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11.0608
9.3007
4.9889
4.9889
13.1486
5.2619
8.3497
8.3497
12.5853
14.1458
12.88
14.826
13.8109
14.6769
12.6486
11.6486
11.0608
10.1097
6.2619
10.1097
6.7619
3.732
3.732
4.6783
4.6783
9.3007
7.7619
2.866
2.866
2
2
14.6827
13.963
12.1636
12.0483
12.2617
12.7876
15.4031
15.1752
14.8597
15.2952
13.4616
14.2326
13.2312
12.5409
11.2524
6.8445
6.1542
9.6082
6.1793
6.8695
2.866
2.866
1.4631
1.4631
0.2111
1.4898
0.1006
3.6111
-1.464
1.8559
0.1808
1.7989
-2.2902
-1.3892
-3.2458
-2.1223
-3.6111
-3.1111
-0.5979
-0.5979
-1.407
-0.0979
1.8559
-1.0979
0.9898
2.3559
1.3559
2.6606
1.0511
0.4898
0.9898
0.8559
2.8559
1.3559
2.3559
-1.0792
-0.7968
-1.8357
-2.6002
-3.2921
-3.8588
-2.3488
-1.61
-3.7036
-3.0648
-4.1234
-4.0656
-0.3859
0.0126
-1.9966
2.0679
2.4664
-1.4624
0.7778
0.3793
0.2359
3.4759
1.0459
2.6659
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
2
2
7
7
8
16
17
18
22
22
23
28
29
30
16
18
8
26
26
27
27
17
20
20
23
29
28
30
31
31
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
633
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB000400000000000000000000000000162C4800030000000058000005801F000001E04040000000C00C1DB04311187181008AD02237236008380892408B0698839380CD8882EB2A0DD1184310864C723A889879DC8808E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[5-[5-(1-azepanylmethyl)-2-thiophenyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl]ethyl]isoindoline-1,3-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)14-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2,5-6,11-15H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QUKKMGJVXHURCY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
436.156912
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C23H24N4O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
436.52666
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
108
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
436.156912
31
0
0
0
0
0
0
0
1
1