16750083
  -OEChem-10051721113D

 22 21  0     1  0  0  0  0  0999 V2000
   -4.8571    0.8936    0.3296 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -1.4691   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.8115    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8075    0.2295   -0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2639    0.1175    0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -0.5019   -0.0036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1246    0.4157    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303   -0.4263   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.4692    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -0.1301   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.5287   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -1.0474   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    0.9768    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739    1.4272   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062    0.4814    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.9463    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -2.2408    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -1.9684    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.1735   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -1.1498    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312    0.1622   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    2.4411   -0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07939

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$