
 CHEMBL3286561

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.7159   -0.7841    0.0240 C   0  0  0  0  0
    3.1663   -0.7246   -0.0743 N   0  0  0  0  0
    3.7090    0.5752   -0.0391 C   0  0  0  0  0
    2.8678    1.6199    0.0480 N   0  0  0  0  0
    3.3965    2.8555    0.0743 C   0  0  0  0  0
    4.7124    3.1186    0.0363 N   0  0  0  0  0
    5.5451    2.0617   -0.0645 C   0  0  0  0  0
    5.0900    0.7485   -0.1237 C   0  0  0  0  0
    6.0574   -0.3960   -0.2850 C   0  0  0  0  0
    6.8766   -0.3161   -1.5810 C   0  0  0  0  0
    8.0426    0.5707   -1.5007 N   0  0  0  0  0
    7.6786    1.9911   -1.4236 C   0  0  0  0  0
    7.0135    2.3936   -0.1063 C   0  0  0  0  0
    2.4467    4.0229    0.1796 C   0  0  0  0  0
    1.9370    4.5220   -1.1532 C   0  0  0  0  0
    2.6076    5.5481   -1.8340 C   0  0  0  0  0
    2.1328    6.0095   -3.0629 C   0  0  0  0  0
    0.9897    5.4456   -3.6266 C   0  0  0  0  0
    0.3238    4.4148   -2.9660 C   0  0  0  0  0
    0.7966    3.9519   -1.7371 C   0  0  0  0  0
    1.4001   -1.8309   -0.0294 H   0  0  0  0  0
    1.2328   -0.2552   -0.8048 H   0  0  0  0  0
    1.3605   -0.3807    0.9787 H   0  0  0  0  0
    3.6050   -1.2792    0.6554 H   0  0  0  0  0
    6.7142   -0.4447    0.5934 H   0  0  0  0  0
    5.5305   -1.3562   -0.2997 H   0  0  0  0  0
    7.2693   -1.3207   -1.7801 H   0  0  0  0  0
    6.2461   -0.0548   -2.4396 H   0  0  0  0  0
    8.6047    0.4337   -2.3424 H   0  0  0  0  0
    7.0686    2.2822   -2.2880 H   0  0  0  0  0
    8.6166    2.5546   -1.5022 H   0  0  0  0  0
    7.5224    1.9394    0.7529 H   0  0  0  0  0
    7.1302    3.4784    0.0167 H   0  0  0  0  0
    2.9421    4.8442    0.7135 H   0  0  0  0  0
    1.5958    3.7379    0.8117 H   0  0  0  0  0
    3.5066    5.9906   -1.4101 H   0  0  0  0  0
    2.6575    6.8073   -3.5820 H   0  0  0  0  0
    0.6216    5.8046   -4.5840 H   0  0  0  0  0
   -0.5619    3.9677   -3.4095 H   0  0  0  0  0
    0.2744    3.1385   -1.2373 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3286561

>  <PubChem CID>
25070909

>  <Formula>
C16H20N4

>  <Molecular Weight>
268.364000

>  <IUPAC Name>
2-benzyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNC1=NC(=NC2=C1CCNCC2)CC3=CC=CC=C3

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1CCNCC2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C16H20N4/c1-17-16-13-7-9-18-10-8-14(13)19-15(20-16)11-12-5-3-2-4-6-12/h2-6,18H,7-11H2,1H3,(H,17,19,20)

>  <InChI Key>
VIARDDXFSMLNLG-UHFFFAOYSA-N

