26229
  -OEChem-10190915102D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8660   -3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 O   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
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1200    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  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
152

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAagkCIwDoAABgCIACDSCAICCAAgJQAIiABGCogNJiKFMx6COCCkwBELqAeAQAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenoxy)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenoxy)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenoxy)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenoxy)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenoxy)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

> <PUBCHEM_NIST_INCHIKEY>
SODPIMGUZLOIPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
186.008372

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7ClO3

> <PUBCHEM_MOLECULAR_WEIGHT>
186.59238

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1OCC(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1OCC(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.008372

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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
5  6  8
5  7  8
6  9  8
7  10  8
9  11  8

$$$$

