
 CHEMBL545072

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.0405    1.3554   -0.5732 C   0  0  0  0  0
    2.5489   -0.0185   -0.4293 N   0  0  0  0  0
    3.0295   -0.5026   -1.7508 C   0  0  0  0  0
    2.7403   -1.9590   -1.8954 C   0  0  0  0  0
    3.7054   -2.7088   -1.9837 O   0  0  0  0  0
    1.4601   -2.4768   -1.9542 N   0  0  0  0  0
    1.2851   -3.9141   -2.0212 C   0  0  0  0  0
    0.4179   -4.3203   -0.8423 C   0  0  0  0  0
   -0.9295   -3.7177   -0.9410 N   0  0  0  0  0
   -0.8100   -2.2270   -0.9212 C   0  0  0  0  0
    0.2265   -1.6726   -1.9521 C   0  0  0  0  0
   -1.9125   -4.2775   -1.9247 C   0  0  0  0  0
   -1.6559   -3.8524   -3.3184 C   0  0  0  0  0
   -1.5085   -3.5513   -4.4249 N   0  0  0  0  0
   -2.1230   -5.8130   -1.8812 C   0  0  0  0  0
   -3.1122   -6.3914   -1.0537 C   0  0  0  0  0
   -3.2082   -7.7443   -0.9222 N   0  0  0  0  0
   -2.3780   -8.5925   -1.5849 C   0  0  0  0  0
   -1.4005   -8.0834   -2.4361 C   0  0  0  0  0
   -1.2624   -6.6956   -2.5796 C   0  0  0  0  0
    3.5917   -0.1791    0.6434 C   0  0  0  0  0
    3.3579    0.7094    1.9065 C   0  0  0  0  0
    2.3788    0.4014    2.8790 C   0  0  0  0  0
    2.2281    1.1687    4.0301 C   0  0  0  0  0
    3.0175    2.2908    4.2360 C   0  0  0  0  0
    3.9688    2.6525    3.2824 C   0  0  0  0  0
    4.1522    1.8665    2.1287 C   0  0  0  0  0
    3.7386   -1.6734    1.0263 C   0  0  0  0  0
    4.9725   -2.3553    0.9090 C   0  0  0  0  0
    5.0767   -3.7097    1.2832 C   0  0  0  0  0
    3.9678   -4.3903    1.7902 C   0  0  0  0  0
    2.7468   -3.7383    1.8922 C   0  0  0  0  0
    2.6242   -2.4087    1.4886 C   0  0  0  0  0
   -0.6666   -2.2318    3.8203 Cl  0  0  0  0  0
    1.4046    1.6029    0.2985 H   0  0  0  0  0
    1.3657    1.4397   -1.4552 H   0  0  0  0  0
    2.8651    2.0871   -0.6978 H   0  0  0  0  0
    4.1261   -0.3221   -1.8698 H   0  0  0  0  0
    2.5534    0.0018   -2.6207 H   0  0  0  0  0
    2.2430   -4.4647   -1.9498 H   0  0  0  0  0
    0.8205   -4.2032   -2.9781 H   0  0  0  0  0
    0.3978   -5.4165   -0.7287 H   0  0  0  0  0
    0.8932   -3.9241    0.0792 H   0  0  0  0  0
   -1.8038   -1.7435   -1.0733 H   0  0  0  0  0
   -0.4808   -1.9255    0.0943 H   0  0  0  0  0
   -0.2274   -1.7460   -2.9564 H   0  0  0  0  0
    0.3884   -0.5910   -1.7858 H   0  0  0  0  0
   -2.8927   -3.8378   -1.6749 H   0  0  0  0  0
   -3.7744   -5.7638   -0.4791 H   0  0  0  0  0
   -2.4727   -9.6624   -1.4422 H   0  0  0  0  0
   -0.7415   -8.7633   -2.9663 H   0  0  0  0  0
   -0.4745   -6.3225   -3.2225 H   0  0  0  0  0
    4.5652    0.1777    0.2292 H   0  0  0  0  0
    1.7330   -0.4318    2.7966 H   0  0  0  0  0
    1.4901    0.8802    4.7677 H   0  0  0  0  0
    2.8853    2.8788    5.1364 H   0  0  0  0  0
    4.5684    3.5399    3.4473 H   0  0  0  0  0
    4.9051    2.1716    1.4122 H   0  0  0  0  0
    5.8500   -1.8505    0.5286 H   0  0  0  0  0
    6.0179   -4.2362    1.1878 H   0  0  0  0  0
    4.0462   -5.4287    2.0916 H   0  0  0  0  0
    1.8801   -4.2676    2.2708 H   0  0  0  0  0
    1.6451   -1.9708    1.5281 H   0  0  0  0  0
    0.1620   -2.3274    4.9145 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  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 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  3  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 21 28  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL545072

>  <PubChem CID>
45261971

>  <Formula>
C27H30ClN5O

>  <Molecular Weight>
476.021000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC(=O)N1CCN(CC1)C(C#N)C2=CN=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
CN(CC(=O)N1CCN(CC1)C(C#N)C2=CN=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C27H29N5O.ClH/c1-30(27(22-9-4-2-5-10-22)23-11-6-3-7-12-23)21-26(33)32-17-15-31(16-18-32)25(19-28)24-13-8-14-29-20-24;/h2-14,20,25,27H,15-18,21H2,1H3;1H

>  <InChI Key>
BLZHUNCRLYWYRS-UHFFFAOYSA-N

