377867
  -OEChem-05251305362D

 40 40  0     0  0  0  0  0  0999 V2000
    2.0000   -2.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  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  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  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>
377867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAaAmCIyDoAABgCIAiDSCAACCAAgJQAIiAEGCogMJjKFMxqAcCAkwBEIqAeIyPCOACABAAABAAAAQAIAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(2-chloro-5-methoxy-phenyl)octanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-(2-chloro-5-methoxyphenyl)octanoic acid

> <PUBCHEM_IUPAC_NAME>
8-(2-chloro-5-methoxyphenyl)octanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(2-chloranyl-5-methoxy-phenyl)octanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-(2-chloro-5-methoxy-phenyl)caprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21ClO3/c1-19-13-9-10-14(16)12(11-13)7-5-3-2-4-6-8-15(17)18/h9-11H,2-8H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
FMEQAAKHSMLTTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
284.117922

> <PUBCHEM_MOLECULAR_FORMULA>
C15H21ClO3

> <PUBCHEM_MOLECULAR_WEIGHT>
284.77844

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)Cl)CCCCCCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)Cl)CCCCCCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.117922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  13  8
11  14  8
13  16  8
14  17  8
16  18  8
17  18  8

$$$$