Mrv2304 02122421382D          

 53 54  0  0  1  0            999 V2000
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   -2.5088    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6449   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8199   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -2.5559    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
   -4.8199   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5824   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -3.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -1.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0574   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2949    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7074    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5804    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093    0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -2.5559    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    4.0733   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3108   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -3.2233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -1.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    1.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.6039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 37 43  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
M  CHG  4   8   1   9  -1  33   1  34  -1
M  END
> <DATABASE_ID>
DBSALT003494

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.CC1=C(C[S@@+]([O-])C2=NC3=C(N2)C=CC=C3)N=CC=C1OCC(F)(F)F.CC1=C(C[S@@+]([O-])C2=NC3=C(N2)C=CC=C3)N=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/2C16H14F3N3O2S.3H2O/c2*1-10-13(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*2-7H,8-9H2,1H3,(H,21,22);3*1H2/t2*25-;;;/m11.../s1

> <INCHI_KEY>
XTQWZVSRVXCIGB-BBBDYAHLSA-N

> <FORMULA>
C32H34F6N6O7S2

> <MOLECULAR_WEIGHT>
792.77

> <EXACT_MASS>
792.183458785

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9311736486511337

> <JCHEM_AVERAGE_POLARIZABILITY>
34.538173761789764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
3.0328552366666672

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <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>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dexlansoprazole sesquihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003494

> <NAME>
Dexlansoprazole sesquihydrate

> <DRUG_DRUGBANK_ID>
DB05351

> <DRUG_NAME>
Dexlansoprazole

> <CAS_NUMBER>
313640-86-7

> <UNII>
HS2S9VK3NH

$$$$