12035
  -OEChem-10051720493D

 19 18  0     1  0  0  0  0  0999 V2000
   -1.4080    2.1982   -1.0440 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -1.5653   -0.9730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -0.8563    0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.1470    1.2616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.1767   -0.3405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    0.0695    0.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7835    1.5538    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -0.8129    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -0.1164    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.4408   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235   -0.2376    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842    2.1575    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.7234    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -0.3930   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468   -0.2028   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9812   -1.5059   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.1477   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    1.4597   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411   -2.1315   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06151

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
PWKSKIMOESPYIA-BYPYZUCNSA-N

> <FORMULA>
C5H9NO3S

> <MOLECULAR_WEIGHT>
163.195

> <EXACT_MASS>
163.030313849

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0002349603993204

> <JCHEM_AVERAGE_POLARIZABILITY>
15.339275209613305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.7113127423333335

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.049469514327951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8175772994337542

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9961464741729806

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
37.6674

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$