71161389
  -OEChem-05142408222D

 55 57  0     1  0  0  0  0  0999 V2000
    7.1620    3.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    2.2499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -2.3453    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9299   -1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959   -2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6619    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7854    3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    3.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619    3.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3154    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7759    3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3131    1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3236    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -2.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3193   -1.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   -1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4065   -0.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -2.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    0.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -3.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3328   -3.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059   -2.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988    0.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -3.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0638   -4.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838   -3.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206    4.1143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    4.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1533    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1705    0.7655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    3.9918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9069    3.9918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    2.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660    1.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    0.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    0.6123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1367    2.8682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 27  1  0  0  0  0
  2 55  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  2  0  0  0  0
 16 21  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71161389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABIAAAAABQAAAGgAACAAADQSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGCIgMJjKENRqCeCCkwBEIqAeIyPCOoAACAAAYAABAAAQAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(11<I>Z</I>)-11-(5-methylheptylidene)-6<I>H</I>-benzo[c][1]benzoxepin-2-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin-2-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(11Z)-11-(5-methylheptylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28O3/c1-3-17(2)8-4-6-11-21-20-10-7-5-9-19(20)16-27-23-13-12-18(14-22(21)23)15-24(25)26/h5,7,9-14,17H,3-4,6,8,15-16H2,1-2H3,(H,25,26)/b21-11-

> <PUBCHEM_IUPAC_INCHIKEY>
UWXBIUDFTCLEJU-NHDPSOOVSA-N

> <PUBCHEM_XLOGP3>
6.7

> <PUBCHEM_EXACT_MASS>
364.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
364.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)CCCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)CCC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.20384475

> <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>
1

> <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>
12  16  8
12  18  8
13  15  8
13  20  8
15  22  8
16  21  8
18  19  8
19  23  8
20  24  8
21  23  8
22  26  8
24  26  8
4  9  3

$$$$