54737213
  -OEChem-05102410542D

 34 37  0     0  0  0  0  0  0999 V2000
    8.4367    1.0880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5591    1.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3085   -1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6217   -1.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    0.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9367   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457    0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2312   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9094   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2611    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320    0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650   -1.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6422   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641   -0.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600   -0.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4501   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4233   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -1.3595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1519   -2.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273   -2.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5700    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0433    1.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493   -1.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.9298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1641    1.8230    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 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  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 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
521

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQBAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAFgB/AAAHwQQCAAADAyB3ggywdLIEgisAyVyVACD0KBhKDgImDQgTNgIJuLg0dGEdAxm1AHo2QeQ0OIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-(4-fluorophenyl)-6-hydroxy-12-methyl-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-(4-fluorophenyl)-6-hydroxy-12-methyl-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-(4-fluorophenyl)-6-hydroxy-12-methyl-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-(4-fluorophenyl)-6-hydroxy-12-methyl-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-(4-fluorophenyl)-12-methyl-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-(4-fluorophenyl)-6-hydroxy-12-methyl-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/C17H11FN2O2S/c1-8-6-11-15-16(12(21)7-13(22)19-15)23-17(11)20-14(8)9-2-4-10(18)5-3-9/h2-7H,1H3,(H2,19,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
GVNJYIBSEYCCSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
326.05252693

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11FN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
326.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(N=C1C3=CC=C(C=C3)F)SC4=C2NC(=O)C=C4O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(N=C1C3=CC=C(C=C3)F)SC4=C2NC(=O)C=C4O

> <PUBCHEM_CACTVS_TPSA>
90.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.05252693

> <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  9  8
10  14  8
11  12  8
11  13  8
14  18  8
15  19  8
15  20  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
5  17  8
5  8  8
6  13  8
6  9  8
7  12  8
7  8  8
7  9  8
8  10  8

$$$$