54713525
  -OEChem-05072416552D

 40 43  0     0  0  0  0  0  0999 V2000
    3.2863   -0.5451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.8780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    0.4880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214   -1.2440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -2.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -3.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    1.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -2.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8261    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3943    2.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -3.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    0.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4212    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257    1.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    2.6220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    3.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    3.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    4.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8532    4.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    4.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    3.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    3.1050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    2.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -2.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -3.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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 16  1  0  0  0  0
  7 19  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 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  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>
54713525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAASAAAAAsQAAAAAAYAFgB+AAAHwQQCAAADAyB3hAAwdLIEgisAyVyVACD0KBhKDgAmDQwTNgIJmLg0NGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-hydroxy-11-(trifluoromethyl)-19-thia-2,14-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18),16-pentaen-15-one

> <PUBCHEM_IUPAC_CAS_NAME>
17-hydroxy-11-(trifluoromethyl)-19-thia-2,14-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18),16-pentaen-15-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
17-hydroxy-11-(trifluoromethyl)-19-thia-2,14-diazatetracyclo[10.7.0.0<SUP>3,10</SUP>.0<SUP>13,18</SUP>]nonadeca-1,3(10),11,13(18),16-pentaen-15-one

> <PUBCHEM_IUPAC_NAME>
17-hydroxy-11-(trifluoromethyl)-19-thia-2,14-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18),16-pentaen-15-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-oxidanyl-11-(trifluoromethyl)-19-thia-2,14-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18),16-pentaen-15-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-hydroxy-11-(trifluoromethyl)-19-thia-2,14-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1,3(10),11,13(18),16-pentaen-15-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15F3N2O2S/c18-17(19,20)13-8-5-3-1-2-4-6-9(8)21-16-12(13)14-15(25-16)10(23)7-11(24)22-14/h7H,1-6H2,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
CRTIPGNDBHUKRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
368.08063339

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
368.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC2=C(CC1)C(=C3C4=C(C(=CC(=O)N4)O)SC3=N2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC2=C(CC1)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>
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  19  8
1  22  8
17  18  8
18  19  8
18  20  8
20  22  8
22  23  8
23  25  8
24  25  8
7  16  8
7  19  8
8  20  8
8  24  8
9  16  8
9  17  8

$$$$