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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
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
H73
H73
表記:5'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
組成式:C27 H36 N12 O7 S
SMILES:C(O)(C4CC(SCC3C(O)C(O)C(n2cnc1c2ncnc1N)O3)CCN4CCNC(=O)C=6C(C)(C)NC5=C(C(=O)NC(=N5)N)N=6)=O
InChi:InChI=1S/C27H36N12O7S/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)47-8-13-16(40)17(41)24(46-13)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'-S-[(2R,4R)-1-{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}-2-carboxypiperidin-4-yl]-5'-thioadenosine
21G
21G
表記:(2S,3S)-3-[[5-fluoranyl-2-(5-fluoranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
組成式:C20 H19 F2 N5 O2
SMILES:O=C(O)C5C1CCC(CC1)C5Nc2nc(ncc2F)c4c3cc(F)cnc3nc4
InChi:InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9-,10+,15-,16-/m0/s1
別名:3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
定義日:2014-03-03
最終更新日:2020-11-26
公開日:2014-07-30
識別子（ID）:(1R,2S,3S,4R)-3-{[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino}bicyclo[2.2.2]octane-2-carboxylic acid
V9J
V9J
表記:3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
組成式:C20 H13 F O3 S
SMILES:c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc(cc4)F
InChi:InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H
定義日:2020-07-21
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
W4M
W4M
表記:(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol
組成式:C23 H27 N5 O3 S
SMILES:c2(cc1c(n(CC(SC)N(O)CO)nn1)cc2)C#Cc4ccc(CN3CCOCC3)cc4
InChi:InChI=1S/C23H27N5O3S/c1-32-23(28(30)17-29)16-27-22-9-8-19(14-21(22)24-25-27)5-2-18-3-6-20(7-4-18)15-26-10-12-31-13-11-26/h3-4,6-9,14,23,29-30H,10-13,15-17H2,1H3/t23-/m0/s1
定義日:2020-09-29
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(hydroxy{(1S)-1-(methylsulfanyl)-2-[5-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)-1H-benzotriazol-1-yl]ethyl}amino)methanol
W4P
W4P
表記:N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
組成式:C23 H22 N6 O3 S
SMILES:c2(cc1c(n(CC(SC)N(O)C=O)nn1)cc2)C#Cc4ccc(Cn3ccnc3CO)cc4
InChi:InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m0/s1
定義日:2020-09-29
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:N-hydroxy-N-[(1S)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
UWM
UWM
表記:trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
組成式:C20 H17 N9
SMILES:n1c(cn4c(c1c2cnn(c2)C3(CC#N)CC(C#N)C3)ccn4)c5cn(nc5)C
InChi:InChI=1S/C20H17N9/c1-27-11-15(9-24-27)17-13-28-18(2-5-23-28)19(26-17)16-10-25-29(12-16)20(3-4-21)6-14(7-20)8-22/h2,5,9-14H,3,6-7H2,1H3/t14-,20-
定義日:2020-06-02
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:trans-3-(cyanomethyl)-3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}cyclobutane-1-carbonitrile
UWP
UWP
表記:[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
組成式:C20 H18 F3 N9
SMILES:n15c(c(nc(c1)c2cnn(C)c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5
InChi:InChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3
定義日:2020-06-02
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:[3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile
W8P
W8P
表記:N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
組成式:C23 H22 N6 O3 S
SMILES:c2(ccc1n(CC(SC)N(O)C=O)nnc1c2)C#Cc4ccc(Cn3ccnc3CO)cc4
InChi:InChI=1S/C23H22N6O3S/c1-33-23(29(32)16-31)14-28-21-9-8-18(12-20(21)25-26-28)5-2-17-3-6-19(7-4-17)13-27-11-10-24-22(27)15-30/h3-4,6-12,16,23,30,32H,13-15H2,1H3/t23-/m1/s1
定義日:2020-09-30
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
Z8I
Z8I
表記:(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
組成式:C30 H29 F9 N2 O5 S
SMILES:C2CN(C(=O)C1N(C(C(C1)F)=O)CC(O)(C)C)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O
