63715
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17
8
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6
6
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6
1
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35
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5
255
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1.403
3.1014
4.001
3.135
4.001
2.269
3.135
4.8671
4.001
1.403
4.8671
2.269
5.761
0.5369
2.269
5.761
1.403
1.403
0.5369
6.6671
6.6671
2.8059
5.7538
0
2.579
1.732
1.959
5.7538
2.023
1.403
0.783
0
7.2028
7.2028
4.1014
0
7.1735
1.5
3
4.5
2.5
4
3
2.5
3
4
1.5
2.4653
2.5
4.5
4.5347
4
1
1.5
2.9792
4.0208
1.19
1.8454
2.81
5.0369
4.81
3.9631
5.1546
4
4.62
4
1.19
2.6671
4.3329
7.1735
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
5
6
6
8
8
8
10
11
12
13
14
16
18
20
7
9
7
11
10
12
9
11
13
14
16
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20
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21
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21
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
423
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07B2000060000000000000000000000000000000000306080000000000000814000001E02000000000C0A81982033C083000000A802277274008200012507000988011066C808203AC1DF91842188608400C8C9C71888008E04000000020200000800000004040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(5-chloro-2-methyl-phenyl)-2-methyl-quinazolin-4-one;hydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(5-chloro-2-methylphenyl)-2-methyl-4-quinazolinone;hydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(5-chloro-2-methylphenyl)-2-methylquinazolin-4-one;hydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(5-chloranyl-2-methyl-phenyl)-2-methyl-quinazolin-4-one;hydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(5-chloro-2-methyl-phenyl)-2-methyl-quinazolin-4-one;hydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H13ClN2O.ClH/c1-10-7-8-12(17)9-15(10)19-11(2)18-14-6-4-3-5-13(14)16(19)20;/h3-9H,1-2H3;1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OGQNWLHXZYMXQE-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
320.048318
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H14Cl2N2O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
321.20116
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=C(C=C1)Cl)N2C(=NC3=CC=CC=C3C2=O)C.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=C(C=C1)Cl)N2C(=NC3=CC=CC=C3C2=O)C.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
32.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
320.048318
21
0
0
0
0
0
0
0
2
5