
 CHEMBL545002

 82 85  0  0  0  0  0  0  0  0999 V2000
    0.5745    4.9301   -1.4348 C   0  0  0  0  0
    1.3135    5.1005   -0.1213 C   0  0  0  0  0
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   -0.1218    4.0869   -1.3783 H   0  0  0  0  0
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    9.6169    3.4917   -2.9503 H   0  0  0  0  0
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    7.5805    0.4339   -8.5044 H   0  0  0  0  0
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    6.9795    4.6480  -10.2200 H   0  0  0  0  0
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    3.1431    1.7966   -8.8882 H   0  0  0  0  0
    5.3502    0.7661   -9.2692 H   0  0  0  0  0
   11.1940    1.2798   -6.7842 H   0  0  0  0  0
   12.8556   -0.0975   -5.7073 H   0  0  0  0  0
   13.7771   -1.4660   -6.3481 H   0  0  0  0  0
   12.3169   -1.7431   -5.3813 H   0  0  0  0  0
   11.2738   -2.4901   -8.9655 H   0  0  0  0  0
   11.4309   -3.2148   -7.3654 H   0  0  0  0  0
   12.8821   -2.8343   -8.3038 H   0  0  0  0  0
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   13.4127   -0.4496   -8.6639 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL545002

>  <PubChem CID>
44314644

>  <Formula>
C32H43N3O4

>  <Molecular Weight>
533.713000

>  <IUPAC Name>
ethyl 2-[(1S)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-5-phenylpentanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)CC1CC2(CCN(CC2)C(=O)C(CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14

>  <Isomeric SMILES>
CCOC(=O)C[C@@H]1CC2(CCN(CC2)C(=O)[C@@H](CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14

>  <InChI Std. ID>
InChI=1S/C32H43N3O4/c1-4-39-28(36)21-24-22-32(26-15-9-8-14-25(24)26)17-19-35(20-18-32)29(37)27(34-30(38)31(2,3)33)16-10-13-23-11-6-5-7-12-23/h5-9,11-12,14-15,24,27H,4,10,13,16-22,33H2,1-3H3,(H,34,38)/t24-,27-/m1/s1

>  <InChI Key>
IGKWNYOELQVDDA-SHQCIBLASA-N

