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S3T
S3T
表記:~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
組成式:C19 H22 N4 O2
SMILES:COc1cc2nc(C)nc(N[CH](C)c3cccc(N)c3)c2cc1OC
InChi:InChI=1S/C19H22N4O2/c1-11(13-6-5-7-14(20)8-13)21-19-15-9-17(24-3)18(25-4)10-16(15)22-12(2)23-19/h5-11H,20H2,1-4H3,(H,21,22,23)/t11-/m1/s1
定義日:2020-11-06
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
S3Z
S3Z
表記:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
組成式:C20 H21 F3 N4 O2
SMILES:COc1cc2nc(C)nc(N[CH](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1OC
InChi:InChI=1S/C20H21F3N4O2/c1-10(12-5-13(20(21,22)23)7-14(24)6-12)25-19-15-8-17(28-3)18(29-4)9-16(15)26-11(2)27-19/h5-10H,24H2,1-4H3,(H,25,26,27)/t10-/m1/s1
定義日:2020-11-06
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine
TYG
TYG
表記:8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
組成式:C15 H13 N3 O S
SMILES:c1cc3c(c(C)c1)N=C(CSc2ccncc2)NC3=O
InChi:InChI=1S/C15H13N3OS/c1-10-3-2-4-12-14(10)17-13(18-15(12)19)9-20-11-5-7-16-8-6-11/h2-8H,9H2,1H3,(H,17,18,19)
定義日:2020-04-02
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
TZ7
TZ7
表記:2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
組成式:C16 H20 N2 O2 S
SMILES:c3cc2C(=O)NC(CSC1CCC(CC1)O)=Nc2c(C)c3
InChi:InChI=1S/C16H20N2O2S/c1-10-3-2-4-13-15(10)17-14(18-16(13)20)9-21-12-7-5-11(19)6-8-12/h2-4,11-12,19H,5-9H2,1H3,(H,17,18,20)/t11-,12-
定義日:2020-04-02
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}-8-methylquinazolin-4(3H)-one
TG7
TG7
表記:4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid
組成式:C21 H15 N3 O4
SMILES:c1(nc3ccccn3c1Nc2cc(C(O)=O)c(C(O)=O)cc2)c4ccccc4
InChi:InChI=1S/C21H15N3O4/c25-20(26)15-10-9-14(12-16(15)21(27)28)22-19-18(13-6-2-1-3-7-13)23-17-8-4-5-11-24(17)19/h1-12,22H,(H,25,26)(H,27,28)
定義日:2020-03-20
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid
TGM
TGM
表記:4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
組成式:C21 H15 N3 O5
SMILES:c1(nc3ccccn3c1Nc2ccc(c(c2)C(O)=O)C(O)=O)c4c(cccc4)O
InChi:InChI=1S/C21H15N3O5/c25-16-6-2-1-5-14(16)18-19(24-10-4-3-7-17(24)23-18)22-12-8-9-13(20(26)27)15(11-12)21(28)29/h1-11,22,25H,(H,26,27)(H,28,29)
定義日:2020-03-20
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid
TGV
TGV
表記:4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
組成式:C20 H14 N4 O4
SMILES:c2(c(n1ccncc1n2)Nc3cc(C(O)=O)c(C(O)=O)cc3)c4ccccc4
InChi:InChI=1S/C20H14N4O4/c25-19(26)14-7-6-13(10-15(14)20(27)28)22-18-17(12-4-2-1-3-5-12)23-16-11-21-8-9-24(16)18/h1-11,22H,(H,25,26)(H,27,28)
定義日:2020-03-20
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid
U9S
U9S
表記:(2R,3S)-oxirane-2,3-dicarboxylic acid
組成式:C4 H4 O5
SMILES:C(C1C(O1)C(O)=O)(=O)O
InChi:InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+
別名:cis-2,3-epoxysuccinic acid
定義日:2020-05-05
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:(2R,3S)-oxirane-2,3-dicarboxylic acid
UG1
UG1
表記:5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide
組成式:C9 H9 N5 O
SMILES:C(c1ncn(c1N)c2ccncc2)(N)=O
InChi:InChI=1S/C9H9N5O/c10-8-7(9(11)15)13-5-14(8)6-1-3-12-4-2-6/h1-5H,10H2,(H2,11,15)
定義日:2020-05-15
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide
