
 CHEMBL214410

 92 96  0  0  0  0  0  0  0  0999 V2000
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    7.6168    4.8338   -2.6543 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL214410

>  <PubChem CID>
44415920

>  <Formula>
C35H45FN8O3

>  <Molecular Weight>
644.796000

>  <IUPAC Name>
(2S)-2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-4-[(2R)-3-(4-fluorophenyl)-2-piperazin-1-ylpropanoyl]-2-oxopiperazin-1-yl]-N-methyl-3-naphthalen-2-ylpropanamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C(CC1=CC2=CC=CC=C2C=C1)N3CCN(C(C3=O)CCCN=C(N)N)C(=O)C(CC4=CC=C(C=C4)F)N5CCNCC5

>  <Isomeric SMILES>
CNC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)N3CCN([C@H](C3=O)CCCN=C(N)N)C(=O)[C@@H](CC4=CC=C(C=C4)F)N5CCNCC5

>  <InChI Std. ID>
InChI=1S/C35H45FN8O3/c1-39-32(45)30(23-25-8-11-26-5-2-3-6-27(26)21-25)44-20-19-43(29(33(44)46)7-4-14-41-35(37)38)34(47)31(42-17-15-40-16-18-42)22-24-9-12-28(36)13-10-24/h2-3,5-6,8-13,21,29-31,40H,4,7,14-20,22-23H2,1H3,(H,39,45)(H4,37,38,41)/t29-,30-,31+/m0/s1

>  <InChI Key>
BZEWEHPSOMSRJV-RWSKJCERSA-N

