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7QM
7QM
表記:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
組成式:C19 H39 N5 O10
SMILES:C3(O)C(OC1C(C(C(CC1N)N)OC2OC(CN)C(C(C2N)O)O)O)OC(CO)C(C3NC)O
InChi:InChI=1S/C19H39N5O10/c1-24-10-11(26)8(4-25)32-19(14(10)29)34-17-6(22)2-5(21)16(15(17)30)33-18-9(23)13(28)12(27)7(3-20)31-18/h5-19,24-30H,2-4,20-23H2,1H3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14+,15-,16+,17-,18+,19+/m0/s1
定義日:2016-11-30
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-3-(methylamino)-alpha-D-glucopyranosyl]oxy}-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
7XP
7XP
表記:(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
組成式:C17 H34 N4 O10
SMILES:C3(C(O)C(N)C(OC2C(C(OC1C(O)C(C(CO1)O)N)C(CC2N)N)O)OC3CO)O
InChi:InChI=1S/C17H34N4O10/c18-4-1-5(19)15(31-17-12(26)8(20)6(23)3-28-17)13(27)14(4)30-16-9(21)11(25)10(24)7(2-22)29-16/h4-17,22-27H,1-3,18-21H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1
定義日:2016-12-12
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xylopyranosyl)oxy]-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
AY4
AY4
表記:2,4-bis(fluoranyl)-6-(1~{H}-pyrazol-3-yl)phenol
組成式:C9 H6 F2 N2 O
SMILES:n2ccc(c1cc(F)cc(c1O)F)n2
InChi:InChI=1S/C9H6F2N2O/c10-5-3-6(8-1-2-12-13-8)9(14)7(11)4-5/h1-4,14H,(H,12,13)
定義日:2017-07-28
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:2,4-difluoro-6-(1H-pyrazol-3-yl)phenol
827
827
表記:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
組成式:C19 H38 N4 O10
SMILES:C1(C(C(O)C(C(CO)O1)O)N)OC2C(N)CC(C(C2O)OC3OCC(O)(C)C(C3O)NC)N
InChi:InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1
定義日:2016-12-15
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside
B4K
B4K
表記:~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide
組成式:C14 H12 N4 O3
SMILES:CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3
InChi:InChI=1S/C14H12N4O3/c1-7(19)15-13-9-3-4-10(16-14(9)18-17-13)8-2-5-11(20)12(21)6-8/h2-6,20-21H,1H3,(H2,15,16,17,18,19)
定義日:2017-09-08
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide
8AY
8AY
表記:3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
組成式:C13 H16 N2 O2 S
SMILES:C(C)(C)c2cc1c(nc(s1)CC(N)C(=O)O)cc2
InChi:InChI=1S/C13H16N2O2S/c1-7(2)8-3-4-10-11(5-8)18-12(15-10)6-9(14)13(16)17/h3-5,7,9H,6,14H2,1-2H3,(H,16,17)/t9-/m0/s1
定義日:2017-01-17
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanine
8B1
8B1
表記:N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
組成式:C31 H47 N5 O4 S
SMILES:O=C(CCN1CCOCC1)NCC(NC(C(NC(CC)=O)Cc3sc2cc(C(C)C)ccc2n3)=O)C4CCCCC4
InChi:InChI=1S/C31H47N5O4S/c1-4-28(37)33-25(19-30-34-24-11-10-23(21(2)3)18-27(24)41-30)31(39)35-26(22-8-6-5-7-9-22)20-32-29(38)12-13-36-14-16-40-17-15-36/h10-11,18,21-22,25-26H,4-9,12-17,19-20H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)/t25-,26+/m0/s1
定義日:2017-01-17
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:N-[(1S)-1-cyclohexyl-2-{[3-(morpholin-4-yl)propanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
8K4
8K4
表記:2-[2-(4-fluorophenyl)-2-adamantyl]-1-(3-methoxyazetidin-1-yl)ethanone
組成式:C22 H28 F N O2
SMILES:c1c(ccc(c1)F)C3(CC(=O)N2CC(C2)OC)C4CC5CC3CC(C4)C5
InChi:InChI=1S/C22H28FNO2/c1-26-20-12-24(13-20)21(25)11-22(16-2-4-19(23)5-3-16)17-7-14-6-15(9-17)10-18(22)8-14/h2-5,14-15,17-18,20H,6-13H2,1H3/t14-,15+,17-,18+,22-
定義日:2017-02-10
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:2-[(1R,2s,3S,5S,7S)-2-(4-fluorophenyl)tricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-methoxyazetidin-1-yl)ethan-1-one
8K7
8K7
表記:1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE
