
 CHEMBL296304

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.8473   -0.9193   -0.2096 C   0  0  0  0  0
    3.1752   -0.3192   -0.0611 N   0  0  0  0  0
    3.1092    0.7704    0.9223 C   0  0  0  0  0
    4.4177    1.5552    1.0550 C   0  0  0  0  0
    4.9678    1.9886   -0.3261 C   0  0  0  0  0
    6.3425    2.6954   -0.1811 C   0  0  0  0  0
    7.4788    1.7724    0.2713 C   0  0  0  0  0
    7.5867    0.5130   -0.5792 C   0  0  0  0  0
    6.2541   -0.2239   -0.6756 C   0  0  0  0  0
    5.1608    0.7200   -1.1992 C   0  0  0  0  0
    3.7894    0.0367   -1.3640 C   0  0  0  0  0
    2.9740    0.9503   -2.3085 C   0  0  0  0  0
    2.9648    2.4031   -1.8910 C   0  0  0  0  0
    3.9073    2.9178   -0.9693 C   0  0  0  0  0
    3.7591    4.2521   -0.5477 C   0  0  0  0  0
    2.7346    5.0615   -1.0571 C   0  0  0  0  0
    1.8588    4.5588   -2.0179 C   0  0  0  0  0
    1.9764    3.2371   -2.4364 C   0  0  0  0  0
    2.5596    6.3967   -0.5626 C   0  0  0  0  0
    2.4034    7.4686   -0.1514 N   0  0  0  0  0
    1.5099   -1.3406    0.7439 H   0  0  0  0  0
    1.8634   -1.7412   -0.9326 H   0  0  0  0  0
    1.0926   -0.1908   -0.5305 H   0  0  0  0  0
    2.8733    0.3471    1.9073 H   0  0  0  0  0
    2.2904    1.4633    0.6910 H   0  0  0  0  0
    5.1426    0.9339    1.5930 H   0  0  0  0  0
    4.2456    2.4286    1.6974 H   0  0  0  0  0
    6.2834    3.5261    0.5318 H   0  0  0  0  0
    6.6230    3.1386   -1.1467 H   0  0  0  0  0
    7.3352    1.4929    1.3213 H   0  0  0  0  0
    8.4272    2.3212    0.2266 H   0  0  0  0  0
    7.9243    0.7855   -1.5873 H   0  0  0  0  0
    8.3500   -0.1529   -0.1610 H   0  0  0  0  0
    5.9931   -0.6492    0.2993 H   0  0  0  0  0
    6.3668   -1.0728   -1.3611 H   0  0  0  0  0
    5.5016    1.0371   -2.1981 H   0  0  0  0  0
    3.9462   -0.9095   -1.8996 H   0  0  0  0  0
    3.4242    0.9045   -3.3106 H   0  0  0  0  0
    1.9506    0.5779   -2.4221 H   0  0  0  0  0
    4.4162    4.6617    0.2165 H   0  0  0  0  0
    1.0642    5.1802   -2.4260 H   0  0  0  0  0
    1.2713    2.8448   -3.1670 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL296304

>  <PubChem CID>
44293140

>  <Formula>
C18H22N2

>  <Molecular Weight>
266.388000

>  <IUPAC Name>


>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)C#N

>  <Isomeric SMILES>
CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C18H22N2/c1-20-9-8-18-7-3-2-4-15(18)17(20)11-14-6-5-13(12-19)10-16(14)18/h5-6,10,15,17H,2-4,7-9,11H2,1H3/t15-,17+,18+/m0/s1

>  <InChI Key>
AGLRKZPEAXCOCK-CGTJXYLNSA-N

