
 CHEMBL1083053

 72 76  0  0  0  0  0  0  0  0999 V2000
    3.4448   -1.4987   -4.5862 C   0  0  0  0  0
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    7.0692    1.8207    0.0102 H   0  0  0  0  0
    9.9611    1.0194    0.6470 H   0  0  0  0  0
    8.5363    0.4658    1.4773 H   0  0  0  0  0
   10.6400    2.4195   -1.0878 H   0  0  0  0  0
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    9.2608   -2.5491   -0.0575 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1083053

>  <PubChem CID>
5187268

>  <Formula>
C30H35N3O4

>  <Molecular Weight>
501.627000

>  <IUPAC Name>
2-[2-[4-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC=CC=C1OCC(CN2CCN(CC2)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)O

>  <Isomeric SMILES>
CC(C)C1=CC=CC=C1OCC(CN2CCN(CC2)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O)O

>  <InChI Std. ID>
InChI=1S/C30H35N3O4/c1-21(2)24-9-3-4-12-27(24)37-20-23(34)19-32-15-13-31(14-16-32)17-18-33-29(35)25-10-5-7-22-8-6-11-26(28(22)25)30(33)36/h3-12,21,23,34H,13-20H2,1-2H3

>  <InChI Key>
ANJWGYQQGXYHGI-UHFFFAOYSA-N

