
 CHEMBL1801167

 53 55  0  0  0  0  0  0  0  0999 V2000
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    1.3999   -1.4273   -0.7268 H   0  0  0  0  0
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    3.5069   -2.1773    1.9343 H   0  0  0  0  0
    5.0635   -4.0642    1.9031 H   0  0  0  0  0
    6.5374   -4.4499   -0.0228 H   0  0  0  0  0
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    7.2570    2.1318    1.7933 H   0  0  0  0  0
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    6.2509    5.0656    1.9999 H   0  0  0  0  0
    7.4453    4.3186    3.0849 H   0  0  0  0  0
    9.6284    4.8759    2.7607 H   0  0  0  0  0
   11.5168    5.5234    1.3234 H   0  0  0  0  0
   11.2170    5.7110   -1.1270 H   0  0  0  0  0
    9.0196    5.2406   -2.1451 H   0  0  0  0  0
    5.2179    2.5510   -1.3436 H   0  0  0  0  0
    0.4063    1.1879   -3.3462 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1801167

>  <PubChem CID>
56662931

>  <Formula>
C22H25ClN2O2S

>  <Molecular Weight>
416.964000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NCC3CCC4=CC=CC=C4S(=O)(=O)N3.Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)NCC3CCC4=CC=CC=C4S(=O)(=O)N3.Cl

>  <InChI Std. ID>
InChI=1S/C22H24N2O2S.ClH/c1-16(20-11-6-9-17-7-2-4-10-21(17)20)23-15-19-14-13-18-8-3-5-12-22(18)27(25,26)24-19;/h2-12,16,19,23-24H,13-15H2,1H3;1H/t16-,19?;/m1./s1

>  <InChI Key>
NCNOEKWBJLDKNO-HDOFKVMESA-N

