15289642
  -OEChem-05102422222D

 36 37  0     1  0  0  0  0  0999 V2000
    2.0000   -0.8232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9595   -3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3232    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5116   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -3.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -1.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823   -3.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956   -2.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -4.1153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472   -3.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 36  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  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  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  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
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15289642

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
355

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAGgIACAAADQaAmCAyCIAAAgCIAqDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17ClO3/c1-9(15(18)19)10-5-6-11(13(16)8-10)7-12-3-2-4-14(12)17/h5-6,8-9,12H,2-4,7H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
VOSWPGNVYVYQRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
280.0866221

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClO3

> <PUBCHEM_MOLECULAR_WEIGHT>
280.74

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

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.0866221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  12  8
11  13  8
12  16  8
13  17  8
14  16  8
14  17  8
15  18  3
5  9  3

$$$$