21554179
  -OEChem-04172422162D

 35 36  0     1  0  0  0  0  0999 V2000
    2.0000    0.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21554179

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-chloro-4-(cyclohexen-1-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-chloro-4-(1-cyclohexenyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-chloro-4-(cyclohexen-1-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-chloro-4-(cyclohexen-1-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-chloranyl-4-(cyclohexen-1-yl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-chloro-4-(cyclohexen-1-yl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17ClO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h5,7-10H,2-4,6H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
GYQIJFRUNFAPEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
264.0917075

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
264.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=C(C=C1)C2=CCCCC2)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=C(C=C1)C2=CCCCC2)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.0917075

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  13  8
10  14  8
11  15  8
11  16  8
12  17  3
13  15  8
14  16  8

$$$$