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A8U
A8U
表記:propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
組成式:C28 H32 N4 O3
SMILES:CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5
InChi:InChI=1S/C28H32N4O3/c1-3-16-35-27(34)32-15-14-31(18-19(32)2)26(33)22-5-4-21-8-11-24(30-25(21)17-22)20-6-9-23(10-7-20)28(29)12-13-28/h4-11,17,19H,3,12-16,18,29H2,1-2H3/t19-/m1/s1
定義日:2018-10-20
最終更新日:2019-08-09
公開日:2019-08-14
識別子（ID）:propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
D6X
D6X
表記:N-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
組成式:C18 H18 N6
SMILES:Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
InChi:InChI=1S/C18H18N6/c1-12-11-13(2)24-18(20-12)22-17(23-24)9-10-19-16-8-7-14-5-3-4-6-15(14)21-16/h3-8,11H,9-10H2,1-2H3,(H,19,21)
定義日:2019-07-12
最終更新日:2019-08-09
公開日:2019-08-14
識別子（ID）:~{N}-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
D79
D79
表記:4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
組成式:C18 H16 N8 O
SMILES:Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
InChi:InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9,27H,5-6H2,1-2H3
定義日:2019-07-12
最終更新日:2019-08-09
公開日:2019-08-14
識別子（ID）:4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
D7C
D7C
表記:2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2S)-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
組成式:C19 H19 N7 O
SMILES:C[CH]1Cn2c3ccccc3nc2N1C(=O)Cc4nn5c(C)cc(C)nc5n4
InChi:InChI=1S/C19H19N7O/c1-11-8-12(2)26-18(20-11)22-16(23-26)9-17(27)25-13(3)10-24-15-7-5-4-6-14(15)21-19(24)25/h4-8,13H,9-10H2,1-3H3/t13-/m0/s1
定義日:2019-07-12
最終更新日:2019-08-09
公開日:2019-08-14
識別子（ID）:2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(2~{S})-2-methyl-1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl]ethanone
SYT
SYT
表記:(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium
組成式:C20 H20 N O4
SMILES:C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c5)OCO6
InChi:InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1
定義日:2019-05-29
最終更新日:2019-08-09
公開日:2019-08-14
識別子（ID）:(5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium
JKN
JKN
表記:6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
組成式:C17 H14 F2 N2 O2
SMILES:CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2
InChi:InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22)
定義日:2019-03-08
最終更新日:2019-08-09
公開日:2019-08-14
識別子（ID）:6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one
G3W
G3W
表記:2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
組成式:C21 H20 F N O
SMILES:Fc1ccc(CCNCc2ccc(Oc3ccccc3)cc2)cc1
InChi:InChI=1S/C21H20FNO/c22-19-10-6-17(7-11-19)14-15-23-16-18-8-12-21(13-9-18)24-20-4-2-1-3-5-20/h1-13,23H,14-16H2
定義日:2018-08-23
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:2-(4-fluorophenyl)-~{N}-[(4-phenoxyphenyl)methyl]ethanamine
J3G
J3G
表記:2-hydroxypropane-1,3-diyl dibutanoate
組成式:C11 H20 O5
SMILES:CCCC(OCC(COC(=O)CCC)O)=O
InChi:InChI=1S/C11H20O5/c1-3-5-10(13)15-7-9(12)8-16-11(14)6-4-2/h9,12H,3-8H2,1-2H3
定義日:2018-08-06
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:2-hydroxypropane-1,3-diyl dibutanoate
J6P
J6P
表記:(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
組成式:C21 H23 Cl2 N3 O
SMILES:c1(c(cc3c(c1)nc2C(C4C6(Cc23)CN5C(C4)(CCC5)C(=O)N6)(C)C)Cl)Cl
