
 CHEMBL3764080

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9935    1.5081   -0.4052 C   0  0  0  0  0
   -0.5128    1.5049   -0.0449 C   0  0  0  0  0
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   -0.4730   -0.9484   -0.1985 C   0  0  0  0  0
    1.0249   -0.8585   -0.5674 C   0  0  0  0  0
    1.7300    0.2976    0.0305 N   0  0  0  0  0
    1.7856    0.2330    1.5098 C   0  0  0  0  0
    2.6268   -0.9279    2.0737 C   0  0  0  0  0
    2.7438   -0.8567    3.5240 N   0  0  0  0  0
    1.7691   -1.3637    4.3531 C   0  0  0  0  0
    0.7620   -1.9322    3.9459 O   0  0  0  0  0
    1.9957   -1.2310    5.8187 C   0  0  0  0  0
    2.7438   -0.1891    6.3649 C   0  0  0  0  0
    2.8915   -0.1509    7.7406 C   0  0  0  0  0
    2.3489   -1.0590    8.5804 N   0  0  0  0  0
    1.6137   -2.0454    8.0260 C   0  0  0  0  0
    1.4080   -2.1732    6.6650 C   0  0  0  0  0
   -2.6164    0.2328    0.0566 C   0  0  0  0  0
   -2.7652    0.0551    1.5591 C   0  0  0  0  0
   -2.8082   -1.2363    2.1150 C   0  0  0  0  0
   -2.7809   -1.3587    3.4870 C   0  0  0  0  0
   -2.7451   -0.2608    4.3124 C   0  0  0  0  0
   -2.7669    1.0220    3.8123 C   0  0  0  0  0
   -2.7828    1.1772    2.4219 C   0  0  0  0  0
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   -2.5934   -2.0388    5.5227 C   0  0  0  0  0
   -2.7580   -2.5302    4.1770 O   0  0  0  0  0
    1.0986    1.6053   -1.4942 H   0  0  0  0  0
    1.4680    2.4036    0.0149 H   0  0  0  0  0
   -0.9803    2.3719   -0.5278 H   0  0  0  0  0
   -0.5865    1.6699    1.0335 H   0  0  0  0  0
   -0.5221   -1.2429    0.8533 H   0  0  0  0  0
   -0.9207   -1.7645   -0.7791 H   0  0  0  0  0
    1.5276   -1.7950   -0.3024 H   0  0  0  0  0
    1.1161   -0.7898   -1.6601 H   0  0  0  0  0
    0.7891    0.1960    1.9638 H   0  0  0  0  0
    2.2412    1.1646    1.8719 H   0  0  0  0  0
    3.6430   -0.8946    1.6678 H   0  0  0  0  0
    2.1835   -1.8952    1.8167 H   0  0  0  0  0
    3.6068   -0.4963    3.9052 H   0  0  0  0  0
    3.1820    0.5939    5.7608 H   0  0  0  0  0
    3.4620    0.6378    8.2229 H   0  0  0  0  0
    1.1813   -2.7525    8.7277 H   0  0  0  0  0
    0.8099   -2.9882    6.2714 H   0  0  0  0  0
   -3.1488   -0.5833   -0.4499 H   0  0  0  0  0
   -3.1534    1.1404   -0.2499 H   0  0  0  0  0
   -2.8011   -2.1233    1.4909 H   0  0  0  0  0
   -2.7445    1.8788    4.4748 H   0  0  0  0  0
   -2.7689    2.1821    2.0049 H   0  0  0  0  0
   -1.6169   -2.3627    5.8991 H   0  0  0  0  0
   -3.3732   -2.4811    6.1525 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3764080

>  <PubChem CID>
127041966

>  <Formula>
C20H24N4O3

>  <Molecular Weight>
368.437000

>  <IUPAC Name>
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCNC(=O)C2=CC=NC=C2)CC3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
C1CN(CCN1CCNC(=O)C2=CC=NC=C2)CC3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C20H24N4O3/c25-20(17-3-5-21-6-4-17)22-7-8-23-9-11-24(12-10-23)14-16-1-2-18-19(13-16)27-15-26-18/h1-6,13H,7-12,14-15H2,(H,22,25)

>  <InChI Key>
AFEFYNVGNSQAFG-UHFFFAOYSA-N

