
 CHEMBL1801171

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.2322    1.1411    2.5303 C   0  0  0  0  0
    2.5622    0.8943    1.0360 C   0  0  0  0  0
    1.8391    1.9441    0.1595 C   0  0  0  0  0
    2.5880    2.9130   -0.5547 C   0  0  0  0  0
    1.9617    3.8982   -1.3133 C   0  0  0  0  0
    0.5779    3.9547   -1.3924 C   0  0  0  0  0
   -0.2061    3.0082   -0.7281 C   0  0  0  0  0
   -1.6046    3.0746   -0.8337 C   0  0  0  0  0
   -2.4045    2.1300   -0.1952 C   0  0  0  0  0
   -1.8195    1.1053    0.5445 C   0  0  0  0  0
   -0.4295    1.0228    0.6648 C   0  0  0  0  0
    0.4088    1.9814    0.0459 C   0  0  0  0  0
    4.0319    0.9366    0.8327 N   0  0  0  0  0
    4.8444   -0.1214    1.4761 C   0  0  0  0  0
    4.3968   -1.5931    1.1961 C   0  0  0  0  0
    4.1884   -2.2773   -0.1530 C   0  0  0  0  0
    3.7110   -3.6044   -0.0971 C   0  0  0  0  0
    3.4513   -4.3304   -1.2600 C   0  0  0  0  0
    3.6568   -3.7468   -2.5056 C   0  0  0  0  0
    4.1278   -2.4384   -2.5898 C   0  0  0  0  0
    4.4016   -1.7007   -1.4291 C   0  0  0  0  0
    4.8894   -0.4658   -1.5729 O   0  0  0  0  0
    6.5282   -0.1902   -1.2887 S   0  0  0  0  0
    7.1437    0.4953   -2.5175 O   0  0  0  0  0
    7.2991   -1.5088   -1.1084 O   0  0  0  0  0
    6.7705    0.8409    0.1053 N   0  0  0  0  0
    6.3674    0.1818    1.3480 C   0  0  0  0  0
   -4.1211    5.9316    0.2396 Cl  0  0  0  0  0
    2.6493    0.3406    3.1714 H   0  0  0  0  0
    1.1511    1.1686    2.7506 H   0  0  0  0  0
    2.6503    2.1171    2.8552 H   0  0  0  0  0
    2.1895   -0.0968    0.7055 H   0  0  0  0  0
    3.6661    2.9319   -0.5288 H   0  0  0  0  0
    2.5588    4.6311   -1.8402 H   0  0  0  0  0
    0.1148    4.7361   -1.9846 H   0  0  0  0  0
   -2.0761    3.8588   -1.4150 H   0  0  0  0  0
   -3.4821    2.1886   -0.2816 H   0  0  0  0  0
   -2.4471    0.3675    1.0274 H   0  0  0  0  0
   -0.0291    0.1993    1.2340 H   0  0  0  0  0
    4.3874    1.8516    1.1995 H   0  0  0  0  0
    4.7056   -0.0629    2.5786 H   0  0  0  0  0
    3.4113   -1.6928    1.7014 H   0  0  0  0  0
    5.0937   -2.2392    1.7749 H   0  0  0  0  0
    3.5348   -4.0777    0.8619 H   0  0  0  0  0
    3.0867   -5.3474   -1.1924 H   0  0  0  0  0
    3.4558   -4.3105   -3.4075 H   0  0  0  0  0
    4.2964   -1.9952   -3.5634 H   0  0  0  0  0
    7.7893    1.0716    0.1596 H   0  0  0  0  0
    6.6003    0.9303    2.1397 H   0  0  0  0  0
    6.9913   -0.7086    1.5813 H   0  0  0  0  0
   -2.9516    6.4064   -0.3072 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
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 20 21  2  0  0  0
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 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1801171

>  <PubChem CID>
56662934

>  <Formula>
C21H23ClN2O3S

>  <Molecular Weight>
418.936000

>  <IUPAC Name>
N-[(1R)-1-naphthalen-1-ylethyl]-2,2-dioxo-3,4,5,6-tetrahydro-1,2$l^{6},3-benzoxathiazocin-5-amine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC3CC4=CC=CC=C4OS(=O)(=O)NC3.Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)NC3CC4=CC=CC=C4OS(=O)(=O)NC3.Cl

>  <InChI Std. ID>
InChI=1S/C21H22N2O3S.ClH/c1-15(19-11-6-9-16-7-2-4-10-20(16)19)23-18-13-17-8-3-5-12-21(17)26-27(24,25)22-14-18;/h2-12,15,18,22-23H,13-14H2,1H3;1H/t15-,18?;/m1./s1

>  <InChI Key>
DKIBHOBDKKYLBM-BARLLYERSA-N

