65194794
  -OEChem-05132407092D

 30 30  0     0  0  0  0  0  0999 V2000
    5.2320   -0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  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  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65194794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyNAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopentylcyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-methylbutyl)-1-cyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-methylbutyl)cyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-(3-methylbutyl)cyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methylbutyl)cyclobutane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isoamylcyclobutanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-8(2)4-7-10(9(11)12)5-3-6-10/h8H,3-7H2,1-2H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
MNKMLXVOVUTPLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
170.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
170.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC1(CCC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCC1(CCC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$