
 CHEMBL3759541

 79 83  0  0  0  0  0  0  0  0999 V2000
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    0.9556    3.0145   -3.9650 H   0  0  0  0  0
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    2.5444    0.8683   -2.4968 H   0  0  0  0  0
    1.1295    0.2185   -6.2857 H   0  0  0  0  0
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   -4.7530   -2.5236  -10.1403 H   0  0  0  0  0
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   -3.4482    1.1619   -4.9064 H   0  0  0  0  0
   -4.9059    0.4032   -3.0814 H   0  0  0  0  0
   -5.5457   -1.9823   -2.8928 H   0  0  0  0  0
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    0.7202    0.6028    0.7950 H   0  0  0  0  0
    1.7203   -2.2201    5.1146 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3759541

>  <PubChem CID>
127029282

>  <Formula>
C35H36N4O4

>  <Molecular Weight>
576.697000

>  <IUPAC Name>
(3R)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[2-oxo-2-(N-phenylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NCC(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)N)C)O

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)NCC(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)N)C)O

>  <InChI Std. ID>
InChI=1S/C35H36N4O4/c1-23-17-29(40)18-24(2)30(23)20-31(36)35(43)38-22-26-12-10-9-11-25(26)19-32(38)34(42)37-21-33(41)39(27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-18,31-32,40H,19-22,36H2,1-2H3,(H,37,42)/t31-,32+/m0/s1

>  <InChI Key>
AAUPKJITIZNIAU-AJQTZOPKSA-N

