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HG8
HG8
表記:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
組成式:C29 H38 N6 O2 S
SMILES:CCOc1cc(ccc1Nc2ncc3N(C)C(=O)[CH](CC)N(Cc4scc(C)c4)c3n2)C5CCN(C)CC5
InChi:InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1
定義日:2018-12-05
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:(7~{R})-2-[[2-ethoxy-4-(1-methylpiperidin-4-yl)phenyl]amino]-7-ethyl-5-methyl-8-[(4-methylthiophen-2-yl)methyl]-7~{H}-pteridin-6-one
DGP
DGP
表記:2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
組成式:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
定義日:1999-07-08
最終更新日:2019-03-01
識別子（ID）:2'-deoxy-5'-guanylic acid
AYO
AYO
表記:(4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid
組成式:C26 H29 Cl2 N3 O5
SMILES:C(=O)(CC(c2c(c(c1noc(CC(C)(C)C)c1)on2)C3CC3)CCC(O)=O)Nc4ccc(cc4Cl)Cl
InChi:InChI=1S/C26H29Cl2N3O5/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34)/t15-/m0/s1
定義日:2018-12-07
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:(4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,4-dichlorophenyl)amino]-6-oxohexanoic acid
QCY
QCY
表記:2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
組成式:C26 H22 N2 O S2
SMILES:c45sc(C=Cc3cc(C=[C@H]c2sc1ccccc1[n+]2C)ccc3O)[n+](c4cccc5)C
InChi:InChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1
定義日:2018-10-19
最終更新日:2019-03-01
公開日:2019-03-06
識別子（ID）:2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
AVT
AVT
表記:2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
組成式:C21 H16 F N3 O4
SMILES:COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C
InChi:InChI=1S/C21H16FN3O4/c1-11-23-20-18(21(28)25(11)10-17(26)27)15-9-13(22)5-8-16(15)24-19(20)12-3-6-14(29-2)7-4-12/h3-9H,10H2,1-2H3,(H,26,27)
定義日:2017-08-24
最終更新日:2019-02-27
公開日:2018-05-09
識別子（ID）:2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid
XAF
XAF
表記:2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol
組成式:C23 H20 F N3 O3 S
SMILES:Cc1cccc(n1)c2n[nH]cc2c3ccc(F)c(c3)c4ccc(cc4)[S](=O)(=O)CCO
InChi:InChI=1S/C23H20FN3O3S/c1-15-3-2-4-22(26-15)23-20(14-25-27-23)17-7-10-21(24)19(13-17)16-5-8-18(9-6-16)31(29,30)12-11-28/h2-10,13-14,28H,11-12H2,1H3,(H,25,27)
定義日:2019-01-11
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[2-fluoranyl-5-[3-(6-methylpyridin-2-yl)-1~{H}-pyrazol-4-yl]phenyl]phenyl]sulfonylethanol
HVH
HVH
表記:~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
組成式:C25 H34 N6 O
SMILES:CN1CCc2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C5CCC5)n3)ccc2C1
InChi:InChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30)
定義日:2018-12-20
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:~{N}-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
G4Z
G4Z
表記:(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol
組成式:C13 H20 Cl N O2 S
SMILES:CN(CCS)[CH](O)C(C)(C)Oc1ccc(Cl)cc1
InChi:InChI=1S/C13H20ClNO2S/c1-13(2,12(16)15(3)8-9-18)17-11-6-4-10(14)5-7-11/h4-7,12,16,18H,8-9H2,1-3H3/t12-/m1/s1
定義日:2018-08-28
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:(1~{R})-2-(4-chloranylphenoxy)-2-methyl-1-[methyl(2-sulfanylethyl)amino]propan-1-ol
G8Q
G8Q
表記:(1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol
組成式:C16 H28 N2 O3 S
SMILES:CN([CH](O)OC(C)(C)C)[CH]([CH](O)NCCS)c1ccccc1
InChi:InChI=1S/C16H28N2O3S/c1-16(2,3)21-15(20)18(4)13(14(19)17-10-11-22)12-8-6-5-7-9-12/h5-9,13-15,17,19-20,22H,10-11H2,1-4H3/t13-,14+,15+/m0/s1
