
 SCHEMBL1704626

 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.6899   -7.3422   -0.2580 C   0  0  0  0  0
    0.6805   -6.8347    0.2007 C   0  0  0  0  0
    1.7388   -6.8967   -0.9362 C   0  0  0  0  0
    1.5483   -5.8727   -1.9855 N   0  0  0  0  0
    1.4613   -4.5362   -1.3626 C   0  0  0  0  0
    0.3872   -4.4722   -0.2547 C   0  0  0  0  0
    0.5740   -5.4858    0.7999 N   0  0  0  0  0
    2.6439   -5.9458   -2.9704 C   0  0  0  0  0
    2.4606   -5.0762   -4.2005 C   0  0  0  0  0
    1.2106   -4.9353   -4.8173 C   0  0  0  0  0
    1.0679   -4.1703   -5.9785 C   0  0  0  0  0
    2.1778   -3.5547   -6.5717 C   0  0  0  0  0
    3.4297   -3.6941   -5.9605 C   0  0  0  0  0
    3.5695   -4.4514   -4.7913 C   0  0  0  0  0
    2.0198   -2.7759   -7.8584 C   0  0  0  0  0
    1.6770   -1.3048   -7.6482 C   0  0  0  0  0
    0.6192   -1.0023   -7.0841 O   0  0  0  0  0
    2.5432   -0.3125   -8.1421 N   0  0  0  0  0
    3.9653   -0.5765   -8.3802 C   0  0  0  0  0
    4.6841    0.5267   -9.1500 C   0  0  0  0  0
    4.4356    1.9032   -8.5459 C   0  0  0  0  0
    2.9292    2.1523   -8.4913 C   0  0  0  0  0
    2.1773    1.0514   -7.7533 C   0  0  0  0  0
    5.0280    1.9725   -7.2066 N   0  0  0  0  0
    6.0418    2.8602   -6.8702 C   0  0  0  0  0
    6.1863    3.2274   -5.5231 C   0  0  0  0  0
    7.2082    4.0845   -5.1031 C   0  0  0  0  0
    8.1288    4.5732   -6.0285 C   0  0  0  0  0
    8.0253    4.1886   -7.3664 C   0  0  0  0  0
    6.9956    3.3312   -7.7774 C   0  0  0  0  0
    9.1801    5.4527   -5.6047 C   0  0  0  0  0
   10.0271    6.1632   -5.2602 N   0  0  0  0  0
   -1.4220   -7.2734    0.5546 H   0  0  0  0  0
   -0.6248   -8.3959   -0.5506 H   0  0  0  0  0
   -1.0804   -6.7851   -1.1151 H   0  0  0  0  0
    1.0149   -7.5089    0.9996 H   0  0  0  0  0
    1.7067   -7.8952   -1.3902 H   0  0  0  0  0
    2.7336   -6.7825   -0.4832 H   0  0  0  0  0
    2.4308   -4.2512   -0.9327 H   0  0  0  0  0
    1.2037   -3.7817   -2.1141 H   0  0  0  0  0
    0.4170   -3.4813    0.2125 H   0  0  0  0  0
   -0.6126   -4.5706   -0.6937 H   0  0  0  0  0
    1.4592   -5.2831    1.2641 H   0  0  0  0  0
    2.7325   -6.9770   -3.3379 H   0  0  0  0  0
    3.5975   -5.6998   -2.4840 H   0  0  0  0  0
    0.3349   -5.4181   -4.3874 H   0  0  0  0  0
    0.0794   -4.0636   -6.4212 H   0  0  0  0  0
    4.3118   -3.2310   -6.3955 H   0  0  0  0  0
    4.5575   -4.5588   -4.3486 H   0  0  0  0  0
    1.1930   -3.2046   -8.4406 H   0  0  0  0  0
    2.8954   -2.9398   -8.4847 H   0  0  0  0  0
    4.0829   -1.4951   -8.9573 H   0  0  0  0  0
    4.4355   -0.7419   -7.4043 H   0  0  0  0  0
    5.7580    0.3081   -9.1855 H   0  0  0  0  0
    4.3263    0.5261  -10.1884 H   0  0  0  0  0
    4.8639    2.6624   -9.2098 H   0  0  0  0  0
    2.7164    3.1199   -8.0210 H   0  0  0  0  0
    2.5466    2.2101   -9.5190 H   0  0  0  0  0
    2.3404    1.1367   -6.6720 H   0  0  0  0  0
    1.1024    1.1959   -7.9185 H   0  0  0  0  0
    4.3698    1.8172   -6.4479 H   0  0  0  0  0
    5.4891    2.8501   -4.7777 H   0  0  0  0  0
    7.2766    4.3577   -4.0521 H   0  0  0  0  0
    8.7480    4.5415   -8.0997 H   0  0  0  0  0
    6.9725    3.0251   -8.8192 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  8  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
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 65  1  0  0  0
 31 32  3  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1704626

>  <PubChem CID>
15984184

>  <Formula>
C26H33N5O

>  <Molecular Weight>
431.584000

>  <IUPAC Name>
4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C26H33N5O/c1-20-18-30(15-12-28-20)19-23-4-2-21(3-5-23)16-26(32)31-13-10-25(11-14-31)29-24-8-6-22(17-27)7-9-24/h2-9,20,25,28-29H,10-16,18-19H2,1H3/t20-/m1/s1

>  <InChI Key>
AYNJWTFRFLRQPL-HXUWFJFHSA-N

