TIO
  Mrv0541 02241214132D          

 18 18  0  0  0  0            999 V2000
    0.4267    0.9767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -0.2608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0022   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022   -1.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -0.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -0.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -0.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8601   -0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  6  0  0  0
  3 18  1  6  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB08626

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiorphan

> <BRANDS>
THIORPHAN

> <CHEMICAL_FORMULA>
C12H15NO3S

> <MOLECULAR_WEIGHT>
253.317

> <EXACT_MASS>
253.077264041

> <IUPAC_NAME>
2-[(2S)-2-benzyl-3-sulfanylpropanamido]acetic acid

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=LJJKNPQAGWVLDQ-SNVBAGLBSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
10.09

> <JCHEM_LOGP>
1.46

> <JCHEM_POLARIZABILITY>
25.93

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
67.15

> <JCHEM_ROTATABLE_BOND_COUNT>
6

$$$$