定義日:2018-09-06
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:(1~{R},2~{S})-2-[methyl-[(~{R})-(2-methylpropan-2-yl)oxy-oxidanyl-methyl]amino]-2-phenyl-1-(2-sulfanylethylamino)ethanol
G8T
G8T
表記:(1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol
組成式:C17 H21 N O S
SMILES:CC([CH](O)NCCS)(c1ccccc1)c2ccccc2
InChi:InChI=1S/C17H21NOS/c1-17(16(19)18-12-13-20,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18-20H,12-13H2,1H3/t16-/m0/s1
定義日:2018-09-06
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:(1~{S})-2,2-diphenyl-1-(2-sulfanylethylamino)propan-1-ol
G92
G92
表記:[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
組成式:C23 H22 F3 N3 O4
SMILES:COc1cc2ncnc(C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4)c2cc1OC
InChi:InChI=1S/C23H22F3N3O4/c1-31-19-11-17-18(12-20(19)32-2)27-13-28-21(17)14-7-9-29(10-8-14)22(30)15-3-5-16(6-4-15)33-23(24,25)26/h3-6,11-14H,7-10H2,1-2H3
定義日:2018-09-07
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethyloxy)phenyl]methanone
G9E
G9E
表記:[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
組成式:C22 H21 F3 N4 O3
SMILES:COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N
InChi:InChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3
定義日:2018-09-07
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
9M6
9M6
表記:2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
組成式:C27 H29 N O3 S
SMILES:OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
InChi:InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m0/s1
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[4-cyclopentyl-3-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
9MC
9MC
表記:2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
組成式:C27 H29 N O3 S
SMILES:OCC[S](=O)(=O)c1ccc(cc1)c2ccc(C3CCCC3)c(c2)[CH]4C[CH]4c5ccccn5
InChi:InChI=1S/C27H29NO3S/c29-15-16-32(30,31)22-11-8-19(9-12-22)21-10-13-23(20-5-1-2-6-20)24(17-21)25-18-26(25)27-7-3-4-14-28-27/h3-4,7-14,17,20,25-26,29H,1-2,5-6,15-16,18H2/t25-,26-/m1/s1
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[4-cyclopentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
9ML
9ML
表記:2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
組成式:C27 H31 N O3 S
SMILES:CCCCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
InChi:InChI=1S/C27H31NO3S/c1-2-3-4-7-21-9-10-22(20-11-13-23(14-12-20)32(30,31)17-16-29)18-24(21)25-19-26(25)27-8-5-6-15-28-27/h5-6,8-15,18,25-26,29H,2-4,7,16-17,19H2,1H3/t25-,26-/m1/s1
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[4-pentyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
9N0
9N0
表記:2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
組成式:C26 H29 N O3 S
SMILES:CC(C)(C)c1cc(cc(c1)c2ccc(cc2)[S](=O)(=O)CCO)[CH]3C[CH]3c4ccccn4
InChi:InChI=1S/C26H29NO3S/c1-26(2,3)21-15-19(18-7-9-22(10-8-18)31(29,30)13-12-28)14-20(16-21)23-17-24(23)25-6-4-5-11-27-25/h4-11,14-16,23-24,28H,12-13,17H2,1-3H3/t23-,24-/m0/s1
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[3-~{tert}-butyl-5-[(1~{R},2~{S})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
9N3
9N3
表記:2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol
組成式:C25 H29 N O3 S
SMILES:CC(C)(C)c1cc(CCc2ccccn2)cc(c1)c3ccc(cc3)[S](=O)(=O)CCO
InChi:InChI=1S/C25H29NO3S/c1-25(2,3)22-17-19(7-10-23-6-4-5-13-26-23)16-21(18-22)20-8-11-24(12-9-20)30(28,29)15-14-27/h4-6,8-9,11-13,16-18,27H,7,10,14-15H2,1-3H3
