65632
  -OEChem-10051720453D

 26 26  0     1  0  0  0  0  0999 V2000
    4.5934   -1.0590   -0.8393 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891   -0.0542    0.4438 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    1.0425   -1.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    1.4897    1.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6046   -0.5597   -1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621   -1.2798    0.6831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.4974   -0.1039 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    0.1626    0.2916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5761   -1.2597    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -1.6533    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    0.2160   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    1.1391    0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.3628    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    0.4955   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -0.5397   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    0.8848    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813   -1.9535    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.3268    1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6123   -1.1467    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   -2.7333    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    0.2238   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.4869   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589    2.2789    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    0.6145   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0373    1.4414   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3075   -1.2349   -1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05057

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CSCC(=O)NC1CCSC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO4S2/c10-6(3-14-4-7(11)12)9-5-1-2-15-8(5)13/h5H,1-4H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
QGFORSXNKQLDNO-UHFFFAOYSA-N

> <FORMULA>
C8H11NO4S2

> <MOLECULAR_WEIGHT>
249.307

> <EXACT_MASS>
249.012949225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993963210598037

> <JCHEM_AVERAGE_POLARIZABILITY>
23.915041925607927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(2-oxothiolan-3-yl)carbamoyl]methyl}sulfanyl)acetic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.6512682253333334

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200919599206681

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7855771119455794

> <JCHEM_PKA_STRONGEST_BASIC>
-3.721009158261745

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
57.91530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$