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12.5368
8.3497
9.0917
12.7458
6.7619
3.9174
2.6282
8.3497
6.7619
4.6783
10.0052
10.8142
9.0917
10.1097
8.9871
10.7097
9.7962
9.3007
11.0233
9.3007
7.7619
10.1097
10.0052
11.0233
5.2619
6.2619
4.9889
3.732
4.3211
11.8323
10.8142
3.732
4.6783
4.6318
11.7278
3.9639
2.866
2.866
4.2746
2
2
8.9871
13.5549
3.6067
10.5716
8.4732
8.9417
11.086
11.4102
10.1745
8.7154
8.3912
11.3282
10.8597
10.1429
9.3502
10.7711
11.5897
11.2755
6.4519
11.0881
5.5359
5.3715
3.7742
3.9385
10.7494
4.8709
5.1787
5.0143
3.417
3.5814
2.866
2.866
4.8215
4.6571
1.4631
1.4631
8.3705
8.9223
9.6037
13.1904
14.0565
13.9193
3.5033
-5.193
-1.5328
-4.8309
-3.2039
-0.6098
5.3639
4.2072
-3.1508
-2.3418
-0.6711
-0.2595
0.3283
0.1472
-1.254
1.1417
1.3228
1.7295
-1.8418
-1.6608
-2.8418
-2.3418
-3.4296
-4.4241
-3.0229
-1.4758
-1.4758
0.2795
-0.9758
1.0238
-3.6107
-5.0119
-1.9758
-2.2805
1.9743
-4.6052
2.7186
-0.4758
-2.4758
3.6691
-0.9758
-1.9758
-5.8254
-3.7917
4.4134
-0.5117
0.1905
-0.4544
-0.229
0.4992
-1.8706
1.699
0.9708
1.2795
1.9244
2.2435
2.1602
-2.2272
-1.913
-1.0944
-2.8788
-2.4063
-0.0126
0.7674
1.3158
0.5359
-5.6285
-2.8698
1.6823
2.4622
3.0106
2.2307
0.1442
-3.0958
3.3771
4.157
-0.6658
-2.2858
-5.7606
-6.442
-5.8902
-4.2933
-4.1561
-3.2901
5.8254
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
941
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
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7909D835BE6FD88C66F3E5BFBB9471286EC113C8E9A7F8C9F09E85000101000A08000A00020200141000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(1-cyclohexylethyl)thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(1-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-1-indolyl]hexanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(1-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(1-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(1-cyclohexylethyl)thiazol-2-yl]carbamoyl]indol-1-yl]hexanoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C34H40ClN3O5S/c1-21(22-12-6-4-7-13-22)32-31(24-19-29(43-3)25(35)20-28(24)42-2)36-34(44-32)37-33(41)27-18-23-14-9-10-15-26(23)38(27)17-11-5-8-16-30(39)40/h9-10,14-15,18-22H,4-8,11-13,16-17H2,1-3H3,(H,39,40)(H,36,37,41)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FJVCPESVYDRHGT-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
637.23772
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C34H40ClN3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
638.2165
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C1CCCCC1)C2=C(N=C(S2)NC(=O)C3=CC4=CC=CC=C4N3CCCCCC(=O)O)C5=CC(=C(C=C5OC)Cl)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C1CCCCC1)C2=C(N=C(S2)NC(=O)C3=CC4=CC=CC=C4N3CCCCCC(=O)O)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
637.23772
44
1
0
1
0
0
0
0
1
3