Mrv1718010261720052D          

 39 41  0  0  1  0            999 V2000
   -0.3984    0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8180    0.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409   -1.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    2.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    1.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    1.8580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    0.3322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7493   -0.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502   -0.7457    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  3  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  2  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 24 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>
DBMET01657

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=NC2=C1C([H])=C(O)C([H])=C2[H])[S@@](=O)C([H])([H])C1=NC([H])=C(C(OC([H])([H])[H])=C1C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)22-3)8-23(21)16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)/t23-/m0/s1

> <INCHI_KEY>
TWXDTVZNDQKCOS-QHCPKHFHSA-N

> <FORMULA>
C16H17N3O3S

> <MOLECULAR_WEIGHT>
331.39

> <EXACT_MASS>
331.099062593

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.3360862134943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-6-ol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.287615067333333

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.64504567202295

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.026308551475472

> <JCHEM_PKA_STRONGEST_BASIC>
4.7727580095166475

> <JCHEM_POLAR_SURFACE_AREA>
88.1

> <JCHEM_REFRACTIVITY>
89.17999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-3H-1,3-benzodiazol-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01657

> <NAME>
5-O-Desmethylomeprazole

> <UNII>
70LM138BBC

$$$$