70532243
  -OEChem-05032421172D

 57 57  0     1  0  0  0  0  0999 V2000
    3.4483    6.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    5.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    5.2999    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    4.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    3.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1554    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -1.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -4.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -4.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897   -5.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968   -6.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380   -7.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    4.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627    5.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    5.2999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    4.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    2.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927    2.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7173    1.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    1.2159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    0.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1656   -0.0153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    0.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830   -0.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9892   -1.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139   -1.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -0.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    7.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2312   -2.1302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -2.9001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -3.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -3.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -4.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5105   -5.0344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042   -4.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -5.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341   -6.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -6.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -5.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -7.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -8.0102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   -7.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  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  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70532243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tetradecylcyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-tetradecyl-1-cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-tetradecylcyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-tetradecylcyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tetradecylcyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-myristylcyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18(17)19(20)21/h17-18H,2-16H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NJBWMGVUBZLABH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
296.271530387

> <PUBCHEM_MOLECULAR_FORMULA>
C19H36O2

> <PUBCHEM_MOLECULAR_WEIGHT>
296.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCC1CCC1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCC1CCC1C(=O)O

> <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>
2

> <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>
3  7  3
4  9  3

$$$$