9916949
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5
255
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14.2688
10.0817
10.8237
14.4779
8.4939
2.866
6.3638
5.0746
10.0817
8.4939
6.4103
12.5463
13.4598
12.4417
13.2508
14.2688
14.1643
11.7373
11.8418
11.0328
11.0328
9.4939
11.8418
11.7373
12.7553
6.9939
7.9939
5.4641
5.4641
6.4103
13.5644
12.5463
6.721
13.4598
4.5981
4.5981
3.732
3.732
6.0531
10.7192
15.2869
2
11.9799
13.1131
13.9058
12.17
11.8458
14.5406
14.8648
13.5975
12.8048
14.7828
14.3143
11.4655
11.1413
12.1136
12.4378
8.1839
12.8201
6.6029
12.4815
7.2679
7.1035
4.5981
4.5981
3.1951
10.1026
10.6544
11.3358
14.9225
15.7885
15.6513
5.9497
2.31
1.4631
1.69
-3.4981
0.162
-3.136
-1.5091
1.085
-0.781
3.6691
2.5124
-1.456
-0.647
1.0238
2.0231
1.6164
3.0176
3.6054
2.2041
3.1987
1.4353
0.4408
-0.147
-1.147
-0.647
-1.7348
-2.7293
-1.328
0.219
0.219
0.719
-0.281
-0.5857
-1.9158
-3.3171
1.9743
-2.9104
1.219
-0.781
-0.281
0.719
2.7186
-4.1306
-2.0969
-0.281
2.2753
1.1024
1.1857
3.5749
2.8467
1.6469
2.375
4.1194
4.0361
3.1554
3.8002
1.9926
1.2644
-0.1165
0.6117
-1.1839
-0.7114
-1.175
-3.9337
1.6823
2.4622
1.839
-1.401
1.029
-4.0658
-4.7472
-4.1954
-2.5985
-2.4613
-1.5953
4.1306
0.256
0.029
-0.8179
8
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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
912
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
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
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07B3800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8D9F39E05400101000A08000A80020200141000000000000000
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]-5-methoxy-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]-5-methoxy-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]-5-methoxyindol-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]-5-methoxy-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]-5-methoxy-indol-1-yl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C31H34ClN3O6S/c1-39-20-10-11-23-19(13-20)14-24(35(23)17-28(36)37)30(38)34-31-33-29(21-15-26(41-3)22(32)16-25(21)40-2)27(42-31)12-9-18-7-5-4-6-8-18/h10-11,13-16,18H,4-9,12,17H2,1-3H3,(H,36,37)(H,33,34,38)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HYGJUCCSZDXPRF-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
611.185685
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C31H34ClN3O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
612.13616
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC2=C(C=C1)N(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
COC1=CC2=C(C=C1)N(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
140
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
611.185685
42
0
0
0
0
0
0
0
1
3