Mrv0541 06191310392D          

 25 27  0  0  0  0            999 V2000
    9.3338   -3.1632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2214   -5.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463   -2.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   -2.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0272   -3.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838   -3.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9838   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8089   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2214   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713   -5.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8177   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0464   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0464   -5.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7463   -5.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM022039

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(C)C(OC)=C1CO

> <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_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

> <NAME>
3-Hydroxyomeprazole

$$$$