12332652
  -OEChem-04252413302D

 38 40  0     0  0  0  0  0  0999 V2000
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  4 31  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  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 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12332652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQzwIPAAACoAidydACCAAElAgAJiIEYZMgIYDrA3ZGUIYhghADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O/c1-12-7-3-6-10-15(12)20-16(11-18-2)19-14-9-5-4-8-13(14)17(20)21/h3-10,18H,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DHCPXSTYOLTIOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
279.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
279.34

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

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

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  14  8
11  15  8
12  17  8
13  18  8
14  20  8
15  19  8
17  19  8
18  20  8
2  5  8
2  8  8
3  10  8
3  5  8
6  11  8
6  12  8
7  10  8
7  13  8
7  8  8

$$$$