
 CHEMBL422034

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.4369    0.5308    1.1977 C   0  0  0  0  0
    2.8085    0.4616    0.6214 C   0  0  0  0  0
    3.6637    1.5147    0.3115 C   0  0  0  0  0
    4.8119    0.9334   -0.2384 N   0  0  0  0  0
    4.6826   -0.4086   -0.3308 N   0  0  0  0  0
    3.4895   -0.7151    0.1964 C   0  0  0  0  0
    3.0256   -2.1138    0.3493 C   0  0  0  0  0
    2.3873   -2.4475    1.3499 O   0  0  0  0  0
    3.3261   -3.0474   -0.6563 N   0  0  0  0  0
    3.4392   -2.6595   -2.0663 C   0  0  0  0  0
    4.1405   -3.7304   -2.9230 C   0  0  0  0  0
    3.5956   -5.0959   -2.7738 N   0  0  0  0  0
    3.5726   -5.4465   -1.3393 C   0  0  0  0  0
    2.8729   -4.4199   -0.4284 C   0  0  0  0  0
    2.2756   -5.2260   -3.3866 C   0  0  0  0  0
    6.0551    1.5480   -0.6007 C   0  0  0  0  0
    6.8880    1.0319   -1.6143 C   0  0  0  0  0
    8.1121    1.6546   -1.9062 C   0  0  0  0  0
    8.5117    2.7863   -1.2048 C   0  0  0  0  0
    7.7057    3.3060   -0.2012 C   0  0  0  0  0
    6.4908    2.6858    0.1063 C   0  0  0  0  0
   10.0050    3.5489   -1.5849 Cl  0  0  0  0  0
    6.4751   -0.2766   -2.6715 Cl  0  0  0  0  0
    3.4067    2.9523    0.4391 C   0  0  0  0  0
    3.3834    3.7806   -0.6911 C   0  0  0  0  0
    3.1650    5.1548   -0.5559 C   0  0  0  0  0
    2.9548    5.7016    0.7087 C   0  0  0  0  0
    2.9565    4.8883    1.8393 C   0  0  0  0  0
    3.1820    3.5165    1.7034 C   0  0  0  0  0
    2.6679    7.5606    0.8923 Br  0  0  0  0  0
    1.2448   -0.2976    1.8842 H   0  0  0  0  0
    0.6935    0.4931    0.3950 H   0  0  0  0  0
    1.2741    1.4515    1.7635 H   0  0  0  0  0
    3.9632   -1.7147   -2.1867 H   0  0  0  0  0
    2.4189   -2.4866   -2.4296 H   0  0  0  0  0
    4.1220   -3.4310   -3.9780 H   0  0  0  0  0
    5.2018   -3.7613   -2.6420 H   0  0  0  0  0
    3.1195   -6.4354   -1.1984 H   0  0  0  0  0
    4.6143   -5.5496   -1.0072 H   0  0  0  0  0
    1.7879   -4.4397   -0.5872 H   0  0  0  0  0
    3.0521   -4.6916    0.6186 H   0  0  0  0  0
    1.9210   -6.2596   -3.3087 H   0  0  0  0  0
    2.3283   -4.9945   -4.4562 H   0  0  0  0  0
    1.5194   -4.5751   -2.9365 H   0  0  0  0  0
    8.7475    1.2620   -2.6972 H   0  0  0  0  0
    8.0185    4.1849    0.3577 H   0  0  0  0  0
    5.9283    3.0933    0.9414 H   0  0  0  0  0
    3.5385    3.3661   -1.6850 H   0  0  0  0  0
    3.1607    5.7870   -1.4403 H   0  0  0  0  0
    2.7869    5.3085    2.8273 H   0  0  0  0  0
    3.1902    2.8909    2.5941 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL422034

>  <PubChem CID>
10577561

>  <Formula>
C22H21BrCl2N4O

>  <Molecular Weight>
508.241000

>  <IUPAC Name>
[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N(N=C1C(=O)N2CCN(CC2)C)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1=C(N(N=C1C(=O)N2CCN(CC2)C)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C22H21BrCl2N4O/c1-14-20(22(30)28-11-9-27(2)10-12-28)26-29(19-8-7-17(24)13-18(19)25)21(14)15-3-5-16(23)6-4-15/h3-8,13H,9-12H2,1-2H3

>  <InChI Key>
BTBRIBNOCKJURD-UHFFFAOYSA-N

