Mrv0541 05041400422D          

  9  8  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  6  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02780

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CS)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c5-3(2-8)1-4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
UGPZHAXXEJECMI-GSVOUGTGSA-N

> <FORMULA>
C4H9NO2S

> <MOLECULAR_WEIGHT>
135.185

> <EXACT_MASS>
135.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00580307876616637

> <JCHEM_AVERAGE_POLARIZABILITY>
13.358237340231279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-amino-4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-2.709137453265194

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.546545246510187

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0577368061915555

> <JCHEM_PKA_STRONGEST_BASIC>
10.631082413058333

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
32.8479

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02780

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Beta-3-Cysteine

$$$$