
 CHEMBL599000

 39 40  0  0  0  0  0  0  0  0999 V2000
    4.7842   -2.4061   -1.5951 C   0  0  0  0  0
    4.3212   -1.2212   -0.7810 C   0  0  0  0  0
    3.2652   -1.3047    0.1699 C   0  0  0  0  0
    2.8936   -0.1174    0.8635 C   0  0  0  0  0
    3.5565    1.0939    0.6022 C   0  0  0  0  0
    4.6012    1.1511   -0.3108 C   0  0  0  0  0
    4.9849    0.0020   -0.9916 C   0  0  0  0  0
    1.7679   -0.0909    1.8680 C   0  0  0  0  0
    2.5630   -2.5791    0.4440 C   0  0  0  0  0
    3.2153   -3.7238    0.8595 C   0  0  0  0  0
    2.5412   -4.8538    1.1449 N   0  0  0  0  0
    1.1917   -4.8333    1.0542 N   0  0  0  0  0
    0.5716   -3.6961    0.6653 C   0  0  0  0  0
    1.2151   -2.5570    0.3393 N   0  0  0  0  0
   -0.9287   -3.6549    0.7406 C   0  0  0  0  0
   -1.3536   -3.2494    2.1595 C   0  0  0  0  0
   -2.8162   -3.2372    2.3734 N   0  0  0  0  0
   -3.1057   -3.0637    3.8008 C   0  0  0  0  0
   -3.4718   -2.1744    1.6090 C   0  0  0  0  0
    5.3973   -3.0709   -0.9816 H   0  0  0  0  0
    5.3947   -2.0875   -2.4459 H   0  0  0  0  0
    3.9332   -2.9545   -2.0070 H   0  0  0  0  0
    3.2593    2.0058    1.1173 H   0  0  0  0  0
    5.1110    2.0927   -0.4977 H   0  0  0  0  0
    5.8016    0.0691   -1.7079 H   0  0  0  0  0
    1.8284   -0.9422    2.5544 H   0  0  0  0  0
    0.8008   -0.0954    1.3537 H   0  0  0  0  0
    1.8101    0.8117    2.4892 H   0  0  0  0  0
    4.2870   -3.7731    0.9950 H   0  0  0  0  0
   -1.3362   -4.6388    0.4839 H   0  0  0  0  0
   -1.2960   -2.9411   -0.0034 H   0  0  0  0  0
   -0.9228   -2.2710    2.4185 H   0  0  0  0  0
   -0.9092   -3.9733    2.8580 H   0  0  0  0  0
   -2.6727   -3.8832    4.3861 H   0  0  0  0  0
   -4.1867   -3.0903    3.9825 H   0  0  0  0  0
   -2.7140   -2.1164    4.1901 H   0  0  0  0  0
   -3.3789   -2.3466    0.5320 H   0  0  0  0  0
   -3.0629   -1.1843    1.8416 H   0  0  0  0  0
   -4.5480   -2.1575    1.8189 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6  7  2  0  0  0
  6 24  1  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 16 33  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL599000

>  <PubChem CID>
46233385

>  <Formula>
C15H20N4

>  <Molecular Weight>
256.353000

>  <IUPAC Name>
2-[5-(2,6-dimethylphenyl)-1,2,4-triazin-3-yl]-N,N-dimethylethanamine

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CN=NC(=N2)CCN(C)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CN=NC(=N2)CCN(C)C

>  <InChI Std. ID>
InChI=1S/C15H20N4/c1-11-6-5-7-12(2)15(11)13-10-16-18-14(17-13)8-9-19(3)4/h5-7,10H,8-9H2,1-4H3

>  <InChI Key>
ASRQKQRIVCTYNQ-UHFFFAOYSA-N

