122706489
  -OEChem-10051719443D

 15 14  0     1  0  0  0  0  0999 V2000
    1.7940   -0.1348    0.7631 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -0.1265    0.6717 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0478   -1.6808   -0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -0.3935    0.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6208    1.9128    0.1656 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5445    0.6254   -0.5973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9399    0.3032   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -0.5060   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    0.8669   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.5417   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    1.1545   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    2.2267    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    2.6673   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    1.8114    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.4411    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB01915

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FXIRVRPOOYSARH-REOHCLBHSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

> <INCHI_KEY>
FXIRVRPOOYSARH-REOHCLBHSA-N

> <FORMULA>
C3H7NO3S

> <MOLECULAR_WEIGHT>
137.158

> <EXACT_MASS>
137.014663785

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020091262729874167

> <JCHEM_AVERAGE_POLARIZABILITY>
12.407978630322951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(hydroxysulfanyl)propanoic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-3.1719369864331757

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.956654975909819

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8658558524872375

> <JCHEM_PKA_STRONGEST_BASIC>
8.688024607915173

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
30.0005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$