
 CHEMBL111536

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.2854   -3.1046    1.0006 C   0  0  0  0  0
    4.8218   -1.8832    0.3860 N   0  0  0  0  0
    5.6632   -0.8523    0.0558 C   0  0  0  0  0
    5.0248    0.1393   -0.5161 N   0  0  0  0  0
    3.7209   -0.2622   -0.5606 C   0  0  0  0  0
    3.5478   -1.5192   -0.0023 C   0  0  0  0  0
    2.2557   -2.2947    0.1205 C   0  0  0  0  0
    1.4713   -1.9105    1.3858 C   0  0  0  0  0
    1.9253   -2.6971    2.6044 C   0  0  0  0  0
    1.7806   -4.2004    2.3779 C   0  0  0  0  0
    2.2390   -4.6895    1.0219 C   0  0  0  0  0
    2.3975   -3.7943   -0.0575 C   0  0  0  0  0
    2.7347   -4.2909   -1.3320 C   0  0  0  0  0
    2.9329   -5.6523   -1.5399 C   0  0  0  0  0
    2.8001   -6.5368   -0.4759 C   0  0  0  0  0
    2.4427   -6.0627    0.7911 C   0  0  0  0  0
    2.3964   -7.0000    1.8796 N   0  0  0  0  0
    3.9265   -7.3386    2.5604 S   0  0  0  0  0
    4.3671   -8.5773    1.9571 O   0  0  0  0  0
    4.7503   -6.1482    2.5590 O   0  0  0  0  0
    3.4505   -7.6734    4.2400 C   0  0  0  0  0
    6.3332   -2.9880    1.2936 H   0  0  0  0  0
    5.2111   -3.9165    0.2756 H   0  0  0  0  0
    4.6997   -3.3067    1.8952 H   0  0  0  0  0
    6.7277   -0.8808    0.2507 H   0  0  0  0  0
    2.9594    0.3723   -0.9961 H   0  0  0  0  0
    1.6244   -1.9557   -0.7165 H   0  0  0  0  0
    1.5477   -0.8349    1.5868 H   0  0  0  0  0
    0.4053   -2.1199    1.2210 H   0  0  0  0  0
    1.3305   -2.4055    3.4782 H   0  0  0  0  0
    2.9617   -2.4435    2.8466 H   0  0  0  0  0
    0.7222   -4.4719    2.4838 H   0  0  0  0  0
    2.3289   -4.7094    3.1777 H   0  0  0  0  0
    2.8657   -3.6033   -2.1668 H   0  0  0  0  0
    3.2121   -6.0181   -2.5245 H   0  0  0  0  0
    2.9934   -7.5938   -0.6402 H   0  0  0  0  0
    1.9981   -7.8926    1.5767 H   0  0  0  0  0
    3.0149   -6.7717    4.6733 H   0  0  0  0  0
    4.3485   -7.9561    4.7938 H   0  0  0  0  0
    2.7363   -8.4988    4.2480 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  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111536

>  <PubChem CID>
11392580

>  <Formula>
C15H19N3O2S

>  <Molecular Weight>
305.396000

>  <IUPAC Name>
N-[5-(3-methylimidazol-4-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C=NC=C1C2CCCC3=C2C=CC=C3NS(=O)(=O)C

>  <Isomeric SMILES>
CN1C=NC=C1C2CCCC3=C2C=CC=C3NS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C15H19N3O2S/c1-18-10-16-9-15(18)13-7-3-6-12-11(13)5-4-8-14(12)17-21(2,19)20/h4-5,8-10,13,17H,3,6-7H2,1-2H3

>  <InChI Key>
PQVVWVQIVVAYBK-UHFFFAOYSA-N

