63382
  -OEChem-05112423292D

 36 38  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
    6.3981   -1.2673    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
    4.6660   -0.2673    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
    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
    7.2641   -1.7673    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
    8.1301   -0.2673    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
    6.3981    1.7327    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
    2.9061    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7673    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
    7.2641   -2.3873    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
    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
    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
    2.9132   -0.9220    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
    8.6862   -2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -1.2304    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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  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 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63382

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
417

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAAAAAADAiBmAAzwIMAAACoAidydACCAAElAgAJiAEQZMgIIDrA3ZGEIYhghADIyccYiECOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,4-dimethylphenyl)-2-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,4-dimethylphenyl)-2-methyl-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,4-dimethylphenyl)-2-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O/c1-11-8-9-16(12(2)10-11)19-13(3)18-15-7-5-4-6-14(15)17(19)20/h4-10H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MPMDMUROZIYIIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
264.126263138

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
264.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)C)C

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.126263138

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
12  13  8
16  19  8
17  20  8
19  20  8
2  6  8
2  7  8
3  6  8
3  9  8
4  10  8
4  5  8
5  11  8
7  8  8
8  16  8
8  9  8
9  17  8

$$$$