
 CHEMBL3355963

 75 79  0  0  0  0  0  0  0  0999 V2000
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    5.0478    1.1931    2.4737 H   0  0  0  0  0
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    9.1023    0.6309    2.1150 H   0  0  0  0  0
   10.6839    2.1707    0.9630 H   0  0  0  0  0
   10.2191    1.4816   -0.5966 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355963

>  <PubChem CID>
118721203

>  <Formula>
C32H35F2N3O2S

>  <Molecular Weight>
563.708000

>  <IUPAC Name>
ethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]pyridine-4-carboxylate

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(C2=C(N1C3=NC=CC(=C3)C(=O)OCC)C=C(C=C2)F)C4CCN(CC4)CCCSC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1C3=NC=CC(=C3)C(=O)OCC)C=C(C=C2)F)C4CCN(CC4)CCCSC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C32H35F2N3O2S/c1-3-28-31(22-13-17-36(18-14-22)16-5-19-40-26-9-6-24(33)7-10-26)27-11-8-25(34)21-29(27)37(28)30-20-23(12-15-35-30)32(38)39-4-2/h6-12,15,20-22H,3-5,13-14,16-19H2,1-2H3

>  <InChI Key>
VJUTWTGDFJIQRL-UHFFFAOYSA-N

