BTP
  Mrv0541 02231216352D          

 14 14  0  0  0  0            999 V2000
    1.3879    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6735    0.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6735   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    1.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    0.7560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02953

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CS)(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1

> <INCHI_KEY>
ZUEBVBPVXLQMQR-SECBINFHSA-N

> <FORMULA>
C10H12O2S

> <MOLECULAR_WEIGHT>
196.266

> <EXACT_MASS>
196.055800318

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9964450242479702

> <JCHEM_AVERAGE_POLARIZABILITY>
20.600931774394077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-benzyl-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.569147288

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.17606000938367

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.627278066857966

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.3444

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02953

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Thiomethyl-3-Phenylpropanoic Acid

$$$$