
 CHEMBL138067

 83 86  0  0  0  0  0  0  0  0999 V2000
    1.5052    2.6351   -1.5651 C   0  0  0  0  0
    2.6798    2.9068   -0.6209 C   0  0  0  0  0
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    1.4025    3.8492    0.8600 H   0  0  0  0  0
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    4.7395    1.8333    1.1775 H   0  0  0  0  0
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   11.2840    5.5277    2.5297 H   0  0  0  0  0
   11.4350    4.9545    0.8635 H   0  0  0  0  0
   10.1447    3.5671    3.2360 H   0  0  0  0  0
    8.5117    5.1207    2.2390 H   0  0  0  0  0
    7.7550    4.5321   -0.5638 H   0  0  0  0  0
    6.0392    3.3183   -1.0472 H   0  0  0  0  0
    6.0635    6.2805   -0.3807 H   0  0  0  0  0
    7.0360    6.7900    2.4783 H   0  0  0  0  0
    5.4388    6.1896    1.9931 H   0  0  0  0  0
    5.9364    7.8212    1.5554 H   0  0  0  0  0
    8.7803    7.3311    0.5775 H   0  0  0  0  0
    7.5440    8.2379   -0.3033 H   0  0  0  0  0
    8.3809    6.8953   -1.0945 H   0  0  0  0  0
    7.3472    2.0240    4.5358 H   0  0  0  0  0
    7.4336   -3.3151    0.1235 H   0  0  0  0  0
    5.9230   -2.6522   -0.4710 H   0  0  0  0  0
    7.6087   -3.8843    2.8683 H   0  0  0  0  0
    5.8234   -4.1980    4.5887 H   0  0  0  0  0
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    1.1088   -2.7989    3.7157 H   0  0  0  0  0
    1.3479   -1.9063    1.4248 H   0  0  0  0  0
    3.5549   -1.9103    0.2928 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL138067

>  <PubChem CID>
44357175

>  <Formula>
C30H40N6O7

>  <Molecular Weight>
596.685000

>  <IUPAC Name>
(3R,6S,9R,12S,15R)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-3-carboxylic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)C(=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)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C(C)C)C(=O)O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C30H40N6O7/c1-15(2)12-20-25(37)32-21(13-17-14-31-19-9-6-5-8-18(17)19)26(38)35-24(30(42)43)29(41)36-11-7-10-22(36)27(39)34-23(16(3)4)28(40)33-20/h5-6,8-9,14-16,20-24,31H,7,10-13H2,1-4H3,(H,32,37)(H,33,40)(H,34,39)(H,35,38)(H,42,43)/t20-,21+,22-,23+,24-/m1/s1

>  <InChI Key>
BJBFASHBXRYVQT-QWQGWLCTSA-N

