
 CHEMBL3216197

 61 62  0  0  0  0  0  0  0  0999 V2000
    1.3717    0.1936   -0.1297 C   0  0  0  0  0
    2.8268   -0.3795   -0.2046 C   0  0  0  0  0
    2.9635   -1.4219    1.0032 C   0  0  0  0  0
    4.1833   -2.0924    1.3014 C   0  0  0  0  0
    4.2758   -3.0047    2.3696 C   0  0  0  0  0
    3.1814   -3.2376    3.1973 C   0  0  0  0  0
    1.9897   -2.5758    2.9612 C   0  0  0  0  0
    1.8674   -1.7017    1.8846 C   0  0  0  0  0
    3.1008   -1.0631   -1.5968 C   0  0  0  0  0
    2.0867   -1.1499   -2.5913 C   0  0  0  0  0
    2.3420   -1.7023   -3.8480 C   0  0  0  0  0
    3.5937   -2.2224   -4.1489 C   0  0  0  0  0
    4.6110   -2.1680   -3.1996 C   0  0  0  0  0
    4.3815   -1.5733   -1.9463 C   0  0  0  0  0
    3.7889    0.8386    0.0159 C   0  0  0  0  0
    4.5096    0.7929    1.0078 O   0  0  0  0  0
    3.8326    1.9880   -0.7931 N   0  0  0  0  0
    4.6247    3.1606   -0.4243 C   0  0  0  0  0
    5.5878    3.5432   -1.5839 C   0  0  0  0  0
    4.9143    3.6825   -2.9103 N   0  0  0  0  0
    4.1042    2.4632   -3.1625 C   0  0  0  0  0
    3.1088    2.1586   -2.0420 C   0  0  0  0  0
    4.1444    4.9519   -3.1063 C   0  0  0  0  0
    4.9627    6.1483   -2.8202 C   0  0  0  0  0
    5.6132    7.0802   -2.5729 N   0  0  0  0  0
    3.6670    5.1250   -4.5551 C   0  0  0  0  0
    4.5348    5.5461   -5.6023 C   0  0  0  0  0
    4.0712    5.6571   -6.8823 N   0  0  0  0  0
    2.7890    5.3449   -7.2157 C   0  0  0  0  0
    1.9113    4.8871   -6.2369 C   0  0  0  0  0
    2.3476    4.7890   -4.9108 C   0  0  0  0  0
   -0.6363    2.0439    3.2184 Cl  0  0  0  0  0
   -0.9249   -3.5759   -2.1485 Cl  0  0  0  0  0
    1.0712    0.9464   -0.8719 H   0  0  0  0  0
    1.2153    0.7157    0.8384 H   0  0  0  0  0
    0.6442   -0.6436   -0.2362 H   0  0  0  0  0
    5.0726   -1.9242    0.7379 H   0  0  0  0  0
    5.2060   -3.5252    2.5693 H   0  0  0  0  0
    3.2536   -3.9218    4.0341 H   0  0  0  0  0
    1.1442   -2.7345    3.6192 H   0  0  0  0  0
    0.9021   -1.2424    1.7879 H   0  0  0  0  0
    1.0977   -0.7627   -2.4266 H   0  0  0  0  0
    1.5598   -1.7190   -4.5961 H   0  0  0  0  0
    3.7750   -2.6531   -5.1271 H   0  0  0  0  0
    5.5884   -2.5702   -3.4463 H   0  0  0  0  0
    5.2205   -1.4994   -1.2831 H   0  0  0  0  0
    5.2026    3.0068    0.5112 H   0  0  0  0  0
    3.9289    4.0131   -0.2544 H   0  0  0  0  0
    6.1505    4.4657   -1.3121 H   0  0  0  0  0
    6.3255    2.7203   -1.6718 H   0  0  0  0  0
    3.5487    2.5160   -4.1158 H   0  0  0  0  0
    4.7898    1.6105   -3.2811 H   0  0  0  0  0
    2.3973    3.0289   -1.9538 H   0  0  0  0  0
    2.6023    1.2545   -2.3677 H   0  0  0  0  0
    3.2584    4.9750   -2.3939 H   0  0  0  0  0
    5.5667    5.8067   -5.4012 H   0  0  0  0  0
    2.4492    5.4488   -8.2439 H   0  0  0  0  0
    0.8973    4.6075   -6.5034 H   0  0  0  0  0
    1.6637    4.4173   -4.1653 H   0  0  0  0  0
   -1.2893    0.8425    3.3675 H   0  0  0  0  0
   -0.5633   -3.7931   -0.8393 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 15  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 26  1  0  0  0
 23 24  1  0  0  0
 23 55  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 56  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3216197

>  <PubChem CID>
90664652

>  <Formula>
C26H28Cl2N4O

>  <Molecular Weight>
483.437000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N3CCN(CC3)C(C#N)C4=CN=CC=C4.Cl.Cl

>  <Isomeric SMILES>
CC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N3CCN(CC3)C(C#N)C4=CN=CC=C4.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C26H26N4O.2ClH/c1-26(22-10-4-2-5-11-22,23-12-6-3-7-13-23)25(31)30-17-15-29(16-18-30)24(19-27)21-9-8-14-28-20-21;;/h2-14,20,24H,15-18H2,1H3;2*1H

>  <InChI Key>
CWDGLMGAKXDITE-UHFFFAOYSA-N

