
 CHEMBL2391286

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.4002    0.0974   -0.6796 C   0  0  0  0  0
    2.8584   -0.0547   -0.3277 C   0  0  0  0  0
    3.5818    1.0159   -0.2497 N   0  0  0  0  0
    4.8896    0.8720    0.1514 N   0  0  0  0  0
    5.4787   -0.3427    0.4942 C   0  0  0  0  0
    6.6286   -0.4396    0.9086 O   0  0  0  0  0
    4.6421   -1.5603    0.2968 C   0  0  0  0  0
    3.3700   -1.4177   -0.0972 C   0  0  0  0  0
    5.3016   -2.8985    0.5092 C   0  0  0  0  0
    4.6382   -3.7297    1.5754 C   0  0  0  0  0
    3.6534   -4.6752    1.3473 C   0  0  0  0  0
    3.1325   -5.4531    2.7777 S   0  0  0  0  0
    4.2341   -4.5586    3.7277 C   0  0  0  0  0
    4.9707   -3.6748    2.9703 C   0  0  0  0  0
    5.6386    2.1088    0.3765 C   0  0  0  0  0
    6.5992    2.4602   -0.7632 C   0  0  0  0  0
    7.5214    3.2503   -0.5669 O   0  0  0  0  0
    6.2300    1.9400   -1.9933 N   0  0  0  0  0
    6.9082    2.0717   -3.2221 C   0  0  0  0  0
    8.1185    2.7545   -3.3747 C   0  0  0  0  0
    8.7474    2.8266   -4.6238 C   0  0  0  0  0
    8.1672    2.2125   -5.7278 C   0  0  0  0  0
    6.9608    1.5309   -5.5961 C   0  0  0  0  0
    6.3338    1.4624   -4.3461 C   0  0  0  0  0
    9.0224    2.2992   -7.4103 Br  0  0  0  0  0
    0.8937   -0.8700   -0.7292 H   0  0  0  0  0
    1.3099    0.5961   -1.6484 H   0  0  0  0  0
    0.9110    0.7100    0.0838 H   0  0  0  0  0
    2.7103   -2.2581   -0.2664 H   0  0  0  0  0
    6.3628   -2.7961    0.7634 H   0  0  0  0  0
    5.2886   -3.4492   -0.4413 H   0  0  0  0  0
    3.2089   -4.9546    0.4016 H   0  0  0  0  0
    4.2922   -4.7252    4.7948 H   0  0  0  0  0
    5.7263   -3.0224    3.3947 H   0  0  0  0  0
    6.2227    2.0090    1.2973 H   0  0  0  0  0
    4.9333    2.9390    0.4946 H   0  0  0  0  0
    5.3637    1.4092   -1.9895 H   0  0  0  0  0
    8.6095    3.2420   -2.5375 H   0  0  0  0  0
    9.6891    3.3625   -4.7132 H   0  0  0  0  0
    6.5015    1.0489   -6.4549 H   0  0  0  0  0
    5.3936    0.9244   -4.2658 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>
CHEMBL2391286

>  <PubChem CID>
71699059

>  <Formula>
C18H16BrN3O2S

>  <Molecular Weight>
418.309000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H16BrN3O2S/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>
CCHQYZAAGWDVKT-UHFFFAOYSA-N

