
 CHEMBL3355954

 72 77  0  0  0  0  0  0  0  0999 V2000
    2.4487   -0.7086    0.9623 C   0  0  0  0  0
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    6.6084    3.0084    2.1849 H   0  0  0  0  0
    6.4118    0.0136    1.7153 H   0  0  0  0  0
    5.1889    1.0413    2.4387 H   0  0  0  0  0
    8.7378    0.1711    0.5082 H   0  0  0  0  0
    9.2267    0.7310    2.1029 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355954

>  <PubChem CID>
118721200

>  <Formula>
C31H32F2N6S

>  <Molecular Weight>
558.696000

>  <IUPAC Name>
2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1-[4-(2H-tetrazol-5-yl)phenyl]indole

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC1=C(C2=C(N1C3=CC=C(C=C3)C4=NNN=N4)C=C(C=C2)F)C5CCN(CC5)CCCSC6=CC=C(C=C6)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1C3=CC=C(C=C3)C4=NNN=N4)C=C(C=C2)F)C5CCN(CC5)CCCSC6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C31H32F2N6S/c1-2-28-30(21-14-17-38(18-15-21)16-3-19-40-26-11-6-23(32)7-12-26)27-13-8-24(33)20-29(27)39(28)25-9-4-22(5-10-25)31-34-36-37-35-31/h4-13,20-21H,2-3,14-19H2,1H3,(H,34,35,36,37)

>  <InChI Key>
QTAMIHYZGWVETD-UHFFFAOYSA-N

