447827
  -OEChem-10051720223D

 20 19  0     1  0  0  0  0  0999 V2000
    1.4904   -0.5984    0.9660 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.6052   -0.5352 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    1.3648   -0.2041 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    1.6873    0.6412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7910    1.1575   -0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499   -1.2963    0.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -1.3474   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -0.6269    0.4203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6250   -0.7135   -0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    0.8061   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.1719    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549   -2.3917   -0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877   -1.3854   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -0.6389    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    0.2867   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -1.3232   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6840   -0.8699    1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -2.2696    0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    0.3369    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.6117    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
YHBNXKYHZMAFED-VKHMYHEASA-N

> <FORMULA>
C5H9F2NO2S

> <MOLECULAR_WEIGHT>
185.192

> <EXACT_MASS>
185.032205637

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031273358091745695

> <JCHEM_AVERAGE_POLARIZABILITY>
15.767581550411487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(difluoromethyl)sulfanyl]butanoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-1.1302659762821645

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9532956531596704

> <JCHEM_PKA_STRONGEST_BASIC>
9.502217094114352

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
37.7638

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$