18735245
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13.4028
9.2157
9.9577
7.6279
13.6119
6.393
4.6982
9.2157
5.5443
7.6279
11.6803
12.5938
11.5757
12.3847
13.4028
13.2983
10.8712
10.9758
10.1667
10.1667
8.6279
10.9758
4.5981
4.5981
6.1279
5.5443
3.732
3.732
7.1279
2.866
10.8712
11.8893
5.855
2.866
3.732
3.232
12.6983
11.6803
2
12.5938
5.6487
9.8532
14.4209
11.1139
11.3039
12.2471
13.0398
10.9797
12.7314
11.9388
13.6746
13.9988
13.9168
13.4483
10.5994
10.2753
11.2476
11.5717
7.3179
5.7369
6.3429
5.2359
11.9541
2.3291
3.112
3.732
4.352
3.769
2.922
2.6951
1.69
1.4631
2.31
11.6154
9.2366
9.7884
10.4698
6.9824
14.0565
14.9225
14.7853
-3.2432
0.417
-2.8811
1.34
-1.2541
3.8756
3.5184
-1.201
1.2787
-0.392
2.2781
1.8713
3.2726
3.8604
2.4591
3.4536
1.6903
0.6958
0.108
-0.892
-0.392
-1.4798
0.974
-0.026
0.474
-0.3307
-0.526
1.474
0.474
-0.026
-2.4743
-1.0731
2.2292
0.974
-1.526
2.34
-1.6609
-3.0621
-0.526
-2.6554
3.2078
-3.8756
-1.8419
2.5302
3.8298
1.3573
1.4406
3.1017
4.3744
4.2911
1.9019
2.63
3.4104
4.0552
2.2475
1.5194
0.1385
0.8666
-0.929
-0.9201
1.8467
2.2628
-0.4565
1.284
-1.526
-2.146
-1.526
2.65
2.877
2.03
0.0109
-0.836
-1.0629
-3.6787
-3.8108
-4.4922
-3.9404
3.683
-2.3435
-2.2063
-1.3403
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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
956
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7901D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09ECD000341001A08009A00068200341000000000000000
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]-4,5,7-trimethyl-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]-4,5,7-trimethyl-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]-4,5,7-trimethylindol-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]-4,5,7-trimethyl-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]-4,5,7-trimethyl-indol-1-yl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C33H38ClN3O5S/c1-18-13-19(2)31-22(20(18)3)14-25(37(31)17-29(38)39)32(40)36-33-35-30(23-15-27(42-5)24(34)16-26(23)41-4)28(43-33)12-11-21-9-7-6-8-10-21/h13-16,21H,6-12,17H2,1-5H3,(H,38,39)(H,35,36,40)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
XQCMLNDOJVUSJD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
8.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
623.22207
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C33H38ClN3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
624.18992
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C2C(=C1C)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C2C(=C1C)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
131
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
623.22207
43
0
0
0
0
0
0
0
1
14