
 CHEMBL432972

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.4290    1.1690   -0.2698 C   0  0  0  0  0
   -1.0904    1.1337    0.0391 C   0  0  0  0  0
   -1.7123   -0.1258   -0.4206 N   0  0  0  0  0
   -0.9793   -1.3223    0.0497 C   0  0  0  0  0
    0.5377   -1.2291   -0.2553 C   0  0  0  0  0
    1.2040    0.0056    0.2362 N   0  0  0  0  0
    1.3266    0.0600    1.7042 C   0  0  0  0  0
    2.2681   -0.9996    2.3028 C   0  0  0  0  0
    2.4119   -0.7862    3.7525 C   0  0  0  0  0
    2.5030   -0.5698    4.9305 C   0  0  0  0  0
    2.5953   -0.2647    6.3222 C   0  0  0  0  0
    3.7777   -0.4572    7.0239 C   0  0  0  0  0
    3.9339   -0.1640    8.3380 N   0  0  0  0  0
    2.8571    0.3463    8.9748 C   0  0  0  0  0
    1.6340    0.5721    8.3621 C   0  0  0  0  0
    1.5034    0.2591    7.0110 C   0  0  0  0  0
   -2.0683   -0.1614   -1.7793 C   0  0  0  0  0
   -2.8847    0.8357   -2.3191 C   0  0  0  0  0
   -3.2477    0.7964   -3.6653 C   0  0  0  0  0
   -2.8059   -0.2525   -4.4537 C   0  0  0  0  0
   -2.0261   -1.2198   -3.8523 C   0  0  0  0  0
   -1.6607   -1.1938   -2.5508 N   0  0  0  0  0
    0.5684    1.2190   -1.3577 H   0  0  0  0  0
    0.8569    2.1001    0.1221 H   0  0  0  0  0
   -1.5673    2.0242   -0.3835 H   0  0  0  0  0
   -1.2460    1.2111    1.1222 H   0  0  0  0  0
   -1.1239   -1.4002    1.1344 H   0  0  0  0  0
   -1.3983   -2.2505   -0.3589 H   0  0  0  0  0
    1.0430   -2.1205    0.1302 H   0  0  0  0  0
    0.6932   -1.2703   -1.3408 H   0  0  0  0  0
    0.3492   -0.0071    2.1972 H   0  0  0  0  0
    1.7337    1.0445    1.9746 H   0  0  0  0  0
    3.2512   -0.9442    1.8212 H   0  0  0  0  0
    1.8753   -2.0078    2.1350 H   0  0  0  0  0
    4.6615   -0.8614    6.5379 H   0  0  0  0  0
    3.0081    0.5788   10.0252 H   0  0  0  0  0
    0.8030    0.9850    8.9227 H   0  0  0  0  0
    0.5575    0.4288    6.5040 H   0  0  0  0  0
   -3.2690    1.6341   -1.6941 H   0  0  0  0  0
   -3.8797    1.5737   -4.0837 H   0  0  0  0  0
   -3.0708   -0.3223   -5.5019 H   0  0  0  0  0
   -1.6613   -2.0744   -4.4144 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  3  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 35  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL432972

>  <PubChem CID>
10637409

>  <Formula>
C18H20N4

>  <Molecular Weight>
292.386000

>  <IUPAC Name>
1-pyridin-2-yl-4-(4-pyridin-3-ylbut-3-ynyl)piperazine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCC#CC2=CN=CC=C2)C3=CC=CC=N3

>  <Isomeric SMILES>
C1CN(CCN1CCC#CC2=CN=CC=C2)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C18H20N4/c1-3-10-20-18(8-1)22-14-12-21(13-15-22)11-4-2-6-17-7-5-9-19-16-17/h1,3,5,7-10,16H,4,11-15H2

>  <InChI Key>
AFKFISMAIMRWCI-UHFFFAOYSA-N

