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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
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
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
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
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
P0F
P0F
表記:3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
組成式:C15 H12 Cl F N4 O
SMILES:Clc1cccc(F)c1CNc2nnc(n2)c3cc(O)ccc3
InChi:InChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21)
定義日:2016-03-24
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
6TY
6TY
表記:5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
組成式:C14 H17 N3 O2 S
SMILES:C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1
定義日:2016-06-22
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
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
71R
71R
表記:dihydrostreptomycin
組成式:C21 H41 N7 O12
SMILES:CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)CO)O[CH]3[CH](O)[CH](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N
InChi:InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
定義日:2016-08-12
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:1-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-3-carbamimidamido-4-[(2~{R},3~{R},4~{R},5~{S})-4-(hydroxymethyl)-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine
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
7V3
7V3
表記:(S)-(4-chlorophenyl)-phenyl-methanamine
組成式:C13 H12 Cl N
SMILES:N[CH](c1ccccc1)c2ccc(Cl)cc2
InChi:InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/t13-/m0/s1
定義日:2017-01-12
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:(~{S})-(4-chlorophenyl)-phenyl-methanamine
83S
83S
表記:5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
組成式:C19 H19 N O3
SMILES:C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O
InChi:InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
定義日:2016-12-22
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde
85P
85P
表記:2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
組成式:C16 H9 Cl F N O5 S
SMILES:c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O
InChi:InChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)
定義日:2017-01-05
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
8D4
8D4
表記:5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
組成式:C9 H7 N3 O2
SMILES:OC(=O)c2c(c1ccccc1)nnn2
InChi:InChI=1S/C9H7N3O2/c13-9(14)8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12)
定義日:2017-01-19
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
R92
R92
表記:4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
組成式:C15 H15 Cl N2 O4 S
SMILES:C[CH](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O
InChi:InChI=1S/C15H15ClN2O4S/c1-9(11-4-2-3-5-13(11)19)18-15(20)10-6-7-12(16)14(8-10)23(17,21)22/h2-9,19H,1H3,(H,18,20)(H2,17,21,22)/t9-/m0/s1
定義日:2017-05-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
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
WVV
WVV
表記:3-(2-fluorophenyl)benzoic acid
組成式:C13 H9 F O2
SMILES:OC(=O)c1cccc(c1)c2ccccc2F
InChi:InChI=1S/C13H9FO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)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-(2-fluorophenyl)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
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
V7V
V7V
表記:3-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
組成式:C14 H10 N4 O2
SMILES:OC(=O)c1cccc(c1)c2cccc(c2)c3[nH]nnn3
InChi:InChI=1S/C14H10N4O2/c19-14(20)12-6-2-4-10(8-12)9-3-1-5-11(7-9)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-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid

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