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7.2861
7.7444
2
11.8087
5.3147
6.1808
7.968
14.8087
11.8087
9.725
8.3732
12.8087
13.3087
13.3087
14.3087
14.3087
15.8087
16.3087
16.3087
11.3087
3.5827
10.3087
3.4782
2.6691
8.7788
2.5
4.4487
9.725
8.7788
10.0357
7.9128
7.9128
7.0468
7.0468
9.3679
6.1808
9.5775
8.7123
8.6095
9.3538
8.9486
7.954
12.4987
13.4163
12.726
12.726
13.4163
14.8913
14.201
14.201
14.8913
16.4287
11.4987
15.7717
16.6187
16.8456
16.8456
16.6187
15.7717
4.1026
4.0982
3.543
2.1675
2.9791
2.6916
1.9336
4.0502
4.8472
9.9177
10.5826
10.4183
7.9128
7.9128
6.5098
10.1443
9.96
9.2596
4.5986
2.8765
-2.7622
-1.7325
-3.0986
-4.5986
0.7124
-3.4646
-3.4646
-1.7938
-0.2018
-3.4646
-2.5986
-4.3306
-2.5986
-4.3306
-3.4646
-4.3306
-2.5986
-2.5986
-3.0986
-2.5986
-2.104
-3.5053
-2.0986
-1.8961
-3.5986
-3.4033
-3.0986
-0.8433
-3.5986
-1.5986
-3.0986
-2.0986
-0.099
-3.5986
0.8788
1.3803
2.375
3.0428
3.9571
3.8543
-2.9276
-1.988
-2.3865
-4.5427
-4.9412
-2.3865
-1.988
-4.9412
-4.5427
-3.4646
-4.0015
-4.6406
-4.8675
-4.0206
-2.9086
-2.0616
-2.2886
-2.7609
-2.104
-1.4874
-3.8697
-4.0422
-1.3065
-1.644
-4.0735
-4.0735
-3.9926
-1.1353
-0.3554
-4.2186
-0.9786
-1.7886
1.13
2.9129
4.4935
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
939
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07BB800440000000000000000000000000162C489003C400000000000005801FE00001E06140000000D2EE1DE2632CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA0866FAE1F7BB96318867D619E8E9C7FCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
tetrahydrofuran-3-ylmethyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid 3-oxolanylmethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
oxolan-3-ylmethyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
oxolan-3-ylmethyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid tetrahydrofuran-3-ylmethyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C31H35ClN4O5S/c1-19(2)35-10-7-23(8-11-35)33-30(37)26-14-22-13-21(31(38)40-18-20-9-12-39-17-20)3-4-25(22)36(26)16-24-15-27(41-34-24)28-5-6-29(32)42-28/h3-6,13-15,19-20,23H,7-12,16-18H2,1-2H3,(H,33,37)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ZIEDYTKLIGCRQD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
610.201669
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C31H35ClN4O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
611.1514
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OCC6CCOC6
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)C=CC(=C3)C(=O)OCC6CCOC6
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
127
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
610.201669
42
1
0
1
0
0
0
0
1
2