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F5S
F5S
表記:(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
組成式:C26 H27 N O7
SMILES:C2/C(C=CC=CC1C(O1)CC(OC(c3c(O)cc(cc23)O)=O)C)=NOCc4ccc(OC)cc4
InChi:InChI=1S/C26H27NO7/c1-16-11-24-23(34-24)6-4-3-5-19(27-32-15-17-7-9-21(31-2)10-8-17)12-18-13-20(28)14-22(29)25(18)26(30)33-16/h3-10,13-14,16,23-24,28-29H,11-12,15H2,1-2H3/b5-3+,6-4-,27-19-/t16-,23-,24-/m1/s1
定義日:2018-03-01
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one
7YF
7YF
表記:(2R)-N-[2-[[(2S)-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide
組成式:C13 H20 N6 O4
SMILES:NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1NC(=O)C=C1)C=O
InChi:InChI=1S/C13H20N6O4/c14-13(15)16-5-1-2-8(7-20)18-11(22)6-17-12(23)9-3-4-10(21)19-9/h3-4,7-9H,1-2,5-6H2,(H,17,23)(H,18,22)(H,19,21)(H4,14,15,16)/t8-,9+/m0/s1
定義日:2017-02-14
最終更新日:2018-07-06
公開日:2018-07-11
識別子（ID）:(2~{R})-~{N}-[2-[[(2~{S})-5-carbamimidamido-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-1,2-dihydropyrrole-2-carboxamide
AOZ
AOZ
表記:Histopine
組成式:C9 H13 N3 O4
SMILES:C[CH](N[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O
InChi:InChI=1S/C9H13N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t5-,7+/m1/s1
定義日:2017-08-22
最終更新日:2017-12-15
公開日:2017-12-20
識別子（ID）:3-(1~{H}-imidazol-4-yl)-2-[(1-oxidanyl-1-oxidanylidene-propan-2-yl)amino]propanoic acid
6YW
6YW
表記:[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate
組成式:H8 O19 P6
SMILES:O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/H8O19P6/c1-20(2,3)15-22(7,8)17-24(11,12)19-25(13,14)18-23(9,10)16-21(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H2,1,2,3)(H2,4,5,6)
定義日:2016-07-27
最終更新日:2017-10-06
公開日:2017-10-11
識別子（ID）:[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate
QRL
QRL
表記:S-methyl hexanethioate
組成式:C7 H14 O S
SMILES:CCCCCC(=O)SC
InChi:InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3
定義日:2016-05-26
最終更新日:2017-06-16
公開日:2017-06-21
識別子（ID）:S-methyl hexanethioate
7FR
7FR
表記:(9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol
組成式:C27 H33 N O
SMILES:c1cc3c(cc1O)CCC4C2CCC(C2(C)CCC34)=Nc5ccc(cc5)C(C)C
InChi:InChI=1S/C27H33NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-25,29H,6,10,12-15H2,1-3H3/b28-26-/t23-,24-,25+,27+/m1/s1
定義日:2016-10-18
最終更新日:2017-01-13
公開日:2017-01-18
識別子（ID）:(9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol
X28
X28
表記:3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID
組成式:C23 H21 N O3
SMILES:NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc(CCC(O)=O)c3
InChi:InChI=1S/C23H21NO3/c24-23(27)20-11-9-18(13-16-5-2-1-3-6-16)15-21(20)19-8-4-7-17(14-19)10-12-22(25)26/h1-9,11,14-15H,10,12-13H2,(H2,24,27)(H,25,26)
定義日:2016-04-29
最終更新日:2016-09-09
公開日:2016-09-14
識別子（ID）:3-[3-[2-aminocarbonyl-5-(phenylmethyl)phenyl]phenyl]propanoic acid
IO2
IO2
表記:2-(4-phenylmethoxyphenyl)ethanoic acid
組成式:C15 H14 O3
SMILES:OC(=O)Cc1ccc(OCc2ccccc2)cc1
InChi:InChI=1S/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)
定義日:2015-10-29
最終更新日:2016-02-26
公開日:2016-03-02
識別子（ID）:2-(4-phenylmethoxyphenyl)ethanoic acid
37M
37M
表記:2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
組成式:C63 H64 N2 O15
SMILES:O=C(N1CCCCC1C(=O)OC(c6cc(OCC(=O)NCc5c(O)ccc2c5OC=4C(=C2c3ccccc3C(=O)O)C=CC(=O)C=4)ccc6)CCc7ccc(OC)c(OC)c7)C(c8cc(OC)c(OC)c(OC)c8)C9C=CCCC9
