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DZ7
DZ7
表記:(2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one
組成式:C24 H27 N O3
SMILES:COc1cc2CC(=CC3CCN(CC3)Cc4ccccc4)C(=O)c2cc1OC
InChi:InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+
定義日:2017-02-28
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one
EX4
EX4
表記:(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
組成式:C29 H33 F4 N7 O
SMILES:c2c(c1ccc(F)c(c1)C(F)(F)F)nc(n2CCN3CCCC3)C4CCN(CC4)c6ncnc5NC(=O)CC(C)c56
InChi:InChI=1S/C29H33F4N7O/c1-18-14-24(41)37-26-25(18)28(35-17-34-26)39-10-6-19(7-11-39)27-36-23(16-40(27)13-12-38-8-2-3-9-38)20-4-5-22(30)21(15-20)29(31,32)33/h4-5,15-19H,2-3,6-14H2,1H3,(H,34,35,37,41)/t18-/m1/s1
定義日:2018-02-08
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(5R)-4-(4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-5-methyl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one
F5V
F5V
表記:N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
組成式:C21 H20 N4 O3 S
SMILES:Cn1cc(cn1)c3cc2C(=CN(C(c2cc3)=O)C)c4cc(ccc4)NS(=O)(C)=O
InChi:InChI=1S/C21H20N4O3S/c1-24-13-20(15-5-4-6-17(9-15)23-29(3,27)28)19-10-14(7-8-18(19)21(24)26)16-11-22-25(2)12-16/h4-13,23H,1-3H3
定義日:2018-03-01
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:N-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
F5Y
F5Y
表記:4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
組成式:C23 H23 N3 O4 S
SMILES:CCS(=O)(=O)c1cc(c(cc1)OC)C2=CN(C)C(=O)c3c2cc(cc3)c4cn(nc4)C
InChi:InChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
定義日:2018-03-01
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
80F
80F
表記:(2R)-3-[[(4S)-3-aminocarbonyl-1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4H-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid
組成式:C24 H34 N8 O16 P2 S
SMILES:N[CH](CS[CH]1C=CN(C=C1C(N)=O)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)C(O)=O
InChi:InChI=1S/C24H34N8O16P2S/c25-10(24(38)39)6-51-13-1-2-31(3-9(13)20(27)37)22-17(35)15(33)11(46-22)4-44-49(40,41)48-50(42,43)45-5-12-16(34)18(36)23(47-12)32-8-30-14-19(26)28-7-29-21(14)32/h1-3,7-8,10-13,15-18,22-23,33-36H,4-6,25H2,(H2,27,37)(H,38,39)(H,40,41)(H,42,43)(H2,26,28,29)/t10-,11+,12+,13-,15+,16+,17+,18+,22+,23+/m0/s1
定義日:2017-03-07
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2~{R})-3-[[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]sulfanyl]-2-azanyl-propanoic acid
QQH
QQH
表記:[(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
組成式:C19 H23 N2 O3 S
SMILES:C[NH+](C)C1=C2SC[CH](N2C(=O)C=C1Cc3cccc(C)c3C)C(O)=O
InChi:InChI=1S/C19H22N2O3S/c1-11-6-5-7-13(12(11)2)8-14-9-16(22)21-15(19(23)24)10-25-18(21)17(14)20(3)4/h5-7,9,15H,8,10H2,1-4H3,(H,23,24)/p+1/t15-/m0/s1
定義日:2017-11-08
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:[(3~{R})-3-carboxy-7-[(2,3-dimethylphenyl)methyl]-5-oxidanylidene-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-8-yl]-dimethyl-azanium
8W9
8W9
表記:5-(aminomethyl)-1,3-dimethyl-benzimidazol-2-one
組成式:C10 H13 N3 O
SMILES:CN1C(=O)N(C)c2cc(CN)ccc12
InChi:InChI=1S/C10H13N3O/c1-12-8-4-3-7(6-11)5-9(8)13(2)10(12)14/h3-5H,6,11H2,1-2H3
定義日:2017-10-13
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:5-(aminomethyl)-1,3-dimethyl-benzimidazol-2-one
9C2
9C2
表記:[(2~{R},3~{R},4~{S})-5-diazanyl-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate
組成式:C5 H13 N2 O8 P
SMILES:NNC(=O)[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O
InChi:InChI=1S/C5H13N2O8P/c6-7-5(11)4(10)3(9)2(8)1-15-16(12,13)14/h2-4,8-10H,1,6H2,(H,7,11)(H2,12,13,14)/t2-,3-,4+/m1/s1
定義日:2017-05-05
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:[(2~{R},3~{R},4~{S})-5-diazanyl-2,3,4-tris(oxidanyl)-5-oxidanylidene-pentyl] dihydrogen phosphate
9C5
9C5
表記:2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
組成式:C17 H17 N3 O2
SMILES:CN(CCO)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:InChI=1S/C17H17N3O2/c1-20(10-11-21)13-8-6-12(7-9-13)16-18-15-5-3-2-4-14(15)17(22)19-16/h2-9,21H,10-11H2,1H3,(H,18,19,22)
定義日:2017-05-05
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
9CE
9CE
表記:2-(2-aminophenyl)-3~{H}-quinazolin-4-one
組成式:C14 H11 N3 O
SMILES:Nc1ccccc1C2=Nc3ccccc3C(=O)N2
