
 CHEMBL2391257

 61 64  0  0  0  0  0  0  0  0999 V2000
    5.0819    5.7395    4.7170 C   0  0  0  0  0
    5.7055    5.1622    3.5756 O   0  0  0  0  0
    5.1818    3.9696    3.1584 C   0  0  0  0  0
    4.5472    3.0345    3.9740 C   0  0  0  0  0
    4.0739    1.8385    3.4271 C   0  0  0  0  0
    4.2386    1.5709    2.0675 C   0  0  0  0  0
    4.8802    2.4993    1.2395 C   0  0  0  0  0
    5.3571    3.6929    1.8017 C   0  0  0  0  0
    5.0965    2.2076   -0.2268 C   0  0  0  0  0
    6.3370    1.3984   -0.4865 C   0  0  0  0  0
    7.5742    1.8541   -0.2567 C   0  0  0  0  0
    8.7176    0.9640   -0.5464 C   0  0  0  0  0
    8.5953   -0.1713   -1.1580 N   0  0  0  0  0
    7.3288   -0.6091   -1.4623 N   0  0  0  0  0
    6.1715    0.0355   -1.0533 C   0  0  0  0  0
    5.0602   -0.4863   -1.1289 O   0  0  0  0  0
    7.2482   -1.8723   -2.1932 C   0  0  0  0  0
    7.1814   -3.1196   -1.3066 C   0  0  0  0  0
    7.8376   -4.1187   -1.6012 O   0  0  0  0  0
    6.2244   -3.0545   -0.3069 N   0  0  0  0  0
    5.8580   -4.0627    0.6065 C   0  0  0  0  0
    6.3756   -5.3602    0.5890 C   0  0  0  0  0
    5.9469   -6.3110    1.5215 C   0  0  0  0  0
    5.0040   -5.9625    2.4852 C   0  0  0  0  0
    4.4839   -4.6724    2.5209 C   0  0  0  0  0
    4.9060   -3.7284    1.5797 C   0  0  0  0  0
    4.4297   -7.2468    3.7461 Br  0  0  0  0  0
   10.1030    1.4542   -0.1135 C   0  0  0  0  0
   10.9790    0.3314    0.4608 C   0  0  0  0  0
   11.6910   -0.5158   -0.5930 C   0  0  0  0  0
   12.4101    0.3414   -1.6260 C   0  0  0  0  0
   11.4634    1.3429   -2.2754 C   0  0  0  0  0
   10.7929    2.2365   -1.2362 C   0  0  0  0  0
    5.3441    5.1938    5.6284 H   0  0  0  0  0
    3.9955    5.7971    4.5893 H   0  0  0  0  0
    5.4607    6.7610    4.8206 H   0  0  0  0  0
    4.4231    3.2004    5.0390 H   0  0  0  0  0
    3.5807    1.1099    4.0659 H   0  0  0  0  0
    3.8653    0.6334    1.6576 H   0  0  0  0  0
    5.8649    4.4274    1.1805 H   0  0  0  0  0
    5.1626    3.1536   -0.7814 H   0  0  0  0  0
    4.1970    1.7227   -0.6253 H   0  0  0  0  0
    7.7722    2.8387    0.1459 H   0  0  0  0  0
    8.1283   -1.9486   -2.8419 H   0  0  0  0  0
    6.3569   -1.8684   -2.8315 H   0  0  0  0  0
    5.6933   -2.1890   -0.2525 H   0  0  0  0  0
    7.1069   -5.6738   -0.1491 H   0  0  0  0  0
    6.3552   -7.3173    1.4797 H   0  0  0  0  0
    3.7508   -4.3914    3.2725 H   0  0  0  0  0
    4.4868   -2.7257    1.6230 H   0  0  0  0  0
    9.9249    2.1596    0.7109 H   0  0  0  0  0
   10.3849   -0.3227    1.1108 H   0  0  0  0  0
   11.7452    0.7897    1.0999 H   0  0  0  0  0
   12.4132   -1.1760   -0.0986 H   0  0  0  0  0
   10.9745   -1.1715   -1.0997 H   0  0  0  0  0
   13.2381    0.8766   -1.1451 H   0  0  0  0  0
   12.8506   -0.3022   -2.3957 H   0  0  0  0  0
   12.0220    1.9661   -2.9836 H   0  0  0  0  0
   10.7018    0.8101   -2.8565 H   0  0  0  0  0
   11.5608    2.8810   -0.7882 H   0  0  0  0  0
   10.0813    2.9029   -1.7380 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 33  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391257

>  <PubChem CID>
71698530

>  <Formula>
C26H28BrN3O3

>  <Molecular Weight>
510.432000

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

>  <XlogP>
5.4

>  <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)C4CCCCC4

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C26H28BrN3O3/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/h5-6,9-13,15-16,19H,2-4,7-8,14,17H2,1H3,(H,28,31)

>  <InChI Key>
SYXGSLHNPIOSGT-UHFFFAOYSA-N

