54737212
  -OEChem-04262409112D

 31 34  0     0  0  0  0  0  0999 V2000
    7.4594    1.0654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213    1.8456    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5818    1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311   -1.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6444   -1.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9594   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2684    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744   -1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2838    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547    0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9867   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -0.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728   -1.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -1.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5927    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -1.1781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    1.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    1.8003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 29  1  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQBAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAFgB/AAAHwQQCAAADAyB3ggwwdLIEgisAyVyVACD0KBhKjgImDQwbNgIJuLg0dGEdAxm1AHo2QeQ0OIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-(2-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>
11-(2-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>
11-(2-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>
11-(2-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>
11-(2-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>
11-(2-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/C16H9FN2O2S/c17-10-4-2-1-3-8(10)11-6-5-9-14-15(22-16(9)18-11)12(20)7-13(21)19-14/h1-7H,(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
CQERQLMUCVYHNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
312.03687687

> <PUBCHEM_MOLECULAR_FORMULA>
C16H9FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
312.3

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

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

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.03687687

> <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  10  8
1  9  8
11  14  8
12  14  8
13  17  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
5  16  8
5  8  8
6  10  8
6  12  8
7  10  8
7  11  8
7  8  8
8  9  8
9  13  8

$$$$