6435837
 OpenBabel05082101102D

 45 46  0  0  1  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435837

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
411

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAAAAAADUSAmAAyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAkgAAIqYeAwEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-phenyl-2-propenoic acid 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (<I>E</I>)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-phenylacrylic acid [1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O2/c1-15-9-12-17(13-10-15)19(2,3)21-18(20)14-11-16-7-5-4-6-8-16/h4-9,11,14,17H,10,12-13H2,1-3H3/b14-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
CKYQZYGVFMSSKH-SDNWHVSQSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
284.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
284.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(CC1)C(C)(C)OC(=O)C=CC2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(CC1)C(C)(C)OC(=O)/C=C/C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
3  4  3

$$$$