UG4
UG4
表記:5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide
組成式:C9 H9 N5 O
SMILES:c1(cccnc1)n2c(c(nc2)C(N)=O)N
InChi:InChI=1S/C9H9N5O/c10-8-7(9(11)15)13-5-14(8)6-2-1-3-12-4-6/h1-5H,10H2,(H2,11,15)
定義日:2020-05-16
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide
SYW
SYW
表記:(R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one
組成式:C22 H22 N4 O5 S
SMILES:C[CH]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4
InChi:InChI=1S/C22H22N4O5S/c1-14-13-25(21(27)16-3-6-19-15(11-16)7-8-24(19)2)9-10-26(14)32(29,30)17-4-5-18-20(12-17)31-22(28)23-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,28)/t14-/m1/s1
別名:6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one
定義日:2020-12-08
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one
UL8
UL8
表記:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide
組成式:C20 H22 N4 O2
SMILES:CCNC(=O)c1ccc(O[CH](C)c2ccccc2)c(c1)c3cn(C)nn3
InChi:InChI=1S/C20H22N4O2/c1-4-21-20(25)16-10-11-19(17(12-16)18-13-24(3)23-22-18)26-14(2)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,21,25)/t14-/m0/s1
定義日:2021-03-01
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-[(1~{S})-1-phenylethoxy]benzamide
ULB
ULB
表記:3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole
組成式:C16 H15 N3 O
SMILES:Cc1[nH]c(nn1)c2ccccc2OCc3ccccc3
InChi:InChI=1S/C16H15N3O/c1-12-17-16(19-18-12)14-9-5-6-10-15(14)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,18,19)
定義日:2021-03-01
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:3-methyl-5-(2-phenylmethoxyphenyl)-4~{H}-1,2,4-triazole
UM5
UM5
表記:N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
組成式:C18 H19 N5 O2
SMILES:CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
InChi:InChI=1S/C18H19N5O2/c1-3-19-18(24)13-7-8-17(25-12-14-6-4-5-9-20-14)15(10-13)16-11-23(2)22-21-16/h4-11H,3,12H2,1-2H3,(H,19,24)
別名:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
定義日:2021-03-02
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide
UM8
UM8
表記:2-benzyl-N-cyclopropyl-6-(1-methyl-1H-1,2,3-triazol-4-yl)isonicotinamide
組成式:C19 H19 N5 O
SMILES:Cn1cc(nn1)c2cc(cc(Cc3ccccc3)n2)C(=O)NC4CC4
InChi:InChI=1S/C19H19N5O/c1-24-12-18(22-23-24)17-11-14(19(25)21-15-7-8-15)10-16(20-17)9-13-5-3-2-4-6-13/h2-6,10-12,15H,7-9H2,1H3,(H,21,25)
別名:~{N}-cyclopropyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(phenylmethyl)pyridine-4-carboxamide
定義日:2021-03-02
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:~{N}-cyclopropyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(phenylmethyl)pyridine-4-carboxamide
UMB
UMB
表記:6-benzyl-N4-((1r,3r)-3-hydroxycyclobutyl)-N2-methylpyridine-2,4-dicarboxamide
組成式:C19 H21 N3 O3
SMILES:CNC(=O)c1cc(cc(Cc2ccccc2)n1)C(=O)N[CH]3C[CH](O)C3
InChi:InChI=1S/C19H21N3O3/c1-20-19(25)17-9-13(18(24)22-15-10-16(23)11-15)8-14(21-17)7-12-5-3-2-4-6-12/h2-6,8-9,15-16,23H,7,10-11H2,1H3,(H,20,25)(H,22,24)/t15-,16-
別名:~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide
定義日:2021-03-02
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:~{N}2-methyl-~{N}4-(3-oxidanylcyclobutyl)-6-(phenylmethyl)pyridine-2,4-dicarboxamide
VB7
VB7
表記:{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
