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A7Z
A7Z
表記:4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
組成式:C19 H15 F N2 O4 S
SMILES:S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC
InChi:InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3
定義日:2017-01-25
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
0BC
0BC
表記:~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
組成式:C21 H18 N6 O3 S
SMILES:CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O
InChi:InChI=1S/C21H18N6O3S/c1-3-30-19-5-4-13(12(2)28)9-17(19)23-21(29)16-7-14(18-10-31-11-22-18)6-15(8-16)20-24-26-27-25-20/h4-11H,3H2,1-2H3,(H,23,29)(H,24,25,26,27)
定義日:2016-12-16
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
8SO
8SO
表記:N-[(2R)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide
組成式:C21 H30 N2 O4 S2
SMILES:CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2
InChi:InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1
定義日:2017-09-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:~{N}-[(2~{R})-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide
8SR
8SR
表記:2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
組成式:C16 H17 F3 N4 O2 S
SMILES:Cc1cc(nn1CC(=O)Nc2sc3CCCCc3c2C(N)=O)C(F)(F)F
InChi:InChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24)
定義日:2017-09-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
D7D
D7D
表記:N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
組成式:C14 H21 N5 O2 S
SMILES:c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3
InChi:InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
定義日:2017-10-20
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
AQY
AQY
表記:N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
組成式:C25 H19 F N6 O2
SMILES:c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5
InChi:InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)
定義日:2017-07-25
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
C8K
C8K
表記:~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide
組成式:C14 H10 Br F N2 O3
SMILES:Fc1cc(Br)cnc1C(=O)NCc2ccc3OCOc3c2
InChi:InChI=1S/C14H10BrFN2O3/c15-9-4-10(16)13(17-6-9)14(19)18-5-8-1-2-11-12(3-8)21-7-20-11/h1-4,6H,5,7H2,(H,18,19)
定義日:2017-11-20
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:~{N}-(1,3-benzodioxol-5-ylmethyl)-5-bromanyl-3-fluoranyl-pyridine-2-carboxamide
IT1
IT1
表記:(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
組成式:C14 H22 N3 O7 P
SMILES:c1(ncc(c(c1O)C=NCCCCC(N)C(O)=O)COP(=O)(O)O)C
InChi:InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1
定義日:2008-01-03
最終更新日:2018-01-10
識別子（ID）:(E)-N~6~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-lysine
VM7
VM7
表記:3-(3-methylsulfonylphenyl)benzoic acid
組成式:C14 H12 O4 S
SMILES:C[S](=O)(=O)c1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O4S/c1-19(17,18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(3-methylsulfonylphenyl)benzoic acid
Z8R
Z8R
表記:3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
組成式:C15 H15 N O4 S
SMILES:C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
GA6
GA6
表記:3-[4-(methylsulfonylamino)phenyl]benzoic acid
組成式:C14 H13 N O4 S
SMILES:C[S](=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H13NO4S/c1-20(18,19)15-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(16)17/h2-9,15H,1H3,(H,16,17)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-[4-(methylsulfonylamino)phenyl]benzoic acid
L43
L43
表記:3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
組成式:C14 H10 N4 O2
SMILES:OC(=O)c1cccc(c1)c2ccc(cc2)c3[nH]nnn3
InChi:InChI=1S/C14H10N4O2/c19-14(20)12-3-1-2-11(8-12)9-4-6-10(7-5-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
L5D
L5D
表記:3-(3-methylphenyl)benzoic acid
組成式:C14 H12 O2
SMILES:Cc1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)14(15)16/h2-9H,1H3,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(3-methylphenyl)benzoic acid
