9578005
  -OEChem-10061700003D

 39 41  0     1  0  0  0  0  0999 V2000
    1.1514   -0.4754    1.0039 S   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7954    2.4715    0.5638 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6198    1.6987    1.4763 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4572    1.8379   -0.6985 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.0647   -0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -1.7512    1.8228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -0.2040    1.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.4667   -0.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -2.6357   -0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.9043   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521   -1.3183   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512   -0.3721   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8299   -0.0433    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    0.2316    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.6451   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -0.8103   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    1.0708   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    0.2975    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -2.1603   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    1.1573   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -3.0243   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    0.8100    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7938    1.2327   -1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    0.1620    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7771    1.5527    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851   -1.7397   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6417   -0.0690   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -0.5773    2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723    1.4512   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    1.2207   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    1.7035   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7166   -0.0312    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -2.5403   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    1.4883   -2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -4.0871   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3073    0.8803    0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034    1.6265   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784   -0.0429    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -0.5714    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
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 21 35  1  0  0  0  0
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 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05351

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1

> <INCHI_KEY>
MJIHNNLFOKEZEW-RUZDIDTESA-N

> <FORMULA>
C16H14F3N3O2S

> <MOLECULAR_WEIGHT>
369.36

> <EXACT_MASS>
369.075882366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.49982353565959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.0328552366666672

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.304225315170914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710249119909

> <JCHEM_PKA_STRONGEST_BASIC>
4.162938764258435

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
87.60800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexlansoprazole

> <JCHEM_VEBER_RULE>
0

$$$$