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0U9
0U9
表記:S-bicalutamide
組成式:C18 H14 F4 N2 O4 S
SMILES:Fc1ccc(cc1)S(=O)(=O)CC(O)(C(=O)Nc2cc(c(C#N)cc2)C(F)(F)F)C
InChi:InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1
別名:(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
定義日:2012-06-15
最終更新日:2021-03-01
公開日:2013-01-04
識別子（ID）:(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
HQY
HQY
表記:quinolin-8-ol
組成式:C9 H7 N O
SMILES:Oc1cccc2cccnc12
InChi:InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
別名:8-hydroxyquinoline
定義日:2009-10-28
最終更新日:2021-03-01
識別子（ID）:quinolin-8-ol
7ZR
7ZR
表記:3,4-dimethoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
組成式:C17 H15 N3 O6 S2
SMILES:COc1ccc(cc1OC)[S](=O)(=O)Nc2scc(n2)c3cccc(c3)[N+]([O-])=O
InChi:InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)
別名:Ro 61-8048
定義日:2017-02-23
最終更新日:2021-03-01
公開日:2017-12-27
識別子（ID）:3,4-dimethoxy-~{N}-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
HRO
HRO
表記:5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C5 H3 Cl N2 O4
SMILES:O=C1NC(C(=O)O)=C(Cl)C(=O)N1
InChi:InChI=1S/C5H3ClN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)
別名:5-Chloroorotic acid
定義日:2012-11-19
最終更新日:2021-03-01
公開日:2013-11-20
識別子（ID）:5-chloro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
801
801
表記:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}PYRIDIN-3-OLATE
組成式:C13 H11 N5 O
SMILES:[O-]c3cccnc3c2nc1cc(ccc1n2)C(=[NH2+])N
InChi:InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,19H,(H3,14,15)(H,17,18)
別名:CRA_1801
定義日:2003-03-14
最終更新日:2021-03-01
識別子（ID）:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}pyridin-3-olate
802
802
表記:2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-4-FLUOROBENZENOLATE
組成式:C14 H11 F N4 O
SMILES:Fc3cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])cc3
InChi:InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,20H,(H3,16,17)(H,18,19)
別名:CRA_1802
定義日:2003-03-14
最終更新日:2021-03-01
識別子（ID）:2-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-4-fluorophenolate
HS3
HS3
表記:(2R)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-N-oxo-propanamide
組成式:C10 H12 N2 O6 S
SMILES:O=NC(=O)C(NS(=O)(=O)c1ccc(OC)cc1)CO
InChi:InChI=1S/C10H12N2O6S/c1-18-7-2-4-8(5-3-7)19(16,17)12-9(6-13)10(14)11-15/h2-5,9,12-13H,6H2,1H3/t9-/m1/s1
別名:(R)-N-(3-hydroxy-1-nitroso-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide
定義日:2008-11-04
最終更新日:2021-03-01
識別子（ID）:N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxo-D-serinamide
HS5
HS5
表記:2-[(4-fluorophenyl)sulfonyl-(2-hydroxyethyl)amino]-N-oxo-ethanamide
組成式:C10 H11 F N2 O5 S
SMILES:O=S(=O)(c1ccc(F)cc1)N(CC(=O)N=O)CCO
InChi:InChI=1S/C10H11FN2O5S/c11-8-1-3-9(4-2-8)19(17,18)13(5-6-14)7-10(15)12-16/h1-4,14H,5-7H2
別名:4-fluoro-N-(2-hydroxyethyl)-N-(2-nitroso-2-oxoethyl)benzenesulfonamide
定義日:2008-11-04
最終更新日:2021-03-01
識別子（ID）:N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-(2-hydroxyethyl)-N-oxoglycinamide
815
815
表記:THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-2-OXO-PYRROLDIN-3-YL]-AMIDE
組成式:C21 H19 N5 O3 S2
