
 CHEMBL318083

 82 86  0  0  0  0  0  0  0  0999 V2000
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    8.8197   17.9846    4.0194 H   0  0  0  0  0
   10.3136   15.3292    3.2227 H   0  0  0  0  0
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   11.0178   16.9518    3.4193 H   0  0  0  0  0
    9.6378   17.3273    6.8655 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL318083

>  <PubChem CID>
44336379

>  <Formula>
C35H39FN4O3

>  <Molecular Weight>
582.720000

>  <IUPAC Name>
N-[3-(dimethylamino)propyl]-1-[4-[(5-fluoro-2-methylbenzoyl)amino]benzoyl]spiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=C(C=C1)F)C(=O)NC2=CC=C(C=C2)C(=O)N3CCC4(CCC(=C4)C(=O)NCCCN(C)C)CC5=CC=CC=C53

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)F)C(=O)NC2=CC=C(C=C2)C(=O)N3CCC4(CCC(=C4)C(=O)NCCCN(C)C)CC5=CC=CC=C53

>  <InChI Std. ID>
InChI=1S/C35H39FN4O3/c1-24-9-12-28(36)21-30(24)33(42)38-29-13-10-25(11-14-29)34(43)40-20-17-35(22-26-7-4-5-8-31(26)40)16-15-27(23-35)32(41)37-18-6-19-39(2)3/h4-5,7-14,21,23H,6,15-20,22H2,1-3H3,(H,37,41)(H,38,42)

>  <InChI Key>
BZWQFQJYEATIKN-UHFFFAOYSA-N

