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0MX
0MX
Name:N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide
Formula:C24 H17 Cl N4 O4 S
SMILES:O=C(Nc3nnc4ccc(c2ccc(NS(=O)(=O)c1cccc(Cl)c1)cc2)cc34)c5occc5
InChi:InChI=1S/C24H17ClN4O4S/c25-17-3-1-4-19(14-17)34(31,32)29-18-9-6-15(7-10-18)16-8-11-21-20(13-16)23(28-27-21)26-24(30)22-5-2-12-33-22/h1-14,29H,(H2,26,27,28,30)
Definition date:2012-03-09
Last modified:2012-09-28
Release date:2012-09-28
Identifier:N-[5-(4-{[(3-chlorophenyl)sulfonyl]amino}phenyl)-1H-indazol-3-yl]furan-2-carboxamide
0MY
0MY
Name:N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
Formula:C19 H15 Cl N4 O2 S
SMILES:Clc1cccc(c1)S(=O)(=O)Nc4ccc(c2cc3c(cc2)nnc3N)cc4
InChi:InChI=1S/C19H15ClN4O2S/c20-14-2-1-3-16(11-14)27(25,26)24-15-7-4-12(5-8-15)13-6-9-18-17(10-13)19(21)23-22-18/h1-11,24H,(H3,21,22,23)
Definition date:2012-03-09
Last modified:2012-09-28
Release date:2012-09-28
Identifier:N-[4-(3-amino-1H-indazol-5-yl)phenyl]-3-chlorobenzenesulfonamide
0UP
0UP
Name:4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol
Formula:C24 H32 F N3 O4 S
SMILES:Fc4cccc(N3C1(CCN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(=O)=O)c4
InChi:InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1
Definition date:2012-06-21
Last modified:2012-09-28
Release date:2012-09-28
Identifier:4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol
0UQ
0UQ
Name:(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
Formula:C24 H32 F N3 O3 S
SMILES:Fc4cccc(N3C1(CCN(C(C)C1)Cc2cccc(OC(C)C)c2)CN(C)S3(=O)=O)c4
InChi:InChI=1S/C24H32FN3O3S/c1-18(2)31-23-10-5-7-20(13-23)16-27-12-11-24(15-19(27)3)17-26(4)32(29,30)28(24)22-9-6-8-21(25)14-22/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3/t19-,24+/m0/s1
Definition date:2012-06-21
Last modified:2012-09-28
Release date:2012-09-28
Identifier:(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
LUO
LUO
Name:N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide
Formula:C22 H22 N6 O3
SMILES:O=C(Nc1ccc(OC)cc1)C(NC2=Nc3c(C(=O)N2)cnn3c4ccccc4C)C
InChi:InChI=1S/C22H22N6O3/c1-13-6-4-5-7-18(13)28-19-17(12-23-28)21(30)27-22(26-19)24-14(2)20(29)25-15-8-10-16(31-3)11-9-15/h4-12,14H,1-3H3,(H,25,29)(H2,24,26,27,30)/t14-/m0/s1
Definition date:2012-09-12
Last modified:2012-09-28
Release date:2012-09-28
Identifier:N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide
1LH
1LH
Name:(2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
Formula:C21 H29 Cl F N3 O2
SMILES:Clc2ccc(c(F)c2Oc1ccccc1)C([NH2+]C(C)CC(=O)NCC[NH3+])CC
InChi:InChI=1S/C21H27ClFN3O2/c1-3-18(26-14(2)13-19(27)25-12-11-24)16-9-10-17(22)21(20(16)23)28-15-7-5-4-6-8-15/h4-10,14,18,26H,3,11-13,24H2,1-2H3,(H,25,27)/p+2/t14-,18+/m0/s1
Definition date:2012-08-16
Last modified:2012-09-28
Release date:2012-09-28
Identifier:(2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium
9PQ
9PQ
Name:4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
Formula:C24 H26 N2 O3
SMILES:O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2ccc3CO)cc4
InChi:InChI=1S/C24H26N2O3/c27-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)25-11-12-26-13-15-29-16-14-26/h1-10,27H,11-17H2,(H,25,28)
Definition date:2012-03-29
Last modified:2012-09-28
Release date:2012-09-28
Identifier:4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
596
596
Name:(2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one
Formula:C22 H22 N4 O3
SMILES:O=C1c4ccc(OC)c(c4O/C1=Cc3nnc2ccccc23)CN5CCNCC5
InChi:InChI=1S/C22H22N4O3/c1-28-19-7-6-15-21(27)20(12-18-14-4-2-3-5-17(14)24-25-18)29-22(15)16(19)13-26-10-8-23-9-11-26/h2-7,12,23H,8-11,13H2,1H3,(H,24,25)/b20-12-
Definition date:2011-11-30
Last modified:2012-09-28