定義日:2018-06-03
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[3-~{tert}-butyl-5-(2-pyridin-2-ylethyl)phenyl]phenyl]sulfonylethanol
B8X
B8X
表記:2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
組成式:C25 H27 N O3 S
SMILES:CCCc1ccc(cc1[CH]2C[CH]2c3ccccn3)c4ccc(cc4)[S](=O)(=O)CCO
InChi:InChI=1S/C25H27NO3S/c1-2-5-19-7-8-20(18-9-11-21(12-10-18)30(28,29)15-14-27)16-22(19)23-17-24(23)25-6-3-4-13-26-25/h3-4,6-13,16,23-24,27H,2,5,14-15,17H2,1H3/t23-,24-/m1/s1
定義日:2019-01-24
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-[4-[4-propyl-3-[(1~{S},2~{R})-2-pyridin-2-ylcyclopropyl]phenyl]phenyl]sulfonylethanol
A50
A50
表記:2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
組成式:C26 H31 N O3 S
SMILES:c3c(S(CCO)(=O)=O)ccc(c2cc(CCc1ccccn1)c(cc2)CCCCC)c3
InChi:InChI=1S/C26H31NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-10,12-13,15-17,20,28H,2-4,7,11,14,18-19H2,1H3
定義日:2018-09-21
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-({4'-pentyl-3'-[2-(pyridin-2-yl)ethyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
A59
A59
表記:2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
組成式:C26 H29 N O3 S
SMILES:c3c(S(CCO)(=O)=O)ccc(c2cc([C@H]=Cc1ccccn1)c(cc2)CCCCC)c3
InChi:InChI=1S/C26H29NO3S/c1-2-3-4-7-21-9-10-23(20-24(21)11-14-25-8-5-6-17-27-25)22-12-15-26(16-13-22)31(29,30)19-18-28/h5-6,8-17,20,28H,2-4,7,18-19H2,1H3/b14-11-
定義日:2018-09-21
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-({4'-pentyl-3'-[(Z)-2-(pyridin-2-yl)ethenyl][1,1'-biphenyl]-4-yl}sulfonyl)ethan-1-ol
J4Q
J4Q
表記:4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole
組成式:C8 H9 N3 O2 S2
SMILES:C[S](=O)(=O)c1nccn1Cc2cscn2
InChi:InChI=1S/C8H9N3O2S2/c1-15(12,13)8-9-2-3-11(8)4-7-5-14-6-10-7/h2-3,5-6H,4H2,1H3
定義日:2019-01-24
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole
F7Q
F7Q
表記:(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic acid
組成式:C9 H11 N O5
SMILES:N[CH](CC1(OO)C=CC(=O)C=C1)C(O)=O
InChi:InChI=1S/C9H11NO5/c10-7(8(12)13)5-9(15-14)3-1-6(11)2-4-9/h1-4,7,14H,5,10H2,(H,12,13)/t7-/m0/s1
定義日:2018-06-07
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:(2~{S})-2-azanyl-3-[1-(dioxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-yl]propanoic acid
GE8
GE8
表記:2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide
組成式:C13 H18 Cl N O2 S
SMILES:CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS
InChi:InChI=1S/C13H18ClNO2S/c1-13(2,12(16)15-8-3-9-18)17-11-6-4-10(14)5-7-11/h4-7,18H,3,8-9H2,1-2H3,(H,15,16)
定義日:2018-09-13
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)propanamide
GEH
GEH
表記:2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
組成式:C12 H16 Cl N O2 S
SMILES:CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCS
InChi:InChI=1S/C12H16ClNO2S/c1-12(2,11(15)14-7-8-17)16-10-5-3-9(13)4-6-10/h3-6,17H,7-8H2,1-2H3,(H,14,15)
定義日:2018-09-13
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
GF8
GF8
表記:2-(3,4-dichlorophenyl)-~{N}-(2-sulfanylethyl)ethanamide
組成式:C10 H11 Cl2 N O S
SMILES:SCCNC(=O)Cc1ccc(Cl)c(Cl)c1
InChi:InChI=1S/C10H11Cl2NOS/c11-8-2-1-7(5-9(8)12)6-10(14)13-3-4-15/h1-2,5,15H,3-4,6H2,(H,13,14)
定義日:2018-09-14
最終更新日:2019-02-22
公開日:2019-02-27
識別子（ID）:2-(3,4-dichlorophenyl)-~{N}-(2-sulfanylethyl)ethanamide

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