
 CHEMBL369984

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.6384    1.0695   -0.3508 C   0  0  0  0  0
   -0.9082    0.9143   -0.2988 C   0  0  0  0  0
   -1.3243   -0.4119   -0.8042 N   0  0  0  0  0
   -0.5828   -1.5355   -0.1998 C   0  0  0  0  0
    0.9384   -1.3014   -0.3420 C   0  0  0  0  0
    1.4230   -0.0359    0.2665 N   0  0  0  0  0
    1.2758    0.0035    1.7353 C   0  0  0  0  0
    2.0267   -1.1107    2.4808 C   0  0  0  0  0
    1.9616   -0.9422    4.0037 C   0  0  0  0  0
    0.5749   -1.0590    4.5617 C   0  0  0  0  0
   -0.2733   -0.0075    4.8546 C   0  0  0  0  0
   -1.4494   -0.5176    5.3308 N   0  0  0  0  0
   -1.3866   -1.8899    5.3778 C   0  0  0  0  0
   -0.1277   -2.2616    4.8981 C   0  0  0  0  0
    0.1923   -3.6357    4.8423 C   0  0  0  0  0
   -0.7474   -4.5803    5.2723 C   0  0  0  0  0
   -1.9859   -4.1677    5.7452 C   0  0  0  0  0
   -2.3384   -2.8211    5.8091 C   0  0  0  0  0
   -2.8698   -5.0895    6.1520 F   0  0  0  0  0
   -2.7195   -0.5432   -0.9537 C   0  0  0  0  0
   -3.5779   -1.3019   -0.1250 C   0  0  0  0  0
   -4.9487   -1.4135   -0.4302 C   0  0  0  0  0
   -5.4949   -0.7305   -1.5135 C   0  0  0  0  0
   -4.6746    0.0495   -2.3187 C   0  0  0  0  0
   -3.3076    0.1340   -2.0421 C   0  0  0  0  0
   -5.8336   -2.1736    0.2982 O   0  0  0  0  0
   -5.1524   -3.0769    1.1731 C   0  0  0  0  0
   -4.0515   -2.3464    1.9131 C   0  0  0  0  0
   -3.0517   -1.9115    0.9915 O   0  0  0  0  0
    0.9413    1.1404   -1.4043 H   0  0  0  0  0
    0.9247    2.0276    0.1004 H   0  0  0  0  0
   -1.3418    1.7180   -0.9063 H   0  0  0  0  0
   -1.2676    1.0532    0.7284 H   0  0  0  0  0
   -0.8065   -1.6462    0.8649 H   0  0  0  0  0
   -0.8408   -2.4718   -0.7090 H   0  0  0  0  0
    1.4873   -2.1597    0.0589 H   0  0  0  0  0
    1.1921   -1.2799   -1.4109 H   0  0  0  0  0
    0.2207   -0.0186    2.0232 H   0  0  0  0  0
    1.6745    0.9645    2.0860 H   0  0  0  0  0
    3.0799   -1.1056    2.1736 H   0  0  0  0  0
    1.6169   -2.0927    2.2194 H   0  0  0  0  0
    2.3921    0.0269    4.2862 H   0  0  0  0  0
    2.5971   -1.7054    4.4703 H   0  0  0  0  0
   -0.1398    1.0616    4.7543 H   0  0  0  0  0
   -2.2485    0.0311    5.6165 H   0  0  0  0  0
    1.1616   -3.9614    4.4760 H   0  0  0  0  0
   -0.5131   -5.6398    5.2422 H   0  0  0  0  0
   -3.3098   -2.5231    6.1858 H   0  0  0  0  0
   -6.5547   -0.8181   -1.7340 H   0  0  0  0  0
   -5.0891    0.5770   -3.1732 H   0  0  0  0  0
   -2.6756    0.7186   -2.7080 H   0  0  0  0  0
   -5.8875   -3.4758    1.8788 H   0  0  0  0  0
   -4.7577   -3.9116    0.5801 H   0  0  0  0  0
   -3.5704   -3.0126    2.6355 H   0  0  0  0  0
   -4.4355   -1.4732    2.4545 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL369984

>  <PubChem CID>
11545687

>  <Formula>
C23H26FN3O2

>  <Molecular Weight>
395.478000

>  <IUPAC Name>
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]-6-fluoro-1H-indole

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCC2=CNC3=C2C=CC(=C3)F)C4=C5C(=CC=C4)OCCO5

>  <Isomeric SMILES>
C1CN(CCN1CCCC2=CNC3=C2C=CC(=C3)F)C4=C5C(=CC=C4)OCCO5

>  <InChI Std. ID>
InChI=1S/C23H26FN3O2/c24-18-6-7-19-17(16-25-20(19)15-18)3-2-8-26-9-11-27(12-10-26)21-4-1-5-22-23(21)29-14-13-28-22/h1,4-7,15-16,25H,2-3,8-14H2

>  <InChI Key>
CSPGDCAGTHQSNB-UHFFFAOYSA-N

