12332651
  -OEChem-05092405302D

 47 49  0     0  0  0  0  0  0999 V2000
    4.6660   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 17 23  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12332651

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQzwIPAAACoAidydACCAAElAgAJiIEYZMgIYDrA3ZGUIYhglADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O/c1-3-4-13-21-14-19-22-17-11-7-6-10-16(17)20(24)23(19)18-12-8-5-9-15(18)2/h5-12,21H,3-4,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WFEJJTPCDPBXEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
321.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C

> <PUBCHEM_CACTVS_TPSA>
44.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
11  12  8
11  16  8
12  17  8
14  19  8
15  21  8
16  22  8
17  23  8
19  24  8
2  10  8
2  5  8
21  24  8
22  23  8
4  12  8
4  5  8
9  14  8
9  15  8

$$$$