
 CHEMBL343959

 79 81  0  0  0  0  0  0  0  0999 V2000
    0.6924    2.2918   -0.6292 C   0  0  0  0  0
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    9.7059   -1.4388    2.6983 H   0  0  0  0  0
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    5.2993    2.7919   -1.3653 H   0  0  0  0  0
    5.9202    5.2486   -1.2188 H   0  0  0  0  0
    7.2121    6.3596    1.3258 H   0  0  0  0  0
    5.5650    5.7121    1.1957 H   0  0  0  0  0
    6.0192    7.1668    0.3045 H   0  0  0  0  0
    8.7938    6.2086   -0.7583 H   0  0  0  0  0
    7.5423    7.0431   -1.6906 H   0  0  0  0  0
    8.1657    5.4860   -2.2502 H   0  0  0  0  0
    7.6859   -0.4649    3.5708 H   0  0  0  0  0
    8.2453    1.1664    3.3170 H   0  0  0  0  0
    9.0126   -0.2667    6.6343 H   0  0  0  0  0
    7.4329   -3.3304   -1.3254 H   0  0  0  0  0
    6.0479   -2.4768   -1.9867 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL343959

>  <PubChem CID>
44357378

>  <Formula>
C26H39N7O7

>  <Molecular Weight>
561.640000

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

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)CC3=CN=CN3

>  <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)CC(=O)O)CC3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C26H39N7O7/c1-13(2)8-16-22(36)29-17(9-15-11-27-12-28-15)23(37)31-18(10-20(34)35)26(40)33-7-5-6-19(33)24(38)32-21(14(3)4)25(39)30-16/h11-14,16-19,21H,5-10H2,1-4H3,(H,27,28)(H,29,36)(H,30,39)(H,31,37)(H,32,38)(H,34,35)/t16-,17+,18+,19-,21+/m1/s1

>  <InChI Key>
DYIGIBWBWGRQGK-CWVBCOCOSA-N

