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11.9398
7.7526
10.5308
10.1127
6.1648
4.93
3.2352
7.7526
6.1648
4.0812
6.2679
10.2172
10.1127
11.1307
10.9217
11.9398
11.8352
9.4082
9.5127
8.7037
8.7037
7.1648
9.5127
10.4262
9.4082
4.6648
3.135
5.6648
3.135
4.0812
10.2172
11.2353
2.269
4.3919
11.1307
2.269
1.403
1.403
1.769
0.5369
4.1857
11.4443
10.9217
7.1339
5.4018
4.5358
7.9999
9.6508
11.5767
10.784
9.5167
9.8409
12.5357
12.2115
10.4757
11.2684
11.9852
12.4537
8.8122
9.1364
10.1087
9.7845
5.8548
8.8418
4.2738
11.8017
4.8798
3.7728
2.269
0.866
2.3059
1.459
1.232
0.2269
0
0.8469
11.1921
12.0107
11.6965
11.2861
11.4233
10.5573
5.5193
5.8004
5.0033
7.5324
6.7354
6.2679
4.2258
7.6899
8.5368
8.3099
3.9989
4.8458
7.6175
3.9574
4.4529
8.431
6.4984
9.034
8.6768
5.5754
4.7664
6.4372
12.1394
2.0963
1.1018
2.503
0.514
1.9153
0.9207
2.6841
3.6786
4.2664
5.2664
4.7664
5.8542
5.4474
6.8487
5.6324
6.1324
5.6324
5.1324
4.8277
7.4365
6.0352
6.6324
7.3877
7.0298
4.6324
5.1324
6.1324
7.4984
4.6324
8.3662
4.0462
9.0188
12.6394
12.6394
12.1394
12.1394
1.8441
2.9337
3.017
1.2727
0.5445
1.7444
2.4725
0.0833
0
0.3192
0.964
2.855
2.1268
3.5077
4.2359
4.2295
7.1009
4.2384
5.7831
7.0051
7.4212
4.0124
6.4424
7.8084
8.0354
7.1884
5.1694
4.3224
4.0955
3.4798
3.794
4.6126
8.5172
9.3832
9.5204
8.8414
13.1144
13.1144
13.1144
13.1144
11.5194
12.6764
11.6025
11.8294
12.6764
11.8294
11.6025
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
936
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EC1DE2633DFF3CC1608AC0325F27C0082F8A9672F7901D8B5BE6FD88E66F3E5BFBB9431286ED113D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid;N-ethylethanamine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-5,7-dimethyl-1-indolyl]acetic acid;N-ethylethanamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;N-ethylethanamine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid;N-ethylethanamine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid;diethylamine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C32H36ClN3O5S.C4H11N/c1-18-12-19(2)30-21(13-18)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)11-10-20-8-6-5-7-9-20;1-3-5-4-2/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39);5H,3-4H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
PMLNAIGXYMGPBR-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
682.295569
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C36H47ClN4O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
683.30018
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCNCC.CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCNCC.CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
143
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
682.295569
47
0
0
0
0
0
0
0
2
3