70660576
  -OEChem-05102412302D

 51 55  0     1  0  0  0  0  0999 V2000
    6.9873   -3.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765   -2.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.7138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5298    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5298    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3958    2.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    3.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1719    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9408   -0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778    4.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301   -1.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980   -2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944    0.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    0.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725    1.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910    2.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    3.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7052    2.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5475   -0.8531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    0.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    2.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    4.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180    3.8749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -1.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -2.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    0.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    2.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4014   -4.0878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 51  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 39  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  0  0  0  0
 19 26  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70660576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYMEAAAAAAECBUAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(p-tolyl)-4,5-dihydro-3H-cyclopenta[a]naphthalen-3-yl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]naphthalen-3-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-(4-methylphenyl)-4,5-dihydro-3<I>H</I>-cyclopenta[a]naphthalen-3-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]naphthalen-3-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-(4-methylphenyl)-4,5-dihydro-3H-cyclopenta[a]naphthalen-3-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(p-tolyl)-4,5-dihydro-3H-benz[e]inden-3-yl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22O2/c1-17-9-11-19(12-10-17)24-16-25-22-8-3-2-5-18(22)13-14-23(25)26(24)20-6-4-7-21(15-20)27(28)29/h2-12,15-16,26H,13-14H2,1H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FLWYAEPTXQPCGW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
378.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2=CC3=C(C2C4=CC(=CC=C4)C(=O)O)CCC5=CC=CC=C53

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2=CC3=C(C2C4=CC(=CC=C4)C(=O)O)CCC5=CC=CC=C53

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  15  8
12  16  8
12  17  8
13  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  23  8
18  25  8
19  26  8
20  21  8
22  24  8
23  24  8
25  27  8
26  27  8
3  12  3
9  11  8
9  14  8

$$$$