
 CHEMBL241935

 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.3514   -0.2026   -1.6265 C   0  0  0  0  0
   -2.0416    1.0160   -1.9908 N   0  0  0  0  0
   -1.5518    2.2985   -1.9229 C   0  0  0  0  0
   -2.6107    3.0814   -2.3488 C   0  0  0  0  0
   -3.7065    2.2058   -2.5505 C   0  0  0  0  0
   -3.3171    0.9344   -2.4195 N   0  0  0  0  0
   -5.0258    2.4171   -2.8884 N   0  0  0  0  0
   -5.7600    3.5320   -2.5497 C   0  0  0  0  0
   -5.3777    4.4799   -1.8804 O   0  0  0  0  0
   -7.1578    3.5215   -3.0469 C   0  0  0  0  0
   -7.3810    3.2511   -4.4077 C   0  0  0  0  0
   -8.6719    3.3191   -4.9345 C   0  0  0  0  0
   -9.7429    3.6611   -4.1114 C   0  0  0  0  0
   -9.5278    3.9219   -2.7571 C   0  0  0  0  0
   -8.2383    3.8512   -2.2181 C   0  0  0  0  0
   -8.0796    4.1232   -0.5189 Cl  0  0  0  0  0
   -2.5349    4.9194   -2.7598 Br  0  0  0  0  0
   -0.2031    2.6208   -1.5210 C   0  0  0  0  0
    0.7221    1.8184   -1.5974 O   0  0  0  0  0
   -0.0355    3.8851   -1.0017 N   0  0  0  0  0
    1.2680    4.4192   -0.6694 C   0  0  0  0  0
    1.2237    5.3828    0.5174 C   0  0  0  0  0
    0.3947    6.6677    0.3127 C   0  0  0  0  0
    0.8912    7.5135   -0.8708 C   0  0  0  0  0
    0.1358    8.8404   -0.9845 C   0  0  0  0  0
    0.2086    9.5701    0.2939 N   0  0  0  0  0
   -0.3422    8.8216    1.4320 C   0  0  0  0  0
    0.4307    7.5137    1.5993 C   0  0  0  0  0
   -0.2030   10.9110    0.1595 C   0  0  0  0  0
   -1.4112   11.4074    0.6536 C   0  0  0  0  0
   -1.7258   12.7455    0.4561 C   0  0  0  0  0
   -0.9281   13.6232   -0.1851 N   0  0  0  0  0
    0.2400   13.1351   -0.6474 C   0  0  0  0  0
    0.6349   11.8135   -0.5049 C   0  0  0  0  0
   -2.0749   -1.0191   -1.5515 H   0  0  0  0  0
   -0.8728   -0.0601   -0.6545 H   0  0  0  0  0
   -0.6154   -0.4266   -2.4019 H   0  0  0  0  0
   -5.5088    1.5610   -3.1269 H   0  0  0  0  0
   -6.5505    3.0206   -5.0718 H   0  0  0  0  0
   -8.8406    3.1235   -5.9913 H   0  0  0  0  0
  -10.7474    3.7291   -4.5235 H   0  0  0  0  0
  -10.3728    4.1836   -2.1236 H   0  0  0  0  0
   -0.8163    4.5253   -1.0717 H   0  0  0  0  0
    1.6652    4.9025   -1.5671 H   0  0  0  0  0
    1.9442    3.5917   -0.4277 H   0  0  0  0  0
    2.2559    5.6597    0.7678 H   0  0  0  0  0
    0.8259    4.8448    1.3881 H   0  0  0  0  0
   -0.6504    6.3894    0.1252 H   0  0  0  0  0
    0.7692    6.9652   -1.8111 H   0  0  0  0  0
    1.9631    7.7177   -0.7514 H   0  0  0  0  0
    0.5856    9.4146   -1.8037 H   0  0  0  0  0
   -0.9126    8.6520   -1.2512 H   0  0  0  0  0
   -0.2403    9.4023    2.3573 H   0  0  0  0  0
   -1.4059    8.5996    1.2798 H   0  0  0  0  0
    1.4721    7.7402    1.8639 H   0  0  0  0  0
    0.0036    6.9459    2.4344 H   0  0  0  0  0
   -2.1246   10.7771    1.1689 H   0  0  0  0  0
   -2.6640   13.1546    0.8198 H   0  0  0  0  0
    0.8773   13.8558   -1.1508 H   0  0  0  0  0
    1.5975   11.4938   -0.8886 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
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 22 23  1  0  0  0
 22 46  1  0  0  0
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 23 28  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL241935

>  <PubChem CID>
23630612

>  <Formula>
C24H26BrClN6O2

>  <Molecular Weight>
545.866000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=C(C(=N1)NC(=O)C2=CC=CC=C2Cl)Br)C(=O)NCCC3CCN(CC3)C4=CC=NC=C4

>  <Isomeric SMILES>
CN1C(=C(C(=N1)NC(=O)C2=CC=CC=C2Cl)Br)C(=O)NCCC3CCN(CC3)C4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C24H26BrClN6O2/c1-31-21(20(25)22(30-31)29-23(33)18-4-2-3-5-19(18)26)24(34)28-13-6-16-9-14-32(15-10-16)17-7-11-27-12-8-17/h2-5,7-8,11-12,16H,6,9-10,13-15H2,1H3,(H,28,34)(H,29,30,33)

>  <InChI Key>
ASAUYKLLTQQFHN-UHFFFAOYSA-N

