9852211
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5
255
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13.4028
2
9.2157
11.9938
7.6279
11.5757
6.393
4.6982
9.2157
7.6279
5.5443
11.6803
11.5757
12.5938
13.4028
12.3847
13.2983
10.8712
10.9758
10.1667
10.1667
8.6279
10.9758
6.1279
11.8893
4.5981
10.8712
4.5981
7.1279
5.5443
3.732
5.855
11.6803
12.6983
3.732
12.5938
2.866
2.866
3.232
5.6487
12.9074
12.3847
11.1139
10.9797
11.3039
13.0398
12.2471
11.9388
12.7314
13.9988
13.6746
13.4483
13.9168
10.2753
10.5994
11.5717
11.2476
7.3179
10.3048
5.7369
6.3429
5.2359
13.2647
3.732
2.3291
3.769
2.922
2.6951
12.6552
13.4738
13.1596
12.7492
12.8863
12.0203
6.9824
2.8435
-0.1416
-0.8166
-0.3211
1.7244
3.657
4.26
3.9028
0.8014
-0.0076
1.6631
-2.6777
-3.6722
-2.271
-2.8588
-4.26
-3.8533
-2.0899
-1.0954
-0.5076
0.4924
-0.0076
1.0802
0.8584
0.6734
1.3584
2.0747
0.3584
0.8584
0.0537
1.8584
2.6137
2.6625
1.2612
-0.1416
2.2557
1.3584
0.3584
2.7244
3.5922
-0.7278
4.2448
-2.9299
-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
2.3269
-0.5356
2.2311
2.6472
1.009
-0.7616
1.6684
3.0344
3.2614
2.4144
-1.2942
-0.98
-0.1614
3.7432
4.6092
4.7464
4.0674
8
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3
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11
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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
929
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
00000371F07B3800460000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7901D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09E05004321000A08000A00864200141000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[5-chloro-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-[5-chloro-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-[5-chloro-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-[5-chloranyl-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-[5-chloro-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/C31H33Cl2N3O5S/c1-17-11-20(32)12-19-13-23(36(29(17)19)16-27(37)38)30(39)35-31-34-28(21-14-25(41-3)22(33)15-24(21)40-2)26(42-31)10-9-18-7-5-4-6-8-18/h11-15,18H,4-10,16H2,1-3H3,(H,37,38)(H,34,35,39)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CFQABQGBWXICEA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
8.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
629.151798
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C31H33Cl2N3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
630.58182
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C2C(=CC(=C1)Cl)C=C(N2CC(=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(=CC(=C1)Cl)C=C(N2CC(=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
629.151798
42
0
0
0
0
0
0
0
1
3