8078
  -OEChem-12090815022D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
15.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGAAAAAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexane

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane

> <PUBCHEM_IUPAC_NAME>
cyclohexane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2

> <PUBCHEM_CACTVS_XLOGP>
3.4

> <PUBCHEM_EXACT_MASS>
84.0939

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12

> <PUBCHEM_MOLECULAR_WEIGHT>
84.15948

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCC1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.0939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
26706578

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
CHX

> <PUBCHEM_EXT_DATASOURCE_REGID>
49426.4

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1HBT
Human Alpha-Thrombin Complexed With A Peptidyl Pyridinium Methyl Ketone Containing Bivalent Inhibitor
Hydrolase
Human Alpha-Thrombin Complexed With A Peptidyl Pyridinium Methyl Ketone Containing Bivalent Inhibitor Serine Protease Mol_id: 1; Molecule: Alpha-Thrombin (Small Subunit); Chain: L; Ec: 3.4.21.5; Engineered: Yes; Mol_id: 2; Molecule: Alpha-Thrombin (Large Subunit); Chain: H; Ec: 3.4.21.5; Engineered: Yes; Mol_id: 3; Molecule: P596; Chain: I; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHX

> <PUBCHEM_XREF_EXT_ID>
49426.4

> <PUBCHEM_NCBI_MMDB_ID>
49426

> <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=49426

> <PUBCHEM_CID_ASSOCIATIONS>
8078  1

$$$$