
 CHEMBL348363

 66 70  0  0  0  0  0  0  0  0999 V2000
    3.4927   -1.3778   -0.3766 C   0  0  0  0  0
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    3.0249    8.6090   -2.3310 H   0  0  0  0  0
    3.7346    5.9589   -3.9575 H   0  0  0  0  0
    4.3412    4.4061   -5.7855 H   0  0  0  0  0
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    0.7014    3.1009    3.1036 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL348363

>  <PubChem CID>
44371045

>  <Formula>
C31H28N2O5

>  <Molecular Weight>
508.574000

>  <IUPAC Name>
2-(diphenylcarbamoyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C2=C(CN(C(C2)C(=O)O)C(=O)N(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5

>  <Isomeric SMILES>
COC1=C(C2=C(CN(C(C2)C(=O)O)C(=O)N(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H28N2O5/c1-37-28-18-17-23-20-32(31(36)33(24-13-7-3-8-14-24)25-15-9-4-10-16-25)27(30(34)35)19-26(23)29(28)38-21-22-11-5-2-6-12-22/h2-18,27H,19-21H2,1H3,(H,34,35)

>  <InChI Key>
AVTOGTIFKTWLLN-UHFFFAOYSA-N

