
 CHEMBL325470

 53 56  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL325470

>  <PubChem CID>
44343694

>  <Formula>
C22H26ClN3O

>  <Molecular Weight>
383.920000

>  <IUPAC Name>
1-[(2R,6S)-4-(8-chloro-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridin-11-yl)-2,6-dimethylpiperazin-1-yl]ethanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CN(CC(N1C(=O)C)C)C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1C(=O)C)C)C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C22H26ClN3O/c1-14-12-25(13-15(2)26(14)16(3)27)22-20-9-8-19(23)11-18(20)7-6-17-5-4-10-24-21(17)22/h4-5,8-11,14-15,22H,6-7,12-13H2,1-3H3/t14-,15+,22?

>  <InChI Key>
ICKSMNOTDYHEHO-SZLXDWMPSA-N

