
 CHEMBL131439

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.0477   -3.5145    1.0877 C   0  0  0  0  0
    1.6748   -2.1050    0.6534 C   0  0  0  0  0
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    2.9872   -3.7692    0.5794 H   0  0  0  0  0
    2.2638   -3.5400    2.1637 H   0  0  0  0  0
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    1.2638    1.2849    4.2054 H   0  0  0  0  0
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   -6.3695   -0.2126    9.0193 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
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  2 44  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
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 37 38  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL131439

>  <PubChem CID>
44352777

>  <Formula>
C31H28N2O5S2

>  <Molecular Weight>
572.694000

>  <IUPAC Name>
2-[5-[4-[(2-phenylbenzoyl)amino]benzoyl]-3,4-dihydro-2H-1,5-benzothiazepin-2-yl]ethanesulfonic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(C2=CC=CC=C2SC1CCS(=O)(=O)O)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(C2=CC=CC=C2SC1CCS(=O)(=O)O)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H28N2O5S2/c34-30(27-11-5-4-10-26(27)22-8-2-1-3-9-22)32-24-16-14-23(15-17-24)31(35)33-20-18-25(19-21-40(36,37)38)39-29-13-7-6-12-28(29)33/h1-17,25H,18-21H2,(H,32,34)(H,36,37,38)

>  <InChI Key>
BXVMVOZCTIQAAB-UHFFFAOYSA-N

