
 CHEMBL2370830

 89 92  0  0  0  0  0  0  0  0999 V2000
    0.2000    1.7560   -0.4357 C   0  0  0  0  0
    1.7082    1.9686   -0.5915 C   0  0  0  0  0
    2.1157    1.7613   -2.0493 C   0  0  0  0  0
    2.4722    1.0327    0.3677 C   0  0  0  0  0
    3.9989    1.2383    0.4056 C   0  0  0  0  0
    4.3258    2.7014    0.7826 C   0  0  0  0  0
    4.5655    3.5715   -0.0478 O   0  0  0  0  0
    4.1831    2.9712    2.1292 N   0  0  0  0  0
    4.2004    4.3396    2.6777 C   0  0  0  0  0
    3.7006    4.1525    4.1270 C   0  0  0  0  0
    2.5851    4.4923    4.5085 O   0  0  0  0  0
    4.5538    3.3896    4.9017 N   0  0  0  0  0
    4.0732    2.5870    6.0400 C   0  0  0  0  0
    3.6671    1.1997    5.4299 C   0  0  0  0  0
    3.5464    1.0940    4.1980 O   0  0  0  0  0
    3.4423    0.0985    6.2489 N   0  0  0  0  0
    2.9005    0.2549    7.5977 C   0  0  0  0  0
    3.5191   -0.7720    8.5377 C   0  0  0  0  0
    3.4744   -2.1902    7.9628 C   0  0  0  0  0
    2.6610   -2.2632    6.6718 C   0  0  0  0  0
    3.1552   -1.2351    5.6237 C   0  0  0  0  0
    4.3080   -1.8828    4.7774 C   0  0  0  0  0
    4.7331   -3.0197    4.9705 O   0  0  0  0  0
    4.7005   -1.1351    3.6935 N   0  0  0  0  0
    5.4053   -1.6783    2.5236 C   0  0  0  0  0
    4.7467   -0.9928    1.2951 C   0  0  0  0  0
    4.4556   -1.5950    0.2668 O   0  0  0  0  0
    4.6036    0.3751    1.4300 N   0  0  0  0  0
    6.9235   -1.3914    2.5663 C   0  0  0  0  0
    7.5936   -2.0066    3.7984 C   0  0  0  0  0
    7.6206   -1.9226    1.3067 C   0  0  0  0  0
    5.1635    2.5795    7.1122 C   0  0  0  0  0
    6.4716    2.0598    6.5956 C   0  0  0  0  0
    6.6689    1.5090    5.5281 O   0  0  0  0  0
    7.4797    2.2966    7.4559 O   0  0  0  0  0
    5.5956    4.9775    2.5846 C   0  0  0  0  0
    5.7077    6.3147    3.2466 C   0  0  0  0  0
    6.4779    6.6167    4.3535 C   0  0  0  0  0
    6.3228    7.9475    4.6344 N   0  0  0  0  0
    5.4630    8.5273    3.7323 C   0  0  0  0  0
    5.0164    9.8506    3.6357 C   0  0  0  0  0
    4.1322   10.1616    2.5988 C   0  0  0  0  0
    3.7203    9.1887    1.6918 C   0  0  0  0  0
    4.1829    7.8724    1.7985 C   0  0  0  0  0
    5.0657    7.5289    2.8429 C   0  0  0  0  0
   -0.1169    1.9675    0.5913 H   0  0  0  0  0
   -0.0846    0.7258   -0.6740 H   0  0  0  0  0
   -0.3581    2.4255   -1.0989 H   0  0  0  0  0
    1.9132    3.0115   -0.3224 H   0  0  0  0  0
    1.5456    2.4264   -2.7072 H   0  0  0  0  0
    1.9317    0.7305   -2.3697 H   0  0  0  0  0
    3.1755    1.9834   -2.2044 H   0  0  0  0  0
    2.2527   -0.0098    0.1031 H   0  0  0  0  0
    2.0681    1.1707    1.3804 H   0  0  0  0  0
    4.4707    0.9969   -0.5519 H   0  0  0  0  0
    3.6815    2.2695    2.6794 H   0  0  0  0  0
    3.4594    4.9312    2.1294 H   0  0  0  0  0
    5.3075    2.9460    4.3821 H   0  0  0  0  0
    3.1587    3.0440    6.4345 H   0  0  0  0  0
    1.8132    0.1183    7.5318 H   0  0  0  0  0
    3.0231    1.2639    7.9887 H   0  0  0  0  0
    4.5646   -0.5066    8.7380 H   0  0  0  0  0
    3.0003   -0.7430    9.5026 H   0  0  0  0  0
    3.0549   -2.8778    8.7063 H   0  0  0  0  0
