204109
  -OEChem-05211322482D

 43 46  0     1  0  0  0  0  0999 V2000
    3.6636   -1.6565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3092   -1.2156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054    0.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    0.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.0473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.2498    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3092   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -0.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352   -1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8413   -1.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5733   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4374    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3054   -0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4336    1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1695    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1656    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447   -2.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -2.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -1.8689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -2.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723    0.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281    0.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281   -2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424    0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767   -0.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9737   -0.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    1.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076   -0.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2953    2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7014    1.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5 20  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  2  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
204109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAADBVAAAHwQQAAAADASl2AqwBsLABAiIAiFSEAACCABgIBAIiAEGCIgMJjKksRqGOCCk1DEIqAeYyPCO4AADAAAQAADAAAYAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[6-[(2-fluorophenyl)methoxy]-2-naphthyl]methyl]thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[6-[(2-fluorophenyl)methoxy]-2-naphthalenyl]methyl]thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[6-(2-fluorobenzyl)oxy-2-naphthyl]methyl]thiazolidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
PKWDZWYVIHVNKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
381.083493

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16FNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.420043

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)COC2=CC3=C(C=C2)C=C(C=C3)CC4C(=O)NC(=O)S4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)COC2=CC3=C(C=C2)C=C(C=C3)CC4C(=O)NC(=O)S4)F

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.083493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
10  17  8
12  15  8
12  16  8
13  15  8
16  18  8
17  19  8
18  19  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
8  7  3
9  11  8
9  13  8

$$$$