54712588
  -OEChem-05052416492D

 31 34  0     0  0  0  0  0  0999 V2000
    3.2863    0.0738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.2591    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214    1.1069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214   -0.6251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -1.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -3.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    1.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -1.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986    3.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    2.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234    0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -1.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -2.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579    1.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0289    2.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    3.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    3.9222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    3.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    3.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -1.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -3.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54712588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMYBAAAAAAAAAAAAAAAAAAaIAAAAsQAAAAAAAAFgB+AAAHwQQCAAADAyB3hAAwdLIEgisAyVyVACD0KBhKDgAmDQwTNgIJmLg0NGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>11,15</SUP>]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-oxidanyl-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9F3N2O2S/c15-14(16,17)10-5-2-1-3-6(5)18-13-9(10)11-12(22-13)7(20)4-8(21)19-11/h4H,1-3H2,(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
KYGQPUKHJRUMSL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
326.03368319

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
326.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C1)N=C3C(=C2C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C1)N=C3C(=C2C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.03368319

> <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  16  8
1  18  8
14  15  8
15  16  8
15  17  8
17  18  8
18  20  8
20  22  8
21  22  8
7  13  8
7  16  8
8  17  8
8  21  8
9  13  8
9  14  8

$$$$