
 CHEMBL131120

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.0574   -0.3065   -1.0411 C   0  0  0  0  0
    2.4970   -0.0986   -0.5914 C   0  0  0  0  0
    2.9971    1.3049   -0.9640 C   0  0  0  0  0
    4.3389    1.6299   -0.4481 N   0  0  0  0  0
    5.3797    0.6485   -0.8054 C   0  0  0  0  0
    5.5870    0.3887   -2.3040 C   0  0  0  0  0
    6.6650   -0.6617   -2.5333 C   0  0  0  0  0
    4.7503    3.0051   -0.8046 C   0  0  0  0  0
    3.9492    4.0866   -0.0565 C   0  0  0  0  0
    4.4619    5.4874   -0.3426 C   0  0  0  0  0
    5.4307    6.0510    0.5221 C   0  0  0  0  0
    5.8310    7.3591    0.1944 C   0  0  0  0  0
    6.7104    8.1636    0.8135 N   0  0  0  0  0
    6.6634    9.2664    0.0577 N   0  0  0  0  0
    5.8569    9.2932   -1.0094 N   0  0  0  0  0
    5.2889    8.0766   -0.9645 C   0  0  0  0  0
    4.3389    7.5036   -1.8250 C   0  0  0  0  0
    3.9491    6.1943   -1.4755 C   0  0  0  0  0
    0.7269   -1.3207   -0.7964 H   0  0  0  0  0
    0.9612   -0.1693   -2.1229 H   0  0  0  0  0
    0.3851    0.3992   -0.5433 H   0  0  0  0  0
    3.1141   -0.8709   -1.0631 H   0  0  0  0  0
    2.5588   -0.2441    0.4936 H   0  0  0  0  0
    2.2749    2.0136   -0.5444 H   0  0  0  0  0
    2.9591    1.4303   -2.0533 H   0  0  0  0  0
    5.1588   -0.2994   -0.2994 H   0  0  0  0  0
    6.3330    0.9677   -0.3629 H   0  0  0  0  0
    5.8771    1.3120   -2.8171 H   0  0  0  0  0
    4.6610    0.0340   -2.7688 H   0  0  0  0  0
    7.6311   -0.3240   -2.1451 H   0  0  0  0  0
    6.7786   -0.8609   -3.6036 H   0  0  0  0  0
    6.4058   -1.6042   -2.0398 H   0  0  0  0  0
    4.6798    3.1647   -1.8883 H   0  0  0  0  0
    5.8074    3.1432   -0.5398 H   0  0  0  0  0
    3.9899    3.9025    1.0250 H   0  0  0  0  0
    2.8880    4.0535   -0.3281 H   0  0  0  0  0
    5.8335    5.5314    1.3818 H   0  0  0  0  0
    7.2343   10.0749    0.2916 H   0  0  0  0  0
    3.9368    8.0306   -2.6796 H   0  0  0  0  0
    3.2060    5.7041   -2.1069 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  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 18  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL131120

>  <PubChem CID>
10399692

>  <Formula>
C14H22N4

>  <Molecular Weight>
246.358000

>  <IUPAC Name>
N-[2-(2H-benzotriazol-5-yl)ethyl]-N-propylpropan-1-amine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN(CCC)CCC1=CC2=NNN=C2C=C1

>  <Isomeric SMILES>
CCCN(CCC)CCC1=CC2=NNN=C2C=C1

>  <InChI Std. ID>
InChI=1S/C14H22N4/c1-3-8-18(9-4-2)10-7-12-5-6-13-14(11-12)16-17-15-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,15,16,17)

>  <InChI Key>
FDQPYJACWKLJIS-UHFFFAOYSA-N