InChi:InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1
定義日:2018-08-15
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
GHT
GHT
表記:Boldine
組成式:C19 H19 N O4
SMILES:COc1cc2c(cc1O)cc3N(C)CCc4cc(O)c(OC)c2c34
InChi:InChI=1S/C19H19NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h6-9,21-22H,4-5H2,1-3H3
定義日:2018-09-17
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1,3,5,7,9(17),13,15-heptaene-5,15-diol
JQP
JQP
表記:N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
組成式:C26 H27 F N6
SMILES:c2(nc(Nc1cc(C)cc(C)c1)ncc2)c5c(c3ccc(F)cc3)ncn5C4CCNCC4
InChi:InChI=1S/C26H27FN6/c1-17-13-18(2)15-21(14-17)31-26-29-12-9-23(32-26)25-24(19-3-5-20(27)6-4-19)30-16-33(25)22-7-10-28-11-8-22/h3-6,9,12-16,22,28H,7-8,10-11H2,1-2H3,(H,29,31,32)
定義日:2018-09-17
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
JQY
JQY
表記:N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
組成式:C26 H27 F N6
SMILES:c4(c3c(c1ccc(F)cc1)ncn3C2CCNCC2)ccnc(n4)Nc5ccc(c(C)c5)C
InChi:InChI=1S/C26H27FN6/c1-17-3-8-21(15-18(17)2)31-26-29-14-11-23(32-26)25-24(19-4-6-20(27)7-5-19)30-16-33(25)22-9-12-28-13-10-22/h3-8,11,14-16,22,28H,9-10,12-13H2,1-2H3,(H,29,31,32)
定義日:2018-09-18
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:N-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
K4T
K4T
表記:~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide
組成式:C14 H15 N3 O
SMILES:Cn1nc(cc1C(=O)NC2CC2)c3ccccc3
InChi:InChI=1S/C14H15N3O/c1-17-13(14(18)15-11-7-8-11)9-12(16-17)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,18)
定義日:2019-04-24
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide
K52
K52
表記:~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide
組成式:C21 H22 N4 O4 S
SMILES:C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)[S](=O)(=O)NC(C)=O
InChi:InChI=1S/C21H22N4O4S/c1-14(16-9-11-18(12-10-16)30(28,29)24-15(2)26)22-21(27)20-13-19(23-25(20)3)17-7-5-4-6-8-17/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1
定義日:2019-04-26
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide
K58
K58
表記:4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
組成式:C20 H19 N3 O3
SMILES:C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(O)=O
InChi:InChI=1S/C20H19N3O3/c1-13(14-8-10-16(11-9-14)20(25)26)21-19(24)18-12-17(22-23(18)2)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,21,24)(H,25,26)/t13-/m1/s1
定義日:2019-04-26
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
K5K
K5K
表記:2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
組成式:C21 H20 Cl2 N2 O6 S
SMILES:Cn1c(cc2c(Cl)c(Cl)c(C)cc12)C(=O)N[CH](CO)c3ccc(cc3)[S](=O)(=O)CC(O)=O
InChi:InChI=1S/C21H20Cl2N2O6S/c1-11-7-16-14(20(23)19(11)22)8-17(25(16)2)21(29)24-15(9-26)12-3-5-13(6-4-12)32(30,31)10-18(27)28/h3-8,15,26H,9-10H2,1-2H3,(H,24,29)(H,27,28)/t15-/m1/s1
定義日:2019-04-26
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid
K5N
K5N
表記:2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
組成式:C21 H22 N4 O4 S
SMILES:C[CH](NC(=O)c1cc(nn1C)c2ccccc2)c3ccc(cc3)C(=O)N[S](C)(=O)=O
InChi:InChI=1S/C21H22N4O4S/c1-14(15-9-11-17(12-10-15)20(26)24-30(3,28)29)22-21(27)19-13-18(23-25(19)2)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1
定義日:2019-04-26
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
K6Y
K6Y
表記:(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
