11083886
  -OEChem-04242406492D

 14 14  0     0  0  0  0  0  0999 V2000
    3.4030    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.1550    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 H   2  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  3  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  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  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  ISO  2  10   3  11   3
M  END
> <PUBCHEM_COMPOUND_CID>
11083886

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADASBmAAwBoAAAgCQBiBCAAAiAAAgIAAIiAAGCIgIpiKCERKAcAAkwBEImA+AwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3,5-ditritio-benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3,5-ditritiobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3,5-ditritiobenzonitrile

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3,5-ditritiobenzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3,5-ditritio-benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3,5-ditritio-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H/i3T,4T

> <PUBCHEM_IUPAC_INCHIKEY>
CVNOWLNNPYYEOH-PZFLKRBQSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
123.053562282

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5NO

> <PUBCHEM_MOLECULAR_WEIGHT>
123.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C#N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[3H]C1=CC(=CC(=C1O)[3H])C#N

> <PUBCHEM_CACTVS_TPSA>
44

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
123.053562282

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$