
 CHEMBL2018498

 90 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2018498

>  <PubChem CID>
58864479

>  <Formula>
C35H45N7O3

>  <Molecular Weight>
611.791000

>  <IUPAC Name>
(2S)-2-(1H-indol-5-ylamino)-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(CC1)C2CCN(CC2)C(=O)C(CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)NC6=CC7=C(C=C6)NC=C7

>  <Isomeric SMILES>
C1CCN(CC1)C2CCN(CC2)C(=O)[C@H](CC(=O)N3CCC(CC3)N4CC5=CC=CC=C5NC4=O)NC6=CC7=C(C=C6)NC=C7

>  <InChI Std. ID>
InChI=1S/C35H45N7O3/c43-33(40-18-13-29(14-19-40)42-24-26-6-2-3-7-31(26)38-35(42)45)23-32(37-27-8-9-30-25(22-27)10-15-36-30)34(44)41-20-11-28(12-21-41)39-16-4-1-5-17-39/h2-3,6-10,15,22,28-29,32,36-37H,1,4-5,11-14,16-21,23-24H2,(H,38,45)/t32-/m0/s1

>  <InChI Key>
ANADBRAXSNZKAI-YTTGMZPUSA-N

