
 CHEMBL553865

 39 39  0  0  0  0  0  0  0  0999 V2000
    3.2020   -1.1485    0.6758 C   0  0  0  0  0
    2.4427    0.1715    0.4491 C   0  0  0  0  0
    1.5154   -0.0221   -0.7778 C   0  0  0  0  0
    1.4836    0.3772    1.6606 C   0  0  0  0  0
    3.3785    1.3298    0.2787 N   0  0  0  0  0
    3.9007    1.7781   -0.8914 C   0  0  0  0  0
    3.5474    1.3787   -1.9945 O   0  0  0  0  0
    5.0460    2.7569   -0.6608 C   0  0  0  0  0
    4.9133    4.1432   -1.3235 C   0  0  0  0  0
    5.1684    4.0775   -2.8446 C   0  0  0  0  0
    6.4504    3.4123   -3.1830 N   0  0  0  0  0
    6.5482    2.0672   -2.5806 C   0  0  0  0  0
    6.3885    2.1189   -1.0528 C   0  0  0  0  0
    7.6397    4.2397   -2.9090 C   0  0  0  0  0
    5.0068    2.8910    0.7212 O   0  0  0  0  0
    4.0791    2.0925    1.2642 C   0  0  0  0  0
    3.8158    2.1277    2.6770 S   0  0  0  0  0
   -0.2752   -0.3653   -3.6552 Cl  0  0  0  0  0
    3.8138   -1.1128    1.5997 H   0  0  0  0  0
    3.8456   -1.3882   -0.1950 H   0  0  0  0  0
    2.4741   -1.9872    0.7907 H   0  0  0  0  0
    2.0718   -0.3068   -1.6846 H   0  0  0  0  0
    0.9163    0.8968   -0.9664 H   0  0  0  0  0
    0.8183   -0.8721   -0.6304 H   0  0  0  0  0
    2.0118    0.4140    2.6316 H   0  0  0  0  0
    0.7882   -0.4836    1.7667 H   0  0  0  0  0
    0.8773    1.3007    1.5434 H   0  0  0  0  0
    3.9224    4.5984   -1.1071 H   0  0  0  0  0
    5.6822    4.8115   -0.8801 H   0  0  0  0  0
    4.3400    3.5174   -3.3256 H   0  0  0  0  0
    5.1471    5.1065   -3.2685 H   0  0  0  0  0
    7.5216    1.5967   -2.8362 H   0  0  0  0  0
    5.7691    1.4159   -3.0268 H   0  0  0  0  0
    6.4648    1.0960   -0.6220 H   0  0  0  0  0
    7.2174    2.7137   -0.6178 H   0  0  0  0  0
    7.6012    5.1727   -3.5073 H   0  0  0  0  0
    8.5600    3.6931   -3.2111 H   0  0  0  0  0
    7.7329    4.5101   -1.8380 H   0  0  0  0  0
   -0.0810   -1.3504   -2.7152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 15  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 14  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 18 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553865

>  <PubChem CID>
45264553

>  <Formula>
C12H21ClN2O2S

>  <Molecular Weight>
292.822000

>  <IUPAC Name>
3-tert-butyl-8-methyl-2-sulfanylidene-1-oxa-3,8-diazaspiro[4.5]decan-4-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)N1C(=O)C2(CCN(CC2)C)OC1=S.Cl

>  <Isomeric SMILES>
CC(C)(C)N1C(=O)C2(CCN(CC2)C)OC1=S.Cl

>  <InChI Std. ID>
InChI=1S/C12H20N2O2S.ClH/c1-11(2,3)14-9(15)12(16-10(14)17)5-7-13(4)8-6-12;/h5-8H2,1-4H3;1H

>  <InChI Key>
CKHFXNJWQBCJEV-UHFFFAOYSA-N

