23530562
  -OEChem-04262413082D

 27 27  0     0  0  0  0  0  0999 V2000
    2.0000    1.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23530562

> <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>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-chloro-4-propan-2-ylphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-chloro-4-propan-2-ylphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-chloro-4-propan-2-ylphenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-chloranyl-4-propan-2-yl-phenyl)ethanoic acid

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
UKFKEXNUURIWDZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
212.0604073

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.67

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C=C(C=C1)CC(=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  11  8
10  12  8
5  8  8
5  9  8
8  11  8
9  12  8

$$$$