InChi:InChI=1S/C63H64N2O15/c1-73-51-28-22-37(30-53(51)74-2)21-27-50(80-63(72)48-20-11-12-29-65(48)61(69)57(38-14-7-6-8-15-38)40-32-54(75-3)60(77-5)55(33-40)76-4)39-16-13-17-42(31-39)78-36-56(68)64-35-47-49(67)26-25-46-58(43-18-9-10-19-44(43)62(70)71)45-24-23-41(66)34-52(45)79-59(46)47/h7,9-10,13-14,16-19,22-26,28,30-34,38,48,50,57,67H,6,8,11-12,15,20-21,27,29,35-36H2,1-5H3,(H,64,68)(H,70,71)/t38-,48+,50-,57+/m1/s1
定義日:2014-07-01
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
PO6
PO6
表記:2-phenoxyacetamide
組成式:C8 H9 N O2
SMILES:O=C(N)COc1ccccc1
InChi:InChI=1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
定義日:2012-07-19
最終更新日:2014-10-24
公開日:2014-10-29
識別子（ID）:2-phenoxyacetamide
2KP
2KP
表記:N~6~-(4-bromobenzoyl)-L-lysine
組成式:C13 H17 Br N2 O3
SMILES:O=C(c1ccc(Br)cc1)NCCCCC(C(=O)O)N
InChi:InChI=1S/C13H17BrN2O3/c14-10-6-4-9(5-7-10)12(17)16-8-2-1-3-11(15)13(18)19/h4-7,11H,1-3,8,15H2,(H,16,17)(H,18,19)/t11-/m0/s1
定義日:2013-11-21
最終更新日:2014-09-26
公開日:2014-10-01
識別子（ID）:N~6~-(4-bromobenzoyl)-L-lysine
HUW
HUW
表記:HUPRINE W
組成式:C18 H19 Cl N2 O
SMILES:Clc2ccc1c(N)c3c(nc1c2)CC4C=C(CC3C4)CCO
InChi:InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1
定義日:2012-10-06
最終更新日:2014-09-05
公開日:2013-05-29
識別子（ID）:2-[(7S,11S)-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl]ethanol
SXJ
SXJ
表記:(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
組成式:C31 H43 N O4
SMILES:O=C(O)C12CCC3(C)C4(C(=CC(=O)C3C2CC(C)(C)CC1)C5(CC(C#N)=C(O)C(C5CC4)(C)C)C)C
InChi:InChI=1S/C31H43NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14,19,21,23,34H,8-13,15-16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
定義日:2014-04-09
最終更新日:2014-06-13
公開日:2014-06-18
識別子（ID）:(13alpha,18alpha)-2-cyano-3-hydroxy-12-oxooleana-2,9(11)-dien-28-oic acid
1FB
1FB
表記:1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C15 H16 Cl N5 O
SMILES:Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3
InChi:InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
定義日:2013-01-15
最終更新日:2014-01-10
公開日:2014-01-15
識別子（ID）:1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
1RK
1RK
表記:6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
組成式:C30 H33 N3 O7
SMILES:O=C(O)c1ccc2c(c1)ccc(OC)c2CN3c5c(OC4(C(C3=O)NC(=O)C(NC)C)CCOCC4)cccc5
InChi:InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1
定義日:2013-05-08
最終更新日:2013-11-22
公開日:2013-11-27
識別子（ID）:6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid
YPH
YPH
表記:1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
組成式:C34 H36 N6 O4
SMILES:O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c6ccc(OCCN5CCC(O)CC5)cc6
InChi:InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42)
定義日:2013-02-26
最終更新日:2013-05-31
公開日:2013-06-05
識別子（ID）:1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
1GM
1GM
表記:4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
組成式:C16 H13 F3 N2 O2
SMILES:FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC
InChi:InChI=1S/C16H13F3N2O2/c1-2-21-15(10-7-6-9(22)8-13(10)23)11-4-3-5-12(14(11)20-21)16(17,18)19/h3-8,22-23H,2H2,1H3
定義日:2013-01-25
最終更新日:2013-03-22
公開日:2013-03-27
識別子（ID）:4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
9PQ
9PQ
表記:4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
組成式:C24 H26 N2 O3
SMILES:O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2ccc3CO)cc4
InChi:InChI=1S/C24H26N2O3/c27-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)25-11-12-26-13-15-29-16-14-26/h1-10,27H,11-17H2,(H,25,28)
