Mrv0541 08221314132D          

  5  3  0  0  0  0            999 V2000
    0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000033

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NCCS

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

> <INCHI_KEY>
OGMADIBCHLQMIP-UHFFFAOYSA-N

> <FORMULA>
C2H8ClNS

> <MOLECULAR_WEIGHT>
113.61

> <EXACT_MASS>
113.006597658

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9987657568386272

> <JCHEM_AVERAGE_POLARIZABILITY>
8.65105641127052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethane-1-thiol hydrochloride

> <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>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000033

> <NAME>
Cysteamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00847

> <DRUG_NAME>
Cysteamine

> <CAS_NUMBER>
156-57-0

> <UNII>
IF1B771SVB

$$$$