
 CHEMBL538004

 87 89  0  0  0  0  0  0  0  0999 V2000
    2.4939   -0.6909    2.6734 C   0  0  0  0  0
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    6.5217   12.4931    2.4738 H   0  0  0  0  0
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    5.2098   11.3227    5.0403 H   0  0  0  0  0
    5.8087   13.7340    5.2487 H   0  0  0  0  0
    7.4818   13.3962    4.6758 H   0  0  0  0  0
    5.6035   13.8702    7.6140 H   0  0  0  0  0
    6.3313   13.2554    9.8933 H   0  0  0  0  0
    8.1904   11.6492   10.2211 H   0  0  0  0  0
    9.3356   10.6600    8.2595 H   0  0  0  0  0
    8.6323   11.2630    5.9762 H   0  0  0  0  0
    5.1022   10.6467    0.1426 H   0  0  0  0  0
    3.3062    9.8867   -1.1861 H   0  0  0  0  0
    2.0361   10.7096   -2.1494 H   0  0  0  0  0
    1.6827   10.1765   -0.4657 H   0  0  0  0  0
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    0.9110   12.5492    0.0758 H   0  0  0  0  0
    1.3106   13.0647   -1.6027 H   0  0  0  0  0
    4.2966   13.4456   -1.1276 H   0  0  0  0  0
    3.6070   12.6280   -2.4481 H   0  0  0  0  0
    6.3066    7.7099   -2.8924 H   0  0  0  0  0
    6.8134    6.5462   -5.0298 H   0  0  0  0  0
    7.1625    4.0857   -5.0568 H   0  0  0  0  0
    7.0008    2.7806   -2.9481 H   0  0  0  0  0
    0.9070   -3.6226    0.8180 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL538004

>  <PubChem CID>
45264542

>  <Formula>
C33H46ClN3O4

>  <Molecular Weight>
584.198000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)CCC1CC2(CCN(CC2)C(=O)C(CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14.Cl

>  <Isomeric SMILES>
CCOC(=O)CCC1CC2(CCN(CC2)C(=O)[C@@H](CCCC3=CC=CC=C3)NC(=O)C(C)(C)N)C4=CC=CC=C14.Cl

>  <InChI Std. ID>
InChI=1S/C33H45N3O4.ClH/c1-4-40-29(37)18-17-25-23-33(27-15-9-8-14-26(25)27)19-21-36(22-20-33)30(38)28(35-31(39)32(2,3)34)16-10-13-24-11-6-5-7-12-24;/h5-9,11-12,14-15,25,28H,4,10,13,16-23,34H2,1-3H3,(H,35,39);1H/t25?,28-;/m1./s1

>  <InChI Key>
KPTRVSSAAPWEMT-GYMGLUJESA-N

