
 CHEMBL1940419

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.5681    1.7466   -1.2492 C   0  0  0  0  0
    0.3063    1.5570   -2.1357 C   0  0  0  0  0
    0.3203    0.2519   -2.8327 N   0  0  0  0  0
    0.6399   -0.8899   -1.9489 C   0  0  0  0  0
    1.9214   -0.6102   -1.1363 C   0  0  0  0  0
    1.8746    0.6270   -0.3189 N   0  0  0  0  0
    0.8797    0.5802    0.7683 C   0  0  0  0  0
    1.0375   -0.5670    1.7763 C   0  0  0  0  0
    2.4037   -0.5851    2.4552 C   0  0  0  0  0
    2.4292   -1.9373    3.6879 S   0  0  0  0  0
    4.0397   -1.6889    4.4080 C   0  0  0  0  0
    5.2016   -1.6796    3.6272 C   0  0  0  0  0
    6.4509   -1.5100    4.2270 C   0  0  0  0  0
    6.5353   -1.3605    5.6055 C   0  0  0  0  0
    5.3938   -1.3817    6.3979 C   0  0  0  0  0
    4.1444   -1.5513    5.7983 C   0  0  0  0  0
    7.7351   -1.2006    6.1809 F   0  0  0  0  0
   -0.8924    0.0425   -3.5313 C   0  0  0  0  0
   -1.1660    0.8085   -4.6656 C   0  0  0  0  0
   -2.3611    0.6198   -5.3589 C   0  0  0  0  0
   -3.2634   -0.3301   -4.9065 C   0  0  0  0  0
   -2.9235   -1.0564   -3.7818 C   0  0  0  0  0
   -1.7682   -0.8937   -3.1007 N   0  0  0  0  0
    2.4365    1.8797   -1.9083 H   0  0  0  0  0
    1.4813    2.6852   -0.6877 H   0  0  0  0  0
    0.2866    2.3766   -2.8648 H   0  0  0  0  0
   -0.5947    1.6507   -1.5142 H   0  0  0  0  0
   -0.1779   -1.1061   -1.2502 H   0  0  0  0  0
    0.8101   -1.7867   -2.5584 H   0  0  0  0  0
    2.1629   -1.4776   -0.5133 H   0  0  0  0  0
    2.7668   -0.5202   -1.8327 H   0  0  0  0  0
   -0.1429    0.5322    0.3771 H   0  0  0  0  0
    0.9464    1.5216    1.3297 H   0  0  0  0  0
    0.8401   -1.5262    1.2826 H   0  0  0  0  0
    0.2521   -0.4464    2.5344 H   0  0  0  0  0
    2.5896    0.3666    2.9638 H   0  0  0  0  0
    3.1965   -0.7502    1.7205 H   0  0  0  0  0
    5.1484   -1.8192    2.5501 H   0  0  0  0  0
    7.3566   -1.5028    3.6285 H   0  0  0  0  0
    5.4823   -1.2718    7.4738 H   0  0  0  0  0
    3.2539   -1.5757    6.4229 H   0  0  0  0  0
   -0.4419    1.5336   -5.0215 H   0  0  0  0  0
   -2.5763    1.2057   -6.2468 H   0  0  0  0  0
   -4.2033   -0.5047   -5.4165 H   0  0  0  0  0
   -3.5895   -1.8149   -3.3806 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940419

>  <PubChem CID>
57401706

>  <Formula>
C18H22FN3S

>  <Molecular Weight>
331.453000

>  <IUPAC Name>
1-[3-(4-fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCSC2=CC=C(C=C2)F)C3=CC=CC=N3

>  <Isomeric SMILES>
C1CN(CCN1CCCSC2=CC=C(C=C2)F)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C18H22FN3S/c19-16-5-7-17(8-6-16)23-15-3-10-21-11-13-22(14-12-21)18-4-1-2-9-20-18/h1-2,4-9H,3,10-15H2

>  <InChI Key>
IESJRUUOIHDONG-UHFFFAOYSA-N

