Mrv1718010271711072D          

 25 27  0  0  0  0            999 V2000
   -3.2426    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 18  7  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 24  3  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 25 17  1  0  0  0  0
 25 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00188

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=C(CO)C(OC)=C(C)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O4S/c1-10-7-18-15(12(8-21)16(10)24-3)9-25(22)17-19-13-5-4-11(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)

> <INCHI_KEY>
IGVYIWUGJPECAJ-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O4S

> <MOLECULAR_WEIGHT>
361.415

> <EXACT_MASS>
361.109626801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
38.297686608454605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methoxy-2-{[(6-methoxy-1H-1,3-benzodiazol-2-yl)sulfinyl]methyl}-5-methylpyridin-3-yl)methanol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.1527379666666664

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.362930041202372

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294130001887263

> <JCHEM_PKA_STRONGEST_BASIC>
3.9164735974234484

> <JCHEM_POLAR_SURFACE_AREA>
97.33000000000001

> <JCHEM_REFRACTIVITY>
95.437

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-methoxy-2-[(5-methoxy-3H-1,3-benzodiazol-2-ylsulfinyl)methyl]-5-methylpyridin-3-yl}methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00188

> <NAME>
3-Hydroxyomeprazole

> <UNII>
550KL7411S

$$$$