
 CHEMBL90287

 56 58  0  0  0  0  0  0  0  0999 V2000
    7.5767   -6.7054    3.6644 C   0  0  0  0  0
    6.5553   -6.1959    4.5651 N   0  0  0  0  0
    5.5155   -7.1379    4.9508 C   0  0  0  0  0
    6.4232   -4.8079    4.6570 C   0  0  0  0  0
    7.1100   -4.0226    4.0004 O   0  0  0  0  0
    5.4731   -4.2264    5.6228 C   0  0  0  0  0
    4.5063   -3.2970    5.2123 C   0  0  0  0  0
    3.6495   -2.7591    6.1127 N   0  0  0  0  0
    3.7866   -3.0913    7.4174 C   0  0  0  0  0
    4.7335   -3.9798    7.8935 C   0  0  0  0  0
    5.5945   -4.5588    6.9766 C   0  0  0  0  0
    4.3721   -2.9682    3.8545 N   0  0  0  0  0
    3.2828   -2.0715    3.4744 C   0  0  0  0  0
    2.0295   -2.9102    3.2279 C   0  0  0  0  0
    0.7758   -2.0946    2.9048 C   0  0  0  0  0
    0.8327   -1.2393    1.7058 N   0  0  0  0  0
    1.1617   -1.9656    0.4627 C   0  0  0  0  0
    0.1274   -3.0241    0.0306 C   0  0  0  0  0
   -1.2552   -2.4944   -0.0428 N   0  0  0  0  0
   -1.6320   -1.5533    1.0442 C   0  0  0  0  0
   -0.4842   -0.6005    1.4706 C   0  0  0  0  0
   -2.2613   -3.4141   -0.4270 C   0  0  0  0  0
   -3.6258   -3.0690   -0.4040 C   0  0  0  0  0
   -4.6345   -3.9739   -0.7652 C   0  0  0  0  0
   -4.3066   -5.2557   -1.1841 C   0  0  0  0  0
   -2.9705   -5.6217   -1.2576 C   0  0  0  0  0
   -1.9688   -4.7103   -0.8947 C   0  0  0  0  0
    8.4719   -6.0760    3.7033 H   0  0  0  0  0
    7.1830   -6.7009    2.6436 H   0  0  0  0  0
    7.8494   -7.7235    3.9543 H   0  0  0  0  0
    4.7103   -6.6734    5.5210 H   0  0  0  0  0
    5.9729   -7.9307    5.5492 H   0  0  0  0  0
    5.0837   -7.5718    4.0441 H   0  0  0  0  0
    3.0910   -2.5992    8.0917 H   0  0  0  0  0
    4.8006   -4.2055    8.9520 H   0  0  0  0  0
    6.3630   -5.2536    7.3058 H   0  0  0  0  0
    5.2861   -2.6861    3.4930 H   0  0  0  0  0
    3.5698   -1.5674    2.5444 H   0  0  0  0  0
    3.1098   -1.2788    4.2122 H   0  0  0  0  0
    1.8092   -3.5086    4.1215 H   0  0  0  0  0
    2.2259   -3.6420    2.4345 H   0  0  0  0  0
    0.5644   -1.4538    3.7707 H   0  0  0  0  0
   -0.0559   -2.8063    2.8443 H   0  0  0  0  0
    2.1522   -2.4276    0.5376 H   0  0  0  0  0
    1.2615   -1.2267   -0.3449 H   0  0  0  0  0
    0.4376   -3.3779   -0.9605 H   0  0  0  0  0
    0.1704   -3.8697    0.7282 H   0  0  0  0  0
   -2.4534   -0.9053    0.7196 H   0  0  0  0  0
   -1.9777   -2.1206    1.9174 H   0  0  0  0  0
   -0.3563    0.1586    0.6867 H   0  0  0  0  0
   -0.7917   -0.0420    2.3638 H   0  0  0  0  0
   -3.9468   -2.0736   -0.1160 H   0  0  0  0  0
   -5.6757   -3.6657   -0.7225 H   0  0  0  0  0
   -5.0851   -5.9597   -1.4630 H   0  0  0  0  0
   -2.6960   -6.6167   -1.5977 H   0  0  0  0  0
   -0.9465   -5.0636   -0.9814 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL90287

>  <PubChem CID>
10642742

>  <Formula>
C21H29N5O

>  <Molecular Weight>
367.497000

>  <IUPAC Name>
N,N-dimethyl-2-[3-(4-phenylpiperazin-1-yl)propylamino]pyridine-3-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H29N5O/c1-24(2)21(27)19-10-6-11-22-20(19)23-12-7-13-25-14-16-26(17-15-25)18-8-4-3-5-9-18/h3-6,8-11H,7,12-17H2,1-2H3,(H,22,23)

>  <InChI Key>
QWMYVRUPMHJAHJ-UHFFFAOYSA-N

