70433695
  -OEChem-04252423522D

 34 34  0     0  0  0  0  0  0999 V2000
    4.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70433695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAMgIJDKAFRCAcAAkwAEImYeIyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-(4-isobutylphenyl)but-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-[4-(2-methylpropyl)phenyl]-2-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-[4-(2-methylpropyl)phenyl]but-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-2-[4-(2-methylpropyl)phenyl]but-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-[4-(2-methylpropyl)phenyl]but-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-(4-isobutylphenyl)but-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h4-8,10H,9H2,1-3H3,(H,15,16)/b13-4+

> <PUBCHEM_IUPAC_INCHIKEY>
XJKLMASHSBIHQB-YIXHJXPBSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
218.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
218.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C(C1=CC=C(C=C1)CC(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C(\C1=CC=C(C=C1)CC(C)C)/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.130679813

> <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>
1

> <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>
10  11  8
10  12  8
5  8  8
5  9  8
8  11  8
9  12  8

$$$$