11136112
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5
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13.4028
9.2157
11.9938
5.4978
7.6279
11.5757
4.2366
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
4.5981
6.1279
11.8893
10.8712
4.5981
7.1279
5.5443
5.855
3.732
3.732
11.6803
12.6983
2.866
2.866
12.5938
5.1871
6.4763
3.232
2
7.4548
6.2701
6.6825
12.9074
12.3847
11.1139
13.0398
12.2471
10.9797
11.3039
13.9988
13.6746
11.9388
12.7314
13.4483
13.9168
10.2753
10.5994
11.5717
11.2476
7.3179
10.3048
5.7369
6.4019
6.2375
3.732
13.2647
2.3291
3.769
2.922
2.6951
1.69
1.4631
2.31
7.5826
8.0615
7.3269
6.8767
6.1422
5.6634
6.0758
6.8104
7.2892
12.6552
13.4738
13.1596
12.7492
12.8863
12.0203
2.2269
-1.4332
-0.9377
3.6919
1.1078
3.0404
3.0521
0.1848
-0.6242
1.0466
-3.2943
-4.2888
-2.8876
-3.4754
-4.8766
-4.4699
-2.7065
-1.712
-1.1242
-0.1242
-0.6242
0.4636
0.7418
0.2418
0.0568
1.4581
-0.2582
0.2418
-0.5629
1.9971
1.2418
-0.7582
2.0459
0.6446
-0.2582
0.7418
1.6391
2.7414
3.8981
2.1078
-0.7582
4.1043
4.8766
2.9196
-1.3444
3.6282
-3.5465
-2.4569
-2.3736
-4.1179
-4.8461
-3.6462
-2.9181
-5.3073
-5.3906
-5.0715
-4.4266
-2.5356
-3.2638
-1.8829
-1.1548
-1.1611
1.7103
-1.1522
1.705
2.485
-1.3782
0.3924
1.0518
2.4178
2.6448
1.7978
-0.2213
-1.0682
-1.2951
3.4976
4.2322
4.711
5.0045
5.4833
4.7488
2.7917
2.3129
3.0475
-1.9108
-1.5966
-0.778
3.1266
3.9926
4.1298
8
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2
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32
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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
1020
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
12
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07F3800440000000000000000000000000162C000003060C000000000005801FC00001E06100000000D4EC1DE2633DFF3CC1408AC0325F27C0082F8A9672F7901D835BE6FD88E66F3E5BFBB9731286EC113D8E9A7F8C9F09E0D000301000A08001A00060200141000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
tert-butyl 2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-2-thiazolyl]amino]-oxomethyl]-5,7-dimethyl-1-indolyl]acetic acid tert-butyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
tert-butyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
tert-butyl 2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[[4-(4-chloro-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]acetic acid tert-butyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C36H44ClN3O5S/c1-21-15-22(2)33-24(16-21)17-27(40(33)20-31(41)45-36(3,4)5)34(42)39-35-38-32(25-18-29(44-7)26(37)19-28(25)43-6)30(46-35)14-13-23-11-9-8-10-12-23/h15-19,23H,8-14,20H2,1-7H3,(H,38,39,42)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YKNLYDRRHDAELE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
9.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
665.26902
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C36H44ClN3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
666.26966
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C2C(=C1)C=C(N2CC(=O)OC(C)(C)C)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C2C(=C1)C=C(N2CC(=O)OC(C)(C)C)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
120
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
665.26902
46
0
0
0
0
0
0
0
1
3