139593425
  -OEChem-12022214263D

 46 48  0     1  0  0  0  0  0999 V2000
    6.6288    1.3147   -0.3179 S   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3906   -1.6709   -2.1908 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2540    2.3311    0.3928 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    1.6462   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2349   -1.1775    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -0.1315    0.5964 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -1.8597    0.2544 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402    0.2580   -0.5340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.5229   -1.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.8983    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -0.0606    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    0.3596    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4514    2.8405    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079   -0.5705    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -1.3793    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -0.2542   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    0.4066   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -0.5309   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.1289    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614   -2.2316    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -0.0743    0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -1.2710   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028    1.5377   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868   -1.8681   -1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7521    0.5759    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2152    2.1876   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0899    1.7068    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -1.5892    2.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    0.4758    1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    1.8214    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    1.3858    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915    3.1868   -0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989    3.5790    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    2.6649    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -1.7604    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.6229    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    0.9207    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -3.2720   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334    1.9267   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006   -0.6937   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.6656   -2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4827    0.2639    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787    3.0681   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -2.4784    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3337   -0.8315    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388   -1.8905    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
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  6 36  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 18  2  0  0  0  0
  9 24  1  0  0  0  0
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 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17297

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(C=CC(F)=C1)C1=CC(NC2=NC=CC(C[S@@](C)(=N)=O)=C2)=NC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)/t28-/m0/s1

> <INCHI_KEY>
YZCUMZWULWOUMD-NDEPHWFRSA-N

> <FORMULA>
C19H18F2N4O2S

> <MOLECULAR_WEIGHT>
404.44

> <EXACT_MASS>
404.111853336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9392960871981053

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70800191545358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-[(2-{[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl]amino}pyridin-4-yl)methyl](imino)methyl-lambda6-sulfanone

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.556806055333333

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.516790298492689

> <JCHEM_PKA_STRONGEST_BASIC>
4.464865617909392

> <JCHEM_POLAR_SURFACE_AREA>
87.96

> <JCHEM_REFRACTIVITY>
103.01589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(2-{[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyridin-2-yl]amino}pyridin-4-yl)methyl](imino)methyl-lambda6-sulfanone

> <JCHEM_VEBER_RULE>
0

$$$$