
 CHEMBL611793

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.4791   -0.1352    2.6935 C   0  0  0  0  0
    2.5178   -0.1597    2.0882 C   0  0  0  0  0
    3.7434   -0.1672    1.3514 C   0  0  0  0  0
    4.8104    0.6325    1.7550 C   0  0  0  0  0
    5.9897    0.6718    0.9974 C   0  0  0  0  0
    6.1356   -0.0911   -0.1696 C   0  0  0  0  0
    5.0566   -0.9122   -0.5381 C   0  0  0  0  0
    3.8711   -0.9495    0.2071 C   0  0  0  0  0
    7.2645   -0.0333   -0.9943 N   0  0  0  0  0
    8.0347   -1.2920   -1.0809 C   0  0  0  0  0
    9.0537   -1.2197   -2.2449 C   0  0  0  0  0
    9.9570   -0.0414   -2.2424 N   0  0  0  0  0
    9.1170    1.1767   -2.1243 C   0  0  0  0  0
    8.1051    1.1757   -0.9500 C   0  0  0  0  0
   10.9692   -0.0803   -1.1769 C   0  0  0  0  0
   11.9133   -1.2209   -1.3613 C   0  0  0  0  0
   12.7644   -1.5094   -2.4113 C   0  0  0  0  0
   13.0611   -0.8973   -3.6650 C   0  0  0  0  0
   13.9668   -1.4635   -4.4858 C   0  0  0  0  0
   14.6546   -2.6922   -4.1275 C   0  0  0  0  0
   14.3729   -3.2703   -2.9489 C   0  0  0  0  0
   13.4372   -2.6919   -2.0891 N   0  0  0  0  0
   13.0539   -3.1526   -0.8707 N   0  0  0  0  0
   12.1519   -2.2695   -0.4460 C   0  0  0  0  0
    0.5537   -0.0993    3.2188 H   0  0  0  0  0
    4.7311    1.2433    2.6508 H   0  0  0  0  0
    6.7928    1.3118    1.3488 H   0  0  0  0  0
    5.1148   -1.4998   -1.4516 H   0  0  0  0  0
    3.0481   -1.5746   -0.1298 H   0  0  0  0  0
    7.3792   -2.1512   -1.2642 H   0  0  0  0  0
    8.5566   -1.4738   -0.1330 H   0  0  0  0  0
    9.6247   -2.1539   -2.2875 H   0  0  0  0  0
    8.4900   -1.1916   -3.1876 H   0  0  0  0  0
    9.7530    2.0680   -2.0568 H   0  0  0  0  0
    8.5574    1.2862   -3.0630 H   0  0  0  0  0
    8.6459    1.2355    0.0020 H   0  0  0  0  0
    7.4787    2.0716   -1.0425 H   0  0  0  0  0
   10.5172   -0.1269   -0.1795 H   0  0  0  0  0
   11.5647    0.8420   -1.2092 H   0  0  0  0  0
   12.5441    0.0144   -3.9487 H   0  0  0  0  0
   14.2010   -1.0144   -5.4465 H   0  0  0  0  0
   15.3751   -3.1175   -4.8171 H   0  0  0  0  0
   14.8336   -4.1850   -2.6021 H   0  0  0  0  0
   11.6948   -2.4249    0.5231 H   0  0  0  0  0
  1  2  3  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8 29  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 22  1  0  0  0
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 18 19  2  0  0  0
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 19 20  1  0  0  0
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 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL611793

>  <PubChem CID>
44270470

>  <Formula>
C20H20N4

>  <Molecular Weight>
316.408000

>  <IUPAC Name>
3-[[4-(4-ethynylphenyl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C#CC1=CC=C(C=C1)N2CCN(CC2)CC3=C4C=CC=CN4N=C3

>  <Isomeric SMILES>
C#CC1=CC=C(C=C1)N2CCN(CC2)CC3=C4C=CC=CN4N=C3

>  <InChI Std. ID>
InChI=1S/C20H20N4/c1-2-17-6-8-19(9-7-17)23-13-11-22(12-14-23)16-18-15-21-24-10-4-3-5-20(18)24/h1,3-10,15H,11-14,16H2

>  <InChI Key>
ALNGSPYXMWULHG-UHFFFAOYSA-N

