KGL

Summary

Name:	(1^4Z,5^2E)-6^3-(trifluoromethyl)-5^1,5^6-dihydro-1^1H-8-aza-2(3,6)-quinolina-5(1,3)-pyridazina-1(4,1)-pyrazola-6(1,4)-benzenacyclododecaphane-5^6,7-dione
Formula:	C30 H25 F3 N6 O2
Formal charge:	0
Formula weight:	558.554 Da
Component type:	non-polymer
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H25F3N6O2/c31-30(32,33)25-15-20-4-5-24(25)29(41)34-10-1-2-11-38-18-23(17-36-38)22-14-21-13-19(3-6-26(21)35-16-22)9-12-39-28(40)8-7-27(20)37-39/h3-8,13-18H,1-2,9-12H2,(H,34,41)
InChIKey	InChI	1.06	PQNIGFMNUHDZKX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[N@@]6N=C2C=CC6=O)cc5c4
SMILES	CACTVS	3.385	FC(F)(F)c1cc2ccc1C(=O)NCCCCn3cc(cn3)c4cnc5ccc(CC[N]6N=C2C=CC6=O)cc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c3cc1CCN4C(=O)C=CC(=N4)c5ccc(c(c5)C(F)(F)F)C(=O)NCCCCn6cc(cn6)-c(c3)cn2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c3cc1CCN4C(=O)C=CC(=N4)c5ccc(c(c5)C(F)(F)F)C(=O)NCCCCn6cc(cn6)-c(c3)cn2