
 CHEMBL111685

 56 59  0  0  0  0  0  0  0  0999 V2000
    5.1430   -1.7199   -2.5454 C   0  0  0  0  0
    5.2788   -0.8603   -1.3044 C   0  0  0  0  0
    4.6449    0.7954   -1.5636 S   0  0  0  0  0
    5.4618    1.4539   -2.5630 O   0  0  0  0  0
    3.2046    0.7151   -1.6847 O   0  0  0  0  0
    4.9279    1.4906   -0.0313 N   0  0  0  0  0
    5.6491    2.7331   -0.0220 C   0  0  0  0  0
    4.9351    3.9284   -0.2013 C   0  0  0  0  0
    5.5832    5.1772   -0.2183 C   0  0  0  0  0
    6.9742    5.1779   -0.0833 C   0  0  0  0  0
    7.7153    3.9860    0.0551 C   0  0  0  0  0
    7.0480    2.7472    0.1040 C   0  0  0  0  0
    7.8118    1.4846    0.4190 C   0  0  0  0  0
    9.3099    1.5629    0.1522 C   0  0  0  0  0
    9.8838    2.8518    0.7192 C   0  0  0  0  0
    9.2376    4.0818    0.0619 C   0  0  0  0  0
    9.8024    4.3283   -1.3152 C   0  0  0  0  0
   11.0829    4.6298   -1.7355 C   0  0  0  0  0
   11.1312    4.8094   -3.0925 N   0  0  0  0  0
    9.9014    4.6207   -3.5099 C   0  0  0  0  0
    9.0645    4.3069   -2.4794 N   0  0  0  0  0
    4.7501    6.4552   -0.3194 C   0  0  0  0  0
    5.4829    7.7879   -0.0346 C   0  0  0  0  0
    6.2764    8.3444   -1.2209 C   0  0  0  0  0
    5.4347    8.4178   -2.4868 C   0  0  0  0  0
    4.8008    7.0700   -2.8085 C   0  0  0  0  0
    3.9599    6.5588   -1.6405 C   0  0  0  0  0
    5.5578   -2.7162   -2.3589 H   0  0  0  0  0
    5.6849   -1.2813   -3.3883 H   0  0  0  0  0
    4.0951   -1.8331   -2.8376 H   0  0  0  0  0
    6.3349   -0.7900   -1.0450 H   0  0  0  0  0
    4.7289   -1.3009   -0.4677 H   0  0  0  0  0
    4.0184    1.5614    0.4376 H   0  0  0  0  0
    3.8531    3.8888   -0.3092 H   0  0  0  0  0
    7.5312    6.1108   -0.0847 H   0  0  0  0  0
    7.6467    1.2510    1.4791 H   0  0  0  0  0
    7.4289    0.6496   -0.1624 H   0  0  0  0  0
    9.8060    0.6978    0.6067 H   0  0  0  0  0
    9.5002    1.5047   -0.9267 H   0  0  0  0  0
   10.9726    2.8599    0.5930 H   0  0  0  0  0
    9.6941    2.8769    1.8011 H   0  0  0  0  0
    9.5130    4.9472    0.6816 H   0  0  0  0  0
   11.9734    4.7304   -1.1281 H   0  0  0  0  0
    9.5584    4.6953   -4.5338 H   0  0  0  0  0
    8.0728    4.1166   -2.5595 H   0  0  0  0  0
    4.0097    6.3553    0.4889 H   0  0  0  0  0
    6.1331    7.7017    0.8440 H   0  0  0  0  0
    4.7241    8.5370    0.2311 H   0  0  0  0  0
    6.6480    9.3447   -0.9700 H   0  0  0  0  0
    7.1606    7.7317   -1.4217 H   0  0  0  0  0
    4.6508    9.1744   -2.3610 H   0  0  0  0  0
    6.0593    8.7435   -3.3268 H   0  0  0  0  0
    4.1658    7.1730   -3.6955 H   0  0  0  0  0
    5.5806    6.3403   -3.0556 H   0  0  0  0  0
    3.1275    7.2595   -1.4880 H   0  0  0  0  0
    3.5030    5.6021   -1.9160 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL111685

>  <PubChem CID>
10221830

>  <Formula>
C21H29N3O2S

>  <Molecular Weight>
387.542000

>  <IUPAC Name>
N-[3-cyclohexyl-5-(1H-imidazol-5-yl)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanesulfonamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCS(=O)(=O)NC1=CC(=CC2=C1CCCC2C3=CN=CN3)C4CCCCC4

>  <Isomeric SMILES>
CCS(=O)(=O)NC1=CC(=CC2=C1CCCC2C3=CN=CN3)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C21H29N3O2S/c1-2-27(25,26)24-20-12-16(15-7-4-3-5-8-15)11-19-17(20)9-6-10-18(19)21-13-22-14-23-21/h11-15,18,24H,2-10H2,1H3,(H,22,23)

>  <InChI Key>
QFSWDHAWKWSHQS-UHFFFAOYSA-N

