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7JK
7JK
表記:6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one
組成式:C19 H20 N4 O3 S
SMILES:CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3
InChi:InChI=1S/C19H20N4O3S/c1-11-7-15(19(26)23-5-3-22(2)4-6-23)27-17(11)12-8-13-16(14(24)9-12)20-10-21-18(13)25/h7-10,24H,3-6H2,1-2H3,(H,20,21,25)
別名:8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one
定義日:2016-11-02
最終更新日:2020-06-17
公開日:2017-11-22
識別子（ID）:6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one
7JL
7JL
表記:6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one
組成式:C8 H5 Br N2 O2
SMILES:Oc1cc(Br)cc2C(=O)NC=Nc12
InChi:InChI=1S/C8H5BrN2O2/c9-4-1-5-7(6(12)2-4)10-3-11-8(5)13/h1-3,12H,(H,10,11,13)
別名:6-bromo-8-hydroxy-3H-quinazolin-4-one
定義日:2016-11-02
最終更新日:2020-06-17
公開日:2017-11-22
識別子（ID）:6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one
7JP
7JP
表記:6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
組成式:C26 H23 F N4 O2
SMILES:Oc1cc(cc2C(=O)N(CCCCCn3ccc4cnccc34)C=Nc12)c5ccc(F)cc5
InChi:InChI=1S/C26H23FN4O2/c27-21-6-4-18(5-7-21)20-14-22-25(24(32)15-20)29-17-31(26(22)33)12-3-1-2-11-30-13-9-19-16-28-10-8-23(19)30/h4-10,13-17,32H,1-3,11-12H2
別名:6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
定義日:2016-11-02
最終更新日:2020-06-17
公開日:2017-11-22
識別子（ID）:6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
7JR
7JR
表記:1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one
組成式:C12 H11 N O2
SMILES:CN1C=C(C=C(O)C1=O)c2ccccc2
InChi:InChI=1S/C12H11NO2/c1-13-8-10(7-11(14)12(13)15)9-5-3-2-4-6-9/h2-8,14H,1H3
別名:3-hydroxy-1-methyl-5-phenylpyridin-2-one
定義日:2016-11-02
最終更新日:2020-06-17
公開日:2017-11-22
識別子（ID）:1-methyl-3-oxidanyl-5-phenyl-pyridin-2-one
7KP
7KP
表記:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4 ,5-triol
組成式:C20 H22 O8
SMILES:OC[CH]1O[CH](Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20+/m1/s1
別名:glycosylated resveratrol
定義日:2016-11-05
最終更新日:2020-06-17
公開日:2017-12-20
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[3-[(~{E})-2-(4-hydroxyphenyl)ethenyl]-5-oxidanyl-phenoxy]oxane-3,4,5-triol
612
612
表記:6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
組成式:C16 H26 N2 O3 S
SMILES:O=C2C(=C(SC1CCCCC1)N(C(=O)N2)COCC)C(C)C
InChi:InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
別名:TNK-6123
定義日:1999-07-26
最終更新日:2020-06-17
識別子（ID）:6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
61M
61M
表記:3-(2-aminophenyl)-3-oxopropanoic acid
組成式:C9 H9 N O3
SMILES:C(C(O)=O)C(c1ccccc1N)=O
InChi:InChI=1S/C9H9NO3/c10-7-4-2-1-3-6(7)8(11)5-9(12)13/h1-4H,5,10H2,(H,12,13)
別名:2-aminobenzoylacetate
定義日:2016-01-13
最終更新日:2020-06-17
公開日:2016-04-27
識別子（ID）:3-(2-aminophenyl)-3-oxopropanoic acid
61N
61N
表記:6-hydroxynaphthalene-1-carboxylic acid
組成式:C11 H8 O3
SMILES:O=C(O)c1cccc2c1ccc(O)c2
InChi:InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)
別名:6-HYDROXY-1-NAPHTHOIC ACID
定義日:2013-08-22
最終更新日:2020-06-17
公開日:2013-09-04
識別子（ID）:6-hydroxynaphthalene-1-carboxylic acid
61W
61W
表記:3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole
組成式:C18 H22 N2 O
SMILES:c2(cc(c1ccc(C)cc1)no2)C3=CCCN(CCC)C3
InChi:InChI=1S/C18H22N2O/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3
別名:PD144418
定義日:2016-01-14
最終更新日:2020-06-17
公開日:2016-04-06
識別子（ID）:5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine
