
 CHEMBL2391263

 52 55  0  0  0  0  0  0  0  0999 V2000
    6.7916    4.4888    4.7543 C   0  0  0  0  0
    7.1455    4.2994    3.3900 O   0  0  0  0  0
    6.1944    3.7434    2.5790 C   0  0  0  0  0
    4.9073    3.3659    2.9601 C   0  0  0  0  0
    4.0363    2.8024    2.0243 C   0  0  0  0  0
    4.4461    2.6135    0.7052 C   0  0  0  0  0
    5.7329    2.9909    0.3050 C   0  0  0  0  0
    6.5995    3.5536    1.2545 C   0  0  0  0  0
    6.1976    2.7555   -1.1123 C   0  0  0  0  0
    6.8162    1.3975   -1.3003 C   0  0  0  0  0
    8.1308    1.1769   -1.1721 C   0  0  0  0  0
    8.6516   -0.1889   -1.4109 C   0  0  0  0  0
    7.8874   -1.1693   -1.7938 N   0  0  0  0  0
    6.5337   -0.9461   -1.9102 N   0  0  0  0  0
    5.9180    0.2801   -1.6899 C   0  0  0  0  0
    4.7155    0.4681   -1.8510 O   0  0  0  0  0
    5.7159   -2.1175   -2.2373 C   0  0  0  0  0
    5.4824   -2.3325   -3.7374 C   0  0  0  0  0
    4.8001   -3.2811   -4.1222 O   0  0  0  0  0
    6.0902   -1.3926   -4.5483 N   0  0  0  0  0
    6.0298   -1.2790   -5.9485 C   0  0  0  0  0
    5.4063   -2.2122   -6.7816 C   0  0  0  0  0
    5.3906   -2.0236   -8.1670 C   0  0  0  0  0
    5.9906   -0.8986   -8.7157 C   0  0  0  0  0
    6.6123    0.0417   -7.9056 C   0  0  0  0  0
    6.6366   -0.1519   -6.5219 C   0  0  0  0  0
    5.9709   -0.7166  -10.0423 F   0  0  0  0  0
   10.0728   -0.4740   -1.2463 C   0  0  0  0  0
   10.7842   -1.5270   -1.7981 C   0  0  0  0  0
   12.1557   -1.5348   -1.4093 C   0  0  0  0  0
   12.4504   -0.4990   -0.5538 C   0  0  0  0  0
   11.0859    0.4764   -0.2392 S   0  0  0  0  0
    7.6532    4.9303    5.2646 H   0  0  0  0  0
    6.5702    3.5331    5.2410 H   0  0  0  0  0
    5.9535    5.1868    4.8515 H   0  0  0  0  0
    4.5494    3.4938    3.9759 H   0  0  0  0  0
    3.0350    2.5049    2.3249 H   0  0  0  0  0
    3.7563    2.1642   -0.0077 H   0  0  0  0  0
    7.6064    3.8505    0.9694 H   0  0  0  0  0
    6.9217    3.5370   -1.3817 H   0  0  0  0  0
    5.3645    2.9099   -1.8097 H   0  0  0  0  0
    8.8137    1.9740   -0.9121 H   0  0  0  0  0
    4.7361   -2.0170   -1.7582 H   0  0  0  0  0
    6.2105   -3.0095   -1.8364 H   0  0  0  0  0
    6.6347   -0.6942   -4.0552 H   0  0  0  0  0
    4.9306   -3.1034   -6.3853 H   0  0  0  0  0
    4.9121   -2.7499   -8.8154 H   0  0  0  0  0
    7.0705    0.9183   -8.3530 H   0  0  0  0  0
    7.1217    0.5970   -5.9004 H   0  0  0  0  0
   10.3362   -2.2632   -2.4574 H   0  0  0  0  0
   12.8837   -2.2694   -1.7331 H   0  0  0  0  0
   13.4025   -0.2709   -0.0944 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 38  1  0  0  0
  7  8  2  0  0  0
  7  9  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
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 31 32  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391263

>  <PubChem CID>
71698623

>  <Formula>
C24H20FN3O3S

>  <Molecular Weight>
449.500000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C24H20FN3O3S/c1-31-20-5-2-4-16(13-20)12-17-14-21(22-6-3-11-32-22)27-28(24(17)30)15-23(29)26-19-9-7-18(25)8-10-19/h2-11,13-14H,12,15H2,1H3,(H,26,29)

>  <InChI Key>
SQNPGQUQGQNXHK-UHFFFAOYSA-N

