
 SMR000091760

 44 48  0  0  0  0  0  0  0  0999 V2000
    3.9860    1.0566   -0.0507 C   0  0  0  0  0
    2.6414    0.6556   -0.6488 C   0  0  0  0  0
    2.8455   -0.3778   -1.7434 C   0  0  0  0  0
    2.8239   -1.6682   -1.5443 N   0  0  0  0  0
    3.0982   -2.2397   -2.7478 N   0  0  0  0  0
    3.2384   -3.5352   -3.1881 C   0  0  0  0  0
    3.5303   -3.4755   -4.4895 N   0  0  0  0  0
    3.5830   -2.1435   -4.8920 N   0  0  0  0  0
    3.3191   -1.4518   -3.8243 C   0  0  0  0  0
    3.1928    0.1976   -3.3965 S   0  0  0  0  0
    3.0899   -4.7532   -2.3829 C   0  0  0  0  0
    3.2877   -6.0041   -2.9854 C   0  0  0  0  0
    3.1333   -7.1880   -2.2546 C   0  0  0  0  0
    2.7607   -7.1485   -0.9121 C   0  0  0  0  0
    2.5887   -5.9147   -0.2921 C   0  0  0  0  0
    2.7519   -4.7308   -1.0217 C   0  0  0  0  0
    2.6203   -8.3636   -0.3016 O   0  0  0  0  0
    1.7747   -8.3816    0.8439 C   0  0  0  0  0
    1.6955    0.1147    0.3267 N   0  0  0  0  0
    1.9932   -0.7335    1.3605 C   0  0  0  0  0
    3.0698   -1.1568    1.7374 O   0  0  0  0  0
    0.7211   -1.1048    1.9787 C   0  0  0  0  0
    0.4562   -1.9005    3.0766 C   0  0  0  0  0
   -0.8858   -2.0754    3.4304 C   0  0  0  0  0
   -1.9159   -1.4653    2.6845 C   0  0  0  0  0
   -1.6216   -0.6708    1.5716 C   0  0  0  0  0
   -0.2887   -0.5085    1.2476 C   0  0  0  0  0
    0.3409    0.2373    0.1619 C   0  0  0  0  0
   -0.2640    0.8113   -0.7232 O   0  0  0  0  0
    3.8508    1.6953    0.8281 H   0  0  0  0  0
    4.5833    1.6096   -0.7838 H   0  0  0  0  0
    4.5809    0.1860    0.2450 H   0  0  0  0  0
    2.1782    1.5442   -1.0949 H   0  0  0  0  0
    3.5631   -6.0694   -4.0372 H   0  0  0  0  0
    3.2913   -8.1462   -2.7433 H   0  0  0  0  0
    2.3415   -5.8335    0.7612 H   0  0  0  0  0
    2.6092   -3.7976   -0.4847 H   0  0  0  0  0
    1.6164   -9.4265    1.1268 H   0  0  0  0  0
    0.7952   -7.9436    0.6208 H   0  0  0  0  0
    2.2465   -7.8766    1.6928 H   0  0  0  0  0
    1.2582   -2.3665    3.6403 H   0  0  0  0  0
   -1.1412   -2.6902    4.2922 H   0  0  0  0  0
   -2.9531   -1.6170    2.9801 H   0  0  0  0  0
   -2.4051   -0.1996    0.9868 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 28  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
M  END

>  <Chemical Name>
SMR000091760

>  <PubChem CID>
4246341

>  <Formula>
C20H15N5O3S

>  <Molecular Weight>
405.432000

>  <IUPAC Name>
2-[1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]isoindole-1,3-dione

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=NN2C(=NN=C2S1)C3=CC=C(C=C3)OC)N4C(=O)C5=CC=CC=C5C4=O

>  <Isomeric SMILES>
CC(C1=NN2C(=NN=C2S1)C3=CC=C(C=C3)OC)N4C(=O)C5=CC=CC=C5C4=O

>  <InChI Std. ID>
InChI=1S/C20H15N5O3S/c1-11(24-18(26)14-5-3-4-6-15(14)19(24)27)17-23-25-16(21-22-20(25)29-17)12-7-9-13(28-2)10-8-12/h3-11H,1-2H3

>  <InChI Key>
ABAGTJARVQFMJH-UHFFFAOYSA-N

