21694
  -OEChem-05052408212D

 28 31  0     0  0  0  0  0  0999 V2000
    2.8549    2.9922    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    1.9922    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5993    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4932   -1.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554   -2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    2.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    0.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303   -1.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.3398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    1.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.7908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822   -2.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718    2.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -3.6121    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 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  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>
21694

> <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>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAHAAEAAAADAiBGAAwwMAQQACBAiRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgMAOyAACQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-nitropyrene

> <PUBCHEM_IUPAC_CAS_NAME>
1-nitropyrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-nitropyrene

> <PUBCHEM_IUPAC_NAME>
1-nitropyrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-nitropyrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-nitropyrene

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

> <PUBCHEM_IUPAC_INCHIKEY>
ALRLPDGCPYIVHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
247.063328530

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
247.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
45.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.063328530

> <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
5
255

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

$$$$