
 CHEMBL307324

 89 92  0  0  0  0  0  0  0  0999 V2000
    1.5711    2.3933   -2.7640 C   0  0  0  0  0
    2.5860    2.7417   -1.6699 C   0  0  0  0  0
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   10.8493    2.5900    1.2256 N   0  0  0  0  0
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    4.1860    1.8333   -2.8219 H   0  0  0  0  0
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   12.6892    2.1972    0.2104 H   0  0  0  0  0
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   13.2878    3.4068    2.2105 H   0  0  0  0  0
   13.4233    4.6536    0.9529 H   0  0  0  0  0
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   10.4541    3.1915    3.2067 H   0  0  0  0  0
    9.2806    3.6961   -0.0104 H   0  0  0  0  0
    7.7565    5.0411   -1.0149 H   0  0  0  0  0
    4.9071    3.9568   -2.8329 H   0  0  0  0  0
    6.6009    3.3912   -2.7902 H   0  0  0  0  0
    6.1558    5.0109   -2.2219 H   0  0  0  0  0
    6.7359    6.0467    1.6990 H   0  0  0  0  0
    8.3964    7.4954   -0.4398 H   0  0  0  0  0
    8.9860    7.0166    1.1587 H   0  0  0  0  0
    7.7207    8.2324    1.0227 H   0  0  0  0  0
    5.9504    6.9775   -1.0966 H   0  0  0  0  0
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    4.9304    6.0239    0.0040 H   0  0  0  0  0
    7.9628    0.4593    3.5208 H   0  0  0  0  0
    8.3735    2.1004    3.0425 H   0  0  0  0  0
   10.0980    1.6793    6.0234 H   0  0  0  0  0
    5.6503   -2.7203    0.8626 H   0  0  0  0  0
    6.8631   -3.4499   -0.1680 H   0  0  0  0  0
    3.1128   -2.3357   -0.1858 H   0  0  0  0  0
    2.0362   -3.2754   -2.2404 H   0  0  0  0  0
    2.7419   -4.6089   -4.6023 H   0  0  0  0  0
    4.7338   -5.4663   -5.8210 H   0  0  0  0  0
    7.0008   -5.1701   -4.8858 H   0  0  0  0  0
    7.3311   -4.0281   -2.7129 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL307324

>  <PubChem CID>
44308287

>  <Formula>
C32H44N6O7

>  <Molecular Weight>
624.739000

>  <IUPAC Name>
2-[(3S,6R,9S,12S,15S)-6-(1H-indol-3-ylmethyl)-10-methyl-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>
2.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1C)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)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1C)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C32H44N6O7/c1-17(2)13-25-30(43)34-22(14-19-16-33-21-10-7-6-9-20(19)21)28(41)35-23(15-26(39)40)31(44)38-12-8-11-24(38)29(42)36-27(18(3)4)32(45)37(25)5/h6-7,9-10,16-18,22-25,27,33H,8,11-15H2,1-5H3,(H,34,43)(H,35,41)(H,36,42)(H,39,40)/t22-,23+,24+,25+,27+/m1/s1

>  <InChI Key>
DAFCCKSWJXSKCS-HOIWYFOJSA-N