62W
62W
表記:L-glucitol
組成式:C6 H14 O6
SMILES:OCC(O)C(O)C(O)C(CO)O
InChi:InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1
別名:L-sorbitol
定義日:2016-01-18
最終更新日:2020-06-17
公開日:2016-02-03
識別子（ID）:L-glucitol
633
633
表記:N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide
組成式:C26 H29 N7 O2
SMILES:c12c(nc(nc1ncc2)Nc4ccc(N3CCN(CC3)C)cc4)Oc5cc(NC(CC)=O)ccc5
InChi:InChI=1S/C26H29N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h4-12,17H,3,13-16H2,1-2H3,(H,28,34)(H2,27,29,30,31)
別名:Bound form of N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide
定義日:2016-01-18
最終更新日:2020-06-17
公開日:2016-02-03
識別子（ID）:N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide
634
634
表記:N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide
組成式:C19 H19 N7 O2
SMILES:c23c(nc(Nc1cn(C)nc1)nc2ncc3)Oc4cc(NC(CC)=O)ccc4
InChi:InChI=1S/C19H19N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h4-11H,3H2,1-2H3,(H,22,27)(H2,20,23,24,25)
別名:Bound form of N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]prop-2-enamide
定義日:2016-01-18
最終更新日:2020-06-17
公開日:2016-02-03
識別子（ID）:N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide
63A
63A
表記:1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrr olidin-1-yl]propan-1-one
組成式:C19 H22 F3 N7 O2
SMILES:N1(C(=O)CC)CC(C(F)(F)F)C(C1)COc2c4c(nc(n2)Nc3cn(nc3)C)ncc4
InChi:InChI=1S/C19H22F3N7O2/c1-3-15(30)29-7-11(14(9-29)19(20,21)22)10-31-17-13-4-5-23-16(13)26-18(27-17)25-12-6-24-28(2)8-12/h4-6,8,11,14H,3,7,9-10H2,1-2H3,(H2,23,25,26,27)/t11-,14+/m1/s1
別名:Bound form of 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrro lidin-1-yl]prop-2-en-1-one
定義日:2016-01-18
最終更新日:2020-06-17
公開日:2016-02-03
識別子（ID）:1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
63L
63L
表記:5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide
組成式:C6 H9 N5 O2 S
SMILES:c1(c(n(C(N)=O)nc1SC)N)C(=O)N
InChi:InChI=1S/C6H9N5O2S/c1-14-5-2(4(8)12)3(7)11(10-5)6(9)13/h7H2,1H3,(H2,8,12)(H2,9,13)
別名:5-Amino-3-methylsulfanyl-pyrazole-1,4-dicarboxylicacid diamide
定義日:2016-01-20
最終更新日:2020-06-17
公開日:2016-06-08
識別子（ID）:5-amino-3-(methylsulfanyl)-1H-pyrazole-1,4-dicarboxamide
643
643
表記:6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid
組成式:C29 H25 Cl2 N3 O4
SMILES:O=C(O)c2c1ccc(cc1n(c2)C)c5c(cc(OCc4c(onc4c3c(Cl)cncc3Cl)C(C)C)cc5)C
InChi:InChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
別名:6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-carboxylic acid
定義日:2009-01-23
最終更新日:2020-06-17
識別子（ID）:6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carboxylic acid
653
653
表記:5-(2-AMINOETHYL)-3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-1,1'-BIPHENYL-2-OLATE
組成式:C22 H22 N5 O
SMILES:[O-]c4c(c1ccccc1)cc(cc4c3nc2cc(ccc2n3)C(=[NH2+])N)CC[NH3+]
InChi:InChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,28H,8-9,23H2,(H3,24,25)(H,26,27)/p+1
別名:CRA_23653
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:3-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-5-(2-ammonioethyl)biphenyl-2-olate
657
657
表記:6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
組成式:C8 H5 F3 N2 O S
SMILES:c12cc(OC(F)(F)F)ccc1nc(N)s2
InChi:InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
別名:Riluzole
定義日:2016-01-26
最終更新日:2020-06-17
公開日:2018-03-07
識別子（ID）:6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
65A
65A
