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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
FK8
FK8
表記:(phenylmethyl) carbamate
組成式:C8 H9 N O2
SMILES:NC(=O)OCc1ccccc1
InChi:InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
定義日:2018-07-16
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(phenylmethyl) carbamate
FUS
FUS
表記:sulfuric diamide
組成式:H4 N2 O2 S
SMILES:NS(=O)(=O)N
InChi:InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)
定義日:2018-04-18
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:sulfuric diamide
FV9
FV9
表記:{[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
組成式:C20 H17 F N4 O7 P2 S
SMILES:OP(O)(=O)C(P(O)(O)=O)Nc2c1c(scc1)nc(n2)c3cc(ccc3)NC(c4ccc(F)cc4)=O
InChi:InChI=1S/C20H17FN4O7P2S/c21-13-6-4-11(5-7-13)18(26)22-14-3-1-2-12(10-14)16-23-17(15-8-9-35-19(15)24-16)25-20(33(27,28)29)34(30,31)32/h1-10,20H,(H,22,26)(H,23,24,25)(H2,27,28,29)(H2,30,31,32)
定義日:2018-01-16
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:{[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
FZM
FZM
表記:2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
組成式:C12 H12 N2
SMILES:c1cccc(c1)c2nc3n(c2)CCC3
InChi:InChI=1S/C12H12N2/c1-2-5-10(6-3-1)11-9-14-8-4-7-12(14)13-11/h1-3,5-6,9H,4,7-8H2
定義日:2018-05-01
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
G1Y
G1Y
表記:N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide
組成式:C20 H19 N3 O
SMILES:O=C(NCc1cccc(c1)c3cn2c(CCC2)n3)c4ccccc4
InChi:InChI=1S/C20H19N3O/c24-20(16-7-2-1-3-8-16)21-13-15-6-4-9-17(12-15)18-14-23-11-5-10-19(23)22-18/h1-4,6-9,12,14H,5,10-11,13H2,(H,21,24)
定義日:2018-05-02
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide
G2J
G2J
表記:N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide
組成式:C25 H27 N3 O2
SMILES:O=C(N(CC1CC1)Cc4cccc(c3cn2CCCc2n3)c4)c5cccc(c5)OC
InChi:InChI=1S/C25H27N3O2/c1-30-22-8-3-7-21(14-22)25(29)28(15-18-10-11-18)16-19-5-2-6-20(13-19)23-17-27-12-4-9-24(27)26-23/h2-3,5-8,13-14,17-18H,4,9-12,15-16H2,1H3
定義日:2018-05-02
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide
GA7
GA7
表記:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)
組成式:C20 H32 N5 O13 P
SMILES:O=P(O)(OC(CC1C(C(O)C(O)C(C(O)CO)O1)O)C)OCC2C(O)C(O)C(O2)n3cnc4c3ncnc4N
InChi:InChI=1S/C20H32N5O13P/c1-7(2-9-12(28)14(30)15(31)17(36-9)8(27)3-26)38-39(33,34)35-4-10-13(29)16(32)20(37-10)25-6-24-11-18(21)22-5-23-19(11)25/h5-10,12-17,20,26-32H,2-4H2,1H3,(H,33,34)(H2,21,22,23)/t7-,8+,9+,10-,12-,13-,14-,15+,16-,17-,20-/m1/s1
定義日:2018-05-17
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R)-1-{(2S,3S,4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}propan-2-yl hydrogen (R)-phosphate (non-preferred name)
GJA
GJA
表記:6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
組成式:C25 H24 N4 O4
SMILES:c1(nc(ccc1C(N)=O)N2CC(NC([C@H]=C)=O)CC2)Oc4ccc(Oc3ccccc3)cc4
InChi:InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1
定義日:2018-05-23
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
GXD
GXD
表記:4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
組成式:C10 H6 Cl2 O4
SMILES:c1(cccc(Cl)c1C(CC(C(O)=O)=O)=O)Cl
InChi:InChI=1S/C10H6Cl2O4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16)
定義日:2018-06-01
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid
GXG
GXG
表記:4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
組成式:C10 H6 F2 O4
SMILES:c1(cccc(c1C(CC(C(O)=O)=O)=O)F)F
