11467615
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8.5841
8.4878
10.9426
4.4487
2.5
7.102
5.3147
4.2213
13.9426
10.9426
8.859
7.5071
11.9426
12.4426
12.4426
13.4426
13.4426
14.9426
15.4426
15.4426
10.4426
9.4426
7.9128
8.859
7.9128
9.1697
7.0468
7.0468
6.1808
8.5018
6.1808
3.5827
5.3147
2.6691
8.7114
2
3.4782
7.8463
7.7435
6.8783
7.0879
8.0826
11.6326
12.5503
11.86
11.86
12.5503
14.0252
13.335
13.335
14.0252
14.6326
10.6326
14.9057
15.7526
15.9796
15.9796
15.7526
14.9057
9.0516
9.7166
9.5522
7.0468
7.0468
5.6438
4.1026
2.9791
2.1675
9.2783
1.5851
1.4984
6.3115
6.6739
5.0422
3.2628
-1.5125
-2.8786
-4.581
0.9324
-4.3786
-5.0422
-3.2446
-3.2446
-1.5738
0.0182
-3.2446
-4.1106
-2.3786
-2.3786
-4.1106
-3.2446
-4.1106
-2.3786
-2.3786
-2.3786
-1.8786
-3.1833
-2.8786
-0.6233
-1.3786
-3.3786
-2.8786
0.121
-1.8786
-3.3786
-3.3786
-2.9718
1.0988
-3.715
-4.3731
1.6003
2.595
3.0965
4.0742
4.1771
-3.7815
-1.768
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-4.3227
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-4.6476
-3.8006
-2.6886
-1.8416
-2.0686
-3.7726
-0.9153
-0.1354
-0.7586
-3.9986
-1.5686
-3.7162
-2.4349
-2.6074
1.35
-3.2542
-4.0794
2.8453
4.5357
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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
999
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
9
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB800440000000000000000000000000162C489003C400000000000005801FE00001E06140000000C3EE1DE2632CDF3DC1408AD03A5F25E028380A0272F3068D8B9FE6EDA0966FAE1F7BF96318867D619EAE9C7BED9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2-oxotetrahydrofuran-3-yl) 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 (2-oxo-3-oxolanyl) ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2-oxooxolan-3-yl) 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
(2-oxidanylideneoxolan-3-yl) 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 (2-ketotetrahydrofuran-3-yl) ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C30H31ClN4O6S/c1-17(2)34-10-7-20(8-11-34)32-28(36)23-14-19-13-18(29(37)40-24-9-12-39-30(24)38)3-4-22(19)35(23)16-21-15-25(41-33-21)26-5-6-27(31)42-26/h3-6,13-15,17,20,24H,7-12,16H2,1-2H3,(H,32,36)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
MTWTYXHEMWWKQS-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
610.165283
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C30H31ClN4O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
611.10834
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)OC6CCOC6=O
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)OC6CCOC6=O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
144
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
610.165283
42
1
0
1
0
0
0
0
1
4