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
> <DATABASE_ID>
DB08626

> <DATABASE_NAME>
drugbank

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

> <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>
LJJKNPQAGWVLDQ-SNVBAGLBSA-N

> <FORMULA>
C12H15NO3S

> <MOLECULAR_WEIGHT>
253.317

> <EXACT_MASS>
253.077264041

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997710836126881

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92885508957187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.463864048333333

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.090626719633372

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.017451249075989

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0943681882024494

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
67.1479

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08626

> <SECONDARY_ACCESSION_NUMBERS>
DB01654

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiorphan

$$$$