4679
  -OEChem-10051719103D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.0359    0.7797   -0.7482 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.1347    0.7798    0.5489 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0933    1.1203   -1.3296 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698   -1.5346   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -0.5255    0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    2.2926   -0.6538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5509   -0.7993   -0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    0.8453   -0.7953 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.8884    0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    1.6651    1.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8296    0.1189   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    0.2036   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -0.9579    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9184    0.1430    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3776    0.4935    0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    0.3056   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -1.9148    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -0.3671    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -0.6565    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840   -1.7477    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6146    0.0019    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048    1.2015    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    1.9903    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4094   -2.7410    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050    0.7936   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8354   -0.6020   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4581    0.5827    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742   -0.9405    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    1.7025   -1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    1.1513   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -2.7662    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -2.4828    1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0428    1.5154    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    2.9354    1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744   -3.0477   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881   -2.6601    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -3.5199   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3061    1.5559    0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2347    0.4028   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5901   -1.3316   -2.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -0.7542   -2.5091 H   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
  8 29  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
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 16 30  1  0  0  0  0
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 20 32  1  0  0  0  0
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 22 33  1  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 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00213

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$