
 CHEMBL2207521

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.9462   -0.6644    1.3968 C   0  0  0  0  0
    2.4688   -0.2098    0.0157 C   0  0  0  0  0
    0.9770   -0.5116   -0.1620 C   0  0  0  0  0
    2.8257    1.2488   -0.2097 C   0  0  0  0  0
    4.0164    1.5768   -0.8678 C   0  0  0  0  0
    4.3903    2.9146   -1.0576 C   0  0  0  0  0
    3.5904    3.9743   -0.5993 C   0  0  0  0  0
    2.4052    3.6333    0.0673 C   0  0  0  0  0
    2.0292    2.2960    0.2613 C   0  0  0  0  0
    4.0255    5.3379   -0.7502 N   0  0  0  0  0
    3.2253    6.4458   -0.4507 C   0  0  0  0  0
    2.0016    6.4406   -0.3205 O   0  0  0  0  0
    3.9631    7.7423   -0.2561 C   0  0  0  0  0
    5.2024    7.8854   -0.7489 C   0  0  0  0  0
    5.7925    6.6682   -1.3213 C   0  0  0  0  0
    5.2890    5.4787   -1.2845 N   0  0  0  0  0
    6.0190    9.1071   -0.7049 C   0  0  0  0  0
    7.1264    9.2051   -1.2082 O   0  0  0  0  0
    5.4816   10.1426   -0.0478 O   0  0  0  0  0
    3.2987    8.7786    0.3935 O   0  0  0  0  0
    2.7576    8.5168    1.6349 C   0  0  0  0  0
    1.5841    9.1945    1.9583 C   0  0  0  0  0
    0.9705    8.9724    3.1929 C   0  0  0  0  0
    1.5334    8.0916    4.1203 C   0  0  0  0  0
    2.7184    7.4280    3.8007 C   0  0  0  0  0
    3.3375    7.6487    2.5651 C   0  0  0  0  0
    0.8291    7.9545    5.2850 O   0  0  0  0  0
    1.5011    7.3137    6.3621 C   0  0  0  0  0
    4.0267   -0.5194    1.5074 H   0  0  0  0  0
    2.7352   -1.7283    1.5496 H   0  0  0  0  0
    2.4526   -0.1039    2.1988 H   0  0  0  0  0
    2.9973   -0.8083   -0.7383 H   0  0  0  0  0
    0.3670   -0.0542    0.6243 H   0  0  0  0  0
    0.7996   -1.5921   -0.1229 H   0  0  0  0  0
    0.6136   -0.1466   -1.1285 H   0  0  0  0  0
    4.6758    0.7929   -1.2345 H   0  0  0  0  0
    5.3294    3.1104   -1.5696 H   0  0  0  0  0
    1.7436    4.3863    0.4845 H   0  0  0  0  0
    1.1072    2.0977    0.8019 H   0  0  0  0  0
    6.7887    6.7840   -1.7783 H   0  0  0  0  0
    6.1458   10.8605   -0.1070 H   0  0  0  0  0
    1.1337    9.8780    1.2446 H   0  0  0  0  0
    0.0448    9.4886    3.4339 H   0  0  0  0  0
    3.1807    6.7233    4.4839 H   0  0  0  0  0
    4.2637    7.1262    2.3498 H   0  0  0  0  0
    0.8425    7.3501    7.2353 H   0  0  0  0  0
    2.4255    7.8421    6.6178 H   0  0  0  0  0
    1.6966    6.2596    6.1396 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2207521

>  <PubChem CID>
46835806

>  <Formula>
C21H20N2O5

>  <Molecular Weight>
380.400000

>  <IUPAC Name>
5-(4-methoxyphenoxy)-6-oxo-1-(4-propan-2-ylphenyl)pyridazine-4-carboxylic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)C(=O)O)OC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)C(=O)O)OC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C21H20N2O5/c1-13(2)14-4-6-15(7-5-14)23-20(24)19(18(12-22-23)21(25)26)28-17-10-8-16(27-3)9-11-17/h4-13H,1-3H3,(H,25,26)

>  <InChI Key>
AFWJICHNVBXWKE-UHFFFAOYSA-N

