847
  Mrv1652305271900072D          

  4  3  0  0  0  0            999 V2000
    4.2369    0.4620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078    0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    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>
BMDB0002991

> <DATABASE_NAME>
bmdb

> <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_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_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>
cysteamine

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002991

> <GENERIC_NAME>
Cysteamine

> <SYNONYMS>
(2-Mercaptoethyl)amine; 2-Amino-1-ethanethiol; 2-Aminoethanethiol; 2-Aminoethyl mercaptan; 2-Mercaptoethanamine; Aminoethyl mercaptan; b-Aminoethanethiol; b-Aminoethylthiol; b-Mercaptoethylamine; Becaptan; beta-Aminoethanethiol; beta-Aminoethylthiol; beta-Mercaptoethylamine; CASH; Cisteamina; Cysteamide; Cysteamin; Cysteamine; Cysteinamine; Decarboxycysteine; Ethanethiolamine; Lambraten; Lambratene; Mecramine; Mercamin; Mercamine; Mercaptamin; Merkamin; Riacon; Thioethanolamine

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