
 CHEMBL111151

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.4395    2.6624   -1.4330 C   0  0  0  0  0
    2.5759    1.2982   -1.3512 S   0  0  0  0  0
    1.7970    0.0853   -1.2224 O   0  0  0  0  0
    3.5643    1.4553   -2.3966 O   0  0  0  0  0
    3.2682    1.5756    0.1826 N   0  0  0  0  0
    4.6754    1.8587    0.1536 C   0  0  0  0  0
    5.1066    3.1759    0.0122 C   0  0  0  0  0
    6.4657    3.4405   -0.1442 C   0  0  0  0  0
    7.3817    2.3874   -0.1912 C   0  0  0  0  0
    6.9516    1.0538   -0.0730 C   0  0  0  0  0
    5.5899    0.7955    0.1087 C   0  0  0  0  0
    5.0681   -0.4631    0.2700 O   0  0  0  0  0
    5.9132   -1.5371   -0.1461 C   0  0  0  0  0
    7.3409   -1.3719    0.3464 C   0  0  0  0  0
    7.9422   -0.0785   -0.2089 C   0  0  0  0  0
    8.4170   -0.2585   -1.6236 C   0  0  0  0  0
    9.6308   -0.6765   -2.1290 C   0  0  0  0  0
    9.6153   -0.6924   -3.4985 N   0  0  0  0  0
    8.4149   -0.2836   -3.8374 C   0  0  0  0  0
    7.6509   -0.0052   -2.7409 N   0  0  0  0  0
    2.0023    3.5973   -1.4196 H   0  0  0  0  0
    0.7532    2.6039   -0.5853 H   0  0  0  0  0
    0.8802    2.5788   -2.3673 H   0  0  0  0  0
    3.0827    0.7281    0.7320 H   0  0  0  0  0
    4.3933    3.9940    0.0192 H   0  0  0  0  0
    6.8122    4.4655   -0.2520 H   0  0  0  0  0
    8.4376    2.6084   -0.3434 H   0  0  0  0  0
    5.4904   -2.4561    0.2744 H   0  0  0  0  0
    5.8559   -1.6345   -1.2360 H   0  0  0  0  0
    7.9441   -2.2466    0.0771 H   0  0  0  0  0
    7.3241   -1.3097    1.4429 H   0  0  0  0  0
    8.8187    0.1628    0.4092 H   0  0  0  0  0
   10.5157   -0.9682   -1.5776 H   0  0  0  0  0
    8.0442   -0.1675   -4.8472 H   0  0  0  0  0
    6.6973    0.3382   -2.7553 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111151

>  <PubChem CID>
9814617

>  <Formula>
C13H15N3O3S

>  <Molecular Weight>
293.341000

>  <IUPAC Name>
N-[4-(1H-imidazol-5-yl)-3,4-dihydro-2H-chromen-8-yl]methanesulfonamide

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC=CC2=C1OCCC2C3=CN=CN3

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=CC2=C1OCCC2C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C13H15N3O3S/c1-20(17,18)16-11-4-2-3-10-9(5-6-19-13(10)11)12-7-14-8-15-12/h2-4,7-9,16H,5-6H2,1H3,(H,14,15)

>  <InChI Key>
NWSAYVRIVCMZMG-UHFFFAOYSA-N

