54737223
  -OEChem-04252407032D

 40 43  0     1  0  0  0  0  0999 V2000
    4.8601    1.7203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079   -2.4583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -1.8162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7659   -1.1982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    2.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    1.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -0.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096   -0.9243    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6891   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0315    0.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3286    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0260   -0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3569    0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3548   -1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669   -0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5146   -1.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591   -1.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -1.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5797   -0.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107    0.5569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    1.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8488   -1.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059   -2.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4814   -2.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9618   -1.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282   -0.8589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    0.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    2.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 40  1  0  0  0  0
  6 24  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAFix+AAAHwQQCAAADQyB3hACwdLIEgisAyVyVACD0KBhKDgAmDQwTNgIJmLg0NGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-ethyl-15-hydroxy-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-ethyl-15-hydroxy-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-ethyl-15-hydroxy-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,16</SUP>]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

> <PUBCHEM_IUPAC_NAME>
6-ethyl-15-hydroxy-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-ethyl-15-oxidanyl-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-ethyl-15-hydroxy-9-(trifluoromethyl)-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15F3N2O2S/c1-2-7-3-4-9-8(5-7)13(17(18,19)20)12-14-15(25-16(12)21-9)10(23)6-11(24)22-14/h6-7H,2-5H2,1H3,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NUKJVPVRKACLNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
368.08063339

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CCC2=C(C1)C(=C3C4=C(C(=CC(=O)N4)O)SC3=N2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CCC2=C(C1)C(=C3C4=C(C(=CC(=O)N4)O)SC3=N2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.08063339

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  18  8
1  22  8
12  14  8
12  16  8
16  17  8
17  18  8
17  20  8
20  22  8
22  23  8
23  25  8
24  25  8
7  14  8
7  18  8
8  20  8
8  24  8
9  15  3

$$$$