70491739
  -OEChem-04262402452D

 72 72  0     1  0  0  0  0  0999 V2000
   13.3660   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3660    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0000   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8660   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4384    0.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4384   -1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0265   -1.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174    0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6077   -1.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9174   -1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923   -3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9860   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    1.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077   -2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174   -2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923   -4.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826   -3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174   -3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    4.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923   -5.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -4.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    4.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    5.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    4.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    3.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    5.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    5.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    5.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -5.2631    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 26  1  0  0  0  0
  3 72  1  0  0  0  0
  4 26  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 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  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
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 26  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 27  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70491739

> <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-(7-carboxyheptyl)-3-dodecyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(7-carboxyheptyl)-3-dodecyl-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(7-carboxyheptyl)-3-dodecylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(7-carboxyheptyl)-3-dodecylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-dodecyl-3-(8-oxidanyl-8-oxidanylidene-octyl)cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(7-carboxyheptyl)-3-lauryl-cyclopropanecarboxylic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
NSJFWUNMNKTSFL-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>
CCCCCCCCCCCCC1C(C1C(=O)O)CCCCCCCC(=O)O

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

$$$$