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GZ4
GZ4
表記:7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium
組成式:C21 H21 N4 O2
SMILES:c13C(NC(=O)Nc1[n+](c2cc(C)c(cc2n3)C)CCCc4ccccc4)=O
InChi:InChI=1S/C21H20N4O2/c1-13-11-16-17(12-14(13)2)25(10-6-9-15-7-4-3-5-8-15)19-18(22-16)20(26)24-21(27)23-19/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,26,27)/p+1
定義日:2018-06-06
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:7,8-dimethyl-2,4-dioxo-10-(3-phenylpropyl)-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium
GZ7
GZ7
表記:10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium
組成式:C23 H30 N5 O4
SMILES:c1(c2c(nc(n1)O)[n+](CCCCCCC(=O)O)c3cc(c(cc3n2)C)NC4CCCC4)O
InChi:InChI=1S/C23H29N5O4/c1-14-12-17-18(13-16(14)24-15-8-5-6-9-15)28(11-7-3-2-4-10-19(29)30)21-20(25-17)22(31)27-23(32)26-21/h12-13,15H,2-11H2,1H3,(H3,24,26,27,29,30,31,32)/p+1
定義日:2018-06-06
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium
GZG
GZG
表記:4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid
組成式:C25 H27 N5 O4
SMILES:C(N(Cc1ccccc1)CCCC(=O)O)CN3c4c(N=C2C(NC(=O)N=C23)=O)cc(c(c4)C)C
InChi:InChI=1S/C25H27N5O4/c1-16-13-19-20(14-17(16)2)30(23-22(26-19)24(33)28-25(34)27-23)12-11-29(10-6-9-21(31)32)15-18-7-4-3-5-8-18/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3,(H,31,32)(H,28,33,34)
定義日:2018-06-06
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:4-{benzyl[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]amino}butanoic acid
GZV
GZV
表記:(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
組成式:C11 H8 F2 O4
SMILES:C(/C(c1c(ccc(C)c1F)F)=O)=C(C(O)=O)O
InChi:InChI=1S/C11H8F2O4/c1-5-2-3-6(12)9(10(5)13)7(14)4-8(15)11(16)17/h2-4,15H,1H3,(H,16,17)/b8-4-
定義日:2018-06-08
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
EWS
EWS
表記:(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
組成式:C21 H22 Br Cl N3 O
SMILES:C3(NC(=O)c1c2cc(ccc2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl
InChi:InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1
定義日:2018-02-07
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
F7J
F7J
表記:3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide
組成式:C29 H32 N4 O2
SMILES:N(C(c1cccc(c1)C#N)=O)c5ccc2c(c(cn2C)C4CCN(C(C3CCCC3)=O)CC4)c5C
InChi:InChI=1S/C29H32N4O2/c1-19-25(31-28(34)23-9-5-6-20(16-23)17-30)10-11-26-27(19)24(18-32(26)2)21-12-14-33(15-13-21)29(35)22-7-3-4-8-22/h5-6,9-11,16,18,21-22H,3-4,7-8,12-15H2,1-2H3,(H,31,34)
定義日:2018-03-08
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:3-cyano-N-{3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1,4-dimethyl-1H-indol-5-yl}benzamide
F7M
F7M
表記:4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
組成式:C28 H31 N5 O2
SMILES:c1n(c4c(c1C3CCN(C(C2CCCCC2)=O)CC3)cc(cc4)NC(=O)c5cc(ccn5)C#N)C
InChi:InChI=1S/C28H31N5O2/c1-32-18-24(20-10-13-33(14-11-20)28(35)21-5-3-2-4-6-21)23-16-22(7-8-26(23)32)31-27(34)25-15-19(17-29)9-12-30-25/h7-9,12,15-16,18,20-21H,2-6,10-11,13-14H2,1H3,(H,31,34)
定義日:2018-03-08
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:4-cyano-N-{3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methyl-1H-indol-5-yl}pyridine-2-carboxamide
HRA
HRA
表記:1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol
組成式:C25 H23 Cl N4 O4
