
 CHEMBL566659

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.9714   -6.0531   -0.0106 C   0  0  0  0  0
    1.9888   -5.3066   -1.1849 C   0  0  0  0  0
    1.1783   -4.1763   -1.3057 C   0  0  0  0  0
    0.3439   -3.7750   -0.2499 C   0  0  0  0  0
   -0.4607   -2.6271   -0.3460 C   0  0  0  0  0
   -1.2604   -2.2077    0.7295 C   0  0  0  0  0
   -1.2882   -2.9826    1.8949 C   0  0  0  0  0
   -0.5040   -4.1334    1.9989 C   0  0  0  0  0
    0.3253   -4.5350    0.9414 C   0  0  0  0  0
    1.1422   -5.6723    1.0453 C   0  0  0  0  0
   -2.0709   -0.9293    0.6420 C   0  0  0  0  0
   -1.2724    0.2667    0.2812 N   0  0  0  0  0
   -0.1852    0.4823    1.2756 C   0  0  0  0  0
    0.7178    1.6134    0.9622 C   0  0  0  0  0
    1.4133    2.5176    0.7396 N   0  0  0  0  0
   -2.1470    1.4658    0.2269 C   0  0  0  0  0
   -3.2325    1.4007   -0.8309 C   0  0  0  0  0
   -2.8446    1.2166   -2.1731 C   0  0  0  0  0
   -3.7896    1.1700   -3.1992 C   0  0  0  0  0
   -5.1412    1.3150   -2.9055 C   0  0  0  0  0
   -5.5470    1.5051   -1.5858 C   0  0  0  0  0
   -4.6022    1.5489   -0.5529 C   0  0  0  0  0
   -5.2782    1.8075    1.2048 Br  0  0  0  0  0
    2.6046   -6.9313    0.0859 H   0  0  0  0  0
    2.6356   -5.6009   -2.0073 H   0  0  0  0  0
    1.2087   -3.6038   -2.2301 H   0  0  0  0  0
   -0.4469   -2.0305   -1.2574 H   0  0  0  0  0
   -1.9117   -2.6932    2.7379 H   0  0  0  0  0
   -0.5375   -4.7115    2.9198 H   0  0  0  0  0
    1.1435   -6.2676    1.9556 H   0  0  0  0  0
   -2.5940   -0.7579    1.5923 H   0  0  0  0  0
   -2.8442   -1.1164   -0.1132 H   0  0  0  0  0
    0.4593   -0.4020    1.3268 H   0  0  0  0  0
   -0.6086    0.6250    2.2782 H   0  0  0  0  0
   -1.5522    2.3520   -0.0302 H   0  0  0  0  0
   -2.5524    1.6646    1.2233 H   0  0  0  0  0
   -1.7895    1.1048   -2.4210 H   0  0  0  0  0
   -3.4678    1.0232   -4.2273 H   0  0  0  0  0
   -5.8795    1.2822   -3.7026 H   0  0  0  0  0
   -6.6070    1.6206   -1.3715 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  3  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL566659

>  <PubChem CID>
10451457

>  <Formula>
C20H17BrN2

>  <Molecular Weight>
365.274000

>  <IUPAC Name>
2-[(2-bromophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile

>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CN(CC#N)CC3=CC=CC=C3Br

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CN(CC#N)CC3=CC=CC=C3Br

>  <InChI Std. ID>
InChI=1S/C20H17BrN2/c21-20-8-4-3-7-19(20)15-23(12-11-22)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-10,13H,12,14-15H2

>  <InChI Key>
BBCVYROSBROFPG-UHFFFAOYSA-N