組成式:C22 H28 F N O3
SMILES:c1cc(ccc1C3(CC(N2CC(O)C2)=O)C4CC5CC3CC(C4)(C5)OC)F
InChi:InChI=1S/C22H28FNO3/c1-27-21-8-14-6-16(9-21)22(17(7-14)10-21,15-2-4-18(23)5-3-15)11-20(26)24-12-19(25)13-24/h2-5,14,16-17,19,25H,6-13H2,1H3/t14-,16-,17+,21-,22-
定義日:2017-02-10
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:2-[(1R,2s,3S,5R,7R)-2-(4-fluorophenyl)-5-methoxytricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one
8KA
8KA
表記:2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
組成式:C27 H30 F N O3
SMILES:N1(CC(O)C1)C(=O)CC4(c2ccc(cc2)c3ccc(F)cc3)C6CC5C(C(CC4C5)C6)O
InChi:InChI=1S/C27H30FNO3/c28-23-7-3-17(4-8-23)16-1-5-20(6-2-16)27(13-25(31)29-14-24(30)15-29)21-9-18-10-22(27)12-19(11-21)26(18)32/h1-8,18-19,21-22,24,26,30,32H,9-15H2/t18-,19+,21-,22+,26-,27-/m1/s1
定義日:2017-02-10
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:2-[(1R,2S,3S,5R,6S,7S)-2-(4'-fluoro[1,1'-biphenyl]-4-yl)-6-hydroxytricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one
8KD
8KD
表記:2-(2-BENZYL-6-HYDROXYADAMANTAN-2-YL)-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
組成式:C22 H29 N O3
SMILES:c1ccccc1CC3(CC(=O)N2CC(O)C2)C5CC4C(C(CC3C4)C5)O
InChi:InChI=1S/C22H29NO3/c24-19-12-23(13-19)20(25)11-22(10-14-4-2-1-3-5-14)17-6-15-7-18(22)9-16(8-17)21(15)26/h1-5,15-19,21,24,26H,6-13H2/t15-,16+,17-,18+,21-,22-/m0/s1
定義日:2017-02-10
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:2-[(1R,2R,3S,5R,6R,7S)-2-benzyl-6-hydroxytricyclo[3.3.1.1~3,7~]decan-2-yl]-1-(3-hydroxyazetidin-1-yl)ethan-1-one
8NT
8NT
表記:3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid
組成式:C11 H21 N O4 S3
SMILES:O[S](=O)(=O)CCCNC(=O)CCCC[CH]1CCSS1
InChi:InChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16)/t10-/m0/s1
定義日:2017-02-14
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid
8NW
8NW
表記:5-[(3~{S})-1,2-dithiolan-3-yl]-~{N}-(3-oxidanylpropyl)pentanamide
組成式:C11 H21 N O2 S2
SMILES:OCCCNC(=O)CCCC[CH]1CCSS1
InChi:InChI=1S/C11H21NO2S2/c13-8-3-7-12-11(14)5-2-1-4-10-6-9-15-16-10/h10,13H,1-9H2,(H,12,14)/t10-/m0/s1
定義日:2017-02-14
最終更新日:2017-10-27
公開日:2017-11-01
識別子（ID）:5-[(3~{S})-1,2-dithiolan-3-yl]-~{N}-(3-oxidanylpropyl)pentanamide
YP6
YP6
表記:2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
組成式:C16 H12 F N3 O2 S
SMILES:Fc1cccc(OCC(=O)Nc2scc(n2)c3ccccn3)c1
InChi:InChI=1S/C16H12FN3O2S/c17-11-4-3-5-12(8-11)22-9-15(21)20-16-19-14(10-23-16)13-6-1-2-7-18-13/h1-8,10H,9H2,(H,19,20,21)
定義日:2017-01-27
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide
UDY
UDY
表記:6-fluoranyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
組成式:C15 H9 F N4 S2
SMILES:Fc1ccc2nc(Nc3scc(n3)c4ccccn4)sc2c1
InChi:InChI=1S/C15H9FN4S2/c16-9-4-5-11-13(7-9)22-15(18-11)20-14-19-12(8-21-14)10-3-1-2-6-17-10/h1-8H,(H,18,19,20)
定義日:2017-01-27
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:6-fluoranyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
ZQC
ZQC
表記:4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
組成式:C16 H13 N3 O S2
SMILES:CSc1ccc(cc1)C(=O)Nc2scc(n2)c3ccccn3
InChi:InChI=1S/C16H13N3OS2/c1-21-12-7-5-11(6-8-12)15(20)19-16-18-14(10-22-16)13-4-2-3-9-17-13/h2-10H,1H3,(H,18,19,20)
定義日:2017-01-28
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
9UB
9UB
表記:[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]methyl-[oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-phosphinic acid
組成式:C29 H51 N O11 P2
SMILES:CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O
InChi:InChI=1S/C29H51NO11P2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-39-43(37,38)41-42(35,36)19-26-27(30-24(6)32)29(34)28(33)25(18-31)40-26/h10,12,14,16,25-29,31,33-34H,7-9,11,13,15,17-19H2,1-6H3,(H,30,32)(H,35,36)(H,37,38)/b21-12-,22-14-,23-16-/t25-,26-,27+,28-,29-/m1/s1