SMILES:C1CC(CO)OCC1Nc5c4c(C(c3ccc(Oc2ccccc2)cc3Cl)=O)cnc4ncn5
InChi:InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1
定義日:2018-07-18
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol
54B
54B
表記:1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
組成式:C26 H26 F3 N9 O3 S
SMILES:CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[CH]5CC[CH]4CN(C)C5)C6=NNC(=O)O6
InChi:InChI=1S/C26H26F3N9O3S/c1-3-30-24(39)34-20-7-17(23-33-19(12-42-23)26(27,28)29)18(9-31-20)16-6-13(22-35-36-25(40)41-22)8-32-21(16)38-14-4-5-15(38)11-37(2)10-14/h6-9,12,14-15H,3-5,10-11H2,1-2H3,(H,36,40)(H2,30,31,34,39)/t14-,15+
定義日:2015-07-23
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
8ZR
8ZR
表記:~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine
組成式:C10 H14 Cu N4 S
SMILES:[Cu].CN(C)C(=S)NN=Cc1cccc(C)n1
InChi:InChI=1S/C10H14N4S.Cu/c1-8-5-4-6-9(12-8)7-11-13-10(15)14(2)3
定義日:2017-11-14
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:~{N},~{N},12-trimethyl-3$l^{3}-thia-1$l^{4},5,6$l^{4}-triaza-2$l^{3}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,6,9,11-pentaen-4-amine
93C
93C
表記:N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
組成式:C20 H17 N5 O2
SMILES:c1ccnc(c1)c4ncc(C(=O)Nc3ccc(N2C(=O)CCC2)cc3)cn4
InChi:InChI=1S/C20H17N5O2/c26-18-5-3-11-25(18)16-8-6-15(7-9-16)24-20(27)14-12-22-19(23-13-14)17-4-1-2-10-21-17/h1-2,4,6-10,12-13H,3,5,11H2,(H,24,27)
定義日:2017-12-07
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
9UO
9UO
表記:6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
組成式:C14 H13 Cl F6 N6
SMILES:c1(nc(NC(C)C(F)(F)F)nc(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2
InChi:InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
定義日:2018-08-06
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:6-(6-chloropyridin-2-yl)-N~2~,N~4~-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
A9W
A9W
表記:[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
組成式:C14 H15 Cl N O
SMILES:Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl
InChi:InChI=1S/C14H14ClNO/c1-9-2-5-14(17)12(6-9)11-4-3-10(8-16)7-13(11)15/h2-7,17H,8,16H2,1H3/p+1
定義日:2017-08-18
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
8SF
8SF
表記:1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole
組成式:C10 H12 N4 S
SMILES:CC(C)Sc1nnnn1c2ccccc2
InChi:InChI=1S/C10H12N4S/c1-8(2)15-10-11-12-13-14(10)9-6-4-3-5-7-9/h3-8H,1-2H3
定義日:2017-09-09
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:1-phenyl-5-propan-2-ylsulfanyl-1,2,3,4-tetrazole
8SL
8SL
表記:3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
組成式:C21 H25 N3 O S
SMILES:COc1ccc(CSc2nnc(CC(C)C)n2Cc3ccccc3)cc1
InChi:InChI=1S/C21H25N3OS/c1-16(2)13-20-22-23-21(24(20)14-17-7-5-4-6-8-17)26-15-18-9-11-19(25-3)12-10-18/h4-12,16H,13-15H2,1-3H3
定義日:2017-09-09
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:3-[(4-methoxyphenyl)methylsulfanyl]-5-(2-methylpropyl)-4-(phenylmethyl)-1,2,4-triazole
AFK
AFK
表記:[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
組成式:C15 H16 Cl N O
SMILES:COc1ccc(C)cc1c2ccc(CN)cc2Cl
InChi:InChI=1S/C15H16ClNO/c1-10-3-6-15(18-2)13(7-10)12-5-4-11(9-17)8-14(12)16/h3-8H,9,17H2,1-2H3
定義日:2017-08-18
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
AFW
AFW
