
 CHEMBL474037

 75 76  0  0  0  0  0  0  0  0999 V2000
    4.0030   -0.7006   -5.6881 C   0  0  0  0  0
    4.0513   -0.4605   -4.1853 C   0  0  0  0  0
    4.5352    0.9526   -3.7838 C   0  0  0  0  0
    3.6273    2.0374   -4.3818 C   0  0  0  0  0
    4.5816    1.0735   -2.2420 C   0  0  0  0  0
    5.6271    0.1237   -1.6088 C   0  0  0  0  0
    6.7179   -0.1195   -2.1244 O   0  0  0  0  0
    5.3239   -0.2543   -0.3105 N   0  0  0  0  0
    6.3694   -0.8174    0.5552 C   0  0  0  0  0
    7.1304    0.4323    1.0532 C   0  0  0  0  0
    6.7345    1.1264    1.9903 O   0  0  0  0  0
    8.1558    0.8292    0.2202 N   0  0  0  0  0
    8.7734    2.1554    0.2865 C   0  0  0  0  0
    7.7637    3.1408   -0.3408 C   0  0  0  0  0
    7.7813    3.4155   -1.5414 O   0  0  0  0  0
    6.7171    3.5267    0.4743 N   0  0  0  0  0
    5.5033    4.1116   -0.1070 C   0  0  0  0  0
    4.6769    2.8847   -0.5564 C   0  0  0  0  0
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    5.0111    2.4097   -1.8135 N   0  0  0  0  0
    4.7507    4.9739    0.9255 C   0  0  0  0  0
    5.6362    6.1135    1.4446 C   0  0  0  0  0
    3.4750    5.5708    0.3194 C   0  0  0  0  0
    9.3049    2.6035    1.6586 C   0  0  0  0  0
   10.3002    1.6425    2.2726 C   0  0  0  0  0
    9.9845    0.9598    3.4563 C   0  0  0  0  0
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   12.4561    0.5256    2.2454 C   0  0  0  0  0
   11.5482    1.4197    1.6753 C   0  0  0  0  0
    5.7800   -1.6225    1.7360 C   0  0  0  0  0
    4.9120   -2.7737    1.2041 C   0  0  0  0  0
    6.9231   -2.1279    2.6517 C   0  0  0  0  0
    6.4427   -2.9296    3.8554 C   0  0  0  0  0
    7.8181   -2.9354    1.8902 O   0  0  0  0  0
    3.7946   -1.7564   -5.8909 H   0  0  0  0  0
    4.9569   -0.4463   -6.1600 H   0  0  0  0  0
    3.2096   -0.1164   -6.1631 H   0  0  0  0  0
    4.7203   -1.2131   -3.7516 H   0  0  0  0  0
    3.0556   -0.6479   -3.7645 H   0  0  0  0  0
    5.5445    1.1022   -4.1897 H   0  0  0  0  0
    2.5951    1.9243   -4.0334 H   0  0  0  0  0
    3.6251    1.9988   -5.4753 H   0  0  0  0  0
    3.9694    3.0409   -4.1083 H   0  0  0  0  0
    3.5923    0.8575   -1.8201 H   0  0  0  0  0
    4.6139    0.3165    0.1535 H   0  0  0  0  0
    7.0362   -1.4432   -0.0495 H   0  0  0  0  0
    8.1617    0.3850   -0.6996 H   0  0  0  0  0
    9.6216    2.1118   -0.4093 H   0  0  0  0  0
    6.5674    2.9388    1.2981 H   0  0  0  0  0
    5.7659    4.7145   -0.9847 H   0  0  0  0  0
    5.9006    2.7437   -2.1892 H   0  0  0  0  0
    4.4616    4.3545    1.7850 H   0  0  0  0  0
    5.9839    6.7497    0.6236 H   0  0  0  0  0
    6.5145    5.7271    1.9709 H   0  0  0  0  0
    5.0842    6.7442    2.1500 H   0  0  0  0  0
    3.7048    6.1961   -0.5502 H   0  0  0  0  0
    2.9516    6.1932    1.0532 H   0  0  0  0  0
    2.7787    4.7894   -0.0005 H   0  0  0  0  0
    8.4917    2.7836    2.3702 H   0  0  0  0  0
    9.7957    3.5807    1.5517 H   0  0  0  0  0
    9.0218    1.1164    3.9397 H   0  0  0  0  0
   10.6428   -0.4490    4.9481 H   0  0  0  0  0
   12.8409   -0.8404    3.8651 H   0  0  0  0  0
   13.4199    0.3562    1.7722 H   0  0  0  0  0
   11.8249    1.9397    0.7610 H   0  0  0  0  0
    5.1289   -0.9693    2.3328 H   0  0  0  0  0
    5.4979   -3.4719    0.5974 H   0  0  0  0  0
    4.0914   -2.3966    0.5847 H   0  0  0  0  0
    4.4505   -3.3350    2.0223 H   0  0  0  0  0
    7.4965   -1.2735    3.0266 H   0  0  0  0  0
    6.0376   -3.9024    3.5593 H   0  0  0  0  0
    5.6879   -2.3808    4.4258 H   0  0  0  0  0
    7.2867   -3.1454    4.5207 H   0  0  0  0  0
    8.5685   -3.1674    2.4655 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  2 40  1  0  0  0
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  3 41  1  0  0  0
  4 42  1  0  0  0
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  4 44  1  0  0  0
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  9 31  1  0  0  0
  9 47  1  0  0  0
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 16 17  1  0  0  0
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 25 26  2  0  0  0
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 33 35  1  0  0  0
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 34 74  1  0  0  0
 35 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL474037

>  <PubChem CID>
44572034

>  <Formula>
C26H40N4O5

>  <Molecular Weight>
488.629000

>  <IUPAC Name>
(3S,6S,9S,12S)-3-benzyl-9-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-12-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC2=CC=CC=C2)C(C)C(C)O

>  <Isomeric SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC2=CC=CC=C2)[C@H](C)[C@@H](C)O

>  <InChI Std. ID>
InChI=1S/C26H40N4O5/c1-7-15(4)21-25(34)30-22(16(5)17(6)31)26(35)27-19(13-18-11-9-8-10-12-18)23(32)28-20(14(2)3)24(33)29-21/h8-12,14-17,19-22,31H,7,13H2,1-6H3,(H,27,35)(H,28,32)(H,29,33)(H,30,34)/t15-,16+,17+,19-,20-,21-,22-/m0/s1

>  <InChI Key>
ZWHILRBVKJAMNY-FELOTHHLSA-N

