63196
 OpenBabel05082101102D

 35 36  0  0  0  0  0  0  0  0999 V2000
    3.1014    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    6.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    6.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    4.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    3.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    6.1078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    6.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    7.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    2.5248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    3.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    2.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    2.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    4.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    3.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
63196

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
390

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAEAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAAAAAADAiBmAAzwIMAAACoAidydACCAAElAgAJiAEQZMgIIDrA3ZGEIYhghADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-(o-tolyl)quinazolin-4-one;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-(2-methylphenyl)-4-quinazolinone;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-(2-methylphenyl)quinazolin-4-one;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3-(o-tolyl)quinazolin-4-one;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O.ClH/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19;/h3-10H,1-2H3;1H

>  <PUBCHEM_IUPAC_INCHIKEY>
KJUHIXIWKSVBKB-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
286.087291

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H15ClN2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
286.75

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C.Cl

>  <PUBCHEM_CACTVS_TPSA>
32.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.087291

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  17  8
12  19  8
14  18  8
15  20  8
17  18  8
19  20  8
3  6  8
3  8  8
4  10  8
4  6  8
5  11  8
5  9  8
7  10  8
7  12  8
7  8  8
9  14  8

$$$$
