L03
  Mrv0541 02241213502D          

 14 15  0  0  0  0            999 V2000
    1.4080    2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    2.0664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    1.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    0.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -0.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    0.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6587   -2.6979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08062

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC1=NN=C(N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)

> <INCHI_KEY>
YXVAYMRODBYXIQ-UHFFFAOYSA-N

> <FORMULA>
C9H8ClN3S

> <MOLECULAR_WEIGHT>
225.698

> <EXACT_MASS>
225.012745668

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03656179911730232

> <JCHEM_AVERAGE_POLARIZABILITY>
22.657369701214435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.8356062016666668

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.420738170066315

> <JCHEM_PKA_STRONGEST_BASIC>
1.735857424235429

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
71.36760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08062

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE

$$$$