56962305
  -OEChem-05072412192D

 51 53  0     0  0  0  0  0  0999 V2000
    6.3981   -3.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2654    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.7621    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    0.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    2.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    1.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -0.6303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    3.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    3.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.0479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    4.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -3.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862   -1.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 51  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
56962305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAEAAAADCjBmAQzwIMQQACpAidydwCCAAEkAgApiAEYZMoIYDqA3ZGUIYhghgCIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-3-isopropyl-6-nitro-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-ethyl-1-piperazinyl)methyl]-6-nitro-3-propan-2-yl-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-3-propan-2-ylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-3-propan-2-ylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-6-nitro-3-propan-2-yl-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-ethylpiperazino)methyl]-3-isopropyl-6-nitro-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N5O3/c1-4-20-7-9-21(10-8-20)12-17-19-16-6-5-14(23(25)26)11-15(16)18(24)22(17)13(2)3/h5-6,11,13H,4,7-10,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFOKPZDYZJCYCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
359.19573968

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C(C)C

> <PUBCHEM_CACTVS_TPSA>
85

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.19573968

> <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>
18  19  8
19  20  8
19  23  8
20  24  8
23  25  8
24  26  8
25  26  8
6  15  8
6  18  8
7  15  8
7  20  8

$$$$