SMILES:O=C3N(Cc2cc1c(nccc1cc2)N)CCC3NS(=O)(=O)c5sc4cccnc4c5
InChi:InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
別名:RPR208815
定義日:2000-05-22
最終更新日:2021-03-01
識別子（ID）:N-{(3S)-1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl}thieno[3,2-b]pyridine-2-sulfonamide
HT6
HT6
表記:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol
組成式:C18 H29 N5 O S
SMILES:OC1C(CSCCCCCC)CN(C1)Cc2cnc3c2ncnc3N
InChi:InChI=1S/C18H29N5OS/c1-2-3-4-5-6-25-11-14-9-23(10-15(14)24)8-13-7-20-17-16(13)21-12-22-18(17)19/h7,12,14-15,20,24H,2-6,8-11H2,1H3,(H2,19,21,22)/t14-,15+/m1/s1
別名:Hexylthio-DADMe-Immucillin-A
定義日:2017-09-11
最終更新日:2021-03-01
公開日:2018-09-12
識別子（ID）:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(hexylsulfanyl)methyl]pyrrolidin-3-ol
81Y
81Y
表記:3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole
組成式:C19 H22 N4 O2
SMILES:CC(C)Oc1cc2c(cc1)nnc2c3ccnc(c3)N4CCOCC4
InChi:InChI=1S/C19H22N4O2/c1-13(2)25-15-3-4-17-16(12-15)19(22-21-17)14-5-6-20-18(11-14)23-7-9-24-10-8-23/h3-6,11-13H,7-10H2,1-2H3,(H,21,22)
別名:MLi-2
定義日:2016-12-15
最終更新日:2021-03-01
公開日:2017-03-15
識別子（ID）:3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole
HTS
HTS
表記:2-MERCAPTOPHENOL
組成式:C6 H6 O S
SMILES:c1c(c(ccc1)S)O
InChi:InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
別名:2-HYDROXYTHIOPHENOL
定義日:2007-02-27
最終更新日:2021-03-01
識別子（ID）:2-sulfanylphenol
HTX
HTX
表記:heptan-2-one
組成式:C7 H14 O
SMILES:CCCCCC(C)=O
InChi:InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
別名:2-heptanone
定義日:2009-11-05
最終更新日:2021-03-01
識別子（ID）:heptan-2-one
82R
82R
表記:(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol
組成式:C27 H44 O4
SMILES:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC[CH]6C[CH](O)CC[C]6(C)[CH]5C[CH](O)[C]4(C)[CH]3[CH]2C
InChi:InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1
別名:rockogenin
定義日:2017-03-28
最終更新日:2021-03-01
公開日:2017-06-07
識別子（ID）:(1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},10~{R},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol
843
843
表記:N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-O-PHOSPHONOTYROSINAMIDE
組成式:C30 H34 N3 O7 P
SMILES:O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28-/m0/s1
別名:RU81843
定義日:2003-06-20
最終更新日:2021-03-01
識別子（ID）:Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-O-phosphono-L-tyrosinamide
HWU
HWU
表記:(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
組成式:C17 H27 N3 O16 P2 S
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3SC(C(O)C(O)C3NC(=O)C)CO)O)O
InChi:InChI=1S/C17H27N3O16P2S/c1-6(22)18-10-13(26)12(25)8(4-21)39-16(10)35-38(31,32)36-37(29,30)33-5-7-11(24)14(27)15(34-7)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12+,13-,14-,15-,16?/m1/s1
別名:URIDINE DIPHOSPHO-5-THIO-N-ACETYLGALACTOSAMINE
定義日:2014-04-30
最終更新日:2021-03-01
公開日:2014-05-28
識別子（ID）:(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
85X
85X
表記:12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole
組成式:C24 H18 N4 O
SMILES:Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC(=O)c36
InChi:InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)
