
 CHEMBL328545

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.5713    1.0370    8.4010 C   0  0  0  0  0
    0.6115    1.1157    7.3096 N   0  0  0  0  0
   -0.5835    1.9069    7.5598 C   0  0  0  0  0
    0.6355    0.3842    6.1096 C   0  0  0  0  0
   -0.2301    0.5617    5.2526 O   0  0  0  0  0
    1.6932   -0.6356    5.8513 C   0  0  0  0  0
    2.2784   -0.7883    4.5797 C   0  0  0  0  0
    3.2353   -1.7273    4.3598 N   0  0  0  0  0
    3.5863   -2.5543    5.3645 C   0  0  0  0  0
    3.0048   -2.5231    6.6136 C   0  0  0  0  0
    2.0315   -1.5609    6.8508 C   0  0  0  0  0
    1.8311   -0.0831    3.4747 N   0  0  0  0  0
    2.1060   -0.5589    2.1301 C   0  0  0  0  0
    1.2209   -1.7741    1.8164 C   0  0  0  0  0
    1.4157   -2.2865    0.3846 C   0  0  0  0  0
    0.8475   -3.6328    0.2067 N   0  0  0  0  0
   -0.6357   -3.6744    0.2456 C   0  0  0  0  0
   -1.3542   -3.1858   -1.0384 C   0  0  0  0  0
   -0.8307   -3.9207   -2.2077 N   0  0  0  0  0
    0.6331   -3.7714   -2.3420 C   0  0  0  0  0
    1.3169   -4.2703   -1.0467 C   0  0  0  0  0
   -1.5099   -3.7615   -3.4262 C   0  0  0  0  0
   -1.9915   -2.5105   -3.8493 C   0  0  0  0  0
   -2.6438   -2.3548   -5.0753 C   0  0  0  0  0
   -2.8277   -3.4500   -5.9086 C   0  0  0  0  0
   -2.3614   -4.7008   -5.5135 C   0  0  0  0  0
   -1.7006   -4.8740   -4.2803 C   0  0  0  0  0
   -1.2642   -6.2761   -3.8974 C   0  0  0  0  0
   -2.3598   -7.1204   -3.2847 C   0  0  0  0  0
   -3.1404   -7.9742   -4.0769 C   0  0  0  0  0
   -4.1504   -8.7477   -3.5017 C   0  0  0  0  0
   -4.3915   -8.6748   -2.1309 C   0  0  0  0  0
   -3.6256   -7.8261   -1.3342 C   0  0  0  0  0
   -2.6171   -7.0513   -1.9085 C   0  0  0  0  0
    1.7231    2.0351    8.8221 H   0  0  0  0  0
    2.5411    0.6672    8.0669 H   0  0  0  0  0
    1.1635    0.3813    9.1766 H   0  0  0  0  0
   -1.4052    1.2294    7.8091 H   0  0  0  0  0
   -0.8509    2.4784    6.6663 H   0  0  0  0  0
   -0.4213    2.6051    8.3856 H   0  0  0  0  0
    4.3538   -3.2812    5.1164 H   0  0  0  0  0
    3.2907   -3.2378    7.3760 H   0  0  0  0  0
    1.5196   -1.5589    7.8082 H   0  0  0  0  0
    1.6322    0.8993    3.6140 H   0  0  0  0  0
    3.1694   -0.7895    1.9929 H   0  0  0  0  0
    1.8684    0.2460    1.4250 H   0  0  0  0  0
    0.1718   -1.4979    1.9787 H   0  0  0  0  0
    1.4433   -2.5838    2.5225 H   0  0  0  0  0
    2.4958   -2.3363    0.1972 H   0  0  0  0  0
    1.0013   -1.5696   -0.3337 H   0  0  0  0  0
   -1.0254   -3.1293    1.1115 H   0  0  0  0  0
   -0.9224   -4.7210    0.4160 H   0  0  0  0  0
   -2.4297   -3.3722   -0.9297 H   0  0  0  0  0
   -1.2031   -2.1054   -1.1469 H   0  0  0  0  0
    1.0147   -4.3626   -3.1832 H   0  0  0  0  0
    0.8950   -2.7223   -2.5298 H   0  0  0  0  0
    1.1283   -5.3487   -0.9538 H   0  0  0  0  0
    2.4048   -4.1711   -1.1416 H   0  0  0  0  0
   -1.8510   -1.6281   -3.2328 H   0  0  0  0  0
   -3.0060   -1.3757   -5.3758 H   0  0  0  0  0
   -3.3380   -3.3345   -6.8606 H   0  0  0  0  0
   -2.5228   -5.5536   -6.1689 H   0  0  0  0  0
   -0.4053   -6.2578   -3.2169 H   0  0  0  0  0
   -0.8744   -6.7816   -4.7922 H   0  0  0  0  0
   -2.9658   -8.0411   -5.1476 H   0  0  0  0  0
   -4.7505   -9.4059   -4.1240 H   0  0  0  0  0
   -5.1782   -9.2762   -1.6839 H   0  0  0  0  0
   -3.8136   -7.7636   -0.2660 H   0  0  0  0  0
   -2.0282   -6.3867   -1.2802 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  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  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 41  1  0  0  0
 10 11  2  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 26 27  2  0  0  0
 26 62  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 33 34  2  0  0  0
 33 68  1  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL328545

>  <PubChem CID>
10766280

>  <Formula>
C28H35N5O

>  <Molecular Weight>
457.622000

>  <IUPAC Name>
2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C(=O)C1=C(N=CC=C1)NCCCN2CCN(CC2)C3=CC=CC=C3CC4=CC=CC=C4

>  <Isomeric SMILES>
CN(C)C(=O)C1=C(N=CC=C1)NCCCN2CCN(CC2)C3=CC=CC=C3CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H35N5O/c1-31(2)28(34)25-13-8-15-29-27(25)30-16-9-17-32-18-20-33(21-19-32)26-14-7-6-12-24(26)22-23-10-4-3-5-11-23/h3-8,10-15H,9,16-22H2,1-2H3,(H,29,30)

>  <InChI Key>
XDVGOGLXTJWEQW-UHFFFAOYSA-N

