2758
  -OEChem-09190815462D

 29 30  0     0  0  0  0  0  0999 V2000
    3.2543    0.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8274    1.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    2.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.7943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -1.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -1.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349   -0.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -2.4503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -2.6772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -2.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -2.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744   -1.9457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -2.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -2.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    2.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3890    2.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4603    2.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    2.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    1.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
2758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
164

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAGgAAAAAADUSAgAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAOgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_CAS_NAME>
4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_NAME>
4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,7,7-trimethyl-8-oxabicyclo[2.2.2]octane

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3

> <PUBCHEM_CACTVS_XLOGP>
2.6

> <PUBCHEM_EXACT_MASS>
154.135765

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.24932

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC(O1)(CC2)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC(O1)(CC2)C)C

> <PUBCHEM_CACTVS_TPSA>
9.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
855148

> <PUBCHEM_SUBSTANCE_VERSION>
5

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
CNL

> <PUBCHEM_EXT_DATASOURCE_REGID>
32734.4

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1T2B
Crystal Structure Of Cytochrome P450cin Complexed With Its Substrate 1,8-Cineole
Unknown Function
Crystal Structure Of Cytochrome P450cin Complexed With Its Substrate 1,8-Cineole B'-Helix, Loop Mol_id: 1; Molecule: P450cin; Chain: A, B; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
CNL

> <PUBCHEM_XREF_EXT_ID>
32734.4

> <PUBCHEM_NCBI_MMDB_ID>
32734

> <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=32734

> <PUBCHEM_CID_ASSOCIATIONS>
2758  1

$$$$