
 CHEMBL111372

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.3012    2.9541   -2.0644 C   0  0  0  0  0
    2.9118    1.2963   -1.8380 S   0  0  0  0  0
    1.7848    0.3970   -1.9222 O   0  0  0  0  0
    4.0884    1.1015   -2.6600 O   0  0  0  0  0
    3.3491    1.3200   -0.1937 N   0  0  0  0  0
    4.7208    1.6132    0.0745 C   0  0  0  0  0
    5.7056    0.6025    0.0599 C   0  0  0  0  0
    5.2942   -0.8562    0.0570 C   0  0  0  0  0
    6.4078   -1.8561   -0.2355 C   0  0  0  0  0
    7.7022   -1.4545    0.4541 C   0  0  0  0  0
    8.1691   -0.0629    0.0031 C   0  0  0  0  0
    7.0693    0.9815    0.1131 C   0  0  0  0  0
    7.3903    2.3495    0.2001 C   0  0  0  0  0
    6.4054    3.3261    0.2770 C   0  0  0  0  0
    5.0696    2.9588    0.1958 C   0  0  0  0  0
    8.6770    2.8092    0.1982 O   0  0  0  0  0
    8.7587   -0.1067   -1.3807 C   0  0  0  0  0
   10.0478   -0.3352   -1.8154 C   0  0  0  0  0
   10.1253   -0.2655   -3.1806 N   0  0  0  0  0
    8.9034   -0.0119   -3.5877 C   0  0  0  0  0
    8.0378    0.0988   -2.5379 N   0  0  0  0  0
    3.1241    3.6610   -1.9524 H   0  0  0  0  0
    1.5138    3.1469   -1.3335 H   0  0  0  0  0
    1.8947    3.0274   -3.0745 H   0  0  0  0  0
    2.9738    0.4838    0.2610 H   0  0  0  0  0
    4.8810   -1.0779    1.0497 H   0  0  0  0  0
    4.4967   -1.0307   -0.6733 H   0  0  0  0  0
    6.0995   -2.8536    0.0994 H   0  0  0  0  0
    6.5632   -1.9332   -1.3175 H   0  0  0  0  0
    8.4760   -2.2068    0.2577 H   0  0  0  0  0
    7.5373   -1.4482    1.5401 H   0  0  0  0  0
    8.9715    0.2237    0.6980 H   0  0  0  0  0
    6.6822    4.3734    0.3603 H   0  0  0  0  0
    4.3043    3.7287    0.2218 H   0  0  0  0  0
    9.2231    2.2134   -0.3440 H   0  0  0  0  0
   10.9260   -0.5429   -1.2168 H   0  0  0  0  0
    8.5856    0.1029   -4.6155 H   0  0  0  0  0
    7.0464    0.3008   -2.6067 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 15  1  0  0  0
  6  7  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111372

>  <PubChem CID>
9796594

>  <Formula>
C14H17N3O3S

>  <Molecular Weight>
307.368000

>  <IUPAC Name>
N-[4-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=C2CCCC(C2=C(C=C1)O)C3=CN=CN3

>  <Isomeric SMILES>
CS(=O)(=O)NC1=C2CCCC(C2=C(C=C1)O)C3=CN=CN3

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

>  <InChI Key>
BQFRENCTKHRGMX-UHFFFAOYSA-N

