67900757
  -OEChem-05092419102D

 19 19  0     0  0  0  0  0  0999 V2000
    4.5981    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
67900757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAyBmAAwxoAQQgCBAiRCQwCCAAAgIgAoiAAFbIoKJiKSkZOAcABkwFEI2AeQwCAOAAAAQAAIEAAAAACAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-nitro-6-vinyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethenyl-6-nitrophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethenyl-6-nitrophenol

> <PUBCHEM_IUPAC_NAME>
2-ethenyl-6-nitrophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethenyl-6-nitro-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-nitro-6-vinyl-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7NO3/c1-2-6-4-3-5-7(8(6)10)9(11)12/h2-5,10H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
XUBHUUIHOAJNNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
165.042593085

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
165.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC1=C(C(=CC=C1)[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=C(C(=CC=C1)[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.042593085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
5  6  8
5  8  8
6  7  8
7  9  8
8  10  8
9  10  8

$$$$