定義日:2012-03-29
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
E06
E06
表記:[(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
組成式:C9 H11 B F2 N O4
SMILES:C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
InChi:InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m0/s1
定義日:2010-12-15
最終更新日:2011-07-29
識別子（ID）:[(1R)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
EO9
EO9
表記:[(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
組成式:C9 H11 B F2 N O4
SMILES:C[CH](NC(=O)c1c(F)cccc1F)[B-](O)(O)O
InChi:InChI=1S/C9H11BF2NO4/c1-5(10(15,16)17)13-9(14)8-6(11)3-2-4-7(8)12/h2-5,15-17H,1H3,(H,13,14)/q-1/t5-/m1/s1
定義日:2010-12-15
最終更新日:2011-07-29
識別子（ID）:[(1S)-1-[(2,6-difluorophenyl)carbonylamino]ethyl]-trihydroxy-boron
352
352
表記:(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one
組成式:C15 H19 F N2 O2 S
SMILES:O=C1N=C(SC1(C)C(O)(C)C)NC(c2ccc(F)cc2)C
InChi:InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1
定義日:2008-10-24
最終更新日:2011-06-04
識別子（ID）:(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(1-hydroxy-1-methylethyl)-5-methyl-1,3-thiazol-4(5H)-one
MJG
MJG
表記:N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(1S)-1,2,2-trimethylpropyl]amino}methyl)benzamide
組成式:C32 H41 N5 O4 S2
SMILES:O=C(Nc3ncc(Sc2cc(C(=O)N1CCN(C(=O)C)CC1)c(OC)cc2C)s3)c4ccc(cc4)CNC(C)C(C)(C)C
InChi:InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)/t21-/m0/s1
定義日:2010-04-19
最終更新日:2011-06-04
識別子（ID）:N-[5-({5-[(4-acetylpiperazin-1-yl)carbonyl]-4-methoxy-2-methylphenyl}sulfanyl)-1,3-thiazol-2-yl]-4-({[(2S)-3,3-dimethylbutan-2-yl]amino}methyl)benzamide
NA7
NA7
表記:[(2R,3R,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3-HYDROXY-4-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL [(2R,3S,4S)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE
組成式:C15 H24 N5 O16 P3
SMILES:O=P(O)(OCC1OCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(OP(=O)(O)O)C4O
InChi:InChI=1S/C15H24N5O16P3/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(35-37(24,25)26)11(23)8(34-15)3-33-39(29,30)36-38(27,28)32-2-7-10(22)6(21)1-31-7/h4-8,10-12,15,21-23H,1-3H2,(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)/t6-,7+,8+,10-,11+,12+,15+/m0/s1
定義日:2006-11-15
最終更新日:2011-06-04
識別子（ID）:[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2R,3S,4S)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
NBP
NBP
表記:NICOTINAMIDE 8-BROMO-ADENINE DINUCLEOTIDE PHOSPHATE
組成式:C21 H27 Br N7 O17 P3
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4c(Br)nc5c(N)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:[[(2R,3R,4R,5R)-5-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
NDO
NDO
表記:NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-ADENINE)-DINUCLEOTIDE PHOSPHATE
組成式:C21 H27 N6 O18 P3
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(O)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H27N6O18P3/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32/h1-4,7-8,10-11,13-16,20-21,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:[(2R,3S,4R,5R)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3R,4R,5R)-3-hydroxy-5-(6-hydroxypurin-9-yl)-4-phosphonooxy-oxolan-2-yl]methoxy]phosphoryl] phosphate

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件を2024-07-17に公開中

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