
 CHEMBL341560

 79 83  0  0  0  0  0  0  0  0999 V2000
    1.1913   -0.4622    0.8811 C   0  0  0  0  0
    2.6421   -0.1571    0.4554 C   0  0  0  0  0
    3.5856   -1.0673    1.3006 C   0  0  0  0  0
    5.0533   -0.9034    0.9953 C   0  0  0  0  0
    5.7671   -1.6098    0.0461 C   0  0  0  0  0
    7.0601   -1.1669    0.0530 N   0  0  0  0  0
    7.2184   -0.1828    0.9985 C   0  0  0  0  0
    8.3554    0.5565    1.3463 C   0  0  0  0  0
    8.2279    1.5034    2.3665 C   0  0  0  0  0
    7.0135    1.6912    3.0191 C   0  0  0  0  0
    5.8907    0.9363    2.6629 C   0  0  0  0  0
    5.9833   -0.0120    1.6247 C   0  0  0  0  0
    2.7474   -0.5603   -1.0554 C   0  0  0  0  0
    2.9391   -1.7412   -1.3788 O   0  0  0  0  0
    2.4474    0.2586   -2.1059 N   0  0  0  0  0
    1.9901    1.6591   -2.3110 C   0  0  0  0  0
    0.6785    1.9251   -1.5790 C   0  0  0  0  0
   -0.2290    2.8802   -2.3026 C   0  0  0  0  0
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   -1.1144    2.1776   -3.0627 O   0  0  0  0  0
   -2.2139    2.9388   -3.5638 C   0  0  0  0  0
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    2.9273    3.7406   -4.1770 O   0  0  0  0  0
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    3.3536    3.2112    1.6515 O   0  0  0  0  0
    1.8877    1.7024    2.5483 O   0  0  0  0  0
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    0.2086    2.2621    4.2144 C   0  0  0  0  0
    0.3696    0.9264    4.9660 C   0  0  0  0  0
    1.4513    1.0575    6.0505 C   0  0  0  0  0
    1.0444    2.1606    7.0434 C   0  0  0  0  0
    0.8830    3.5015    6.3066 C   0  0  0  0  0
   -0.1993    3.3534    5.2212 C   0  0  0  0  0
    2.2225    3.8737    5.6471 C   0  0  0  0  0
    2.6373    2.7826    4.6442 C   0  0  0  0  0
    2.7829    1.4405    5.3857 C   0  0  0  0  0
    0.4903    0.3147    0.5732 H   0  0  0  0  0
    1.0992   -0.5586    1.9680 H   0  0  0  0  0
    0.8415   -1.4093    0.4537 H   0  0  0  0  0
    3.3148   -2.1231    1.1621 H   0  0  0  0  0
    3.4350   -0.8571    2.3682 H   0  0  0  0  0
    5.4560   -2.3875   -0.6411 H   0  0  0  0  0
    7.7971   -1.5113   -0.5464 H   0  0  0  0  0
    9.3057    0.4067    0.8445 H   0  0  0  0  0
    9.0907    2.0990    2.6565 H   0  0  0  0  0
    6.9320    2.4321    3.8108 H   0  0  0  0  0
    4.9548    1.0930    3.1863 H   0  0  0  0  0
    2.5444   -0.2702   -2.9680 H   0  0  0  0  0
    1.7808    1.6879   -3.3877 H   0  0  0  0  0
    0.8306    2.3198   -0.5698 H   0  0  0  0  0
    0.1147    0.9921   -1.4562 H   0  0  0  0  0
   -1.8863    3.8730   -4.0308 H   0  0  0  0  0
   -2.9165    3.1332   -2.7437 H   0  0  0  0  0
   -2.7270    2.3334   -4.3174 H   0  0  0  0  0
    4.0785    2.1987   -1.9924 H   0  0  0  0  0
    2.9195    3.1345   -1.0224 H   0  0  0  0  0
    3.6661    6.9218   -2.6268 H   0  0  0  0  0
    3.6358    6.0054   -4.1511 H   0  0  0  0  0
    5.1437    6.1266   -3.2013 H   0  0  0  0  0
    3.8788    1.5086    0.1412 H   0  0  0  0  0
    1.3950    3.6480    3.0674 H   0  0  0  0  0
   -0.5652    2.1451    3.4467 H   0  0  0  0  0
    0.6349    0.1241    4.2681 H   0  0  0  0  0
   -0.5851    0.6407    5.4249 H   0  0  0  0  0
    1.5625    0.1053    6.5810 H   0  0  0  0  0
    0.1039    1.8903    7.5388 H   0  0  0  0  0
    1.8033    2.2548    7.8297 H   0  0  0  0  0
    0.5909    4.2825    7.0171 H   0  0  0  0  0
   -0.3415    4.3090    4.7017 H   0  0  0  0  0
   -1.1603    3.0969    5.6836 H   0  0  0  0  0
    2.1330    4.8392    5.1342 H   0  0  0  0  0
    2.9983    3.9918    6.4135 H   0  0  0  0  0
    3.6037    3.0421    4.2000 H   0  0  0  0  0
    3.5708    1.5193    6.1449 H   0  0  0  0  0
    3.0922    0.6509    4.6910 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 27  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
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  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
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 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
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 16 53  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 25 26  1  0  0  0
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 31 32  1  0  0  0
 31 65  1  0  0  0
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 32 33  1  0  0  0
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 36 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL341560

>  <PubChem CID>
10530757

>  <Formula>
C30H39N3O7

>  <Molecular Weight>
553.656000

>  <IUPAC Name>
dimethyl 3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]pentanedioate

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NC(CC(=O)OC)CC(=O)OC)NC(=O)OC3C4CC5CC(C4)CC3C5

>  <Isomeric SMILES>
C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC(CC(=O)OC)CC(=O)OC)NC(=O)OC3C4CC5CC(C4)CC3C5

>  <InChI Std. ID>
InChI=1S/C30H39N3O7/c1-30(15-21-16-31-24-7-5-4-6-23(21)24,28(36)32-22(13-25(34)38-2)14-26(35)39-3)33-29(37)40-27-19-9-17-8-18(11-19)12-20(27)10-17/h4-7,16-20,22,27,31H,8-15H2,1-3H3,(H,32,36)(H,33,37)/t17?,18?,19?,20?,27?,30-/m1/s1

>  <InChI Key>
CLOPZLJEKHXXMC-ZLGWQISGSA-N

