22612662
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5
255
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14.2688
10.0817
12.8599
8.4939
12.4417
4.5981
2.866
6.3638
5.0746
10.0817
8.4939
6.4103
12.5463
12.4417
13.4598
14.2688
13.2508
14.1643
11.7373
11.8418
11.0328
11.0328
9.4939
11.8418
12.7553
11.7373
6.9939
7.9939
5.4641
5.4641
6.4103
12.5463
13.5644
6.721
4.5981
13.4598
4.5981
3.732
3.732
6.0531
13.7734
13.2508
3.732
2
12.6111
11.8458
12.17
13.9058
13.1131
12.8048
13.5975
14.8648
14.5406
14.3143
14.7828
11.1413
11.4655
12.4378
12.1136
8.1839
11.1709
6.6029
14.1308
7.1035
7.2679
4.5981
3.1951
13.5212
14.3398
14.0256
4.042
3.1951
3.422
13.6152
13.7524
12.8863
1.69
1.4631
2.31
5.9497
3.1137
-0.5464
-0.0509
-1.4695
3.9272
1.3966
0.3966
-4.0535
-2.8968
1.0716
0.2626
-1.4082
-2.4075
-3.402
-2.0008
-2.5886
-3.9898
-3.5831
-1.8197
-0.8252
-0.2374
0.7626
0.2626
1.3504
0.9436
2.3449
-0.6034
-0.6034
-1.1034
-0.1034
0.2013
2.9327
1.5314
-2.3587
0.3966
2.5259
-1.6034
-0.1034
-1.1034
-3.103
-0.4576
4.515
1.8966
-0.1034
-1.7909
-3.2311
-3.9593
-1.5701
-1.4868
-4.4205
-4.5038
-2.7594
-2.0313
-4.1847
-3.5398
-1.6488
-2.377
-0.9961
-0.2679
0.7995
2.5971
0.7906
1.2792
-2.8466
-2.0667
-2.2234
-1.4134
-1.024
-0.7098
0.1088
2.4335
2.2066
1.3596
4.0134
4.8794
5.0166
0.4335
-0.4134
-0.6404
-4.515
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
961
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BEEFD88F66F3E5BEBB94312A6EC11BDAE9A7F8DDF3DE05400103000A48000A80020600149000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-4,5-dimethoxy-indol-1-yl]acetic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-4,5-dimethoxy-1-indolyl]acetic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4,5-dimethoxyindol-1-yl]acetic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-4,5-dimethoxy-indol-1-yl]ethanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-4,5-dimethoxy-indol-1-yl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C32H36ClN3O7S/c1-40-24-12-11-22-19(30(24)43-4)14-23(36(22)17-28(37)38)31(39)35-32-34-29(20-15-26(42-3)21(33)16-25(20)41-2)27(44-32)13-10-18-8-6-5-7-9-18/h11-12,14-16,18H,5-10,13,17H2,1-4H3,(H,37,38)(H,34,35,39)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KNMAHODWYDYBNW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
7.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
641.196249
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C32H36ClN3O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
642.16214
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)CC(=O)O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C2=C(C=C1)N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)CC(=O)O)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
149
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
641.196249
44
0
0
0
0
0
0
0
1
3