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WCV
WCV
表記:cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
組成式:C20 H21 N5 O
SMILES:c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O
InChi:InChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24)
定義日:2020-10-14
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
EBO
EBO
表記:(2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid
組成式:C16 H24 N3 O8 P S
SMILES:Cc1ncc(C[P](O)(O)=O)c(C=N[CH](CCSCC[CH](N)C(O)=O)C(O)=O)c1O
InChi:InChI=1S/C16H24N3O8PS/c1-9-14(20)11(10(6-18-9)8-28(25,26)27)7-19-13(16(23)24)3-5-29-4-2-12(17)15(21)22/h6-7,12-13,20H,2-5,8,17H2,1H3,(H,21,22)(H,23,24)(H2,25,26,27)/b19-7+/t12-,13-/m0/s1
定義日:2019-12-06
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:(2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid
EC0
EC0
表記:7-chloranyl-5-nitro-quinolin-8-ol
組成式:C9 H5 Cl N2 O3
SMILES:Oc1c(Cl)cc(c2cccnc12)[N+]([O-])=O
InChi:InChI=1S/C9H5ClN2O3/c10-6-4-7(12(14)15)5-2-1-3-11-8(5)9(6)13/h1-4,13H
定義日:2019-12-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:7-chloranyl-5-nitro-quinolin-8-ol
EC3
EC3
表記:1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one
組成式:C14 H13 Cl N2 O2
SMILES:Oc1c(CN2CCCC2=O)cc(Cl)c3cccnc13
InChi:InChI=1S/C14H13ClN2O2/c15-11-7-9(8-17-6-2-4-12(17)18)14(19)13-10(11)3-1-5-16-13/h1,3,5,7,19H,2,4,6,8H2
定義日:2019-12-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one
EC9
EC9
表記:N-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide
組成式:C16 H14 N4 O2
SMILES:CC(=O)Nc1cc(Nc2ccccn2)c3cccc(O)c3n1
InChi:InChI=1S/C16H14N4O2/c1-10(21)18-15-9-12(19-14-7-2-3-8-17-14)11-5-4-6-13(22)16(11)20-15/h2-9,22H,1H3,(H2,17,18,19,20,21)
定義日:2019-12-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:~{N}-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide
ECF
ECF
表記:2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
組成式:C12 H9 F N4 O
SMILES:Nc1cc(n2ccnc2)c3cc(F)cc(O)c3n1
InChi:InChI=1S/C12H9FN4O/c13-7-3-8-9(17-2-1-15-6-17)5-11(14)16-12(8)10(18)4-7/h1-6,18H,(H2,14,16)
定義日:2019-12-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
ECR
ECR
表記:2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
組成式:C12 H9 F N4 O
SMILES:Nc1cc(n2ccnc2)c3c(F)ccc(O)c3n1
InChi:InChI=1S/C12H9FN4O/c13-7-1-2-9(18)12-11(7)8(5-10(14)16-12)17-4-3-15-6-17/h1-6,18H,(H2,14,16)
定義日:2019-12-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
ECU
ECU
表記:2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
組成式:C12 H9 Br N4 O
SMILES:Nc1cc(n2ccnc2)c3ccc(Br)c(O)c3n1
InChi:InChI=1S/C12H9BrN4O/c13-8-2-1-7-9(17-4-3-15-6-17)5-10(14)16-11(7)12(8)18/h1-6,18H,(H2,14,16)
定義日:2019-12-10
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
X4P
X4P
表記:2-chloropyridine-4-carboxamide
組成式:C6 H5 Cl N2 O
SMILES:C(N)(c1cc(Cl)ncc1)=O
InChi:InChI=1S/C6H5ClN2O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)
定義日:2020-11-30
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:2-chloropyridine-4-carboxamide
X4V
X4V
表記:N~4~,N~4~-dimethylpyridine-2,4-diamine
組成式:C7 H11 N3
SMILES:CN(C)c1ccnc(c1)N
InChi:InChI=1S/C7H11N3/c1-10(2)6-3-4-9-7(8)5-6/h3-5H,1-2H3,(H2,8,9)
定義日:2020-11-30
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:N~4~,N~4~-dimethylpyridine-2,4-diamine
