70629793
  -OEChem-05112407112D

 19 18  0     0  0  0  0  0  0999 V2000
    5.2690    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8469    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  3  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70629793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
101

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAICAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwDAOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbenzene-1,4-diol;molecular nitrogen

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbenzene-1,4-diol;molecular nitrogen

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylbenzene-1,4-diol;molecular nitrogen

> <PUBCHEM_IUPAC_NAME>
2-methylbenzene-1,4-diol;molecular nitrogen

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylbenzene-1,4-diol;molecular nitrogen

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylhydroquinone;molecular nitrogen

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O2.N2/c1-5-4-6(8)2-3-7(5)9;1-2/h2-4,8-9H,1H3;

> <PUBCHEM_IUPAC_INCHIKEY>
YEVPPYIFQOGUAY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
152.058577502

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
152.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)O)O.N#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)O)O.N#N

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.058577502

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  9  8
7  8  8
8  11  8
9  11  8

$$$$