InChi:InChI=1S/C30H29F9N2O5S/c1-26(2,44)15-41-22(14-21(32)24(41)42)25(43)40-12-11-27(47(45,46)19-7-5-18(31)6-8-19)20-9-4-17(13-16(20)3-10-23(27)40)28(33,29(34,35)36)30(37,38)39/h4-9,13,21-23,44H,3,10-12,14-15H2,1-2H3/t21-,22+,23-,27-/m1/s1
定義日:2020-08-31
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
K2R
K2R
表記:3-[3-[9-[(2R,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid
組成式:C19 H21 N4 O9 P
SMILES:O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c2ncnc3c4cccc(CCC(O)=O)c4
InChi:InChI=1S/C19H21N4O9P/c24-13(25)5-4-10-2-1-3-11(6-10)14-15-18(21-8-20-14)23(9-22-15)19-17(27)16(26)12(32-19)7-31-33(28,29)30/h1-3,6,8-9,12,16-17,19,26-27H,4-5,7H2,(H,24,25)(H2,28,29,30)/t12-,16-,17-,19-/m1/s1
定義日:2020-05-25
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:3-[3-[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]phenyl]propanoic acid
WUG
WUG
表記:1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine
組成式:C6 H11 N3
SMILES:Cc1c(CN)nc(n1)C
InChi:InChI=1S/C6H11N3/c1-4-6(3-7)9-5(2)8-4/h3,7H2,1-2H3,(H,8,9)
定義日:2020-11-17
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:1-(2,4-dimethyl-1H-imidazol-5-yl)methanamine
WUJ
WUJ
表記:N-[(furan-2-yl)methyl]urea
組成式:C6 H8 N2 O2
SMILES:NC(NCc1ccco1)=O
InChi:InChI=1S/C6H8N2O2/c7-6(9)8-4-5-2-1-3-10-5/h1-3H,4H2,(H3,7,8,9)
定義日:2020-11-17
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:N-[(furan-2-yl)methyl]urea
WUM
WUM
表記:4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
組成式:C6 H11 N3 S
SMILES:CN(C)Cc1nc(sc1)N
InChi:InChI=1S/C6H11N3S/c1-9(2)3-5-4-10-6(7)8-5/h4H,3H2,1-2H3,(H2,7,8)
定義日:2020-11-17
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:4-[(dimethylamino)methyl]-1,3-thiazol-2-amine
WUS
WUS
表記:(5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine
組成式:C8 H13 N3
SMILES:c12CC(CCc1nc(C)n2)N
InChi:InChI=1S/C8H13N3/c1-5-10-7-3-2-6(9)4-8(7)11-5/h6H,2-4,9H2,1H3,(H,10,11)/t6-/m1/s1
定義日:2020-11-17
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(5R)-2-methyl-4,5,6,7-tetrahydro-1H-benzimidazol-5-amine
WUV
WUV
表記:5'-thiothymidine
組成式:C10 H14 N2 O4 S
SMILES:C(S)C2C(CC(N1C(NC(C(C)=C1)=O)=O)O2)O
InChi:InChI=1S/C10H14N2O4S/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(4-17)16-8/h3,6-8,13,17H,2,4H2,1H3,(H,11,14,15)/t6-,7+,8+/m0/s1
定義日:2020-11-17
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:5'-thiothymidine
WUY
WUY
表記:N-(2-aminoethyl)-N'-phenylurea
組成式:C9 H13 N3 O
SMILES:c1ccc(NC(NCCN)=O)cc1
InChi:InChI=1S/C9H13N3O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
定義日:2020-11-17
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:N-(2-aminoethyl)-N'-phenylurea
V4D
V4D
表記:4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
組成式:C17 H15 N7 O3 S
SMILES:c4c(S(N)(=O)=O)ccc(Nc1nc(N)nc(n1)Oc2cc3c(cc2)ncc3)c4
InChi:InChI=1S/C17H15N7O3S/c18-15-22-16(21-11-1-4-13(5-2-11)28(19,25)26)24-17(23-15)27-12-3-6-14-10(9-12)7-8-20-14/h1-9,20H,(H2,19,25,26)(H3,18,21,22,23,24)
定義日:2020-06-25
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:4-({4-amino-6-[(1H-indol-5-yl)oxy]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonamide
WGA
WGA
表記:(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
組成式:C11 H15 F N2 O
SMILES:c2ccnc(N1CC(C(C)(C1)C)O)c2F
InChi:InChI=1S/C11H15FN2O/c1-11(2)7-14(6-9(11)15)10-8(12)4-3-5-13-10/h3-5,9,15H,6-7H2,1-2H3/t9-/m1/s1
定義日:2020-10-29
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:(3S)-1-(3-fluoropyridin-2-yl)-4,4-dimethylpyrrolidin-3-ol
WGD
WGD
表記:1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine
組成式:C10 H16 F N3 S
SMILES:n1c(C)scc1CN2CC(F)CC2CN
InChi:InChI=1S/C10H16FN3S/c1-7-13-9(6-15-7)5-14-4-8(11)2-10(14)3-12/h6,8,10H,2-5,12H2,1H3/t8-,10-/m0/s1
定義日:2020-10-29
最終更新日:2020-11-20
公開日:2020-11-25
識別子（ID）:1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine

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