CBC
  Mrv0541 02241213292D          

 27 29  0  0  0  0            999 V2000
   -2.7701    1.8460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451    1.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5951    1.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    0.1960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -0.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    1.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    0.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878    0.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -0.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.7960    0.0000 Cl  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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07544

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC=CC=C1S(=O)(=O)NNC(=O)C1=CC2=CC(Cl)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)

> <INCHI_KEY>
ZLQBZYKAQQWOTK-UHFFFAOYSA-N

> <FORMULA>
C16H10ClF3N2O4S

> <MOLECULAR_WEIGHT>
418.775

> <EXACT_MASS>
418.00018983

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5442621218812564

> <JCHEM_AVERAGE_POLARIZABILITY>
35.715517714532155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N'-[2-(trifluoromethyl)benzenesulfonyl]-1-benzofuran-2-carbohydrazide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.405019337666667

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.923283362064888

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.033032112263394

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939597677132804

> <JCHEM_POLAR_SURFACE_AREA>
88.41000000000001

> <JCHEM_REFRACTIVITY>
91.2494

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07544

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-(5-CHLOROBENZOFURAN-2-CARBONYL)-2-(TRIFLUOROMETHYL)BENZENESULFONOHYDRAZIDE

$$$$