10385385
  -OEChem-12072317113D

 40 42  0     0  0  0  0  0  0999 V2000
    1.3543    0.7374    0.7975 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7132   -2.0166   -1.0925 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5546   -0.9738   -0.5635 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587   -1.9404    0.9893 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -0.2610    1.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    2.1442    1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -0.2874    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108   -1.0686    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    1.0460    0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    2.3822   -0.6486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4726    0.6371   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.2272    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409    1.0630   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.1277   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -1.0872    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    0.2445   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    0.5775    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -1.3168    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590   -2.1227   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330    0.5811   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    1.9287   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    2.7823   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -1.7696   -0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809   -0.4423   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080    0.0398    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2934   -1.2323   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9562    1.3426   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5909   -0.3582   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -1.8705    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4437   -1.9418   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -1.6799   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1844   -1.5328    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3980   -3.1521    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6017    1.6094   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    2.3486    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    3.8464   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7041   -2.5437   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910   -0.1990   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183    0.5742   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9825    0.6581    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 21  1  0  0  0  0
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 19 23  1  0  0  0  0
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 21 35  1  0  0  0  0
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 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00184

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

> <INCHI_KEY>
TVMJMCGRSSSSDJ-UHFFFAOYSA-N

> <FORMULA>
C16H14F3N3O3S

> <MOLECULAR_WEIGHT>
385.361

> <EXACT_MASS>
385.070796634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0667954544388076

> <JCHEM_AVERAGE_POLARIZABILITY>
33.13314166219823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole

> <JCHEM_LOGP>
3.139749140666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.60359305780716

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.318890042542218

> <JCHEM_PKA_STRONGEST_BASIC>
3.86544524126294

> <JCHEM_POLAR_SURFACE_AREA>
84.94

> <JCHEM_REFRACTIVITY>
87.08440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lansoprazole sulfone

> <JCHEM_VEBER_RULE>
0

$$$$