
 CHEMBL2391285

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.3147    0.1236   -0.4615 C   0  0  0  0  0
    2.7850   -0.0298   -0.1673 C   0  0  0  0  0
    3.5003    1.0441   -0.0617 N   0  0  0  0  0
    4.8328    0.8981    0.2580 N   0  0  0  0  0
    5.4692   -0.3267    0.4402 C   0  0  0  0  0
    6.6691   -0.4416    0.6718 O   0  0  0  0  0
    4.6145   -1.5351    0.2788 C   0  0  0  0  0
    3.3202   -1.3947   -0.0335 C   0  0  0  0  0
    5.2803   -2.8762    0.4112 C   0  0  0  0  0
    5.3127   -3.3947    1.8130 C   0  0  0  0  0
    6.3122   -4.1672    2.3725 C   0  0  0  0  0
    6.0143   -4.4957    3.6542 O   0  0  0  0  0
    4.8162   -3.9286    3.9385 C   0  0  0  0  0
    4.3381   -3.2472    2.8446 C   0  0  0  0  0
    5.6255    2.1313    0.3071 C   0  0  0  0  0
    6.2068    2.4961   -1.0659 C   0  0  0  0  0
    7.0613    3.3726   -1.1744 O   0  0  0  0  0
    5.6048    1.8155   -2.1110 N   0  0  0  0  0
    5.9354    1.8271   -3.4750 C   0  0  0  0  0
    6.9887    2.5667   -4.0145 C   0  0  0  0  0
    7.2594    2.5156   -5.3866 C   0  0  0  0  0
    6.4795    1.7180   -6.2197 C   0  0  0  0  0
    5.4316    0.9679   -5.6938 C   0  0  0  0  0
    5.1613    1.0247   -4.3239 C   0  0  0  0  0
    6.8438    1.6519   -8.0726 Br  0  0  0  0  0
    0.8149   -0.8457   -0.5348 H   0  0  0  0  0
    1.1888    0.6600   -1.4064 H   0  0  0  0  0
    0.8465    0.7010    0.3414 H   0  0  0  0  0
    2.6593   -2.2387   -0.1820 H   0  0  0  0  0
    6.2965   -2.8366   -0.0016 H   0  0  0  0  0
    4.7492   -3.6122   -0.2079 H   0  0  0  0  0
    7.2519   -4.5540    2.0017 H   0  0  0  0  0
    4.4433   -4.0988    4.9386 H   0  0  0  0  0
    3.4022   -2.7084    2.8044 H   0  0  0  0  0
    6.4558    2.0060    1.0093 H   0  0  0  0  0
    4.9852    2.9515    0.6482 H   0  0  0  0  0
    4.8121    1.2461   -1.8265 H   0  0  0  0  0
    7.6208    3.1941   -3.3930 H   0  0  0  0  0
    8.0814    3.1027   -5.7878 H   0  0  0  0  0
    4.8220    0.3390   -6.3368 H   0  0  0  0  0
    4.3409    0.4307   -3.9302 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391285

>  <PubChem CID>
71698972

>  <Formula>
C18H16BrN3O3

>  <Molecular Weight>
402.248000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1)CC2=COC=C2)CC(=O)NC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1)CC2=COC=C2)CC(=O)NC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C18H16BrN3O3/c1-12-8-14(9-13-6-7-25-11-13)18(24)22(21-12)10-17(23)20-16-4-2-15(19)3-5-16/h2-8,11H,9-10H2,1H3,(H,20,23)

>  <InChI Key>
YKRRGFVBYOIVQT-UHFFFAOYSA-N

