
 CHEMBL2314304

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.9194   10.3205   -4.0358 C   0  0  0  0  0
    2.6796    9.9570   -2.6816 O   0  0  0  0  0
    3.3399    8.8500   -2.2253 C   0  0  0  0  0
    2.8119    8.2896   -1.0603 C   0  0  0  0  0
    3.3956    7.1568   -0.4913 C   0  0  0  0  0
    4.5296    6.5908   -1.0722 C   0  0  0  0  0
    5.0600    7.1414   -2.2406 C   0  0  0  0  0
    4.4695    8.2757   -2.8108 C   0  0  0  0  0
    5.0347    5.4746   -0.4457 O   0  0  0  0  0
    6.3987    5.2319   -0.5271 C   0  0  0  0  0
    7.3232    5.9570    0.1118 C   0  0  0  0  0
    8.7252    5.5539   -0.0379 C   0  0  0  0  0
    9.1458    4.5200   -0.6877 N   0  0  0  0  0
    8.1899    3.7359   -1.2921 N   0  0  0  0  0
    6.8253    4.0203   -1.2916 C   0  0  0  0  0
    5.9886    3.3372   -1.8797 O   0  0  0  0  0
    8.6886    2.5640   -2.0085 C   0  0  0  0  0
    8.9764    2.8546   -3.4817 C   0  0  0  0  0
   10.1399    3.8181   -3.7121 C   0  0  0  0  0
   10.5398    3.5805   -5.1641 C   0  0  0  0  0
   10.1029    2.1542   -5.4965 C   0  0  0  0  0
    9.4391    1.6096   -4.2365 C   0  0  0  0  0
    7.0038    7.3198    1.1038 Cl  0  0  0  0  0
    2.2367   11.1378   -4.2875 H   0  0  0  0  0
    2.7058    9.4860   -4.7124 H   0  0  0  0  0
    3.9411   10.6885   -4.1721 H   0  0  0  0  0
    1.9322    8.7321   -0.5995 H   0  0  0  0  0
    2.9669    6.7221    0.4076 H   0  0  0  0  0
    5.9214    6.6997   -2.7325 H   0  0  0  0  0
    4.9173    8.6883   -3.7087 H   0  0  0  0  0
    9.4725    6.1985    0.4545 H   0  0  0  0  0
    7.9391    1.7670   -1.9341 H   0  0  0  0  0
    9.5881    2.2036   -1.4939 H   0  0  0  0  0
    8.0767    3.2577   -3.9659 H   0  0  0  0  0
   10.9828    3.5772   -3.0527 H   0  0  0  0  0
    9.8616    4.8617   -3.5359 H   0  0  0  0  0
   10.0234    4.2888   -5.8222 H   0  0  0  0  0
   11.6154    3.7224   -5.3098 H   0  0  0  0  0
    9.3908    2.1678   -6.3295 H   0  0  0  0  0
   10.9497    1.5300   -5.7997 H   0  0  0  0  0
    8.6110    0.9331   -4.4698 H   0  0  0  0  0
   10.1743    1.0477   -3.6470 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  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 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2314304

>  <PubChem CID>
50904417

>  <Formula>
C17H19ClN2O3

>  <Molecular Weight>
334.800000

>  <IUPAC Name>
5-chloro-2-(cyclopentylmethyl)-4-(4-methoxyphenoxy)pyridazin-3-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3CCCC3)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3CCCC3)Cl

>  <InChI Std. ID>
InChI=1S/C17H19ClN2O3/c1-22-13-6-8-14(9-7-13)23-16-15(18)10-19-20(17(16)21)11-12-4-2-3-5-12/h6-10,12H,2-5,11H2,1H3

>  <InChI Key>
COYFICDIULMAGI-UHFFFAOYSA-N

