156028028
  -OEChem-04112314363D

 42 44  0     0  0  0  0  0  0999 V2000
   -3.1959   -2.3303    1.9733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -2.1522   -0.3504 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    1.3383   -0.1067 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418    1.3453    0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557    1.8576   -1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5323    0.4597    0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -2.6645   -0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.5981   -0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    0.9573    1.3200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0292    0.5212   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -0.7831   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -0.9363   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -0.3146   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.0416   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433   -0.4642    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823    0.8544   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -1.1164    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    0.2022   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -1.4501   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850   -2.2704   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -1.6486   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.7197    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    2.7427    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -2.6265   -0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    1.3908   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    2.3687   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056    1.9144    1.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633    2.6415    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4744   -0.7233    1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    1.6223   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250    0.4713   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.3919    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -3.0883   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    2.3902    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5299    3.3735    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2457    3.2990    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986   -3.6707   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    1.1724   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.9117    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410    2.9171   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109    2.0890    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153    3.3993    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 32  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 28  2  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03663

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$