
 CHEMBL2391255

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.4891   -0.5394   -2.0571 C   0  0  0  0  0
    2.6552    0.2098   -1.0344 C   0  0  0  0  0
    3.1889    1.5737   -0.6152 C   0  0  0  0  0
    2.3144    2.5005   -0.3774 N   0  0  0  0  0
    2.7613    3.7074    0.1050 N   0  0  0  0  0
    4.0926    3.9962    0.3811 C   0  0  0  0  0
    4.4673    5.0515    0.8833 O   0  0  0  0  0
    5.0799    2.9541   -0.0136 C   0  0  0  0  0
    4.6437    1.7651   -0.4509 C   0  0  0  0  0
    6.5385    3.2956    0.1249 C   0  0  0  0  0
    7.0766    4.0273   -1.0872 C   0  0  0  0  0
    7.6077    3.3142   -2.1769 C   0  0  0  0  0
    8.0655    3.9893   -3.3116 C   0  0  0  0  0
    7.9695    5.3801   -3.3709 C   0  0  0  0  0
    7.4495    6.0986   -2.2960 C   0  0  0  0  0
    7.0067    5.4256   -1.1587 C   0  0  0  0  0
    8.5836    3.3970   -4.4307 O   0  0  0  0  0
    9.1712    2.1151   -4.2429 C   0  0  0  0  0
    1.7294    4.6977    0.4206 C   0  0  0  0  0
    1.4673    5.7048   -0.7075 C   0  0  0  0  0
    0.6522    6.6107   -0.5447 O   0  0  0  0  0
    2.2063    5.4758   -1.8542 N   0  0  0  0  0
    2.2491    6.2403   -3.0328 C   0  0  0  0  0
    1.4287    7.3426   -3.2792 C   0  0  0  0  0
    1.5355    8.0531   -4.4805 C   0  0  0  0  0
    2.4711    7.6666   -5.4371 C   0  0  0  0  0
    3.2991    6.5715   -5.2031 C   0  0  0  0  0
    3.1836    5.8596   -4.0051 C   0  0  0  0  0
    2.6341    8.7272   -7.2153 I   0  0  0  0  0
    2.9562   -1.4356   -2.3916 H   0  0  0  0  0
    4.4425   -0.8696   -1.6335 H   0  0  0  0  0
    3.6998    0.0833   -2.9317 H   0  0  0  0  0
    2.5408   -0.3958   -0.1283 H   0  0  0  0  0
    1.6505    0.3559   -1.4514 H   0  0  0  0  0
    5.3239    0.9725   -0.7270 H   0  0  0  0  0
    7.1279    2.3806    0.2740 H   0  0  0  0  0
    6.7198    3.8876    1.0309 H   0  0  0  0  0
    7.6421    2.2311   -2.1272 H   0  0  0  0  0
    8.3127    5.9085   -4.2569 H   0  0  0  0  0
    7.3861    7.1827   -2.3454 H   0  0  0  0  0
    6.5953    6.0016   -0.3305 H   0  0  0  0  0
    9.6861    1.8454   -5.1701 H   0  0  0  0  0
    8.4070    1.3545   -4.0562 H   0  0  0  0  0
    9.9154    2.1326   -3.4391 H   0  0  0  0  0
    2.0298    5.2618    1.3102 H   0  0  0  0  0
    0.7921    4.1732    0.6368 H   0  0  0  0  0
    2.8022    4.6563   -1.8218 H   0  0  0  0  0
    0.6867    7.6726   -2.5590 H   0  0  0  0  0
    0.8806    8.9045   -4.6473 H   0  0  0  0  0
    4.0393    6.2610   -5.9357 H   0  0  0  0  0
    3.8479    5.0150   -3.8378 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  9  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391255

>  <PubChem CID>
71698528

>  <Formula>
C22H22IN3O3

>  <Molecular Weight>
503.340000

>  <IUPAC Name>
2-[3-ethyl-5-[(3-methoxyphenyl)methyl]-6-oxopyridazin-1-yl]-N-(4-iodophenyl)acetamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=NN(C(=O)C(=C1)CC2=CC(=CC=C2)OC)CC(=O)NC3=CC=C(C=C3)I

>  <Isomeric SMILES>
CCC1=NN(C(=O)C(=C1)CC2=CC(=CC=C2)OC)CC(=O)NC3=CC=C(C=C3)I

>  <InChI Std. ID>
InChI=1S/C22H22IN3O3/c1-3-18-13-16(11-15-5-4-6-20(12-15)29-2)22(28)26(25-18)14-21(27)24-19-9-7-17(23)8-10-19/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,27)

>  <InChI Key>
QPAXHVPVXIAMHT-UHFFFAOYSA-N

