131270
  -OEChem-10261720053D

 27 28  0     0  0  0  0  0  0999 V2000
   -3.2841    0.0365    0.0932 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -0.0520   -0.0650 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.1586    0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145   -1.2734    0.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    1.0759    1.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822   -1.6910    0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -0.1487    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355   -0.6448    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.7009    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573    1.0067    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -1.3806    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -0.8672   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    1.7667    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.0731    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.6788   -1.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5317    0.1967   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    1.5100   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -2.2684    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -1.8726   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    2.7992    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702   -3.2874    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -3.2793   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781   -3.7866    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.6454   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2851   -0.0340   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7172    0.8026   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    2.3327   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01669

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H10FNO3S/c1-13-6-10(17(2,15)16)11(14)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3

> <INCHI_KEY>
ZUMVHPMHCIKNFT-UHFFFAOYSA-N

> <FORMULA>
C11H10FNO3S

> <MOLECULAR_WEIGHT>
255.26

> <EXACT_MASS>
255.036542523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.597320551946495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.825613802666667

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.919885582685425

> <JCHEM_POLAR_SURFACE_AREA>
54.45

> <JCHEM_REFRACTIVITY>
63.460000000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-fluoro-3-methanesulfonyl-1-methylquinolin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$