64962659
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255
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2.866
2.866
6.3301
4.5981
4.5981
3.732
2.866
5.4641
3.732
5.4641
2.866
2
4.5981
6.3301
3.732
5.4641
3.732
5.4641
4.5981
3.732
2.866
5.4641
4.5981
3.486
2.866
2.246
1.69
1.4631
2.31
6.0201
6.8671
6.6401
6.001
3.1951
6.001
4.5981
-1
0
2
0
2
1.5
2
0.5
0.5
1.5
3
1.5
-1
0
-1.5
-1.5
-2.5
-2.5
-3
2.12
1.38
-0.12
2.62
3
3.62
3
2.0369
1.19
0.9631
-0.5369
-0.31
0.5369
-1.19
-2.81
-2.81
-3.62
3
3
8
8
8
8
8
8
6
8
13
13
15
16
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18
7
14
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
373
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-isopropyl-6-methyl-piperazine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-methyl-3-propan-2-yl-piperazine-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-isopropyl-6-methyl-piperazine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H17ClN2O2/c1-8(2)12-14(19)17(9(3)13(18)16-12)11-7-5-4-6-10(11)15/h4-9,12H,1-3H3,(H,16,18)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MEBAIJYBOIGZPZ-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
CC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)C(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)C(C)C
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