
 CHEMBL544536

 77 80  0  0  0  0  0  0  0  0999 V2000
    1.6626   -0.9850   -1.4712 C   0  0  0  0  0
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    5.1459    5.9107    1.8765 C   0  0  0  0  0
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    6.2230    4.6370    0.5071 H   0  0  0  0  0
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    6.0528    6.3706    2.2830 H   0  0  0  0  0
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    3.1643    9.9618    4.1586 H   0  0  0  0  0
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    0.3717   12.7584    3.4280 H   0  0  0  0  0
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   -3.8936   13.1579    3.7150 H   0  0  0  0  0
   -4.0282   10.9509    4.8378 H   0  0  0  0  0
   -1.9795    9.6428    5.2634 H   0  0  0  0  0
    3.7562   11.2541    2.1753 H   0  0  0  0  0
    5.6654   12.3094    1.4593 H   0  0  0  0  0
    6.0561   13.2638    0.0244 H   0  0  0  0  0
    6.3684   11.5185    0.0500 H   0  0  0  0  0
    3.2945   12.0061   -2.1635 H   0  0  0  0  0
    4.9361   11.3587   -2.1707 H   0  0  0  0  0
    4.6796   13.1070   -2.0674 H   0  0  0  0  0
    2.3909   12.8166    0.0303 H   0  0  0  0  0
    3.5507   13.9512   -0.0653 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL544536

>  <PubChem CID>
44314948

>  <Formula>
C30H39N3O5

>  <Molecular Weight>
521.658000

>  <IUPAC Name>
ethyl (1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1CC2(CCN(CC2)C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14

>  <Isomeric SMILES>
CCOC(=O)[C@H]1CC2(CCN(CC2)C(=O)[C@@H](COCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14

>  <InChI Std. ID>
InChI=1S/C30H39N3O5/c1-4-38-27(35)23-18-30(24-13-9-8-12-22(23)24)14-16-33(17-15-30)26(34)25(32-28(36)29(2,3)31)20-37-19-21-10-6-5-7-11-21/h5-13,23,25H,4,14-20,31H2,1-3H3,(H,32,36)/t23-,25+/m0/s1

>  <InChI Key>
BMHZPGDJAJDPLA-UKILVPOCSA-N

