64962602
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
32
33
34
35
36
17
8
8
7
7
6
6
6
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
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
10
10
10
11
11
11
13
13
13
14
14
15
16
16
17
17
18
18
19
15
9
12
6
12
24
9
11
14
7
9
20
8
10
21
13
22
23
25
26
27
12
28
29
30
31
32
15
16
17
18
33
19
34
19
35
36
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
6
4
7
9
20
3
1
7
6
8
10
21
3
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
32
33
34
35
36
2.866
2.866
6.3301
4.5981
4.5981
3.732
2.866
2.866
3.732
2
5.4641
5.4641
2
4.5981
3.732
5.4641
3.732
5.4641
4.5981
3.732
2.866
3.4766
3.0781
4.5981
1.69
1.4631
2.31
5.6762
6.0747
2.31
1.4631
1.69
6.001
3.1951
6.001
4.5981
-1.25
-0.25
1.75
1.75
-0.25
1.25
1.75
2.75
0.25
1.25
0.25
1.25
3.25
-1.25
-1.75
-1.75
-2.75
-2.75
-3.25
1.87
1.13
2.6423
3.3326
2.37
1.7869
0.94
0.7131
-0.3326
0.3577
3.7869
3.56
2.7131
-1.44
-3.06
-3.06
-3.87
3
3
8
8
8
8
8
8
6
7
14
14
15
16
17
18
9
10
15
16
17
18
19
19
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
361
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
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
00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071800000A00000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-sec-butyl-piperazine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-sec-butyl-piperazine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H17ClN2O2/c1-3-9(2)13-14(19)17(8-12(18)16-13)11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,18)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JUTOEFINUOKKDL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
280.097855
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H17ClN2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
280.74998
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)C1C(=O)N(CC(=O)N1)C2=CC=CC=C2Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)C1C(=O)N(CC(=O)N1)C2=CC=CC=C2Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
49.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
280.097855
19
2
0
2
0
0
0
0
1
6