組成式:C24 H22 F N5 O4
SMILES:c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F
InChi:InChI=1S/C24H22FN5O4/c1-11-6-18(29-34-11)24(2,33)5-4-12-9-16-15(10-17(12)25)13-7-14(8-13)30-20(23(32)27-3)19(21(26)31)28-22(16)30/h6,9-10,13-14,33H,7-8H2,1-3H3,(H2,26,31)(H,27,32)/t13-,14+,24-/m1/s1
定義日:2018-11-02
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
0RC
0RC
表記:5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
組成式:C11 H20 N4 O10 P2
SMILES:O=P(O)(OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O)CCN
InChi:InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1
定義日:2007-08-13
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:5'-O-[(S)-{[(R)-(2-aminoethyl)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine
KKQ
KKQ
表記:[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
組成式:C25 H22 Br F N4 O
SMILES:Fc1ccccc1C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Br)cc5
InChi:InChI=1S/C25H22BrFN4O/c26-19-10-8-18(9-11-19)24-22(31-12-4-3-7-23(31)28-24)17-29-13-15-30(16-14-29)25(32)20-5-1-2-6-21(20)27/h1-12H,13-17H2
定義日:2019-06-03
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:[4-[[2-(4-bromophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
KKZ
KKZ
表記:[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone
組成式:C25 H21 Cl F3 N5 O2
SMILES:FC(F)(F)Oc1cccc(n1)C(=O)N2CCN(CC2)Cc3n4ccccc4nc3c5ccc(Cl)cc5
InChi:InChI=1S/C25H21ClF3N5O2/c26-18-9-7-17(8-10-18)23-20(34-11-2-1-5-21(34)31-23)16-32-12-14-33(15-13-32)24(35)19-4-3-6-22(30-19)36-25(27,28)29/h1-11H,12-16H2
定義日:2019-06-03
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[6-(trifluoromethyloxy)pyridin-2-yl]methanone
LUY
LUY
表記:~{N}-(2-phenylethyl)-1~{H}-benzimidazol-2-amine
組成式:C15 H15 N3
SMILES:C(Cc1ccccc1)Nc2[nH]c3ccccc3n2
InChi:InChI=1S/C15H15N3/c1-2-6-12(7-3-1)10-11-16-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H2,16,17,18)
定義日:2019-03-15
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:~{N}-(2-phenylethyl)-1~{H}-benzimidazol-2-amine
EW2
EW2
表記:2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole
組成式:C21 H16 Cl N5
SMILES:Clc1[nH]c2ccccc2c1c3nn(cc3Cn4ccnc4)c5ccccc5
InChi:InChI=1S/C21H16ClN5/c22-21-19(17-8-4-5-9-18(17)24-21)20-15(12-26-11-10-23-14-26)13-27(25-20)16-6-2-1-3-7-16/h1-11,13-14,24H,12H2
定義日:2018-04-27
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:2-chloranyl-3-[4-(imidazol-1-ylmethyl)-1-phenyl-pyrazol-3-yl]-1~{H}-indole
EW5
EW5
表記:1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
組成式:C21 H17 N5 O
SMILES:O=C(NCc1ccncc1)c2cn(nc2c3ccncc3)c4ccccc4
InChi:InChI=1S/C21H17N5O/c27-21(24-14-16-6-10-22-11-7-16)19-15-26(18-4-2-1-3-5-18)25-20(19)17-8-12-23-13-9-17/h1-13,15H,14H2,(H,24,27)
定義日:2018-04-27
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:1-phenyl-3-pyridin-4-yl-~{N}-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
NQ7
NQ7
表記:(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one
組成式:C13 H13 N3 O2
SMILES:c2cccc3ncc(C(C)C1C(=O)N=C(O1)N)c23
InChi:InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1
定義日:2019-05-23
最終更新日:2019-08-02
公開日:2019-08-07
識別子（ID）:(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-1,3-oxazol-4(5H)-one

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件を2024-07-17に公開中

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