20485807
  -OEChem-05122405152D

 41 42  0     1  0  0  0  0  0999 V2000
    7.1906    1.6033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -2.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.8608    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6906    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -1.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    0.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.6619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    1.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    0.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -0.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    3.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    3.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    0.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    3.1243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    2.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5006   -2.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -0.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8106   -0.1287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3806   -1.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -2.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -3.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -3.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106   -2.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  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  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20485807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAABgAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-chloro-4-(cycloheptylidenemethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-chloro-4-(cycloheptylidenemethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-chloro-4-(cycloheptylidenemethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-chloro-4-(cycloheptylidenemethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-chloranyl-4-(cycloheptylidenemethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-chloro-4-(cycloheptylidenemethyl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21ClO2/c1-12(17(19)20)14-8-9-15(16(18)11-14)10-13-6-4-2-3-5-7-13/h8-12H,2-7H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
FNHWGWJWROUMTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
292.1230076

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=C(C=C1)C=C2CCCCCC2)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=C(C=C1)C=C2CCCCCC2)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.1230076

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
12  15  8
12  16  8
13  17  8
13  18  8
14  19  3
15  17  8
16  18  8

$$$$