281
  -OEChem-05112422372D

  2  1  0     0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carbon monoxide

> <PUBCHEM_IUPAC_CAS_NAME>
carbon monoxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
carbon monoxide

> <PUBCHEM_IUPAC_NAME>
carbon monoxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
carbon monoxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbon monoxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CO/c1-2

> <PUBCHEM_IUPAC_INCHIKEY>
UGFAIRIUMAVXCW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
27.994914619

> <PUBCHEM_MOLECULAR_FORMULA>
CO

> <PUBCHEM_MOLECULAR_WEIGHT>
28.010

> <PUBCHEM_OPENEYE_CAN_SMILES>
[C-]#[O+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[C-]#[O+]

> <PUBCHEM_CACTVS_TPSA>
1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
27.994914619

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
2

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$