1129
  Mrv0541 02231215162D          

 25 27  0  0  1  0            999 V2000
    5.1662    1.2111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5288   -2.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.2111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538   -2.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 18 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01129

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCCOC1=C(C)C(CS(=O)C2=NC3=CC=CC=C3N2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)

> <INCHI_KEY>
InChIKey=YREYEVIYCVEVJK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63690033611189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
359.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methane}sulfinyl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.0907432303333326

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MASS>
359.443

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.329381007589777

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710821346507

> <JCHEM_PKA_STRONGEST_BASIC>
4.23997374588058

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
98.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01129

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rabeprazole

> <SYNONYMS>
Clofezone

> <BRANDS>
AcipHex; Pariet

> <SALTS>
Rabeprazole Sodium

$$$$