
 CHEMBL1801170

 51 53  0  0  0  0  0  0  0  0999 V2000
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    3.0458    0.6149   -0.1046 C   0  0  0  0  0
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    7.6976   -1.2778    0.5678 C   0  0  0  0  0
    8.1242   -0.7517   -0.6495 C   0  0  0  0  0
    7.2477   -0.0050   -1.4338 C   0  0  0  0  0
    5.9329    0.2147   -1.0132 C   0  0  0  0  0
    5.4663   -0.3262    0.2077 C   0  0  0  0  0
    3.4354    2.0204   -0.3319 N   0  0  0  0  0
    3.5115    2.7515    0.9468 C   0  0  0  0  0
    3.7692    4.2546    0.7328 C   0  0  0  0  0
    3.7126    4.9992    2.0976 C   0  0  0  0  0
    4.8679    4.7403    3.0441 C   0  0  0  0  0
    4.6156    3.9868    4.2076 C   0  0  0  0  0
    5.6228    3.7656    5.1472 C   0  0  0  0  0
    6.8913    4.3038    4.9522 C   0  0  0  0  0
    7.1616    5.0640    3.8148 C   0  0  0  0  0
    6.1738    5.2910    2.8459 C   0  0  0  0  0
    6.5228    6.0556    1.7759 O   0  0  0  0  0
    5.7867    5.9938    0.2505 S   0  0  0  0  0
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    4.7790    7.1366    0.0472 O   0  0  0  0  0
    5.0334    4.4183    0.0039 N   0  0  0  0  0
   -2.3112   -1.0800   -2.0772 Cl  0  0  0  0  0
    1.8274    0.4454   -1.9086 H   0  0  0  0  0
    2.3133   -1.1269   -1.1916 H   0  0  0  0  0
    3.4856   -0.1743   -2.1479 H   0  0  0  0  0
    2.0973    0.6110    0.4820 H   0  0  0  0  0
    2.7527   -0.5647    2.2958 H   0  0  0  0  0
    4.3671   -1.8120    3.6430 H   0  0  0  0  0
    6.6653   -2.1614    2.8522 H   0  0  0  0  0
    8.3955   -1.8481    1.1699 H   0  0  0  0  0
    9.1407   -0.9178   -0.9826 H   0  0  0  0  0
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    2.5508    2.6354    1.4985 H   0  0  0  0  0
    4.3306    2.3348    1.5732 H   0  0  0  0  0
    2.9341    4.6630    0.1195 H   0  0  0  0  0
    3.6297    6.0962    1.9650 H   0  0  0  0  0
    2.7487    4.7152    2.5761 H   0  0  0  0  0
    3.6326    3.5706    4.3891 H   0  0  0  0  0
    5.4151    3.1817    6.0350 H   0  0  0  0  0
    7.6680    4.1367    5.6875 H   0  0  0  0  0
    8.1516    5.4818    3.6805 H   0  0  0  0  0
    4.8951    4.2405   -1.0176 H   0  0  0  0  0
   -1.0977   -0.9736   -1.4382 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
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 11 12  2  0  0  0
 11 39  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1801170

>  <PubChem CID>
56666406

>  <Formula>
C21H23ClN2O3S

>  <Molecular Weight>
418.936000

>  <IUPAC Name>
(1R)-N-[(2,2-dioxo-4,5-dihydro-3H-1,2$l^{6},3-benzoxathiazepin-4-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC3CC4=CC=CC=C4OS(=O)(=O)N3.Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)NCC3CC4=CC=CC=C4OS(=O)(=O)N3.Cl

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

>  <InChI Key>
GOLYYBFDTDECTH-BARLLYERSA-N

