
 CHEMBL1729987

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.8517    3.1520   -4.4944 C   0  0  0  0  0
   -0.5652    4.2414   -3.4575 C   0  0  0  0  0
   -1.6211    4.2160   -2.3491 C   0  0  0  0  0
    0.8249    4.1763   -2.8510 C   0  0  0  0  0
    1.4954    2.9753   -2.6031 C   0  0  0  0  0
    2.7544    2.9706   -1.9840 C   0  0  0  0  0
    3.3758    4.1595   -1.5670 C   0  0  0  0  0
    2.7074    5.3570   -1.8465 C   0  0  0  0  0
    1.4545    5.3664   -2.4701 C   0  0  0  0  0
    4.6473    4.1191   -0.8845 N   0  0  0  0  0
    5.1934    5.2149   -0.2011 C   0  0  0  0  0
    4.6322    6.2907    0.0033 O   0  0  0  0  0
    6.5716    5.0231    0.3710 C   0  0  0  0  0
    7.0914    3.7937    0.4426 C   0  0  0  0  0
    6.3482    2.7313   -0.2370 C   0  0  0  0  0
    5.2346    2.8688   -0.8696 N   0  0  0  0  0
    8.3584    3.5366    1.1535 C   0  0  0  0  0
    8.8487    2.3444    1.2861 N   0  0  0  0  0
   10.0262    2.4193    2.0383 O   0  0  0  0  0
    7.2241    6.1141    0.9409 O   0  0  0  0  0
    7.3750    7.2558    0.1830 C   0  0  0  0  0
    7.3158    8.4680    0.8674 C   0  0  0  0  0
    7.4944    9.6682    0.1759 C   0  0  0  0  0
    7.7553    9.6659   -1.1961 C   0  0  0  0  0
    7.8094    8.4505   -1.8804 C   0  0  0  0  0
    7.6302    7.2445   -1.1910 C   0  0  0  0  0
    7.9291   10.9039   -1.7510 O   0  0  0  0  0
    8.5195   10.9408   -3.0446 C   0  0  0  0  0
   -0.0842    3.1414   -5.2758 H   0  0  0  0  0
   -1.8188    3.3309   -4.9773 H   0  0  0  0  0
   -0.8930    2.1549   -4.0435 H   0  0  0  0  0
   -0.6543    5.2000   -3.9870 H   0  0  0  0  0
   -1.5795    3.2826   -1.7763 H   0  0  0  0  0
   -2.6281    4.3120   -2.7686 H   0  0  0  0  0
   -1.4749    5.0430   -1.6447 H   0  0  0  0  0
    1.0503    2.0199   -2.8664 H   0  0  0  0  0
    3.2250    2.0063   -1.8056 H   0  0  0  0  0
    3.1321    6.3248   -1.5994 H   0  0  0  0  0
    0.9681    6.3250   -2.6429 H   0  0  0  0  0
    6.8119    1.7296   -0.2171 H   0  0  0  0  0
    8.8676    4.4094    1.5998 H   0  0  0  0  0
   10.2815    1.4819    2.1312 H   0  0  0  0  0
    7.1167    8.4851    1.9352 H   0  0  0  0  0
    7.4365   10.6123    0.7118 H   0  0  0  0  0
    7.9823    8.4079   -2.9505 H   0  0  0  0  0
    7.6943    6.3144   -1.7468 H   0  0  0  0  0
    8.7402   11.9861   -3.2816 H   0  0  0  0  0
    7.8253   10.5654   -3.8030 H   0  0  0  0  0
    9.4657   10.3890   -3.0673 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
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 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1729987

>  <PubChem CID>
46835790

>  <Formula>
C21H21N3O4

>  <Molecular Weight>
379.416000

>  <IUPAC Name>
5-[(E)-hydroxyiminomethyl]-4-(4-methoxyphenoxy)-2-(4-propan-2-ylphenyl)pyridazin-3-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)C=NO)OC3=CC=C(C=C3)OC

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

>  <InChI Std. ID>
InChI=1S/C21H21N3O4/c1-14(2)15-4-6-17(7-5-15)24-21(25)20(16(12-22-24)13-23-26)28-19-10-8-18(27-3)9-11-19/h4-14,26H,1-3H3/b23-13+

>  <InChI Key>
DHWOMVXPTCGVCE-YDZHTSKRSA-N

