Mrv0541 06191310392D          

 23 25  0  0  0  0            999 V2000
    8.9765   -3.1632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8641   -5.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3890   -2.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459   -2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6700   -2.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6700   -3.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6265   -3.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3890   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2140   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6265   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4516   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8641   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2140   -5.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4516   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6891   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6891   -5.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
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  7  9  2  0  0  0  0
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  8  9  1  0  0  0  0
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 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022037

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C)C(CS(=O)C2=NC3=C(N2)C=C(O)C=C3)=NC=C1C

> <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)

> <INCHI_KEY>
TWXDTVZNDQKCOS-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O3S

> <MOLECULAR_WEIGHT>
331.389

> <EXACT_MASS>
331.099062115

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.339751686536175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(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>
88.10000000000001

> <JCHEM_REFRACTIVITY>
89.18

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-O-Desmethyl omeprazole

$$$$