13462
  -OEChem-07191013242D

 28 31  0     0  0  0  0  0  0999 V2000
    2.0000   -3.0961    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7300   -3.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896   -2.6394    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7496   -0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7149    2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    2.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    0.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    0.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -2.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008   -1.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    3.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    3.7172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
13462

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDBVAAAHAAEAAAADAiBGAAwwMAQQACBAiRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgMAOiAACQAASAAAQAASAACQAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-nitrofluoranthene

> <PUBCHEM_IUPAC_CAS_NAME>
3-nitrofluoranthene

> <PUBCHEM_IUPAC_NAME>
3-nitrofluoranthene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-nitrofluoranthene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-nitrofluoranthene

> <PUBCHEM_NIST_INCHI>
InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H

> <PUBCHEM_NIST_INCHIKEY>
PIHGQKMEAMSUNA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
247.063329

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
247.24816

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
43.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.063329

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
3

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  16  8
12  17  8
13  17  8
14  18  8
15  19  8
18  19  8
4  5  8
4  6  8
4  9  8
5  10  8
6  12  8
7  14  8
7  8  8
8  15  8
9  11  8
9  13  8

$$$$