Mrv1652303102016472D          

  5  4  0  0  0  0            999 V2000
   12.4281  -13.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2531  -13.2962    0.0000 S   0  0  0  0  0  3  0  0  0  0  0  0
   13.6656  -14.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656  -12.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0781  -11.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095969

> <DATABASE_NAME>
bmdb

> <SMILES>
O[S](O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/CH2NO2S/c2-1-5(3)4/h3-4H

> <INCHI_KEY>
QYFNKYSGTDITHU-UHFFFAOYSA-N

> <FORMULA>
CH2NO2S

> <MOLECULAR_WEIGHT>
92.097

> <EXACT_MASS>
91.980624003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
7.012236731281856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxy-lambda3-sulfanecarbonitrile

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.5677999999999999

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.31625246233585

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207679910402014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.888490287086733

> <JCHEM_POLAR_SURFACE_AREA>
64.25

> <JCHEM_REFRACTIVITY>
17.5406

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxy-lambda3-sulfanecarbonitrile

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095969

> <GENERIC_NAME>
Cyanosulfurous acid anion

$$$$