59462555
  -OEChem-05092406062D

 27 27  0     0  0  0  0  0  0999 V2000
    2.0000    1.1900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  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 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59462555

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
204

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAkBQAIiAEACsgIJjKBFxCAcQAkwAEInYeIyPCOQAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-4-isobutyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-4-(2-methylpropyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-4-(2-methylpropyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-chloro-4-(2-methylpropyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-4-(2-methylpropyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-4-isobutyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13ClO2/c1-7(2)5-8-3-4-9(11(13)14)10(12)6-8/h3-4,6-7H,5H2,1-2H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
YXPGPSNAGMWYNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
212.0604073

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.67

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.0604073

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

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

$$$$