表記:4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
組成式:C20 H21 N3 O2
SMILES:c3(C)c2c(c1ccccc1OC)c4C(=O)CC(C)(Cc4nc2nn3)C
InChi:InChI=1S/C20H21N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8H,9-10H2,1-4H3,(H,21,22,23)
別名:BRD3937
定義日:2016-01-26
最終更新日:2020-06-17
公開日:2016-05-25
識別子（ID）:4-(2-methoxyphenyl)-3,7,7-trimethyl-1,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one
66R
66R
表記:trans-Ned 19
組成式:C30 H31 F N4 O3
SMILES:c1cccc(c1N2CCN(CC2)Cc3c(OC)ccc(c3)C5c4nc6c(c4CC(N5)C(O)=O)cccc6)F
InChi:InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1
別名:(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxy lic acid
定義日:2016-02-05
最終更新日:2020-06-17
公開日:2016-03-09
識別子（ID）:(1R,3S)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
678
678
表記:(3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OXIDOPHENYL)ACETATE
組成式:C17 H13 Br N3 O3
SMILES:[O-]C(=O)Cc3cc(c2cc1cc(ccc1n2)C(=[NH2+])N)c([O-])c(Br)c3
InChi:InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1
別名:CRA_9678
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:(3-{5-[amino(iminio)methyl]-1H-indol-2-yl}-5-bromo-4-oxidophenyl)acetate
684
684
表記:4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid
組成式:C25 H23 N7 O3
SMILES:O=C(O)CCCOc3cc2C=Cc1c(cccc1)N(c2cc3)Cc4nc5c(nc4)nc(nc5N)N
InChi:InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)
別名:PT684
定義日:2011-06-02
最終更新日:2020-06-17
識別子（ID）:4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid
685
685
表記:2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
組成式:C20 H23 N5 O2 S
SMILES:O=C(c1sc(nc1C)c2nc(ncc2)Nc3cc(cc(c3)C)C)NC(C)CO
InChi:InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
別名:2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
定義日:2008-10-07
最終更新日:2020-06-17
識別子（ID）:2-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-4-methyl-1,3-thiazole-5-carboxamide
693
693
表記:2-(5-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-2'-FLUORO-6-OXIDO-1,1'-BIPHENYL-3-YL)SUCCINATE
組成式:C24 H17 F N4 O5
SMILES:[O-]C(=O)CC(C([O-])=O)c4cc(c2nc1cc(ccc1n2)C(=[NH2+])N)c([O-])c(c3ccccc3F)c4
InChi:InChI=1S/C24H19FN4O5/c25-17-4-2-1-3-13(17)15-7-12(14(24(33)34)10-20(30)31)8-16(21(15)32)23-28-18-6-5-11(22(26)27)9-19(18)29-23/h1-9,14,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)/p-2/t14-/m1/s1
別名:CRA_17693
定義日:2003-03-14
最終更新日:2020-06-17
識別子（ID）:(2R)-2-(5-{5-[amino(iminio)methyl]-1H-benzimidazol-2-yl}-2'-fluoro-6-oxidobiphenyl-3-yl)butanedioate
6AN
6AN
表記:6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE
組成式:C16 H13 N O3 S
SMILES:O=S(=O)(O)c3ccc2cc(N=C1/C=CCC=C1)ccc2c3
InChi:InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h2-11H,1H2,(H,18,19,20)
別名:2-ANILINONAPHTHALENE-6-SULFONIC ACID
定義日:2009-07-27
最終更新日:2020-06-17
識別子（ID）:6-(cyclohexa-2,5-dien-1-ylideneamino)naphthalene-2-sulfonic acid
6AZ
6AZ
表記:6-azidouridine 5'-(dihydrogen phosphate)
組成式:C9 H12 N5 O9 P
SMILES:[N-]=[N+]=NC=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H12N5O9P/c10-13-12-4-1-5(15)11-9(18)14(4)8-7(17)6(16)3(23-8)2-22-24(19,20)21/h1,3,6-8,16-17H,2H2,(H,11,15,18)(H2,19,20,21)/t3-,6-,7-,8-/m1/s1
別名:6-AZIDO-UMP
定義日:2009-02-16
最終更新日:2020-06-17
識別子（ID）:6-azidouridine 5'-(dihydrogen phosphate)

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件を2024-07-31に公開中

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