I38
  Mrv0541 02241213452D          

 12 11  0  0  0  0            999 V2000
   -2.5839   -0.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    1.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -0.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888    0.1838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9888    1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    0.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -1.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07939

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(NC(=O)CCS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1

> <INCHI_KEY>
JIAFOCJABIEPNM-SCSAIBSYSA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.221

> <EXACT_MASS>
177.045963913

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998660524873161

> <JCHEM_AVERAGE_POLARIZABILITY>
17.55558292227897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(3-sulfanylpropanamido)propanoic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.08873062533333367

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.121979577860884

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.949046895803799

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2042050829181767

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
42.371300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07939

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-MERCAPTOPROPANOYL)-D-ALANINE

$$$$