54696640
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255
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2
3.732
5.4641
3.732
5.4641
8.0622
4.5981
3.732
5.4641
4.5981
3.732
5.4641
6.3301
6.3301
6.3301
2.866
4.5981
6.3301
7.1962
2.866
4.5981
3.732
7.1962
8.0622
3.1215
3.52
4.8535
5.252
6.8671
6.8671
5.135
5.7932
7.1962
2.3291
5.135
6.001
7.1962
8.5991
1.5
4.5
1.5
-1.5
-1.5
-4
0
0.5
-2.5
-1
1.5
0.5
-1
-3
0
2
2
-4
-2.5
3
3
3.5
-4.5
-3
0.6077
-0.0826
-2.3923
-3.0826
-1.31
0.31
1.69
-4.31
-1.88
3.31
3.31
1.81
-5.12
-2.69
8
8
8
8
8
8
8
8
8
8
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8
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8
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0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
529
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371C07B30000600000000000000000000000000000000003C408000000000000001C000001E02000800000C06C19A243C8093081200A8023177540082802031272008D8213866D8082472C19391842008608600C8D9071888808E04000000008100000800000001020000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(4-pyridylmethyl)pyridin-2-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(pyridin-4-ylmethyl)-2-pyridinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(pyridin-4-ylmethyl)pyridin-2-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-[(2,4-dichlorophenyl)methyl]-4-oxidanyl-1-(pyridin-4-ylmethyl)pyridin-2-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
3-(2,4-dichlorobenzyl)-4-hydroxy-1-(4-pyridylmethyl)-2-pyridone
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C18H14Cl2N2O2/c19-14-2-1-13(16(20)10-14)9-15-17(23)5-8-22(18(15)24)11-12-3-6-21-7-4-12/h1-8,10,23H,9,11H2
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
VATYYHKVOCLGDL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
360.043233
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C18H14Cl2N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
361.22196
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
C1=CC(=C(C=C1Cl)Cl)CC2=C(C=CN(C2=O)CC3=CC=NC=C3)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
C1=CC(=C(C=C1Cl)Cl)CC2=C(C=CN(C2=O)CC3=CC=NC=C3)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
53.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
360.043233
24
0
0
0
0
0
0
0
1
3