LIT
  Mrv0541 02241213522D          

 18 19  0  0  0  0            999 V2000
    1.2405    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -1.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -2.0609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -1.8310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -2.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4776   -2.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -3.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    1.9706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5260    2.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9550    2.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -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>
InChIKey=ITBNJCVIFHSKRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.9866120997652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.989905597

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5N3O6S

> <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_MASS>
271.207

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1135979249112817

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0913927914648363

> <JCHEM_POLAR_SURFACE_AREA>
135.17999999999998

> <JCHEM_REFRACTIVITY>
69.51849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

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

$$$$