32256029
  -OEChem-05122405182D

 57 60  0     0  0  0  0  0  0999 V2000
    8.1301   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    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
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    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
    6.3981    1.7500    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
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    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 28  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 53  1  0  0  0  0
  8 21  1  0  0  0  0
  9 24  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
32256029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
745

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAUAAAADAjBmAQzwIPQQACpAidydwCCAAElAgApiAEYZMoIYDrA3ZGUIYhglgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-(1-piperidyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-(1-piperidinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-5-nitro-<I>N</I>-[(4-oxo-1<I>H</I>-quinazolin-2-yl)methyl]-2-piperidin-1-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-piperidin-1-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-5-nitro-N-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]-2-piperidin-1-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethyl-N-[(4-keto-1H-quinazolin-2-yl)methyl]-5-nitro-2-piperidino-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N5O4/c1-2-26(15-21-24-19-9-5-4-8-17(19)22(29)25-21)23(30)18-14-16(28(31)32)10-11-20(18)27-12-6-3-7-13-27/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
GPIRZNCNCZSKMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
435.19065430

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.19065430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
20  21  8
26  27  8
26  29  8
27  28  8
27  30  8
29  31  8
30  32  8
31  32  8
7  24  8
7  26  8
9  24  8
9  28  8

$$$$