156028055
  -OEChem-04112314263D

 42 44  0     0  0  0  0  0  0999 V2000
   -3.4916   -2.2366    1.9978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2757   -2.5040   -0.3763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6442    1.6719    0.0061 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1889    1.6044    1.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3980    2.9681   -0.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511   -2.6528   -0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    3.2539    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -0.6634   -0.0985 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    0.9982   -1.0713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570    0.7591   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -0.6955   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -1.0838   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -0.2583    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    1.0491   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525   -0.5788   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -0.9856    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    0.3218   -1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -0.1578   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -1.4424   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7565    0.7686   -1.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -2.4307   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954    0.4176    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479   -1.9257   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -2.8517   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062    0.7243    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045    1.6891    1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    2.3094    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    1.9317   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6744   -0.4928    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    1.8315   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    0.5563   -1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    0.8926    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693    0.3336    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3394    0.7318   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8892   -0.2374   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7137    1.2943   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -3.2073   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -3.9051   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    0.2358    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.9492    2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921    2.3822   -1.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6003    3.3791    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  6 19  2  0  0  0  0
  7 27  1  0  0  0  0
  7 42  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 33  1  0  0  0  0
  9 22  2  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  2  0  0  0  0
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 15 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  2  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03660

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PRRAONUTRGFXQW-UHFFFAOYSA-N/SDF?record_type=3d

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

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

> <INCHI_KEY>
PRRAONUTRGFXQW-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>
-0.006219486706959596

> <JCHEM_AVERAGE_POLARIZABILITY>
40.50205225336353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[4-chloro-3-(5-hydroxypyridin-2-yl)phenyl]-4-methanesulfonylbenzamide

> <JCHEM_LOGP>
3.6253664556666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.531943737402214

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.172265838671876

> <JCHEM_PKA_STRONGEST_BASIC>
3.6645310892195098

> <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

$$$$