
 CHEMBL3355946

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.4043    4.9333   -0.6029 C   0  0  0  0  0
    4.0832    3.9934    0.5499 C   0  0  0  0  0
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    5.7167   -0.1108    0.3710 C   0  0  0  0  0
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    5.9094   -0.1355   -2.5344 C   0  0  0  0  0
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   10.3225   -4.6763   -1.3327 S   0  0  0  0  0
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   16.1659   -3.9237   -1.0518 F   0  0  0  0  0
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    3.4922    5.2489   -1.1219 H   0  0  0  0  0
    5.0586    4.4532   -1.3382 H   0  0  0  0  0
    3.4504    4.5194    1.2756 H   0  0  0  0  0
    5.0034    3.7332    1.0825 H   0  0  0  0  0
    1.4095    3.4909    0.3034 H   0  0  0  0  0
   -0.5994    1.7291   -0.4266 H   0  0  0  0  0
    0.9990   -1.9269   -2.0387 H   0  0  0  0  0
    3.2581   -1.1290   -1.6978 H   0  0  0  0  0
   -1.1923   -1.4853   -1.7712 H   0  0  0  0  0
    5.8354    1.9603    0.1457 H   0  0  0  0  0
    5.0506   -0.2494    1.2317 H   0  0  0  0  0
    6.7205    0.0431    0.7910 H   0  0  0  0  0
    6.2464   -2.1722    0.1533 H   0  0  0  0  0
    4.7523   -1.7861   -0.5802 H   0  0  0  0  0
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   14.8606   -4.4921   -3.2245 H   0  0  0  0  0
   12.4008   -4.8188   -3.3567 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
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  7 35  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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 28 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355946

>  <PubChem CID>
118721196

>  <Formula>
C24H29FN2OS

>  <Molecular Weight>
412.567000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C24H29FN2OS/c1-2-22-24(21-9-6-19(28)16-23(21)26-22)17-10-13-27(14-11-17)12-3-15-29-20-7-4-18(25)5-8-20/h4-9,16-17,26,28H,2-3,10-15H2,1H3

>  <InChI Key>
RUBACXIFRPVRKI-UHFFFAOYSA-N

