70492019
  -OEChem-05052412132D

 72 72  0     1  0  0  0  0  0999 V2000
   15.3660   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3660   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -4.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0000   -1.2320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0000   -2.2320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8660   -1.7320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5000   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4384   -0.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4384   -2.6705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265   -1.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0826   -0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0826   -3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9174   -0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077   -0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077   -2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9174   -2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826    0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923   -4.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826   -4.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174    0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   -0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   -3.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174   -3.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826    1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3923    1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077    0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900   -5.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    4.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    4.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    3.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    3.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    5.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    5.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    4.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    4.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    6.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 44  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 61  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  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 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 22  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70492019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-carboxybutyl)-3-pentadecyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-carboxybutyl)-3-pentadecyl-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-carboxybutyl)-3-pentadecylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-carboxybutyl)-3-pentadecylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(5-oxidanyl-5-oxidanylidene-pentyl)-3-pentadecyl-cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-carboxybutyl)-3-pentadecyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-21(23(20)24(27)28)18-15-16-19-22(25)26/h20-21,23H,2-19H2,1H3,(H,25,26)(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
OBUSZVCCJHAXKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
396.32395988

> <PUBCHEM_MOLECULAR_FORMULA>
C24H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
396.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCC1C(C1C(=O)O)CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCC1C(C1C(=O)O)CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.32395988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
5  8  3
6  9  3
7  10  3

$$$$