11789360
  -OEChem-11212212233D

 20 19  0     1  0  0  0  0  0999 V2000
    2.2858    0.9701    0.2797 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    1.6402    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    0.3693   -0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -1.8775    0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.8111   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -0.6533    0.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2656    0.4223   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    0.4754    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -0.5355    0.4960 C  -1  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -1.6832   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -1.0435   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -0.4839    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.2591   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.2090   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.8082    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -2.6701    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -1.3256    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -0.3183    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.8794   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    2.3619    0.5302 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  ISO  1   9  11
M  END
> <DATABASE_ID>
DB17147

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[11CH3]SCC[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-/m0/s1/i1-1

> <INCHI_KEY>
FFEARJCKVFRZRR-JJZBXVGDSA-N

> <FORMULA>
C5H11NO2S

> <MOLECULAR_WEIGHT>
148.21

> <EXACT_MASS>
148.06248359

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031015409585700704

> <JCHEM_AVERAGE_POLARIZABILITY>
15.537609058624898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(11C)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>
{3-[(3R)-3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)butoxy]phenyl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$