Mrv0541 06191310392D          

 25 27  0  0  0  0            999 V2000
    9.1275   -3.1633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0150   -5.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5400   -2.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970   -2.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8211   -2.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8211   -3.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7775   -3.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5400   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7775   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025   -3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0150   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025   -3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8400   -3.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8400   -5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2525   -3.1633    0.0000 O   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
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  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  4 20  1  0  0  0  0
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  8  9  1  0  0  0  0
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 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022036

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1)N=C(N2)S(=O)CC1=NC=C(CO)C(OC)=C1C

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

> <INCHI_KEY>
CMZHQFXXAAIBKE-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O4S

> <MOLECULAR_WEIGHT>
361.415

> <EXACT_MASS>
361.109626801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.431762463245654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.1527379666666664

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.415214855701123

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294143138752593

> <JCHEM_PKA_STRONGEST_BASIC>
3.9285008509227963

> <JCHEM_POLAR_SURFACE_AREA>
97.33000000000001

> <JCHEM_REFRACTIVITY>
95.437

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxyomeprazole

$$$$