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>
DB00213

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003440246669019024

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16844686637357

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.757909888043384

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00213

> <SECONDARY_ACCESSION_NUMBERS>
APRD00073

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pantoprazole

> <SYNONYMS>
Pantoprazol; Pantoprazole; Pantoprazolum

> <PRODUCTS>
Abbott-pantoprazole; Act Pantoprazole; Ag-pantoprazole; Ag-pantoprazole Sodium; Apo-pantoprazole; Auro-pantoprazole; Ava-pantoprazole; Bio-pantoprazole; Controloc Control; Dom-pantoprazole; Ipg-pantoprazole; Jamp Pantoprazole Sodium; Jamp-pantoprazole; M-pantoprazole; Mar-pantoprazole; Mint-pantoprazole; Mylan-pantoprazole; Mylan-pantoprazole T; Nra-pantoprazole; Ntp-pantoprazole; PANTOPRAZOLE SODIUM Delayed Release; PHL-pantoprazole; PMS-pantoprazole; Pantecta Control; Panto IV; Panto-byk; Pantoloc; Pantoloc Control; Pantoprazole; Pantoprazole Magnesium; Pantoprazole Sodium; Pantoprazole Sodium D/r; Pantoprazole Sodium DR; Pantoprazole Sodium Delayed Release; Pantoprazole Sodium Delayed-Release; Pantoprazole Sodium Delayed-Release Delayed-Release; Pantoprazole Sodium Dr; Pantoprazole Sodium I.V.; Pantoprazole Sodium for Injection; Pantoprazole T; Pantoprazole Tablets; Pantoprazole for Injection; Pantoprazole sodium; Pantoprazole sodium delayed-release; Pantoprazole-20; Pantoprazole-40; Pantozol Control; Protonix; Protonix Delayed-Release; Protonix Delayed-release; Protonix I.V.; Q-pantoprazole; Ratio-pantoprazole; Rbx-pantoprazole; Riva-pantoprazole; Sandoz Pantoprazole; Somac Control; Taro-pantoprazole; Tecta; Teva-pantoprazole; Teva-pantoprazole Magnesium; Van-pantoprazole

> <INTERNATIONAL_BRANDS>
Pantozol

> <SALTS>
Pantoprazole magnesium; Pantoprazole magnesium dihydrate; Pantoprazole magnesium hemipentahydrate; Pantoprazole sodium

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