
 CHEMBL119825

 70 72  0  0  0  0  0  0  0  0999 V2000
    3.4491    0.1794    2.8221 C   0  0  0  0  0
    2.7183   -0.1184    1.5374 C   0  0  0  0  0
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    6.4964    2.5648    2.1492 C   0  0  0  0  0
    7.8228    2.7012    1.4206 C   0  0  0  0  0
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    4.9556    0.9636   -1.9013 H   0  0  0  0  0
    7.3071   -0.9908   -3.3716 H   0  0  0  0  0
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    2.3869   -3.6266    0.0637 H   0  0  0  0  0
    3.1677   -4.3005   -1.3458 H   0  0  0  0  0
    3.5614   -3.1912    2.1576 H   0  0  0  0  0
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    5.2344    4.0582    1.3333 H   0  0  0  0  0
    6.3564    1.5243    2.4467 H   0  0  0  0  0
    6.5152    3.1732    3.0594 H   0  0  0  0  0
    9.4531    3.5674    1.4332 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL119825

>  <PubChem CID>
10601706

>  <Formula>
C28H33N3O6

>  <Molecular Weight>
507.587000

>  <IUPAC Name>
2-[[(3R,5S)-4-acetyl-1-benzyl-3-(2,2-dimethylpropyl)-2,7-dioxo-5,6-dihydro-3H-1,4-benzodiazonine-5-carbonyl]amino]acetic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N1C(CC(=O)C2=CC=CC=C2N(C(=O)C1CC(C)(C)C)CC3=CC=CC=C3)C(=O)NCC(=O)O

>  <Isomeric SMILES>
CC(=O)N1[C@@H](CC(=O)C2=CC=CC=C2N(C(=O)[C@H]1CC(C)(C)C)CC3=CC=CC=C3)C(=O)NCC(=O)O

>  <InChI Std. ID>
InChI=1S/C28H33N3O6/c1-18(32)31-22(26(36)29-16-25(34)35)14-24(33)20-12-8-9-13-21(20)30(17-19-10-6-5-7-11-19)27(37)23(31)15-28(2,3)4/h5-13,22-23H,14-17H2,1-4H3,(H,29,36)(H,34,35)/t22-,23+/m0/s1

>  <InChI Key>
AVFMREIJBHKRQO-XZOQPEGZSA-N

