54751503
  -OEChem-04242403402D

 41 45  0     0  0  0  0  0  0999 V2000
    4.8717    2.6892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767   -3.4241    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    3.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.3656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    2.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818    2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772   -2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0258    1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3311    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903    0.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -0.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384    1.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -1.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8591    0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652    3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8283   -1.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867   -2.7456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    3.4241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4424    0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8484    3.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9371    2.3312    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 25  1  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 24  2  0  0  0  0
 20 33  1  0  0  0  0
 21 26  1  0  0  0  0
 21 34  1  0  0  0  0
 22 27  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54751503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQBAAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAAAFgB/AAAHwQQCAAADAyB3ggwwdLIEgisAyVyVACD0KBhKjgImDQwbNgIJuLg0dGEdAxm1AHo2QeQ0PIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
13-(4-fluorophenyl)-6-hydroxy-11-phenyl-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-(4-fluorophenyl)-6-hydroxy-11-phenyl-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-(4-fluorophenyl)-6-hydroxy-11-phenyl-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-(4-fluorophenyl)-6-hydroxy-11-phenyl-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-(4-fluorophenyl)-6-oxidanyl-11-phenyl-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-(4-fluorophenyl)-6-hydroxy-11-phenyl-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/C22H13FN2O2S/c23-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)24-22-19(15)20-21(28-22)17(26)11-18(27)25-20/h1-11H,(H2,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
OAGYLWLDSFJGRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
388.06817700

> <PUBCHEM_MOLECULAR_FORMULA>
C22H13FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=NC3=C(C(=C2)C4=CC=C(C=C4)F)C5=C(S3)C(=CC(=O)N5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=NC3=C(C(=C2)C4=CC=C(C=C4)F)C5=C(S3)C(=CC(=O)N5)O

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.06817700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
11  15  8
12  14  8
13  19  8
13  20  8
15  18  8
16  21  8
16  22  8
17  18  8
19  23  8
20  24  8
21  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  28  8
5  17  8
5  8  8
6  10  8
6  14  8
7  10  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$