
 CHEMBL2391261

 52 55  0  0  0  0  0  0  0  0999 V2000
    3.9911    7.2164    4.8074 C   0  0  0  0  0
    4.1132    6.0879    3.9506 O   0  0  0  0  0
    4.1224    6.3316    2.6051 C   0  0  0  0  0
    4.0961    7.5862    1.9975 C   0  0  0  0  0
    4.1145    7.6944    0.6019 C   0  0  0  0  0
    4.1549    6.5496   -0.2059 C   0  0  0  0  0
    4.1826    5.2932    0.4115 C   0  0  0  0  0
    4.1669    5.1891    1.8046 C   0  0  0  0  0
    4.2033    6.6714   -1.7133 C   0  0  0  0  0
    5.6088    6.7351   -2.2445 C   0  0  0  0  0
    6.2619    7.8835   -2.4598 C   0  0  0  0  0
    7.6665    7.8256   -2.9315 C   0  0  0  0  0
    8.2812    6.7059   -3.1631 N   0  0  0  0  0
    7.5991    5.5259   -2.9797 N   0  0  0  0  0
    6.2877    5.4477   -2.5416 C   0  0  0  0  0
    5.7194    4.3781   -2.3342 O   0  0  0  0  0
    8.3459    4.3014   -3.2771 C   0  0  0  0  0
    9.1048    3.7220   -2.0761 C   0  0  0  0  0
   10.1259    3.0578   -2.2562 O   0  0  0  0  0
    8.4576    3.8678   -0.8610 N   0  0  0  0  0
    8.9269    3.5192    0.4188 C   0  0  0  0  0
   10.2106    3.0339    0.6737 C   0  0  0  0  0
   10.6068    2.7300    1.9811 C   0  0  0  0  0
    9.7188    2.9155    3.0374 C   0  0  0  0  0
    8.4377    3.4042    2.7998 C   0  0  0  0  0
    8.0459    3.7063    1.4927 C   0  0  0  0  0
   10.2572    2.5080    4.8023 Br  0  0  0  0  0
    8.3709    9.0868   -3.1314 C   0  0  0  0  0
    7.8629   10.3452   -3.4088 C   0  0  0  0  0
    8.8803   11.3386   -3.5237 C   0  0  0  0  0
   10.1359   10.8131   -3.3286 C   0  0  0  0  0
   10.0866    9.1339   -3.0238 S   0  0  0  0  0
    3.9653    6.8521    5.8390 H   0  0  0  0  0
    3.0559    7.7551    4.6213 H   0  0  0  0  0
    4.8562    7.8804    4.7102 H   0  0  0  0  0
    4.0624    8.5012    2.5794 H   0  0  0  0  0
    4.0927    8.6848    0.1531 H   0  0  0  0  0
    4.2150    4.3832   -0.1854 H   0  0  0  0  0
    4.1868    4.2065    2.2704 H   0  0  0  0  0
    3.6491    7.5713   -2.0131 H   0  0  0  0  0
    3.6465    5.8446   -2.1722 H   0  0  0  0  0
    5.8156    8.8434   -2.2397 H   0  0  0  0  0
    9.0698    4.5279   -4.0683 H   0  0  0  0  0
    7.6603    3.5309   -3.6463 H   0  0  0  0  0
    7.5101    4.2226   -0.9008 H   0  0  0  0  0
   10.9326    2.8872   -0.1238 H   0  0  0  0  0
   11.6108    2.3532    2.1572 H   0  0  0  0  0
    7.7385    3.5568    3.6175 H   0  0  0  0  0
    7.0432    4.0922    1.3281 H   0  0  0  0  0
    6.8097   10.5581   -3.5446 H   0  0  0  0  0
    8.6999   12.3841   -3.7429 H   0  0  0  0  0
   11.0846   11.3316   -3.3572 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 42  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 43  1  0  0  0
 17 44  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 49  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 30 31  2  0  0  0
 30 51  1  0  0  0
 31 32  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391261

>  <PubChem CID>
71698621

>  <Formula>
C24H20BrN3O3S

>  <Molecular Weight>
510.406000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=CS4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C24H20BrN3O3S/c1-31-20-10-4-16(5-11-20)13-17-14-21(22-3-2-12-32-22)27-28(24(17)30)15-23(29)26-19-8-6-18(25)7-9-19/h2-12,14H,13,15H2,1H3,(H,26,29)

>  <InChI Key>
VROSUPCUGJFTRW-UHFFFAOYSA-N

