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6W4
6W4
表記:(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
組成式:C32 H34 N6 O2
SMILES:NCc1ccc(cc1)C(=O)N2C[CH](C[CH]2C(=O)NCC(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6
InChi:InChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1
定義日:2016-07-08
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
D4Q
D4Q
表記:2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
組成式:C19 H19 F N4 O S
SMILES:NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4cccc(F)c4
InChi:InChI=1S/C19H19FN4OS/c20-12-4-1-3-11(7-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-5-2-6-22-9-13/h1,3-4,7-8,10,13,22H,2,5-6,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
定義日:2017-12-20
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
D4Z
D4Z
表記:2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
組成式:C20 H22 N4 O
SMILES:NC(=O)c1ccc(N[CH]2CCCNC2)c3cc([nH]c13)c4ccccc4
InChi:InChI=1S/C20H22N4O/c21-20(25)15-8-9-17(23-14-7-4-10-22-12-14)16-11-18(24-19(15)16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,22-24H,4,7,10,12H2,(H2,21,25)/t14-/m0/s1
定義日:2017-12-21
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
D58
D58
表記:4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide
組成式:C20 H22 N4 O S
SMILES:C[CH]1NCCC[CH]1Nc2ncc(C(N)=O)c3sc(cc23)c4ccccc4
InChi:InChI=1S/C20H22N4OS/c1-12-16(8-5-9-22-12)24-20-14-10-17(13-6-3-2-4-7-13)26-18(14)15(11-23-20)19(21)25/h2-4,6-7,10-12,16,22H,5,8-9H2,1H3,(H2,21,25)(H,23,24)/t12-,16+/m1/s1
定義日:2017-12-21
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-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
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
DYV
DYV
表記:1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline
組成式:C29 H24 Cl N5 O6
SMILES:c1ccc2c(c1)n5c(N(C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)nnc5c6cccc(c6O)OC
InChi:InChI=1S/C29H24ClN5O6/c1-41-23-10-4-7-19(24(23)36)25-31-32-29-34(27(38)18-6-2-3-8-21(18)35(25)29)15-17-12-11-16(14-20(17)30)26(37)33-13-5-9-22(33)28(39)40/h2-4,6-8,10-12,14,22,36H,5,9,13,15H2,1H3,(H,39,40)/t22-/m0/s1
定義日:2017-11-17
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline
DZS
DZS
表記:3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
組成式:C23 H15 Cl N4 O4
SMILES:c2cc1C(=O)N(c4n(c1cc2)c(c3cc(C(O)=O)ccc3O)nn4)Cc5c(cccc5)Cl
InChi:InChI=1S/C23H15ClN4O4/c24-17-7-3-1-5-14(17)12-27-21(30)15-6-2-4-8-18(15)28-20(25-26-23(27)28)16-11-13(22(31)32)9-10-19(16)29/h1-11,29H,12H2,(H,31,32)
定義日:2017-11-17
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
DZV
DZV
表記:4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
組成式:C23 H17 Cl N4 O3
SMILES:C(c1c(cccc1)Cl)N2c5n(c3c(C2=O)cccc3)c(c4cccc(c4O)OC)nn5
InChi:InChI=1S/C23H17ClN4O3/c1-31-19-12-6-9-16(20(19)29)21-25-26-23-27(13-14-7-2-4-10-17(14)24)22(30)15-8-3-5-11-18(15)28(21)23/h2-12,29H,13H2,1H3
定義日:2017-11-19
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
4MI
4MI
表記:4-methylsulfanylbenzoic acid
組成式:C8 H8 O2 S
SMILES:CSc1ccc(cc1)C(O)=O
InChi:InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
定義日:2016-07-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-methylsulfanylbenzoic acid
ECJ
ECJ
表記:(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate
組成式:C10 H13 N5 O16 P4
SMILES:C(C1=C(OP(O)(=O)OP(O)(O)=O)C(C(O1)n3cnc2c3ncnc2N)=O)OP(OP(O)(=O)O)(=O)O
InChi:InChI=1S/C10H13N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-3,10H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t10-/m1/s1
定義日:2017-12-27
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate
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
8TW
8TW
表記:(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid
組成式:C7 H8 Cl2 O4 S
SMILES:OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)Cl
InChi:InChI=1S/C7H8Cl2O4S/c8-6(9)4-3(7(6,12)13)2(1-14-4)5(10)11/h1-4,12-14H,(H,10,11)/t2-,3-,4+/m1/s1
定義日:2017-03-08
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid
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
FTZ
FTZ
表記:N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine
組成式:C13 H10 Cl F N4 O
SMILES:Fc1cccc(Cl)c1CNc2nc(nn2)c3occc3
InChi:InChI=1S/C13H10ClFN4O/c14-9-3-1-4-10(15)8(9)7-16-13-17-12(18-19-13)11-5-2-6-20-11/h1-6H,7H2,(H2,16,17,18,19)
定義日:2013-09-30
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:N-(2-chloro-6-fluorobenzyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine
S1C
S1C
表記:3-(4-acetamidophenyl)benzoic acid
組成式:C15 H13 N O3
SMILES:CC(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C15H13NO3/c1-10(17)16-14-7-5-11(6-8-14)12-3-2-4-13(9-12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
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-acetamidophenyl)benzoic acid
S1D
S1D
表記:3-(4-fluorophenyl)benzoic acid
組成式:C13 H9 F O2
SMILES:OC(=O)c1cccc(c1)c2ccc(F)cc2
InChi:InChI=1S/C13H9FO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,(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-(4-fluorophenyl)benzoic acid
VBC
VBC
表記:3-(4-aminophenyl)benzoic acid
組成式:C13 H11 N O2
SMILES:Nc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C13H11NO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,14H2,(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-(4-aminophenyl)benzoic acid
U3M
U3M
表記:3-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
組成式:C25 H16 N2 O2
SMILES:OC(=O)c1cc(cc(c1)c2ccc3cccnc3c2)c4ccc5ncccc5c4
InChi:InChI=1S/C25H16N2O2/c28-25(29)22-13-20(17-7-8-23-19(11-17)4-2-9-26-23)12-21(14-22)18-6-5-16-3-1-10-27-24(16)15-18/h1-15H,(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-quinolin-6-yl-5-quinolin-7-yl-benzoic acid
U4J
U4J
表記:3-(4-methoxyphenyl)benzoic acid
組成式:C14 H12 O3
SMILES:COc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:InChI=1S/C14H12O3/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)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-(4-methoxyphenyl)benzoic acid
IQQ
IQQ
表記:3-(3-hydroxyphenyl)benzoic acid
組成式:C13 H10 O3
SMILES:OC(=O)c1cccc(c1)c2cccc(O)c2
InChi:InChI=1S/C13H10O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8,14H,(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-hydroxyphenyl)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
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
TVC
TVC
表記:3-naphthalen-2-ylbenzoic acid
組成式:C17 H12 O2
SMILES:OC(=O)c1cccc(c1)c2ccc3ccccc3c2
InChi:InChI=1S/C17H12O2/c18-17(19)16-7-3-6-14(11-16)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,18,19)
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-naphthalen-2-ylbenzoic acid

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