7153
 OpenBabel05082101102D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.7320   -3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7153

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
208

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADBagmCIyDoAABgCIAiDSCAICCAAgJQAIiAFGCogNJiKFMx6CeCCkwBELqAeAwCAOACAAIAAIAAAAQABAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chloro-2-methyl-phenoxy)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chloro-2-methylphenoxy)propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chloro-2-methylphenoxy)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-(4-chloro-2-methylphenoxy)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chloranyl-2-methyl-phenoxy)propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chloro-2-methyl-phenoxy)propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
WNTGYJSOUMFZEP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.1

>  <PUBCHEM_EXACT_MASS>
214.039672

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11ClO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
214.64

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

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

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.039672

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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
12  13  8
5  9  3
6  7  8
6  8  8
7  10  8
8  12  8

$$$$
