45073499
  -OEChem-04192403522D

 41 42  0     1  0  0  0  0  0999 V2000
    2.5369    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1198    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626    1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    2.5563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    3.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    2.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5506    0.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    1.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 19  1  0  0  0  0
  2 41  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 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45073499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-5-methyl-benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-4-[(1<I>R</I>,6<I>R</I>)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-methyl-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-4-[(1R,6R)-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1R,6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-5-methyl-resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O2/c1-10(2)14-6-5-11(3)7-15(14)17-12(4)8-13(18)9-16(17)19/h7-9,14-15,18-19H,1,5-6H2,2-4H3/t14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KDZOUSULXZNDJH-LSDHHAIUSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
258.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
258.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2C)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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
13  17  8
16  19  8
17  19  8
3  10  5
4  21  5
9  11  8
9  13  8

$$$$