54713514
  -OEChem-05132412112D

 33 35  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
    6.6962    1.3862    0.0000 N   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
    5.3717    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
    4.3717    0.2029    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
    5.6808    1.1540    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
    4.0627    1.1540    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
    5.7367   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435   -1.1188    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
    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
    8.6818    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005    0.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907    0.7453    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
    7.2811   -1.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566   -1.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058   -0.7058    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
    9.2722    1.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711    2.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914    1.9708    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 13  1  0  0  0  0
  1 15  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 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 20  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713514

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYBAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAFgB+AAAHwQQCAAADAyB3hACwdLIEgisAyVyVACD0KBhKDgAmDQwTNgIJmLg0NGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-ethyl-6-hydroxy-12-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>
11-ethyl-6-hydroxy-12-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>
11-ethyl-6-hydroxy-12-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>
11-ethyl-6-hydroxy-12-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-ethyl-12-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>
11-ethyl-6-hydroxy-12-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/C14H11F3N2O2S/c1-3-6-5(2)10(14(15,16)17)9-11-12(22-13(9)18-6)7(20)4-8(21)19-11/h4H,3H2,1-2H3,(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
KCXHOBSSMDJOOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
328.04933326

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
328.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)(F)F)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)(F)F)C

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.04933326

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
1  15  8
10  12  8
11  15  8
12  14  8
15  19  8
19  21  8
20  21  8
7  13  8
7  14  8
8  11  8
8  20  8
9  10  8
9  11  8
9  13  8

$$$$