679
  -OEChem-10051719293D

 10  9  0     0  0  0  0  0  0999 V2000
    0.1817    0.0065   -0.5212 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.0532    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    1.3112    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826   -1.3709    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    2.2796   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9369    1.2252    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    1.2284   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -1.3601   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.2894    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.3059   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01093

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IAZDPXIOMUYVGZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CS(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3

> <INCHI_KEY>
IAZDPXIOMUYVGZ-UHFFFAOYSA-N

> <FORMULA>
C2H6OS

> <MOLECULAR_WEIGHT>
78.133

> <EXACT_MASS>
78.013935504

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.907572341408355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methanesulfinylmethane

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.407865647333333

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.980512777159162

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
20.7254

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$