6395
  -OEChem-05122415362D

  9  8  0     0  0  0  0  0  0999 V2000
    2.8660    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6395

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
92.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYAAMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQACAAAAAAAAACCAAAAAIIAAAAAAHAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methanesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
methanesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
methanesulfonic acid

> <PUBCHEM_IUPAC_NAME>
methanesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methanesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
mesylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
AFVFQIVMOAPDHO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
95.98811516

> <PUBCHEM_MOLECULAR_FORMULA>
CH4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
96.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
95.98811516

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$