組成式:C24 H26 N4 O6 S2
SMILES:c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O
InChi:InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1
定義日:2020-07-22
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
VBA
VBA
表記:[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
組成式:C21 H24 N6 O6 S
SMILES:C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn(Cc3ccccc3)n4)=O)O)O
InChi:InChI=1S/C21H24N6O6S/c22-34(31,32)33-11-14-8-17(20(30)18(14)28)25-21-15(9-23-12-24-21)19(29)16-6-7-27(26-16)10-13-4-2-1-3-5-13/h1-7,9,12,14,17-18,20,28,30H,8,10-11H2,(H2,22,31,32)(H,23,24,25)/t14-,17-,18-,20+/m1/s1
定義日:2020-07-22
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
W97
W97
表記:6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
組成式:C12 H14 N4 O
SMILES:C#Cc1cnc2c(n1)n(c(n2)O)C(CC)CC
InChi:InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17)
定義日:2020-10-01
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
P8W
P8W
表記:2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one
組成式:C19 H19 N3 O
SMILES:CN1N=CC(=C(C)C1=O)NCc2ccccc2c3ccccc3
InChi:InChI=1S/C19H19N3O/c1-14-18(13-21-22(2)19(14)23)20-12-16-10-6-7-11-17(16)15-8-4-3-5-9-15/h3-11,13,20H,12H2,1-2H3
別名:Biphenyl-methylamino-dimethylpyridazinone
定義日:2020-04-18
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one
P8Z
P8Z
表記:2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one
組成式:C18 H25 N5 O
SMILES:CN1CCN(CC1)c2ccccc2CNC3=C(C)C(=O)N(C)N=C3
InChi:InChI=1S/C18H25N5O/c1-14-16(13-20-22(3)18(14)24)19-12-15-6-4-5-7-17(15)23-10-8-21(2)9-11-23/h4-7,13,19H,8-12H2,1-3H3
別名:dimethyl-methylpiperazinyl-benzyl-aminopyridazinone
定義日:2020-04-18
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one
WJV
WJV
表記:N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
組成式:C20 H26 N4 O2 S
SMILES:Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2
InChi:InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25)
定義日:2020-10-30
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
F4R
F4R
表記:N-dodecylmethanethioamide
組成式:C13 H27 N S
SMILES:CCCCCCCCCCCCNC=S
InChi:InChI=1S/C13H27NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h13H,2-12H2,1H3,(H,14,15)
定義日:2020-03-26
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:~{N}-dodecylmethanethioamide
F9T
F9T
表記:6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol
組成式:C23 H25 N O4
SMILES:CCCCCCc1ccc(Oc2ccc(Oc3cccc(O)n3)cc2)c(O)c1
InChi:InChI=1S/C23H25NO4/c1-2-3-4-5-7-17-10-15-21(20(25)16-17)27-18-11-13-19(14-12-18)28-23-9-6-8-22(26)24-23/h6,8-16,25H,2-5,7H2,1H3,(H,24,26)
定義日:2018-06-15
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol
XAG
XAG
表記:N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
組成式:C13 H28 N3 O7 P S
SMILES:CC(COP(O)(=O)O)(C)C(O)C(NCCC(=O)NCCSCCN)=O
InChi:InChI=1S/C13H28N3O7PS/c1-13(2,9-23-24(20,21)22)11(18)12(19)16-5-3-10(17)15-6-8-25-7-4-14/h11,18H,3-9,14H2,1-2H3,(H,15,17)(H,16,19)(H2,20,21,22)/t11-/m0/s1
定義日:2020-12-07
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:N-{2-[(2-aminoethyl)sulfanyl]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide

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