
 CHEMBL314344

 55 59  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL314344

>  <PubChem CID>
10673699

>  <Formula>
C27H18ClF4N3O2

>  <Molecular Weight>
527.904000

>  <IUPAC Name>
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-fluoro-3-(trifluoromethyl)benzamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=C(C=C(C=C4)NC(=O)C5=C(C(=CC=C5)C(F)(F)F)F)Cl

>  <Isomeric SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=C(C=C(C=C4)NC(=O)C5=C(C(=CC=C5)C(F)(F)F)F)Cl

>  <InChI Std. ID>
InChI=1S/C27H18ClF4N3O2/c28-22-13-17(33-25(36)20-7-3-8-21(24(20)29)27(30,31)32)10-11-19(22)26(37)35-15-18-6-4-12-34(18)14-16-5-1-2-9-23(16)35/h1-13H,14-15H2,(H,33,36)

>  <InChI Key>
BSSDOMCYBIQOPS-UHFFFAOYSA-N

