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11.9398
7.7526
4.7004
5.0664
6.0664
10.5308
6.1648
10.1127
4.93
3.2352
7.2984
6.4324
7.7526
6.1648
4.0812
10.2172
10.1127
11.1307
11.9398
10.9217
11.8352
9.4082
9.5127
8.7037
8.7037
7.1648
9.5127
10.4262
9.4082
4.6648
3.135
3.135
5.6648
4.0812
2.269
4.3919
10.2172
11.2353
2.269
1.403
1.403
11.1307
1.769
0.5369
4.1857
11.4443
10.9217
5.5664
6.4324
9.6508
11.5767
9.5167
9.8409
10.784
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
4.8798
3.7728
2.269
11.8017
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
7.8354
7.6175
3.9574
11.8855
13.2515
11.5195
4.4529
6.4984
8.431
9.034
8.6768
12.3855
13.8855
5.5754
4.7664
6.4372
2.0963
1.1018
2.503
1.9153
0.514
0.9207
2.6841
3.6786
4.2664
5.2664
4.7664
5.8542
5.4474
6.8487
5.6324
6.1324
5.1324
5.6324
4.8277
6.6324
7.3877
7.4365
6.0352
4.6324
5.1324
6.1324
7.0298
7.4984
4.6324
8.3662
4.0462
9.0188
12.3855
12.8855
1.8441
2.9337
1.2727
0.5445
3.017
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
7.0051
7.4212
4.0124
5.7831
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
12.6955
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1010
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
12
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07F3980440000000000000000000000000162C000003060C000000000005801FC00001F06100800000D0EC1DE3633DFF3CC1608AC0325F27C0082F8A9672F7901D835BE6FD88E66F3E5BFBB9431286EC113D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000
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;2,2,2-trifluoroacetic acid
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;2,2,2-trifluoroacetic acid
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;2,2,2-trifluoroacetic acid
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;2,2,2-tris(fluoranyl)ethanoic acid
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;2,2,2-trifluoroacetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C32H36ClN3O5S.C2HF3O2/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;3-2(4,5)1(6)7/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39);(H,6,7)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UJGBTZUTZSMGCO-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
723.199284
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C34H37ClF3N3O7S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
724.18669
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C.C(=O)(C(F)(F)F)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C.C(=O)(C(F)(F)F)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
168
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
723.199284
49
0
0
0
0
0
0
0
2
3