54703200
  -OEChem-05042419122D

 27 29  0     0  0  0  0  0  0999 V2000
    4.8717    1.7417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -2.4767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841   -1.8492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -1.2093    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    2.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.8355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -1.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    0.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824    0.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2452    1.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    2.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54703200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMYBAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAFgB+AAAHwQQCAAADAyB3hAywdLIEgisAyVyVACD0KBhKjgAmDQwbNgIJmLg0dGEdAxm1AHo2QeQ0LIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-1(13),2(7),5,9,11-pentaen-4-one

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11-methyl-6-oxidanyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-11-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H7F3N2O2S/c1-4-2-5(12(13,14)15)8-9-10(20-11(8)16-4)6(18)3-7(19)17-9/h2-3H,1H3,(H2,17,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
NSLDQSFCTBXSAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
300.01803313

> <PUBCHEM_MOLECULAR_FORMULA>
C12H7F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
300.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.01803313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  13  8
10  12  8
11  14  8
12  16  8
14  15  8
16  19  8
18  19  8
7  10  8
7  18  8
8  13  8
8  15  8
9  10  8
9  11  8
9  13  8

$$$$