68827333
  -OEChem-04252423272D

 16 15  0     0  0  0  0  0  0999 V2000
    3.9030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0600    0.0000 Li  0  4  0  0  0  0  0  0  0  0  0  0
    2.5000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    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 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  RAD  1   9   2
M  END
> <PUBCHEM_COMPOUND_CID>
68827333

> <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>
AAADcYhiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
WEAGERKZQKSMQV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
116.06876728

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7LiNO

> <PUBCHEM_MOLECULAR_WEIGHT>
116.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
[Li].C1=CC(=CC=C1N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[Li].C1=CC(=CC=C1N)O

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.06876728

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <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

$$$$