C(Nc1sc(cc1C(=O)N)c2ccccc2)N
InChi:InChI=1S/C12H11N3O2S/c13-10(16)8-6-9(7-4-2-1-3-5-7)18-11(8)15-12(14)17/h1-6H,(H2,13,16)(H3,14,15,17)
定義日:2013-02-22
最終更新日:2014-09-05
公開日:2013-04-10
識別子（ID）:2-(carbamoylamino)-5-phenylthiophene-3-carboxamide
IK4
IK4
表記:N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
組成式:C23 H20 N2 O7 S
SMILES:O=C(O)C(NS(=O)(=O)c3ccc2c(cc(OCc1ccc(C#N)cc1)cc2)c3)CCC(=O)O
InChi:InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-17-6-8-20(12-18(17)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1
定義日:2011-12-19
最終更新日:2014-09-05
識別子（ID）:N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
MFK
MFK
表記:decanoyl-CoA
組成式:C31 H54 N7 O17 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)CCCCCCCCC
InChi:InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t20-,24-,25-,26+,30-/m1/s1
定義日:2013-09-02
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:S-{(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} decanethioate (non-preferred name)
2YK
2YK
表記:6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
組成式:C17 H16 N6 O2 S
SMILES:n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC
InChi:InChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3
定義日:2014-04-16
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
26N
26N
表記:Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide
組成式:C34 H30 F4 N6 O2
SMILES:O=C(Nc1ccncc1)C(NC(=O)c2c(F)cc(cc2)N4CCN(c3ccc(cc3)C(F)(F)F)CC4)Cc6c5ccccc5nc6
InChi:InChI=1S/C34H30F4N6O2/c35-29-20-26(44-17-15-43(16-18-44)25-7-5-23(6-8-25)34(36,37)38)9-10-28(29)32(45)42-31(33(46)41-24-11-13-39-14-12-24)19-22-21-40-30-4-2-1-3-27(22)30/h1-14,20-21,31,40H,15-19H2,(H,42,45)(H,39,41,46)/t31-/m1/s1
定義日:2013-08-19
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide
27D
27D
表記:1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
組成式:C23 H19 F N6 O
SMILES:Fc1c(ccc2c1ccn2C(=O)Cc3nc(ccc3)C)c5c4c(ncnc4n(c5)C)N
InChi:InChI=1S/C23H19FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-9,11-12H,10H2,1-2H3,(H2,25,26,27)
定義日:2013-09-05
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
27G
27G
表記:benzyl butyl benzene-1,2-dicarboxylate
組成式:C19 H20 O4
SMILES:O=C(OCc1ccccc1)c2ccccc2C(=O)OCCCC
InChi:InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
定義日:2013-09-05
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:benzyl butyl benzene-1,2-dicarboxylate
27K
27K
表記:butyl 4-hydroxybenzoate
組成式:C11 H14 O3
SMILES:O=C(OCCCC)c1ccc(O)cc1
InChi:InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
定義日:2013-09-05
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:butyl 4-hydroxybenzoate
27L
27L
表記:4-(2,4,4-trimethylpentan-2-yl)phenol
組成式:C14 H22 O
SMILES:Oc1ccc(cc1)C(CC(C)(C)C)(C)C
InChi:InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
定義日:2013-09-05
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:4-(2,4,4-trimethylpentan-2-yl)phenol
27M
27M
表記:bis(2,4-dihydroxyphenyl)methanone
組成式:C13 H10 O5
SMILES:O=C(c1ccc(O)cc1O)c2ccc(O)cc2O
InChi:InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H
定義日:2013-09-05
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:bis(2,4-dihydroxyphenyl)methanone
27N
27N
表記:4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
組成式:C14 H11 Cl3 O2
SMILES:ClC(Cl)(Cl)C(c1ccc(O)cc1)c2ccc(O)cc2
