
 CHEMBL110976

 41 43  0  0  0  0  0  0  0  0999 V2000
    2.7004   -0.2121   -0.2490 C   0  0  0  0  0
    2.2324    1.1008   -0.5342 O   0  0  0  0  0
    3.0899    2.1411   -0.2731 C   0  0  0  0  0
    2.5593    3.4303   -0.4855 C   0  0  0  0  0
    3.3368    4.5865   -0.2810 C   0  0  0  0  0
    4.6650    4.4362    0.1691 C   0  0  0  0  0
    5.1839    3.1457    0.3811 C   0  0  0  0  0
    4.4086    2.0078    0.1523 C   0  0  0  0  0
    5.5291    5.6404    0.5237 C   0  0  0  0  0
    5.0699    6.9057   -0.2198 C   0  0  0  0  0
    3.5714    7.1214   -0.0588 C   0  0  0  0  0
    2.7937    5.9489   -0.6457 C   0  0  0  0  0
    5.5961    5.8830    2.0090 C   0  0  0  0  0
    6.4457    6.6658    2.7646 C   0  0  0  0  0
    6.1447    6.5793    4.0985 N   0  0  0  0  0
    5.1218    5.7597    4.1694 C   0  0  0  0  0
    4.7411    5.3229    2.9334 N   0  0  0  0  0
    1.1509    3.5461   -0.7943 N   0  0  0  0  0
    0.1433    3.5651    0.5894 S   0  0  0  0  0
   -0.6591    2.3606    0.5201 O   0  0  0  0  0
    0.9044    3.9128    1.7690 O   0  0  0  0  0
   -0.9201    4.9362    0.1971 C   0  0  0  0  0
    1.8879   -0.9113   -0.4685 H   0  0  0  0  0
    2.9581   -0.3211    0.8093 H   0  0  0  0  0
    3.5468   -0.4740   -0.8923 H   0  0  0  0  0
    6.2048    3.0239    0.7425 H   0  0  0  0  0
    4.8619    1.0381    0.3300 H   0  0  0  0  0
    6.5519    5.4273    0.1813 H   0  0  0  0  0
    5.6117    7.7903    0.1359 H   0  0  0  0  0
    5.3013    6.8047   -1.2886 H   0  0  0  0  0
    3.2692    8.0476   -0.5616 H   0  0  0  0  0
    3.3174    7.2435    1.0011 H   0  0  0  0  0
    2.8081    6.0263   -1.7405 H   0  0  0  0  0
    1.7555    6.0523   -0.3264 H   0  0  0  0  0
    7.2583    7.2906    2.4162 H   0  0  0  0  0
    4.6176    5.4491    5.0743 H   0  0  0  0  0
    3.9735    4.6909    2.7393 H   0  0  0  0  0
    0.8576    2.7189   -1.3288 H   0  0  0  0  0
   -0.3528    5.8663    0.2563 H   0  0  0  0  0
   -1.7260    4.9568    0.9346 H   0  0  0  0  0
   -1.3384    4.7933   -0.8011 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5 12  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL110976

>  <PubChem CID>
9880162

>  <Formula>
C15H19N3O3S

>  <Molecular Weight>
321.395000

>  <IUPAC Name>
N-[5-(1H-imidazol-5-yl)-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C2=C(C=C1)C(CCC2)C3=CN=CN3)NS(=O)(=O)C

>  <Isomeric SMILES>
COC1=C(C2=C(C=C1)C(CCC2)C3=CN=CN3)NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C15H19N3O3S/c1-21-14-7-6-10-11(13-8-16-9-17-13)4-3-5-12(10)15(14)18-22(2,19)20/h6-9,11,18H,3-5H2,1-2H3,(H,16,17)

>  <InChI Key>
QGXJILYAOYCYBQ-UHFFFAOYSA-N

