
 CHEMBL191815

 62 66  0  0  0  0  0  0  0  0999 V2000
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  1 33  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
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  5  6  2  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL191815

>  <PubChem CID>
11464115

>  <Formula>
C27H31N3O

>  <Molecular Weight>
413.565000

>  <IUPAC Name>
N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide

>  <XlogP>
5.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=CC=CC=C2N3C1CN(CC3)CCCCNC(=O)C4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N3[C@H]1CN(CC3)CCCCNC(=O)C4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C27H31N3O/c31-27(24-12-11-21-7-1-2-9-23(21)19-24)28-15-5-6-16-29-17-18-30-25(20-29)14-13-22-8-3-4-10-26(22)30/h1-4,7-12,19,25H,5-6,13-18,20H2,(H,28,31)/t25-/m1/s1

>  <InChI Key>
KIVKVDKAEVGINM-RUZDIDTESA-N

