9910224
  -OEChem-10061700073D

 46 49  0     0  0  0  0  0  0999 V2000
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    2.2703   -1.6654    2.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035   -1.7986    2.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    2.5476   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625    1.7480   -0.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    0.3737    1.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004   -2.2953   -2.0482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.4763    1.2196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396    2.6301   -0.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7827   -0.1466    0.3564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7196    0.8696    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -1.9241    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4882   -1.8478   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242   -1.2712   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560   -2.4972   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    0.0915   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -2.0780   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    0.9921    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.1597   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926    0.6472   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.5223    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -2.9695   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.8461   -2.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    2.0453    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    0.4150   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    2.1192   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    1.0612    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269    2.7413   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    3.6418   -1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0799    1.9566    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -2.5906    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686    0.8320    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2277    0.7034   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -3.1425   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    1.7090   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9650   -2.1701    0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667   -3.4195   -1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -3.1985   -3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144    0.6440    0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434    2.0022   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097    3.5645   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1296    3.1432   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    3.3544   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    4.5090   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    3.9233   -1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542    2.9625   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  2  0  0  0  0
  8 18  2  0  0  0  0
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  9 24  2  0  0  0  0
  9 26  1  0  0  0  0
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 30 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06629

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NC(C)=CN=C1NS(=O)(=O)C1=CC=CN=C1C1=CC=C(C=C1)C1=NN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)

> <INCHI_KEY>
FJHHZXWJVIEFGJ-UHFFFAOYSA-N

> <FORMULA>
C19H16N6O4S

> <MOLECULAR_WEIGHT>
424.44

> <EXACT_MASS>
424.095374193

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.04823248706018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-methoxy-5-methylpyrazin-2-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyridine-3-sulfonamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.009793443666667

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.459917935678794

> <JCHEM_PKA_STRONGEST_BASIC>
0.9197693693865404

> <JCHEM_POLAR_SURFACE_AREA>
132.99

> <JCHEM_REFRACTIVITY>
118.89260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zibotentan

> <JCHEM_VEBER_RULE>
0

$$$$