24744336
  -OEChem-05201910433D

 42 44  0     0  0  0  0  0  0999 V2000
   -5.1238   -0.9744   -0.2684 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041   -2.7310   -0.1544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8254    2.2570    0.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    2.5701    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025   -1.3701    0.2918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    0.3754   -0.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    0.6075    0.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -1.4256    0.8366 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    2.8030   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    1.9989    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    0.0548    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    0.9100    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    4.2143    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    2.9275   -1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.2525   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    0.4238    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2601   -1.2976   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -0.9264    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -1.7839    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -1.0822    1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231   -0.2600   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.9192    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -1.0971   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -1.9266   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7771   -2.0955   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    4.7967    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    4.7652   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    4.1653    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    1.9483   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    3.4836   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    3.4360   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    1.1097    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -2.0035   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580   -2.8386    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -1.0814    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.3776   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -2.4062    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -2.5637    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -1.1043   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8074   -3.1195   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -1.8602   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497   -1.9597   -2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
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 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15024

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)OC2=CC(NS(C)(=O)=O)=CC=C2N(C2=CC=C(F)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3

> <INCHI_KEY>
AZNHWXAFPBYFGH-UHFFFAOYSA-N

> <FORMULA>
C17H17FN2O4S

> <MOLECULAR_WEIGHT>
364.39

> <EXACT_MASS>
364.089306372

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88041548968972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl]methanesulfonamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
1.7940097046666668

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.199886173626242

> <JCHEM_PKA_STRONGEST_BASIC>
-4.969275490666013

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
89.82540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$