70491245
  -OEChem-05072401512D

 81 81  0     1  0  0  0  0  0999 V2000
   15.3660   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3660   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -6.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -4.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0000   -0.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.0000   -1.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8660   -1.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.5000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5000   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -3.5311    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
    9.5000   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -4.3971    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
    8.0000   -5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    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
    5.5000    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -5.2631    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
    4.0000    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    5.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4384   -0.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4384   -2.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265   -0.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0826    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0826   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9174   -0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077   -0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077   -2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9174   -2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923   -4.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826   -3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174    0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   -2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174   -3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826    2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3923    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3923   -5.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -4.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077    1.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077   -3.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -4.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923   -5.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826   -5.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    4.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    4.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    5.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    4.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    3.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    5.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    5.8737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -6.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    5.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    4.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    6.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    6.6661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 47  1  0  0  0  0
  2 10  2  0  0  0  0
  3 26  1  0  0  0  0
  3 76  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 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 22  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 26  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 27  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 27 28  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70491245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
23

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(7-carboxyheptyl)-3-pentadecyl-cyclopropanecarboxylic acid

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-24(26(23)27(30)31)21-18-15-13-16-19-22-25(28)29/h23-24,26H,2-22H2,1H3,(H,28,29)(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
VQOVSNVOHRWYOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
10.7

> <PUBCHEM_EXACT_MASS>
438.37091007

> <PUBCHEM_MOLECULAR_FORMULA>
C27H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
438.7

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.37091007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

$$$$