X4Y
X4Y
表記:(3S,5R)-3-cyclohexyl-1,2-oxazolidin-5-amine
組成式:C9 H18 N2 O
SMILES:C2C(C1CC(N)ON1)CCCC2
InChi:InChI=1S/C9H18N2O/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h7-9,11H,1-6,10H2/t8-,9+/m0/s1
定義日:2020-11-30
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:(3S,5R)-3-cyclohexyl-1,2-oxazolidin-5-amine
Q1V
Q1V
表記:2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
組成式:C21 H26 N13 O12 P2
SMILES:OP([n+]4c(n(P(O)(OC1COC(C1O)n2c3c(nc2)C(NC(N)=N3)=O)=O)cc4)N)(OC5C(C(OC5)n7c6N=C(N)NC(=O)c6nc7)O)=O
InChi:InChI=1S/C21H25N13O12P2/c22-19-27-13-9(15(37)29-19)25-5-31(13)17-11(35)7(3-43-17)45-47(39,40)33-1-2-34(21(33)24)48(41,42)46-8-4-44-18(12(8)36)32-6-26-10-14(32)28-20(23)30-16(10)38/h1-2,5-8,11-12,17-18,24,35-36H,3-4H2,(H8,22,23,27,28,29,30,37,38,39,40,41,42)/p+1/t7-,8-,11+,12+,17+,18+/m0/s1
定義日:2019-09-06
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:2-amino-3-[(R)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1-[(S)-{[(3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
FGX
FGX
表記:[(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium
組成式:C28 H31 B N5 O9 P S
SMILES:CC(=O)CSc1ccc(cc1)[CH](O)c2ccc3CC[B-]4(O[CH]5[CH](CO[P+](O)(O)O)O[CH]([CH]5O4)n6cnc7c(N)ncnc67)c3c2
InChi:InChI=1S/C28H31BN5O9PS/c1-15(35)12-45-19-6-4-17(5-7-19)23(36)18-3-2-16-8-9-29(20(16)10-18)42-24-21(11-40-44(37,38)39)41-28(25(24)43-29)34-14-33-22-26(30)31-13-32-27(22)34/h2-7,10,13-14,21,23-25,28,36-39H,8-9,11-12H2,1H3,(H2,30,31,32)/t21-,23+,24-,25+,28+,29+/m0/s1
定義日:2020-05-12
最終更新日:2020-12-04
公開日:2020-12-09
識別子（ID）:[(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium
FXU
FXU
表記:(2R)-2-azanyl-4-methylsulfonyl-N-[3-(trifluoromethyloxy)phenyl]butanamide
組成式:C12 H15 F3 N2 O4 S
SMILES:C[S](=O)(=O)CC[CH](N)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C12H15F3N2O4S/c1-22(19,20)6-5-10(16)11(18)17-8-3-2-4-9(7-8)21-12(13,14)15/h2-4,7,10H,5-6,16H2,1H3,(H,17,18)/t10-/m1/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2~{R})-2-azanyl-4-methylsulfonyl-~{N}-[3-(trifluoromethyloxy)phenyl]butanamide
FXX
FXX
表記:(3R)-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
組成式:C11 H11 F3 N2 O4
SMILES:N[CH](CC(O)=O)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C11H11F3N2O4/c12-11(13,14)20-7-3-1-2-6(4-7)16-10(19)8(15)5-9(17)18/h1-4,8H,5,15H2,(H,16,19)(H,17,18)/t8-/m1/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(3~{R})-3-azanyl-4-oxidanylidene-4-[[3-(trifluoromethyloxy)phenyl]amino]butanoic acid
FY6
FY6
表記:(1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
組成式:C14 H17 Cl N2 O
SMILES:C[CH](O)c1nccn1CCCc2ccc(Cl)cc2
InChi:InChI=1S/C14H17ClN2O/c1-11(18)14-16-8-10-17(14)9-2-3-12-4-6-13(15)7-5-12/h4-8,10-11,18H,2-3,9H2,1H3/t11-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(1~{S})-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol
FY9
FY9
表記:(2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
組成式:C26 H32 N2 O5 S
SMILES:C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
InChi:InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2~{R},3~{R})-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one
FYF
FYF
表記:(1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol
