
 SCHEMBL17472566

 66 69  0  0  0  0  0  0  0  0999 V2000
    6.2299    3.6221    3.0187 C   0  0  0  0  0
    5.1070    2.6314    3.2743 C   0  0  0  0  0
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    2.5925    2.9553    0.2640 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL17472566

>  <PubChem CID>
86295525

>  <Formula>
C28H28N4O5S

>  <Molecular Weight>
532.615000

>  <IUPAC Name>
2-[[6-[[[4-(3-ethoxyphenyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]pyridin-2-yl]amino]acetic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC1=CC=CC(=C1)C2=CC=C(C=C2)CN(CC3=NC(=CC=C3)NCC(=O)O)S(=O)(=O)C4=CC=CC=N4

>  <Isomeric SMILES>
CCOC1=CC=CC(=C1)C2=CC=C(C=C2)CN(CC3=NC(=CC=C3)NCC(=O)O)S(=O)(=O)C4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C28H28N4O5S/c1-2-37-25-9-5-7-23(17-25)22-14-12-21(13-15-22)19-32(38(35,36)27-11-3-4-16-29-27)20-24-8-6-10-26(31-24)30-18-28(33)34/h3-17H,2,18-20H2,1H3,(H,30,31)(H,33,34)

>  <InChI Key>
BIMLHLJOXYCJQQ-UHFFFAOYSA-N

