71559635
  -OEChem-04242416432D

 43 46  0     0  0  0  0  0  0999 V2000
    6.9192   -3.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -3.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -3.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -3.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934   -2.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  0  0  0  0
 20 26  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
71559635

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
554

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAEAAAADAzBngQ+wLMcWACpA7R3RwCCgCA3AiAo2CG4ZNoIIPLAlbGEIQhggADIyYcYicCegAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[8-(3-nitrophenyl)-6-phenyl-indolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[8-(3-nitrophenyl)-6-phenyl-3-indolizinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[8-(3-nitrophenyl)-6-phenylindolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[8-(3-nitrophenyl)-6-phenylindolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[8-(3-nitrophenyl)-6-phenyl-indolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[8-(3-nitrophenyl)-6-phenyl-indolizin-3-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16N2O3/c1-15(25)21-10-11-22-20(17-8-5-9-19(12-17)24(26)27)13-18(14-23(21)22)16-6-3-2-4-7-16/h2-14H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NEYDAMKDRJXYBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
356.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C2N1C=C(C=C2C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C2N1C=C(C=C2C3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
67.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.11609238

> <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  14  8
13  17  8
13  18  8
15  19  8
15  20  8
17  21  8
18  22  8
19  25  8
20  26  8
21  24  8
22  24  8
25  27  8
26  27  8
4  10  8
4  6  8
4  8  8
6  12  8
6  7  8
7  11  8
8  14  8
9  10  8
9  11  8

$$$$