
 CHEMBL1760331

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.3804   -0.7839   -1.5732 C   0  0  0  0  0
    1.7346    0.4728   -1.3799 O   0  0  0  0  0
    2.5466    1.5777   -1.4762 C   0  0  0  0  0
    2.3211    2.6885   -0.6197 C   0  0  0  0  0
    3.2063    3.7797   -0.7817 C   0  0  0  0  0
    4.1873    3.8123   -1.7753 C   0  0  0  0  0
    4.3444    2.7427   -2.6389 C   0  0  0  0  0
    3.5279    1.6269   -2.4866 C   0  0  0  0  0
    5.2016    5.1940   -1.9329 Cl  0  0  0  0  0
    1.3540    2.7701    0.3969 N   0  0  0  0  0
    0.5733    4.0305    0.4988 C   0  0  0  0  0
   -0.7018    3.9541   -0.3612 C   0  0  0  0  0
   -1.5221    2.7779   -0.0285 N   0  0  0  0  0
   -0.7658    1.5158   -0.0396 C   0  0  0  0  0
    0.5285    1.6069    0.7947 C   0  0  0  0  0
   -2.8599    2.7044   -0.4191 C   0  0  0  0  0
   -3.3377    1.6767   -0.8977 O   0  0  0  0  0
   -3.6953    3.8567   -0.1948 C   0  0  0  0  0
   -3.6477    4.9070    0.7013 C   0  0  0  0  0
   -4.8232    5.6748    0.4785 C   0  0  0  0  0
   -5.5591    5.1260   -0.5002 N   0  0  0  0  0
   -4.8775    4.0276   -0.8588 N   0  0  0  0  0
   -5.2636    6.8746    1.1926 C   0  0  0  0  0
   -4.3385    7.7339    1.8041 C   0  0  0  0  0
   -4.7741    8.8624    2.5075 C   0  0  0  0  0
   -6.1369    9.1366    2.6051 C   0  0  0  0  0
   -7.0683    8.2987    1.9984 C   0  0  0  0  0
   -6.6316    7.1745    1.2913 C   0  0  0  0  0
   -6.6701   10.5177    3.4812 Cl  0  0  0  0  0
    2.4339   -1.0246   -2.6393 H   0  0  0  0  0
    1.7670   -1.5506   -1.0901 H   0  0  0  0  0
    3.3747   -0.8136   -1.1134 H   0  0  0  0  0
    3.1586    4.6230   -0.0983 H   0  0  0  0  0
    5.0948    2.7655   -3.4237 H   0  0  0  0  0
    3.6550    0.8040   -3.1836 H   0  0  0  0  0
    1.1381    4.9264    0.2274 H   0  0  0  0  0
    0.2853    4.1646    1.5498 H   0  0  0  0  0
   -1.2654    4.8821   -0.2588 H   0  0  0  0  0
   -0.4374    3.8676   -1.4230 H   0  0  0  0  0
   -1.3983    0.7143    0.3600 H   0  0  0  0  0
   -0.5599    1.2794   -1.0888 H   0  0  0  0  0
    0.2381    1.7626    1.8434 H   0  0  0  0  0
    1.0914    0.6692    0.8080 H   0  0  0  0  0
   -2.8911    5.0736    1.4542 H   0  0  0  0  0
   -5.2721    3.4127   -1.5642 H   0  0  0  0  0
   -3.2708    7.5450    1.7332 H   0  0  0  0  0
   -4.0467    9.5212    2.9747 H   0  0  0  0  0
   -8.1320    8.5082    2.0706 H   0  0  0  0  0
   -7.3675    6.5230    0.8223 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
 10 15  1  0  0  0
 10 11  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 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  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
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 22 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>
CHEMBL1760331

>  <PubChem CID>
54580975

>  <Formula>
C21H20Cl2N4O2

>  <Molecular Weight>
431.317000

>  <IUPAC Name>
[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C(C=C1)Cl)N2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)Cl)N2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H20Cl2N4O2/c1-29-20-7-6-16(23)12-19(20)26-8-10-27(11-9-26)21(28)18-13-17(24-25-18)14-2-4-15(22)5-3-14/h2-7,12-13H,8-11H2,1H3,(H,24,25)

>  <InChI Key>
AJUBYEHJFBHLLN-UHFFFAOYSA-N

