299
  -OEChem-06181323552D

 21 25  0     1  0  0  0  0  0999 V2000
    3.4337    2.4222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -2.4222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -0.6227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8067   -0.3062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    1.3975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4026   -1.5636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -1.1246    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2065    1.5925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    0.4227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    0.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -0.1970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9588   -1.4453    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6585    1.4478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9459    0.2027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1982   -0.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
299

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBwIAAHgAAAAAAAAAAAAABgwYMGDAAAAAAAAAAAAAAAAAAACgIAAAAADAYAgIAAAAAAAAAIAIAQAAAAAAAAAAAAAEEAAgBAABIBAAAAAAAAAAAAAAEIiMCOgAAAAAAAAACIACRAASIACRAASIACAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20

> <PUBCHEM_IUPAC_INCHIKEY>
LHHGDZSESBACKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
489.677541

> <PUBCHEM_MOLECULAR_FORMULA>
C10Cl10O

> <PUBCHEM_MOLECULAR_WEIGHT>
490.6364

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
485.683441

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
14  1  3
13  2  3
12  3  3
15  4  3

$$$$