
 CHEMBL421204

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.0771    1.2862   -1.8293 C   0  0  0  0  0
    3.8322    2.7630   -1.9678 C   0  0  0  0  0
    2.9265    3.4671   -1.1505 C   0  0  0  0  0
    2.7597    4.8370   -1.4310 C   0  0  0  0  0
    3.4741    5.4444   -2.4598 C   0  0  0  0  0
    4.3414    4.6675   -3.1971 C   0  0  0  0  0
    4.5299    3.3525   -2.9754 N   0  0  0  0  0
    2.1624    2.7708   -0.0148 C   0  0  0  0  0
    1.5005    3.7013    0.9478 C   0  0  0  0  0
    0.9816    4.4210    1.7002 N   0  0  0  0  0
    1.2764    1.6986   -0.5382 N   0  0  0  0  0
    0.1152    2.1938   -1.3016 C   0  0  0  0  0
   -0.6401    1.0355   -1.9756 C   0  0  0  0  0
   -0.9372   -0.0954   -1.0887 N   0  0  0  0  0
    0.1068   -0.4545   -0.1261 C   0  0  0  0  0
    0.7995    0.7718    0.5043 C   0  0  0  0  0
   -1.9046   -0.9904   -1.5479 C   0  0  0  0  0
   -2.7821   -0.6216   -2.3256 O   0  0  0  0  0
   -1.8229   -2.4283   -1.0494 C   0  0  0  0  0
   -2.7625   -3.3806   -1.8180 C   0  0  0  0  0
   -2.3079   -3.6320   -3.2570 C   0  0  0  0  0
   -1.3162   -4.5728   -3.5834 C   0  0  0  0  0
   -0.9703   -4.8110   -4.9172 C   0  0  0  0  0
   -1.5824   -4.0900   -5.9405 C   0  0  0  0  0
   -2.5446   -3.1336   -5.6333 C   0  0  0  0  0
   -2.9110   -2.9158   -4.3048 C   0  0  0  0  0
   -2.8957   -4.6659   -1.1186 N   0  0  0  0  0
   -3.7408   -4.7927   -0.0580 C   0  0  0  0  0
   -4.3606   -3.8896    0.4801 O   0  0  0  0  0
   -3.8358   -6.0788    0.3642 N   0  0  0  0  0
    3.2152    0.7213   -2.1962 H   0  0  0  0  0
    4.2882    1.0127   -0.7921 H   0  0  0  0  0
    4.9451    0.9840   -2.4259 H   0  0  0  0  0
    2.0734    5.4588   -0.8594 H   0  0  0  0  0
    3.3543    6.4997   -2.6784 H   0  0  0  0  0
    4.9231    5.0896   -4.0113 H   0  0  0  0  0
    2.9496    2.2798    0.5769 H   0  0  0  0  0
    0.4314    2.8834   -2.0921 H   0  0  0  0  0
   -0.5761    2.7406   -0.6480 H   0  0  0  0  0
   -1.5634    1.4183   -2.4234 H   0  0  0  0  0
   -0.0297    0.6308   -2.7940 H   0  0  0  0  0
   -0.3331   -1.0651    0.6696 H   0  0  0  0  0
    0.8439   -1.0704   -0.6545 H   0  0  0  0  0
    0.0973    1.2767    1.1808 H   0  0  0  0  0
    1.6391    0.4134    1.1118 H   0  0  0  0  0
   -2.0899   -2.4173    0.0139 H   0  0  0  0  0
   -0.7891   -2.7838   -1.1349 H   0  0  0  0  0
   -3.7716   -2.9483   -1.8485 H   0  0  0  0  0
   -0.8151   -5.1422   -2.8048 H   0  0  0  0  0
   -0.2226   -5.5613   -5.1603 H   0  0  0  0  0
   -1.3092   -4.2701   -6.9769 H   0  0  0  0  0
   -3.0161   -2.5562   -6.4240 H   0  0  0  0  0
   -3.6734   -2.1681   -4.0899 H   0  0  0  0  0
   -2.8907   -5.4887   -1.7038 H   0  0  0  0  0
   -2.9848   -6.6213    0.3517 H   0  0  0  0  0
   -4.3977   -6.1869    1.1992 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  3  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL421204

>  <PubChem CID>
10341289

>  <Formula>
C22H26N6O2

>  <Molecular Weight>
406.490000

>  <IUPAC Name>
[3-[4-[cyano-(2-methylpyridin-3-yl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]urea

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC(=O)N

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C3=CC=CC=C3)NC(=O)N

>  <InChI Std. ID>
InChI=1S/C22H26N6O2/c1-16-18(8-5-9-25-16)20(15-23)27-10-12-28(13-11-27)21(29)14-19(26-22(24)30)17-6-3-2-4-7-17/h2-9,19-20H,10-14H2,1H3,(H3,24,26,30)

>  <InChI Key>
HRPYXBODLSBBFG-UHFFFAOYSA-N

