
 CHEMBL2373416

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.9766    1.0455    1.7707 C   0  0  0  0  0
    2.8280    0.4464    0.6570 C   0  0  0  0  0
    2.4005   -1.3778    0.4532 C   0  0  0  0  0
    2.4067   -2.1293   -1.2416 C   0  0  0  0  0
    3.0787   -0.8985   -2.3815 C   0  0  0  0  0
    3.6180    0.4908   -2.2445 C   0  0  0  0  0
    3.0222    1.5685   -0.8371 C   0  0  0  0  0
    1.6579    2.5250   -1.0659 C   0  0  0  0  0
    0.7982    2.6155   -2.4006 C   0  0  0  0  0
   -0.5444    1.8116   -2.5174 C   0  0  0  0  0
   -0.8194    1.0234   -3.5938 C   0  0  0  0  0
   -1.6678   -0.2718   -3.6980 C   0  0  0  0  0
   -0.8930   -1.7176   -3.5737 C   0  0  0  0  0
    0.1478   -1.7097   -2.3802 C   0  0  0  0  0
    1.0930   -2.7241   -1.8452 O   0  0  0  0  0
    1.2343   -0.8561   -3.0349 C   0  0  0  0  0
    2.0644   -0.1318   -1.9076 C   0  0  0  0  0
    3.6555   -0.5443   -1.0210 O   0  0  0  0  0
    4.8102   -0.0451   -1.7470 C   0  0  0  0  0
    1.1213    0.1131   -0.9086 O   0  0  0  0  0
    1.8310   -1.7042   -4.1176 O   0  0  0  0  0
   -0.8493   -1.6089   -1.1865 C   0  0  0  0  0
   -1.4998    1.9750   -1.3647 C   0  0  0  0  0
    4.1300    2.6144   -0.5439 C   0  0  0  0  0
    0.9090    0.9614    1.5533 H   0  0  0  0  0
    2.1619    0.5135    2.7099 H   0  0  0  0  0
    2.2235    2.0992    1.9291 H   0  0  0  0  0
    3.8552    0.4024    1.0605 H   0  0  0  0  0
    3.2132   -1.8914    0.9888 H   0  0  0  0  0
    1.4706   -1.6100    0.9840 H   0  0  0  0  0
    3.1093   -2.9730   -1.2070 H   0  0  0  0  0
    1.9761    3.5610   -0.8813 H   0  0  0  0  0
    0.9755    2.3463   -0.2297 H   0  0  0  0  0
    0.5013    3.6706   -2.4966 H   0  0  0  0  0
    1.4532    2.4135   -3.2545 H   0  0  0  0  0
   -0.2019    1.1782   -4.4846 H   0  0  0  0  0
   -2.4737   -0.2501   -2.9589 H   0  0  0  0  0
   -2.1602   -0.2575   -4.6786 H   0  0  0  0  0
   -1.6413   -2.5109   -3.4531 H   0  0  0  0  0
   -0.4295   -1.9449   -4.5413 H   0  0  0  0  0
    0.9574   -0.0489   -3.6711 H   0  0  0  0  0
    5.4655    0.4615   -1.0501 H   0  0  0  0  0
    5.3359   -0.8384   -2.2928 H   0  0  0  0  0
    0.7894   -0.6671   -0.4748 H   0  0  0  0  0
    1.9143   -2.5955   -3.7229 H   0  0  0  0  0
   -0.4467   -1.9519   -0.2264 H   0  0  0  0  0
   -1.6845   -2.3092   -1.3319 H   0  0  0  0  0
   -1.2949   -0.6259   -1.0569 H   0  0  0  0  0
   -2.4674    1.5034   -1.5618 H   0  0  0  0  0
   -1.7026    3.0410   -1.2080 H   0  0  0  0  0
   -1.1048    1.5639   -0.4342 H   0  0  0  0  0
    4.3033    3.2241   -1.4404 H   0  0  0  0  0
    5.0862    2.1880   -0.2464 H   0  0  0  0  0
    3.8338    3.2856    0.2686 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  4 31  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 16  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 41  1  0  0  0
 17 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
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 19 43  1  0  0  0
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 24 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2373416

>  <PubChem CID>
11450461

>  <Formula>
C20H30O4

>  <Molecular Weight>
334.456000

>  <IUPAC Name>


>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CC2C3=C4C1(CCC(=CCCC(O2)(C(C3(OC4)O)O)C)C)C

>  <Isomeric SMILES>
C[C@@H]1C[C@@H]2C3=C4[C@@]1(CC/C(=C/CC[C@](O2)([C@@H]([C@]3(OC4)O)O)C)/C)C

>  <InChI Std. ID>
InChI=1S/C20H30O4/c1-12-6-5-8-19(4)17(21)20(22)16-14(11-23-20)18(3,9-7-12)13(2)10-15(16)24-19/h6,13,15,17,21-22H,5,7-11H2,1-4H3/b12-6+/t13-,15-,17+,18-,19+,20+/m1/s1

>  <InChI Key>
ABEFPCRGBOFMDC-XYGDRSAOSA-N

