
 CHEMBL111537

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.1588   -1.5383    0.4499 C   0  0  0  0  0
    5.0543   -1.2668   -0.7576 C   0  0  0  0  0
    4.7107   -2.2228   -1.8972 C   0  0  0  0  0
    4.9126    0.4423   -1.3216 S   0  0  0  0  0
    5.8788    0.6507   -2.3811 O   0  0  0  0  0
    3.5148    0.7726   -1.4918 O   0  0  0  0  0
    5.4244    1.2742    0.0766 N   0  0  0  0  0
    6.0542    2.5416   -0.1693 C   0  0  0  0  0
    5.2373    3.6612   -0.3560 C   0  0  0  0  0
    5.8067    4.9088   -0.5845 C   0  0  0  0  0
    7.1920    5.0361   -0.6350 C   0  0  0  0  0
    8.0290    3.9159   -0.4713 C   0  0  0  0  0
    7.4556    2.6427   -0.2570 C   0  0  0  0  0
    8.3237    1.4247   -0.0318 C   0  0  0  0  0
    9.7805    1.6032   -0.4499 C   0  0  0  0  0
   10.3205    2.9403    0.0386 C   0  0  0  0  0
    9.5354    4.1177   -0.5624 C   0  0  0  0  0
    9.9937    4.4153   -1.9618 C   0  0  0  0  0
   11.0016    5.2289   -2.4362 C   0  0  0  0  0
   11.0642    5.1899   -3.8033 N   0  0  0  0  0
   10.1076    4.3705   -4.1710 C   0  0  0  0  0
    9.4275    3.8778   -3.0949 N   0  0  0  0  0
    4.4171   -0.8919    1.2940 H   0  0  0  0  0
    4.2656   -2.5753    0.7864 H   0  0  0  0  0
    3.1029   -1.3677    0.2132 H   0  0  0  0  0
    6.1031   -1.4123   -0.4803 H   0  0  0  0  0
    3.6799   -2.0818   -2.2408 H   0  0  0  0  0
    4.8236   -3.2647   -1.5785 H   0  0  0  0  0
    5.3711   -2.0625   -2.7555 H   0  0  0  0  0
    4.6009    1.3933    0.6733 H   0  0  0  0  0
    4.1545    3.5712   -0.3252 H   0  0  0  0  0
    5.1736    5.7811   -0.7246 H   0  0  0  0  0
    7.6258    6.0189   -0.8153 H   0  0  0  0  0
    8.2873    1.1794    1.0369 H   0  0  0  0  0
    7.9268    0.5639   -0.5802 H   0  0  0  0  0
   10.3804    0.7838   -0.0374 H   0  0  0  0  0
    9.8688    1.5339   -1.5404 H   0  0  0  0  0
   11.3889    3.0203   -0.1967 H   0  0  0  0  0
   10.2374    2.9720    1.1334 H   0  0  0  0  0
    9.7798    4.9962    0.0533 H   0  0  0  0  0
   11.6877    5.8396   -1.8623 H   0  0  0  0  0
    9.8595    4.0988   -5.1884 H   0  0  0  0  0
    8.6414    3.2404   -3.1279 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  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL111537

>  <PubChem CID>
11301627

>  <Formula>
C16H21N3O2S

>  <Molecular Weight>
319.423000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C16H21N3O2S/c1-11(2)22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-9-17-10-18-16/h4-5,8-11,14,19H,3,6-7H2,1-2H3,(H,17,18)

>  <InChI Key>
NAUFGSSPDIYNFP-UHFFFAOYSA-N

