
 CHEMBL544536

 79 81  0  0  0  0  0  0  0  0999 V2000
    7.3998    0.5982   -1.6412 C   0  0  0  0  0
    6.2393   -0.1063   -0.9548 C   0  0  0  0  0
    5.6006    0.7821   -0.1094 O   0  0  0  0  0
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    3.5433    0.6125   -1.0034 O   0  0  0  0  0
    3.7308    2.1284    0.8011 C   0  0  0  0  0
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    4.4267    4.1124    2.1392 C   0  0  0  0  0
    3.1487    4.9485    2.4023 C   0  0  0  0  0
    3.1511    6.2372    1.5710 C   0  0  0  0  0
    4.3893    6.9794    1.8204 N   0  0  0  0  0
    5.6348    6.2698    1.5397 C   0  0  0  0  0
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    4.3457    8.2727    2.3032 C   0  0  0  0  0
    3.2581    8.7841    2.5348 O   0  0  0  0  0
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    5.2369   10.5501    3.0030 C   0  0  0  0  0
    6.4157   11.3168    3.1424 O   0  0  0  0  0
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   10.2179    8.2086    4.2319 C   0  0  0  0  0
    8.3550    8.5222    5.8061 N   0  0  0  0  0
    4.3620    2.8635    2.9702 C   0  0  0  0  0
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    3.9492    0.3960    4.2056 C   0  0  0  0  0
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    3.9680    1.7723    2.2254 C   0  0  0  0  0
   -0.1664    3.5097   -0.2636 Cl  0  0  0  0  0
    7.9365   -0.1160   -2.3005 H   0  0  0  0  0
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    7.0219    1.4434   -2.2546 H   0  0  0  0  0
    6.6337   -0.9514   -0.3518 H   0  0  0  0  0
    5.5569   -0.5198   -1.7290 H   0  0  0  0  0
    2.6351    2.2581    0.6659 H   0  0  0  0  0
    5.5436    3.2157    0.5581 H   0  0  0  0  0
    4.2013    4.1198   -0.1512 H   0  0  0  0  0
    2.2315    4.3599    2.1797 H   0  0  0  0  0
    3.1187    5.2371    3.4770 H   0  0  0  0  0
    3.0902    5.9907    0.4909 H   0  0  0  0  0
    2.2344    6.8145    1.8149 H   0  0  0  0  0
    6.5406    6.8665    1.7308 H   0  0  0  0  0
    5.6662    5.9975    0.4633 H   0  0  0  0  0
    6.6146    4.4298    2.2118 H   0  0  0  0  0
    5.6835    5.3094    3.4689 H   0  0  0  0  0
    6.1249    9.2357    1.5655 H   0  0  0  0  0
    4.6995   10.4781    3.9773 H   0  0  0  0  0
    4.5772   11.0060    2.2284 H   0  0  0  0  0
    5.5358   12.5991    4.5346 H   0  0  0  0  0
    5.4514   13.1243    2.7943 H   0  0  0  0  0
    6.8763   14.9313    2.3080 H   0  0  0  0  0
    8.9501   16.2153    2.6898 H   0  0  0  0  0
   10.6041   15.4460    4.3678 H   0  0  0  0  0
   10.1819   13.3790    5.6698 H   0  0  0  0  0
    8.1106   12.0793    5.3026 H   0  0  0  0  0
    6.0530    8.1544    4.4078 H   0  0  0  0  0
    7.4311    6.1872    4.7925 H   0  0  0  0  0
    9.1268    5.9456    5.3276 H   0  0  0  0  0
    8.7374    5.9627    3.5680 H   0  0  0  0  0
   10.4156    9.3027    4.2099 H   0  0  0  0  0
   10.5266    7.7744    3.2568 H   0  0  0  0  0
   10.8517    7.7626    5.0284 H   0  0  0  0  0
    8.5094    9.5570    5.7963 H   0  0  0  0  0
    8.9377    8.1085    6.5712 H   0  0  0  0  0
    4.8255    3.6131    4.9477 H   0  0  0  0  0
    4.4941    1.4021    6.0370 H   0  0  0  0  0
    3.7840   -0.5599    4.6857 H   0  0  0  0  0
    3.4070   -0.3152    2.2378 H   0  0  0  0  0
    0.9013    3.0355   -0.9892 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL544536

>  <PubChem CID>
45260781

>  <Formula>
C30H40ClN3O5

>  <Molecular Weight>
558.116000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <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.Cl

>  <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.Cl

>  <InChI Std. ID>
InChI=1S/C30H39N3O5.ClH/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);1H/t23-,25+;/m0./s1

>  <InChI Key>
NIQSXBXQZDRESV-LMIIKYDLSA-N

