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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
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
WCU
WCU
表記:~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
組成式:C13 H12 N2 O2
SMILES:Nc1ccccc1Nc2ccc3OCOc3c2
InChi:InChI=1S/C13H12N2O2/c14-10-3-1-2-4-11(10)15-9-5-6-12-13(7-9)17-8-16-12/h1-7,15H,8,14H2
定義日:2017-01-30
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
9TY
9TY
表記:cyclopropane-1,1-dicarboxylic acid
組成式:C5 H6 O4
SMILES:C(=O)(O)C1(C(O)=O)CC1
InChi:InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
定義日:2017-06-08
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:cyclopropane-1,1-dicarboxylic acid
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
A3K
A3K
表記:6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
組成式:C15 H12 N4
SMILES:Cc1cccc(c1)c2cc(N)nc3[nH]cc(C#N)c23
InChi:InChI=1S/C15H12N4/c1-9-3-2-4-10(5-9)12-6-13(17)19-15-14(12)11(7-16)8-18-15/h2-6,8H,1H3,(H3,17,18,19)
定義日:2017-08-10
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:6-azanyl-4-(3-methylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
A3Q
A3Q
表記:4-(3-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
組成式:C14 H9 N3 O
SMILES:Oc1cccc(c1)c2ccnc3[nH]cc(C#N)c23
InChi:InChI=1S/C14H9N3O/c15-7-10-8-17-14-13(10)12(4-5-16-14)9-2-1-3-11(18)6-9/h1-6,8,18H,(H,16,17)
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-hydroxyphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carbonitrile
C7Y
C7Y
表記:N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
組成式:C19 H20 N8
SMILES:c1(nc2c(cc1)ncc2)C(C)Nc3nccc(n3)Nc5cc(C4CC4)nn5
InChi:InChI=1S/C19H20N8/c1-11(13-4-5-14-15(23-13)6-8-20-14)22-19-21-9-7-17(25-19)24-18-10-16(26-27-18)12-2-3-12/h4-12,20H,2-3H2,1H3,(H3,21,22,24,25,26,27)/t11-/m0/s1
定義日:2017-09-18
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-[(1S)-1-(1H-pyrrolo[3,2-b]pyridin-5-yl)ethyl]pyrimidine-2,4-diamine
HYV
HYV
表記:[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
組成式:C24 H29 N5 O S
SMILES:O=C(C1CCN(CC1)c2sc(nn2)n3cccc3)N4CCC(CC4)Cc5ccccc5
InChi:InChI=1S/C24H29N5OS/c30-22(27-14-8-20(9-15-27)18-19-6-2-1-3-7-19)21-10-16-29(17-11-21)24-26-25-23(31-24)28-12-4-5-13-28/h1-7,12-13,20-21H,8-11,14-18H2
定義日:2017-01-27
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:[4-(phenylmethyl)piperidin-1-yl]-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]methanone
8WB
8WB
表記:2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
組成式:C17 H18 O5
SMILES:COC1=CC=C(C=CC1=O)c2ccc(OC)c(OC)c2OC
InChi:InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3
定義日:2017-03-16
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
8WE
8WE
表記:(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
組成式:C29 H45 N O6
SMILES:CC=CC=CC(=O)N[CH](O)[CH]1CC(=C[CH]2C[CH](C)C[CH](CCCC(=O)C[CH](C)CCCC(=O)O1)O2)C
InChi:InChI=1S/C29H45NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-7,13,18,20-21,24-26,29,34H,8-12,14-17,19H2,1-4H3,(H,30,32)/b6-5+,13-7-,22-18+/t20-,21-,24+,25+,26+,29+/m1/s1
定義日:2017-03-16
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:(2~{Z},4~{E})-~{N}-[(~{S})-oxidanyl-[(1~{S},2~{E},5~{S},11~{R},17~{S},19~{R})-3,11,19-trimethyl-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicos-2-en-5-yl]methyl]hexa-2,4-dienamide
92V
92V
表記:1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
組成式:C15 H16 F3 N3 O2 S
SMILES:c1c(ccc(c1)n2c(c(cn2)C(NCCCS)=O)C(F)(F)F)OC
InChi:InChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22)
定義日:2017-03-30
最終更新日:2017-10-20
公開日:2017-10-25
識別子（ID）:1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide

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件を2024-08-21に公開中

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