
 CHEMBL554852

 82 85  0  0  0  0  0  0  0  0999 V2000
    4.1541    0.6151    4.7501 C   0  0  0  0  0
    2.9669    1.2778    4.0581 C   0  0  0  0  0
    3.1746    1.4161    2.6956 O   0  0  0  0  0
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    7.0050    1.1889   -1.7503 C   0  0  0  0  0
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    8.2415    2.9204   -3.1564 C   0  0  0  0  0
    7.9620    2.0888   -4.3307 N   0  0  0  0  0
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    8.5294   -2.5836   -4.4615 N   0  0  0  0  0
    7.0973    0.3296   -0.5256 C   0  0  0  0  0
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    7.1705   -0.9310    1.9615 C   0  0  0  0  0
    6.4079    0.2288    1.7854 C   0  0  0  0  0
    6.3591    0.8365    0.5266 C   0  0  0  0  0
    2.5487    4.2834   -2.4908 Cl  0  0  0  0  0
    3.9267    0.4627    5.8240 H   0  0  0  0  0
    4.3553   -0.3752    4.2879 H   0  0  0  0  0
    5.0622    1.2518    4.6751 H   0  0  0  0  0
    2.7360    2.2625    4.5220 H   0  0  0  0  0
    2.0863    0.6158    4.2057 H   0  0  0  0  0
    3.8176    3.2468    0.2144 H   0  0  0  0  0
    3.5768    1.4633    0.2074 H   0  0  0  0  0
    6.2964    2.9476    0.5600 H   0  0  0  0  0
    4.8854    1.4033   -1.6787 H   0  0  0  0  0
    5.6007    2.9999   -1.9188 H   0  0  0  0  0
    8.4619    2.6690   -0.9975 H   0  0  0  0  0
    9.1693    1.3520   -2.0002 H   0  0  0  0  0
    7.4343    3.6755   -3.0517 H   0  0  0  0  0
    9.1943    3.4845   -3.2370 H   0  0  0  0  0
    6.5603    0.6844   -5.1805 H   0  0  0  0  0
    5.8636    1.9776   -4.1926 H   0  0  0  0  0
    5.8628   -0.2401   -2.9906 H   0  0  0  0  0
    7.6429   -0.3241   -3.1963 H   0  0  0  0  0
    7.5920    1.4643   -7.0768 H   0  0  0  0  0
    9.4288    0.7648   -8.6293 H   0  0  0  0  0
   10.6449    1.2877   -7.4291 H   0  0  0  0  0
    7.5020    2.9105   -9.2600 H   0  0  0  0  0
    8.1090    5.3097   -9.9936 H   0  0  0  0  0
   10.2872    6.9470   -9.7438 H   0  0  0  0  0
   12.5997    7.0630   -8.7977 H   0  0  0  0  0
   13.5474    5.1102   -7.5760 H   0  0  0  0  0
   12.1991    3.0303   -7.2952 H   0  0  0  0  0
    7.7528   -0.7546   -6.5188 H   0  0  0  0  0
    8.4037   -2.8759   -7.1905 H   0  0  0  0  0
    9.3248   -4.2406   -6.4837 H   0  0  0  0  0
   10.1835   -2.9817   -7.4461 H   0  0  0  0  0
   11.1418   -2.2599   -3.8517 H   0  0  0  0  0
   11.7888   -2.6545   -5.4912 H   0  0  0  0  0
   10.8943   -3.8992   -4.5481 H   0  0  0  0  0
    7.6002   -2.3276   -4.8684 H   0  0  0  0  0
    8.4901   -3.5971   -4.2029 H   0  0  0  0  0
    8.4912   -1.1989   -1.1696 H   0  0  0  0  0
    8.5167   -2.3385    1.0381 H   0  0  0  0  0
    7.2033   -1.4116    2.9312 H   0  0  0  0  0
    5.8742    0.6372    2.6194 H   0  0  0  0  0
    3.4545    3.4758   -3.1371 H   0  0  0  0  0
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  4  6  1  0  0  0
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  6  7  1  0  0  0
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  7 40  1  0  0  0
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  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL554852

>  <PubChem CID>
45260799

>  <Formula>
C32H41ClN4O4

>  <Molecular Weight>
581.154000

>  <IUPAC Name>
ethyl 2-[(1R)-1'-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)CC1CC2(CCN(CC2)C(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15.Cl

>  <Isomeric SMILES>
CCOC(=O)C[C@H]1CC2(CCN(CC2)C(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)C(C)(C)N)C5=CC=CC=C15.Cl

>  <InChI Std. ID>
InChI=1S/C32H40N4O4.ClH/c1-4-40-28(37)18-21-19-32(25-11-7-5-9-23(21)25)13-15-36(16-14-32)29(38)27(35-30(39)31(2,3)33)17-22-20-34-26-12-8-6-10-24(22)26;/h5-12,20-21,27,34H,4,13-19,33H2,1-3H3,(H,35,39);1H/t21-,27+;/m0./s1

>  <InChI Key>
CTKQQELSAFLPSW-BFSXKHHNSA-N

