59904664
  -OEChem-05102421262D

 57 59  0     1  0  0  0  0  0999 V2000
    9.8070   -2.1139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6056   -1.2392    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1436   -2.5759    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -0.7773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9077   -2.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -0.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2443   -3.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3696   -1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    2.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.3783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8786    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3786   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1491   -0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686    1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610   -1.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8802   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8863   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    1.9033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    1.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.9828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607    0.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    2.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -0.6764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3652    1.6361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -1.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -1.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1327    4.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3051    4.5651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    3.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -3.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   -3.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -4.5174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4075   -1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -2.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5925   -1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  1  0  0  0  0
  5 32  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 33  1  0  0  0  0
  8 30  1  0  0  0  0
  8 35  1  0  0  0  0
  9 27  2  0  0  0  0
 10 28  2  0  0  0  0
 14 13  1  1  0  0  0
 13 28  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 23 43  1  0  0  0  0
 24 29  1  0  0  0  0
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 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 31 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59904664

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1040

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PYBAAAAAAAAAAAAAAAAAAAAAAAAwAAAABggAAAABAAAAHwQQAAAADCzBmBYyBoLABAKIAqFSEHKCCAAgIAAAiIBOiMgNJyKEsR6EMCIl1hWKqYeQ8P8OoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
trifluoromethanesulfonic acid [(7S)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(7<I>S</I>)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-3-yl] trifluoromethanesulfonate

> <PUBCHEM_IUPAC_NAME>
[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(7S)-7-acetamido-1,2,10-trimethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-3-yl] tris(fluoranyl)methanesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trifluoromethanesulfonic acid [(7S)-7-acetamido-9-keto-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22F3NO8S/c1-11(27)26-15-7-5-12-9-18(34-35(29,30)22(23,24)25)20(32-3)21(33-4)19(12)13-6-8-17(31-2)16(28)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,26,27)/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DVYHNCDRPNIZRH-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
517.10182232

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22F3NO8S

> <PUBCHEM_MOLECULAR_WEIGHT>
517.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OS(=O)(=O)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OS(=O)(=O)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.10182232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  13  5
17  20  8
17  23  8
18  19  8
18  22  8
19  21  8
20  24  8
21  26  8
22  25  8
23  27  8
24  29  8
25  26  8
27  30  8
29  30  8

$$$$