445049
  -OEChem-10191522472D

 57 58  0     1  0  0  0  0  0999 V2000
    1.7332    2.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    1.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -1.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2999    1.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8516    3.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    1.8412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5560    0.9752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5652    2.9412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8240    1.9752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3018    3.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    3.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2467    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538    2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644   -2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2303   -2.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9198    2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4891   -3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4550   -3.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5928    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037    2.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    0.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    3.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    1.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    4.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    4.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396    2.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760    1.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   -0.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8424    3.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    0.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4407   -1.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    3.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -0.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6232   -1.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158    2.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460    2.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -3.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467   -2.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930   -2.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843   -2.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8479   -2.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6577    3.4384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4276    3.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4351   -4.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8715   -3.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8889    1.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1190    1.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -3.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -4.0842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2946   -4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
 15  3  1  6  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 29  1  1  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAkAAAAAAAAAAAAAAAAGgAADAAADRSggAICCAAAAgCIACDSCAAAAAAgAAAICAEAAAgAFBIAAQAAUAAFwAAIEAPIwKAOgAAAAAAAAAAAAAAAAAAAAIQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME>
(Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-oxidanyloct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YIBNHAJFJUQSRA-YNNPMVKQSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
352.224974

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32O5

> <PUBCHEM_MOLECULAR_WEIGHT>
352.46508

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)OO2)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.224974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
15  3  6
6  11  6
7  12  5
8  28  6
9  29  5

$$$$