
 CHEMBL542731

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.5211    1.6666    0.0894 C   0  0  0  0  0
   -0.9070    1.5262    0.6678 C   0  0  0  0  0
   -1.6514    0.4793   -0.0652 N   0  0  0  0  0
   -0.9234   -0.8099   -0.0071 C   0  0  0  0  0
    0.4861   -0.6535   -0.5900 C   0  0  0  0  0
    1.2655    0.3865    0.1151 N   0  0  0  0  0
    1.6981    0.0512    1.4919 C   0  0  0  0  0
    2.5369   -1.2392    1.6230 C   0  0  0  0  0
    3.8435   -1.3268    0.7754 C   0  0  0  0  0
    4.7596   -0.0927    0.9209 C   0  0  0  0  0
    4.8328    0.6718    2.1088 C   0  0  0  0  0
    5.6357    1.8196    2.1694 C   0  0  0  0  0
    6.3930    2.2095    1.0645 C   0  0  0  0  0
    6.3450    1.4609   -0.1094 C   0  0  0  0  0
    5.5286    0.3283   -0.1879 C   0  0  0  0  0
    4.6090   -2.6581    0.9924 C   0  0  0  0  0
    5.8083   -2.9058    0.2883 C   0  0  0  0  0
    6.5258   -4.0909    0.4789 C   0  0  0  0  0
    6.0576   -5.0644    1.3575 C   0  0  0  0  0
    4.8639   -4.8615    2.0449 C   0  0  0  0  0
    4.1426   -3.6738    1.8730 C   0  0  0  0  0
   -3.0753    0.3270    0.3517 C   0  0  0  0  0
   -3.2070   -0.2110    1.7270 C   0  0  0  0  0
   -3.3035   -0.6180    2.8064 N   0  0  0  0  0
   -3.8777    1.6153    0.1498 C   0  0  0  0  0
   -4.5346    2.2713    1.2155 C   0  0  0  0  0
   -5.2518    3.4037    0.9905 N   0  0  0  0  0
   -5.3668    3.9411   -0.2498 C   0  0  0  0  0
   -4.7405    3.3313   -1.3365 C   0  0  0  0  0
   -3.9928    2.1664   -1.1378 C   0  0  0  0  0
    2.2592    1.0411   -3.6735 Cl  0  0  0  0  0
    0.4441    2.0099   -0.9651 H   0  0  0  0  0
    1.0786    2.4566    0.6403 H   0  0  0  0  0
   -1.4119    2.5092    0.5563 H   0  0  0  0  0
   -0.8735    1.2929    1.7528 H   0  0  0  0  0
   -0.8504   -1.1809    1.0383 H   0  0  0  0  0
   -1.4604   -1.5759   -0.6075 H   0  0  0  0  0
    1.0169   -1.6259   -0.5931 H   0  0  0  0  0
    0.3876   -0.3595   -1.6575 H   0  0  0  0  0
    0.8328   -0.0494    2.1768 H   0  0  0  0  0
    2.2926    0.9008    1.8787 H   0  0  0  0  0
    1.8840   -2.1018    1.3731 H   0  0  0  0  0
    2.7982   -1.3399    2.6986 H   0  0  0  0  0
    3.5032   -1.3260   -0.2838 H   0  0  0  0  0
    4.2600    0.4012    2.9833 H   0  0  0  0  0
    5.6682    2.4124    3.0748 H   0  0  0  0  0
    7.0147    3.0956    1.1158 H   0  0  0  0  0
    6.9337    1.7650   -0.9662 H   0  0  0  0  0
    5.4933   -0.2175   -1.1211 H   0  0  0  0  0
    6.2048   -2.1863   -0.4040 H   0  0  0  0  0
    7.4510   -4.2531   -0.0586 H   0  0  0  0  0
    6.6187   -5.9795    1.5022 H   0  0  0  0  0
    4.4961   -5.6275    2.7171 H   0  0  0  0  0
    3.2235   -3.5732    2.4290 H   0  0  0  0  0
   -3.5467   -0.4332   -0.3071 H   0  0  0  0  0
   -4.4846    1.8916    2.2252 H   0  0  0  0  0
   -5.9479    4.8427   -0.3905 H   0  0  0  0  0
   -4.8369    3.7592   -2.3259 H   0  0  0  0  0
   -3.5126    1.6922   -1.9842 H   0  0  0  0  0
    2.8443    0.5403   -2.5339 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 16  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  3  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542731

>  <PubChem CID>
45262055

>  <Formula>
C26H29ClN4

>  <Molecular Weight>
432.996000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(C#N)C4=CN=CC=C4.Cl

>  <Isomeric SMILES>
C1CN(CCN1CCC(C2=CC=CC=C2)C3=CC=CC=C3)C(C#N)C4=CN=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C26H28N4.ClH/c27-20-26(24-12-7-14-28-21-24)30-18-16-29(17-19-30)15-13-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23;/h1-12,14,21,25-26H,13,15-19H2;1H

>  <InChI Key>
CBKUSTUOZZYUMO-UHFFFAOYSA-N