InChi:InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
定義日:2013-09-05
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
27Q
27Q
表記:N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
組成式:C16 H33 N2 O7 P
SMILES:O=P(OCC(C(O)C(=O)NCCC(=O)NCCCCCCC)(C)C)(O)O
InChi:InChI=1S/C16H33N2O7P/c1-4-5-6-7-8-10-17-13(19)9-11-18-15(21)14(20)16(2,3)12-25-26(22,23)24/h14,20H,4-12H2,1-3H3,(H,17,19)(H,18,21)(H2,22,23,24)/t14-/m0/s1
定義日:2013-09-05
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:N-heptyl-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
H07
H07
表記:(2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide
組成式:C17 H17 Cl N5 O6 P S
SMILES:Clc5ccc(Sc2nc1c(ncnc1n2C4OC3COP(=O)(OC3C4OC)O)N)cc5
InChi:InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1
定義日:2013-09-12
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:(2S,4aR,6R,7R,7aR)-6-{6-amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}-7-methoxytetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ol 2-oxide
HR4
HR4
表記:(2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
組成式:C17 H17 F N5 O5 P S2
SMILES:Fc1ccc(cc1)CSc3nc2c(ncnc2n3C5OC4COP(=O)(OC4C5O)S)N
InChi:InChI=1S/C17H17FN5O5PS2/c18-9-3-1-8(2-4-9)6-31-17-22-11-14(19)20-7-21-15(11)23(17)16-12(24)13-10(27-16)5-26-29(25,30)28-13/h1-4,7,10,12-13,16,24H,5-6H2,(H,25,30)(H2,19,20,21)/t10-,12-,13-,16-,29+/m1/s1
定義日:2013-09-12
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:(2S,4aR,6R,7R,7aS)-6-{6-amino-8-[(4-fluorobenzyl)sulfanyl]-9H-purin-9-yl}-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
HR6
HR6
表記:(2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
組成式:C17 H18 N5 O5 P S2
SMILES:O=P4(OCC5OC(n2c3ncnc(N)c3nc2SCc1ccccc1)C(O)C5O4)S
InChi:InChI=1S/C17H18N5O5PS2/c18-14-11-15(20-8-19-14)22(17(21-11)30-7-9-4-2-1-3-5-9)16-12(23)13-10(26-16)6-25-28(24,29)27-13/h1-5,8,10,12-13,16,23H,6-7H2,(H,24,29)(H2,18,19,20)/t10-,12-,13-,16-,28+/m1/s1
定義日:2013-09-12
最終更新日:2014-08-29
公開日:2014-09-03
識別子（ID）:(2S,4aR,6R,7R,7aS)-6-[6-amino-8-(benzylsulfanyl)-9H-purin-9-yl]-2-sulfanyltetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol 2-oxide
3TT
3TT
表記:[[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
組成式:C8 H15 N4 O11 P3 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
InChi:InChI=1S/C8H15N4O11P3S/c9-5-1-2-12(8(13)10-5)6-4-27-7(22-6)3-21-26(19,20)23-25(17,18)11-24(14,15)16/h1-2,6-7H,3-4H2,(H,19,20)(H2,9,10,13)(H4,11,14,15,16,17,18)/t6-,7+/m0/s1
定義日:2012-01-06
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:[[[[(2R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
0G8
0G8
表記:[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
組成式:C8 H13 N3 O9 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CS2
InChi:InChI=1S/C8H13N3O9P2S/c9-5-1-2-11(8(12)10-5)6-4-23-7(19-6)3-18-22(16,17)20-21(13,14)15/h1-2,6-7H,3-4H2,(H,16,17)(H2,9,10,12)(H2,13,14,15)/t6-,7+/m0/s1
定義日:2012-01-06
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:[(2R,5S)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
LTP
LTP
表記:4-amino-1-{2-deoxy-5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one
組成式:C9 H15 N3 O10 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
InChi:InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
定義日:2012-12-14
