
 CHEMBL205685

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.0514   -1.0157   -0.7382 C   0  0  0  0  0
    2.5033   -0.6330   -0.7298 C   0  0  0  0  0
    2.8919    0.6461   -0.5966 C   0  0  0  0  0
    4.3342    1.1101   -0.5420 C   0  0  0  0  0
    5.3371   -0.0801   -0.3371 C   0  0  0  0  0
    4.9375   -1.3464   -1.1189 C   0  0  0  0  0
    3.4872   -1.7674   -0.8573 C   0  0  0  0  0
    6.8136    0.3045   -0.4511 C   0  0  0  0  0
    7.5962    0.0137   -1.5049 C   0  0  0  0  0
    7.3855    1.0287    0.7402 C   0  0  0  0  0
    4.6256    2.1042   -1.6709 C   0  0  0  0  0
    4.9194    3.4465   -1.3607 C   0  0  0  0  0
    5.2020    4.4026   -2.3499 C   0  0  0  0  0
    5.1881    4.0656   -3.7094 C   0  0  0  0  0
    4.8768    2.7370   -4.0256 C   0  0  0  0  0
    4.5855    1.7910   -3.0358 C   0  0  0  0  0
    4.2043    0.5738   -3.5259 O   0  0  0  0  0
    5.4477    5.0634   -4.7721 C   0  0  0  0  0
    4.9674    6.3815   -4.6792 C   0  0  0  0  0
    5.1838    7.3122   -5.7020 C   0  0  0  0  0
    5.8908    6.9533   -6.8524 C   0  0  0  0  0
    6.3676    5.6463   -6.9663 C   0  0  0  0  0
    6.1579    4.7218   -5.9366 C   0  0  0  0  0
    6.0712    7.9335   -7.9730 C   0  0  0  0  0
    4.9047    3.8510   -0.0490 O   0  0  0  0  0
    0.8497   -1.7636    0.0358 H   0  0  0  0  0
    0.7760   -1.4355   -1.7111 H   0  0  0  0  0
    0.3986   -0.1568   -0.5471 H   0  0  0  0  0
    2.1457    1.4339   -0.4946 H   0  0  0  0  0
    4.3909    1.6618    0.4063 H   0  0  0  0  0
    5.2091   -0.3892    0.7147 H   0  0  0  0  0
    5.5937   -2.1811   -0.8358 H   0  0  0  0  0
    5.0868   -1.2160   -2.1936 H   0  0  0  0  0
    3.4480   -2.3598    0.0650 H   0  0  0  0  0
    3.1738   -2.4346   -1.6726 H   0  0  0  0  0
    7.2211   -0.4967   -2.3851 H   0  0  0  0  0
    8.6434    0.3009   -1.5288 H   0  0  0  0  0
    6.8635    1.9732    0.9091 H   0  0  0  0  0
    8.4503    1.2556    0.6142 H   0  0  0  0  0
    7.2883    0.4112    1.6408 H   0  0  0  0  0
    5.4408    5.4218   -2.0572 H   0  0  0  0  0
    4.8107    2.4213   -5.0657 H   0  0  0  0  0
    3.5812    0.1874   -2.8926 H   0  0  0  0  0
    4.3892    6.6967   -3.8139 H   0  0  0  0  0
    4.7835    8.3189   -5.5971 H   0  0  0  0  0
    6.9040    5.3313   -7.8584 H   0  0  0  0  0
    6.5587    3.7169   -6.0605 H   0  0  0  0  0
    6.9510    7.6844   -8.5756 H   0  0  0  0  0
    6.2198    8.9459   -7.5830 H   0  0  0  0  0
    5.1903    7.9274   -8.6198 H   0  0  0  0  0
    5.0180    4.8127   -0.0132 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205685

>  <PubChem CID>
44409296

>  <Formula>
C23H26O2

>  <Molecular Weight>
334.459000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2O)C3=CC=C(C=C3)C)O

>  <Isomeric SMILES>
CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)C3=CC=C(C=C3)C)O

>  <InChI Std. ID>
InChI=1S/C23H26O2/c1-14(2)19-10-7-16(4)11-20(19)23-21(24)12-18(13-22(23)25)17-8-5-15(3)6-9-17/h5-6,8-9,11-13,19-20,24-25H,1,7,10H2,2-4H3/t19-,20+/m0/s1

>  <InChI Key>
BBINOZROCFCGOR-VQTJNVASSA-N

