
 CHEMBL2391267

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.0068    7.7521   -5.8899 C   0  0  0  0  0
    2.7131    8.0494   -4.5296 O   0  0  0  0  0
    3.2008    7.1701   -3.6025 C   0  0  0  0  0
    3.2677    7.6652   -2.2991 C   0  0  0  0  0
    3.7577    6.8711   -1.2597 C   0  0  0  0  0
    4.1714    5.5564   -1.5089 C   0  0  0  0  0
    4.0818    5.0577   -2.8156 C   0  0  0  0  0
    3.5982    5.8582   -3.8558 C   0  0  0  0  0
    4.7348    4.7005   -0.3964 C   0  0  0  0  0
    6.2348    4.7835   -0.3089 C   0  0  0  0  0
    6.8689    5.6578    0.4820 C   0  0  0  0  0
    8.3465    5.6427    0.4854 C   0  0  0  0  0
    9.0609    4.8291   -0.2273 N   0  0  0  0  0
    8.4079    3.9174   -1.0199 N   0  0  0  0  0
    7.0257    3.8022   -1.1016 C   0  0  0  0  0
    6.4604    2.9652   -1.7998 O   0  0  0  0  0
    9.2568    2.9424   -1.7062 C   0  0  0  0  0
    9.6311    3.2930   -3.1522 C   0  0  0  0  0
   10.4104    2.5678   -3.7706 O   0  0  0  0  0
    8.9890    4.4054   -3.6638 N   0  0  0  0  0
    9.0409    4.9073   -4.9776 C   0  0  0  0  0
    9.9030    4.4237   -5.9645 C   0  0  0  0  0
    9.8752    4.9580   -7.2577 C   0  0  0  0  0
    8.9796    5.9768   -7.5680 C   0  0  0  0  0
    8.1207    6.4765   -6.5932 C   0  0  0  0  0
    8.1567    5.9461   -5.2997 C   0  0  0  0  0
    8.9254    6.6816   -9.3203 Br  0  0  0  0  0
    9.0355    6.5933    1.4046 C   0  0  0  0  0
    8.5409    7.8793    1.6588 C   0  0  0  0  0
    9.2083    8.7203    2.5559 C   0  0  0  0  0
   10.3709    8.2820    3.1897 C   0  0  0  0  0
   10.8821    7.0135    2.9263 C   0  0  0  0  0
   10.2183    6.1716    2.0304 C   0  0  0  0  0
   11.1792    9.3154    4.3018 Cl  0  0  0  0  0
    2.6724    8.5998   -6.4955 H   0  0  0  0  0
    2.4608    6.8667   -6.2293 H   0  0  0  0  0
    4.0853    7.6355   -6.0443 H   0  0  0  0  0
    2.9423    8.6825   -2.0949 H   0  0  0  0  0
    3.8064    7.2885   -0.2570 H   0  0  0  0  0
    4.3862    4.0349   -3.0350 H   0  0  0  0  0
    3.5320    5.4215   -4.8469 H   0  0  0  0  0
    4.4008    3.6626   -0.5196 H   0  0  0  0  0
    4.2874    5.0174    0.5561 H   0  0  0  0  0
    6.3276    6.3525    1.1113 H   0  0  0  0  0
    8.7463    1.9734   -1.7261 H   0  0  0  0  0
   10.1857    2.8307   -1.1355 H   0  0  0  0  0
    8.3725    4.8840   -3.0189 H   0  0  0  0  0
   10.6173    3.6318   -5.7601 H   0  0  0  0  0
   10.5552    4.5652   -8.0091 H   0  0  0  0  0
    7.4169    7.2700   -6.8281 H   0  0  0  0  0
    7.4691    6.3418   -4.5561 H   0  0  0  0  0
    7.6530    8.2545    1.1577 H   0  0  0  0  0
    8.8205    9.7168    2.7534 H   0  0  0  0  0
   11.7924    6.6721    3.4130 H   0  0  0  0  0
   10.6233    5.1807    1.8328 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 44  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 45  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 30 31  2  0  0  0
 30 53  1  0  0  0
 31 32  1  0  0  0
 31 34  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>
CHEMBL2391267

>  <PubChem CID>
71698711

>  <Formula>
C26H21BrClN3O3

>  <Molecular Weight>
538.826000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C26H21BrClN3O3/c1-34-23-12-2-17(3-13-23)14-19-15-24(18-4-8-21(28)9-5-18)30-31(26(19)33)16-25(32)29-22-10-6-20(27)7-11-22/h2-13,15H,14,16H2,1H3,(H,29,32)

>  <InChI Key>
WULQXLHBKOYXTP-UHFFFAOYSA-N