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:4-amino-1-{2-deoxy-5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-beta-L-erythro-pentofuranosyl}pyrimidin-2(1H)-one
2Q4
2Q4
表記:N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide
組成式:C23 H35 Cl N2 O4
SMILES:O=C(N2CCC(O)(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC(O)(C)C)C(C)C
InChi:InChI=1S/C23H35ClN2O4/c1-15(2)19(25-18(27)13-22(5,6)29)20(28)26-12-11-23(30,21(3,4)14-26)16-7-9-17(24)10-8-16/h7-10,15,19,29-30H,11-14H2,1-6H3,(H,25,27)/t19-,23+/m1/s1
定義日:2014-01-03
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide
ED9
ED9
表記:(1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
組成式:C30 H50 O5
SMILES:O(CCCO)C3C(O)C(C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C
InChi:InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
定義日:2014-08-18
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:(1R,2R,3R,5Z,7E,14beta,17alpha)-2-(3-hydroxypropoxy)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
FTD
FTD
表記:[(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
組成式:C8 H14 F N3 O9 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=C(F)C1)N)CS2
InChi:InChI=1S/C8H14FN3O9P2S/c9-4-1-12(8(13)11-7(4)10)5-3-24-6(20-5)2-19-23(17,18)21-22(14,15)16/h5-6H,1-3,10H2,(H,11,13)(H,17,18)(H2,14,15,16)/t5-,6+/m0/s1
定義日:2012-01-06
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:[(2R,5S)-5-(4-amino-5-fluoro-2-oxo-3,6-dihydropyrimidin-1(2H)-yl)-1,3-oxathiolan-2-yl]methyl trihydrogen diphosphate
26G
26G
表記:2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol
組成式:C14 H17 N3 O
SMILES:n1c(N)c(cnc1C)Cc2cccc(c2)CCO
InChi:InChI=1S/C14H17N3O/c1-10-16-9-13(14(15)17-10)8-12-4-2-3-11(7-12)5-6-18/h2-4,7,9,18H,5-6,8H2,1H3,(H2,15,16,17)
定義日:2013-08-30
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]phenyl}ethanol
2DH
2DH
表記:[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
組成式:C19 H15 F3 N2 O6 S
SMILES:FC(F)(F)c1ccc(cc1)S(=O)(=O)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C19H15F3N2O6S/c1-30-13-4-7-15-11(8-13)9-16(24(15)10-17(25)26)18(27)23-31(28,29)14-5-2-12(3-6-14)19(20,21)22/h2-9H,10H2,1H3,(H,23,27)(H,25,26)
定義日:2013-09-25
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:[5-methoxy-2-({[4-(trifluoromethyl)phenyl]sulfonyl}carbamoyl)-1H-indol-1-yl]acetic acid
2DJ
2DJ
表記:(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid
組成式:C22 H24 N2 O6 S
SMILES:O=S(=O)(c1ccc(cc1)C(C)(C)C)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C22H24N2O6S/c1-22(2,3)15-5-8-17(9-6-15)31(28,29)23-21(27)19-12-14-11-16(30-4)7-10-18(14)24(19)13-20(25)26/h5-12H,13H2,1-4H3,(H,23,27)(H,25,26)
定義日:2013-09-25
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:(2-{[(4-tert-butylphenyl)sulfonyl]carbamoyl}-5-methoxy-1H-indol-1-yl)acetic acid
2DK
2DK
表記:{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid
組成式:C16 H19 N3 O7 S
SMILES:O=S(=O)(N1CCOCC1)NC(=O)c3cc2cc(OC)ccc2n3CC(=O)O
InChi:InChI=1S/C16H19N3O7S/c1-25-12-2-3-13-11(8-12)9-14(19(13)10-15(20)21)16(22)17-27(23,24)18-4-6-26-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,17,22)(H,20,21)
定義日:2013-09-25
最終更新日:2014-08-22
公開日:2014-08-27
識別子（ID）:{5-methoxy-2-[(morpholin-4-ylsulfonyl)carbamoyl]-1H-indol-1-yl}acetic acid

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件を2024-10-09に公開中

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