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6.1105
12.5267
10.8803
5.5714
2.4067
4.6215
11.2375
7.5887
6.2038
11.2375
10.2913
11.8211
10.2913
9.4252
9.4252
8.5592
8.5592
11.5481
7.6932
6.7796
6.6105
12.8373
4.8025
5.2092
3.808
5.3903
4.9836
3.4013
3.989
5.1646
2
10.9865
11.7749
12.282
12.282
9.4252
9.4252
8.0223
6.6507
6.5682
13.4266
13.0299
12.248
3.4436
6.0069
3.7369
4.5982
4.9124
5.731
1.4336
1.7478
2.5664
0.9972
4.2951
4.8332
-4.332
-2.9231
-0.0779
3.1383
0.3391
-0.7824
1.5289
1.8336
2.3336
2.8336
1.3336
3.3336
1.8336
2.8336
4.0888
1.3336
1.7403
0.1312
5.2456
-1.8005
-0.8869
-1.905
-2.6095
-3.523
-2.8185
-3.6276
-5.2456
-3.8366
0.962
1.2196
1.9189
2.7483
0.7136
3.9536
3.1436
2.3468
-1.284
5.053
5.8349
5.4382
-1.4034
-2.5447
-4.194
-4.9934
-5.812
-5.4978
-3.5844
-4.403
-4.0888
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
641
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B3800400000000000000000000000000162C0000030600000000000005801D000001E04100000000C0CC5DE06B3DF93C81408AC0325727C0082F8A9652A390988353E6CD88C27B2E4BD9B8431286DC717C8E9A7BAE8DC8E08000308000200001000061000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 5-[2-[(3,5-dimethoxybenzoyl)amino]thiazol-4-yl]indoline-1-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[2-[[(3,5-dimethoxyphenyl)-oxomethyl]amino]-4-thiazolyl]-2,3-dihydroindole-1-carboxylic acid methyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 5-[2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl 5-[2-[(3,5-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[2-[(3,5-dimethoxybenzoyl)amino]thiazol-4-yl]indoline-1-carboxylic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C22H21N3O5S/c1-28-16-9-15(10-17(11-16)29-2)20(26)24-21-23-18(12-31-21)13-4-5-19-14(8-13)6-7-25(19)22(27)30-3/h4-5,8-12H,6-7H2,1-3H3,(H,23,24,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KWSPRHHPERYLPT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.120192
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C22H21N3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.48424
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)N(CC4)C(=O)OC)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)C3=CC4=C(C=C3)N(CC4)C(=O)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
118
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
439.120192
31
0
0
0
0
0
0
0
1
3