767
  -OEChem-05112402172D

  6  5  0     0  0  0  0  0  0999 V2000
    4.2690    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
26.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAACAAAAgAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carbonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
carbonic acid

> <PUBCHEM_IUPAC_NAME>
carbonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
carbonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
BVKZGUZCCUSVTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
62.000393922

> <PUBCHEM_MOLECULAR_FORMULA>
CH2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
62.025

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
62.000393922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$