69193613
  -OEChem-04262411542D

 41 44  0     1  0  0  0  0  0999 V2000
    5.2303    0.3939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -4.1629    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903   -3.2351    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -2.1678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2500    4.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    2.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    0.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -0.4690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9866    3.1803    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7278    2.2144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3855    2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1267    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5592   -2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -3.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927   -3.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -3.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3560    3.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9795    2.4937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5805    3.2601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318    1.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    1.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    3.4892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    2.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -0.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    2.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874   -1.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -4.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -2.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -4.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 24 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69193613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYBAAAAAAAAAAAAAAAAAASJAAAA0QAAABgAAAEgBwAAAHwQQCAAADBSh2BIwiYLABgiMAiHSWACDAIBlCBkIiBEATMgIJjrgtZmGcYhmxAHo+ceY/O7OgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[oxo-[2-(trifluoromethyl)phenyl]methyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.0<SUP>2,6</SUP>]undeca-2(6),4-diene-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[2-(trifluoromethyl)phenyl]carbonylamino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-(trifluoromethyl)benzoyl]amino]-11-oxa-3-thiatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14F3NO4S/c19-18(20,21)11-4-2-1-3-9(11)15(23)22-16-13(17(24)25)10-7-8-5-6-12(26-8)14(10)27-16/h1-4,8,12H,5-7H2,(H,22,23)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LNYAUTHXFAAFJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
397.05956359

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F3NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2C3=C(CC1O2)C(=C(S3)NC(=O)C4=CC=CC=C4C(F)(F)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2C3=C(CC1O2)C(=C(S3)NC(=O)C4=CC=CC=C4C(F)(F)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.05956359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  15  8
1  18  8
10  12  3
11  13  3
15  16  8
16  17  8
17  18  8
21  22  8
21  23  8
22  24  8
23  26  8
24  27  8
26  27  8

$$$$