42864
  -OEChem-04262423242D

 30 30  0     0  0  0  0  0  0999 V2000
    2.0000    1.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 O   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
    3.7320    2.1550    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
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    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
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   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
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
216

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOQAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-chloro-4-isobutyl-phenyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-chloro-4-(2-methylpropyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-chloro-4-(2-methylpropyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-chloro-4-(2-methylpropyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-chloranyl-4-(2-methylpropyl)phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-chloro-4-isobutyl-phenyl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15ClO2/c1-8(2)5-10-4-3-9(6-11(10)13)7-12(14)15/h3-4,6,8H,5,7H2,1-2H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
BEDNWFVESJXIEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
226.0760574

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
226.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=C(C=C(C=C1)CC(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=C(C=C(C=C1)CC(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.0760574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  13  8
11  12  8
11  13  8
6  10  8
6  9  8
9  12  8

$$$$