
 CHEMBL352460

 49 52  0  0  0  0  0  0  0  0999 V2000
    3.5754    4.8684    2.6912 C   0  0  0  0  0
    4.1480    4.3541    1.4159 C   0  0  0  0  0
    4.3140    5.0348    0.2077 C   0  0  0  0  0
    5.1518    4.1920   -0.5161 N   0  0  0  0  0
    4.9560    2.9081   -0.1402 N   0  0  0  0  0
    4.5412    2.9936    1.1343 C   0  0  0  0  0
    4.4120    1.8210    2.0459 C   0  0  0  0  0
    3.6792    1.9139    3.0351 O   0  0  0  0  0
    5.1352    0.6215    1.8179 N   0  0  0  0  0
    5.7631    0.2691    0.5409 C   0  0  0  0  0
    6.8307   -0.8201    0.6499 C   0  0  0  0  0
    6.3772   -2.0037    1.4867 C   0  0  0  0  0
    5.9053   -1.5125    2.8457 C   0  0  0  0  0
    4.7792   -0.4994    2.6898 C   0  0  0  0  0
    6.1177    4.4675   -1.5249 C   0  0  0  0  0
    6.9016    5.6327   -1.5475 C   0  0  0  0  0
    7.8696    5.8004   -2.5482 C   0  0  0  0  0
    8.0772    4.8080   -3.5023 C   0  0  0  0  0
    7.3305    3.6360   -3.4722 C   0  0  0  0  0
    6.3606    3.4639   -2.4848 C   0  0  0  0  0
    9.2959    5.0137   -4.6985 Cl  0  0  0  0  0
    6.9234    6.8279   -0.2977 Cl  0  0  0  0  0
    3.7358    6.2879   -0.3114 C   0  0  0  0  0
    3.5283    7.4084    0.5024 C   0  0  0  0  0
    2.9339    8.5709   -0.0063 C   0  0  0  0  0
    2.5456    8.6251   -1.3409 C   0  0  0  0  0
    2.7390    7.5259   -2.1699 C   0  0  0  0  0
    3.3217    6.3630   -1.6540 C   0  0  0  0  0
    1.7467   10.1935   -2.0272 Br  0  0  0  0  0
    3.7942    4.2126    3.5382 H   0  0  0  0  0
    2.4927    4.9871    2.6127 H   0  0  0  0  0
    4.0218    5.8303    2.9535 H   0  0  0  0  0
    6.2678    1.1301    0.1067 H   0  0  0  0  0
    4.9622   -0.0477   -0.1381 H   0  0  0  0  0
    7.1145   -1.1559   -0.3541 H   0  0  0  0  0
    7.7296   -0.3863    1.1049 H   0  0  0  0  0
    5.5665   -2.5371    0.9772 H   0  0  0  0  0
    7.2055   -2.7098    1.6104 H   0  0  0  0  0
    5.5642   -2.3590    3.4520 H   0  0  0  0  0
    6.7451   -1.0491    3.3793 H   0  0  0  0  0
    3.8909   -0.9776    2.2593 H   0  0  0  0  0
    4.5019   -0.1376    3.6859 H   0  0  0  0  0
    8.4946    6.6910   -2.5571 H   0  0  0  0  0
    7.5050    2.8496   -4.2026 H   0  0  0  0  0
    5.7881    2.5354   -2.4726 H   0  0  0  0  0
    3.8379    7.4124    1.5409 H   0  0  0  0  0
    2.7826    9.4240    0.6499 H   0  0  0  0  0
    2.4318    7.5559   -3.2125 H   0  0  0  0  0
    3.4281    5.5084   -2.3194 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  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 15  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 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  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 29  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL352460

>  <PubChem CID>
10648857

>  <Formula>
C22H20BrCl2N3O

>  <Molecular Weight>
493.226000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(N(N=C1C(=O)N2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1=C(N(N=C1C(=O)N2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C22H20BrCl2N3O/c1-14-20(22(29)27-11-3-2-4-12-27)26-28(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3

>  <InChI Key>
CWSACUXIWLPICP-UHFFFAOYSA-N

