
 CHEMBL565429

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.2448    0.8050   -4.9776 C   0  0  0  0  0
    3.4723    1.0891   -4.3847 C   0  0  0  0  0
    3.6942    0.7614   -3.0458 C   0  0  0  0  0
    2.6961    0.1300   -2.2858 C   0  0  0  0  0
    1.4540   -0.1200   -2.8890 C   0  0  0  0  0
    1.2334    0.2090   -4.2281 C   0  0  0  0  0
    2.9652   -0.2926   -0.8523 C   0  0  0  0  0
    3.5438   -1.6470   -0.6589 N   0  0  0  0  0
    2.6474   -2.7275   -1.1363 C   0  0  0  0  0
    1.3134   -2.7529   -0.4842 C   0  0  0  0  0
    0.2570   -2.7598    0.0079 N   0  0  0  0  0
    4.8877   -1.7294   -1.2617 C   0  0  0  0  0
    5.6735   -2.9873   -0.9832 C   0  0  0  0  0
    5.6954   -3.6338    0.2539 C   0  0  0  0  0
    6.4743   -4.7897    0.4317 C   0  0  0  0  0
    6.4995   -5.4934    1.6493 C   0  0  0  0  0
    7.2834   -6.6387    1.7868 C   0  0  0  0  0
    8.0475   -7.0837    0.7140 C   0  0  0  0  0
    8.0215   -6.3831   -0.4941 C   0  0  0  0  0
    7.2463   -5.2443   -0.6591 C   0  0  0  0  0
    7.2571   -4.6153   -1.8441 N   0  0  0  0  0
    6.4875   -3.5142   -1.9803 C   0  0  0  0  0
    2.0729    1.0557   -6.0213 H   0  0  0  0  0
    4.2582    1.5648   -4.9661 H   0  0  0  0  0
    4.6599    0.9940   -2.6020 H   0  0  0  0  0
    0.6434   -0.5747   -2.3230 H   0  0  0  0  0
    0.2699   -0.0006   -4.6865 H   0  0  0  0  0
    2.0396   -0.1954   -0.2705 H   0  0  0  0  0
    3.6359    0.4451   -0.3901 H   0  0  0  0  0
    3.1044   -3.7018   -0.9239 H   0  0  0  0  0
    2.5324   -2.6883   -2.2250 H   0  0  0  0  0
    5.5030   -0.9004   -0.8883 H   0  0  0  0  0
    4.8130   -1.6160   -2.3497 H   0  0  0  0  0
    5.0981   -3.2455    1.0764 H   0  0  0  0  0
    5.9051   -5.1547    2.4947 H   0  0  0  0  0
    7.2976   -7.1821    2.7282 H   0  0  0  0  0
    8.6640   -7.9737    0.8096 H   0  0  0  0  0
    8.6210   -6.7342   -1.3308 H   0  0  0  0  0
    6.5507   -3.0494   -2.9618 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  3  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
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 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL565429

>  <PubChem CID>
44473505

>  <Formula>
C19H17N3

>  <Molecular Weight>
287.366000

>  <IUPAC Name>
2-[benzyl(quinolin-3-ylmethyl)amino]acetonitrile

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(CC#N)CC2=CC3=CC=CC=C3N=C2

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CC#N)CC2=CC3=CC=CC=C3N=C2

>  <InChI Std. ID>
InChI=1S/C19H17N3/c20-10-11-22(14-16-6-2-1-3-7-16)15-17-12-18-8-4-5-9-19(18)21-13-17/h1-9,12-13H,11,14-15H2

>  <InChI Key>
ALHOXXIFANNIRJ-UHFFFAOYSA-N

