
 CHEMBL484203

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.9938   -0.8736    1.1985 C   0  0  0  0  0
    2.3902   -0.1535    0.0041 C   0  0  0  0  0
    2.9021    1.2871   -0.1650 C   0  0  0  0  0
    4.3560    1.4783   -0.3924 N   0  0  0  0  0
    4.8416    0.6506   -1.5141 C   0  0  0  0  0
    6.3499    0.7014   -1.8105 C   0  0  0  0  0
    7.2219    0.2164   -0.6490 C   0  0  0  0  0
    8.6942    0.2017   -1.0613 C   0  0  0  0  0
    9.5738   -0.2721   -0.0164 N   0  0  0  0  0
    9.7068   -1.5440    0.4544 C   0  0  0  0  0
   10.7275   -1.4508    1.3742 C   0  0  0  0  0
   11.1735   -0.1559    1.4181 N   0  0  0  0  0
   10.4614    0.5572    0.5559 N   0  0  0  0  0
   11.3312   -2.4895    2.2293 C   0  0  0  0  0
    4.7204    2.9253   -0.5310 C   0  0  0  0  0
    4.2851    3.7772    0.6827 C   0  0  0  0  0
    4.7926    5.2183    0.5678 C   0  0  0  0  0
    4.4444    5.8415   -0.7576 C   0  0  0  0  0
    4.2137    5.0896   -1.8462 C   0  0  0  0  0
    4.2645    3.5895   -1.8609 C   0  0  0  0  0
    4.2613    7.2541   -0.8488 C   0  0  0  0  0
    4.0433    8.4304   -0.9326 C   0  0  0  0  0
    3.7307    9.8556   -1.0441 C   0  0  0  0  0
    2.5868   -1.8878    1.2666 H   0  0  0  0  0
    2.7513   -0.3516    2.1297 H   0  0  0  0  0
    4.0816   -0.9509    1.1181 H   0  0  0  0  0
    1.3021   -0.1116    0.1427 H   0  0  0  0  0
    2.5480   -0.7373   -0.9087 H   0  0  0  0  0
    2.6118    1.8072    0.7540 H   0  0  0  0  0
    2.3259    1.7376   -0.9806 H   0  0  0  0  0
    4.2968    0.8999   -2.4332 H   0  0  0  0  0
    4.6258   -0.4029   -1.3054 H   0  0  0  0  0
    6.6576    1.7071   -2.1155 H   0  0  0  0  0
    6.5361    0.0571   -2.6800 H   0  0  0  0  0
    6.9085   -0.7918   -0.3507 H   0  0  0  0  0
    7.0895    0.8616    0.2274 H   0  0  0  0  0
    9.0215    1.2084   -1.3470 H   0  0  0  0  0
    8.8505   -0.4543   -1.9258 H   0  0  0  0  0
    9.0952   -2.3659    0.1147 H   0  0  0  0  0
   10.9625   -3.4856    1.9653 H   0  0  0  0  0
   11.0899   -2.3027    3.2802 H   0  0  0  0  0
   12.4202   -2.4906    2.1204 H   0  0  0  0  0
    5.8176    2.9731   -0.5123 H   0  0  0  0  0
    4.6646    3.3352    1.6121 H   0  0  0  0  0
    3.1922    3.8168    0.7618 H   0  0  0  0  0
    5.8817    5.2448    0.6989 H   0  0  0  0  0
    4.3569    5.8030    1.3876 H   0  0  0  0  0
    3.9319    5.5675   -2.7826 H   0  0  0  0  0
    3.2624    3.2495   -2.1416 H   0  0  0  0  0
    4.9347    3.2777   -2.6709 H   0  0  0  0  0
    3.3478   10.2451   -0.0961 H   0  0  0  0  0
    2.9686   10.0265   -1.8109 H   0  0  0  0  0
    4.6199   10.4315   -1.3159 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 15  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  3  0  0  0
 22 23  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL484203

>  <PubChem CID>
25139335

>  <Formula>
C19H30N4

>  <Molecular Weight>
314.477000

>  <IUPAC Name>
N-[4-(4-methyltriazol-1-yl)butyl]-N-propyl-4-prop-1-ynylcyclohex-3-en-1-amine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN(CCCCN1C=C(N=N1)C)C2CCC(=CC2)C#CC

>  <Isomeric SMILES>
CCCN(CCCCN1C=C(N=N1)C)C2CCC(=CC2)C#CC

>  <InChI Std. ID>
InChI=1S/C19H30N4/c1-4-8-18-9-11-19(12-10-18)22(13-5-2)14-6-7-15-23-16-17(3)20-21-23/h9,16,19H,5-7,10-15H2,1-3H3

>  <InChI Key>
CDKQNHRWVCQEIG-UHFFFAOYSA-N

