
 CHEMBL1965555

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.3808    8.8387   -0.2429 C   0  0  0  0  0
    1.9756    7.7322   -0.9081 O   0  0  0  0  0
    3.2875    7.8726   -1.2668 C   0  0  0  0  0
    3.7104    7.0175   -2.2874 C   0  0  0  0  0
    5.0380    7.0263   -2.7212 C   0  0  0  0  0
    5.9653    7.8527   -2.0855 C   0  0  0  0  0
    5.5408    8.7371   -1.0938 C   0  0  0  0  0
    4.2043    8.7458   -0.6809 C   0  0  0  0  0
    7.3055    7.8786   -2.3905 O   0  0  0  0  0
    7.9674    6.6913   -2.7061 C   0  0  0  0  0
    8.9842    6.6956   -3.5721 C   0  0  0  0  0
    9.6032    5.4120   -3.9141 C   0  0  0  0  0
    9.1913    4.2552   -3.5159 N   0  0  0  0  0
    8.1253    4.2415   -2.6381 N   0  0  0  0  0
    7.6310    5.3937   -2.0291 C   0  0  0  0  0
    6.9315    5.3612   -1.0184 O   0  0  0  0  0
    7.6946    2.9494   -2.0993 C   0  0  0  0  0
    7.8918    1.7836   -3.0406 C   0  0  0  0  0
    6.8982    1.5720   -4.0232 C   0  0  0  0  0
    6.9907    0.5226   -4.9373 C   0  0  0  0  0
    8.0802   -0.3368   -4.8932 C   0  0  0  0  0
    9.0775   -0.1397   -3.9383 C   0  0  0  0  0
    9.0048    0.9199   -3.0133 C   0  0  0  0  0
   10.1490    1.0038   -2.0648 C   0  0  0  0  0
   10.9427    0.1028   -1.8480 O   0  0  0  0  0
   10.3087    2.1906   -1.4648 O   0  0  0  0  0
    9.5760    8.0953   -4.3683 Cl  0  0  0  0  0
    0.3336    8.5854   -0.0508 H   0  0  0  0  0
    1.4012    9.7274   -0.8820 H   0  0  0  0  0
    1.8501    9.0361    0.7256 H   0  0  0  0  0
    2.9988    6.3328   -2.7421 H   0  0  0  0  0
    5.3306    6.3585   -3.5247 H   0  0  0  0  0
    6.2576    9.3997   -0.6158 H   0  0  0  0  0
    3.9237    9.4180    0.1221 H   0  0  0  0  0
   10.4721    5.4533   -4.5917 H   0  0  0  0  0
    6.6197    3.0254   -1.8789 H   0  0  0  0  0
    8.1472    2.7953   -1.1160 H   0  0  0  0  0
    6.0379    2.2375   -4.0794 H   0  0  0  0  0
    6.2136    0.3801   -5.6840 H   0  0  0  0  0
    8.1600   -1.1571   -5.6022 H   0  0  0  0  0
    9.9282   -0.8204   -3.9225 H   0  0  0  0  0
   11.1250    2.0811   -0.9345 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  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 27  1  0  0  0
 12 13  2  0  0  0
 12 35  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 36  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1965555

>  <PubChem CID>
53356633

>  <Formula>
C19H15ClN2O5

>  <Molecular Weight>
386.788000

>  <IUPAC Name>
2-[[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]methyl]benzoic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=CC=CC=C3C(=O)O)Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OC2=C(C=NN(C2=O)CC3=CC=CC=C3C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C19H15ClN2O5/c1-26-13-6-8-14(9-7-13)27-17-16(20)10-21-22(18(17)23)11-12-4-2-3-5-15(12)19(24)25/h2-10H,11H2,1H3,(H,24,25)

>  <InChI Key>
BTTUMLDCCQYDFM-UHFFFAOYSA-N

