338
  Mrv1652305271900242D          

 24 26  0  0  1  0            999 V2000
    6.5951    0.4967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -1.6468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    1.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.1672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451    0.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4827   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    0.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -0.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -1.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.9092    0.0000 C   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
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021863

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

> <INCHI_KEY>
SUBDBMMJDZJVOS-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O3S

> <MOLECULAR_WEIGHT>
345.416

> <EXACT_MASS>
345.114712179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.45452081435165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.28847920995732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294157685436991

> <JCHEM_PKA_STRONGEST_BASIC>
4.772761279525659

> <JCHEM_POLAR_SURFACE_AREA>
77.10000000000001

> <JCHEM_REFRACTIVITY>
93.66229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omeprazole

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021863

> <GENERIC_NAME>
Omeprazole, BAN, INN, JAN, USA

$$$$