
 CHEMBL540829

 54 56  0  0  0  0  0  0  0  0999 V2000
    1.3440    1.4130   -0.8416 C   0  0  0  0  0
   -0.1817    1.5845   -0.7246 C   0  0  0  0  0
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    1.2390   -0.9390   -0.8538 C   0  0  0  0  0
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    1.6847    0.2010    1.3543 C   0  0  0  0  0
    2.1742   -1.0893    1.8938 C   0  0  0  0  0
    2.5945   -2.0955    2.3089 N   0  0  0  0  0
    2.4382    1.3568    2.0522 C   0  0  0  0  0
    1.7485    2.2820    2.8706 C   0  0  0  0  0
    2.4456    3.2690    3.5204 N   0  0  0  0  0
    3.7942    3.3883    3.4115 C   0  0  0  0  0
    4.5055    2.5035    2.6093 C   0  0  0  0  0
    3.8286    1.4884    1.9238 C   0  0  0  0  0
   -2.3204    0.4045   -0.9484 C   0  0  0  0  0
   -2.8648    1.4982   -1.0313 O   0  0  0  0  0
   -3.1838   -0.8591   -0.9207 C   0  0  0  0  0
   -4.6138   -0.5922   -1.0339 N   0  0  0  0  0
   -5.5973   -1.6404   -1.0173 C   0  0  0  0  0
   -5.3496   -2.8400   -0.3112 C   0  0  0  0  0
   -6.3038   -3.8576   -0.2673 C   0  0  0  0  0
   -7.5195   -3.7139   -0.9257 C   0  0  0  0  0
   -7.7982   -2.5484   -1.6466 C   0  0  0  0  0
   -9.0220   -2.4293   -2.3241 C   0  0  0  0  0
   -9.3024   -1.2902   -3.0753 C   0  0  0  0  0
   -8.3678   -0.2610   -3.1596 C   0  0  0  0  0
   -7.1494   -0.3528   -2.4814 C   0  0  0  0  0
   -6.8418   -1.4956   -1.7043 C   0  0  0  0  0
    3.5912    1.1095   -4.2526 Cl  0  0  0  0  0
    1.5624    1.3015   -1.9299 H   0  0  0  0  0
    1.9138    2.3239   -0.5729 H   0  0  0  0  0
   -0.4844    2.3326   -1.4900 H   0  0  0  0  0
   -0.4380    2.0093    0.2720 H   0  0  0  0  0
   -0.5851   -1.4131    0.2269 H   0  0  0  0  0
   -0.6377   -1.6620   -1.5552 H   0  0  0  0  0
    1.6809   -1.9096   -0.5504 H   0  0  0  0  0
    1.4957   -0.8563   -1.9357 H   0  0  0  0  0
    0.6051    0.2458    1.6229 H   0  0  0  0  0
    0.6824    2.2368    3.0083 H   0  0  0  0  0
    4.3146    4.1773    3.9450 H   0  0  0  0  0
    5.5818    2.5960    2.5210 H   0  0  0  0  0
    4.4009    0.8163    1.3049 H   0  0  0  0  0
   -2.9656   -1.3815    0.0309 H   0  0  0  0  0
   -2.9014   -1.5074   -1.7770 H   0  0  0  0  0
   -4.9209    0.3729   -1.1981 H   0  0  0  0  0
   -4.4284   -2.9915    0.2310 H   0  0  0  0  0
   -6.1002   -4.7667    0.2849 H   0  0  0  0  0
   -8.2438   -4.5196   -0.8827 H   0  0  0  0  0
   -9.7563   -3.2251   -2.2790 H   0  0  0  0  0
  -10.2444   -1.2095   -3.6023 H   0  0  0  0  0
   -8.5861    0.6135   -3.7591 H   0  0  0  0  0
   -6.4600    0.4674   -2.5949 H   0  0  0  0  0
    3.3560    0.1275   -3.3195 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  3  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
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 14 15  2  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 49  1  0  0  0
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 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540829

>  <PubChem CID>
45265091

>  <Formula>
C23H24ClN5O

>  <Molecular Weight>
421.929000

>  <IUPAC Name>
2-[4-[2-(naphthalen-1-ylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CNC3=CC=CC4=CC=CC=C43.Cl

>  <Isomeric SMILES>
C1CN(CCN1C(C#N)C2=CN=CC=C2)C(=O)CNC3=CC=CC4=CC=CC=C43.Cl

>  <InChI Std. ID>
InChI=1S/C23H23N5O.ClH/c24-15-22(19-7-4-10-25-16-19)27-11-13-28(14-12-27)23(29)17-26-21-9-3-6-18-5-1-2-8-20(18)21;/h1-10,16,22,26H,11-14,17H2;1H

>  <InChI Key>
CRHZKNGPOYRFBG-UHFFFAOYSA-N

