COL
  Mrv0541 02231215562D          

 18 19  0  0  0  0            999 V2000
    2.0910   -0.4666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226   -0.7215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1226    0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    1.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    2.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -0.0541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6700   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -0.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02072

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)NC1=C(C(O)=O)C2=C(CSCC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
ZPDVRWNOCOREGF-UHFFFAOYSA-N

> <FORMULA>
C10H9NO5S2

> <MOLECULAR_WEIGHT>
287.312

> <EXACT_MASS>
286.992213783

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.999471134223717

> <JCHEM_AVERAGE_POLARIZABILITY>
26.65062924344918

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxyformamido)-4H,5H,7H-thieno[2,3-c]thiopyran-3-carboxylic acid

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
2.3641499616666666

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.747341450034316

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9784435389638033

> <JCHEM_PKA_STRONGEST_BASIC>
-7.359022897943639

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
67.0302

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02072

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00987

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Oxalyl-Amino)-4,7-Dihydro-5h-Thieno[2,3-C]Thiopyran-3-Carboxylic Acid

$$$$