
 CHEMBL457006

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.6847   -1.3628    1.7809 C   0  0  0  0  0
    2.9468   -1.0723    1.0978 N   0  0  0  0  0
    2.7022   -0.8894   -0.3355 C   0  0  0  0  0
    3.5770    0.1189    1.6978 C   0  0  0  0  0
    4.9640    0.4067    1.1642 C   0  0  0  0  0
    5.2329    1.5985    0.4834 C   0  0  0  0  0
    6.5081    1.8497   -0.0366 C   0  0  0  0  0
    7.5585    0.9265    0.1153 C   0  0  0  0  0
    7.2782   -0.2546    0.8214 C   0  0  0  0  0
    6.0015   -0.5160    1.3338 C   0  0  0  0  0
    8.8960    1.1839   -0.4677 C   0  0  0  0  0
    9.4618    2.4720   -0.4832 C   0  0  0  0  0
   10.7165    2.7147   -1.0560 C   0  0  0  0  0
   11.4556    1.6692   -1.6164 C   0  0  0  0  0
   10.9083    0.3810   -1.6067 C   0  0  0  0  0
    9.6486    0.1467   -1.0445 C   0  0  0  0  0
   12.8161    1.9147   -2.2347 C   0  0  0  0  0
   13.7958    2.5355   -1.3245 N   0  0  0  0  0
   14.0482    1.7575   -0.1016 C   0  0  0  0  0
   14.8179    0.4579   -0.3403 C   0  0  0  0  0
   16.1292    0.7241   -1.0723 C   0  0  0  0  0
   15.9027    1.5683   -2.3218 C   0  0  0  0  0
   15.0639    2.8158   -2.0183 C   0  0  0  0  0
    1.8572   -1.5536    2.8457 H   0  0  0  0  0
    1.2251   -2.2689    1.3720 H   0  0  0  0  0
    0.9662   -0.5407    1.6889 H   0  0  0  0  0
    2.2137   -1.7760   -0.7560 H   0  0  0  0  0
    3.6397   -0.7723   -0.8897 H   0  0  0  0  0
    2.0668   -0.0199   -0.5395 H   0  0  0  0  0
    3.6829   -0.0273    2.7817 H   0  0  0  0  0
    2.9330    1.0002    1.5702 H   0  0  0  0  0
    4.4492    2.3369    0.3346 H   0  0  0  0  0
    6.6648    2.7750   -0.5876 H   0  0  0  0  0
    8.0561   -0.9966    0.9843 H   0  0  0  0  0
    5.8137   -1.4529    1.8548 H   0  0  0  0  0
    8.9324    3.3102   -0.0343 H   0  0  0  0  0
   11.1239    3.7226   -1.0471 H   0  0  0  0  0
   11.4565   -0.4545   -2.0366 H   0  0  0  0  0
    9.2535   -0.8660   -1.0784 H   0  0  0  0  0
   12.6517    2.5799   -3.0936 H   0  0  0  0  0
   13.1986    0.9752   -2.6518 H   0  0  0  0  0
   13.1178    1.5436    0.4348 H   0  0  0  0  0
   14.6269    2.3873    0.5874 H   0  0  0  0  0
   15.0275   -0.0252    0.6216 H   0  0  0  0  0
   14.2061   -0.2460   -0.9174 H   0  0  0  0  0
   16.8166    1.2509   -0.3996 H   0  0  0  0  0
   16.6075   -0.2241   -1.3398 H   0  0  0  0  0
   16.8706    1.8704   -2.7373 H   0  0  0  0  0
   15.4112    0.9605   -3.0908 H   0  0  0  0  0
   15.6564    3.4952   -1.3912 H   0  0  0  0  0
   14.8755    3.3689   -2.9471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL457006

>  <PubChem CID>
44588216

>  <Formula>
C21H28N2

>  <Molecular Weight>
308.469000

>  <IUPAC Name>
N,N-dimethyl-1-[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methanamine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN(C)CC1=CC=C(C=C1)C2=CC=C(C=C2)CN3CCCCC3

>  <Isomeric SMILES>
CN(C)CC1=CC=C(C=C1)C2=CC=C(C=C2)CN3CCCCC3

>  <InChI Std. ID>
InChI=1S/C21H28N2/c1-22(2)16-18-6-10-20(11-7-18)21-12-8-19(9-13-21)17-23-14-4-3-5-15-23/h6-13H,3-5,14-17H2,1-2H3

>  <InChI Key>
AQLATWYNLVIGGU-UHFFFAOYSA-N

