70491529
  -OEChem-05142404542D

 66 66  0     1  0  0  0  0  0999 V2000
   13.3660   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -4.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0000   -1.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8660   -0.8660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4384    0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4384   -1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0265   -0.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826    0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826   -2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174    0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077   -0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077   -1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174   -2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923    1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923   -3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826   -3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9860   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077   -2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174   -2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    2.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    2.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923   -4.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -4.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    4.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    4.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    3.7520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    3.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3800   -4.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    5.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    5.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 42  1  0  0  0  0
  2 10  2  0  0  0  0
  3 21  1  0  0  0  0
  3 61  1  0  0  0  0
  4 21  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 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 25  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70491529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(5-carboxypentyl)-3-dodecyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(5-carboxypentyl)-3-dodecyl-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(5-carboxypentyl)-3-dodecylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(5-carboxypentyl)-3-dodecylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-dodecyl-3-(6-oxidanyl-6-oxidanylidene-hexyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(5-carboxypentyl)-3-lauryl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-12-15-18-19(21(18)22(25)26)16-13-11-14-17-20(23)24/h18-19,21H,2-17H2,1H3,(H,23,24)(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
IDUNNRDCRGKBPX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
368.29265975

> <PUBCHEM_MOLECULAR_FORMULA>
C22H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCC1C(C1C(=O)O)CCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCC1C(C1C(=O)O)CCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
368.29265975

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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

$$$$