56700198
  -OEChem-04242415032D

 36 38  0     0  0  0  0  0  0999 V2000
    4.8717    1.7191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -2.4993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841   -1.8719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -1.2319    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    2.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    0.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0098    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   -1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0984    1.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005    0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9907    0.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7904    1.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2651    2.1017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5279    2.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    2.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.9585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    2.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.7261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    2.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  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 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8 14  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 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 21  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  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>
56700198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYBAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAAAFgB+AAAHwQQCAAADQyB3hAywdLIEgisAyVyVACD0KBhKjgAmDQwbNgIJmLg0dGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
SSQKBUUOPNHKRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
342.06498332

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
342.3

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

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

> <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  15  8
1  17  8
11  13  8
11  14  8
11  15  8
12  16  8
13  16  8
14  17  8
17  21  8
21  23  8
22  23  8
7  12  8
7  15  8
8  14  8
8  22  8

$$$$