53872469
  -OEChem-05072415552D

 45 47  0     0  0  0  0  0  0999 V2000
    2.5369   -0.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3402    0.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    1.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3402    2.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205   -0.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6187   -0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6187    2.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8205    2.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -0.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.7327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 45  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  3  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  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 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53872469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADACAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-4-(2-tetralin-6-ylprop-1-enyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-4-(2-tetralin-6-ylprop-1-enyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O2/c1-14(11-17-9-10-20(21(22)23)12-15(17)2)18-8-7-16-5-3-4-6-19(16)13-18/h7-13H,3-6H2,1-2H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
HECUDDQWGDNZNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
306.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C(=O)O)C=C(C)C2=CC3=C(CCCC3)C=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)C(=O)O)C=C(C)C2=CC3=C(CCCC3)C=C2

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  12  8
11  12  8
13  14  1
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
20  21  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$