193613
  -OEChem-02232018263D

 27 27  0     1  0  0  0  0  0999 V2000
    0.5374   -0.2494   -0.3797 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    1.3839   -1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5870    1.4396    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.3571    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -0.6897   -0.2673 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9611   -1.0760    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -0.8771    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -0.3663    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926   -1.0856   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    0.8180    0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409    0.8042   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -0.6121   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486    1.2913    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6346    0.5762   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -1.0095   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -2.1593    0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.7959    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -0.5873    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.9731    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5301   -2.0120   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    1.3837    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -1.1793   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2573   -2.3664    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7686   -1.1687   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    2.2168    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    0.9450   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    2.3508   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04531

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CSCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
GHBAYRBVXCRIHT-VIFPVBQESA-N

> <FORMULA>
C10H13NO2S

> <MOLECULAR_WEIGHT>
211.281

> <EXACT_MASS>
211.066699355

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007223241817727377

> <JCHEM_AVERAGE_POLARIZABILITY>
22.67392851670039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(benzylsulfanyl)propanoic acid

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.7841061019482994

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4173224216262876

> <JCHEM_PKA_STRONGEST_BASIC>
9.136546476674273

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
57.536400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-vinyl-phenol

> <JCHEM_VEBER_RULE>
0

$$$$