
 CHEMBL323440

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.8427    0.1425    0.8196 C   0  0  0  0  0
    3.0945   -0.3966    0.1755 C   0  0  0  0  0
    3.2305   -1.7628   -0.1870 C   0  0  0  0  0
    2.1435   -2.7736    0.1820 C   0  0  0  0  0
    2.1492   -3.9780   -0.7733 C   0  0  0  0  0
    3.5268   -4.6185   -0.8309 C   0  0  0  0  0
    4.5703   -3.6249   -1.3270 C   0  0  0  0  0
    4.4277   -2.2090   -0.8059 C   0  0  0  0  0
    5.4698   -1.2879   -1.0190 C   0  0  0  0  0
    5.3424    0.0435   -0.6249 C   0  0  0  0  0
    4.1579    0.4883   -0.0485 C   0  0  0  0  0
    6.7352   -1.7216   -1.5449 N   0  0  0  0  0
    7.8786   -2.1297   -0.3425 S   0  0  0  0  0
    8.7359   -0.9713   -0.1991 O   0  0  0  0  0
    7.2153   -2.7363    0.7902 O   0  0  0  0  0
    8.7874   -3.3955   -1.2004 C   0  0  0  0  0
    2.2439   -3.2264    1.6172 C   0  0  0  0  0
    1.3577   -3.9131    2.4225 C   0  0  0  0  0
    1.8789   -4.1150    3.6736 N   0  0  0  0  0
    3.0711   -3.5667    3.6442 C   0  0  0  0  0
    3.3440   -3.0239    2.4221 N   0  0  0  0  0
    1.9002    1.2275    0.9603 H   0  0  0  0  0
    1.6899   -0.3085    1.8040 H   0  0  0  0  0
    0.9727   -0.0485    0.1835 H   0  0  0  0  0
    1.1634   -2.2971    0.0537 H   0  0  0  0  0
    1.4077   -4.7247   -0.4641 H   0  0  0  0  0
    1.8628   -3.6486   -1.7811 H   0  0  0  0  0
    3.5083   -5.4912   -1.4940 H   0  0  0  0  0
    3.8122   -4.9919    0.1598 H   0  0  0  0  0
    4.5082   -3.5750   -2.4219 H   0  0  0  0  0
    5.5555   -4.0312   -1.0757 H   0  0  0  0  0
    6.1639    0.7437   -0.7530 H   0  0  0  0  0
    4.0771    1.5336    0.2442 H   0  0  0  0  0
    7.1582   -0.9989   -2.1326 H   0  0  0  0  0
    8.1135   -4.2202   -1.4385 H   0  0  0  0  0
    9.5841   -3.7454   -0.5404 H   0  0  0  0  0
    9.2197   -2.9684   -2.1076 H   0  0  0  0  0
    0.3726   -4.2794    2.1633 H   0  0  0  0  0
    3.7759   -3.5313    4.4640 H   0  0  0  0  0
    4.2030   -2.5542    2.1607 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 11  1  0  0  0
  2  3  2  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL323440

>  <PubChem CID>
9796526

>  <Formula>
C15H19N3O2S

>  <Molecular Weight>
305.396000

>  <IUPAC Name>
N-[5-(1H-imidazol-5-yl)-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C2C(CCCC2=C(C=C1)NS(=O)(=O)C)C3=CN=CN3

>  <Isomeric SMILES>
CC1=C2C(CCCC2=C(C=C1)NS(=O)(=O)C)C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C15H19N3O2S/c1-10-6-7-13(18-21(2,19)20)11-4-3-5-12(15(10)11)14-8-16-9-17-14/h6-9,12,18H,3-5H2,1-2H3,(H,16,17)

>  <InChI Key>
KOIYXDHDIOIQBW-UHFFFAOYSA-N