定義日:2017-07-13
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]methyl-[oxidanyl-[(2~{Z},6~{Z},10~{Z})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]oxy-phosphinic acid
9WS
9WS
表記:N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
組成式:C14 H10 Cl N3 O
SMILES:c1(cnn2c1cccc2)C(Nc3c(Cl)cccc3)=O
InChi:InChI=1S/C14H10ClN3O/c15-11-5-1-2-6-12(11)17-14(19)10-9-16-18-8-4-3-7-13(10)18/h1-9H,(H,17,19)
定義日:2017-06-20
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
9XA
9XA
表記:4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
組成式:C23 H31 Cl N6 O3 S
SMILES:c14n(cc(c(c1)OCCN2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc(c3)Cl)cn4
InChi:InChI=1S/C23H31ClN6O3S/c1-23(2,3)34(31,32)19-15-30-17(16-11-20(24)27-21(25)12-16)14-26-22(30)13-18(19)33-10-9-29-7-5-28(4)6-8-29/h11-15H,5-10H2,1-4H3,(H2,25,27)
定義日:2017-06-21
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
A0Q
A0Q
表記:5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide
組成式:C24 H26 N4 O2
SMILES:CN1CCN(CC1)c2ccc(OCc3ccccc3)c(c2)C(=O)Nc4cccnc4
InChi:InChI=1S/C24H26N4O2/c1-27-12-14-28(15-13-27)21-9-10-23(30-18-19-6-3-2-4-7-19)22(16-21)24(29)26-20-8-5-11-25-17-20/h2-11,16-17H,12-15,18H2,1H3,(H,26,29)
定義日:2017-08-09
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide
A0T
A0T
表記:[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone
組成式:C19 H21 F4 N5 O3
SMILES:CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)ncc1C(F)(F)F
InChi:InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
定義日:2017-08-09
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone
A1K
A1K
表記:[4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone
組成式:C19 H21 Cl N6 O3
SMILES:CNc1nc(Nc2ccc(cc2OC)C(=O)N3CCOCC3)nc4[nH]cc(Cl)c14
InChi:InChI=1S/C19H21ClN6O3/c1-21-16-15-12(20)10-22-17(15)25-19(24-16)23-13-4-3-11(9-14(13)28-2)18(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24,25)
定義日:2017-08-09
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:[4-[[5-chloranyl-4-(methylamino)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-phenyl]-morpholin-4-yl-methanone
A1N
A1N
表記:(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine
組成式:C21 H25 N5 O2
SMILES:C[CH]1CN(C[CH](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
InChi:InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+
定義日:2017-08-09
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine
A3E
A3E
表記:5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
組成式:C21 H26 N6 O
SMILES:CC(C)n1cc(nn1)c2cc(cnc2N)c3ccc(CN4CCOCC4)cc3
InChi:InChI=1S/C21H26N6O/c1-15(2)27-14-20(24-25-27)19-11-18(12-23-21(19)22)17-5-3-16(4-6-17)13-26-7-9-28-10-8-26/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H2,22,23)
定義日:2017-08-10
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:5-[4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yl-1,2,3-triazol-4-yl)pyridin-2-amine
A3H
A3H
表記:4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
組成式:C19 H16 N6
SMILES:Cn1ccc(Nc2cc(c3cccc(C)c3)c4c([nH]cc4C#N)n2)n1
InChi:InChI=1S/C19H16N6/c1-12-4-3-5-13(8-12)15-9-17(22-16-6-7-25(2)24-16)23-19-18(15)14(10-20)11-21-19/h3-9,11H,1-2H3,(H2,21,22,23,24)
定義日:2017-08-10
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:4-(3-methylphenyl)-6-[(1-methylpyrazol-3-yl)amino]-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile

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件を2024-08-21に公開中

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