
 CHEMBL3717270

 60 63  0  0  0  0  0  0  0  0999 V2000
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    8.2990    0.6023    1.0587 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3717270

>  <PubChem CID>
127024282

>  <Formula>
C25H22ClF3N6O3

>  <Molecular Weight>
546.935000

>  <IUPAC Name>
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=CC(=C3)C#N)N=C2N4CCN(CC4)C(=O)C5=CC=C(C=C5)Cl.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=CC(=C3)C#N)N=C2N4CCN(CC4)C(=O)C5=CC=C(C=C5)Cl.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C23H21ClN6O.C2HF3O2/c24-17-4-2-16(3-5-17)23(31)30-11-9-29(10-12-30)22-21(26-18-6-7-18)27-20-13-15(14-25)1-8-19(20)28-22;3-2(4,5)1(6)7/h1-5,8,13,18H,6-7,9-12H2,(H,26,27);(H,6,7)

>  <InChI Key>
CNMJNLNQPINAKS-UHFFFAOYSA-N

