56134717
  -OEChem-04252401012D

 54 57  0     0  0  0  0  0  0999 V2000
    8.1301   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.2500    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
    4.6660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 27  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 48  1  0  0  0  0
  8 21  2  0  0  0  0
  8 27  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  CHG  2   3  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
56134717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
713

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAUAAAADAjBmAQxwIPQQACpAidydwCCAAElAgApiAE4ZMoIYDrA3ZGUIYhglgDIyccciACOAAAAQAACAAAAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-oxo-propyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[4-[(3-nitrophenyl)methyl]-1-piperazinyl]-3-oxopropyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1<I>H</I>-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-3-oxidanylidene-propyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-keto-3-[4-(3-nitrobenzyl)piperazino]propyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N5O4/c28-21(9-8-20-23-19-7-2-1-6-18(19)22(29)24-20)26-12-10-25(11-13-26)15-16-4-3-5-17(14-16)27(30)31/h1-7,14H,8-13,15H2,(H,23,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
CHICXWJNQXRABX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
421.17500423

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
421.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)CCC3=NC(=O)C4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)CCC3=NC(=O)C4=CC=CC=C4N3

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.17500423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
17  19  8
17  20  8
19  22  8
20  23  8
22  25  8
23  25  8
24  26  8
24  28  8
26  27  8
26  29  8
28  30  8
29  31  8
30  31  8
7  21  8
7  24  8
8  21  8
8  27  8

$$$$