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JXP
JXP
表記:7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C18 H13 Cl F N5 O
SMILES:c1(cccc(c1)F)c2cc(c(cc2)Cl)COc4cc(nc3c4nnn3)N
InChi:InChI=1S/C18H13ClFN5O/c19-14-5-4-11(10-2-1-3-13(20)7-10)6-12(14)9-26-15-8-16(21)22-18-17(15)23-25-24-18/h1-8H,9H2,(H3,21,22,23,24,25)
定義日:2018-10-09
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:7-[(4-chloro-3'-fluoro[1,1'-biphenyl]-3-yl)methoxy]-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
JXS
JXS
表記:7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
組成式:C16 H15 N7 O
SMILES:c3c(COc2cc(nc1nnnc12)N)cccc3c4ccn(C)n4
InChi:InChI=1S/C16H15N7O/c1-23-6-5-12(21-23)11-4-2-3-10(7-11)9-24-13-8-14(17)18-16-15(13)19-22-20-16/h2-8H,9H2,1H3,(H3,17,18,19,20,22)
定義日:2018-10-09
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:7-{[3-(1-methyl-1H-pyrazol-3-yl)phenyl]methoxy}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
BXN
BXN
表記:4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
組成式:C23 H33 Cl2 N5 O2 S
SMILES:Cn1nc(C)c(N(C)[S](=O)(=O)c2c(Cl)cc(CCCN3CCN4CCC[CH]4C3)cc2Cl)c1C
InChi:InChI=1S/C23H33Cl2N5O2S/c1-16-22(17(2)27(3)26-16)28(4)33(31,32)23-20(24)13-18(14-21(23)25)7-5-9-29-11-12-30-10-6-8-19(30)15-29/h13-14,19H,5-12,15H2,1-4H3/t19-/m1/s1
定義日:2017-10-28
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
AWT
AWT
表記:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
組成式:C22 H23 N5 O2
SMILES:COc1cc2nc(C)nc(N[CH](C)c3cccc(c3)c4c[nH]nc4)c2cc1OC
InChi:InChI=1S/C22H23N5O2/c1-13(15-6-5-7-16(8-15)17-11-23-24-12-17)25-22-18-9-20(28-3)21(29-4)10-19(18)26-14(2)27-22/h5-13H,1-4H3,(H,23,24)(H,25,26,27)/t13-/m1/s1
定義日:2017-08-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
AWW
AWW
表記:[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
組成式:C24 H27 N3 O3 S
SMILES:COC1=C(Cc2c(C1)nc(C)nc2N[CH](C)c3sc(cc3)c4ccccc4CO)OC
InChi:InChI=1S/C24H27N3O3S/c1-14(22-9-10-23(31-22)17-8-6-5-7-16(17)13-28)25-24-18-11-20(29-3)21(30-4)12-19(18)26-15(2)27-24/h5-10,14,28H,11-13H2,1-4H3,(H,25,26,27)/t14-/m1/s1
定義日:2017-08-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol
AWZ
AWZ
表記:~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
組成式:C23 H25 N5 O2 S
SMILES:COc1cc2nc(C)nc(N[CH](C)c3sc(cc3)c4cnc5CCCn45)c2cc1OC
InChi:InChI=1S/C23H25N5O2S/c1-13(20-7-8-21(31-20)17-12-24-22-6-5-9-28(17)22)25-23-15-10-18(29-3)19(30-4)11-16(15)26-14(2)27-23/h7-8,10-13H,5-6,9H2,1-4H3,(H,25,26,27)/t13-/m1/s1
定義日:2017-08-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
AXE
AXE
表記:6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine
組成式:C22 H21 N3 O2
SMILES:COc1cc2ncnc(N[CH](C)c3cccc4ccccc34)c2cc1OC
InChi:InChI=1S/C22H21N3O2/c1-14(16-10-6-8-15-7-4-5-9-17(15)16)25-22-18-11-20(26-2)21(27-3)12-19(18)23-13-24-22/h4-14H,1-3H3,(H,23,24,25)/t14-/m1/s1
定義日:2017-08-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine
AXH
AXH
表記:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
組成式:C25 H28 N4 O2 S
SMILES:CNCc1ccccc1c2csc(c2)[CH](C)Nc3nc(C)nc4cc(OC)c(OC)cc34
InChi:InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m1/s1
定義日:2017-08-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine
DKQ
DKQ
表記:4-chloranylbenzenecarboximidamide
組成式:C7 H7 Cl N2
SMILES:NC(=N)c1ccc(Cl)cc1
InChi:InChI=1S/C7H7ClN2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H3,9,10)
定義日:2018-01-23
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:4-chloranylbenzenecarboximidamide
DQ2
DQ2
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
組成式:C15 H23 N10 O4 S
SMILES:NCCNC(=O)CCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