X6P
X6P
表記:3-(1-methylpyrrol-2-yl)benzoic acid
組成式:C12 H11 N O2
SMILES:Cn1cccc1c2cccc(c2)C(O)=O
InChi:InChI=1S/C12H11NO2/c1-13-7-3-6-11(13)9-4-2-5-10(8-9)12(14)15/h2-8H,1H3,(H,14,15)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(1-methylpyrrol-2-yl)benzoic acid
XEV
XEV
表記:3-(3-methoxyphenyl)benzoic acid
組成式:C14 H12 O3
SMILES:COc1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O3/c1-17-13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(15)16/h2-9H,1H3,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(3-methoxyphenyl)benzoic acid
CQY
CQY
表記:(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
組成式:C21 H26 N4 O4 S
SMILES:CCOc1c(scc1)C(N2CCN(CC2)c3cc(c(cc3)[N+]([O-])=O)N4CCCC4)=O
InChi:InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3
定義日:2017-10-02
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
EAJ
EAJ
表記:3-(2-methoxyphenyl)benzoic acid
組成式:C14 H12 O3
SMILES:COc1ccccc1c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O3/c1-17-13-8-3-2-7-12(13)10-5-4-6-11(9-10)14(15)16/h2-9H,1H3,(H,15,16)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(2-methoxyphenyl)benzoic acid
M8Q
M8Q
表記:3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid
組成式:C15 H15 N O4 S
SMILES:C[S](=O)(=O)NCc1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-4-2-5-12(8-11)13-6-3-7-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-[3-(methylsulfonylaminomethyl)phenyl]benzoic acid
CU4
CU4
表記:1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
組成式:C24 H17 F N4 O3 S
SMILES:CS(c1ccc(cc1)c3c(cn(c2ccc(cc2)C#N)n3)C(=O)Nc4cc(ccc4)F)(=O)=O
InChi:InChI=1S/C24H17FN4O3S/c1-33(31,32)21-11-7-17(8-12-21)23-22(24(30)27-19-4-2-3-18(25)13-19)15-29(28-23)20-9-5-16(14-26)6-10-20/h2-13,15H,1H3,(H,27,30)
定義日:2017-10-02
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
CVF
CVF
表記:3-[4-(2-acetamidoethyl)phenyl]benzoic acid
組成式:C17 H17 N O3
SMILES:CC(=O)NCCc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C17H17NO3/c1-12(19)18-10-9-13-5-7-14(8-6-13)15-3-2-4-16(11-15)17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-[4-(2-acetamidoethyl)phenyl]benzoic acid
CW2
CW2
表記:N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)
組成式:C12 H20 Cl4 N2 O2
SMILES:C(Cl)(C(=O)NCCCCCCCCNC(=O)C(Cl)Cl)Cl
InChi:InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)
定義日:2017-09-14
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide)
EFX
EFX
表記:3-(3-methoxycarbonylphenyl)benzoic acid
組成式:C15 H12 O4
SMILES:COC(=O)c1cccc(c1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C15H12O4/c1-19-15(18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(16)17/h2-9H,1H3,(H,16,17)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3-(3-methoxycarbonylphenyl)benzoic acid
7KY
7KY
表記:methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
組成式:C20 H18 Br Cl N2 O4
SMILES:COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br)cc3)Cl
InChi:InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3
定義日:2016-11-07
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate
DUY
DUY
表記:(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
組成式:C29 H40 Br N3 O6
SMILES:C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O
InChi:InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1
定義日:2017-11-08
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:(2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid
F1C
F1C
表記:3,5-bis(3-acetamidophenyl)benzoic acid
組成式:C23 H20 N2 O4
SMILES:CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3cccc(NC(C)=O)c3)C(O)=O
InChi:InChI=1S/C23H20N2O4/c1-14(26)24-21-7-3-5-16(12-21)18-9-19(11-20(10-18)23(28)29)17-6-4-8-22(13-17)25-15(2)27/h3-13H,1-2H3,(H,24,26)(H,25,27)(H,28,29)
定義日:2017-07-27
最終更新日:2018-01-05
公開日:2018-01-10
識別子（ID）:3,5-bis(3-acetamidophenyl)benzoic acid

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