284
 OpenBabel05082101102D

  5  4  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
284

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
10.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAACAAAAAAAAAMACAAAAgAIAAAAiAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
formic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
formic acid

>  <PUBCHEM_IUPAC_NAME>
formic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

>  <PUBCHEM_IUPAC_INCHIKEY>
BDAGIHXWWSANSR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.2

>  <PUBCHEM_EXACT_MASS>
46.005479

>  <PUBCHEM_MOLECULAR_FORMULA>
CH2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
46.025

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
46.005479

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
3

>  <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

$$$$
