
 CHEMBL1801168

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.6568    1.2687   -1.2393 C   0  0  0  0  0
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    3.8088    1.9755   -0.1685 N   0  0  0  0  0
    4.7058    1.7381    0.9790 C   0  0  0  0  0
    5.7889    2.8339    1.1185 C   0  0  0  0  0
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    7.9037    4.4935   -1.6650 C   0  0  0  0  0
    7.2052    4.3338   -0.4486 C   0  0  0  0  0
    7.0771    5.5319    0.4528 C   0  0  0  0  0
    6.8383    6.8026   -0.1143 C   0  0  0  0  0
    6.7225    7.9362    0.6932 C   0  0  0  0  0
    6.8553    7.8288    2.0756 C   0  0  0  0  0
    7.1141    6.5892    2.6567 C   0  0  0  0  0
    7.2292    5.4411    1.8607 C   0  0  0  0  0
    7.6588    3.8899    2.6504 S   0  0  0  0  0
    7.6840    3.9658    4.1857 O   0  0  0  0  0
    9.0843    3.4229    2.3219 O   0  0  0  0  0
    6.6290    2.5114    2.2750 N   0  0  0  0  0
   -0.2219   -3.0984    1.8358 Cl  0  0  0  0  0
    1.1745    2.2214   -0.9332 H   0  0  0  0  0
    0.8818    0.4726   -1.2161 H   0  0  0  0  0
    1.9861    1.3821   -2.2863 H   0  0  0  0  0
    2.2657    0.8562    0.7331 H   0  0  0  0  0
    2.6833   -1.3020    1.2739 H   0  0  0  0  0
    3.6801   -3.5056    0.9124 H   0  0  0  0  0
    4.9969   -3.9761   -1.1065 H   0  0  0  0  0
    5.9521   -3.2567   -3.2277 H   0  0  0  0  0
    6.3240   -1.5109   -4.9223 H   0  0  0  0  0
    5.3832    0.7515   -4.6114 H   0  0  0  0  0
    4.0782    1.2940   -2.6348 H   0  0  0  0  0
    3.3313    2.8954   -0.0167 H   0  0  0  0  0
    5.2000    0.7480    0.8959 H   0  0  0  0  0
    4.1059    1.7171    1.9174 H   0  0  0  0  0
    5.2115    3.7665    1.3116 H   0  0  0  0  0
    6.4848    0.9928   -0.8382 H   0  0  0  0  0
    7.7387    1.3386   -2.8925 H   0  0  0  0  0
    8.6429    3.5628   -3.4539 H   0  0  0  0  0
    8.3312    5.4508   -1.9341 H   0  0  0  0  0
    6.7227    6.9167   -1.1842 H   0  0  0  0  0
    6.5293    8.9018    0.2441 H   0  0  0  0  0
    6.7702    8.7102    2.6978 H   0  0  0  0  0
    7.2383    6.5242    3.7300 H   0  0  0  0  0
    6.0205    2.3543    3.1121 H   0  0  0  0  0
   -0.6300   -2.2981    0.7942 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
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 15 47  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1801168

>  <PubChem CID>
56669822

>  <Formula>
C26H25ClN2O2S

>  <Molecular Weight>
465.008000

>  <IUPAC Name>
(1R)-N-[[(7S)-5,5-dioxo-6,7-dihydrobenzo[d][1,2]benzothiazepin-7-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)NCC3C4=CC=CC=C4C5=CC=CC=C5S(=O)(=O)N3.Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)NC[C@@H]3C4=CC=CC=C4C5=CC=CC=C5S(=O)(=O)N3.Cl

>  <InChI Std. ID>
InChI=1S/C26H24N2O2S.ClH/c1-18(20-15-8-10-19-9-2-3-11-21(19)20)27-17-25-23-13-5-4-12-22(23)24-14-6-7-16-26(24)31(29,30)28-25;/h2-16,18,25,27-28H,17H2,1H3;1H/t18-,25-;/m1./s1

>  <InChI Key>
AFBPEOUXXJJWOO-IISBEVRKSA-N

