644019
  -OEChem-04232421162D

 53 54  0     1  0  0  0  0  0999 V2000
    6.1198    0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    4.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    2.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    2.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    3.9013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    4.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    4.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506    1.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    2.5153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    0.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 47  1  0  0  0  0
  2 12  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  1  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  1  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  2  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOwAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-5-pentyl-benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enyl]-5-pentylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>R</I>,6<I>R</I>)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,6R)-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]-5-pentyl-benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amyl-2-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QHMBSVQNZZTUGM-ZWKOTPCHSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
314.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
314.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC(=C(C(=C1)O)C2C=C(CCC2C(=C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
12  17  8
15  16  8
15  17  8
3  10  5
4  25  5
8  11  8
8  12  8

$$$$