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YNA
YNA
表記:N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
組成式:C21 H15 Cl N6 O3
SMILES:Clc1cnccc1NC(=O)Cn1cc(c2c1N=CN(C)C2=O)c1ccc(O)c(C#N)c1
InChi:InChI=1S/C21H15ClN6O3/c1-27-11-25-20-19(21(27)31)14(12-2-3-17(29)13(6-12)7-23)9-28(20)10-18(30)26-16-4-5-24-8-15(16)22/h2-6,8-9,11,29H,10H2,1H3,(H,24,26,30)
定義日:2021-03-12
最終更新日:2022-03-11
公開日:2022-03-09
識別子（ID）:N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
8G7
8G7
表記:(2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
組成式:C19 H24 N2 O3
SMILES:CN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3cccnc13
InChi:InChI=1S/C19H24N2O3/c1-12(2)10-13-11-19(3,7-9-22)24-16-14-6-5-8-20-17(14)21(4)18(23)15(13)16/h5-6,8,10,13,22H,7,9,11H2,1-4H3/t13-,19+/m1/s1
定義日:2021-12-10
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:(2~{R},4~{S})-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
8GO
8GO
表記:(2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
組成式:C21 H28 N2 O3
SMILES:CCN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3ccc(C)nc13
InChi:InChI=1S/C21H28N2O3/c1-6-23-19-16(8-7-14(4)22-19)18-17(20(23)25)15(11-13(2)3)12-21(5,26-18)9-10-24/h7-8,11,15,24H,6,9-10,12H2,1-5H3/t15-,21+/m1/s1
定義日:2021-12-10
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:(2~{R},4~{S})-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
GEU
GEU
表記:3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione
組成式:C22 H19 Cl N4 O4
SMILES:CN1NC(=C(C1=O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4cccc(Cl)c4)C
InChi:InChI=1S/C22H19ClN4O4/c1-11-15(19(28)18-12(2)24-26(4)20(18)29)8-9-16-17(11)21(30)27(22(31)25(16)3)14-7-5-6-13(23)10-14/h5-10,24H,1-4H3
定義日:2020-08-26
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:3-(3-chlorophenyl)-6-[(2,5-dimethyl-3-oxidanylidene-1~{H}-pyrazol-4-yl)carbonyl]-1,5-dimethyl-quinazoline-2,4-dione
GJL
GJL
表記:4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one
組成式:C16 H17 N3 O5 S
SMILES:CN1NC=C(C1=O)C(=O)c2ccc(c(c2C)C3=NOCC3)[S](C)(=O)=O
InChi:InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
定義日:2020-08-31
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1~{H}-pyrazol-3-one
I7K
I7K
表記:1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid
組成式:C20 H17 N O8 S
SMILES:O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCC(CC1)C(=O)O
InChi:InChI=1S/C20H17NO8S/c22-16-11-3-1-2-4-12(11)17(23)15-13(16)9-14(18(24)19(15)25)30(28,29)21-7-5-10(6-8-21)20(26)27/h1-4,9-10,24-25H,5-8H2,(H,26,27)
定義日:2022-01-20
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid
I7N
I7N
表記:N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid
組成式:C24 H22 N2 O11 S
SMILES:O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)NC(CC(=O)O)C(=O)O
InChi:InChI=1S/C24H22N2O11S/c27-17(28)9-15(24(34)35)25-23(33)11-4-3-7-26(10-11)38(36,37)16-8-14-18(22(32)21(16)31)20(30)13-6-2-1-5-12(13)19(14)29/h1-2,5-6,8,11,15,31-32H,3-4,7,9-10H2,(H,25,33)(H,27,28)(H,34,35)/t11-,15+/m1/s1
定義日:2022-01-21
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid
I7V
I7V
表記:(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
組成式:C20 H17 N O8 S
SMILES:O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)O
InChi:InChI=1S/C20H17NO8S/c22-16-11-5-1-2-6-12(11)17(23)15-13(16)8-14(18(24)19(15)25)30(28,29)21-7-3-4-10(9-21)20(26)27/h1-2,5-6,8,10,24-25H,3-4,7,9H2,(H,26,27)/t10-/m1/s1
定義日:2022-01-21
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
I8Q
I8Q
表記:4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
組成式:C14 H9 N O6 S
SMILES:O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(N)c1O
InChi:InChI=1S/C14H9NO6S/c15-11-10-8(5-9(14(11)18)22(19,20)21)12(16)6-3-1-2-4-7(6)13(10)17/h1-5,18H,15H2,(H,19,20,21)
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
I8U
I8U
表記:3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
組成式:C14 H8 O6 S
SMILES:O=S(=O)(O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
InChi:InChI=1S/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20)
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
I8Y
I8Y
表記:3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
組成式:C14 H9 N O6 S
SMILES:O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1N
InChi:InChI=1S/C14H9NO6S/c15-11-9(22(19,20)21)5-8-10(14(11)18)13(17)7-4-2-1-3-6(7)12(8)16/h1-5,18H,15H2,(H,19,20,21)
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
I91
I91
表記:N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine
組成式:C16 H11 N O7 S
SMILES:O=C(O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
InChi:InChI=1S/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine
I99
I99
表記:(3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
組成式:C20 H17 N O7 S
SMILES:O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCCC(C1)C(=O)O
InChi:InChI=1S/C20H17NO7S/c22-16-8-14-15(19(24)13-6-2-1-5-12(13)18(14)23)9-17(16)29(27,28)21-7-3-4-11(10-21)20(25)26/h1-2,5-6,8-9,11,22H,3-4,7,10H2,(H,25,26)/t11-/m1/s1
