
 CHEMBL89916

 72 74  0  0  0  0  0  0  0  0999 V2000
   -0.9101    2.6548   -1.4831 C   0  0  0  0  0
    0.1895    3.1057   -2.4404 C   0  0  0  0  0
   -0.2269    2.8808   -3.8937 C   0  0  0  0  0
    0.7339    4.4588   -2.1193 N   0  0  0  0  0
   -0.0176    5.7224   -2.3758 C   0  0  0  0  0
   -0.7504    5.8505   -3.7066 C   0  0  0  0  0
   -0.9584    6.0905   -1.2260 C   0  0  0  0  0
    1.8567    4.6125   -1.2633 C   0  0  0  0  0
    2.2788    5.7035   -0.8791 O   0  0  0  0  0
    2.6493    3.4396   -0.8609 C   0  0  0  0  0
    2.5638    2.7427    0.3571 C   0  0  0  0  0
    3.3809    1.5988    0.4597 C   0  0  0  0  0
    4.2558    1.2519   -0.5628 C   0  0  0  0  0
    4.3821    1.9507   -1.7035 N   0  0  0  0  0
    3.5807    3.0314   -1.8207 C   0  0  0  0  0
    1.6709    2.9408    1.4150 N   0  0  0  0  0
    1.0943    4.2303    1.7894 C   0  0  0  0  0
   -0.3019    3.9834    2.3689 C   0  0  0  0  0
   -1.0660    5.2897    2.6151 C   0  0  0  0  0
   -2.5106    5.0260    2.6037 N   0  0  0  0  0
   -3.0221    4.5057    3.8801 C   0  0  0  0  0
   -3.0613    5.5146    5.0496 C   0  0  0  0  0
   -3.6836    6.8198    4.7079 N   0  0  0  0  0
   -3.3425    7.3263    3.3571 C   0  0  0  0  0
   -3.2964    6.2252    2.2766 C   0  0  0  0  0
   -3.8057    7.7728    5.7637 C   0  0  0  0  0
   -3.6756    7.3490    7.1117 C   0  0  0  0  0
   -3.8036    8.2104    8.2073 C   0  0  0  0  0
   -4.0911    9.5452    8.0045 C   0  0  0  0  0
   -4.2515   10.0140    6.7061 C   0  0  0  0  0
   -4.1099    9.1590    5.5924 C   0  0  0  0  0
   -4.3164    9.6418    4.3222 O   0  0  0  0  0
   -4.2331   11.0434    4.1045 C   0  0  0  0  0
   -0.5766    2.7285   -0.4468 H   0  0  0  0  0
   -1.1757    1.6086   -1.6697 H   0  0  0  0  0
   -1.8203    3.2478   -1.5960 H   0  0  0  0  0
    1.0050    2.3929   -2.2944 H   0  0  0  0  0
   -1.2261    3.2666   -4.1068 H   0  0  0  0  0
   -0.2697    1.8064   -4.1077 H   0  0  0  0  0
    0.4896    3.3259   -4.5899 H   0  0  0  0  0
    0.7380    6.5191   -2.4059 H   0  0  0  0  0
   -1.6681    5.2583   -3.7274 H   0  0  0  0  0
   -0.1085    5.5721   -4.5466 H   0  0  0  0  0
   -1.0530    6.8926   -3.8667 H   0  0  0  0  0
   -1.7448    5.3478   -1.0775 H   0  0  0  0  0
   -1.4454    7.0540   -1.4124 H   0  0  0  0  0
   -0.4029    6.1874   -0.2931 H   0  0  0  0  0
    3.3420    0.9647    1.3404 H   0  0  0  0  0
    4.8886    0.3727   -0.4809 H   0  0  0  0  0
    3.6880    3.5758   -2.7574 H   0  0  0  0  0
    1.9355    2.4177    2.2468 H   0  0  0  0  0
    0.9970    4.9084    0.9508 H   0  0  0  0  0
    1.7357    4.7168    2.5332 H   0  0  0  0  0
   -0.2272    3.4056    3.2982 H   0  0  0  0  0
   -0.8647    3.3592    1.6644 H   0  0  0  0  0
   -0.8248    5.9905    1.8108 H   0  0  0  0  0
   -0.7238    5.7667    3.5404 H   0  0  0  0  0
   -2.4555    3.6182    4.1859 H   0  0  0  0  0
   -4.0449    4.1440    3.7056 H   0  0  0  0  0
   -3.6417    5.0151    5.8335 H   0  0  0  0  0
   -2.0421    5.6793    5.4203 H   0  0  0  0  0
   -4.1163    8.0000    2.9860 H   0  0  0  0  0
   -2.3807    7.8526    3.3885 H   0  0  0  0  0
   -4.3268    5.9013    2.0731 H   0  0  0  0  0
   -2.9475    6.6588    1.3308 H   0  0  0  0  0
   -3.4686    6.3160    7.3654 H   0  0  0  0  0
   -3.6888    7.8223    9.2163 H   0  0  0  0  0
   -4.2074   10.2175    8.8493 H   0  0  0  0  0
   -4.5131   11.0602    6.5889 H   0  0  0  0  0
   -3.3129   11.4629    4.5248 H   0  0  0  0  0
   -5.1195   11.5527    4.4955 H   0  0  0  0  0
   -4.2089   11.2100    3.0232 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  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 21 59  1  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 64  1  0  0  0
 25 65  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 28 29  2  0  0  0
 28 67  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 30 31  2  0  0  0
 30 69  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 70  1  0  0  0
 33 71  1  0  0  0
 33 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL89916

>  <PubChem CID>
10789868

>  <Formula>
C26H39N5O2

>  <Molecular Weight>
453.631000

>  <IUPAC Name>
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-di(propan-2-yl)pyridine-3-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)N(C(C)C)C(=O)C1=C(C=CN=C1)NCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <Isomeric SMILES>
CC(C)N(C(C)C)C(=O)C1=C(C=CN=C1)NCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C26H39N5O2/c1-20(2)31(21(3)4)26(32)22-19-27-13-11-23(22)28-12-8-14-29-15-17-30(18-16-29)24-9-6-7-10-25(24)33-5/h6-7,9-11,13,19-21H,8,12,14-18H2,1-5H3,(H,27,28)

>  <InChI Key>
BELTUXGFDTXHSK-UHFFFAOYSA-N

