5910
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
5
5
6
6
6
7
7
7
8
8
9
9
9
11
12
12
12
13
14
15
15
15
8
10
10
11
14
15
13
14
6
7
8
16
9
10
17
11
18
19
20
21
12
22
23
13
24
25
26
27
28
29
30
31
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
5
6
7
8
16
1
1
6
5
10
9
17
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
5.0032
3.4154
5.4738
6.9519
4.5032
3.6942
4.5032
5.3122
2.7431
4.0032
5.3692
2
6.2828
6.4519
4.7306
3.9508
3.2558
4.2912
3.8926
5.8786
5.6222
3.0342
2.2546
1.5851
1.5392
2.4149
6.4117
6.7041
5.1455
4.2699
4.3158
-1.9467
-2.7558
2.0866
1.4285
-0.4079
-0.9957
0.5921
-0.9957
-0.6867
-1.9467
1.0921
-1.3558
0.6854
2.2945
2.7558
-0.1264
-1.4341
1.1747
0.4844
-1.2479
-0.4587
-0.1392
-0.305
-0.895
-1.7707
-1.8166
0.0789
2.8609
3.2165
3.1706
2.295
8
8
8
8
5
5
8
3
3
4
4
5
6
11
11
14
13
14
7
9
13
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
245
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E0733000000000000000000000000000000162400000000000000000000000018000001E00000000000D08E196062F98170C1400A80114F76C0000802D3112A00150013870088068124099009600000C8002404021BAD9031E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S,4R)-3-ethyl-4-[(3-methyl-4-imidazolyl)methyl]-2-oxolanone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QCHFTSOMWOSFHM-WPRPVWTQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
208.121178
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C11H16N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
208.25694
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1C(COC1=O)CC2=CN=CN2C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
44.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
208.121178
15
2
2
0
0
0
0
0
1
2