
 CHEMBL565547

 41 44  0  0  0  0  0  0  0  0999 V2000
    2.1344   -2.6902   -0.0136 C   0  0  0  0  0
    3.2313   -1.7017   -0.0382 C   0  0  0  0  0
    3.0114   -0.3804   -0.0457 N   0  0  0  0  0
    4.2762    0.0959   -0.0877 N   0  0  0  0  0
    4.6487    1.4315   -0.1079 C   0  0  0  0  0
    5.9068    1.7753   -0.1333 N   0  0  0  0  0
    6.8558    0.7584   -0.1271 C   0  0  0  0  0
    6.5686   -0.5710   -0.0915 C   0  0  0  0  0
    5.1881   -0.9246   -0.0779 C   0  0  0  0  0
    4.5520   -2.0766   -0.0550 N   0  0  0  0  0
    7.6687   -1.6135   -0.0663 C   0  0  0  0  0
    8.5526   -1.6063   -1.3182 C   0  0  0  0  0
    9.5948   -0.5747   -1.3069 N   0  0  0  0  0
    9.0625    0.7886   -1.4071 C   0  0  0  0  0
    8.2878    1.2554   -0.1681 C   0  0  0  0  0
    3.5288    2.4328   -0.1084 C   0  0  0  0  0
    3.0521    2.7817   -1.4989 C   0  0  0  0  0
    3.8712    3.5200   -2.3653 C   0  0  0  0  0
    3.4270    3.8547   -3.6455 C   0  0  0  0  0
    2.1619    3.4557   -4.0712 C   0  0  0  0  0
    1.3425    2.7164   -3.2200 C   0  0  0  0  0
    1.7863    2.3775   -1.9406 C   0  0  0  0  0
    1.4203   -2.4574    0.7823 H   0  0  0  0  0
    2.5221   -3.6983    0.1637 H   0  0  0  0  0
    1.6019   -2.6928   -0.9696 H   0  0  0  0  0
    8.2740   -1.5000    0.8427 H   0  0  0  0  0
    7.2133   -2.6096    0.0142 H   0  0  0  0  0
    9.0685   -2.5734   -1.3619 H   0  0  0  0  0
    7.9488   -1.5379   -2.2318 H   0  0  0  0  0
   10.2131   -0.7361   -2.1032 H   0  0  0  0  0
    8.4619    0.9038   -2.3181 H   0  0  0  0  0
    9.9265    1.4541   -1.5231 H   0  0  0  0  0
    8.8117    0.9740    0.7543 H   0  0  0  0  0
    8.2823    2.3539   -0.1754 H   0  0  0  0  0
    3.8928    3.3525    0.3686 H   0  0  0  0  0
    2.6968    2.0910    0.5177 H   0  0  0  0  0
    4.8614    3.8417   -2.0459 H   0  0  0  0  0
    4.0679    4.4297   -4.3093 H   0  0  0  0  0
    1.8142    3.7205   -5.0662 H   0  0  0  0  0
    0.3562    2.4036   -3.5520 H   0  0  0  0  0
    1.1355    1.7963   -1.2907 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2 10  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL565547

>  <PubChem CID>
44622849

>  <Formula>
C17H19N5

>  <Molecular Weight>
293.374000

>  <IUPAC Name>
5-benzyl-2-methyl-8,9,10,11-tetrahydro-7H-[1,2,4]triazolo[2,3]pyrimido[2,3-a]azepine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN2C(=NC3=C(C2=N1)CCNCC3)CC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=NN2C(=NC3=C(C2=N1)CCNCC3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H19N5/c1-12-19-17-14-7-9-18-10-8-15(14)20-16(22(17)21-12)11-13-5-3-2-4-6-13/h2-6,18H,7-11H2,1H3

>  <InChI Key>
QGJVXXSJZAPJME-UHFFFAOYSA-N

