91810689
  -OEChem-12072317143D

 44 46  0     1  0  0  0  0  0999 V2000
   -2.4541    3.1184    0.2082 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.0668   -2.6420    0.8428 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748   -1.6503   -1.2264 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779   -1.9814    0.2153 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136   -0.4852   -1.3598 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.9736   -0.3964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -2.3112   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965    3.8665   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.7665    0.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -1.5031    1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469   -3.9560    1.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.8460    0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    0.4535   -0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1885    2.8740    1.3605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    3.1639   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514   -0.5094   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    1.3764    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -0.7295   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2505    2.6661    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    2.0396   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.0400   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    1.5981    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -1.5307   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    1.8407   -2.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -3.0813   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -2.8289   -0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    1.7938    1.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    2.4312    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.0090    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.0350   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    4.2092   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    2.6030   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9341    1.3597    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618   -1.3324   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799    1.0810   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    2.7777   -2.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    1.5083   -2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -4.1038   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -3.6566   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    1.4990    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    2.6140    3.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    0.5083    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -0.5072    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -2.9342    1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  1  0  0  0  0
  6 22  1  0  0  0  0
  6 29  1  0  0  0  0
  7 21  1  0  0  0  0
  9 44  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  2  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 30  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03755

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZDTGUAQXJVEJHT-GDLZYMKVSA-N/SDF?record_type=3d

> <SMILES>
CC1=C(C[S@@+]([O-])C2=NC3=C(N2)C=CC=C3OS(O)(=O)=O)N=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O6S2/c1-9-11(20-6-5-12(9)27-8-16(17,18)19)7-29(23)15-21-10-3-2-4-13(14(10)22-15)28-30(24,25)26/h2-6H,7-8H2,1H3,(H,21,22)(H,24,25,26)/t29-/m1/s1

> <INCHI_KEY>
ZDTGUAQXJVEJHT-GDLZYMKVSA-N

> <FORMULA>
C16H14F3N3O6S2

> <MOLECULAR_WEIGHT>
465.42

> <EXACT_MASS>
465.02761202

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5519852697975557

> <JCHEM_AVERAGE_POLARIZABILITY>
40.476832829941976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazol-4-yl}oxidanesulfonic acid

> <JCHEM_LOGP>
-0.3760006941087596

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.207340415534846

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7401984474425616

> <JCHEM_PKA_STRONGEST_BASIC>
4.162558244144333

> <JCHEM_POLAR_SURFACE_AREA>
131.47

> <JCHEM_REFRACTIVITY>
99.58070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfonyloxy dexlansoprazole

> <JCHEM_VEBER_RULE>
0

$$$$