Mrv1909 04112318362D          

 28 30  0  0  0  0            999 V2000
    7.6725  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6725  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870  -11.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1015  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1015  -10.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3870  -10.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269  -10.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371  -10.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515  -10.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2515   -9.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5413   -8.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269   -9.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -8.9835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9773  -10.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6794  -10.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3803  -10.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6793   -9.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805  -11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0951  -11.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8095  -11.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8093  -10.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0947  -10.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946   -9.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.5237  -11.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2381  -12.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9362  -11.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1112  -12.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5371  -11.4585    0.0000 O   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  2  0  0  0  0
  5  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  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
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
  8 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03663

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC=C(Cl)C(=C1O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14Cl2N2O4S/c1-28(26,27)11-5-6-12(14(21)10-11)19(25)23-16-8-7-13(20)17(18(16)24)15-4-2-3-9-22-15/h2-10,24H,1H3,(H,23,25)

> <INCHI_KEY>
NXGJGQGGTIPHJT-UHFFFAOYSA-N

> <FORMULA>
C19H14Cl2N2O4S

> <MOLECULAR_WEIGHT>
437.29

> <EXACT_MASS>
436.0051335

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6642426154638601

> <JCHEM_AVERAGE_POLARIZABILITY>
40.91885298282297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[4-chloro-2-hydroxy-3-(pyridin-2-yl)phenyl]-4-methanesulfonylbenzamide

> <JCHEM_LOGP>
3.6253664556666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.59997734407941

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.70398543895769

> <JCHEM_PKA_STRONGEST_BASIC>
2.9846215977296526

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
109.79289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03663

> <NAME>
Vismodegib M14 metabolite

> <UNII>
A639XYN7VC

$$$$