21691644
  -OEChem-05112403152D

 24 24  0     1  0  0  0  0  0999 V2000
    4.2690    1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21691644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
182

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAOAmEAyCIAAAgCIAiDSCAACAAAkAAAIiAEACsgIJjKBFRCAcQAkwAEImYeIyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-chloropropyl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-chloropropyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-chloropropyl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-(1-chloropropyl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-chloranylpropyl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-chloropropyl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11ClO2/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ZHZCUBNDAWGYRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
198.0447573

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
198.64

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=CC=C1C(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1C(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.0447573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4  1  3
10  12  8
11  12  8
5  7  8
5  8  8
7  10  8
8  11  8

$$$$