6318
  -OEChem-02040815542D

 15 15  0     0  0  0  0  0  0999 V2000
    2.8660   -2.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   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
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0600    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
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
128

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAKAmCAwCIAAAgCIAiDSCAACAAAkBQAIiAEACsgIJjKBFxCAcQAkwAEImYeIyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chlorobenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-chlorobenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-chlorobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chlorobenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chlorobenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H5ClO2/c8-6-3-1-5(2-4-6)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(=CC=C1C(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=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>
832837

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
174

> <PUBCHEM_EXT_DATASOURCE_REGID>
28651.3

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1T5D
4-Chlorobenzoyl-Coa LigaseSYNTHETASE BOUND TO 4- Chlorobenzoate
Ligase
4-Chlorobenzoyl-Coa LigaseSYNTHETASE BOUND TO 4- Chlorobenzoate Adenylate-Forming; Coenzyme A; Ligase; Domain Alternation; Conformational Change Mol_id: 1; Molecule: 4-Chlorobenzoyl Coa Ligase; Chain: X; Ec: 6.2.1.33; Engineered: Yes

> <PUBCHEM_XREF_EXT_ID>
28651.3

> <PUBCHEM_NCBI_MMDB_ID>
28651

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=28651

> <PUBCHEM_CID_ASSOCIATIONS>
6318  1

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

$$$$