69962672
  -OEChem-04252411582D

 51 54  0     1  0  0  0  0  0999 V2000
    4.6660    2.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -2.2723    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7894   -2.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.7623    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1301   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573   -2.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -0.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -2.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1052    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 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  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
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 24  1  0  0  0  0
 18 44  1  0  0  0  0
 19 25  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  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>
69962672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAUAAAADCjBmAQxwILQQACpAidydwCCAAElAgApiIE4dMoIYDrA3ZGUIYhgkIDIyccciMCOAAAAQAACACAAAACAAAQAQAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
GXRQTXNSPRSTLC-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>
C1C=C(CC(N1)CCCC2=NC(=O)C3=C(N2)C(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=C(CC(N1)CCCC2=NC(=O)C3=C(N2)C(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
99.3

> <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>
1

> <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  18  8
16  19  8
18  24  8
19  25  8
20  21  8
20  23  8
21  22  8
21  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8
5  17  8
5  20  8
6  17  8
6  22  8
8  9  3

$$$$