
 CHEMBL2158335

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.3368    0.1848    1.8275 C   0  0  0  0  0
    2.0732   -0.3555    0.4548 C   0  0  0  0  0
    1.1694    0.2681   -0.3811 C   0  0  0  0  0
    0.9784   -0.3052   -1.6228 C   0  0  0  0  0
    1.6278   -1.4212   -2.0097 N   0  0  0  0  0
    2.4838   -1.9641   -1.1295 C   0  0  0  0  0
    2.7390   -1.4691    0.0929 N   0  0  0  0  0
    3.3003   -3.4594   -1.6314 S   0  0  0  0  0
    4.4284   -3.6722   -0.2236 C   0  0  0  0  0
    5.2395   -4.9293   -0.3824 C   0  0  0  0  0
    6.2704   -5.0344   -1.2349 C   0  0  0  0  0
    7.0291   -6.2966   -1.3016 C   0  0  0  0  0
    7.9510   -6.4313   -2.0987 O   0  0  0  0  0
    6.6357   -7.3751   -0.3601 C   0  0  0  0  0
    5.5901   -7.1315    0.4429 C   0  0  0  0  0
    4.8694   -5.9603    0.4703 O   0  0  0  0  0
    7.3497   -8.5491   -0.4376 O   0  0  0  0  0
    7.6371   -9.4999    0.8506 S   0  0  0  0  0
    8.4670   -8.7606    1.7824 O   0  0  0  0  0
    6.3881  -10.1060    1.2754 O   0  0  0  0  0
    8.6241  -10.8178    0.1815 C   0  0  0  0  0
    8.3837  -11.2587   -1.1240 C   0  0  0  0  0
    9.1732  -12.2754   -1.6590 C   0  0  0  0  0
   10.1934  -12.8427   -0.8937 C   0  0  0  0  0
   10.4299  -12.3959    0.4083 C   0  0  0  0  0
    9.6470  -11.3772    0.9517 C   0  0  0  0  0
    0.0108    0.3029   -2.5932 C   0  0  0  0  0
    3.1002   -0.4106    2.3393 H   0  0  0  0  0
    1.4219    0.1531    2.4271 H   0  0  0  0  0
    2.6944    1.2172    1.7677 H   0  0  0  0  0
    0.6344    1.1593   -0.0776 H   0  0  0  0  0
    3.8507   -3.7297    0.7060 H   0  0  0  0  0
    5.0988   -2.8084   -0.1487 H   0  0  0  0  0
    6.5787   -4.2385   -1.9005 H   0  0  0  0  0
    5.1726   -7.8316    1.1548 H   0  0  0  0  0
    7.5900  -10.8253   -1.7279 H   0  0  0  0  0
    8.9959  -12.6257   -2.6732 H   0  0  0  0  0
   10.8080  -13.6352   -1.3148 H   0  0  0  0  0
   11.2282  -12.8420    0.9971 H   0  0  0  0  0
    9.8385  -11.0292    1.9644 H   0  0  0  0  0
   -0.0040   -0.2572   -3.5336 H   0  0  0  0  0
    0.2963    1.3357   -2.8164 H   0  0  0  0  0
   -1.0002    0.2926   -2.1738 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 17 18  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 36  1  0  0  0
 23 24  2  0  0  0
 23 37  1  0  0  0
 24 25  1  0  0  0
 24 38  1  0  0  0
 25 26  2  0  0  0
 25 39  1  0  0  0
 26 40  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2158335

>  <PubChem CID>
49787117

>  <Formula>
C18H16N2O5S2

>  <Molecular Weight>
404.455000

>  <IUPAC Name>
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzenesulfonate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=NC(=N1)SCC2=CC(=O)C(=CO2)OS(=O)(=O)C3=CC=CC=C3)C

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)SCC2=CC(=O)C(=CO2)OS(=O)(=O)C3=CC=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C18H16N2O5S2/c1-12-8-13(2)20-18(19-12)26-11-14-9-16(21)17(10-24-14)25-27(22,23)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3

>  <InChI Key>
BAQOXYVLSPRIFX-UHFFFAOYSA-N

