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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
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
RA1
RA1
表記:2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide
組成式:C13 H10 Cl N3 O5 S
SMILES:N[S](=O)(=O)c1ccc(NC(=O)c2ccc(cc2Cl)[N+]([O-])=O)cc1
InChi:InChI=1S/C13H10ClN3O5S/c14-12-7-9(17(19)20)3-6-11(12)13(18)16-8-1-4-10(5-2-8)23(15,21)22/h1-7H,(H,16,18)(H2,15,21,22)
定義日:2017-05-10
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide
RA9
RA9
表記:2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide
組成式:C10 H11 N5 O3 S3
SMILES:Nc1sc(SCC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nn1
InChi:InChI=1S/C10H11N5O3S3/c11-9-14-15-10(20-9)19-5-8(16)13-6-1-3-7(4-2-6)21(12,17)18/h1-4H,5H2,(H2,11,14)(H,13,16)(H2,12,17,18)
定義日:2017-05-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide
CVV
CVV
表記:N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
組成式:C27 H27 I N2 O3
SMILES:N(C4C=CC1C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc(ccc7)I)=O
InChi:InChI=1S/C27H27IN2O3/c28-18-3-1-2-17(12-18)26(32)29-20-8-7-19-21-13-16-6-9-22(31)24-23(16)27(19,25(20)33-24)10-11-30(21)14-15-4-5-15/h1-3,6-9,12,15,19-21,25,31H,4-5,10-11,13-14H2,(H,29,32)/t19-,20+,21+,25-,27-/m0/s1
定義日:2017-10-04
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
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
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
9DE
9DE
表記:4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
組成式:C12 H11 Br N2 O4 S2
SMILES:N[S](=O)(=O)c1ccc(N[S](=O)(=O)c2ccc(Br)cc2)cc1
InChi:InChI=1S/C12H11BrN2O4S2/c13-9-1-5-12(6-2-9)21(18,19)15-10-3-7-11(8-4-10)20(14,16)17/h1-8,15H,(H2,14,16,17)
定義日:2017-05-10
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
9DH
9DH
表記:2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
組成式:C15 H17 N3 O3 S
SMILES:CN(CC(=O)Nc1ccc(cc1)[S](N)(=O)=O)c2ccccc2
InChi:InChI=1S/C15H17N3O3S/c1-18(13-5-3-2-4-6-13)11-15(19)17-12-7-9-14(10-8-12)22(16,20)21/h2-10H,11H2,1H3,(H,17,19)(H2,16,20,21)
定義日:2017-05-10
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
9E1
9E1
表記:2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
組成式:C18 H20 N6 O4 S
SMILES:n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S(=O)(=O)N)n3
InChi:InChI=1S/C18H20N6O4S/c1-11(2)24-10-20-23-17(24)14-5-4-6-16(21-14)22-18(25)13-9-12(29(19,26)27)7-8-15(13)28-3/h4-11H,1-3H3,(H2,19,26,27)(H,21,22,25)
定義日:2017-04-21
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
9E2
9E2
表記:2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
組成式:C12 H12 Cl N5 O5 S
SMILES:Cc1n(CC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nc(c1Cl)[N+]([O-])=O
InChi:InChI=1S/C12H12ClN5O5S/c1-7-11(13)12(18(20)21)16-17(7)6-10(19)15-8-2-4-9(5-3-8)24(14,22)23/h2-5H,6H2,1H3,(H,15,19)(H2,14,22,23)
定義日:2017-05-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
9E4
9E4
表記:4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
組成式:C20 H22 N6 O3
SMILES:n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(C(=O)NC)ccc2OC)n3
InChi:InChI=1S/C20H22N6O3/c1-12(2)26-11-22-25-18(26)15-6-5-7-17(23-15)24-20(28)14-10-13(19(27)21-3)8-9-16(14)29-4/h5-12H,1-4H3,(H,21,27)(H,23,24,28)
定義日:2017-04-21
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
9E5
9E5
表記:3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
組成式:C19 H20 N2 O4 S
SMILES:Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3ccc(cc3)[S](N)(=O)=O
InChi:InChI=1S/C19H20N2O4S/c1-11-4-9-16-13(3)18(25-17(16)12(11)2)19(22)21-10-14-5-7-15(8-6-14)26(20,23)24/h4-9H,10H2,1-3H3,(H,21,22)(H2,20,23,24)
定義日:2017-05-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
9E8
9E8
表記:1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
組成式:C15 H16 Cl N3 O3 S
SMILES:N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChi:InChI=1S/C15H16ClN3O3S/c16-12-3-5-13(6-4-12)19-15(20)18-10-9-11-1-7-14(8-2-11)23(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)
定義日:2017-05-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
9EB
9EB
表記:4-chloranyl-~{N}-[(1~{R})-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-/m1/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~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
9HK
9HK
表記:4-[(4-nitrophenyl)methyl]benzenesulfonamide
組成式:C13 H12 N2 O4 S
SMILES:N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1
InChi:InChI=1S/C13H12N2O4S/c14-20(18,19)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
定義日:2017-05-20
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-[(4-nitrophenyl)methyl]benzenesulfonamide
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
6TV
6TV
表記:~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
組成式:C14 H19 N3 O2 S
SMILES:CCCNCCN[S](=O)(=O)c1cccc2cnccc12
InChi:InChI=1S/C14H19N3O2S/c1-2-7-15-9-10-17-20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11,15,17H,2,7,9-10H2,1H3
定義日:2016-06-22
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
6TX
6TX
表記:2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
組成式:C14 H20 N3 O2 S
SMILES:CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12
InChi:InChI=1S/C14H19N3O2S/c1-2-9-17(10-7-15)20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11H,2,7,9-10,15H2,1H3/p+1
定義日:2016-06-22
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
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

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