54713515
  -OEChem-04252409522D

 36 38  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
    8.3764    0.8292    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
    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
    9.3538    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5881   -0.1481    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
    4.3717    0.2029    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
    5.7367   -1.5293    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
    9.4850    0.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    1.1721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2225    1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707    1.9378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0335    2.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    1.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822   -0.2794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7194   -0.7541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1941   -0.0169    0.0000 H   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
    2.1444    2.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 22  2  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYBAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAFgB+AAAHwQQCAAADgyB3hAywdLIEgisAyVyVACD0KBhKjgAmDQwbNgIJmLg0NGEdAxm1AHo2QeQ0PIPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-tert-butyl-6-hydroxy-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
11-tert-butyl-6-hydroxy-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
11-<I>tert</I>-butyl-6-hydroxy-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_NAME>
11-tert-butyl-6-hydroxy-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11-tert-butyl-6-oxidanyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-tert-butyl-6-hydroxy-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13F3N2O2S/c1-14(2,3)8-4-6(15(16,17)18)10-11-12(23-13(10)19-8)7(21)5-9(22)20-11/h4-5H,1-3H3,(H2,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
CKPXCNKKTRNDTH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
342.06498332

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
342.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NC2=C(C(=C1)C(F)(F)F)C3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NC2=C(C(=C1)C(F)(F)F)C3=C(S2)C(=CC(=O)N3)O

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.06498332

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  17  8
1  19  8
10  16  8
11  12  8
11  17  8
11  18  8
12  16  8
18  19  8
19  21  8
21  23  8
22  23  8
7  10  8
7  17  8
8  18  8
8  22  8

$$$$