213
  Mrv0541 02231214312D          

 26 28  0  0  1  0            999 V2000
    7.3097    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1972   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7847   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9597    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  1  0  0  0  0
  5 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023589

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(OC)C(CS(=O)C2=NC3=C(N2)C=C(OC(F)F)C=C3)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

> <INCHI_KEY>
IQPSEEYGBUAQFF-UHFFFAOYSA-N

> <FORMULA>
C16H15F2N3O4S

> <MOLECULAR_WEIGHT>
383.37

> <EXACT_MASS>
383.075133083

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16844686637351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.1757533226666665

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.75737352285693

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.152252771451785

> <JCHEM_PKA_STRONGEST_BASIC>
3.554451857291244

> <JCHEM_POLAR_SURFACE_AREA>
86.33

> <JCHEM_REFRACTIVITY>
90.05200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantoprazole

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023589

> <GENERIC_NAME>
Pantoprazole

$$$$