69904947
  -OEChem-04192422542D

 40 40  0     0  0  0  0  0  0999 V2000
    2.8660   -2.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    3.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    2.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  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 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69904947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADwCAgAACCAAAAgCIAgDQCAAAAAAgAAAACAEAAEgABBIAAAAAUAAEgAAIEQMAgMAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-tert-butylcyclohexylidene)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-tert-butylcyclohexylidene)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-<I>tert</I>-butylcyclohexylidene)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-tert-butylcyclohexylidene)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-tert-butylcyclohexylidene)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-tert-butylcyclohexylidene)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24O2/c1-5-12(13(15)16)10-6-8-11(9-7-10)14(2,3)4/h11H,5-9H2,1-4H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
KHNCHDFVRYAHRI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
224.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
224.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=C1CCC(CC1)C(C)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=C1CCC(CC1)C(C)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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

$$$$