3080775
  -OEChem-10051719543D

 18 17  0     1  0  0  0  0  0999 V2000
    1.3072   -0.4267    1.2304 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -0.7767   -0.5246 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944   -1.5499   -0.9020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.4916    0.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.8189   -0.7068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792    0.6583   -0.3878 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2641    0.9934    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083   -0.4946   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    0.2690   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    0.4154   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.8435    0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    1.2722    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    1.6232   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184    2.6126   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -2.2846   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    1.3197   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.1650   -1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -0.0396    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02361

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PYFNLWPQPNXHCS-VKHMYHEASA-N/SDF?record_type=3d

> <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

$$$$