17753922
  -OEChem-10051720233D

 22 21  0     1  0  0  0  0  0999 V2000
    0.6234   -0.4499    1.0174 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -1.6589   -0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.5354    0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -1.2221    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    1.8477   -0.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    0.6412   -0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7898    0.6986    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    0.5970    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -0.5528   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.0862   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.7208   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    0.6053   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061    1.7066    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124    0.4237    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    0.8398   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.5165    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    1.8427   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    2.6711   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704    1.6354   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0703    0.1388   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.9654   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -2.4175   -0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03858

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
BYMSHHJFWDLNBG-YFKPBYRVSA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.221

> <EXACT_MASS>
177.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007992447550564719

> <JCHEM_AVERAGE_POLARIZABILITY>
17.756090119385103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(2-oxopropyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.10

> <JCHEM_LOGP>
-2.9090262510141933

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.52262480646127

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1631426762037296

> <JCHEM_PKA_STRONGEST_BASIC>
9.093042907846035

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
42.657900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$