54729358
  -OEChem-05042414422D

 27 29  0     0  0  0  0  0  0999 V2000
    4.8717    1.6434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -2.3784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -1.8241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    2.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -1.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -1.5057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    0.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824    0.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2452    1.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    2.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54729358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYBAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAFgB+AAAHwQQCAAADAyB3hAywdLIEgisAyVyVACD0KBhKjgAmDQwbNgIJmLg0dGEdAxm1AHo2QeQ0LIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
13-(difluoromethyl)-6-hydroxy-11-methyl-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>
13-(difluoromethyl)-6-hydroxy-11-methyl-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>
13-(difluoromethyl)-6-hydroxy-11-methyl-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>
13-(difluoromethyl)-6-hydroxy-11-methyl-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>
13-[bis(fluoranyl)methyl]-11-methyl-6-oxidanyl-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>
13-(difluoromethyl)-6-hydroxy-11-methyl-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/C12H8F2N2O2S/c1-4-2-5(11(13)14)8-9-10(19-12(8)15-4)6(17)3-7(18)16-9/h2-3,11H,1H3,(H2,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
KAEZNSGCEJYIRE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
282.02745500

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8F2N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
282.27

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

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

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.02745500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  11  8
1  12  8
10  13  8
11  15  8
13  14  8
15  18  8
17  18  8
6  17  8
6  9  8
7  12  8
7  14  8
8  10  8
8  12  8
8  9  8
9  11  8

$$$$