
 CHEMBL3892685

 86 93  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3892685

>  <PubChem CID>
136996933

>  <Formula>
C38H36ClFN6O2S2

>  <Molecular Weight>
727.314000

>  <IUPAC Name>
1-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

>  <XlogP>
9.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)C4=NC5=C(S4)C=CC=C5Cl)O)C6=CC=CC=C6NC(=O)NC7=NC8=C(S7)C=C(C=C8)F

>  <Isomeric SMILES>
CC(C)(C)CN1CCC2(CC1)CN(C3=C(C=CC(=C23)C4=NC5=C(S4)C=CC=C5Cl)O)C6=CC=CC=C6NC(=O)NC7=NC8=C(S7)C=C(C=C8)F

>  <InChI Std. ID>
InChI=1S/C38H36ClFN6O2S2/c1-37(2,3)20-45-17-15-38(16-18-45)21-46(33-28(47)14-12-23(31(33)38)34-43-32-24(39)7-6-10-29(32)49-34)27-9-5-4-8-25(27)41-35(48)44-36-42-26-13-11-22(40)19-30(26)50-36/h4-14,19,47H,15-18,20-21H2,1-3H3,(H2,41,42,44,48)

>  <InChI Key>
AJCOWEQXGROENI-UHFFFAOYSA-N

