
 CHEMBL457696

 71 75  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
CHEMBL457696

>  <PubChem CID>
44589183

>  <Formula>
C29H34N4O4

>  <Molecular Weight>
502.615000

>  <IUPAC Name>
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC2=C(C=CC(=C2)OCC(CN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])O)N(C1)CC5=CC=CC=C5

>  <Isomeric SMILES>
C1CC2=C(C=CC(=C2)OCC(CN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-])O)N(C1)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H34N4O4/c34-27(21-30-15-17-31(18-16-30)25-8-10-26(11-9-25)33(35)36)22-37-28-12-13-29-24(19-28)7-4-14-32(29)20-23-5-2-1-3-6-23/h1-3,5-6,8-13,19,27,34H,4,7,14-18,20-22H2

>  <InChI Key>
ALOGOFYUMWOGSM-UHFFFAOYSA-N

