118985556
  -OEChem-10051719243D

 11 10  0     0  0  0  0  0  0999 V2000
    2.1105    0.1771    0.0152 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9541   -0.1033    0.0187 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6037    0.5164   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -0.5902   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    1.1652    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    1.1288   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0872   -0.6726    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1148   -0.7119   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    0.6149    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -1.2274   -0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -1.2417    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
DB00847

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2

> <INCHI_KEY>
UFULAYFCSOUIOV-UHFFFAOYSA-N

> <FORMULA>
C2H7NS

> <MOLECULAR_WEIGHT>
77.149

> <EXACT_MASS>
77.029919919

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987657568386272

> <JCHEM_AVERAGE_POLARIZABILITY>
8.651056413998477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-thiol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.41661316428888157

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.422940354198866

> <JCHEM_PKA_STRONGEST_BASIC>
10.398577468244163

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
22.393700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$