54731752
  -OEChem-05052414222D

 34 37  0     0  0  0  0  0  0999 V2000
    4.8717    1.6434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -2.3784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -1.8241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3085    1.3659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    2.2425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -0.6801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    1.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    0.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -1.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3446   -1.5057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    0.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8591   -0.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424   -0.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484    2.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    2.3784    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 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  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
 17 28  1  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 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  2  0  0  0  0
 22 31  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
M  END
> <PUBCHEM_COMPOUND_CID>
54731752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAFgB/AAAHwQQCAAADAyB3hgwwdLIEgisAyVyVACD0KBhKjgImDQwbNgIJuLg0dGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_INCHIKEY>
CFTYWPXROQIKKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
362.03368319

> <PUBCHEM_MOLECULAR_FORMULA>
C17H9F3N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
362.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=NC3=C(C(=C2)C(F)F)C4=C(S3)C(=CC(=O)N4)O)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=NC3=C(C(=C2)C(F)F)C4=C(S3)C(=CC(=O)N4)O)F

> <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

$$$$