別名:Go 6976
定義日:2017-04-21
最終更新日:2021-03-01
公開日:2017-10-11
HXT
HXT
表記:2-hydroxy-1-phenylethanone
組成式:C8 H8 O2
SMILES:O=C(c1ccccc1)CO
InChi:InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
別名:2-Hydroxyacetophenone
定義日:2013-12-26
最終更新日:2021-03-01
公開日:2014-07-16
識別子（ID）:2-hydroxy-1-phenylethanone
881
881
表記:N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide
組成式:C38 H40 N8 O3
SMILES:n1ccccc1/C(=N/c7ccc(c5oc(c4c(OC2CCNCC2)cc(N=C(c3ncccc3)N)cc4)cc5)c(OC6CCNCC6)c7)N
InChi:InChI=1S/C38H40N8O3/c39-37(31-5-1-3-17-43-31)45-25-7-9-29(35(23-25)47-27-13-19-41-20-14-27)33-11-12-34(49-33)30-10-8-26(46-38(40)32-6-2-4-18-44-32)24-36(30)48-28-15-21-42-22-16-28/h1-12,17-18,23-24,27-28,41-42H,13-16,19-22H2,(H2,39,45)(H2,40,46)
別名:DB1880
定義日:2010-08-24
最終更新日:2021-03-01
識別子（ID）:N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide
I0X
I0X
表記:Nalpha-[(benzyloxy)carbonyl]-N-[(1S)-1-(4-tert-butoxybenzyl)-3-diazo-2-oxopropyl]-L-phenylalaninamide
組成式:C31 H34 N4 O5
SMILES:O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)C=[N+]=[N-])Cc2ccc(OC(C)(C)C)cc2)Cc3ccccc3
InChi:InChI=1S/C31H34N4O5/c1-31(2,3)40-25-16-14-23(15-17-25)18-26(28(36)20-33-32)34-29(37)27(19-22-10-6-4-7-11-22)35-30(38)39-21-24-12-8-5-9-13-24/h4-17,20,26-27H,18-19,21H2,1-3H3,(H,34,37)(H,35,38)/t26-,27-/m0/s1
別名:Z-Phe-Tyr(t-Bu)-diazomethylketone
定義日:2010-11-01
最終更新日:2021-03-01
識別子（ID）:Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-diazo-3-oxobutan-2-yl]-L-phenylalaninamide
8CM
8CM
表記:8-HYDROXYCOUMARIN
組成式:C9 H6 O3
SMILES:O=C2Oc1c(O)cccc1C=C2
InChi:InChI=1S/C9H6O3/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5,10H
別名:8-HYDROXY-2H-CHROMENE-2-ONE
定義日:2006-06-12
最終更新日:2021-03-01
識別子（ID）:8-hydroxy-2H-chromen-2-one
I52
I52
表記:N-{4-[(1-HYDROXYCARBAMOYL-2-METHYL-PROPYL)-(2-MORPHOLIN-4-YL-ETHYL)-SULFAMOYL]-4-PENTYL-BENZAMIDE
組成式:C29 H42 N4 O6 S
SMILES:O=C(c1ccc(cc1)CCCCC)Nc2ccc(cc2)S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NO)C(C)C
InChi:InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
別名:SC-74020
定義日:2000-12-19
最終更新日:2021-03-01
識別子（ID）:N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide
1N1
1N1
表記:N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE
組成式:C22 H26 Cl N7 O2 S
SMILES:Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C
InChi:InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
別名:Dasatinib
定義日:2006-04-24
最終更新日:2021-03-01
識別子（ID）:N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
I5I
I5I
表記:2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
組成式:C12 H9 N3 O S
SMILES:S=C=Nc3cc1c(oc(c1)C2=NCCN2)cc3
InChi:InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14)
別名:2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran
定義日:2010-12-21
最終更新日:2021-03-01
識別子（ID）:2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole
1NP
1NP
表記:1-NAPHTHOL
組成式:C10 H8 O
SMILES:Oc2cccc1ccccc12
InChi:InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
別名:naphthalen-1-ol
定義日:2008-11-21
最終更新日:2021-03-01
識別子（ID）:naphthalen-1-ol

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