InChi:InChI=1S/C15H22N10O4S/c16-2-3-19-8(26)1-4-30-15-23-9-12(17)20-6-21-13(9)25(15)14-11(28)10(27)7(29-14)5-22-24-18/h6-7,10-11,14,18,27-28H,1-5,16H2,(H2-,17,19,20,21,26)/p+1/t7-,10-,11-,14-/m1/s1
定義日:2018-01-26
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[3-(2-azanylethylamino)-3-oxidanylidene-propyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
DTK
DTK
表記:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
組成式:C14 H26 O8
SMILES:CO[CH]1C[CH](C[CH]2O[CH](C)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](CO)O1
InChi:InChI=1S/C14H26O8/c1-6-11(16)14(19)13(18)8(21-6)3-7-4-10(20-2)22-9(5-15)12(7)17/h6-19H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,14+/m0/s1
定義日:2018-01-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:(2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[(2~{R},3~{S},4~{R},6~{S})-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-oxan-4-yl]methyl]-6-methyl-oxane-3,4,5-triol
DTW
DTW
表記:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
組成式:C14 H21 N10 O4 S
SMILES:NNC(=O)CCCSc1nc2c(N)ncnc2n1[CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O
InChi:InChI=1S/C14H20N10O4S/c15-11-8-12(19-5-18-11)24(14(21-8)29-3-1-2-7(25)22-16)13-10(27)9(26)6(28-13)4-20-23-17/h5-6,9-10,13,16,26-27H,1-4H2,(H4,15,17,18,19,20)/p+1/t6-,9-,10-,13-/m1/s1
定義日:2018-01-29
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-(4-diazanyl-4-oxidanylidene-butyl)sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino-azanylidene-azanium
F6E
F6E
表記:(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
組成式:C25 H28 N4 O2
SMILES:CCCN1CCN(C[CH](Cc2ccc(cc2)c3ccccc3)C1=O)C(=O)c4c[nH]cn4
InChi:InChI=1S/C25H28N4O2/c1-2-12-28-13-14-29(25(31)23-16-26-18-27-23)17-22(24(28)30)15-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-11,16,18,22H,2,12-15,17H2,1H3,(H,26,27)/t22-/m0/s1
定義日:2018-06-01
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:(6~{S})-1-(1~{H}-imidazol-4-ylcarbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
F8K
F8K
表記:[4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
組成式:C23 H27 N2 O2
SMILES:COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2
InChi:InChI=1S/C23H26N2O2/c1-25(2)16-17-8-11-20(12-9-17)24-22-13-10-19(15-23(22)27-4)18-6-5-7-21(14-18)26-3/h5-15,24H,16H2,1-4H3/p+1
定義日:2018-06-08
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[4-[[2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
F8N
F8N
表記:~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
組成式:C26 H31 N3 O3
SMILES:COc1cccc(c1)c2cccc(CC3(CCOCC3)C(=O)NCCCn4ccnc4)c2
InChi:InChI=1S/C26H31N3O3/c1-31-24-8-3-7-23(18-24)22-6-2-5-21(17-22)19-26(9-15-32-16-10-26)25(30)28-11-4-13-29-14-12-27-20-29/h2-3,5-8,12,14,17-18,20H,4,9-11,13,15-16,19H2,1H3,(H,28,30)
定義日:2018-06-08
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:~{N}-(3-imidazol-1-ylpropyl)-4-[[3-(3-methoxyphenyl)phenyl]methyl]oxane-4-carboxamide
F8Q
F8Q
表記:[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
組成式:C23 H26 F N2 O2
SMILES:COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F
InChi:InChI=1S/C23H25FN2O2/c1-26(2)15-16-8-10-18(11-9-16)25-21-13-12-20(22(24)23(21)28-4)17-6-5-7-19(14-17)27-3/h5-14,25H,15H2,1-4H3/p+1
定義日:2018-06-08
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
F8T
F8T
表記:[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
組成式:C22 H25 N2 O
SMILES:COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)cc2
InChi:InChI=1S/C22H24N2O/c1-24(2)16-17-7-11-20(12-8-17)23-21-13-9-18(10-14-21)19-5-4-6-22(15-19)25-3/h4-15,23H,16H2,1-3H3/p+1
