51042915
  -OEChem-05092409112D

 49 52  0     0  0  0  0  0  0999 V2000
    7.2641    1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    1.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -1.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    1.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    1.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  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
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  2  0  0  0  0
 15 39  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 45  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51042915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAAAAAADAjBmAQzwIMAAACoAidydACCAAElAgAJiAGYZMgIYDrA3bGUIYhghgDIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-[2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-keto-2-(4-phenylpiperazino)ethyl]-2-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O2/c1-16-22-19-10-6-5-9-18(19)21(27)25(16)15-20(26)24-13-11-23(12-14-24)17-7-3-2-4-8-17/h2-10H,11-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GWZHXOWCYSEOJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
362.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=O)N1CC(=O)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC=C2C(=O)N1CC(=O)N3CCN(CC3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  14  8
12  15  8
14  20  8
15  21  8
17  18  8
18  19  8
18  24  8
19  25  8
20  22  8
21  22  8
24  26  8
25  27  8
26  27  8
5  16  8
5  17  8
6  16  8
6  19  8

$$$$