Mrv1909 02082019552D          

 21 23  0  0  0  0            999 V2000
    2.9440   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    0.4009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315    0.4009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.3134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690    0.5115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 14  2  0  0  0  0
 13 20  1  0  0  0  0
 17 21  1  0  0  0  0
  8 12  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07187

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(OC2=CC=C(Cl)C=C12)S(=O)(=O)C1=NNC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)

> <INCHI_KEY>
FXFPQPNUMWQRAO-UHFFFAOYSA-N

> <FORMULA>
C13H9ClN2O4S

> <MOLECULAR_WEIGHT>
324.74

> <EXACT_MASS>
323.997155183

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.030544084550818296

> <JCHEM_AVERAGE_POLARIZABILITY>
30.10403997275957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.2299239683333334

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501600950584224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.106963521991114

> <JCHEM_POLAR_SURFACE_AREA>
88.74

> <JCHEM_REFRACTIVITY>
76.6648

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CP-744809

$$$$