InChi:InChI=1S/C14H11N3O/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)
定義日:2017-05-05
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:2-(2-aminophenyl)-3~{H}-quinazolin-4-one
9P8
9P8
表記:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
組成式:C27 H40 N4 O16
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccn5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C27H40N4O16/c32-6-13-16(35)19(38)20(39)26(44-13)47-24-18(37)15(8-34)45-27(22(24)41)46-23-17(36)14(7-33)43-25(21(23)40)31-5-12(29-30-31)10-42-9-11-3-1-2-4-28-11/h1-5,13-27,32-41H,6-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+/m1/s1
定義日:2017-06-20
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
9PB
9PB
表記:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
組成式:C32 H43 N3 O16
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc6ccccc6c5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C32H43N3O16/c36-9-18-21(39)24(42)25(43)31(48-18)51-29-23(41)20(11-38)49-32(27(29)45)50-28-22(40)19(10-37)47-30(26(28)44)35-8-17(33-34-35)13-46-12-14-5-6-15-3-1-2-4-16(15)7-14/h1-8,18-32,36-45H,9-13H2/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1
定義日:2017-06-20
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-(naphthalen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
9PH
9PH
表記:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
組成式:C28 H41 N3 O16
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C28H41N3O16/c32-7-14-17(35)20(38)21(39)27(44-14)47-25-19(37)16(9-34)45-28(23(25)41)46-24-18(36)15(8-33)43-26(22(24)40)31-6-13(29-30-31)11-42-10-12-4-2-1-3-5-12/h1-6,14-28,32-41H,7-11H2/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1
定義日:2017-06-20
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(phenylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
9PK
9PK
表記:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
組成式:C26 H39 N3 O16 S
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5sccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C26H39N3O16S/c30-5-12-15(33)18(36)19(37)25(42-12)45-23-17(35)14(7-32)43-26(21(23)39)44-22-16(34)13(6-31)41-24(20(22)38)29-4-10(27-28-29)8-40-9-11-2-1-3-46-11/h1-4,12-26,30-39H,5-9H2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+,23+,24-,25+,26+/m1/s1
定義日:2017-06-20
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
9PN
9PN
表記:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
組成式:C28 H43 N4 O15
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5ccccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C28H43N4O15/c33-10-14-17(36)20(39)21(40)27(44-14)47-25-19(38)16(12-35)45-28(23(25)42)46-24-18(37)15(11-34)43-26(22(24)41)32-9-13(29-30-32)5-4-8-31-6-2-1-3-7-31/h1-3,6-7,9,14-28,33-42H,4-5,8,10-12H2/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1
定義日:2017-06-20
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-pyridin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
9PT
9PT
表記:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
組成式:C32 H45 N4 O15
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(CCC[n+]5cccc6ccccc56)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C32H45N4O15/c37-12-18-21(40)24(43)25(44)31(48-18)51-29-23(42)20(14-39)49-32(27(29)46)50-28-22(41)19(13-38)47-30(26(28)45)36-11-16(33-34-36)7-4-10-35-9-3-6-15-5-1-2-8-17(15)35/h1-3,5-6,8-9,11,18-32,37-46H,4,7,10,12-14H2/q+1/t18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31+,32+/m1/s1
定義日:2017-06-21
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(3-quinolin-1-ium-1-ylpropyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol
9PW
9PW
表記:[4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium
組成式:C28 H41 N4 O18
SMILES:OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccc(cc5)[N+](O)=O)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C28H41N4O18/c33-6-14-17(36)20(39)21(40)27(47-14)50-25-19(38)16(8-35)48-28(23(25)42)49-24-18(37)15(7-34)46-26(22(24)41)31-5-12(29-30-31)10-45-9-11-1-3-13(4-2-11)32(43)44/h1-5,14-28,33-42H,6-10H2,(H,43,44)/q+1/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27+,28+/m1/s1
定義日:2017-06-21
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:[4-[[1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]phenyl]-oxidanyl-oxidanylidene-azanium
