68827330
  -OEChem-04252403422D

 16 15  0     0  0  0  0  0  0999 V2000
    0.5369    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    5.9300    0.0000 Li  0  4  0  0  0  0  0  0  0  0  0  0
    3.6720    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  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>
68827330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
74.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYhiIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAHbIgKJiKSkZOAcABk0BEI2AeQQAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
OWGDRXNILHSIPC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
116.06876728

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7LiNO

> <PUBCHEM_MOLECULAR_WEIGHT>
116.1

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
[Li].C1=CC=C(C(=C1)N)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  6  8
5  7  8
6  8  8
7  8  8

$$$$