
 CHEMBL3355937

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.4116    4.9266   -0.7754 C   0  0  0  0  0
    4.0365    4.0238    0.3898 C   0  0  0  0  0
    3.3143    2.7988   -0.0807 C   0  0  0  0  0
    3.7718    1.5558   -0.5230 C   0  0  0  0  0
    2.5911    0.8031   -0.8903 C   0  0  0  0  0
    1.4794    1.6070   -0.6182 C   0  0  0  0  0
    1.9461    2.7977   -0.1321 N   0  0  0  0  0
    0.1556    1.1995   -0.8358 C   0  0  0  0  0
   -0.0469   -0.0726   -1.3572 C   0  0  0  0  0
    1.0148   -0.9062   -1.6570 C   0  0  0  0  0
    2.3296   -0.4771   -1.4318 C   0  0  0  0  0
   -1.2985   -0.4967   -1.5791 F   0  0  0  0  0
    5.2471    1.1702   -0.5813 C   0  0  0  0  0
    5.6491   -0.0313    0.2818 C   0  0  0  0  0
    5.6941   -1.3707   -0.4516 C   0  0  0  0  0
    6.3301   -1.3431   -1.7742 N   0  0  0  0  0
    5.7903   -0.2735   -2.6196 C   0  0  0  0  0
    5.8377    1.1127   -1.9915 C   0  0  0  0  0
    7.7977   -1.3484   -1.7234 C   0  0  0  0  0
    8.3206   -2.7676   -1.4544 C   0  0  0  0  0
    9.8437   -2.8190   -1.5388 C   0  0  0  0  0
   10.4127   -4.5319   -1.2637 S   0  0  0  0  0
   12.1667   -4.2634   -1.3849 C   0  0  0  0  0
   12.8982   -3.8990   -0.2508 C   0  0  0  0  0
   14.2788   -3.6933   -0.3360 C   0  0  0  0  0
   14.9377   -3.8632   -1.5590 C   0  0  0  0  0
   14.2023   -4.2219   -2.6960 C   0  0  0  0  0
   12.8229   -4.4280   -2.6067 C   0  0  0  0  0
   16.4034   -3.6533   -1.7048 C   0  0  0  0  0
   16.9126   -3.4141   -2.7917 O   0  0  0  0  0
   17.1739   -3.7729   -0.5816 N   0  0  0  0  0
    4.9290    5.8201   -0.4127 H   0  0  0  0  0
    3.5223    5.2510   -1.3273 H   0  0  0  0  0
    5.0738    4.4126   -1.4809 H   0  0  0  0  0
    3.4025    4.5843    1.0878 H   0  0  0  0  0
    4.9350    3.7476    0.9507 H   0  0  0  0  0
    1.3553    3.5731    0.1366 H   0  0  0  0  0
   -0.6882    1.8420   -0.6137 H   0  0  0  0  0
    0.8244   -1.8914   -2.0708 H   0  0  0  0  0
    3.1283   -1.1550   -1.6954 H   0  0  0  0  0
    5.7655    2.0169   -0.1089 H   0  0  0  0  0
    4.9974   -0.1155    1.1605 H   0  0  0  0  0
    6.6566    0.1617    0.6755 H   0  0  0  0  0
    6.1813   -2.1063    0.1987 H   0  0  0  0  0
    4.6814   -1.7623   -0.5583 H   0  0  0  0  0
    6.3191   -0.2516   -3.5810 H   0  0  0  0  0
    4.7605   -0.5181   -2.8915 H   0  0  0  0  0
    6.8900    1.4241   -1.9365 H   0  0  0  0  0
    5.3433    1.8352   -2.6523 H   0  0  0  0  0
    8.1845   -0.6419   -0.9797 H   0  0  0  0  0
    8.2037   -1.0339   -2.6937 H   0  0  0  0  0
    7.8860   -3.4541   -2.1936 H   0  0  0  0  0
    8.0000   -3.1090   -0.4634 H   0  0  0  0  0
   10.2863   -2.1643   -0.7808 H   0  0  0  0  0
   10.1835   -2.4856   -2.5250 H   0  0  0  0  0
   12.3976   -3.7698    0.7064 H   0  0  0  0  0
   14.8147   -3.3798    0.5551 H   0  0  0  0  0
   14.7037   -4.3478   -3.6540 H   0  0  0  0  0
   12.2695   -4.7180   -3.4975 H   0  0  0  0  0
   16.8393   -4.1958    0.2705 H   0  0  0  0  0
   18.1750   -3.7262   -0.7214 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  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 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
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 19 20  1  0  0  0
 19 50  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355937

>  <PubChem CID>
118721188

>  <Formula>
C25H30FN3OS

>  <Molecular Weight>
439.593000

>  <IUPAC Name>
4-[3-[4-(2-ethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]propylsulfanyl]benzamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C25H30FN3OS/c1-2-22-24(21-9-6-19(26)16-23(21)28-22)17-10-13-29(14-11-17)12-3-15-31-20-7-4-18(5-8-20)25(27)30/h4-9,16-17,28H,2-3,10-15H2,1H3,(H2,27,30)

>  <InChI Key>
CRBGNOGVLJKUSQ-UHFFFAOYSA-N

