
 CHEMBL1940405

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.2762    2.2733    0.3135 C   0  0  0  0  0
    0.1517    1.8193   -0.6228 C   0  0  0  0  0
    0.4307    0.5151   -1.2466 N   0  0  0  0  0
    0.7838   -0.5096   -0.2441 C   0  0  0  0  0
    1.8886   -0.0597    0.7170 C   0  0  0  0  0
    1.5138    1.2494    1.4406 C   0  0  0  0  0
    0.3605    1.1398    2.4495 C   0  0  0  0  0
   -0.4297    2.2560    2.7780 C   0  0  0  0  0
   -1.5107    2.1552    3.6598 C   0  0  0  0  0
   -1.8024    0.9352    4.2583 C   0  0  0  0  0
   -1.0075   -0.1718    3.9986 C   0  0  0  0  0
    0.0727   -0.0675    3.1133 C   0  0  0  0  0
   -3.1437    0.8015    5.3260 Cl  0  0  0  0  0
   -0.7226    0.0251   -2.0324 C   0  0  0  0  0
   -1.2236    0.9569   -3.1435 C   0  0  0  0  0
   -0.1462    1.2704   -4.1789 C   0  0  0  0  0
   -0.7741    2.4091   -5.4705 S   0  0  0  0  0
   -1.0326    3.8840   -4.4992 C   0  0  0  0  0
    0.0195    4.4928   -3.8040 C   0  0  0  0  0
   -0.2179    5.6231   -3.0193 C   0  0  0  0  0
   -1.5028    6.1465   -2.9425 C   0  0  0  0  0
   -2.5541    5.5675   -3.6435 C   0  0  0  0  0
   -2.3175    4.4366   -4.4280 C   0  0  0  0  0
   -1.7310    7.2246   -2.1816 F   0  0  0  0  0
    2.2012    2.3862   -0.2702 H   0  0  0  0  0
    1.0622    3.2740    0.7013 H   0  0  0  0  0
    0.0637    2.5857   -1.3994 H   0  0  0  0  0
   -0.8028    1.7968   -0.0839 H   0  0  0  0  0
   -0.1016   -0.8062    0.3317 H   0  0  0  0  0
    1.1376   -1.4082   -0.7651 H   0  0  0  0  0
    2.1259   -0.8635    1.4213 H   0  0  0  0  0
    2.8115    0.1012    0.1421 H   0  0  0  0  0
    2.3878    1.5766    2.0204 H   0  0  0  0  0
   -0.2324    3.2347    2.3465 H   0  0  0  0  0
   -2.1182    3.0312    3.8702 H   0  0  0  0  0
   -1.2185   -1.1257    4.4771 H   0  0  0  0  0
    0.6706   -0.9590    2.9513 H   0  0  0  0  0
   -1.5693   -0.1818   -1.3634 H   0  0  0  0  0
   -0.4496   -0.9308   -2.4979 H   0  0  0  0  0
   -1.6257    1.8706   -2.6925 H   0  0  0  0  0
   -2.0718    0.4658   -3.6382 H   0  0  0  0  0
    0.1582    0.3459   -4.6814 H   0  0  0  0  0
    0.7505    1.6985   -3.7225 H   0  0  0  0  0
    1.0280    4.0920   -3.8643 H   0  0  0  0  0
    0.5900    6.0959   -2.4703 H   0  0  0  0  0
   -3.5486    5.9959   -3.5740 H   0  0  0  0  0
   -3.1436    3.9830   -4.9709 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940405

>  <PubChem CID>
57394810

>  <Formula>
C20H23ClFNS

>  <Molecular Weight>
363.919000

>  <IUPAC Name>
4-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfanylpropyl]piperidine

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1C2=CC=C(C=C2)Cl)CCCSC3=CC=C(C=C3)F

>  <Isomeric SMILES>
C1CN(CCC1C2=CC=C(C=C2)Cl)CCCSC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C20H23ClFNS/c21-18-4-2-16(3-5-18)17-10-13-23(14-11-17)12-1-15-24-20-8-6-19(22)7-9-20/h2-9,17H,1,10-15H2

>  <InChI Key>
CXHLKGHIDPMPHM-UHFFFAOYSA-N