定義日:2018-06-08
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
FD7
FD7
表記:N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
組成式:C14 H22 N4 O
SMILES:c1(c(cccc1CC)CC)NC(=O)N/C(=N)NCC
InChi:InChI=1S/C14H22N4O/c1-4-10-8-7-9-11(5-2)12(10)17-14(19)18-13(15)16-6-3/h7-9H,4-6H2,1-3H3,(H4,15,16,17,18,19)
定義日:2018-03-23
最終更新日:2019-02-01
公開日:2019-02-06
識別子（ID）:N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
FTQ
FTQ
表記:bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold
組成式:C16 H28 Au N4
SMILES:CCCCn1cc[n+](C)c1[Au]c2n(CCCC)cc[n+]2C
InChi:InChI=1S/2C8H14N2.Au/c2*1-3-4-5-10-7-6-9(2)8-10
定義日:2018-07-26
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:bis(1-butyl-3-methyl-imidazol-3-ium-2-yl)gold
GKB
GKB
表記:(2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide
組成式:C25 H21 F3 N6 O
SMILES:Cc1cn(cn1)c2cc(NC(=O)c3ccc4C[CH](Cc4c3)Nc5cncnc5)cc(c2)C(F)(F)F
InChi:InChI=1S/C25H21F3N6O/c1-15-12-34(14-31-15)23-8-19(25(26,27)28)7-21(9-23)33-24(35)17-3-2-16-5-20(6-18(16)4-17)32-22-10-29-13-30-11-22/h2-4,7-14,20,32H,5-6H2,1H3,(H,33,35)/t20-/m1/s1
定義日:2018-09-19
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(2~{R})-~{N}-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-(pyrimidin-5-ylamino)-2,3-dihydro-1~{H}-indene-5-carboxamide
GKS
GKS
表記:1-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-anhydro-1,3-dideoxy-6-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-ribo-hexitol
組成式:C11 H19 N4 O14 P3
SMILES:P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)CC2=C(C(NC(=N2)N)=O)NC=O)(O)=O
InChi:InChI=1S/C11H19N4O14P3/c12-11-14-6(9(13-4-16)10(18)15-11)1-5-2-7(17)8(27-5)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-5,7-8,17H,1-3H2,(H,13,16)(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,7-,8+/m0/s1
定義日:2018-05-25
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:1-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-anhydro-1,3-dideoxy-6-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-ribo-hexitol
HVS
HVS
表記:(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
組成式:C13 H11 O4
SMILES:C(/c1ccccc1)(=CC(C)=[C@H]C(=O)C(O)=O)[O-]
InChi:InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-
定義日:2018-07-26
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate
HX7
HX7
表記:N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
組成式:C22 H30 Cl2 N2 O4 S
SMILES:CS(=O)(=O)Nc1ccc(cc1)OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2
InChi:InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1
定義日:2018-07-30
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
HXM
HXM
表記:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
組成式:C21 H28 Cl2 N2 O4 S
SMILES:C(C)(N(CC(COc1ccc(cc1)NS(C)(=O)=O)O)CCc2cc(c(cc2)Cl)Cl)C
InChi:InChI=1S/C21H28Cl2N2O4S/c1-15(2)25(11-10-16-4-9-20(22)21(23)12-16)13-18(26)14-29-19-7-5-17(6-8-19)24-30(3,27)28/h4-9,12,15,18,24,26H,10-11,13-14H2,1-3H3/t18-/m0/s1
定義日:2018-07-30
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
HYY
HYY
表記:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
組成式:C21 H28 Cl2 N2 O4 S
SMILES:c1cc(c(cc1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)Cl)Cl
InChi:InChI=1S/C21H28Cl2N2O4S/c1-3-11-25(12-10-16-4-9-20(22)21(23)13-16)14-18(26)15-29-19-7-5-17(6-8-19)24-30(2,27)28/h4-9,13,18,24,26H,3,10-12,14-15H2,1-2H3/t18-/m0/s1
定義日:2018-07-30
最終更新日:2019-01-25
公開日:2019-01-30
識別子（ID）:N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

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件を2025-07-09に公開中

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