
 CHEMBL3740778

 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3740778

>  <PubChem CID>
127042371

>  <Formula>
C25H29ClF3N7O2S

>  <Molecular Weight>
584.059000

>  <IUPAC Name>
2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-[2-[4-(4-chloro-1H-indol-5-yl)piperazin-1-yl]ethyl]amino]acetonitrile;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C1CC2=C(CC1N(CCN3CCN(CC3)C4=C(C5=C(C=C4)NC=C5)Cl)CC#N)SC(=N2)N.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
C1CC2=C(C[C@H]1N(CCN3CCN(CC3)C4=C(C5=C(C=C4)NC=C5)Cl)CC#N)SC(=N2)N.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C23H28ClN7S.C2HF3O2/c24-22-17-5-7-27-18(17)3-4-20(22)31-13-10-29(11-14-31)9-12-30(8-6-25)16-1-2-19-21(15-16)32-23(26)28-19;3-2(4,5)1(6)7/h3-5,7,16,27H,1-2,8-15H2,(H2,26,28);(H,6,7)/t16-;/m0./s1

>  <InChI Key>
DBPJWAZLNMDUCJ-NTISSMGPSA-N

