71374739
  -OEChem-05062421172D

 32 33  0     1  0  0  0  0  0999 V2000
    2.5369   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7690    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    2.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584    1.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471    1.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    2.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230    3.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0244    2.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8110    2.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    3.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 31  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  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71374739

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-butyl-1-phenyl-cycloprop-2-ene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-butyl-1-phenyl-1-cycloprop-2-enecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-butyl-1-phenylcycloprop-2-ene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-butyl-1-phenylcycloprop-2-ene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-butyl-1-phenyl-cycloprop-2-ene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-butyl-1-phenyl-cycloprop-2-ene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16O2/c1-2-3-7-12-10-14(12,13(15)16)11-8-5-4-6-9-11/h4-6,8-10H,2-3,7H2,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
JTZKHEAEQZMBBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
216.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
216.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC1(C2=CC=CC=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC1(C2=CC=CC=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
216.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  14  8
12  15  8
14  16  8
15  16  8
3  9  3
7  11  8
7  12  8

$$$$