9Q5
9Q5
表記:5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
組成式:C30 H30 F3 N3 O11 S
SMILES:OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cccc(F)c4)[CH](O)[CH](OCC5=Cc6c(F)c(F)ccc6OC5=O)[CH]1O
InChi:InChI=1S/C30H30F3N3O11S/c31-14-3-1-2-12(6-14)17-8-36(35-34-17)22-23(39)19(9-37)46-29(25(22)41)48-30-26(42)27(24(40)20(10-38)47-30)44-11-13-7-15-18(45-28(13)43)5-4-16(32)21(15)33/h1-8,19-20,22-27,29-30,37-42H,9-11H2/t19-,20-,22+,23+,24+,25-,26-,27+,29+,30+/m1/s1
定義日:2017-06-25
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one
9ZJ
9ZJ
表記:(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
組成式:C15 H13 Cl F3 N O
SMILES:C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F
InChi:InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1
定義日:2017-06-29
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
8F0
8F0
表記:(3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
組成式:C22 H27 N3 O
SMILES:C[CH](Nc1ccc2N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccc(C)cc4
InChi:InChI=1S/C22H27N3O/c1-14-5-7-17(8-6-14)15(2)23-18-9-12-20-21(13-18)25(19-10-11-19)16(3)22(26)24(20)4/h5-9,12-13,15-16,19,23H,10-11H2,1-4H3/t15-,16-/m0/s1
定義日:2017-06-23
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(3~{S})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
8F6
8F6
表記:(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one
組成式:C21 H25 N3 O
SMILES:C[CH](Nc1ccc2N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccccc4
InChi:InChI=1S/C21H25N3O/c1-14(16-7-5-4-6-8-16)22-17-9-12-19-20(13-17)24(18-10-11-18)15(2)21(25)23(19)3/h4-9,12-15,18,22H,10-11H2,1-3H3/t14-,15-/m1/s1
定義日:2017-06-23
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{R})-1-phenylethyl]amino]-3~{H}-quinoxalin-2-one
8F9
8F9
表記:(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
組成式:C22 H27 N3 O
SMILES:C[CH](Nc1ccc2N(C)C(=O)[CH](C)N(C3CC3)c2c1)c4ccc(C)cc4
InChi:InChI=1S/C22H27N3O/c1-14-5-7-17(8-6-14)15(2)23-18-9-12-20-21(13-18)25(19-10-11-19)16(3)22(26)24(20)4/h5-9,12-13,15-16,19,23H,10-11H2,1-4H3/t15-,16+/m0/s1
定義日:2017-06-23
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:(3~{R})-4-cyclopropyl-1,3-dimethyl-6-[[(1~{S})-1-(4-methylphenyl)ethyl]amino]-3~{H}-quinoxalin-2-one
8FC
8FC
表記:~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide
組成式:C21 H25 N3 O3 S
SMILES:CN1C(=O)C(C)(C)N(C2CC2)c3cc(N[S](=O)(=O)c4ccc(C)cc4)ccc13
InChi:InChI=1S/C21H25N3O3S/c1-14-5-10-17(11-6-14)28(26,27)22-15-7-12-18-19(13-15)24(16-8-9-16)21(2,3)20(25)23(18)4/h5-7,10-13,16,22H,8-9H2,1-4H3
定義日:2017-06-23
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:~{N}-(4-cyclopropyl-1,3,3-trimethyl-2-oxidanylidene-quinoxalin-6-yl)-4-methyl-benzenesulfonamide
AJQ
AJQ
表記:[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid
組成式:C21 H30 N10 O15 P3 S3
SMILES:C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](S)(=O)O[P](O)(=O)SC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)N=C(N)Nc45)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16
InChi:InChI=1S/C21H29N10O15P3S3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(44-19)3-52-48(40,41)46-49(42,50)45-47(38,39)51-2-6-10(32)12(34)18(43-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,50)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-,49-/m1/s1
定義日:2017-08-21
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acid
AKW
AKW
表記:[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid
組成式:C21 H30 N10 O16 P3 S2
SMILES:C[n+]1cn([CH]2O[CH](CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)SCC3OC(C(O)C3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c6NC(=NC(=O)c16)N
InChi:InChI=1S/C21H29N10O16P3S2/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(45-19)3-52-50(42,43)47-48(38,39)46-49(40,41)51-2-6-10(32)12(34)18(44-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6?,7-,10?,11-,12?,13-,18?,19-/m1/s1
定義日:2017-08-21
最終更新日:2018-04-27
公開日:2018-05-02
識別子（ID）:[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-3~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(3~{R},4~{S})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid

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