27835644
  -OEChem-05102419302D

 57 60  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
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    8.9962    1.7500    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
   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
    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
    7.8841    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    1.7500    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 20  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 28  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 20  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 26  1  0  0  0  0
  8 53  1  0  0  0  0
  9 25  2  0  0  0  0
  9 28  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 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 14  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 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  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 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 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   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
27835644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHgAUAAAADQjBmAQzwIPQQACpAidydwCCAAElAgApiAEYZMoIYDrA3ZGUIYhglgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N5O4/c1-15-9-11-27(12-10-15)20-8-7-16(28(31)32)13-18(20)23(30)26(2)14-21-24-19-6-4-3-5-17(19)22(29)25-21/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PXNFIFIWVVEGHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
435.19065430

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N(C)CC3=NC(=O)C4=CC=CC=C4N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N(C)CC3=NC(=O)C4=CC=CC=C4N3

> <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>
16  17  8
16  18  8
17  19  8
18  21  8
19  22  8
21  22  8
26  27  8
26  29  8
27  28  8
27  30  8
29  31  8
30  32  8
31  32  8
8  25  8
8  26  8
9  25  8
9  28  8

$$$$