Mrv0541 08261312262D          

 26 27  0  0  0  0            999 V2000
   -0.9318    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9331   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -1.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    0.8435    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -0.3895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086    0.0000    0.0000 Na  0  3  0  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
 17  8  2  0  0  0  0
 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  0  0  0  0
 25 22  2  0  0  0  0
M  CHG  2  21  -1  26   1
M  END
> <DATABASE_ID>
DBSALT000552

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].COCCCOC1=CC=NC(CS(=O)C2=NC3=CC=CC=C3[N-]2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N3O3S.Na/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;/q-1;+1

> <INCHI_KEY>
KRCQSTCYZUOBHN-UHFFFAOYSA-N

> <FORMULA>
C18H20N3NaO3S

> <MOLECULAR_WEIGHT>
381.424

> <EXACT_MASS>
381.112306886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0027459927736316844

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20145665304142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazol-1-ide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.0907432303333326

> <ALOGPS_LOGS>
-2.95

> <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>
74.2

> <JCHEM_REFRACTIVITY>
98.67750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000552

> <NAME>
Rabeprazole sodium

> <DRUG_DRUGBANK_ID>
DB01129

> <DRUG_NAME>
Rabeprazole

> <CAS_NUMBER>
117976-90-6

> <UNII>
3L36P16U4R

$$$$