9852832
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11.9398
7.7526
10.5308
6.1648
10.1127
4.93
3.2352
7.5669
7.7526
6.1648
4.0812
4.9688
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
5.6648
3.135
4.0812
2.269
10.2172
11.2353
4.3919
2.269
1.403
1.403
11.1307
1.769
0.5369
4.1857
11.4443
10.9217
5.8348
6.7009
9.6508
9.5167
9.8409
11.5767
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
11.8017
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
6.2334
5.4363
6.3024
7.0994
4.4319
4.9688
8.1038
7.6175
3.9574
4.4529
6.4984
8.431
9.034
8.6768
12.6394
5.5754
4.7664
6.4372
12.1394
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
5.6324
5.1324
4.8277
6.6324
7.4365
6.0352
7.3877
4.6324
5.1324
6.1324
7.0298
7.4984
4.6324
8.3662
4.0462
9.0188
12.6394
12.1394
1.8441
1.2727
0.5445
2.9337
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
5.7831
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
11.6645
11.6645
12.4494
11.5194
12.3294
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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
935
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB800440000000000000000000000000162C000003060C000000000005801FC00001E06100800000D0EE1DE2633DFF3CC1608AC0325F27C0082F8A9672F7901D8B5BE6FD88E76F3E5BFBB9431286ED113D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-aminoethanol;2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-aminoethanol;2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-5,7-dimethyl-1-indolyl]acetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-aminoethanol;2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-azanylethanol;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
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-aminoethanol;2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C32H36ClN3O5S.C2H7NO/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;3-1-2-4/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39);4H,1-3H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
COILIDFWUDVRLY-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
670.259184
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C34H43ClN4O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
671.24642
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(CO)N
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(CO)N
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
177
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
670.259184
46
0
0
0
0
0
0
0
2
3