70602859
  -OEChem-04182421062D

 57 57  0     1  0  0  0  0  0999 V2000
    4.3660    5.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.7326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -4.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660   -5.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -6.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -3.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -3.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -4.8152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -2.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -4.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -3.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -2.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -4.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -3.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -5.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -5.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -1.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410   -0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291   -5.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -6.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -6.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -6.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -6.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -0.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.1990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    1.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    1.9311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    3.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911    2.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    3.6631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    4.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0560    6.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 57  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70602859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-cyclopropyl-12-ethyl-tetradecanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
11-cyclopropyl-12-ethyltetradecanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
11-cyclopropyl-12-ethyltetradecanoic acid

> <PUBCHEM_IUPAC_NAME>
11-cyclopropyl-12-ethyltetradecanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11-cyclopropyl-12-ethyl-tetradecanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
11-cyclopropyl-12-ethyl-myristic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-3-16(4-2)18(17-14-15-17)12-10-8-6-5-7-9-11-13-19(20)21/h16-18H,3-15H2,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GUDLUIKRNCTXNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
296.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
296.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)C(CCCCCCCCCC(=O)O)C1CC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)C(CCCCCCCCCC(=O)O)C1CC1

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.271530387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4  8  3

$$$$