8374
  -OEChem-12200710382D

 15 15  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAKAmCAwCIAAAgCIAiDSCAACAAAkBQAIiAEACsgIJjKBFxCAcQAkwAEInYeIyCCOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chlorobenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-chlorobenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-chlorobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chlorobenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chlorobenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
2.3

> <PUBCHEM_EXACT_MASS>
155.997807

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
156.5664

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
155.997807

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_SUBSTANCE_ID>
11076536

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
4771

> <PUBCHEM_SUBSTANCE_COMMENT>
NTPHTS_NCGC

> <PUBCHEM_SUBSTANCE_SYNONYM>
118-91-2
o-Chlorobenzoic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
118-91-2

> <PUBCHEM_XREF_EXT_ID>
4771

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/nheerl/dsstox/index.html

> <PUBCHEM_CID_ASSOCIATIONS>
8374  1

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$