Release date:2012-09-28
Identifier:(2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one
387
387
Name:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea
Formula:C17 H19 Cl2 N3 O2
SMILES:Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2cccc(O)c2
InChi:InChI=1S/C17H19Cl2N3O2/c18-13-7-12(8-14(19)9-13)11-20-5-2-6-21-17(24)22-15-3-1-4-16(23)10-15/h1,3-4,7-10,20,23H,2,5-6,11H2,(H2,21,22,24)
Definition date:2011-10-07
Last modified:2012-09-28
Release date:2012-09-28
Identifier:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea
392
392
Name:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea
Formula:C17 H19 Cl2 N3 O2
SMILES:Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2O
InChi:InChI=1S/C17H19Cl2N3O2/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17(24)22-15-4-1-2-5-16(15)23/h1-2,4-5,8-10,20,23H,3,6-7,11H2,(H2,21,22,24)
Definition date:2011-10-10
Last modified:2012-09-28
Release date:2012-09-28
Identifier:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea
415
415
Name:1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea
Formula:C18 H22 Cl N3 O2
SMILES:Clc1cc(cc(OC)c1)CNCCCNC(=O)Nc2ccccc2
InChi:InChI=1S/C18H22ClN3O2/c1-24-17-11-14(10-15(19)12-17)13-20-8-5-9-21-18(23)22-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13H2,1H3,(H2,21,22,23)
Definition date:2011-10-10
Last modified:2012-09-28
Release date:2012-09-28
Identifier:1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea
43E
43E
Name:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea
Formula:C15 H17 Cl2 N3 O S
SMILES:O=C(NCCCNCc1cc(Cl)cc(Cl)c1)Nc2ccsc2
InChi:InChI=1S/C15H17Cl2N3OS/c16-12-6-11(7-13(17)8-12)9-18-3-1-4-19-15(21)20-14-2-5-22-10-14/h2,5-8,10,18H,1,3-4,9H2,(H2,19,20,21)
Definition date:2011-10-10
Last modified:2012-09-28
Release date:2012-09-28
Identifier:1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-thiophen-3-ylurea
44F
44F
Name:1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea
Formula:C16 H20 Cl N3 O2 S
SMILES:O=C(NCCCNCc1cc(OC)cc(Cl)c1)Nc2ccsc2
InChi:InChI=1S/C16H20ClN3O2S/c1-22-15-8-12(7-13(17)9-15)10-18-4-2-5-19-16(21)20-14-3-6-23-11-14/h3,6-9,11,18H,2,4-5,10H2,1H3,(H2,19,20,21)
Definition date:2011-10-10
Last modified:2012-09-28
Release date:2012-09-28
Identifier:1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-thiophen-3-ylurea
H89
H89
Name:6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:C26 H20 N4 O3
SMILES:O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(OCc4ccccc4)cc5
InChi:InChI=1S/C26H20N4O3/c31-26(32)22-14-24(20-6-8-21(9-7-20)33-17-19-4-2-1-3-5-19)29-25-23(22)15-28-30(25)16-18-10-12-27-13-11-18/h1-15H,16-17H2,(H,31,32)
Definition date:2011-09-30
Last modified:2012-09-28
Release date:2012-09-28
Identifier:6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
H90
H90
Name:6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:C26 H18 N4 O3
SMILES:O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(C(=O)c4ccccc4)cc5
InChi:InChI=1S/C26H18N4O3/c31-24(19-4-2-1-3-5-19)20-8-6-18(7-9-20)23-14-21(26(32)33)22-15-28-30(25(22)29-23)16-17-10-12-27-13-11-17/h1-15H,16H2,(H,32,33)
Definition date:2011-09-30
Last modified:2012-09-28
Release date:2012-09-28
Identifier:6-(4-benzoylphenyl)-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
DJL
DJL
Name:(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
Formula:C15 H16 Cl F N O
SMILES:Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC
InChi:InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/p+1/t13-/m1/s1
Definition date:2012-08-16
Last modified:2012-09-28
Release date:2012-09-28
Identifier:(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
0N3
