
 SCHEMBL2590129

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.2322   -1.3226   -1.6704 C   0  0  0  0  0
    3.7193   -1.1681   -1.8356 C   0  0  0  0  0
    3.3525    0.1680   -2.4651 C   0  0  0  0  0
    3.4966    1.2972   -1.4854 C   0  0  0  0  0
    3.7674    2.4423   -1.8336 O   0  0  0  0  0
    3.2209    0.9783   -0.1810 N   0  0  0  0  0
    2.8607   -0.2470    0.2867 N   0  0  0  0  0
    3.0436   -1.2877   -0.4739 C   0  0  0  0  0
    2.6243   -2.6394    0.0458 C   0  0  0  0  0
    1.9795   -2.6884    1.2977 C   0  0  0  0  0
    1.6042   -3.9475    1.7511 C   0  0  0  0  0
    1.8143   -5.1279    1.0649 C   0  0  0  0  0
    2.4554   -5.0810   -0.1768 C   0  0  0  0  0
    2.8601   -3.8271   -0.6720 C   0  0  0  0  0
    1.3229   -6.1814    1.7874 N   0  0  0  0  0
    0.8377   -5.6232    2.8858 C   0  0  0  0  0
    0.9787   -4.2532    2.9221 O   0  0  0  0  0
    0.1996   -6.4106    3.9836 C   0  0  0  0  0
   -0.2913   -5.8293    5.1320 C   0  0  0  0  0
   -0.9589   -6.9900    6.2010 S   0  0  0  0  0
   -0.5927   -8.2727    5.1272 C   0  0  0  0  0
    0.0258   -7.8259    3.9797 C   0  0  0  0  0
    5.7388   -1.2455   -2.6380 H   0  0  0  0  0
    5.4832   -2.2964   -1.2371 H   0  0  0  0  0
    5.6500   -0.5576   -1.0068 H   0  0  0  0  0
    3.3570   -1.9445   -2.5149 H   0  0  0  0  0
    3.9799    0.3695   -3.3401 H   0  0  0  0  0
    2.3060    0.1573   -2.7932 H   0  0  0  0  0
    3.2038    1.7434    0.4862 H   0  0  0  0  0
    1.7806   -1.8033    1.8910 H   0  0  0  0  0
    2.6371   -5.9929   -0.7360 H   0  0  0  0  0
    3.3695   -3.8240   -1.6311 H   0  0  0  0  0
   -0.2926   -4.7820    5.4033 H   0  0  0  0  0
   -0.8481   -9.2905    5.3891 H   0  0  0  0  0
    0.3389   -8.4806    3.1748 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 34  1  0  0  0
 22 35  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2590129

>  <PubChem CID>
67466062

>  <Formula>
C16H13N3O2S

>  <Molecular Weight>
311.359000

>  <IUPAC Name>
4-methyl-3-(2-thiophen-3-yl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CSC=C4

>  <Isomeric SMILES>
CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(O3)C4=CSC=C4

>  <InChI Std. ID>
InChI=1S/C16H13N3O2S/c1-9-6-14(20)18-19-15(9)10-2-3-12-13(7-10)21-16(17-12)11-4-5-22-8-11/h2-5,7-9H,6H2,1H3,(H,18,20)

>  <InChI Key>
AWBKPTGTOZQNBX-UHFFFAOYSA-N

