
 SCHEMBL18442513

 91 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL18442513

>  <PubChem CID>
126523866

>  <Formula>
C36H48N4O3

>  <Molecular Weight>
584.805000

>  <IUPAC Name>
2-[(3S)-3-(aminomethyl)piperidine-1-carbonyl]-N-[1-[[(1E)-cyclononen-1-yl]methyl]piperidin-4-yl]-9H-xanthene-9-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCCC=C(CCC1)CN2CCC(CC2)NC(=O)C3C4=CC=CC=C4OC5=C3C=C(C=C5)C(=O)N6CCCC(C6)CN

>  <Isomeric SMILES>
C1CCC/C=C(\CCC1)/CN2CCC(CC2)NC(=O)C3C4=CC=CC=C4OC5=C3C=C(C=C5)C(=O)N6CCC[C@H](C6)CN

>  <InChI Std. ID>
InChI=1S/C36H48N4O3/c37-23-27-12-9-19-40(25-27)36(42)28-15-16-33-31(22-28)34(30-13-7-8-14-32(30)43-33)35(41)38-29-17-20-39(21-18-29)24-26-10-5-3-1-2-4-6-11-26/h7-8,10,13-16,22,27,29,34H,1-6,9,11-12,17-21,23-25,37H2,(H,38,41)/b26-10+/t27-,34?/m0/s1

>  <InChI Key>
AAPRNHKWNGDTOT-UXYOARKHSA-N

