156028129
  -OEChem-04112314243D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.3931   -1.8691    2.1580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    2.0338    0.1558 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8768    0.0195   -0.1897 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103   -0.2487    1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283    1.2561   -0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    4.0346    0.3776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -1.4071   -0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188    0.9291    0.0943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778   -1.0688   -1.3838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -0.0862   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -0.2504   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    1.1825    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4302    0.3812    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143   -0.8418    0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    0.5872   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226   -0.9238    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    0.5051   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.1277   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8664   -0.3075   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195    2.4908    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    1.6895    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911    2.7443    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335   -0.7481   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672   -1.3380   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -1.4228    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6515   -2.4958    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -2.1171   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286   -2.8561   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1105   -1.3738    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8261    1.1748   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    1.0302   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.9057   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    1.7513    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    3.3125    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188   -1.2097   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0384   -2.2729   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4562   -1.3259   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -1.1356    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0299   -3.0501    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -2.3574   -2.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006   -3.6888   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    4.6202    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 21  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 24  1  0  0  0  0
  6 22  1  0  0  0  0
  6 42  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 33  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
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 21 22  1  0  0  0  0
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 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 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03659

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
GMZRSGQDJCJNQN-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>
-0.29208587739064634

> <JCHEM_AVERAGE_POLARIZABILITY>
41.00622735960116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[4-chloro-3-hydroxy-5-(pyridin-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>
-1

> <JCHEM_PKA>
13.927913822985582

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.383693884132811

> <JCHEM_PKA_STRONGEST_BASIC>
3.6253596118496016

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
109.79289999999999

> <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

$$$$