
 CHEMBL451169

 88 91  0  0  0  0  0  0  0  0999 V2000
    3.7131    3.1780   -8.1579 C   0  0  0  0  0
    4.7041    3.1474   -7.0039 C   0  0  0  0  0
    6.1799    2.9431   -7.4263 C   0  0  0  0  0
    6.6430    4.0400   -8.3923 C   0  0  0  0  0
    7.0726    2.8200   -6.1679 C   0  0  0  0  0
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    9.1242    1.3109   -6.1280 N   0  0  0  0  0
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    8.9670   -1.1986   -6.2950 C   0  0  0  0  0
   10.4212   -1.2571   -6.7216 C   0  0  0  0  0
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   11.4018    2.5538   -4.1796 N   0  0  0  0  0
   10.3313    2.5726   -3.1610 C   0  0  0  0  0
    9.4553    3.8285   -3.4010 C   0  0  0  0  0
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    8.3462    4.0023   -2.5979 N   0  0  0  0  0
    7.2598    4.8841   -3.0512 C   0  0  0  0  0
    6.5043    4.0002   -4.0711 C   0  0  0  0  0
    5.6647    3.1595   -3.7586 O   0  0  0  0  0
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    5.5016    2.0325    1.7192 C   0  0  0  0  0
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    2.9508    2.4240    0.0510 O   0  0  0  0  0
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    2.6883    3.1969   -7.7692 H   0  0  0  0  0
    3.8188    2.2951   -8.7964 H   0  0  0  0  0
    3.8402    4.0748   -8.7733 H   0  0  0  0  0
    4.4134    2.3342   -6.3281 H   0  0  0  0  0
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    6.2443    1.9916   -7.9699 H   0  0  0  0  0
    6.5957    5.0301   -7.9300 H   0  0  0  0  0
    6.0270    4.0574   -9.2958 H   0  0  0  0  0
    7.6681    3.8652   -8.7321 H   0  0  0  0  0
    6.7022    1.9986   -5.5473 H   0  0  0  0  0
    7.3448    0.1842   -6.2275 H   0  0  0  0  0
    8.2800    0.2681   -7.7140 H   0  0  0  0  0
    8.8967   -1.3873   -5.2185 H   0  0  0  0  0
    8.3988   -1.9895   -6.7977 H   0  0  0  0  0
   10.8496   -2.2318   -6.4644 H   0  0  0  0  0
   10.5060   -1.1405   -7.8089 H   0  0  0  0  0
   11.1951   -0.3620   -4.9413 H   0  0  0  0  0
   12.2357   -0.1821   -6.3332 H   0  0  0  0  0
   10.7735    1.4724   -7.3548 H   0  0  0  0  0
   12.1212    3.2469   -3.9998 H   0  0  0  0  0
   10.8803    2.8014   -2.2358 H   0  0  0  0  0
    8.0420    3.2446   -2.0087 H   0  0  0  0  0
    7.6858    5.7425   -3.5818 H   0  0  0  0  0
    7.8894    4.6267   -5.4698 H   0  0  0  0  0
    5.6286    6.0810   -2.3209 H   0  0  0  0  0
    7.0326    6.0663   -1.2664 H   0  0  0  0  0
    3.6477    4.2984   -1.8180 H   0  0  0  0  0
    4.7188    1.3678    2.0735 H   0  0  0  0  0
    6.9083    1.5015    3.2583 H   0  0  0  0  0
    8.6638    3.0544    2.4768 H   0  0  0  0  0
    8.2863    4.4880    0.4913 H   0  0  0  0  0
    2.0335    2.5497   -1.8049 H   0  0  0  0  0
    1.6896    1.0958   -0.8613 H   0  0  0  0  0
    3.2667    1.2490   -1.6577 H   0  0  0  0  0
   10.3716    0.4317   -3.1519 H   0  0  0  0  0
    8.8250    1.0994   -3.6785 H   0  0  0  0  0
    8.1257    1.4901   -1.4167 H   0  0  0  0  0
    9.7740    1.3742   -0.8001 H   0  0  0  0  0
    9.7752   -1.0613   -1.3435 H   0  0  0  0  0
    8.5375   -0.5858   -0.1854 H   0  0  0  0  0
    8.0155   -1.0017   -3.1646 H   0  0  0  0  0
    6.7972   -0.6137   -1.9411 H   0  0  0  0  0
    8.8990   -2.9425   -0.2929 H   0  0  0  0  0
    7.1675   -3.0787    0.1432 H   0  0  0  0  0
    7.9869   -4.3608   -0.7908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
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  1 46  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL451169

>  <PubChem CID>
44572098

>  <Formula>
C32H45N5O6

>  <Molecular Weight>
595.741000

>  <IUPAC Name>
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(5-oxohexyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCC(=O)C

>  <InChI Std. ID>
InChI=1S/C32H45N5O6/c1-5-20(2)28-32(42)36-17-11-10-16-27(36)31(41)33-24(14-8-6-12-21(3)38)29(39)34-25(30(40)35-28)18-22-19-37(43-4)26-15-9-7-13-23(22)26/h7,9,13,15,19-20,24-25,27-28H,5-6,8,10-12,14,16-18H2,1-4H3,(H,33,41)(H,34,39)(H,35,40)/t20-,24-,25-,27+,28-/m0/s1

>  <InChI Key>
SLNRKQPBCJPWHD-DVORCMKRSA-N

