
 CHEMBL3355933

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.4072    4.9138   -0.6160 C   0  0  0  0  0
    4.0491    3.9912    0.5402 C   0  0  0  0  0
    3.3538    2.7567    0.0538 C   0  0  0  0  0
    3.8360    1.5253   -0.3950 C   0  0  0  0  0
    2.6722    0.7695   -0.8103 C   0  0  0  0  0
    1.5438    1.5442   -0.5218 C   0  0  0  0  0
    1.9861    2.7310   -0.0050 N   0  0  0  0  0
    0.2291    1.1176   -0.7558 C   0  0  0  0  0
    0.0519   -0.1406   -1.3183 C   0  0  0  0  0
    1.1309   -0.9403   -1.6482 C   0  0  0  0  0
    2.4354   -0.4921   -1.4039 C   0  0  0  0  0
   -1.1907   -0.5824   -1.5557 F   0  0  0  0  0
    5.3168    1.1553   -0.4141 C   0  0  0  0  0
    5.6987   -0.0983    0.3804 C   0  0  0  0  0
    5.7434   -1.3931   -0.4295 C   0  0  0  0  0
    6.3761   -1.2967   -1.7509 N   0  0  0  0  0
    5.8918   -0.1494   -2.5254 C   0  0  0  0  0
    5.9679    1.1843   -1.7965 C   0  0  0  0  0
    7.8405   -1.3813   -1.7024 C   0  0  0  0  0
    8.2831   -2.8455   -1.5583 C   0  0  0  0  0
    9.8030   -2.9638   -1.5998 C   0  0  0  0  0
   10.2882   -4.7120   -1.4100 S   0  0  0  0  0
   12.0547   -4.4991   -1.4364 C   0  0  0  0  0
   12.7528   -4.2847   -0.2448 C   0  0  0  0  0
   14.1371   -4.1078   -0.2650 C   0  0  0  0  0
   14.8276   -4.1505   -1.4756 C   0  0  0  0  0
   14.1361   -4.3747   -2.6657 C   0  0  0  0  0
   12.7516   -4.5514   -2.6464 C   0  0  0  0  0
    4.8999    5.8173   -0.2432 H   0  0  0  0  0
    3.5128    5.2206   -1.1696 H   0  0  0  0  0
    5.0852    4.4229   -1.3219 H   0  0  0  0  0
    3.4011    4.5316    1.2415 H   0  0  0  0  0
    4.9525    3.7302    1.1005 H   0  0  0  0  0
    1.3799    3.4898    0.2736 H   0  0  0  0  0
   -0.6276    1.7358   -0.5162 H   0  0  0  0  0
    0.9619   -1.9129   -2.1003 H   0  0  0  0  0
    3.2454   -1.1414   -1.7029 H   0  0  0  0  0
    5.8076    1.9715    0.1353 H   0  0  0  0  0
    5.0360   -0.2285    1.2451 H   0  0  0  0  0
    6.7039    0.0623    0.7947 H   0  0  0  0  0
    6.2312   -2.1618    0.1812 H   0  0  0  0  0
    4.7325   -1.7826   -0.5511 H   0  0  0  0  0
    6.4432   -0.0737   -3.4715 H   0  0  0  0  0
    4.8613   -0.3369   -2.8367 H   0  0  0  0  0
    7.0274    1.4480   -1.6748 H   0  0  0  0  0
    5.5282    1.9729   -2.4184 H   0  0  0  0  0
    8.2571   -0.7635   -0.8980 H   0  0  0  0  0
    8.2701   -1.0056   -2.6402 H   0  0  0  0  0
    7.8432   -3.4349   -2.3740 H   0  0  0  0  0
    7.9112   -3.2651   -0.6168 H   0  0  0  0  0
   10.2490   -2.3759   -0.7904 H   0  0  0  0  0
   10.1883   -2.5872   -2.5535 H   0  0  0  0  0
   12.2247   -4.2558    0.7053 H   0  0  0  0  0
   14.6760   -3.9405    0.6638 H   0  0  0  0  0
   15.9058   -4.0148   -1.4911 H   0  0  0  0  0
   14.6746   -4.4156   -3.6088 H   0  0  0  0  0
   12.2229   -4.7314   -3.5793 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  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 34  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 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 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355933

>  <PubChem CID>
118721184

>  <Formula>
C24H29FN2S

>  <Molecular Weight>
396.568000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C24H29FN2S/c1-2-22-24(21-10-9-19(25)17-23(21)26-22)18-11-14-27(15-12-18)13-6-16-28-20-7-4-3-5-8-20/h3-5,7-10,17-18,26H,2,6,11-16H2,1H3

>  <InChI Key>
JBXDGESFQNPBFT-UHFFFAOYSA-N

