847
  Mrv0541 02231215032D          

  4  3  0  0  0  0            999 V2000
    4.2366    0.4620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0495    0.0000 C   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
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00847

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB00847

> <SECONDARY_ACCESSION_NUMBERS>
APRD00896

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cysteamine

> <SYNONYMS>
2-amino-1-ethanethiol; 2-amino-ethanethiol; 2-aminoethanethiol; beta-aminoethanethiol; beta-Mercaptoethylamine; Cysteamine; MEA; Mercaptamina; Mercaptamine; Mercaptaminum; Thioethanolamine; β-aminoethylthiol; β-MEA

> <PRODUCTS>
Cystadrops; Cystagon; Cystaran; PROCYSBI Delayed-release; Procysbi

> <INTERNATIONAL_BRANDS>
Cystagon; Cystaran; Procysbi

> <SALTS>
Cysteamine bitartrate; Cysteamine hydrochloride

$$$$