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DZV
DZV
Name:4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
Formula: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
Definition date:2017-11-19
Last modified:2018-01-12
Release date:2018-01-17
Identifier:4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
83S
83S
Name:5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
Formula: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
Definition date:2016-12-22
Last modified:2018-01-12
Release date:2018-01-17
Identifier:4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde
85P
85P
Name:2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
Formula: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)
Definition date:2017-01-05
Last modified:2018-01-12
Release date:2018-01-17
Identifier:2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
8D4
8D4
Name:5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
Formula: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)
Definition date:2017-01-19
Last modified:2018-01-12
Release date:2018-01-17
Identifier:5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
8TW
8TW
Name:(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid
Formula:C7 H8 Cl2 O4 S
SMILES:OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)Cl
InChi:InChI=1S/C7H8Cl2O4S/c8-6(9)4-3(7(6,12)13)2(1-14-4)5(10)11/h1-4,12-14H,(H,10,11)/t2-,3-,4+/m1/s1
Definition date:2017-03-08
Last modified:2018-01-12
Release date:2018-01-17
Identifier:(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid
R92
R92
Name:4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
Formula: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
Definition date:2017-05-11
Last modified:2018-01-12
Release date:2018-01-17
Identifier:4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
RA9
RA9
Name:2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide
Formula: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)
Definition date:2017-05-11
Last modified:2018-01-12
Release date:2018-01-17
Identifier:2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide
6TV
6TV
Name:~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
Formula: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
Definition date:2016-06-22
Last modified:2018-01-12
Release date:2018-01-17
Identifier:~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
6TX
6TX
Name:2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
Formula: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
Definition date:2016-06-22
Last modified:2018-01-12
Release date:2018-01-17
Identifier:2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
6TY
6TY
Name:5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
Formula: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
Definition date:2016-06-22
Last modified:2018-01-12
Release date:2018-01-17
Identifier:5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
9DE
9DE
Name:4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
Formula: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)
Definition date:2017-05-10
Last modified:2018-01-12
Release date:2018-01-17
Identifier:4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide
9DH
9DH
Name:2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
Formula: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)
Definition date:2017-05-10
Last modified:2018-01-12
Release date:2018-01-17
Identifier:2-[methyl(phenyl)amino]-~{N}-(4-sulfamoylphenyl)ethanamide
9E1
9E1
Name:2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
Formula: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)
Definition date:2017-04-21
Last modified:2018-01-12
Release date:2018-01-17
Identifier:2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
9E2
9E2
Name:2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
Formula: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)
Definition date:2017-05-11
Last modified:2018-01-12
Release date:2018-01-17
Identifier:2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide
9E4
9E4
Name: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
Formula: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)
Definition date:2017-04-21
Last modified:2018-01-12
Release date:2018-01-17
Identifier: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
Name:3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
Formula: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)
Definition date:2017-05-11
Last modified:2018-01-12
Release date:2018-01-17
Identifier:3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
9E8
9E8
Name:1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
Formula: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)
Definition date:2017-05-11
Last modified:2018-01-12
Release date:2018-01-17
Identifier:1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
9EB
9EB
Name:4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
Formula: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
Definition date:2017-05-11
Last modified:2018-01-12
Release date:2018-01-17
Identifier:4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
9HK
9HK
Name:4-[(4-nitrophenyl)methyl]benzenesulfonamide
Formula: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)
Definition date:2017-05-20
Last modified:2018-01-12
Release date:2018-01-17
Identifier:4-[(4-nitrophenyl)methyl]benzenesulfonamide
9XT
9XT
Name:3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
Formula:C16 H15 N7 O
SMILES:Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
InChi:InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
Definition date:2017-07-28
Last modified:2018-01-12
Release date:2018-01-17
Identifier:3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
9XW
9XW
Name:~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
Formula:C19 H26 N4 O4 S
SMILES:COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
InChi:InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
Definition date:2017-07-28
Last modified:2018-01-12
Release date:2018-01-17
Identifier:~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
9Y1
9Y1
Name:2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
Formula:C14 H7 F4 N3 O2 S
SMILES:c3(F)ccc(c2nn(c1nc(cs1)C(O)=O)c(C(F)(F)F)c2)cc3
InChi:InChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)
Definition date:2017-06-26
Last modified:2018-01-12
Release date:2018-01-17
Identifier:2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
9Y2
9Y2
Name:4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
Formula:C16 H17 F2 N3 O2 S
SMILES:CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2sccn2
InChi:InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
Definition date:2017-07-28
Last modified:2018-01-12
Release date:2018-01-17
Identifier:4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
9Y7
9Y7
Name:2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Formula:C20 H14 F2 N4 O5 S2
SMILES:c2(Cc1ccc(S(N)(=O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n4)C(=O)O
InChi:InChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,27H,7H2,(H,28,29)(H2,23,30,31)
Definition date:2017-06-26
Last modified:2018-01-12
Release date:2018-01-17
Identifier:2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
9YA
9YA
Name:2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Formula:C30 H26 N4 O4 S2
SMILES:c1(cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3CC3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6
InChi:InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
Definition date:2017-06-26
Last modified:2018-01-12
Release date:2018-01-17
Identifier:2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

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数据于2024-07-17公开中

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