Mrv1718010261720132D          

 39 41  0  0  1  0            999 V2000
    0.8838   -2.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    0.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    1.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    2.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    3.5889    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    3.2869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    2.4619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195    0.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    1.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    2.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 14  1  0  0  0  0
  5 14  1  0  0  0  0
 15  3  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 26 35  2  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01822

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=NC2=C(O)C([H])=C([H])C([H])=C12)[S@](=O)C([H])([H])C1=NC(C)=C([H])C(OC([H])([H])C(F)(F)F)=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H16F3N3O3S/c1-9-6-14(26-8-17(18,19)20)10(2)12(21-9)7-27(25)16-22-11-4-3-5-13(24)15(11)23-16/h3-6,24H,7-8H2,1-2H3,(H,22,23)/t27-/m1/s1

> <INCHI_KEY>
GJTJOZQYAJLAKN-HHHXNRCGSA-N

> <FORMULA>
C17H16F3N3O3S

> <MOLECULAR_WEIGHT>
399.39

> <EXACT_MASS>
399.08644705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.498350758242175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazol-4-ol

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.860660084

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.155110058037195

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.178734378108539

> <JCHEM_PKA_STRONGEST_BASIC>
4.83892402750687

> <JCHEM_POLAR_SURFACE_AREA>
88.1

> <JCHEM_REFRACTIVITY>
94.18039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(R)-[3,6-dimethyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazol-4-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01822

> <NAME>
Hydroxylansoprazole

$$$$