
 CHEMBL3671303

 39 42  0  0  0  0  0  0  0  0999 V2000
    3.9976    0.8182   -2.5755 C   0  0  0  0  0
    3.1237   -0.2559   -1.9884 C   0  0  0  0  0
    2.1156    0.0281   -1.0561 C   0  0  0  0  0
    1.4359   -1.0981   -0.5732 C   0  0  0  0  0
    1.6951   -2.3571   -0.9991 N   0  0  0  0  0
    2.6656   -2.4973   -1.9072 C   0  0  0  0  0
    3.4082   -1.5098   -2.4162 N   0  0  0  0  0
    0.3396   -1.0043    0.4505 C   0  0  0  0  0
    1.8132    1.4038   -0.6082 C   0  0  0  0  0
    0.6368    2.0918   -0.9728 C   0  0  0  0  0
    0.3789    3.3857   -0.5037 C   0  0  0  0  0
    1.2965    4.0232    0.3320 C   0  0  0  0  0
    2.4884    3.3845    0.6641 C   0  0  0  0  0
    2.7337    2.0823    0.2171 C   0  0  0  0  0
    1.1353    5.3170    0.7701 O   0  0  0  0  0
   -0.1026    5.6644    1.2975 C   0  0  0  0  0
   -0.8648    4.7258    1.9263 N   0  0  0  0  0
   -2.0606    5.0897    2.4444 C   0  0  0  0  0
   -2.5964    6.3691    2.3999 C   0  0  0  0  0
   -1.7875    7.3128    1.7741 C   0  0  0  0  0
   -0.5470    6.9886    1.2309 C   0  0  0  0  0
   -0.0629    8.2097    0.7148 C   0  0  0  0  0
   -0.9129    9.2223    0.8996 N   0  0  0  0  0
   -1.9489    8.6521    1.5389 N   0  0  0  0  0
   -0.5278    1.4047   -2.0530 Cl  0  0  0  0  0
    4.6364    0.4071   -3.3627 H   0  0  0  0  0
    4.6553    1.2370   -1.8071 H   0  0  0  0  0
    3.3943    1.6152   -3.0196 H   0  0  0  0  0
    2.8722   -3.5018   -2.2586 H   0  0  0  0  0
    0.2226   -1.9634    0.9689 H   0  0  0  0  0
   -0.6149   -0.7700   -0.0316 H   0  0  0  0  0
    0.5590   -0.2523    1.2154 H   0  0  0  0  0
   -0.5362    3.8936   -0.7947 H   0  0  0  0  0
    3.2242    3.8923    1.2808 H   0  0  0  0  0
    3.6642    1.5964    0.5117 H   0  0  0  0  0
   -2.6096    4.2814    2.9227 H   0  0  0  0  0
   -3.5625    6.6056    2.8270 H   0  0  0  0  0
    0.8769    8.3955    0.2083 H   0  0  0  0  0
   -2.7391    9.2366    1.7887 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  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
  6  7  2  0  0  0
  6 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 24 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3671303

>  <PubChem CID>
74223829

>  <Formula>
C18H14ClN5O

>  <Molecular Weight>
351.794000

>  <IUPAC Name>
4-[3-chloro-4-(4,6-dimethylpyrimidin-5-yl)phenoxy]-1H-pyrazolo[4,3-c]pyridine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=NC=N1)C)C2=C(C=C(C=C2)OC3=NC=CC4=C3C=NN4)Cl

>  <Isomeric SMILES>
CC1=C(C(=NC=N1)C)C2=C(C=C(C=C2)OC3=NC=CC4=C3C=NN4)Cl

>  <InChI Std. ID>
InChI=1S/C18H14ClN5O/c1-10-17(11(2)22-9-21-10)13-4-3-12(7-15(13)19)25-18-14-8-23-24-16(14)5-6-20-18/h3-9H,1-2H3,(H,23,24)

>  <InChI Key>
ARHFECFMOBQKGB-UHFFFAOYSA-N

