
 CHEMBL161163

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.1993   -0.2194    0.6539 C   0  0  0  0  0
    2.6126   -0.0676    0.5734 O   0  0  0  0  0
    3.0471    1.1365    0.0941 C   0  0  0  0  0
    2.3551    1.9397   -0.8109 C   0  0  0  0  0
    2.9051    3.1556   -1.2344 C   0  0  0  0  0
    4.1475    3.5857   -0.7531 C   0  0  0  0  0
    4.8400    2.7639    0.1476 C   0  0  0  0  0
    4.3004    1.5408    0.5508 C   0  0  0  0  0
    4.7035    4.8869   -1.1450 C   0  0  0  0  0
    4.1384    6.1454   -1.0585 C   0  0  0  0  0
    5.1766    7.0754   -1.2610 C   0  0  0  0  0
    6.3403    6.4369   -1.4775 N   0  0  0  0  0
    6.0213    5.1176   -1.5515 N   0  0  0  0  0
    6.9648    4.1724   -2.0630 C   0  0  0  0  0
    8.3545    4.3172   -1.8964 C   0  0  0  0  0
    9.2272    3.3582   -2.4342 C   0  0  0  0  0
    8.7279    2.2653   -3.1375 C   0  0  0  0  0
    7.3593    2.1159   -3.3206 C   0  0  0  0  0
    6.4820    3.0662   -2.7922 C   0  0  0  0  0
    9.8080    1.0893   -3.7761 Cl  0  0  0  0  0
    9.1072    5.5517   -0.9424 Cl  0  0  0  0  0
    5.1171    8.5440   -1.1532 C   0  0  0  0  0
    4.0858    9.1798   -1.3463 O   0  0  0  0  0
    6.3264    9.0921   -0.7416 N   0  0  0  0  0
    6.4266   10.4550   -0.3457 N   0  0  0  0  0
    5.8349   10.6350    0.9900 C   0  0  0  0  0
    5.8007   12.0687    1.5272 C   0  0  0  0  0
    7.1687   12.5667    1.9726 C   0  0  0  0  0
    8.0353   13.1255    0.8519 C   0  0  0  0  0
    7.9213   12.4447   -0.5084 C   0  0  0  0  0
    7.8142   10.9205   -0.4698 C   0  0  0  0  0
    2.3839    6.5787   -0.5332 Br  0  0  0  0  0
    0.9943   -1.1200    1.2406 H   0  0  0  0  0
    0.7624   -0.3623   -0.3391 H   0  0  0  0  0
    0.7353    0.6284    1.1704 H   0  0  0  0  0
    1.3905    1.6434   -1.2100 H   0  0  0  0  0
    2.3444    3.7628   -1.9424 H   0  0  0  0  0
    5.8005    3.0667    0.5585 H   0  0  0  0  0
    4.8498    0.9107    1.2464 H   0  0  0  0  0
   10.3008    3.4551   -2.2885 H   0  0  0  0  0
    6.9651    1.2684   -3.8773 H   0  0  0  0  0
    5.4216    2.9344   -2.9971 H   0  0  0  0  0
    7.1067    8.4494   -0.6135 H   0  0  0  0  0
    6.3362    9.9824    1.7175 H   0  0  0  0  0
    4.7896   10.3016    0.9537 H   0  0  0  0  0
    5.3441   12.7522    0.8014 H   0  0  0  0  0
    5.1414   12.0717    2.4051 H   0  0  0  0  0
    7.0346   13.3571    2.7220 H   0  0  0  0  0
    7.7071   11.7602    2.4862 H   0  0  0  0  0
    7.8027   14.1899    0.7180 H   0  0  0  0  0
    9.0809   13.0921    1.1835 H   0  0  0  0  0
    7.0691   12.8643   -1.0592 H   0  0  0  0  0
    8.8079   12.7216   -1.0936 H   0  0  0  0  0
    8.2063   10.5617   -1.4310 H   0  0  0  0  0
    8.4591   10.4903    0.3067 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 31  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL161163

>  <PubChem CID>
10886022

>  <Formula>
C23H23BrCl2N4O2

>  <Molecular Weight>
538.267000

>  <IUPAC Name>
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(C(=NN2C3=C(C=C(C=C3)Cl)Cl)C(=O)NN4CCCCCC4)Br

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(C(=NN2C3=C(C=C(C=C3)Cl)Cl)C(=O)NN4CCCCCC4)Br

>  <InChI Std. ID>
InChI=1S/C23H23BrCl2N4O2/c1-32-17-9-6-15(7-10-17)22-20(24)21(23(31)28-29-12-4-2-3-5-13-29)27-30(22)19-11-8-16(25)14-18(19)26/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)

>  <InChI Key>
ALSKRPLYHBBLEA-UHFFFAOYSA-N

