70491029
  -OEChem-04262409462D

 57 57  0     1  0  0  0  0  0999 V2000
   11.8660   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8660    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.5311    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
    9.5000    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5000   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3660   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0000    0.9330    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
   11.3660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    0.9330    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
    7.5000    1.7990    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
    6.5000    1.7990    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
    6.0000    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.6651    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
    4.5000    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384    0.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9384   -1.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5265   -1.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923    1.5436    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
    9.5826   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4174    0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    0.3224    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
    7.4174   -1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0826    2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923    2.4096    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
    8.0826   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4860   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077    1.1885    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
    5.9174   -2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826    2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8923    3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    2.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    2.0545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    3.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923    4.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    3.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    4.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    5.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 54  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 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70491029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
353

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-12-15-16(18(15)19(22)23)13-10-11-14-17(20)21/h15-16,18H,2-14H2,1H3,(H,20,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ADLJNUPGPKNWFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
326.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C19H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
326.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC1C(C1C(=O)O)CCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCC1C(C1C(=O)O)CCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$