RRT
  Mrv0541 02231215502D          

 18 18  0  0  0  0            999 V2000
    0.5113   -1.0211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    0.2164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9176    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3466   -1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0611   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    0.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   -0.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.0756    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 13  1  6  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01935

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
REPVVNYZORKKPQ-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>
-0.9996171895071109

> <JCHEM_AVERAGE_POLARIZABILITY>
25.668428403203936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2R)-1-phenyl-3-sulfanylpropan-2-yl]carbamoyl}acetic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5638774999999996

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.040148222970005

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.112389816259238

> <JCHEM_PKA_STRONGEST_BASIC>
-5.383332072581178

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
67.21940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01935

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02817

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(1r)-1-Benzyl-2-Sulfanylethyl]Amino}-3-Oxopropanoic Acid

$$$$