Mrv1718003271814022D          

 18 19  0  0  0  0            999 V2000
    3.8355    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023    0.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    0.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211    0.2062    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_ID>
DB08098

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CSC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)

> <INCHI_KEY>
ITBNJCVIFHSKRL-UHFFFAOYSA-N

> <FORMULA>
C8H5N3O6S

> <MOLECULAR_WEIGHT>
271.207

> <EXACT_MASS>
270.989905597

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
23.66616231882198

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.5480941903333334

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0842499750523333

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8295565439626076

> <JCHEM_POLAR_SURFACE_AREA>
132.5

> <JCHEM_REFRACTIVITY>
68.51429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
\acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08098

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{[5-(5-nitro-2-furyl)-1,3,4-oxadiazol-2-yl]thio}acetic acid

$$$$