
 CHEMBL576844

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.8356    3.3860    1.7507 C   0  0  0  0  0
   -0.4194    3.7288    2.2449 C   0  0  0  0  0
   -1.5253    2.9247    1.9618 C   0  0  0  0  0
   -1.3897    1.7652    1.1812 C   0  0  0  0  0
   -2.4904    0.9387    0.8947 C   0  0  0  0  0
   -2.3442   -0.2215    0.1192 C   0  0  0  0  0
   -1.0768   -0.5480   -0.3792 C   0  0  0  0  0
    0.0247    0.2644   -0.1038 C   0  0  0  0  0
   -0.1148    1.4205    0.6770 C   0  0  0  0  0
    0.9874    2.2395    0.9700 C   0  0  0  0  0
   -3.5271   -1.1215   -0.1615 C   0  0  0  0  0
   -4.6137   -0.4936   -0.9437 N   0  0  0  0  0
   -4.1392    0.0360   -2.2492 C   0  0  0  0  0
   -3.5680   -0.9596   -3.1837 C   0  0  0  0  0
   -3.1274   -1.7637   -3.8930 N   0  0  0  0  0
   -5.7040   -1.4811   -1.0969 C   0  0  0  0  0
   -6.9185   -0.9708   -1.8421 C   0  0  0  0  0
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  -10.8461    0.6360   -4.2526 I   0  0  0  0  0
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   -0.9322   -1.4412   -0.9846 H   0  0  0  0  0
    0.9975   -0.0169   -0.5016 H   0  0  0  0  0
    1.9759    1.9870    0.5929 H   0  0  0  0  0
   -3.9209   -1.4319    0.8162 H   0  0  0  0  0
   -3.1799   -2.0435   -0.6472 H   0  0  0  0  0
   -3.3991    0.8261   -2.0749 H   0  0  0  0  0
   -4.9610    0.5615   -2.7503 H   0  0  0  0  0
   -6.0556   -1.7872   -0.1019 H   0  0  0  0  0
   -5.3353   -2.3973   -1.5776 H   0  0  0  0  0
   -6.7651   -2.4279   -3.4429 H   0  0  0  0  0
   -8.7404   -1.6186   -4.6514 H   0  0  0  0  0
   -9.3471    1.4124   -1.6375 H   0  0  0  0  0
   -7.3637    0.5993   -0.4228 H   0  0  0  0  0
  1  2  2  0  0  0
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  1 24  1  0  0  0
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  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
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  8 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL576844

>  <PubChem CID>
44473503

>  <Formula>
C20H17IN2

>  <Molecular Weight>
412.274000

>  <IUPAC Name>
2-[(4-iodophenyl)methyl-(naphthalen-2-ylmethyl)amino]acetonitrile

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CN(CC#N)CC3=CC=C(C=C3)I

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CN(CC#N)CC3=CC=C(C=C3)I

>  <InChI Std. ID>
InChI=1S/C20H17IN2/c21-20-9-6-16(7-10-20)14-23(12-11-22)15-17-5-8-18-3-1-2-4-19(18)13-17/h1-10,13H,12,14-15H2

>  <InChI Key>
APMBMWLDUSKEIX-UHFFFAOYSA-N

