
 CHEMBL325135

 71 74  0  0  0  0  0  0  0  0999 V2000
   12.4726    3.7968    5.5126 C   0  0  0  0  0
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    3.2637    5.4112   -1.1504 H   0  0  0  0  0
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    6.0723    2.8198   -2.9502 H   0  0  0  0  0
    4.4406    2.1591   -2.9184 H   0  0  0  0  0
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    9.0873    5.9506   -1.5709 H   0  0  0  0  0
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   14.7558    4.4462   -7.0084 H   0  0  0  0  0
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   10.6563    5.2892   -6.0042 H   0  0  0  0  0
   13.2894    5.4691   -3.0802 H   0  0  0  0  0
   13.1366    7.1978   -3.0694 H   0  0  0  0  0
   13.9490    6.4233   -4.4321 H   0  0  0  0  0
   10.5467    7.6108   -5.6488 H   0  0  0  0  0
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   11.4587    8.4048   -4.3823 H   0  0  0  0  0
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   16.0532    2.8568   -5.7963 H   0  0  0  0  0
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    8.5395    1.6791   -1.8911 H   0  0  0  0  0
    9.6446    0.7020   -3.4731 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL325135

>  <PubChem CID>
11048823

>  <Formula>
C27H40O2S2

>  <Molecular Weight>
460.735000

>  <IUPAC Name>
(6aR,10aR)-3-(2-hexyl-4,5-dimethyl-1,3-dithiolan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCC1(SC(C(S1)C)C)C2=CC3=C(C4CC(=CCC4C(O3)(C)C)C)C(=C2)O

>  <Isomeric SMILES>
CCCCCCC1(SC(C(S1)C)C)C2=CC3=C([C@@H]4CC(=CC[C@H]4C(O3)(C)C)C)C(=C2)O

>  <InChI Std. ID>
InChI=1S/C27H40O2S2/c1-7-8-9-10-13-27(30-18(3)19(4)31-27)20-15-23(28)25-21-14-17(2)11-12-22(21)26(5,6)29-24(25)16-20/h11,15-16,18-19,21-22,28H,7-10,12-14H2,1-6H3/t18?,19?,21-,22-,27?/m1/s1

>  <InChI Key>
DJOOJRWGFDDSJS-YKRCATHFSA-N

