
 CHEMBL1915245

 50 54  0  0  0  0  0  0  0  0999 V2000
    3.0571   -1.0297    2.5276 C   0  0  0  0  0
    3.0302   -0.2026    1.2975 C   0  0  0  0  0
    3.3504    1.1264    1.1171 C   0  0  0  0  0
    3.1235    1.3849   -0.2472 C   0  0  0  0  0
    2.6993    0.2963   -0.9029 N   0  0  0  0  0
    2.6430   -0.6591    0.0589 N   0  0  0  0  0
    2.2707   -2.0180   -0.3202 C   0  0  0  0  0
    0.7815   -2.1896   -0.3912 C   0  0  0  0  0
    0.0254   -2.7589    0.6386 C   0  0  0  0  0
   -1.3530   -2.9355    0.6064 C   0  0  0  0  0
   -2.0626   -2.5158   -0.5314 C   0  0  0  0  0
   -1.3450   -1.9352   -1.5827 C   0  0  0  0  0
    0.0413   -1.7732   -1.5167 C   0  0  0  0  0
   -2.1902   -1.4140   -2.9907 Cl  0  0  0  0  0
   -1.6954   -3.5449    1.8427 C   0  0  0  0  0
   -0.5192   -3.7010    2.5475 C   0  0  0  0  0
    0.5275   -3.2237    1.8160 O   0  0  0  0  0
   -0.2128   -4.2529    3.9025 C   0  0  0  0  0
    1.1109   -5.0181    3.9245 C   0  0  0  0  0
   -0.2075   -3.1370    4.9466 C   0  0  0  0  0
    3.3194    2.6946   -0.9253 C   0  0  0  0  0
    3.7771    3.7955   -0.3623 N   0  0  0  0  0
    3.7831    4.7363   -1.3637 C   0  0  0  0  0
    4.1797    6.0810   -1.3264 C   0  0  0  0  0
    4.0807    6.8437   -2.4971 C   0  0  0  0  0
    3.5957    6.2795   -3.6800 C   0  0  0  0  0
    3.1983    4.9381   -3.7384 C   0  0  0  0  0
    3.3109    4.2008   -2.5582 C   0  0  0  0  0
    3.0304    2.8964   -2.2494 N   0  0  0  0  0
    3.5026   -0.4728    3.3588 H   0  0  0  0  0
    3.6507   -1.9374    2.3839 H   0  0  0  0  0
    2.0434   -1.3102    2.8249 H   0  0  0  0  0
    3.6944    1.8272    1.8655 H   0  0  0  0  0
    2.7189   -2.7125    0.3969 H   0  0  0  0  0
    2.7320   -2.2274   -1.2930 H   0  0  0  0  0
   -3.1394   -2.6370   -0.5905 H   0  0  0  0  0
    0.5640   -1.3072   -2.3519 H   0  0  0  0  0
   -2.6815   -3.8294    2.1823 H   0  0  0  0  0
   -1.0093   -4.9607    4.1672 H   0  0  0  0  0
    1.9627   -4.3597    3.7187 H   0  0  0  0  0
    1.1164   -5.8150    3.1727 H   0  0  0  0  0
    1.2750   -5.4786    4.9045 H   0  0  0  0  0
    0.5637   -2.3888    4.7320 H   0  0  0  0  0
   -0.0185   -3.5414    5.9467 H   0  0  0  0  0
   -1.1730   -2.6193    4.9725 H   0  0  0  0  0
    4.5534    6.5118   -0.4043 H   0  0  0  0  0
    4.3846    7.8876   -2.4813 H   0  0  0  0  0
    3.5259    6.8950   -4.5747 H   0  0  0  0  0
    2.8226    4.5007   -4.6567 H   0  0  0  0  0
    2.6645    2.1820   -2.8616 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 29  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915245

>  <PubChem CID>
135581997

>  <Formula>
C23H21ClN4O

>  <Molecular Weight>
404.898000

>  <IUPAC Name>
2-[1-[(5-chloro-2-propan-2-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazol-3-yl]-1H-benzimidazole

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=NN1CC2=C3C(=CC(=C2)Cl)C=C(O3)C(C)C)C4=NC5=CC=CC=C5N4

>  <Isomeric SMILES>
CC1=CC(=NN1CC2=C3C(=CC(=C2)Cl)C=C(O3)C(C)C)C4=NC5=CC=CC=C5N4

>  <InChI Std. ID>
InChI=1S/C23H21ClN4O/c1-13(2)21-11-15-9-17(24)10-16(22(15)29-21)12-28-14(3)8-20(27-28)23-25-18-6-4-5-7-19(18)26-23/h4-11,13H,12H2,1-3H3,(H,25,26)

>  <InChI Key>
BBFRJBLIFQOIMY-UHFFFAOYSA-N

