
 CHEMBL1259092

 63 66  0  0  0  0  0  0  0  0999 V2000
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    0.0013   -2.3384   -0.4194 H   0  0  0  0  0
    0.1636   -4.5506    0.6170 H   0  0  0  0  0
    1.4533   -3.9920    1.6839 H   0  0  0  0  0
    2.6150   -5.0774   -0.0836 H   0  0  0  0  0
    4.0255   -3.4694   -0.8147 H   0  0  0  0  0
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    4.3712    2.4518   -0.0827 H   0  0  0  0  0
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    8.6222    3.8873    2.2593 H   0  0  0  0  0
    9.4074    1.8849    0.3250 H   0  0  0  0  0
    8.3700    1.4997    1.7072 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1259092

>  <PubChem CID>
49782345

>  <Formula>
C24H35BrO3

>  <Molecular Weight>
451.445000

>  <IUPAC Name>
(6aR,9S,10aR)-3-[1-(5-bromopentyl)cyclobutyl]-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(C2CCC(CC2C3=C(O1)C=C(C=C3O)C4(CCC4)CCCCCBr)O)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@@H](C[C@H]2C3=C(O1)C=C(C=C3O)C4(CCC4)CCCCCBr)O)C

>  <InChI Std. ID>
InChI=1S/C24H35BrO3/c1-23(2)19-8-7-17(26)15-18(19)22-20(27)13-16(14-21(22)28-23)24(10-6-11-24)9-4-3-5-12-25/h13-14,17-19,26-27H,3-12,15H2,1-2H3/t17-,18+,19+/m0/s1

>  <InChI Key>
CYVNIVQCBPNSMZ-IPMKNSEASA-N

