
 CHEMBL1834347

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.6708    3.5096    3.3626 C   0  0  0  0  0
    1.7307    2.3398    2.3953 C   0  0  0  0  0
    2.6871    2.6717    1.3667 N   0  0  0  0  0
    3.4307    1.8110    0.7693 C   0  0  0  0  0
    3.4147    0.4220    0.9049 N   0  0  0  0  0
    2.1120   -0.5959    0.6866 S   0  0  0  0  0
    1.0188    0.1312    0.0800 O   0  0  0  0  0
    2.6253   -1.8145    0.0984 O   0  0  0  0  0
    1.6478   -1.0132    2.3509 C   0  0  0  0  0
    2.6481   -1.2738    3.2932 C   0  0  0  0  0
    2.2905   -1.4275    4.6291 C   0  0  0  0  0
    0.9529   -1.3425    5.0217 C   0  0  0  0  0
   -0.0429   -1.1128    4.0694 C   0  0  0  0  0
    0.3022   -0.9459    2.7286 C   0  0  0  0  0
    3.5119   -1.6800    5.8132 Cl  0  0  0  0  0
    4.4638    2.2214   -0.0480 N   0  0  0  0  0
    4.8114    3.6372   -0.1323 C   0  0  0  0  0
    6.0488    3.6523   -1.0205 C   0  0  0  0  0
    5.8156    4.2847   -2.3863 C   0  0  0  0  0
    6.0087    5.7798   -2.1429 C   0  0  0  0  0
    6.8812    5.9006   -0.8923 C   0  0  0  0  0
    7.2024    4.4722   -0.4608 C   0  0  0  0  0
    6.3273    2.1837   -1.1050 C   0  0  0  0  0
    5.4439    1.4044   -0.5725 N   0  0  0  0  0
    1.3973    4.4366    2.8476 H   0  0  0  0  0
    2.6503    3.6677    3.8310 H   0  0  0  0  0
    0.9412    3.3204    4.1543 H   0  0  0  0  0
    0.7383    2.1712    1.9625 H   0  0  0  0  0
    2.0333    1.4687    2.9740 H   0  0  0  0  0
    4.2162    0.0324    0.3995 H   0  0  0  0  0
    3.6926   -1.3144    2.9959 H   0  0  0  0  0
    0.6817   -1.4452    6.0691 H   0  0  0  0  0
   -1.0836   -1.0416    4.3766 H   0  0  0  0  0
   -0.4713   -0.7321    1.9936 H   0  0  0  0  0
    3.9822    4.2188   -0.5491 H   0  0  0  0  0
    5.0302    4.0210    0.8716 H   0  0  0  0  0
    6.5603    3.9286   -3.1094 H   0  0  0  0  0
    4.8280    4.0631   -2.8049 H   0  0  0  0  0
    6.4676    6.2671   -3.0086 H   0  0  0  0  0
    5.0414    6.2667   -1.9685 H   0  0  0  0  0
    6.3255    6.4207   -0.1027 H   0  0  0  0  0
    7.7922    6.4759   -1.0837 H   0  0  0  0  0
    7.3121    4.3896    0.6259 H   0  0  0  0  0
    8.1542    4.1554   -0.9050 H   0  0  0  0  0
    7.2301    1.8096   -1.6111 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  4 16  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 10 31  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1834347

>  <PubChem CID>
56593931

>  <Formula>
C16H21ClN4O2S

>  <Molecular Weight>
368.880000

>  <IUPAC Name>
N-(3-chlorophenyl)sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN=C(NS(=O)(=O)C1=CC(=CC=C1)Cl)N2CC3(CCCC3)C=N2

>  <Isomeric SMILES>
CCN=C(NS(=O)(=O)C1=CC(=CC=C1)Cl)N2CC3(CCCC3)C=N2

>  <InChI Std. ID>
InChI=1S/C16H21ClN4O2S/c1-2-18-15(21-12-16(11-19-21)8-3-4-9-16)20-24(22,23)14-7-5-6-13(17)10-14/h5-7,10-11H,2-4,8-9,12H2,1H3,(H,18,20)

>  <InChI Key>
AJIIMRANVHWEGL-UHFFFAOYSA-N

