
 CHEMBL2391258

 55 58  0  0  0  0  0  0  0  0999 V2000
    8.1939    8.1764   -2.6178 C   0  0  0  0  0
    8.3191    6.9559   -1.8953 O   0  0  0  0  0
    7.6933    5.8757   -2.4585 C   0  0  0  0  0
    7.4773    5.6967   -3.8227 C   0  0  0  0  0
    6.8301    4.5497   -4.2858 C   0  0  0  0  0
    6.4014    3.5743   -3.3874 C   0  0  0  0  0
    6.6429    3.7228   -2.0125 C   0  0  0  0  0
    7.2931    4.8810   -1.5587 C   0  0  0  0  0
    6.1887    2.6569   -1.0384 C   0  0  0  0  0
    6.8068    1.3072   -1.2975 C   0  0  0  0  0
    8.1271    1.0952   -1.2641 C   0  0  0  0  0
    8.6329   -0.2644   -1.5488 C   0  0  0  0  0
    7.8682   -1.2538   -1.9009 N   0  0  0  0  0
    6.5057   -1.0360   -1.9198 N   0  0  0  0  0
    5.8975    0.1790   -1.6260 C   0  0  0  0  0
    4.6816    0.3497   -1.6464 O   0  0  0  0  0
    5.6576   -2.1841   -2.2418 C   0  0  0  0  0
    5.3846   -2.2937   -3.7453 C   0  0  0  0  0
    4.3855   -2.8793   -4.1621 O   0  0  0  0  0
    6.4484   -1.8599   -4.5210 N   0  0  0  0  0
    6.5404   -1.8579   -5.9253 C   0  0  0  0  0
    5.4530   -2.0801   -6.7725 C   0  0  0  0  0
    5.6196   -2.0645   -8.1618 C   0  0  0  0  0
    6.8795   -1.8308   -8.7054 C   0  0  0  0  0
    7.9714   -1.5999   -7.8737 C   0  0  0  0  0
    7.7984   -1.6027   -6.4844 C   0  0  0  0  0
    7.1089   -1.8275  -10.5816 Br  0  0  0  0  0
   10.1088   -0.4773   -1.4347 C   0  0  0  0  0
   10.8983    0.2707   -0.5482 C   0  0  0  0  0
   12.2732    0.0405   -0.4600 C   0  0  0  0  0
   12.8680   -0.9464   -1.2433 C   0  0  0  0  0
   12.0879   -1.7099   -2.1109 C   0  0  0  0  0
   10.7127   -1.4799   -2.2046 C   0  0  0  0  0
    8.6377    8.9717   -2.0114 H   0  0  0  0  0
    7.1399    8.4284   -2.7839 H   0  0  0  0  0
    8.7432    8.1435   -3.5635 H   0  0  0  0  0
    7.8103    6.4261   -4.5536 H   0  0  0  0  0
    6.6586    4.4152   -5.3500 H   0  0  0  0  0
    5.8861    2.6947   -3.7637 H   0  0  0  0  0
    7.4808    5.0268   -0.4963 H   0  0  0  0  0
    5.0931    2.6267   -1.0684 H   0  0  0  0  0
    6.4378    2.9565   -0.0111 H   0  0  0  0  0
    8.8178    1.9086   -1.0798 H   0  0  0  0  0
    4.6996   -2.0924   -1.7241 H   0  0  0  0  0
    6.1548   -3.1014   -1.9100 H   0  0  0  0  0
    7.2689   -1.5774   -3.9880 H   0  0  0  0  0
    4.4546   -2.2550   -6.3814 H   0  0  0  0  0
    4.7588   -2.2356   -8.8029 H   0  0  0  0  0
    8.9586   -1.4215   -8.2914 H   0  0  0  0  0
    8.6630   -1.4266   -5.8514 H   0  0  0  0  0
   10.4651    1.0218    0.1061 H   0  0  0  0  0
   12.8786    0.6249    0.2292 H   0  0  0  0  0
   13.9367   -1.1278   -1.1683 H   0  0  0  0  0
   12.5516   -2.4894   -2.7105 H   0  0  0  0  0
   10.1208   -2.0920   -2.8810 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 28  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 44  1  0  0  0
 17 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 30 31  2  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 32 33  2  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391258

>  <PubChem CID>
71698531

>  <Formula>
C26H22BrN3O3

>  <Molecular Weight>
504.384000

>  <IUPAC Name>
N-(4-bromophenyl)-2-[5-[(3-methoxyphenyl)methyl]-6-oxo-3-phenylpyridazin-1-yl]acetamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H22BrN3O3/c1-33-23-9-5-6-18(15-23)14-20-16-24(19-7-3-2-4-8-19)29-30(26(20)32)17-25(31)28-22-12-10-21(27)11-13-22/h2-13,15-16H,14,17H2,1H3,(H,28,31)

>  <InChI Key>
FQGGSTQSDVYXIC-UHFFFAOYSA-N

