
 CHEMBL1801169

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.7409    1.8075   -1.7107 C   0  0  0  0  0
    6.4807    3.1343   -1.4563 C   0  0  0  0  0
    5.6250    4.3539   -1.8113 C   0  0  0  0  0
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    2.8208    4.4436    0.7018 C   0  0  0  0  0
    3.9668    4.0217    0.0238 C   0  0  0  0  0
    4.4543    4.7445   -1.0898 C   0  0  0  0  0
    6.9875    3.2211   -0.0707 N   0  0  0  0  0
    7.8562    4.3996    0.1113 C   0  0  0  0  0
    8.4357    4.4834    1.5468 C   0  0  0  0  0
    7.3854    4.5128    2.6732 C   0  0  0  0  0
    6.0966    5.0384    2.4257 C   0  0  0  0  0
    5.1089    5.0166    3.4085 C   0  0  0  0  0
    5.3736    4.4680    4.6553 C   0  0  0  0  0
    6.6320    3.9449    4.9359 C   0  0  0  0  0
    7.6629    3.9670    3.9715 C   0  0  0  0  0
    9.0018    3.4116    4.3672 C   0  0  0  0  0
    9.0615    2.2389    5.1497 C   0  0  0  0  0
   10.2896    1.7006    5.5388 C   0  0  0  0  0
   11.4773    2.3274    5.1690 C   0  0  0  0  0
   11.4427    3.4999    4.4168 C   0  0  0  0  0
   10.2174    4.0503    4.0156 C   0  0  0  0  0
   10.2159    5.6126    3.1379 S   0  0  0  0  0
   11.6193    6.1304    2.7853 O   0  0  0  0  0
    9.6439    6.7642    3.9788 O   0  0  0  0  0
    9.3072    5.6598    1.6288 N   0  0  0  0  0
   -0.8475   -1.5119   -1.4126 Cl  0  0  0  0  0
    6.4264    0.9540   -1.5224 H   0  0  0  0  0
    5.4170    1.7561   -2.7722 H   0  0  0  0  0
    4.8467    1.6598   -1.0799 H   0  0  0  0  0
    7.3582    3.0901   -2.1440 H   0  0  0  0  0
    6.9387    4.8822   -3.4548 H   0  0  0  0  0
    5.7032    6.8920   -4.0982 H   0  0  0  0  0
    3.6906    7.5797   -2.8721 H   0  0  0  0  0
    2.0766    7.2268   -1.0846 H   0  0  0  0  0
    1.2603    5.9151    0.8310 H   0  0  0  0  0
    2.4590    3.8788    1.5507 H   0  0  0  0  0
    4.4624    3.1413    0.3920 H   0  0  0  0  0
    7.5634    2.3672    0.1229 H   0  0  0  0  0
    7.3070    5.3369   -0.1168 H   0  0  0  0  0
    8.7026    4.3461   -0.6103 H   0  0  0  0  0
    9.0410    3.5546    1.6524 H   0  0  0  0  0
    5.8405    5.4666    1.4713 H   0  0  0  0  0
    4.1289    5.4248    3.1986 H   0  0  0  0  0
    4.6021    4.4539    5.4143 H   0  0  0  0  0
    6.8108    3.5434    5.9251 H   0  0  0  0  0
    8.1549    1.7266    5.4456 H   0  0  0  0  0
   10.3187    0.7947    6.1309 H   0  0  0  0  0
   12.4277    1.9095    5.4770 H   0  0  0  0  0
   12.3724    3.9899    4.1571 H   0  0  0  0  0
   10.0102    5.6247    0.8546 H   0  0  0  0  0
   -1.9256   -2.3639   -1.3463 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
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 13 14  1  0  0  0
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 15 31  1  0  0  0
 15 47  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
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 17 48  1  0  0  0
 18 19  2  0  0  0
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 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1801169

>  <PubChem CID>
56662932

>  <Formula>
C26H25ClN2O2S

>  <Molecular Weight>
465.008000

>  <IUPAC Name>
(1R)-N-[[(7R)-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-YLCYABCHSA-N

