
 CHEMBL367343

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    9.0371    4.0334   -0.3815 H   0  0  0  0  0
    7.5331    4.6411    0.2942 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL367343

>  <PubChem CID>
14488754

>  <Formula>
C18H24N2O2

>  <Molecular Weight>
300.402000

>  <IUPAC Name>
2-[(2S,4aR,10bR)-7,8-dihydroxy-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-2-yl]acetonitrile

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1CC(CC2C1CCC3=C2C=CC(=C3O)O)CC#N

>  <Isomeric SMILES>
CCCN1C[C@@H](C[C@H]2[C@H]1CCC3=C2C=CC(=C3O)O)CC#N

>  <InChI Std. ID>
InChI=1S/C18H24N2O2/c1-2-9-20-11-12(7-8-19)10-15-13-4-6-17(21)18(22)14(13)3-5-16(15)20/h4,6,12,15-16,21-22H,2-3,5,7,9-11H2,1H3/t12-,15-,16-/m1/s1

>  <InChI Key>
AJWHXZISGINFJA-DAXOMENPSA-N

