
 CHEMBL565630

 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.3197    0.0736    1.2893 C   0  0  0  0  0
   -0.2864   -0.4932    2.0344 C   0  0  0  0  0
    1.0119   -0.5262    1.5216 C   0  0  0  0  0
    1.2866    0.0033    0.2533 C   0  0  0  0  0
    0.2371    0.5703   -0.4874 C   0  0  0  0  0
   -1.0584    0.6052    0.0288 C   0  0  0  0  0
    2.6894   -0.0121   -0.3132 C   0  0  0  0  0
    3.2884   -1.3553   -0.4855 N   0  0  0  0  0
    2.4171   -2.2729   -1.2655 C   0  0  0  0  0
    2.0584   -1.8278   -2.6301 C   0  0  0  0  0
    1.7916   -1.4542   -3.6944 N   0  0  0  0  0
    4.6253   -1.1865   -1.0959 C   0  0  0  0  0
    5.3916   -2.4741   -1.3075 C   0  0  0  0  0
    5.7973   -2.8478   -2.5989 C   0  0  0  0  0
    6.4992   -4.0362   -2.7982 C   0  0  0  0  0
    6.8067   -4.8642   -1.7216 C   0  0  0  0  0
    6.4147   -4.4983   -0.4337 C   0  0  0  0  0
    5.7143   -3.3078   -0.2266 C   0  0  0  0  0
    6.9863   -4.4827   -4.3870 Cl  0  0  0  0  0
   -2.3292    0.1026    1.6912 H   0  0  0  0  0
   -0.4927   -0.9081    3.0175 H   0  0  0  0  0
    1.8103   -0.9712    2.1115 H   0  0  0  0  0
    0.4204    0.9902   -1.4751 H   0  0  0  0  0
   -1.8623    1.0489   -0.5534 H   0  0  0  0  0
    3.3143    0.5711    0.3770 H   0  0  0  0  0
    2.7008    0.5386   -1.2637 H   0  0  0  0  0
    1.4979   -2.4660   -0.6997 H   0  0  0  0  0
    2.8869   -3.2617   -1.3279 H   0  0  0  0  0
    5.2443   -0.5586   -0.4403 H   0  0  0  0  0
    4.5507   -0.6444   -2.0482 H   0  0  0  0  0
    5.5642   -2.2148   -3.4529 H   0  0  0  0  0
    7.3502   -5.7919   -1.8788 H   0  0  0  0  0
    6.6538   -5.1419    0.4093 H   0  0  0  0  0
    5.4102   -3.0336    0.7822 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  3  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL565630

>  <PubChem CID>
10423292

>  <Formula>
C16H15ClN2

>  <Molecular Weight>
270.760000

>  <IUPAC Name>
2-[benzyl-[(3-chlorophenyl)methyl]amino]acetonitrile

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C16H15ClN2/c17-16-8-4-7-15(11-16)13-19(10-9-18)12-14-5-2-1-3-6-14/h1-8,11H,10,12-13H2

>  <InChI Key>
DNSQESMZEDAMPW-UHFFFAOYSA-N

