Mrv0541 05041410482D          

 25 27  0  0  1  0            999 V2000
   12.1808    6.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1795    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5819    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1694    7.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3229    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1694    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3444    7.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663    4.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808    4.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6084    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0374    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1808    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3444    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9319    6.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4663    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0387    5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953    4.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7924    5.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249    6.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3242    4.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    5.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7519    5.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3242    5.2906    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
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 17 13  1  0  0  0  0
 19  9  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 23  2  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  6  0  0  0
 25 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13762

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCCOC1=CC=NC(C[S@@](=O)C2=NC3=CC=CC=C3N2)=C1C

> <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)/t25-/m1/s1

> <INCHI_KEY>
YREYEVIYCVEVJK-RUZDIDTESA-N

> <FORMULA>
C18H21N3O3S

> <MOLECULAR_WEIGHT>
359.443

> <EXACT_MASS>
359.130362243

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0027459927736316844

> <JCHEM_AVERAGE_POLARIZABILITY>
39.48080955340534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(R)-[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.0907432303333326

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.33086715965504

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710821346507

> <JCHEM_PKA_STRONGEST_BASIC>
4.23997374588058

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
98.06680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dexrabeprazole

> <SYNONYMS>
Rabeprazole, (r)-

$$$$