65389147
  -OEChem-04232408402D

 51 53  0     1  0  0  0  0  0999 V2000
    6.3981   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718   -3.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5242    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  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 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  7 42  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 27  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
65389147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
585

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAUAAAADAjBmAQzwIPQQACpAidydwCCAAElAgApiIEYZMoIYDrA3ZGUIYhglADIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O3/c1-21-11-6-12-23(2)14-19-22-18-10-9-16(25(27)28)13-17(18)20(26)24(19)15-7-4-3-5-8-15/h3-5,7-10,13,21H,6,11-12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DTATUTSIMYDHEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
381.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNCCCN(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>
381.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  16  8
14  17  8
14  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  24  8
21  24  8
22  26  8
23  27  8
26  28  8
27  28  8
5  11  8
5  16  8
6  11  8
6  17  8

$$$$