
 CHEMBL3355950

 60 63  0  0  0  0  0  0  0  0999 V2000
   -0.2659   -0.5016   -0.5839 C   0  0  0  0  0
    0.5675    0.0550   -1.7281 C   0  0  0  0  0
    1.8888   -0.6556   -1.8472 C   0  0  0  0  0
    3.1139   -0.3563   -1.2450 C   0  0  0  0  0
    4.0396   -1.3715   -1.6690 C   0  0  0  0  0
    3.3502   -2.2522   -2.5112 C   0  0  0  0  0
    2.0529   -1.7946   -2.6079 N   0  0  0  0  0
    1.0068   -2.4516   -3.3653 C   0  0  0  0  0
    3.9710   -3.3756   -3.0888 C   0  0  0  0  0
    5.3163   -3.5948   -2.8126 C   0  0  0  0  0
    6.0336   -2.7466   -1.9892 C   0  0  0  0  0
    5.4042   -1.6394   -1.4099 C   0  0  0  0  0
    5.9292   -4.6559   -3.3554 F   0  0  0  0  0
    3.3474    0.8119   -0.2969 C   0  0  0  0  0
    3.4532    0.3920    1.1745 C   0  0  0  0  0
    4.8577    0.4473    1.7622 C   0  0  0  0  0
    5.4826    1.7420    1.4645 N   0  0  0  0  0
    5.7109    1.8389    0.0162 C   0  0  0  0  0
    4.3999    1.8277   -0.7656 C   0  0  0  0  0
    6.7435    1.9435    2.1976 C   0  0  0  0  0
    6.5326    2.1410    3.7075 C   0  0  0  0  0
    7.8462    2.5363    4.3827 C   0  0  0  0  0
    7.5970    2.7100    6.1825 S   0  0  0  0  0
    9.2312    3.0996    6.7986 C   0  0  0  0  0
   10.3679    3.2714    5.9992 C   0  0  0  0  0
   11.6056    3.5747    6.5766 C   0  0  0  0  0
   11.7087    3.7091    7.9542 C   0  0  0  0  0
   10.5958    3.5457    8.7691 C   0  0  0  0  0
    9.3609    3.2421    8.1897 C   0  0  0  0  0
   12.8949    4.0001    8.5032 F   0  0  0  0  0
   -1.1919    0.0718   -0.4766 H   0  0  0  0  0
    0.2762   -0.4527    0.3667 H   0  0  0  0  0
   -0.5356   -1.5474   -0.7627 H   0  0  0  0  0
    0.7290    1.1272   -1.5688 H   0  0  0  0  0
   -0.0019   -0.0066   -2.6603 H   0  0  0  0  0
    0.4228   -1.7034   -3.9047 H   0  0  0  0  0
    0.3790   -3.0072   -2.6650 H   0  0  0  0  0
    1.4402   -3.1328   -4.1000 H   0  0  0  0  0
    3.4405   -4.0646   -3.7332 H   0  0  0  0  0
    7.0813   -2.9495   -1.7934 H   0  0  0  0  0
    5.9812   -0.9977   -0.7581 H   0  0  0  0  0
    2.4100    1.3828   -0.3358 H   0  0  0  0  0
    3.0287   -0.6069    1.3354 H   0  0  0  0  0
    2.8261    1.0771    1.7638 H   0  0  0  0  0
    4.7497    0.3026    2.8419 H   0  0  0  0  0
    5.4680   -0.3861    1.3973 H   0  0  0  0  0
    6.2199    2.7830   -0.2179 H   0  0  0  0  0
    6.3782    1.0442   -0.3310 H   0  0  0  0  0
    3.9584    2.8294   -0.6577 H   0  0  0  0  0
    4.6123    1.7164   -1.8362 H   0  0  0  0  0
    7.2281    2.8526    1.8177 H   0  0  0  0  0
    7.4382    1.1132    2.0178 H   0  0  0  0  0
    6.1593    1.2157    4.1604 H   0  0  0  0  0
    5.7780    2.9206    3.8733 H   0  0  0  0  0
    8.1990    3.4902    3.9769 H   0  0  0  0  0
    8.6012    1.7659    4.1964 H   0  0  0  0  0
   10.3269    3.1779    4.9194 H   0  0  0  0  0
   12.4875    3.7074    5.9576 H   0  0  0  0  0
   10.6942    3.6558    9.8431 H   0  0  0  0  0
    8.4965    3.1167    8.8389 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5 12  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355950

>  <PubChem CID>
57718829

>  <Formula>
C25H30F2N2S

>  <Molecular Weight>
428.586000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(C2=C(N1C)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1C)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H30F2N2S/c1-3-23-25(22-10-7-20(27)17-24(22)28(23)2)18-11-14-29(15-12-18)13-4-16-30-21-8-5-19(26)6-9-21/h5-10,17-18H,3-4,11-16H2,1-2H3

>  <InChI Key>
CSRQGGQDNMNQEX-UHFFFAOYSA-N

