6292
 OpenBabel05082101102D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.6660   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    2.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6292

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
390

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAAAAAADAiBmAAzwIMAAACoAidydACCAAElAgAJiAEQZMgIIDrA3ZGEIYhghADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O/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

>  <PUBCHEM_IUPAC_INCHIKEY>
JEYCTXHKTXCGPB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.5

>  <PUBCHEM_EXACT_MASS>
250.110613

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
250.29

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

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

>  <PUBCHEM_CACTVS_TPSA>
32.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.110613

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  18  8
13  17  8
14  19  8
16  17  8
18  19  8
2  5  8
2  7  8
3  5  8
3  9  8
4  10  8
4  8  8
6  11  8
6  7  8
6  9  8
8  13  8
9  14  8

$$$$
