
 CHEMBL2314289

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.7058   -0.2106   -2.0543 C   0  0  0  0  0
    2.1742   -0.0951   -1.7426 C   0  0  0  0  0
    2.8325    1.0798   -2.1612 C   0  0  0  0  0
    4.1991    1.2543   -1.9557 C   0  0  0  0  0
    4.9322    0.2560   -1.3308 C   0  0  0  0  0
    4.2957   -0.9121   -0.9058 C   0  0  0  0  0
    2.9120   -1.1086   -1.0844 C   0  0  0  0  0
    2.3002   -2.2873   -0.5349 N   0  0  0  0  0
    2.9682   -3.5192   -0.4675 C   0  0  0  0  0
    4.0219   -3.7861   -1.0463 O   0  0  0  0  0
    2.3318   -4.5891    0.3743 C   0  0  0  0  0
    1.2229   -4.2872    1.0620 C   0  0  0  0  0
    0.5872   -2.9978    0.7824 C   0  0  0  0  0
    1.0735   -2.0590    0.0451 N   0  0  0  0  0
    0.4588   -5.2659    2.2480 Cl  0  0  0  0  0
    3.0611   -5.7669    0.4863 O   0  0  0  0  0
    2.4327   -6.9861    0.3774 C   0  0  0  0  0
    3.0022   -8.0285    1.1105 C   0  0  0  0  0
    2.4009   -9.2886    1.1235 C   0  0  0  0  0
    1.2277   -9.5191    0.3953 C   0  0  0  0  0
    0.6981   -8.4819   -0.3875 C   0  0  0  0  0
    1.3073   -7.2244   -0.4106 C   0  0  0  0  0
    0.5384  -10.8572    0.4457 C   0  0  0  0  0
   -0.7881  -10.7223    0.9427 O   0  0  0  0  0
    0.4272    0.4500   -2.8834 H   0  0  0  0  0
    0.1056    0.0725   -1.1846 H   0  0  0  0  0
    0.4493   -1.2251   -2.3760 H   0  0  0  0  0
    2.2760    1.8679   -2.6648 H   0  0  0  0  0
    4.6889    2.1663   -2.2859 H   0  0  0  0  0
    5.9974    0.3851   -1.1583 H   0  0  0  0  0
    4.9012   -1.6497   -0.3839 H   0  0  0  0  0
   -0.3952   -2.8292    1.2543 H   0  0  0  0  0
    3.9068   -7.8552    1.6878 H   0  0  0  0  0
    2.8507  -10.0823    1.7165 H   0  0  0  0  0
   -0.2025   -8.6516   -0.9757 H   0  0  0  0  0
    0.8771   -6.4461   -1.0341 H   0  0  0  0  0
    1.0709  -11.5513    1.1041 H   0  0  0  0  0
    0.4981  -11.3029   -0.5530 H   0  0  0  0  0
   -0.8344   -9.8856    1.4366 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
 23 24  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 24 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2314289

>  <PubChem CID>
71519889

>  <Formula>
C18H15ClN2O3

>  <Molecular Weight>
342.779000

>  <IUPAC Name>
5-chloro-4-[4-(hydroxymethyl)phenoxy]-2-(2-methylphenyl)pyridazin-3-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)CO

>  <Isomeric SMILES>
CC1=CC=CC=C1N2C(=O)C(=C(C=N2)Cl)OC3=CC=C(C=C3)CO

>  <InChI Std. ID>
InChI=1S/C18H15ClN2O3/c1-12-4-2-3-5-16(12)21-18(23)17(15(19)10-20-21)24-14-8-6-13(11-22)7-9-14/h2-10,22H,11H2,1H3

>  <InChI Key>
AFHSNKMIHQOULL-UHFFFAOYSA-N

