23724712
  -OEChem-05042420072D

 49 49  0     1  0  0  0  0  0999 V2000
    8.3733   -3.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773    4.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    2.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -2.8778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8042   -3.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6132   -1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -3.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -3.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132   -4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3453    1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    1.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113    2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0773    3.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657   -2.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -2.8532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012   -1.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027   -1.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913   -1.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898   -1.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442   -2.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646   -2.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -4.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2672    0.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687   -0.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777   -4.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9559    0.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1332    1.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    1.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -4.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4234    1.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219    1.7298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993    3.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6007    2.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -3.9316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -2.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0373   -1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6143    4.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 20  1  0  0  0  0
  2 49  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  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 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23724712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACCAAAAgCIAKDSCAAAAAAgAAAICAEAAEgAABIAAQAAQAAEgAAIAYOIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]-1-cyclopent-3-enyl]octanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(1<I>S</I>,5<I>S</I>)-2-oxo-5-[(<I>Z</I>)-pent-2-enyl]cyclopent-3-en-1-yl]octanoic acid

> <PUBCHEM_IUPAC_NAME>
8-[(1S,5S)-2-oxo-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-[(1S,5S)-2-oxidanylidene-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(1S,5S)-2-keto-5-[(Z)-pent-2-enyl]cyclopent-3-en-1-yl]caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IYEHRWJNUWAXAD-JMTMCXQRSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
292.20384475

> <PUBCHEM_MOLECULAR_FORMULA>
C18H28O3

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC1C=CC(=O)C1CCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C\C[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.20384475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4  6  6
5  9  6

$$$$