84815
  -OEChem-10051720043D

 20 19  0     1  0  0  0  0  0999 V2000
   -2.3216   -0.9566   -0.3220 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990   -1.6377   -0.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -0.3325    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.8951   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.7632    0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5692    0.6484   -0.3663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2637   -0.4848    1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5805   -0.4573   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    0.5622   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    0.9659    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    1.6382    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681    0.4775   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025   -0.3126    1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.3374    1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    2.1078    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    2.6688   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6667    0.8659    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551    0.3793   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070    1.3686   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -2.3503   -0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  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
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02893

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

> <INCHI_KEY>
FFEARJCKVFRZRR-SCSAIBSYSA-N

> <FORMULA>
C5H11NO2S

> <MOLECULAR_WEIGHT>
149.211

> <EXACT_MASS>
149.051049291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031015409585700704

> <JCHEM_AVERAGE_POLARIZABILITY>
15.464914492672031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-2.189326616871282

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5319210041042344

> <JCHEM_PKA_STRONGEST_BASIC>
9.502323343916569

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
37.586000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$