InChi:InChI=1S/C10H6F2O4/c11-5-2-1-3-6(12)9(5)7(13)4-8(14)10(15)16/h1-3H,4H2,(H,15,16)
定義日:2018-06-01
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
GXM
GXM
表記:(2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid
組成式:C10 H7 N O6
SMILES:c1(ccccc1C([C@H]=C(C(O)=O)O)=O)[N+]([O-])=O
InChi:InChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-3-1-2-4-7(6)11(16)17/h1-5,13H,(H,14,15)/b9-5-
定義日:2018-06-04
最終更新日:2018-08-31
公開日:2018-09-05
識別子（ID）:(2Z)-2-hydroxy-4-(2-nitrophenyl)-4-oxobut-2-enoic acid
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
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
UFB
UFB
表記:2'-F,4'-beta-OMe Uridine 5'-(dihydrogen phosphate)
組成式:C10 H14 F N2 O9 P
SMILES:C1(C(F)C(O)C(O1)(COP(O)(=O)O)OC)N2C(=O)NC(C=C2)=O
InChi:InChI=1S/C10H14FN2O9P/c1-20-10(4-21-23(17,18)19)7(15)6(11)8(22-10)13-3-2-5(14)12-9(13)16/h2-3,6-8,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t6-,7+,8-,10+/m1/s1
定義日:2018-04-06
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:[(2S,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-2-methoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
X26
X26
表記:11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C37 H48 N8 O3
SMILES:O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4)Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C)CC7
InChi:InChI=1S/C37H48N8O3/c1-25(2)48-33-23-26(35(46)44-17-15-27(16-18-44)43-21-19-41(3)20-22-43)13-14-30(33)39-37-38-24-32-34(40-37)45(28-9-5-6-10-28)31-12-8-7-11-29(31)36(47)42(32)4/h7-8,11-14,23-25,27-28H,5-6,9-10,15-22H2,1-4H3,(H,38,39,40)
定義日:2018-02-26
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
UOB
UOB
表記:2'-OMe,4'beta-OMe uridine 5'-(dihydrogen phosphate)
組成式:C11 H17 N2 O10 P
SMILES:C1(OC(C(C1OC)O)(COP(O)(=O)O)OC)N2C(NC(C=C2)=O)=O
InChi:InChI=1S/C11H17N2O10P/c1-20-7-8(15)11(21-2,5-22-24(17,18)19)23-9(7)13-4-3-6(14)12-10(13)16/h3-4,7-9,15H,5H2,1-2H3,(H,12,14,16)(H2,17,18,19)/t7-,8+,9-,11+/m1/s1
定義日:2018-04-06
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
JDS
JDS
表記:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
組成式:C23 H25 Cl N4 O2
SMILES:ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
InChi:InChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/b26-14-
定義日:2018-03-28
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
LCI
LCI
表記:[4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium
組成式:C18 H26 F N6
SMILES:Cn1ncc(c1CC2CC2)c3nc(N[CH]4CC[CH]([NH3+])CC4)ncc3F
InChi:InChI=1S/C18H25FN6/c1-25-16(8-11-2-3-11)14(9-22-25)17-15(19)10-21-18(24-17)23-13-6-4-12(20)5-7-13/h9-13H,2-8,20H2,1H3,(H,21,23,24)/p+1/t12-,13-
定義日:2018-07-04
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:[4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium
7DQ
7DQ
表記:6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
組成式:C20 H23 N5 O
SMILES:c3(ccc(N2CCN(C(Cc1ccc(cc1)C(C)C)=O)CC2)nn3)C#N
InChi:InChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19/h3-8,15H,9-13H2,1-2H3
定義日:2016-10-11
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
BNQ
BNQ
表記:~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
組成式:C22 H18 N2 O S
SMILES:O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3
InChi:InChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)
定義日:2017-10-11
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide

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