
 CHEMBL555567

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.0073    1.5998    0.0962 C   0  0  0  0  0
   -0.4867    1.6230    0.4609 C   0  0  0  0  0
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    1.7685    0.1245    1.9517 C   0  0  0  0  0
    2.6793    1.1894    2.6368 C   0  0  0  0  0
    2.7299    0.9757    4.0995 N   0  0  0  0  0
    3.5675    1.9332    4.8750 C   0  0  0  0  0
    3.2380    3.4191    4.6531 C   0  0  0  0  0
    1.9490    3.8672    4.2958 C   0  0  0  0  0
    1.7304    5.2148    3.9730 C   0  0  0  0  0
    2.7800    6.1343    4.0310 C   0  0  0  0  0
    4.0474    5.7178    4.4368 C   0  0  0  0  0
    4.2790    4.3711    4.7445 C   0  0  0  0  0
    3.5334    1.5646    6.3574 C   0  0  0  0  0
    4.7255    1.2471    7.0415 C   0  0  0  0  0
    4.6972    0.8965    8.3975 C   0  0  0  0  0
    3.4831    0.8472    9.0845 C   0  0  0  0  0
    2.2929    1.1485    8.4181 C   0  0  0  0  0
    2.3136    1.5096    7.0625 C   0  0  0  0  0
   -2.6676    0.5218   -0.0427 C   0  0  0  0  0
   -3.0634    0.0478    1.3059 C   0  0  0  0  0
   -3.3678   -0.3138    2.3626 N   0  0  0  0  0
   -3.2921    1.8810   -0.3732 C   0  0  0  0  0
   -4.0139    2.6244    0.5844 C   0  0  0  0  0
   -4.5682    3.8552    0.2370 C   0  0  0  0  0
   -4.4146    4.3423   -1.0211 N   0  0  0  0  0
   -3.7242    3.6563   -1.9687 C   0  0  0  0  0
   -3.1490    2.4156   -1.6651 C   0  0  0  0  0
    1.0590    0.4809   -4.2860 Cl  0  0  0  0  0
    1.1135    1.7390   -1.0018 H   0  0  0  0  0
    1.5307    2.4652    0.5332 H   0  0  0  0  0
   -0.8755    2.6070    0.1283 H   0  0  0  0  0
   -0.6438    1.5578    1.5577 H   0  0  0  0  0
   -0.7178   -1.0385    1.1612 H   0  0  0  0  0
   -1.0681   -1.5884   -0.5105 H   0  0  0  0  0
    1.3763   -1.7702    0.0094 H   0  0  0  0  0
    1.0361   -0.6389   -1.3248 H   0  0  0  0  0
    2.2060   -0.8793    2.1480 H   0  0  0  0  0
    0.7750    0.1395    2.4418 H   0  0  0  0  0
    2.2612    2.1867    2.4516 H   0  0  0  0  0
    3.6973    1.1549    2.1911 H   0  0  0  0  0
    3.1425    0.0236    4.2466 H   0  0  0  0  0
    4.6147    1.8102    4.5154 H   0  0  0  0  0
    1.1221    3.1736    4.2343 H   0  0  0  0  0
    0.7483    5.5454    3.6604 H   0  0  0  0  0
    2.6110    7.1708    3.7610 H   0  0  0  0  0
    4.8571    6.4367    4.4926 H   0  0  0  0  0
    5.2777    4.0660    5.0313 H   0  0  0  0  0
    5.6776    1.2742    6.5281 H   0  0  0  0  0
    5.6179    0.6602    8.9172 H   0  0  0  0  0
    3.4653    0.5727   10.1332 H   0  0  0  0  0
    1.3532    1.0998    8.9547 H   0  0  0  0  0
    1.3811    1.7325    6.5613 H   0  0  0  0  0
   -3.1054   -0.2083   -0.7545 H   0  0  0  0  0
   -4.1529    2.2692    1.5953 H   0  0  0  0  0
   -5.1210    4.4211    0.9743 H   0  0  0  0  0
   -3.6210    4.0739   -2.9614 H   0  0  0  0  0
   -2.6019    1.8789   -2.4289 H   0  0  0  0  0
    1.6456    1.4030   -3.4517 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 20 21  1  0  0  0
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 21 55  1  0  0  0
 22 56  1  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  3  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL555567

>  <PubChem CID>
45262018

>  <Formula>
C26H30ClN5

>  <Molecular Weight>
448.011000

>  <IUPAC Name>
2-[4-[2-(benzhydrylamino)ethyl]piperazin-1-yl]-2-pyridin-4-ylacetonitrile;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCNC(C2=CC=CC=C2)C3=CC=CC=C3)C(C#N)C4=CC=NC=C4.Cl

>  <Isomeric SMILES>
C1CN(CCN1CCNC(C2=CC=CC=C2)C3=CC=CC=C3)C(C#N)C4=CC=NC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C26H29N5.ClH/c27-21-25(22-11-13-28-14-12-22)31-19-17-30(18-20-31)16-15-29-26(23-7-3-1-4-8-23)24-9-5-2-6-10-24;/h1-14,25-26,29H,15-20H2;1H

>  <InChI Key>
CGHFMVSEHYZYIM-UHFFFAOYSA-N

