60138208
  -OEChem-05102418042D

 54 57  0     0  0  0  0  0  0999 V2000
    6.3981   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5842    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -3.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -2.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 24  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  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 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 42  1  0  0  0  0
 21 27  2  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 28  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  CHG  2   2  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
60138208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
664

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAUAAAADAjBmAQzwIPQQACpAidydwCCAAElAgApiIEYZMoIYDrA3ZGUIYhglADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(dimethylamino)phenyl]-6-nitro-2-(1-piperazinylmethyl)-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(dimethylamino)phenyl]-6-nitro-2-(piperazinomethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N6O3/c1-24(2)15-3-5-16(6-4-15)26-20(14-25-11-9-22-10-12-25)23-19-8-7-17(27(29)30)13-18(19)21(26)28/h3-8,13,22H,9-12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YMJFLWFVAYBSIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
408.19098865

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])CN4CCNCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])CN4CCNCC4

> <PUBCHEM_CACTVS_TPSA>
97

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.19098865

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  18  8
17  20  8
17  21  8
18  19  8
18  22  8
19  23  8
20  26  8
21  27  8
22  25  8
23  28  8
24  26  8
24  27  8
25  28  8
6  15  8
6  16  8
7  15  8
7  19  8

$$$$