60156253
  -OEChem-05092423172D

 48 50  0     1  0  0  0  0  0999 V2000
    6.3981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7775    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -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  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2742    0.0000 N   0  3  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
    7.2641   -0.7500    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
    5.5320   -1.7500    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
    5.5320   -0.7500    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
    8.1301   -2.2500    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
    4.6381   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7708    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
    8.1301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7292    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
    8.9962   -3.7500    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   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    1.3577    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
    8.3856    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -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
    9.8622    4.3700    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
   10.3991   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
60156253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAUAAAADAjBmAQzwIPQQACpAidydwCCAAElAgApiIEYZMoIYDrA3ZGUIYhglADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-phenyl-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-phenylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6-nitro-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O3/c1-20-10-11-22(2)13-18-21-17-9-8-15(24(26)27)12-16(17)19(25)23(18)14-6-4-3-5-7-14/h3-9,12,20H,10-11,13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HMOWGFUPPXPAAP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
367.16443955

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNCCN(C)CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCCN(C)CC1=NC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.16443955

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  13  8
12  14  8
12  18  8
14  19  8
16  21  8
16  22  8
18  20  8
19  23  8
20  23  8
21  24  8
22  25  8
24  27  8
25  27  8
5  10  8
5  13  8
6  10  8
6  14  8

$$$$