
 CHEMBL554463

 54 55  0  0  0  0  0  0  0  0999 V2000
    2.8031    6.6892   -0.8273 C   0  0  0  0  0
    3.9557    5.6754   -0.7782 C   0  0  0  0  0
    3.7508    4.5864   -1.8148 C   0  0  0  0  0
    3.6648    3.2474   -1.3995 C   0  0  0  0  0
    3.4636    2.2301   -2.3341 C   0  0  0  0  0
    3.3370    2.5397   -3.6903 C   0  0  0  0  0
    3.4226    3.8683   -4.1158 C   0  0  0  0  0
    3.6356    4.8902   -3.1856 C   0  0  0  0  0
    5.2617    6.3640   -0.9144 N   0  0  0  0  0
    6.4658    5.5004   -0.8618 C   0  0  0  0  0
    6.6612    4.7166    0.4389 C   0  0  0  0  0
    5.8567    4.8714    1.3502 O   0  0  0  0  0
    7.6813    3.8002    0.5947 N   0  0  0  0  0
    7.6946    2.9262    1.7686 C   0  0  0  0  0
    8.8087    1.8583    1.6594 C   0  0  0  0  0
   10.1308    2.4825    1.4237 N   0  0  0  0  0
   10.1100    3.5977    0.4452 C   0  0  0  0  0
    8.7808    3.6689   -0.3606 C   0  0  0  0  0
   11.1866    1.4592    1.1856 C   0  0  0  0  0
   11.0119    0.7889   -0.1299 C   0  0  0  0  0
   10.8760    0.2629   -1.1439 N   0  0  0  0  0
   12.5883    2.0584    1.3534 C   0  0  0  0  0
   13.5319    2.0812    0.3093 C   0  0  0  0  0
   14.7618    2.6173    0.5120 N   0  0  0  0  0
   15.1322    3.1311    1.7104 C   0  0  0  0  0
   14.2335    3.1277    2.7786 C   0  0  0  0  0
   12.9546    2.5894    2.5995 C   0  0  0  0  0
   -1.1690   -1.4836   -2.4021 Cl  0  0  0  0  0
    2.7045    7.1703   -1.8240 H   0  0  0  0  0
    1.8464    6.1766   -0.5876 H   0  0  0  0  0
    2.9737    7.4859   -0.0742 H   0  0  0  0  0
    3.8913    5.2324    0.2314 H   0  0  0  0  0
    3.7590    2.9942   -0.3509 H   0  0  0  0  0
    3.4034    1.2015   -2.0038 H   0  0  0  0  0
    3.1731    1.7501   -4.4115 H   0  0  0  0  0
    3.3222    4.1071   -5.1668 H   0  0  0  0  0
    3.6975    5.9135   -3.5327 H   0  0  0  0  0
    5.2781    6.8748   -1.8288 H   0  0  0  0  0
    6.4238    4.7709   -1.7027 H   0  0  0  0  0
    7.3512    6.1504   -1.0106 H   0  0  0  0  0
    7.8491    3.5478    2.6787 H   0  0  0  0  0
    6.7214    2.3924    1.8549 H   0  0  0  0  0
    8.8160    1.2425    2.5839 H   0  0  0  0  0
    8.5487    1.1829    0.8123 H   0  0  0  0  0
   10.2312    4.5454    1.0154 H   0  0  0  0  0
   10.9615    3.5479   -0.2594 H   0  0  0  0  0
    8.6705    2.7316   -0.9445 H   0  0  0  0  0
    8.8331    4.5099   -1.0796 H   0  0  0  0  0
   11.0980    0.6483    1.9575 H   0  0  0  0  0
   13.2967    1.6859   -0.6667 H   0  0  0  0  0
   16.1243    3.5407    1.8330 H   0  0  0  0  0
   14.5337    3.5329    3.7358 H   0  0  0  0  0
   12.2520    2.5852    3.4283 H   0  0  0  0  0
   -0.2304   -2.2484   -3.0551 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  3  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
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 27 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL554463

>  <PubChem CID>
45262015

>  <Formula>
C21H26ClN5O

>  <Molecular Weight>
399.923000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NCC(=O)N2CCN(CC2)C(C#N)C3=CN=CC=C3.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC=C1)NCC(=O)N2CCN(CC2)C(C#N)C3=CN=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C21H25N5O.ClH/c1-17(18-6-3-2-4-7-18)24-16-21(27)26-12-10-25(11-13-26)20(14-22)19-8-5-9-23-15-19;/h2-9,15,17,20,24H,10-13,16H2,1H3;1H

>  <InChI Key>
GRPBQCXWXZCPQH-UHFFFAOYSA-N

