11786705
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8.5841
8.4878
10.9426
4.4487
2.5
7.102
5.3147
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
3.5827
7.0468
7.0468
2.6691
6.1808
3.4782
2
6.1808
8.5018
5.3147
8.7114
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
4.1026
2.9791
2.1675
7.0468
7.0468
3.543
4.0982
1.5851
1.4984
5.6438
9.2783
6.3115
6.6739
4.8116
3.0322
-1.7432
-3.1092
-4.8116
0.7018
-4.6092
-3.4752
-3.4752
-1.8044
-0.2124
-3.4752
-2.6092
-4.3412
-2.6092
-4.3412
-3.4752
-4.3412
-2.6092
-2.6092
-2.6092
-2.1092
-3.4139
-3.1092
-0.8539
-3.6092
-3.6092
-1.6092
-3.2024
-3.1092
-4.6037
-3.9456
-2.1092
-0.1096
-3.6092
0.8682
1.3697
2.3644
2.8659
3.8436
3.9464
-4.0121
-1.9986
-2.3971
-4.5533
-4.9518
-2.3971
-1.9986
-4.9518
-4.5533
-4.0121
-4.0121
-4.6512
-4.8782
-4.0312
-2.9192
-2.0722
-2.2992
-4.0032
-1.1459
-0.366
-3.9468
-2.6655
-2.838
-4.2292
-0.9892
-5.2203
-4.6037
-3.4848
-4.31
-1.7992
1.1194
2.6147
4.3051
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
923
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371F07BB800440000000000000000000000000162C489003C400000000000005801FE00001E06140000000C3EE1DE2632CDF3DC1408AD03A5F25E008380A0272F3068D8B9BE6EDA0966FAE1F7BB96318867D619EAE9C7BCD9E39E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
tetrahydrofuran-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 3-oxolanyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
oxolan-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
oxolan-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 tetrahydrofuran-3-yl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C30H33ClN4O5S/c1-18(2)34-10-7-21(8-11-34)32-29(36)25-14-20-13-19(30(37)39-23-9-12-38-17-23)3-4-24(20)35(25)16-22-15-26(40-33-22)27-5-6-28(31)41-27/h3-6,13-15,18,21,23H,7-12,16-17H2,1-2H3,(H,32,36)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
XIXINDXGIXOBEZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
596.186019
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C30H33ClN4O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
597.12482
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
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
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
596.186019
41
1
0
1
0
0
0
0
1
2