表記:[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine
組成式:C15 H13 Cl F3 N O
SMILES:COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F
InChi:InChI=1S/C15H13ClF3NO/c1-21-14-5-3-10(15(17,18)19)7-12(14)11-4-2-9(8-20)6-13(11)16/h2-7H,8,20H2,1H3
定義日:2017-08-18
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine
AO8
AO8
表記:[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid
組成式:C18 H20 B N3 O4 S
SMILES:OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cnccc23
InChi:InChI=1S/C18H20BN3O4S/c23-19(24)17-6-2-1-4-15(17)13-21-10-11-22-27(25,26)18-7-3-5-14-12-20-9-8-16(14)18/h1-9,12,21-24H,10-11,13H2
定義日:2017-08-22
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid
AT8
AT8
表記:2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
組成式:C24 H22 Cl3 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)cc4n3)cc2Cl
InChi:InChI=1S/C24H22Cl3N3/c1-2-16-5-3-4-6-17(16)18-8-7-15(11-19(18)25)14-28-10-9-24-29-22-12-20(26)21(27)13-23(22)30-24/h3-8,11-13,28H,2,9-10,14H2,1H3,(H,29,30)
定義日:2017-08-22
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
AU2
AU2
表記:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
組成式:C22 H20 Cl2 N3
SMILES:Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4
InChi:InChI=1S/C22H19Cl2N3/c23-17-12-15(13-18(24)22(17)16-6-2-1-3-7-16)14-25-11-10-21-26-19-8-4-5-9-20(19)27-21/h1-9,12-13,25H,10-11,14H2,(H,26,27)/p+1
定義日:2017-08-22
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
TTW
TTW
表記:5'-O-[hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine
組成式:C10 H18 N3 O13 P3
SMILES:O=C1C(=CN(C(N1)=O)C2CC(C(O2)COP(OP(NP(=O)(O)O)(O)=O)(O)=O)O)C
InChi:InChI=1S/C10H18N3O13P3/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(25-8)4-24-29(22,23)26-28(20,21)12-27(17,18)19/h3,6-8,14H,2,4H2,1H3,(H,22,23)(H,11,15,16)(H4,12,17,18,19,20,21)/t6-,7+,8+/m0/s1
定義日:2017-12-19
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine
BXS
BXS
表記:(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
組成式:C12 H10 O6
SMILES:c1c(C([C@H]=C(C(O)=O)O)=O)cc2c(c1)OCCO2
InChi:InChI=1S/C12H10O6/c13-8(6-9(14)12(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6,14H,3-4H2,(H,15,16)/b9-6-
定義日:2017-09-01
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
C0V
C0V
表記:(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
組成式:C14 H10 O4
SMILES:c2cc1ccccc1cc2C([C@H]=C(C(O)=O)O)=O
InChi:InChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-6-5-9-3-1-2-4-10(9)7-11/h1-8,16H,(H,17,18)/b13-8-
定義日:2017-09-07
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
G1H
G1H
表記:2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
組成式:C16 H16 F3 N3 O4
SMILES:C[CH]1CCC[CH](C)N1C2=NC(=O)c3cc(cc(c3O2)[N+]([O-])=O)C(F)(F)F
InChi:InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+
定義日:2018-08-21
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
G4J
G4J
表記:[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
組成式:C18 H21 F2 N7 O
SMILES:N(c1nc(ccn1)N2CC3N(C(C2)CC3)C(C4C(F)(C4)F)=O)c5cnn(C)c5
InChi:InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
定義日:2018-05-04
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:[(1S)-2,2-difluorocyclopropyl][(1R,5S)-3-{2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

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