
 CHEMBL2391272

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2626   -0.2482    1.3480 C   0  0  0  0  0
    2.7169   -0.1948    0.9814 C   0  0  0  0  0
    3.2122    0.8260    0.1620 C   0  0  0  0  0
    4.5593    0.8447   -0.2117 C   0  0  0  0  0
    5.4250   -0.1688    0.2161 C   0  0  0  0  0
    4.9347   -1.1832    1.0480 C   0  0  0  0  0
    3.5868   -1.2005    1.4173 C   0  0  0  0  0
    6.8457   -0.1397   -0.2411 C   0  0  0  0  0
    7.4272    1.0007   -0.4580 N   0  0  0  0  0
    8.7279    0.9810   -0.9175 N   0  0  0  0  0
    9.4871   -0.1730   -1.0772 C   0  0  0  0  0
   10.6769   -0.1652   -1.3831 O   0  0  0  0  0
    8.7716   -1.4597   -0.8695 C   0  0  0  0  0
    7.4986   -1.4471   -0.4585 C   0  0  0  0  0
    9.5231   -2.7332   -1.1407 C   0  0  0  0  0
    9.4283   -3.1600   -2.5881 C   0  0  0  0  0
   10.3442   -2.6613   -3.5294 C   0  0  0  0  0
   10.2390   -3.0067   -4.8772 C   0  0  0  0  0
    9.2286   -3.8790   -5.2836 C   0  0  0  0  0
    8.3093   -4.3776   -4.3606 C   0  0  0  0  0
    8.4041   -4.0150   -3.0180 C   0  0  0  0  0
   11.0689   -2.5717   -5.8742 O   0  0  0  0  0
   11.8126   -1.3901   -5.5929 C   0  0  0  0  0
    9.3448    2.2774   -1.2046 C   0  0  0  0  0
   10.0093    2.8960    0.0267 C   0  0  0  0  0
   10.8793    3.7558   -0.0955 O   0  0  0  0  0
    9.4132    2.5102    1.2153 N   0  0  0  0  0
    9.7659    2.8782    2.5246 C   0  0  0  0  0
   10.8807    3.6620    2.8385 C   0  0  0  0  0
   11.1730    3.9745    4.1701 C   0  0  0  0  0
   10.3506    3.5022    5.1834 C   0  0  0  0  0
    9.2402    2.7210    4.8921 C   0  0  0  0  0
    8.9490    2.4073    3.5620 C   0  0  0  0  0
   10.6319    3.8010    6.4587 F   0  0  0  0  0
    0.7908    0.7343    1.2444 H   0  0  0  0  0
    1.1399   -0.5616    2.3901 H   0  0  0  0  0
    0.7396   -0.9571    0.6985 H   0  0  0  0  0
    2.5515    1.6131   -0.1963 H   0  0  0  0  0
    4.9201    1.6447   -0.8551 H   0  0  0  0  0
    5.5815   -1.9670    1.4310 H   0  0  0  0  0
    3.2175   -2.0051    2.0505 H   0  0  0  0  0
    6.9385   -2.3647   -0.3397 H   0  0  0  0  0
    9.1320   -3.5414   -0.5069 H   0  0  0  0  0
   10.5756   -2.6422   -0.8437 H   0  0  0  0  0
   11.1364   -2.0032   -3.1828 H   0  0  0  0  0
    9.1505   -4.1604   -6.3307 H   0  0  0  0  0
    7.5180   -5.0446   -4.6924 H   0  0  0  0  0
    7.6758   -4.4064   -2.3121 H   0  0  0  0  0
   12.3173   -1.0867   -6.5151 H   0  0  0  0  0
   12.5847   -1.5776   -4.8400 H   0  0  0  0  0
   11.1527   -0.5703   -5.2879 H   0  0  0  0  0
    8.5731    2.9641   -1.5688 H   0  0  0  0  0
   10.1059    2.1561   -1.9828 H   0  0  0  0  0
    8.6053    1.9006    1.0951 H   0  0  0  0  0
   11.5479    4.0395    2.0697 H   0  0  0  0  0
   12.0387    4.5813    4.4153 H   0  0  0  0  0
    8.6097    2.3627    5.6987 H   0  0  0  0  0
    8.0756    1.7968    3.3480 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 22 23  1  0  0  0
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 23 50  1  0  0  0
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 24 25  1  0  0  0
 24 52  1  0  0  0
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 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391272

>  <PubChem CID>
71698795

>  <Formula>
C27H24FN3O3

>  <Molecular Weight>
457.505000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NN(C(=O)C(=C2)CC3=CC(=CC=C3)OC)CC(=O)NC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NN(C(=O)C(=C2)CC3=CC(=CC=C3)OC)CC(=O)NC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C27H24FN3O3/c1-18-6-8-20(9-7-18)25-16-21(14-19-4-3-5-24(15-19)34-2)27(33)31(30-25)17-26(32)29-23-12-10-22(28)11-13-23/h3-13,15-16H,14,17H2,1-2H3,(H,29,32)

>  <InChI Key>
PIGFTYCSVKYXPU-UHFFFAOYSA-N

