
 CHEMBL289426

 56 61  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL289426

>  <PubChem CID>
44286867

>  <Formula>
C23H27ClN2O3

>  <Molecular Weight>
414.930000

>  <IUPAC Name>
N-[(7R,7aR)-3-(cyclopropylmethyl)-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-2-chloroprop-2-enamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C=C(C(=O)NC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)Cl

>  <Isomeric SMILES>
C=C(C(=O)N[C@@H]1CCC2C3CC4=C5C2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)Cl

>  <InChI Std. ID>
InChI=1S/C23H27ClN2O3/c1-12(24)22(28)25-16-6-5-15-17-10-14-4-7-18(27)20-19(14)23(15,21(16)29-20)8-9-26(17)11-13-2-3-13/h4,7,13,15-17,21,27H,1-3,5-6,8-11H2,(H,25,28)/t15?,16-,17?,21+,23?/m1/s1

>  <InChI Key>
UDQTWCPWUCXLPN-CUUMVBPWSA-N

