
 CHEMBL3355958

 76 80  0  0  0  0  0  0  0  0999 V2000
    2.5334   -0.6409    1.0174 C   0  0  0  0  0
    2.4724    0.2915   -0.1845 C   0  0  0  0  0
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    2.7663    3.9510    0.3586 C   0  0  0  0  0
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   13.0413    0.2241    0.1355 S   0  0  0  0  0
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    3.5586   -0.7757    1.3747 H   0  0  0  0  0
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    0.5402    4.2473   -1.4927 H   0  0  0  0  0
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    0.3514    1.2402    1.6172 H   0  0  0  0  0
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    6.1046    4.4703    0.7291 H   0  0  0  0  0
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    6.0859    2.0392   -1.6193 H   0  0  0  0  0
    6.9201    0.6003   -1.0765 H   0  0  0  0  0
    8.5263    2.3055   -1.0138 H   0  0  0  0  0
    7.4803    3.4517   -0.2896 H   0  0  0  0  0
    7.5741    1.7880    3.0564 H   0  0  0  0  0
    6.7710    3.0537    2.1985 H   0  0  0  0  0
    6.4175    0.0553    1.8075 H   0  0  0  0  0
    5.2463    1.1606    2.4938 H   0  0  0  0  0
    8.5833    0.0091    0.6053 H   0  0  0  0  0
    9.2006    0.5443    2.1630 H   0  0  0  0  0
   10.8887    2.0062    0.9893 H   0  0  0  0  0
   10.4006    1.2704   -0.5445 H   0  0  0  0  0
   10.9712   -0.9986    0.3625 H   0  0  0  0  0
   11.4618   -0.2521    1.8968 H   0  0  0  0  0
   13.3936   -2.4380   -0.9790 H   0  0  0  0  0
   14.5279   -4.4640   -0.0929 H   0  0  0  0  0
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   14.5014   -0.2892    2.5972 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355958

>  <PubChem CID>
11952525

>  <Formula>
C33H36F2N2O2S

>  <Molecular Weight>
562.720000

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

>  <XlogP>
8.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C33H36F2N2O2S/c1-3-30-32(23-16-19-36(20-17-23)18-5-21-40-28-13-8-25(34)9-14-28)29-15-10-26(35)22-31(29)37(30)27-11-6-24(7-12-27)33(38)39-4-2/h6-15,22-23H,3-5,16-21H2,1-2H3

>  <InChI Key>
JRCSAKBNGXSAGM-UHFFFAOYSA-N

