54680905
  -OEChem-05112418482D

 34 37  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
    3.6868   -0.5818    0.0000 N   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
    5.3717    0.2029    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
    6.0567   -0.5818    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
    4.0627    1.1540    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
    7.3991    0.6175    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
    5.7367   -1.5293    0.0000 C   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
    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
    9.0484    0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311    1.2526    0.0000 C   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
    8.8591   -0.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652    2.2406    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
   10.4424   -0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484    2.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9371    1.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  1  0  0  0  0
 22 24  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54680905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAFgB/AAAHwQQCAAADAyB3hAwwdLIEgisAyVyVACD0KBhKjgImDQwbNgIJuLg0dGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-11-phenyl-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>
6-hydroxy-11-phenyl-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>
6-hydroxy-11-phenyl-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>
6-hydroxy-11-phenyl-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>
6-oxidanyl-11-phenyl-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>
6-hydroxy-11-phenyl-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/C17H9F3N2O2S/c18-17(19,20)9-6-10(8-4-2-1-3-5-8)21-16-13(9)14-15(25-16)11(23)7-12(24)22-14/h1-7H,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
FNBUNMGBYSZVCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
362.03368319

> <PUBCHEM_MOLECULAR_FORMULA>
C17H9F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
362.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.03368319

> <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  12  8
1  13  8
10  13  8
11  14  8
13  16  8
14  15  8
16  20  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
7  10  8
7  19  8
8  12  8
8  15  8
9  10  8
9  11  8
9  12  8

$$$$