60138204
  -OEChem-04192421152D

 44 47  0     0  0  0  0  0  0999 V2000
    6.3981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0000    0.0000 N   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
    6.3981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.0241    0.0000 N   0  3  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    2.0000    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
    8.9962    2.5000    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
    7.2641    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
    5.5320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -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
    4.6381   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.0347    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
    8.9962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5000    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
    9.8622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  6 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
60138204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAUAAAADQjBmAQxwIPQQACpAidydwCCAAElAgApiIE4ZMoIIDrA3ZGEIYhglADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-nitro-3-phenyl-2-(4-piperidyl)quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-nitro-3-phenyl-2-(4-piperidinyl)-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-nitro-3-phenyl-2-piperidin-4-ylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
6-nitro-3-phenyl-2-piperidin-4-ylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-nitro-3-phenyl-2-piperidin-4-yl-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-nitro-3-phenyl-2-(4-piperidyl)quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O3/c24-19-16-12-15(23(25)26)6-7-17(16)21-18(13-8-10-20-11-9-13)22(19)14-4-2-1-3-5-14/h1-7,12-13,20H,8-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
CTCRBNPKVHLFEZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
350.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
350.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCC1C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCC1C2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.13789045

> <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>
14  16  8
15  16  8
15  19  8
16  18  8
17  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  23  8
24  26  8
25  26  8
5  13  8
5  14  8
6  13  8
6  15  8

$$$$