
 CHEMBL390916

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.4018   -3.4963    1.6644 C   0  0  0  0  0
   -0.2097   -3.2109    0.2917 C   0  0  0  0  0
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    1.1301    0.3704    5.2166 O   0  0  0  0  0
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    3.5228   -2.0671    6.5294 C   0  0  0  0  0
    3.6720   -2.1371    7.9453 C   0  0  0  0  0
    2.8460   -1.2798    8.5441 N   0  0  0  0  0
    2.1923   -0.6837    7.5447 N   0  0  0  0  0
    4.5689   -2.9581    8.6072 N   0  0  0  0  0
    4.6441   -3.0900    9.9762 C   0  0  0  0  0
    3.8901   -2.5778   10.8001 O   0  0  0  0  0
    5.7750   -3.9024   10.5154 C   0  0  0  0  0
    6.2524   -3.5122   11.7826 C   0  0  0  0  0
    7.3021   -4.1916   12.4008 C   0  0  0  0  0
    7.8907   -5.2770   11.7628 C   0  0  0  0  0
    7.4253   -5.6826   10.5109 C   0  0  0  0  0
    6.3691   -5.0037    9.8846 C   0  0  0  0  0
    5.8533   -5.6276    8.3567 Cl  0  0  0  0  0
    4.3996   -2.9934    5.4031 Cl  0  0  0  0  0
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   -3.4877   -1.9973   -2.6568 C   0  0  0  0  0
   -3.0015   -2.0536   -1.3576 C   0  0  0  0  0
    0.2183   -4.5488    1.9204 H   0  0  0  0  0
    1.4897   -3.3809    1.6201 H   0  0  0  0  0
    0.2054   -3.9470   -0.4075 H   0  0  0  0  0
    0.1017   -2.2201   -0.0616 H   0  0  0  0  0
   -2.2844   -1.4583    1.2309 H   0  0  0  0  0
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   -2.1971   -2.2379    3.5442 H   0  0  0  0  0
   -1.9206   -3.8969    3.0275 H   0  0  0  0  0
    0.1898   -2.9543    3.7327 H   0  0  0  0  0
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   -0.2377   -0.7297    1.6484 H   0  0  0  0  0
    1.7327    0.3281    2.6068 H   0  0  0  0  0
    2.1826   -1.2170    1.8816 H   0  0  0  0  0
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    1.4959    0.0225    7.7670 H   0  0  0  0  0
    5.1816   -3.5064    8.0181 H   0  0  0  0  0
    5.7975   -2.6658   12.2984 H   0  0  0  0  0
    7.6503   -3.8731   13.3808 H   0  0  0  0  0
    8.7053   -5.8136   12.2437 H   0  0  0  0  0
    7.8879   -6.5428   10.0314 H   0  0  0  0  0
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   -3.2060   -1.2184   -0.7006 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
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 14 15  2  0  0  0
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 28 29  2  0  0  0
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 33 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL390916

>  <PubChem CID>
23630511

>  <Formula>
C23H24Cl2N6O2

>  <Molecular Weight>
487.385000

>  <IUPAC Name>
4-chloro-3-[(2-chlorobenzoyl)amino]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1CCNC(=O)C2=C(C(=NN2)NC(=O)C3=CC=CC=C3Cl)Cl)C4=CC=NC=C4

>  <Isomeric SMILES>
C1CN(CCC1CCNC(=O)C2=C(C(=NN2)NC(=O)C3=CC=CC=C3Cl)Cl)C4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C23H24Cl2N6O2/c24-18-4-2-1-3-17(18)22(32)28-21-19(25)20(29-30-21)23(33)27-12-5-15-8-13-31(14-9-15)16-6-10-26-11-7-16/h1-4,6-7,10-11,15H,5,8-9,12-14H2,(H,27,33)(H2,28,29,30,32)

>  <InChI Key>
AQYXKYFELDZAIQ-UHFFFAOYSA-N

