19922603
  -OEChem-05062414522D

 37 38  0     1  0  0  0  0  0999 V2000
    2.0000   -1.0538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -3.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.8915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826   -3.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378   -4.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -1.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -1.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -4.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -4.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823   -3.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956   -2.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.7562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  2 37  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  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19922603

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
286

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19ClO2/c1-10(15(17)18)12-6-7-13(14(16)9-12)8-11-4-2-3-5-11/h6-7,9-11H,2-5,8H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BSPAVAOBROPJER-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
266.1073575

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
266.76

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=C(C=C1)CC2CCCC2)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=C(C=C1)CC2CCCC2)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.1073575

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

$$$$