6611956
  -OEChem-04252406492D

 50 53  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
    7.2641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    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
    5.5321    0.5000    0.0000 N   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
    8.1301   -1.0000    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
    8.9962   -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
    9.8622    1.0000    0.0000 C   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
   10.7282    0.5000    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
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    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
    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
   12.4603    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -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
   12.4603   -0.5000    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
    7.0521    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.0000    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
   12.9972    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.6200    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
   12.9972   -0.8100    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
  1 19  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 23  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6611956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADAjBmAQzwIMAAACoAidydACCAAElAgAJiAEYZMgIYDrA3ZGUIYhggADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-benzylpiperazin-1-yl)methyl]-1-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2-[[4-(phenylmethyl)-1-piperazinyl]methyl]-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-benzylpiperazin-1-yl)methyl]-1-methylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[(4-benzylpiperazin-1-yl)methyl]-1-methylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2-[[4-(phenylmethyl)piperazin-1-yl]methyl]quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-benzylpiperazino)methyl]-1-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N4O/c1-23-19-10-6-5-9-18(19)21(26)22-20(23)16-25-13-11-24(12-14-25)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZPIXLOYYFALTTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
348.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=O)N=C1CN3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=O)N=C1CN3CCN(CC3)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  16  8
13  17  8
14  15  8
14  20  8
15  19  8
15  21  8
16  22  8
17  23  8
20  24  8
21  26  8
22  25  8
23  25  8
24  26  8
4  12  8
4  14  8
5  12  8
5  19  8

$$$$