
 CHEMBL147319

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.4515    1.7558    2.6299 C   0  0  0  0  0
    1.7264    1.5546    2.0135 O   0  0  0  0  0
    2.3583    2.6646    1.5458 C   0  0  0  0  0
    1.9113    3.8066    1.5644 O   0  0  0  0  0
    3.7410    2.3022    0.9990 C   0  0  0  0  0
    3.6551    1.5261   -0.3240 C   0  0  0  0  0
    3.0622    2.3197   -1.4951 C   0  0  0  0  0
    3.0292    1.4672   -2.7695 C   0  0  0  0  0
    2.4315    2.2383   -3.9454 C   0  0  0  0  0
    2.4019    1.3983   -5.1373 N   0  0  0  0  0
    4.5464    3.5195    0.9035 N   0  0  0  0  0
    5.9178    3.4748    0.8386 C   0  0  0  0  0
    6.5372    2.4097    0.8126 O   0  0  0  0  0
    6.6277    4.8402    0.7790 C   0  0  0  0  0
    6.5991    5.5793    2.1259 C   0  0  0  0  0
    7.3201    4.8717    3.2397 C   0  0  0  0  0
    6.7709    3.9604    4.1223 C   0  0  0  0  0
    7.7597    3.5219    4.9610 N   0  0  0  0  0
    8.9504    4.1396    4.6613 C   0  0  0  0  0
   10.2136    3.9974    5.2477 C   0  0  0  0  0
   11.2602    4.7678    4.7328 C   0  0  0  0  0
   11.0467    5.6489    3.6763 C   0  0  0  0  0
    9.7761    5.7785    3.1009 C   0  0  0  0  0
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    9.9553    5.0281   -0.8121 N   0  0  0  0  0
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   14.8085    4.4955   -2.1252 C   0  0  0  0  0
   14.4632    3.3826   -3.0607 C   0  0  0  0  0
   15.3076    2.7417   -3.9532 C   0  0  0  0  0
   14.7730    1.7560   -4.7842 C   0  0  0  0  0
   13.4097    1.4348   -4.7229 C   0  0  0  0  0
   12.5647    2.0913   -3.8257 C   0  0  0  0  0
   13.1020    3.0621   -2.9907 C   0  0  0  0  0
   11.5971    5.0453   -2.6627 C   0  0  0  0  0
   10.7526    5.8747   -1.6926 C   0  0  0  0  0
   -0.3241    1.3556    1.9717 H   0  0  0  0  0
    0.2355    2.8030    2.8602 H   0  0  0  0  0
    0.4406    1.1903    3.5661 H   0  0  0  0  0
    4.2272    1.6693    1.7527 H   0  0  0  0  0
    3.0531    0.6215   -0.1701 H   0  0  0  0  0
    4.6585    1.1844   -0.6068 H   0  0  0  0  0
    3.6589    3.2207   -1.6789 H   0  0  0  0  0
    2.0449    2.6453   -1.2494 H   0  0  0  0  0
    2.4400    0.5596   -2.5857 H   0  0  0  0  0
    4.0482    1.1437   -3.0180 H   0  0  0  0  0
    3.0212    3.1385   -4.1496 H   0  0  0  0  0
    1.4101    2.5537   -3.7075 H   0  0  0  0  0
    3.3537    1.1470   -5.4033 H   0  0  0  0  0
    2.0222    1.9324   -5.9181 H   0  0  0  0  0
    4.0520    4.4072    0.8894 H   0  0  0  0  0
    6.1097    5.4467    0.0256 H   0  0  0  0  0
    5.5583    5.7444    2.4329 H   0  0  0  0  0
    7.0411    6.5760    2.0002 H   0  0  0  0  0
    5.7649    3.5741    4.2144 H   0  0  0  0  0
    7.6408    2.8390    5.6961 H   0  0  0  0  0
   10.3821    3.3140    6.0741 H   0  0  0  0  0
   12.2534    4.6793    5.1669 H   0  0  0  0  0
   11.8713    6.2436    3.2918 H   0  0  0  0  0
    9.6227    6.4668    2.2752 H   0  0  0  0  0
    8.2239    3.6029    0.2559 H   0  0  0  0  0
   10.0842    3.3986    0.5708 H   0  0  0  0  0
   11.4114    4.5344    0.5795 H   0  0  0  0  0
   12.0155    2.3413   -0.4988 H   0  0  0  0  0
   10.7156    2.5633   -1.6593 H   0  0  0  0  0
   13.8557    3.7761   -0.3411 H   0  0  0  0  0
   13.4388    5.4431   -0.7104 H   0  0  0  0  0
   15.7479    4.3173   -1.5939 H   0  0  0  0  0
   14.8586    5.4451   -2.6670 H   0  0  0  0  0
   16.3603    2.9989   -4.0108 H   0  0  0  0  0
   15.4160    1.2381   -5.4914 H   0  0  0  0  0
   13.0058    0.6727   -5.3847 H   0  0  0  0  0
   11.5077    1.8461   -3.7974 H   0  0  0  0  0
   12.2645    5.7117   -3.2233 H   0  0  0  0  0
   10.9194    4.5988   -3.4039 H   0  0  0  0  0
   11.3855    6.5064   -1.0592 H   0  0  0  0  0
   10.1057    6.5450   -2.2693 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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  5  6  1  0  0  0
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  8 50  1  0  0  0
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  9 10  1  0  0  0
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 17 60  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL147319

>  <PubChem CID>
44363921

>  <Formula>
C32H41N5O4

>  <Molecular Weight>
559.711000

>  <IUPAC Name>
methyl (2R)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carbonylamino)propanoyl]amino]hexanoate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)N3CCC4(CCC5=CC=CC=C54)CC3

>  <Isomeric SMILES>
COC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)N3CCC4(CCC5=CC=CC=C54)CC3

>  <InChI Std. ID>
InChI=1S/C32H41N5O4/c1-41-30(39)27(12-6-7-17-33)35-29(38)28(20-23-21-34-26-11-5-3-9-24(23)26)36-31(40)37-18-15-32(16-19-37)14-13-22-8-2-4-10-25(22)32/h2-5,8-11,21,27-28,34H,6-7,12-20,33H2,1H3,(H,35,38)(H,36,40)/t27-,28-/m1/s1

>  <InChI Key>
HGHAEFXYQVJDKM-VSGBNLITSA-N

