
 CHEMBL552911

 79 81  0  0  0  0  0  0  0  0999 V2000
   -6.0091    6.7692   -2.9809 C   0  0  0  0  0
   -4.5453    6.3825   -2.7849 C   0  0  0  0  0
   -4.4220    5.5208   -1.7126 O   0  0  0  0  0
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   -2.6640    3.5731    1.0984 C   0  0  0  0  0
   -1.9415    2.7755    2.2236 C   0  0  0  0  0
   -0.8390    3.6171    2.8921 C   0  0  0  0  0
    0.0700    4.1159    1.8554 N   0  0  0  0  0
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    1.4138    3.7745    1.8659 C   0  0  0  0  0
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    2.4060    4.1904    0.7754 C   0  0  0  0  0
    3.4862    5.1437    1.3125 C   0  0  0  0  0
    4.2412    4.5493    2.3503 O   0  0  0  0  0
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   -4.0856    4.2322    2.5543 H   0  0  0  0  0
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   -0.3311    2.9891    3.6544 H   0  0  0  0  0
    0.1070    5.3686    0.0680 H   0  0  0  0  0
   -1.0123    5.8373    1.3138 H   0  0  0  0  0
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    1.9764    4.7880   -0.0343 H   0  0  0  0  0
    2.9709    6.0594    1.6858 H   0  0  0  0  0
    4.1436    5.4084    0.4518 H   0  0  0  0  0
    5.7379    5.9683    1.9237 H   0  0  0  0  0
    6.0628    4.8586    3.2544 H   0  0  0  0  0
    4.1596    4.9024    5.2251 H   0  0  0  0  0
    3.2987    6.5110    6.8963 H   0  0  0  0  0
    3.3542    8.9447    6.4280 H   0  0  0  0  0
    4.2733    9.7748    4.2812 H   0  0  0  0  0
    5.1436    8.1840    2.6033 H   0  0  0  0  0
    3.8676    2.6225    0.5710 H   0  0  0  0  0
    2.3112    1.6864   -3.6589 H   0  0  0  0  0
    2.9311    0.0107   -3.4511 H   0  0  0  0  0
    1.3974    0.5006   -2.6496 H   0  0  0  0  0
    4.5362    2.6114   -2.8234 H   0  0  0  0  0
    5.2305    2.0504   -1.2600 H   0  0  0  0  0
    5.1385    0.9218   -2.6531 H   0  0  0  0  0
    3.8845    0.3892    0.0679 H   0  0  0  0  0
    3.7674   -0.6561   -1.2476 H   0  0  0  0  0
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   -2.2727   -0.4303   -3.1641 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL552911

>  <PubChem CID>
45260780

>  <Formula>
C30H40ClN3O5

>  <Molecular Weight>
558.116000

>  <IUPAC Name>
ethyl (1R)-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-;/m1./s1

>  <InChI Key>
NIQSXBXQZDRESV-ZHEQYFEDSA-N

