
 CHEMBL1086079

 45 47  0  0  0  0  0  0  0  0999 V2000
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   -2.4758   -0.5115    0.2909 C   0  0  0  0  0
   -1.2174   -1.2877   -0.1418 C   0  0  0  0  0
    0.0361   -0.4343    0.0100 C   0  0  0  0  0
   -0.0301    0.9730    0.0450 C   0  0  0  0  0
   -1.3461    1.7134    0.0440 C   0  0  0  0  0
    1.1554    1.7170    0.1542 C   0  0  0  0  0
    2.3896    1.0659    0.2285 C   0  0  0  0  0
    2.4652   -0.3251    0.1826 C   0  0  0  0  0
    1.2902   -1.0689    0.0798 C   0  0  0  0  0
    3.8786    2.0310    0.3369 S   0  0  0  0  0
    4.9854    1.1762   -0.0593 O   0  0  0  0  0
    3.6367    3.2786   -0.3643 O   0  0  0  0  0
    4.0977    2.4160    2.0592 C   0  0  0  0  0
    4.8220    1.5416    2.8747 C   0  0  0  0  0
    5.0108    1.8580    4.2199 C   0  0  0  0  0
    4.4867    3.0430    4.7398 C   0  0  0  0  0
    3.7768    3.9194    3.9171 C   0  0  0  0  0
    3.5840    3.6115    2.5705 C   0  0  0  0  0
   -1.3157   -1.8281   -1.5880 C   0  0  0  0  0
   -2.4605   -2.7344   -1.6989 N   0  0  0  0  0
   -2.7214   -3.2398   -2.8437 C   0  0  0  0  0
   -2.0871   -3.0904   -4.0267 N   0  0  0  0  0
   -3.7873   -4.0548   -2.9919 N   0  0  0  0  0
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    1.3535   -2.1556    0.0482 H   0  0  0  0  0
    5.2458    0.6239    2.4733 H   0  0  0  0  0
    5.5738    1.1858    4.8631 H   0  0  0  0  0
    4.6403    3.2890    5.7882 H   0  0  0  0  0
    3.3815    4.8466    4.3254 H   0  0  0  0  0
    3.0433    4.3068    1.9323 H   0  0  0  0  0
   -0.3974   -2.3767   -1.8337 H   0  0  0  0  0
   -1.4051   -1.0000   -2.3017 H   0  0  0  0  0
   -1.1589   -2.6930   -3.9583 H   0  0  0  0  0
   -2.0747   -3.9482   -4.5664 H   0  0  0  0  0
   -4.3551   -4.0325   -2.1499 H   0  0  0  0  0
   -4.3443   -3.8153   -3.8029 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1086079

>  <PubChem CID>
11595360

>  <Formula>
C18H21N3O2S

>  <Molecular Weight>
343.445000

>  <IUPAC Name>
2-[[6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]guanidine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(C2=C(C1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3)CN=C(N)N

>  <Isomeric SMILES>
C1CC(C2=C(C1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3)CN=C(N)N

>  <InChI Std. ID>
InChI=1S/C18H21N3O2S/c19-18(20)21-12-14-6-4-5-13-11-16(9-10-17(13)14)24(22,23)15-7-2-1-3-8-15/h1-3,7-11,14H,4-6,12H2,(H4,19,20,21)

>  <InChI Key>
AKHFOAQLUXPFBJ-UHFFFAOYSA-N

