
 CHEMBL3355934

 60 63  0  0  0  0  0  0  0  0999 V2000
    4.3850    4.9400   -0.5985 C   0  0  0  0  0
    4.0518    3.9984    0.5496 C   0  0  0  0  0
    3.3524    2.7688    0.0573 C   0  0  0  0  0
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    2.6638    0.7870   -0.8132 C   0  0  0  0  0
    1.5380    1.5637   -0.5194 C   0  0  0  0  0
    1.9849    2.7487   -0.0017 N   0  0  0  0  0
    0.2220    1.1412   -0.7513 C   0  0  0  0  0
    0.0398   -0.1157   -1.3153 C   0  0  0  0  0
    1.1153   -0.9168   -1.6509 C   0  0  0  0  0
    2.4219   -0.4722   -1.4104 C   0  0  0  0  0
   -1.2042   -0.5547   -1.5489 F   0  0  0  0  0
    5.3087    1.1609   -0.4165 C   0  0  0  0  0
    5.6837   -0.0990    0.3713 C   0  0  0  0  0
    5.7310   -1.3880   -0.4472 C   0  0  0  0  0
    6.3728   -1.2836   -1.7634 N   0  0  0  0  0
    5.8894   -0.1332   -2.5338 C   0  0  0  0  0
    5.9620    1.1972   -1.7979 C   0  0  0  0  0
    7.8374   -1.3654   -1.7069 C   0  0  0  0  0
    8.2815   -2.8271   -1.5426 C   0  0  0  0  0
    9.8013   -2.9489   -1.5715 C   0  0  0  0  0
   10.2745   -4.6962   -1.3399 S   0  0  0  0  0
   12.0404   -4.4899   -1.2905 C   0  0  0  0  0
   12.6815   -4.2162   -0.0808 C   0  0  0  0  0
   14.0673   -4.0463   -0.0433 C   0  0  0  0  0
   14.8279   -4.1600   -1.2133 C   0  0  0  0  0
   14.1801   -4.4360   -2.4228 C   0  0  0  0  0
   12.7939   -4.6063   -2.4598 C   0  0  0  0  0
   16.3126   -3.9518   -1.1660 C   0  0  0  0  0
    4.8884    5.8358   -0.2218 H   0  0  0  0  0
    3.4783    5.2581   -1.1253 H   0  0  0  0  0
    5.0450    4.4599   -1.3286 H   0  0  0  0  0
    3.4146    4.5247    1.2712 H   0  0  0  0  0
    4.9666    3.7337    1.0892 H   0  0  0  0  0
    1.3812    3.5090    0.2794 H   0  0  0  0  0
   -0.6325    1.7614   -0.5077 H   0  0  0  0  0
    0.9426   -1.8880   -2.1040 H   0  0  0  0  0
    3.2308   -1.1207   -1.7147 H   0  0  0  0  0
    5.8024    1.9711    0.1386 H   0  0  0  0  0
    5.0155   -0.2342    1.2309 H   0  0  0  0  0
    6.6865    0.0567    0.7930 H   0  0  0  0  0
    6.2116   -2.1620    0.1622 H   0  0  0  0  0
    4.7206   -1.7746   -0.5792 H   0  0  0  0  0
    6.4432   -0.0523   -3.4781 H   0  0  0  0  0
    4.8595   -0.3206   -2.8476 H   0  0  0  0  0
    7.0212    1.4619   -1.6731 H   0  0  0  0  0
    5.5223    1.9885   -2.4171 H   0  0  0  0  0
    8.2490   -0.7373   -0.9079 H   0  0  0  0  0
    8.2702   -1.0005   -2.6474 H   0  0  0  0  0
    7.8463   -3.4271   -2.3533 H   0  0  0  0  0
    7.9045   -3.2349   -0.5978 H   0  0  0  0  0
   10.2427   -2.3446   -0.7719 H   0  0  0  0  0
   10.1957   -2.5957   -2.5302 H   0  0  0  0  0
   12.1093   -4.1337    0.8400 H   0  0  0  0  0
   14.5505   -3.8279    0.9063 H   0  0  0  0  0
   14.7487   -4.5248   -3.3457 H   0  0  0  0  0
   12.3094   -4.8298   -3.4072 H   0  0  0  0  0
   16.7929   -4.2889   -2.0904 H   0  0  0  0  0
   16.7514   -4.5217   -0.3404 H   0  0  0  0  0
   16.5368   -2.8893   -1.0285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
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 19 20  1  0  0  0
 19 48  1  0  0  0
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 20 21  1  0  0  0
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 22 23  1  0  0  0
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 23 28  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
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 29 58  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355934

>  <PubChem CID>
118721185

>  <Formula>
C25H31FN2S

>  <Molecular Weight>
410.595000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)C

>  <Isomeric SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)C

>  <InChI Std. ID>
InChI=1S/C25H31FN2S/c1-3-23-25(22-10-7-20(26)17-24(22)27-23)19-11-14-28(15-12-19)13-4-16-29-21-8-5-18(2)6-9-21/h5-10,17,19,27H,3-4,11-16H2,1-2H3

>  <InChI Key>
PEHVIDOBHKJWSJ-UHFFFAOYSA-N

