69897113
  -OEChem-04262412102D

 51 54  0     1  0  0  0  0  0999 V2000
    4.6660    2.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -2.5223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7894   -2.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4777    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -0.9777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -2.0123    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -1.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    1.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    0.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 28  2  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
69897113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAUAAAADAjBmAQxwIPQQACpAidydwCCAAElAgApiAE4dMoIYDrA3ZGUIYhgkIDIyccciICOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-nitro-2-[3-(4-phenyl-3,6-dihydro-2<I>H</I>-pyridin-1-yl)propyl]-1<I>H</I>-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-nitro-2-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O3/c27-22-18-8-4-9-19(26(28)29)21(18)23-20(24-22)10-5-13-25-14-11-17(12-15-25)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2,(H,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VEMRGAVKNUPPDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
390.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC=C1C2=CC=CC=C2)CCCC3=NC(=O)C4=C(N3)C(=CC=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC=C1C2=CC=CC=C2)CCCC3=NC(=O)C4=C(N3)C(=CC=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.16919058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  19  8
16  20  8
18  21  8
18  23  8
19  24  8
20  25  8
21  22  8
21  26  8
23  28  8
24  27  8
25  27  8
26  29  8
28  29  8
5  17  8
5  18  8
6  17  8
6  22  8

$$$$