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12.5368
8.3497
11.1278
6.7619
10.7097
5.527
3.8322
8.3497
4.6783
6.7619
10.8142
10.7097
11.7278
11.5187
12.5368
12.4323
10.0052
10.1097
9.3007
9.3007
7.7619
10.1097
3.732
5.2619
3.732
11.0233
4.6783
6.2619
10.0052
2.866
2.866
4.9889
2
2
10.8142
11.8323
2.366
2.866
11.7278
4.7827
12.0414
11.5187
10.879
10.1137
10.4379
12.1738
11.3811
11.0727
11.8654
13.1328
12.8086
12.5823
13.0507
9.4092
9.7334
10.7057
10.3815
6.4519
4.8709
9.4388
5.4768
4.3698
1.4631
1.4631
12.3987
2.903
2.056
1.8291
2.246
2.866
3.486
11.7892
12.6078
12.2935
6.1163
11.8831
12.0203
11.1543
2.8435
-0.8166
-0.3211
1.7244
3.657
4.26
3.9028
0.8014
1.6631
-0.0076
-2.6777
-3.6722
-2.271
-4.26
-2.8588
-3.8533
-2.0899
-1.0954
-0.5076
0.4924
-0.0076
1.0802
1.3584
0.8584
0.3584
0.6734
0.0537
0.8584
2.0747
1.8584
-0.1416
2.6137
1.3584
0.3584
2.6625
1.2612
2.7244
-1.1416
2.2557
3.5922
-0.7278
4.2448
-2.0611
-3.5013
-4.2295
-1.8403
-1.757
-4.6907
-4.774
-3.0296
-2.3015
-4.4549
-3.81
-1.919
-2.6472
-1.2663
-0.5381
-0.5446
-0.5356
2.3269
2.2311
2.6472
1.6684
0.0484
1.009
3.0344
3.2614
2.4144
-1.1416
-1.7616
-1.1416
-1.2942
-0.98
-0.1614
4.0674
3.7432
4.6092
4.7464
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
925
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
00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09EC5000341001A08008A00068200341000000000000000
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]-4,7-dimethyl-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]-4,7-dimethyl-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]-4,7-dimethylindol-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]-4,7-dimethyl-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]-4,7-dimethyl-indol-1-yl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C32H36ClN3O5S/c1-18-10-11-19(2)30-21(18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)13-12-20-8-6-5-7-9-20/h10-11,14-16,20H,5-9,12-13,17H2,1-4H3,(H,37,38)(H,34,35,39)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PQAPEXJKQQHFKZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
8.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
609.20642
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C32H36ClN3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
610.16334
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C2C=C(N(C2=C(C=C1)C)CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C2C=C(N(C2=C(C=C1)C)CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC
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
609.20642
42
0
0
0
0
0
0
0
1
14