70491392
  -OEChem-04252403192D

 66 66  0     1  0  0  0  0  0999 V2000
   13.8660   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8660   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -4.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5000   -0.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5000   -1.7990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3660   -1.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3660   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000   -2.6651    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   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -3.5311    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
    7.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000   -4.3971    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
    5.5000    2.6651    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
    4.0000    3.5311    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
    2.5000    4.3971    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
   11.9384   -0.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9384   -2.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5265   -0.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826    0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8923    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5826   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174   -0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   -0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077   -2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4174   -2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3923    1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3923   -4.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4860   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6077   -2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174   -3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8923    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4174    1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    1.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    4.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900   -4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    4.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    5.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    4.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    3.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    5.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.9531    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 19  1  0  0  0  0
  3 59  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 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
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 18 20  1  0  0  0  0
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 21 53  1  0  0  0  0
 21 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 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  0  0  0  0
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 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>
70491392

> <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-(4-carboxybutyl)-3-tridecyl-cyclopropanecarboxylic acid

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UQSCNNKEJYWFDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
368.29265975

> <PUBCHEM_MOLECULAR_FORMULA>
C22H40O4

> <PUBCHEM_MOLECULAR_WEIGHT>
368.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCC1C(C1C(=O)O)CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCC1C(C1C(=O)O)CCCCC(=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

$$$$