54725578
  -OEChem-05142411442D

 31 34  0     0  0  0  0  0  0999 V2000
    8.4367    1.0654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.8456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5591    1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3085   -1.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217   -1.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    0.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2611    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6422   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -1.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233   -1.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5700    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -1.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641    1.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54725578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYBAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAFgB/AAAHwQQCAAADAyB3ggwwdLIEgisAyVyVACD0KBhKjgImDQwbNgIJuLg0dGEdAxm1AHo2QeQ0OIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-(2,4-difluorophenyl)-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>
11-(2,4-difluorophenyl)-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>
11-(2,4-difluorophenyl)-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>
11-(2,4-difluorophenyl)-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>
11-[2,4-bis(fluoranyl)phenyl]-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>
11-(2,4-difluorophenyl)-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/C16H8F2N2O2S/c17-7-1-2-8(10(18)5-7)11-4-3-9-14-15(23-16(9)19-11)12(21)6-13(22)20-14/h1-6H,(H2,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
QYDPQIDZOUEOOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
330.02745500

> <PUBCHEM_MOLECULAR_FORMULA>
C16H8F2N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
330.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1F)F)C2=NC3=C(C=C2)C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1F)F)C2=NC3=C(C=C2)C4=C(S3)C(=CC(=O)N4)O

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.02745500

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  10  8
1  11  8
10  14  8
12  15  8
13  15  8
14  18  8
16  19  8
16  20  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
6  17  8
6  9  8
7  11  8
7  13  8
8  11  8
8  12  8
8  9  8
9  10  8

$$$$