24682
  -OEChem-05251300432D

  4  3  0     0  0  0  0  0  0999 V2000
    2.8660    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24682

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
61.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sulfur trioxide

> <PUBCHEM_IUPAC_CAS_NAME>
sulfur trioxide

> <PUBCHEM_IUPAC_NAME>
sulfur trioxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sulfur trioxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sulfur trioxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/O3S/c1-4(2)3

> <PUBCHEM_IUPAC_INCHIKEY>
AKEJUJNQAAGONA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
79.956815

> <PUBCHEM_MOLECULAR_FORMULA>
O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
80.0632

> <PUBCHEM_OPENEYE_CAN_SMILES>
O=S(=O)=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
O=S(=O)=O

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
79.956815

> <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

$$$$