42601238
  -OEChem-05042423412D

 41 42  0     0  0  0  0  0  0999 V2000
    6.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6822    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42601238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADgSAmAAyDoAABACIAiDSCAACCAAgIAAIiAEGCMgMJjKENRqCOiCkwBEIqIeIyOCPgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-tert-butylphenyl) 2-phenylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-2-propenoic acid (2-tert-butylphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-<I>tert</I>-butylphenyl) 2-phenylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
(2-tert-butylphenyl) 2-phenylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-tert-butylphenyl) 2-phenylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacrylic acid (2-tert-butylphenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20O2/c1-14(15-10-6-5-7-11-15)18(20)21-17-13-9-8-12-16(17)19(2,3)4/h5-13H,1H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FRAMXRUXDPNDAP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
280.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=CC=C1OC(=O)C(=C)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=CC=C1OC(=O)C(=C)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
20  21  8
4  8  8
4  9  8
8  10  8
9  11  8

$$$$