4474062
  -OEChem-10061700173D

 26 27  0     1  0  0  0  0  0999 V2000
    3.5579   -0.2501   -0.3585 S   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6092    0.1922    0.2106 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   -2.2482   -0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205    1.0766   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    1.6461   -0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    0.6408   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -0.7177   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    0.0351   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -1.0802   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436    1.2829   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564    0.9174    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.7451   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    3.0439    0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -0.1078    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -1.4358    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -1.2502    1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    2.1446   -0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    1.9367    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -2.7885   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    3.2285    1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    3.3261   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    3.7228    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -2.2288    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -1.3503    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -2.2471    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.7606    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13228

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(C(=O)C2=C1C=C(F)C=C2)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10FNO2S/c1-13-6-10(16(2)15)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3

> <INCHI_KEY>
UYGONJYYUKVHDD-UHFFFAOYSA-N

> <FORMULA>
C11H10FNO2S

> <MOLECULAR_WEIGHT>
239.26

> <EXACT_MASS>
239.041627903

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.88130453713848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-3-methanesulfinyl-1-methyl-1,4-dihydroquinolin-4-one

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.7187198986666667

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3665969070493094

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
63.818000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
manoplax

> <JCHEM_VEBER_RULE>
1

$$$$