3686
  -OEChem-04252404302D

 54 54  0     0  0  0  0  0  0999 V2000
    8.0622    5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    4.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    4.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    4.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -2.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 48  1  0  0  0  0
  2 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADASggAICAAAABgCIAoBQAAIACAAgIAAACAFAAEgAEBIAAAQAQAAEwAAIAQOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-1,4-benzoquinone

> <PUBCHEM_IUPAC_CAS_NAME>
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethoxy-5-methyl-6-(10-oxidanyldecyl)cyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(10-hydroxydecyl)-5,6-dimethoxy-3-methyl-p-benzoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JGPMMRGNQUBGND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
338.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
69

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$