
 CHEMBL3104361

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4472    0.6974    0.5142 C   0  0  0  0  0
    2.8631    1.1211    0.2481 C   0  0  0  0  0
    3.8863    0.2533    0.2848 C   0  0  0  0  0
    5.3141    0.6404    0.0526 C   0  0  0  0  0
    5.6106    2.1488    0.1522 C   0  0  0  0  0
    4.4891    2.9674   -0.5126 C   0  0  0  0  0
    3.0615    2.5823   -0.0652 C   0  0  0  0  0
    4.7330    4.4434   -0.3186 C   0  0  0  0  0
    5.5705    4.8981    0.6959 C   0  0  0  0  0
    5.7727    6.2707    0.8877 C   0  0  0  0  0
    5.1459    7.2363    0.0765 C   0  0  0  0  0
    4.3147    6.7692   -0.9505 C   0  0  0  0  0
    4.1172    5.3971   -1.1386 C   0  0  0  0  0
    3.3037    4.9651   -2.1512 O   0  0  0  0  0
    5.3811    8.7313    0.3500 C   0  0  0  0  0
    6.8841    9.0494    0.1821 C   0  0  0  0  0
    4.6152    9.6862   -0.5916 C   0  0  0  0  0
    4.9516    9.0819    1.7801 C   0  0  0  0  0
    5.6717    9.4680    2.6880 O   0  0  0  0  0
    3.6300    8.9167    2.0042 O   0  0  0  0  0
    6.2704    4.0947    1.5475 O   0  0  0  0  0
    5.9810    2.6805    1.5661 C   0  0  0  0  0
    4.9488    2.4408    2.6758 C   0  0  0  0  0
    7.3090    2.0429    2.0312 C   0  0  0  0  0
    1.0413    1.2499    1.3679 H   0  0  0  0  0
    1.3725   -0.3709    0.7427 H   0  0  0  0  0
    0.8194    0.8969   -0.3601 H   0  0  0  0  0
    3.6996   -0.7989    0.4896 H   0  0  0  0  0
    5.5796    0.2965   -0.9559 H   0  0  0  0  0
    5.9485    0.0702    0.7369 H   0  0  0  0  0
    6.5087    2.3225   -0.4635 H   0  0  0  0  0
    4.5615    2.7539   -1.5901 H   0  0  0  0  0
    2.7517    3.1703    0.8068 H   0  0  0  0  0
    2.3623    2.8589   -0.8655 H   0  0  0  0  0
    6.4316    6.5771    1.6997 H   0  0  0  0  0
    3.8078    7.4658   -1.6097 H   0  0  0  0  0
    2.9618    5.7352   -2.6335 H   0  0  0  0  0
    7.5083    8.5034    0.8986 H   0  0  0  0  0
    7.0834   10.1158    0.3436 H   0  0  0  0  0
    7.2340    8.7915   -0.8245 H   0  0  0  0  0
    3.5315    9.5268   -0.5464 H   0  0  0  0  0
    4.9304    9.5623   -1.6342 H   0  0  0  0  0
    4.7904   10.7336   -0.3166 H   0  0  0  0  0
    3.5229    9.1274    2.9552 H   0  0  0  0  0
    4.0315    3.0107    2.5160 H   0  0  0  0  0
    5.3362    2.7955    3.6393 H   0  0  0  0  0
    4.7011    1.3822    2.7911 H   0  0  0  0  0
    8.0943    2.1842    1.2795 H   0  0  0  0  0
    7.2134    0.9734    2.2380 H   0  0  0  0  0
    7.6752    2.5281    2.9444 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 22  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 21  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
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 12 36  1  0  0  0
 13 14  1  0  0  0
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 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
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 17 43  1  0  0  0
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 18 19  2  0  0  0
 20 44  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3104361

>  <PubChem CID>
76328291

>  <Formula>
C20H26O4

>  <Molecular Weight>
330.424000

>  <IUPAC Name>
2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2-methylpropanoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CCC2C(C1)C3=C(C=C(C=C3O)C(C)(C)C(=O)O)OC2(C)C

>  <Isomeric SMILES>
CC1=CC[C@@H]2[C@@H](C1)C3=C(C=C(C=C3O)C(C)(C)C(=O)O)OC2(C)C

>  <InChI Std. ID>
InChI=1S/C20H26O4/c1-11-6-7-14-13(8-11)17-15(21)9-12(19(2,3)18(22)23)10-16(17)24-20(14,4)5/h6,9-10,13-14,21H,7-8H2,1-5H3,(H,22,23)/t13-,14-/m1/s1

>  <InChI Key>
CFBWMYNYLABPKP-ZIAGYGMSSA-N

