71313329
  -OEChem-05102414572D

 15 15  0     0  0  0  0  0  0999 V2000
    3.4030   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  ISO  6   3  13   4  13   5  13   6  13   7  13   8  13
M  END
> <PUBCHEM_COMPOUND_CID>
71313329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-1-(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trienol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino(1,2,3,4,5,6-<SUP>13</SUP>C<SUB>6</SUB>)cyclohexa-1,3,5-trien-1-ol

> <PUBCHEM_IUPAC_NAME>
4-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2/i1+1,2+1,3+1,4+1,5+1,6+1

> <PUBCHEM_IUPAC_INCHIKEY>
PLIKAWJENQZMHA-IDEBNGHGSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
115.07289286

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
115.082

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[13CH]1=[13CH][13C](=[13CH][13CH]=[13C]1N)O

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.07289286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
6  7  8
6  8  8

$$$$