
 CHEMBL108804

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.9198   -0.8406    1.5411 C   0  0  0  0  0
    2.5558    0.8027    1.3115 S   0  0  0  0  0
    1.4249    1.7052    1.2805 O   0  0  0  0  0
    3.6572    0.9859    2.2307 O   0  0  0  0  0
    3.1180    0.6842   -0.2924 N   0  0  0  0  0
    4.4816    1.1029   -0.4988 C   0  0  0  0  0
    4.7090    2.4559   -0.7905 C   0  0  0  0  0
    5.9965    2.9455   -0.9534 C   0  0  0  0  0
    7.0723    2.0685   -0.8315 C   0  0  0  0  0
    6.8714    0.7036   -0.5377 C   0  0  0  0  0
    5.5590    0.2105   -0.3574 C   0  0  0  0  0
    5.3187   -1.2254    0.0425 C   0  0  0  0  0
    6.4934   -2.1613   -0.2233 C   0  0  0  0  0
    7.7986   -1.5319    0.2472 C   0  0  0  0  0
    8.0880   -0.2131   -0.4883 C   0  0  0  0  0
    8.6513   -0.4744   -1.8589 C   0  0  0  0  0
    9.9481   -0.6466   -2.2970 C   0  0  0  0  0
    9.9865   -0.8668   -3.6493 N   0  0  0  0  0
    8.7353   -0.8280   -4.0432 C   0  0  0  0  0
    7.8899   -0.5906   -2.9992 N   0  0  0  0  0
    3.6230    3.2789   -0.9324 O   0  0  0  0  0
    2.7405   -1.5586    1.4857 H   0  0  0  0  0
    1.1727   -1.0450    0.7711 H   0  0  0  0  0
    1.4577   -0.8898    2.5281 H   0  0  0  0  0
    2.4976    1.2994   -0.8350 H   0  0  0  0  0
    6.1824    3.9893   -1.1854 H   0  0  0  0  0
    8.0833    2.4487   -0.9768 H   0  0  0  0  0
    5.1016   -1.2402    1.1174 H   0  0  0  0  0
    4.4429   -1.6240   -0.4824 H   0  0  0  0  0
    6.3271   -3.1103    0.2996 H   0  0  0  0  0
    6.5481   -2.4004   -1.2914 H   0  0  0  0  0
    8.6231   -2.2433    0.1151 H   0  0  0  0  0
    7.7240   -1.3351    1.3253 H   0  0  0  0  0
    8.8647    0.3044    0.0934 H   0  0  0  0  0
   10.8569   -0.6253   -1.7090 H   0  0  0  0  0
    8.3838   -0.9610   -5.0576 H   0  0  0  0  0
    6.8839   -0.5048   -3.0570 H   0  0  0  0  0
    3.9305    4.2013   -0.9066 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  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 21  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
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL108804

>  <PubChem CID>
9944409

>  <Formula>
C14H17N3O3S

>  <Molecular Weight>
307.368000

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

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)NC1=C(C=CC2=C1CCCC2C3=CN=CN3)O

>  <Isomeric SMILES>
CS(=O)(=O)NC1=C(C=CC2=C1CCCC2C3=CN=CN3)O

>  <InChI Std. ID>
InChI=1S/C14H17N3O3S/c1-21(19,20)17-14-11-4-2-3-10(12-7-15-8-16-12)9(11)5-6-13(14)18/h5-8,10,17-18H,2-4H2,1H3,(H,15,16)

>  <InChI Key>
RMRXQQJMELOBDK-UHFFFAOYSA-N

