70527057
  -OEChem-05132411022D

 39 40  0     1  0  0  0  0  0999 V2000
    3.7320    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 21  1  0  0  0  0
  2 39  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  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  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  3  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70527057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqCOCCkwBEIuYeAwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(1-phenylpropoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(1-phenylpropoxy)phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(1-phenylpropoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-(1-phenylpropoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(1-phenylpropoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(1-phenylpropoxy)phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18O3/c1-2-17(15-6-4-3-5-7-15)21-16-11-8-14(9-12-16)10-13-18(19)20/h3-13,17H,2H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XMMRJFCTYFHLDM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
282.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
282.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C=CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.125594432

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  15  8
12  15  8
13  17  8
14  18  8
16  17  8
16  18  8
19  20  1
4  5  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$