9916633
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12.5368
8.3497
9.0917
6.7619
12.7458
5.527
3.8322
8.3497
6.7619
4.6783
10.8142
11.7278
10.7097
11.5187
12.5368
12.4323
10.0052
10.1097
9.3007
9.3007
7.7619
10.1097
10.0052
5.2619
3.732
11.0233
3.732
6.2619
4.6783
2.866
4.9889
11.8323
10.8142
2.866
11.7278
2
2
2.366
4.7827
8.9871
13.5549
10.879
11.3811
12.1738
10.4379
10.1137
12.8086
13.1328
11.8654
11.0727
13.0507
12.5823
9.7334
9.4092
10.3815
10.7057
6.4519
11.0881
4.8709
5.4768
4.3698
10.7494
2.866
1.4631
1.4631
2.903
2.056
1.8291
8.3705
8.9223
9.6037
13.1904
14.0565
13.9193
5.3992
-3.5465
0.1136
-3.1844
1.0367
-1.5575
3.5723
3.2151
-1.5044
-0.6954
0.9754
1.9747
1.568
2.9692
3.557
2.1558
3.1503
1.3869
0.3924
-0.1954
-1.1954
-0.6954
-1.7832
-2.7777
0.1707
0.6707
-1.3764
-0.3293
0.1707
-0.6341
1.1707
1.9259
-1.9642
-3.3655
-0.8293
-2.9587
0.6707
-0.3293
2.0367
2.9044
-4.1789
-2.1452
1.3581
1.054
1.1373
3.5265
2.7984
1.5985
2.3267
4.071
3.9877
3.107
3.7519
1.9442
1.216
-0.1648
0.5633
-1.2323
-0.7598
-1.2234
1.5434
1.9594
-3.9821
-1.4493
0.9807
-0.6393
2.3467
2.5736
1.7267
-4.1141
-4.7955
-4.2437
-2.6468
-2.5097
-1.6437
4.1789
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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
894
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
00000371F07B3800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09E05000301000A08000A00060200141000000000000000
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]-7-methyl-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]-7-methyl-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]-7-methylindol-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]-7-methyl-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]-7-methyl-indol-1-yl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C31H34ClN3O5S/c1-18-8-7-11-20-14-23(35(29(18)20)17-27(36)37)30(38)34-31-33-28(21-15-25(40-3)22(32)16-24(21)39-2)26(41-31)13-12-19-9-5-4-6-10-19/h7-8,11,14-16,19H,4-6,9-10,12-13,17H2,1-3H3,(H,36,37)(H,33,34,38)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MFWRPGPURWSDCK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
8.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
595.19077
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C31H34ClN3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
596.13676
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=CC2=C1N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)CC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=CC2=C1N(C(=C2)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)CC(=O)O
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
595.19077
41
0
0
0
0
0
0
0
1
3