146719
  -OEChem-02252017553D

 20 20  0     1  0  0  0  0  0999 V2000
    1.7349   -0.0989    1.4823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606   -1.5871   -0.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -1.2483    0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    1.3419   -0.1042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.2693    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    0.6621   -0.4042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9159    0.6215    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.5390   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.8037   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.1471   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -0.5487    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    1.1970    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    2.3409    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    0.7736   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.9418   -1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457    1.2325    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.9155   -0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146   -0.3361   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8782   -1.0846    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -2.5414   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03673

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC=CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1

> <INCHI_KEY>
WTOFYLAWDLQMBZ-LURJTMIESA-N

> <FORMULA>
C7H9NO2S

> <MOLECULAR_WEIGHT>
171.217

> <EXACT_MASS>
171.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005259060555924844

> <JCHEM_AVERAGE_POLARIZABILITY>
16.876962598716876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(thiophen-2-yl)propanoic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-1.270882534358182

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6036457036569716

> <JCHEM_PKA_STRONGEST_BASIC>
9.273490359204857

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
42.116600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

$$$$