0N3
Name:3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
Formula:C9 H12 B N O6 S
SMILES:O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O
InChi:InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)
Definition date:2012-03-13
Last modified:2012-09-21
Release date:2012-09-21
Identifier:3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
0N4
0N4
Name:[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Formula:C8 H10 B N5 O4 S
SMILES:O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14)
Definition date:2012-03-13
Last modified:2012-09-21
Release date:2012-09-21
Identifier:[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
0NA
0NA
Name:[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
Formula:C7 H9 B N6 O4 S
SMILES:O=S(=O)(c2cnc(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14)
Definition date:2012-03-16
Last modified:2012-09-21
Release date:2012-09-21
Identifier:[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
0NB
0NB
Name:[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Formula:C8 H9 B Cl N5 O4 S
SMILES:O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C8H9BClN5O4S/c10-7-3-5(20(18,19)11-4-9(16)17)1-2-6(7)8-12-14-15-13-8/h1-3,11,16-17H,4H2,(H,12,13,14,15)
Definition date:2012-03-16
Last modified:2012-09-21
Release date:2012-09-21
Identifier:[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
0ND
0ND
Name:[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Formula:C8 H9 B Cl N5 O4 S
SMILES:O=S(=O)(c2c(Cl)cc(c1nnnn1)cc2)NCB(O)O
InChi:InChI=1S/C8H9BClN5O4S/c10-6-3-5(8-12-14-15-13-8)1-2-7(6)20(18,19)11-4-9(16)17/h1-3,11,16-17H,4H2,(H,12,13,14,15)
Definition date:2012-03-16
Last modified:2012-09-21
Release date:2012-09-21
Identifier:[({[2-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
0NE
0NE
Name:[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
Formula:C9 H9 B F3 N5 O4 S
SMILES:O=S(=O)(c2c(cc(c1nnnn1)cc2)C(F)(F)F)NCB(O)O
InChi:InChI=1S/C9H9BF3N5O4S/c11-9(12,13)6-3-5(8-15-17-18-16-8)1-2-7(6)23(21,22)14-4-10(19)20/h1-3,14,19-20H,4H2,(H,15,16,17,18)
Definition date:2012-03-16
Last modified:2012-09-21
Release date:2012-09-21
Identifier:[({[4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]boronic acid
0NG
0NG
Name:({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
Formula:C2 H7 B Cl N O4 S
SMILES:ClCS(=O)(=O)NCB(O)O
InChi:InChI=1S/C2H7BClNO4S/c4-2-10(8,9)5-1-3(6)7/h5-7H,1-2H2
Definition date:2012-03-16
Last modified:2012-09-21
Release date:2012-09-21
Identifier:({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
0SA
0SA
Name:undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
Formula:C23 H44 O10 S
SMILES:S(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
InChi:InChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-10-11-34-23-20(30)18(28)21(15(13-25)32-23)33-22-19(29)17(27)16(26)14(12-24)31-22/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23+/m1/s1
Definition date:2012-05-18
Last modified:2012-09-21
Release date:2012-09-21
Identifier:undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside
0VK
0VK
Name:3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol
Formula:C30 H38 O4
SMILES:O(c1cc(c(cc1)C)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO
InChi:InChI=1S/C30H38O4/c1-5-8-23-16-26(30(33,6-2)7-3)12-14-28(23)29-17-27(13-9-21(29)4)34-20-22-10-11-24(18-31)25(15-22)19-32/h9-17,31-33H,5-8,18-20H2,1-4H3
Definition date:2012-07-12
Last modified:2012-09-21
Release date:2012-09-21
Identifier:3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol

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数据于2024-08-07公开中

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