5150118
  -OEChem-05142413272D

 13 12  0     0  0  0  0  0  0999 V2000
    3.2693    0.3258    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.2693   -1.4284    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5897    1.5546    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.9489   -0.9346    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.5897   -0.9346    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.8492    0.7557    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.2693    2.0484    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.8492   -0.1357    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.1357    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.6893    0.7557    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.9489    1.5546    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.2693   -2.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  8   1   2   2  -1   3  -1   4  -1   5  -1   6  -1   7  -1   8  -1
M  CHG  3   9  -1  10  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5150118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
143

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBwAAAAAAAgAAAAAAAAEiRIkAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAAAAAAAAACAAABAAAAAAAAgAAAACAAAAAgIAAAAAAAAAAAAAAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ferrous;cyclopenta-1,3-diene

> <PUBCHEM_IUPAC_CAS_NAME>
cyclopenta-1,3-diene;iron(2+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclopenta-1,3-diene;iron(2+)

> <PUBCHEM_IUPAC_NAME>
cyclopenta-1,3-diene;iron(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclopenta-1,3-diene;iron(2+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferrous;cyclopenta-1,3-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C5H.Fe/c2*1-2-4-5-3-1;/h2*1H;/q2*-5;+2

> <PUBCHEM_IUPAC_INCHIKEY>
NHMCPAQVYGMWBQ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
177.950586

> <PUBCHEM_MOLECULAR_FORMULA>
C10H2Fe-8

> <PUBCHEM_MOLECULAR_WEIGHT>
177.97

> <PUBCHEM_OPENEYE_CAN_SMILES>
[CH-]1[C-]=[C-][C-]=[C-]1.[CH-]1[C-]=[C-][C-]=[C-]1.[Fe+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[CH-]1[C-]=[C-][C-]=[C-]1.[CH-]1[C-]=[C-][C-]=[C-]1.[Fe+2]

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.950586

> <PUBCHEM_TOTAL_CHARGE>
-8

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  10  6
1  11  6
1  2  6
1  3  6
1  4  6
1  5  6
1  6  6
1  7  6
1  8  6
1  9  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
2  4  8
2  5  8
3  6  8
3  7  8
4  9  8
5  8  8
6  10  8
7  11  8
8  9  8

$$$$