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:(3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
I9C
I9C
表記:methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate
組成式:C17 H13 N O7 S
SMILES:O=C(OC)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
InChi:InChI=1S/C17H13NO7S/c1-25-15(20)8-18-26(23,24)14-7-12-11(6-13(14)19)16(21)9-4-2-3-5-10(9)17(12)22/h2-7,18-19H,8H2,1H3
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate
I9F
I9F
表記:dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate
組成式:C26 H26 N2 O11 S
SMILES:O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)OC)C(=O)OC
InChi:InChI=1S/C26H26N2O11S/c1-38-22(31)14-26(35,25(34)39-2)13-21(30)27-7-9-28(10-8-27)40(36,37)20-12-18-17(11-19(20)29)23(32)15-5-3-4-6-16(15)24(18)33/h3-6,11-12,29,35H,7-10,13-14H2,1-2H3/t26-/m1/s1
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate
I9K
I9K
表記:(2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid
組成式:C24 H22 N2 O11 S
SMILES:O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)O)C(=O)O
InChi:InChI=1S/C24H22N2O11S/c27-17-9-15-16(22(32)14-4-2-1-3-13(14)21(15)31)10-18(17)38(36,37)26-7-5-25(6-8-26)19(28)11-24(35,23(33)34)12-20(29)30/h1-4,9-10,27,35H,5-8,11-12H2,(H,29,30)(H,33,34)/t24-/m1/s1
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:(2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid
I9N
I9N
表記:1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione
組成式:C18 H16 N2 O6 S
SMILES:O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCNCC1
InChi:InChI=1S/C18H16N2O6S/c21-15-10-3-1-2-4-11(10)16(22)14-12(15)9-13(17(23)18(14)24)27(25,26)20-7-5-19-6-8-20/h1-4,9,19,23-24H,5-8H2
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione
I9Q
I9Q
表記:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine
組成式:C17 H13 N O8 S
SMILES:O=C(O)CCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
InChi:InChI=1S/C17H13NO8S/c19-12(20)5-6-18-27(25,26)11-7-10-13(17(24)16(11)23)15(22)9-4-2-1-3-8(9)14(10)21/h1-4,7,18,23-24H,5-6H2,(H,19,20)
定義日:2022-01-24
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine
811
811
表記:2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid
組成式:C28 H22 Cl3 N3 O5
SMILES:OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl
InChi:InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)
別名:Cilofexor
定義日:2021-11-10
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid
88E
88E
表記:4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine
組成式:C20 H23 N3 O2
SMILES:Cc1cc(OCCN2CCOCC2)nn1c3ccc4ccccc4c3
InChi:InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
別名:S1RA
定義日:2021-11-29
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine
9OW
9OW
表記:3-selanyl-L-alaninamide
組成式:C3 H8 N2 O Se
SMILES:NC(=O)C(N)C[SeH]
InChi:InChI=1S/C3H8N2OSe/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1
定義日:2021-10-21
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:3-selanyl-L-alaninamide
9UV
9UV
表記:(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
組成式:C27 H27 Cl N4 O6
SMILES:N#CC=Cc1cc(cc(Cl)c1)Oc1ccc(OCCN2CCOCC2)cc1OCCN1C=CC(=O)NC1=O
InChi:InChI=1S/C27H27ClN4O6/c28-21-16-20(2-1-6-29)17-23(18-21)38-24-4-3-22(36-14-10-31-8-12-35-13-9-31)19-25(24)37-15-11-32-7-5-26(33)30-27(32)34/h1-5,7,16-19H,8-15H2,(H,30,33,34)/b2-1+
定義日:2021-10-29
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:(2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-[2-(morpholin-4-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
9W3
9W3
表記:4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
組成式:C28 H30 N8 O2
SMILES:N#Cc1ccc(cc1)Nc1nc(nc(Nc2c(C)cc(C=CC#N)cc2C)n1)OCCCN1CCOCC1
InChi:InChI=1S/C28H30N8O2/c1-20-17-23(5-3-10-29)18-21(2)25(20)32-27-33-26(31-24-8-6-22(19-30)7-9-24)34-28(35-27)38-14-4-11-36-12-15-37-16-13-36/h3,5-9,17-18H,4,11-16H2,1-2H3,(H2,31,32,33,34,35)/b5-3+
定義日:2021-10-29
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino}-6-[3-(morpholin-4-yl)propoxy]-1,3,5-triazin-2-yl)amino]benzonitrile
9WI
9WI
表記:(4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile
組成式:C22 H17 N7
SMILES:N#Cc1ccc(cc1)Nc1nccc(n1)Nc1c(C)n2cc(cc2cc1C)C#N
InChi:InChI=1S/C22H17N7/c1-14-9-19-10-17(12-24)13-29(19)15(2)21(14)27-20-7-8-25-22(28-20)26-18-5-3-16(11-23)4-6-18/h3-10,13H,1-2H3,(H2,25,26,27,28)
定義日:2021-10-29
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:(4R)-6-{[2-(4-cyanoanilino)pyrimidin-4-yl]amino}-5,7-dimethylindolizine-2-carbonitrile
6ZI
6ZI
表記:3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide
組成式:C24 H21 F N2 O2
SMILES:O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1ccc(nc1)C1CC1
InChi:InChI=1S/C24H21FN2O2/c25-20-8-10-21(11-9-20)27-23(28)24(14-29-15-24)19-6-3-16(4-7-19)18-5-12-22(26-13-18)17-1-2-17/h3-13,17H,1-2,14-15H2,(H,27,28)
定義日:2021-08-10
最終更新日:2022-03-11
公開日:2022-03-16
識別子（ID）:3-[4-(6-cyclopropylpyridin-3-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide

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件を2024-07-24に公開中

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