CCO
  Mrv0541 02231217172D          

 17 18  0  0  0  0            999 V2000
   -0.0094    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    2.8591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068   -1.5528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -0.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580   -0.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562   -2.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -3.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03928

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CSC1=NC(=NO1)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)

> <INCHI_KEY>
BGDMJXZYDKFEGJ-UHFFFAOYSA-N

> <FORMULA>
C10H7ClN2O3S

> <MOLECULAR_WEIGHT>
270.692

> <EXACT_MASS>
269.986590497

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999324506424584

> <JCHEM_AVERAGE_POLARIZABILITY>
25.15129004103065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
3.2410768219999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8299151059092043

> <JCHEM_PKA_STRONGEST_BASIC>
-1.944495464956582

> <JCHEM_POLAR_SURFACE_AREA>
76.22

> <JCHEM_REFRACTIVITY>
75.35439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03928

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxymethylthio-3-(3-Chlorophenyl)-1,2,4-Oxadiazol

$$$$