Mrv0541 05041411002D          

 10  9  0  0  1  0            999 V2000
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  5  1  1  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02361

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CSSC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S2/c1-8-9-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
PYFNLWPQPNXHCS-VKHMYHEASA-N

> <FORMULA>
C4H9NO2S2

> <MOLECULAR_WEIGHT>
167.25

> <EXACT_MASS>
167.007469917

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008959973203578775

> <JCHEM_AVERAGE_POLARIZABILITY>
16.089591186660716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-2.2734426966840964

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1472949929438694

> <JCHEM_PKA_STRONGEST_BASIC>
9.043103293896758

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
41.0095

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02361

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02865

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Methyl Thiocysteine Group

$$$$