組成式:C15 H15 N3 O2
SMILES:C[CH](O)c1nccn1Cc2cc(on2)c3ccccc3
InChi:InChI=1S/C15H15N3O2/c1-11(19)15-16-7-8-18(15)10-13-9-14(20-17-13)12-5-3-2-4-6-12/h2-9,11,19H,10H2,1H3/t11-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(1~{S})-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol
FYL
FYL
表記:2-azanyl-2-[[4-[2-[3-[[2-[(1S)-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
組成式:C21 H24 N4 O5
SMILES:C[CH](O)c1nccn1Cc2cc(on2)C#Cc3ccc(OCC(N)(CO)CO)cc3
InChi:InChI=1S/C21H24N4O5/c1-15(28)20-23-8-9-25(20)11-17-10-19(30-24-17)7-4-16-2-5-18(6-3-16)29-14-21(22,12-26)13-27/h2-3,5-6,8-10,15,26-28H,11-14,22H2,1H3/t15-/m0/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-azanyl-2-[[4-[2-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
FYR
FYR
表記:2-oxidanyl-4-phenyl-benzoic acid
組成式:C13 H10 O3
SMILES:OC(=O)c1ccc(cc1O)c2ccccc2
InChi:InChI=1S/C13H10O3/c14-12-8-10(6-7-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H,(H,15,16)
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-oxidanyl-4-phenyl-benzoic acid
FZ0
FZ0
表記:2-azanyl-N-[3-(trifluoromethyloxy)phenyl]ethanamide
組成式:C9 H9 F3 N2 O2
SMILES:NCC(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C9H9F3N2O2/c10-9(11,12)16-7-3-1-2-6(4-7)14-8(15)5-13/h1-4H,5,13H2,(H,14,15)
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-azanyl-~{N}-[3-(trifluoromethyloxy)phenyl]ethanamide
FZ3
FZ3
表記:1-[3-(4-chlorophenyl)propyl]imidazole
組成式:C12 H13 Cl N2
SMILES:Clc1ccc(CCCn2ccnc2)cc1
InChi:InChI=1S/C12H13ClN2/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15/h3-7,9-10H,1-2,8H2
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:1-[3-(4-chlorophenyl)propyl]imidazole
FZ6
FZ6
表記:(2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide
組成式:C10 H11 F3 N2 O3
SMILES:N[CH](CO)C(=O)Nc1cccc(OC(F)(F)F)c1
InChi:InChI=1S/C10H11F3N2O3/c11-10(12,13)18-7-3-1-2-6(4-7)15-9(17)8(14)5-16/h1-4,8,16H,5,14H2,(H,15,17)/t8-/m1/s1
定義日:2020-07-08
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:(2~{R})-2-azanyl-3-oxidanyl-~{N}-[3-(trifluoromethyloxy)phenyl]propanamide
J1L
J1L
表記:5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine
組成式:C27 H36 N12 O9 S
SMILES:C(O)(C4CC(S(CC1C(O)C(C(O1)n2cnc3c2ncnc3N)O)(=O)=O)CCN4CCNC(C=6C(C)(C)NC=5N=C(NC(C=5N=6)=O)N)=O)=O
InChi:InChI=1S/C27H36N12O9S/c1-27(2)18(34-15-20(37-27)35-26(29)36-22(15)42)23(43)30-4-6-38-5-3-11(7-12(38)25(44)45)49(46,47)8-13-16(40)17(41)24(48-13)39-10-33-14-19(28)31-9-32-21(14)39/h9-13,16-17,24,40-41H,3-8H2,1-2H3,(H,30,43)(H,44,45)(H2,28,31,32)(H4,29,35,36,37,42)/t11-,12-,13-,16-,17-,24-/m1/s1
定義日:2020-10-09
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:5'-{[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]sulfonyl}-5'-deoxyadenosine
GWF
GWF
表記:Tropifexor
組成式:C29 H25 F4 N3 O5 S
SMILES:OC(=O)c1cc(F)c2nc(sc2c1)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7
InChi:InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+
定義日:2020-09-29
最終更新日:2020-11-27
公開日:2020-12-02
識別子（ID）:2-[(1~{R},5~{S})-3-[[5-cyclopropyl-3-[2-(trifluoromethyloxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoranyl-1,3-benzothiazole-6-carboxylic acid

224572

件を2024-09-04に公開中

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