
 CHEMBL2068744

 72 77  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  21   1  23  -1
M  END

>  <Chemical Name>
CHEMBL2068744

>  <PubChem CID>
53234155

>  <Formula>
C31H34N4O3

>  <Molecular Weight>
510.638000

>  <IUPAC Name>
[1-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)piperidin-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(C(C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-])C4C5=CC=CC=C5CCC6=CC=CC=C46

>  <Isomeric SMILES>
C1CCN(C(C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-])C4C5=CC=CC=C5CCC6=CC=CC=C46

>  <InChI Std. ID>
InChI=1S/C31H34N4O3/c36-31(33-21-19-32(20-22-33)25-14-16-26(17-15-25)35(37)38)29-11-5-6-18-34(29)30-27-9-3-1-7-23(27)12-13-24-8-2-4-10-28(24)30/h1-4,7-10,14-17,29-30H,5-6,11-13,18-22H2

>  <InChI Key>
DCRSULWZBOQRND-UHFFFAOYSA-N