    4.4986   -2.5339    7.7717 H   0  0  0  0  0
    2.6787   -3.2858    6.2771 H   0  0  0  0  0
    1.6082   -2.0597    6.9076 H   0  0  0  0  0
    2.3295   -1.0793    4.9148 H   0  0  0  0  0
    4.1671   -0.2787    3.5519 H   0  0  0  0  0
    5.2054   -2.7546    2.4620 H   0  0  0  0  0
    5.1063    0.8258    2.1871 H   0  0  0  0  0
    7.0908   -0.3072    2.6076 H   0  0  0  0  0
    7.4298   -3.0886    3.8406 H   0  0  0  0  0
    7.2121   -1.5623    4.7226 H   0  0  0  0  0
    8.6748   -1.8308    3.7798 H   0  0  0  0  0
    7.4547   -2.9987    1.1861 H   0  0  0  0  0
    8.7012   -1.7509    1.3571 H   0  0  0  0  0
    7.2573   -1.4189    0.4053 H   0  0  0  0  0
    4.9015    1.9919    7.9908 H   0  0  0  0  0
    5.3270    3.6152    7.4382 H   0  0  0  0  0
    8.2839    1.9505    7.0142 H   0  0  0  0  0
    5.8820    5.0954    1.5321 H   0  0  0  0  0
    6.3504    4.3025    3.0101 H   0  0  0  0  0
    7.1298    6.0017    4.9592 H   0  0  0  0  0
    6.7767    8.4426    5.3892 H   0  0  0  0  0
    5.3397   10.6124    4.3370 H   0  0  0  0  0
    3.7627   11.1793    2.4978 H   0  0  0  0  0
    3.0337    9.4508    0.8907 H   0  0  0  0  0
    3.8596    7.1270    1.0774 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5 28  1  0  0  0
  5  6  1  0  0  0
  5 55  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 57  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 58  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 59  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
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 17 61  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 64  1  0  0  0
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 20 21  1  0  0  0
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 20 67  1  0  0  0
 21 22  1  0  0  0
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 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
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 32 33  1  0  0  0
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 33 35  1  0  0  0
 33 34  2  0  0  0
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 38 39  1  0  0  0
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 39 40  1  0  0  0
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 40 41  2  0  0  0
 41 42  1  0  0  0
 41 86  1  0  0  0
 42 43  2  0  0  0
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 43 44  1  0  0  0
 43 88  1  0  0  0
 44 45  2  0  0  0
 44 89  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2370830

>  <PubChem CID>
73353088

>  <Formula>
C32H44N6O7

>  <Molecular Weight>
624.739000

>  <IUPAC Name>
2-[(3S,6S,9R,12S,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.4.0]nonadecan-3-yl]acetic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCCC[C@H]2C(=O)N[C@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C32H44N6O7/c1-17(2)13-22-28(41)34-23(14-19-16-33-21-10-6-5-9-20(19)21)29(42)36-24(15-26(39)40)32(45)38-12-8-7-11-25(38)30(43)37-27(18(3)4)31(44)35-22/h5-6,9-10,16-18,22-25,27,33H,7-8,11-15H2,1-4H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/t22-,23+,24+,25+,27+/m1/s1

>  <InChI Key>
COTPNFPJQWKMIM-HOIWYFOJSA-N

