20485772
  -OEChem-05132406122D

 34 35  0     1  0  0  0  0  0999 V2000
    2.0000   -1.1720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8569   -3.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062   -3.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -3.7984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -4.2368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -2.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -1.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -3.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4217   -3.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.8649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  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 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20485772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAABgAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17ClO2/c1-9(14(16)17)11-5-6-12(13(15)8-11)7-10-3-2-4-10/h5-6,8-10H,2-4,7H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
CWVGHWXJVFKKEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
252.0917075

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
252.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC(=C(C=C1)CC2CCC2)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC(=C(C=C1)CC2CCC2)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.0917075

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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
11  14  8
12  13  8
12  14  8
15  16  3
9  10  8
9  11  8

$$$$