44233474
  -OEChem-04262419232D

 47 50  0     0  0  0  0  0  0999 V2000
    4.6660   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  1  0  0  0  0
 18 38  1  0  0  0  0
 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44233474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAQAAAADAjBmAQzwIPAAACoAidydACCAAElAgAJiIEYZMgIYDrA3ZGUIYhglADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(o-tolyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-methylphenyl)-2-(1-piperazinylmethyl)-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-methylphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(2-methylphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-methylphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N4O/c1-15-6-2-5-9-18(15)24-19(14-23-12-10-21-11-13-23)22-17-8-4-3-7-16(17)20(24)25/h2-9,21H,10-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UPYQYAXNPQWMBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
334.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CN4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CN4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
47.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  16  8
12  17  8
13  14  8
14  15  8
14  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  24  8
20  25  8
22  25  8
23  24  8
4  11  8
4  13  8
5  11  8
5  15  8

$$$$