
 CHEMBL424527

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.7573    0.9325    0.6690 C   0  0  0  0  0
    2.9423    0.8411   -0.2321 C   0  0  0  0  0
    3.7257    1.8825   -0.7391 C   0  0  0  0  0
    4.6891    1.2599   -1.5375 N   0  0  0  0  0
    4.6073   -0.1002   -1.4641 N   0  0  0  0  0
    3.4936   -0.3569   -0.7599 C   0  0  0  0  0
    2.9770   -1.7343   -0.6058 C   0  0  0  0  0
    1.9786   -1.9934    0.0656 O   0  0  0  0  0
    3.7023   -2.6702   -1.3358 N   0  0  0  0  0
    3.3714   -4.0469   -1.3161 N   0  0  0  0  0
    2.1438   -4.3335   -2.0811 C   0  0  0  0  0
    2.3349   -4.2085   -3.5931 C   0  0  0  0  0
    3.4731   -5.1012   -4.0727 C   0  0  0  0  0
    4.7428   -4.8368   -3.2698 C   0  0  0  0  0
    4.4822   -4.9003   -1.7615 C   0  0  0  0  0
    5.7742    1.7971   -2.2915 C   0  0  0  0  0
    5.6911    2.9394   -3.0954 C   0  0  0  0  0
    6.8520    3.4562   -3.6908 C   0  0  0  0  0
    8.0768    2.8117   -3.5258 C   0  0  0  0  0
    8.1610    1.6334   -2.7941 C   0  0  0  0  0
    7.0120    1.1235   -2.1851 C   0  0  0  0  0
    9.4929    3.4596   -4.2570 Cl  0  0  0  0  0
    4.2021    3.6592   -3.5928 Cl  0  0  0  0  0
    3.5565    3.3344   -0.4826 C   0  0  0  0  0
    2.2530    3.8609   -0.6368 C   0  0  0  0  0
    1.9671    5.2055   -0.4019 C   0  0  0  0  0
    2.9881    6.0645   -0.0298 C   0  0  0  0  0
    4.2847    5.5709    0.1225 C   0  0  0  0  0
    4.5957    4.2156   -0.1085 C   0  0  0  0  0
    5.8781    3.7900    0.2704 N   0  0  0  0  0
    1.7057    0.0831    1.3559 H   0  0  0  0  0
    0.8362    0.9556    0.0773 H   0  0  0  0  0
    1.7929    1.8298    1.2939 H   0  0  0  0  0
    4.5288   -2.3237   -1.8198 H   0  0  0  0  0
    1.3206   -3.6840   -1.7621 H   0  0  0  0  0
    1.8174   -5.3541   -1.8415 H   0  0  0  0  0
    1.4071   -4.4861   -4.1057 H   0  0  0  0  0
    2.5457   -3.1655   -3.8596 H   0  0  0  0  0
    3.1822   -6.1531   -3.9607 H   0  0  0  0  0
    3.6596   -4.9317   -5.1387 H   0  0  0  0  0
    5.5062   -5.5746   -3.5414 H   0  0  0  0  0
    5.1443   -3.8521   -3.5367 H   0  0  0  0  0
    4.2536   -5.9373   -1.4832 H   0  0  0  0  0
    5.3982   -4.6422   -1.2159 H   0  0  0  0  0
    6.7954    4.3486   -4.3098 H   0  0  0  0  0
    9.1093    1.1119   -2.6810 H   0  0  0  0  0
    7.1023    0.2114   -1.5925 H   0  0  0  0  0
    1.4327    3.2138   -0.9417 H   0  0  0  0  0
    0.9489    5.5714   -0.5033 H   0  0  0  0  0
    2.7753    7.1127    0.1659 H   0  0  0  0  0
    5.0610    6.2581    0.4522 H   0  0  0  0  0
    6.1605    2.8663   -0.0196 H   0  0  0  0  0
    6.6020    4.4888    0.1328 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 10  1  0  0  0
  9 34  1  0  0  0
 10 15  1  0  0  0
 10 11  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
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 14 15  1  0  0  0
 14 41  1  0  0  0
 14 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 50  1  0  0  0
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 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL424527

>  <PubChem CID>
10813168

>  <Formula>
C22H23Cl2N5O

>  <Molecular Weight>
444.360000

>  <IUPAC Name>
5-(2-aminophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4N

>  <Isomeric SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=CC=C4N

>  <InChI Std. ID>
InChI=1S/C22H23Cl2N5O/c1-14-20(22(30)27-28-11-5-2-6-12-28)26-29(19-10-9-15(23)13-17(19)24)21(14)16-7-3-4-8-18(16)25/h3-4,7-10,13H,2,5-6,11-12,25H2,1H3,(H,27,30)

>  <InChI Key>
DKYRHGSPAUMYSV-UHFFFAOYSA-N

