
 CHEMBL576631

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.6825    1.6392   -0.0459 C   0  0  0  0  0
    3.0692    1.1830   -0.2782 C   0  0  0  0  0
    3.3707   -0.0596   -0.6050 N   0  0  0  0  0
    4.7288   -0.1762   -0.6694 N   0  0  0  0  0
    5.2460    0.9972   -0.3866 C   0  0  0  0  0
    4.2384    1.9190   -0.1724 N   0  0  0  0  0
    4.5538    3.2583    0.0663 C   0  0  0  0  0
    5.7907    3.6609    0.1382 N   0  0  0  0  0
    6.8038    2.7335   -0.0109 C   0  0  0  0  0
    6.6012    1.4218   -0.2778 C   0  0  0  0  0
    7.7644    0.4614   -0.4380 C   0  0  0  0  0
    8.7048    0.8152   -1.5966 C   0  0  0  0  0
    9.6790    1.8642   -1.2779 N   0  0  0  0  0
    9.0678    3.1852   -1.0984 C   0  0  0  0  0
    8.1959    3.3079    0.1557 C   0  0  0  0  0
    3.4407    4.2573    0.2293 C   0  0  0  0  0
    2.9064    4.4038    1.6368 C   0  0  0  0  0
    3.7275    4.2541    2.7644 C   0  0  0  0  0
    3.2154    4.4458    4.0493 C   0  0  0  0  0
    1.8822    4.8070    4.2243 C   0  0  0  0  0
    1.0612    4.9857    3.1141 C   0  0  0  0  0
    1.5715    4.7945    1.8286 C   0  0  0  0  0
    0.9933    0.7909   -0.1281 H   0  0  0  0  0
    1.3682    2.3725   -0.7918 H   0  0  0  0  0
    1.5619    2.0430    0.9603 H   0  0  0  0  0
    8.3178    0.3809    0.5067 H   0  0  0  0  0
    7.3716   -0.5460   -0.6288 H   0  0  0  0  0
    9.2821   -0.0857   -1.8377 H   0  0  0  0  0
    8.1417    1.0711   -2.5029 H   0  0  0  0  0
   10.3495    1.9226   -2.0456 H   0  0  0  0  0
    8.5144    3.4821   -1.9981 H   0  0  0  0  0
    9.8927    3.9008   -0.9952 H   0  0  0  0  0
    8.6886    2.8507    1.0236 H   0  0  0  0  0
    8.1129    4.3758    0.4001 H   0  0  0  0  0
    2.6417    4.0501   -0.4856 H   0  0  0  0  0
    3.8378    5.2406   -0.0589 H   0  0  0  0  0
    4.7820    4.0032    2.6636 H   0  0  0  0  0
    3.8635    4.3248    4.9139 H   0  0  0  0  0
    1.4880    4.9625    5.2252 H   0  0  0  0  0
    0.0248    5.2844    3.2495 H   0  0  0  0  0
    0.9157    4.9587    0.9759 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  6  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  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>
CHEMBL576631

>  <PubChem CID>
45484663

>  <Formula>
C17H19N5

>  <Molecular Weight>
293.374000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN=C2N1C(=NC3=C2CCNCC3)CC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=NN=C2N1C(=NC3=C2CCNCC3)CC4=CC=CC=C4

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

>  <InChI Key>
BNWRHXNSEMHGSE-UHFFFAOYSA-N

