55342480
  -OEChem-05102414452D

 60 63  0     0  0  0  0  0  0999 V2000
    8.1301   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 N   0  3  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
    5.5321    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.2500    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   -3.7500    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    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7500    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    1.7500    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
    9.8622    2.2500    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    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    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
    3.8000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 29  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  1  0  0  0  0
  8 56  1  0  0  0  0
  9 25  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  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 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 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 57  1  0  0  0  0
 31 33  1  0  0  0  0
 31 58  1  0  0  0  0
 32 33  2  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
55342480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAUAAAADQjBmAQzwIPQQACpAidydwCCAAElAgApiAEYZMoIYDrA3ZGUIYhglgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N5O4/c1-3-27(15-22-25-20-7-5-4-6-18(20)23(30)26-22)24(31)19-14-17(29(32)33)8-9-21(19)28-12-10-16(2)11-13-28/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,25,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
AYDGVGZFCCTWAN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
449.20630436

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
449.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCC(CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCC(CC4)C

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.20630436

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  17  8
16  18  8
17  20  8
18  21  8
20  22  8
21  22  8
27  28  8
27  30  8
28  29  8
28  31  8
30  32  8
31  33  8
32  33  8
8  25  8
8  27  8
9  25  8
9  29  8

$$$$