
 CHEMBL165022

 43 43  0  0  0  0  0  0  0  0999 V2000
    8.0140   -0.4809    1.0466 C   0  0  0  0  0
    6.5292   -0.3125    0.7518 C   0  0  0  0  0
    6.1544    1.1745    0.6590 C   0  0  0  0  0
    4.7489    1.3942    0.2565 N   0  0  0  0  0
    3.8265    1.0808    1.3672 C   0  0  0  0  0
    2.3913    0.7974    0.9038 C   0  0  0  0  0
    1.5078    0.4139    2.0842 C   0  0  0  0  0
    4.5168    2.7537   -0.3063 C   0  0  0  0  0
    5.1071    2.8608   -1.7293 C   0  0  0  0  0
    4.8416    4.2333   -2.3454 C   0  0  0  0  0
    5.3591    5.3472   -1.4483 C   0  0  0  0  0
    6.2635    6.2726   -1.8443 C   0  0  0  0  0
    6.8124    6.2228   -3.1696 C   0  0  0  0  0
    7.2750    6.2119   -4.2785 C   0  0  0  0  0
    6.6442    7.3791   -1.0647 C   0  0  0  0  0
    6.9664    8.3157   -0.4049 C   0  0  0  0  0
    4.7299    5.2919   -0.0749 C   0  0  0  0  0
    4.9948    3.9301    0.5792 C   0  0  0  0  0
    8.2612   -1.5408    1.1609 H   0  0  0  0  0
    8.2906    0.0346    1.9720 H   0  0  0  0  0
    8.6235   -0.0759    0.2323 H   0  0  0  0  0
    5.9678   -0.8151    1.5453 H   0  0  0  0  0
    6.2901   -0.8213   -0.1897 H   0  0  0  0  0
    6.8346    1.6164   -0.0750 H   0  0  0  0  0
    6.3652    1.6699    1.6156 H   0  0  0  0  0
    3.8331    1.8739    2.1233 H   0  0  0  0  0
    4.1585    0.1759    1.8870 H   0  0  0  0  0
    2.3909   -0.0219    0.1749 H   0  0  0  0  0
    1.9471    1.6697    0.4150 H   0  0  0  0  0
    1.9001   -0.4683    2.6003 H   0  0  0  0  0
    0.4934    0.1837    1.7419 H   0  0  0  0  0
    1.4450    1.2338    2.8058 H   0  0  0  0  0
    3.4362    2.8820   -0.4470 H   0  0  0  0  0
    4.6650    2.0896   -2.3733 H   0  0  0  0  0
    6.1899    2.6906   -1.7318 H   0  0  0  0  0
    5.2759    4.2494   -3.3492 H   0  0  0  0  0
    3.7609    4.3722   -2.4852 H   0  0  0  0  0
    7.6813    6.2126   -5.2622 H   0  0  0  0  0
    7.2567    9.1553    0.1823 H   0  0  0  0  0
    5.1027    6.0766    0.5914 H   0  0  0  0  0
    3.6487    5.4534   -0.1709 H   0  0  0  0  0
    6.0695    3.8480    0.7812 H   0  0  0  0  0
    4.4830    3.9087    1.5465 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 18  1  0  0  0
  8  9  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
 10 37  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  3  0  0  0
 14 38  1  0  0  0
 15 16  3  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL165022

>  <PubChem CID>
10824155

>  <Formula>
C17H25N

>  <Molecular Weight>
243.394000

>  <IUPAC Name>
4-penta-1,4-diyn-3-ylidene-N,N-dipropylcyclohexan-1-amine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCCN(CCC)C1CCC(=C(C#C)C#C)CC1

>  <Isomeric SMILES>
CCCN(CCC)C1CCC(=C(C#C)C#C)CC1

>  <InChI Std. ID>
InChI=1S/C17H25N/c1-5-13-18(14-6-2)17-11-9-16(10-12-17)15(7-3)8-4/h3-4,17H,5-6,9-14H2,1-2H3

>  <InChI Key>
CFCGTXOJJUJIIE-UHFFFAOYSA-N

