
 CHEMBL226719

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.6786    0.3799    0.9108 C   0  0  0  0  0
    1.9838    0.1721   -0.5640 C   0  0  0  0  0
    3.3858   -0.1531   -0.7637 N   0  0  0  0  0
    4.3008    0.8957   -0.8323 C   0  0  0  0  0
    3.9201    2.1237   -1.2743 N   0  0  0  0  0
    4.8315    3.1262   -1.3760 C   0  0  0  0  0
    6.1477    3.0470   -1.0759 N   0  0  0  0  0
    6.4826    1.8204   -0.6491 C   0  0  0  0  0
    5.6526    0.7274   -0.4976 C   0  0  0  0  0
    6.3783   -0.3422   -0.0361 N   0  0  0  0  0
    7.6459    0.0427    0.0825 N   0  0  0  0  0
    7.7112    1.3434   -0.2905 N   0  0  0  0  0
    8.9913    2.0177   -0.3974 C   0  0  0  0  0
    9.3009    2.8584    0.8182 C   0  0  0  0  0
    9.4583    2.2236    2.0666 C   0  0  0  0  0
    9.7758    2.9542    3.2131 C   0  0  0  0  0
    9.9518    4.3316    3.1337 C   0  0  0  0  0
    9.8053    4.9779    1.9078 C   0  0  0  0  0
    9.4809    4.2500    0.7572 C   0  0  0  0  0
    9.3325    5.1380   -0.7177 Cl  0  0  0  0  0
    4.3352    4.4255   -1.8713 C   0  0  0  0  0
    4.9839    5.6321   -1.5462 C   0  0  0  0  0
    4.5088    6.8628   -2.0102 C   0  0  0  0  0
    3.3779    6.9129   -2.8204 C   0  0  0  0  0
    2.7203    5.7352   -3.1637 C   0  0  0  0  0
    3.1920    4.5070   -2.6898 C   0  0  0  0  0
    0.6130    0.5850    1.0524 H   0  0  0  0  0
    2.2462    1.2202    1.3226 H   0  0  0  0  0
    1.9325   -0.5133    1.4915 H   0  0  0  0  0
    1.6685    1.0426   -1.1508 H   0  0  0  0  0
    1.3879   -0.6729   -0.9277 H   0  0  0  0  0
    3.7386   -0.9431   -0.2302 H   0  0  0  0  0
    8.9731    2.5844   -1.3321 H   0  0  0  0  0
    9.7675    1.2516   -0.5181 H   0  0  0  0  0
    9.3349    1.1442    2.1562 H   0  0  0  0  0
    9.8889    2.4447    4.1676 H   0  0  0  0  0
   10.2045    4.9018    4.0240 H   0  0  0  0  0
    9.9505    6.0543    1.8536 H   0  0  0  0  0
    5.8703    5.6193   -0.9137 H   0  0  0  0  0
    5.0248    7.7797   -1.7378 H   0  0  0  0  0
    3.0099    7.8684   -3.1845 H   0  0  0  0  0
    1.8398    5.7678   -3.8004 H   0  0  0  0  0
    2.6627    3.5979   -2.9739 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 26  2  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL226719

>  <PubChem CID>
16111749

>  <Formula>
C19H17ClN6

>  <Molecular Weight>
364.837000

>  <IUPAC Name>
3-[(2-chlorophenyl)methyl]-N-ethyl-5-phenyltriazolo[4,5-d]pyrimidin-7-amine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCNC1=NC(=NC2=C1N=NN2CC3=CC=CC=C3Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
CCNC1=NC(=NC2=C1N=NN2CC3=CC=CC=C3Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H17ClN6/c1-2-21-18-16-19(23-17(22-18)13-8-4-3-5-9-13)26(25-24-16)12-14-10-6-7-11-15(14)20/h3-11H,2,12H2,1H3,(H,21,22,23)

>  <InChI Key>
CNULBBBLRPYEGU-UHFFFAOYSA-N

