
 CHEMBL514318

 77 78  0  0  0  0  0  0  0  0999 V2000
    4.4283   -1.7236   -4.0418 C   0  0  0  0  0
    3.5880   -0.4682   -3.8540 C   0  0  0  0  0
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    7.2793    0.1030   -2.8969 O   0  0  0  0  0
    6.1705   -0.6932   -1.0606 N   0  0  0  0  0
    7.3721   -1.3175   -0.4571 C   0  0  0  0  0
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    8.4743   -0.5983    1.6414 O   0  0  0  0  0
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    8.0737    3.2547   -0.3597 C   0  0  0  0  0
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    7.0965    4.2034   -0.2150 N   0  0  0  0  0
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    3.9317    2.9671   -4.1535 H   0  0  0  0  0
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    8.1262   -1.4295   -1.2464 H   0  0  0  0  0
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    6.9052    4.6943   -2.2609 H   0  0  0  0  0
    6.7127    2.4443   -2.7066 H   0  0  0  0  0
    4.8338    5.7325   -0.2161 H   0  0  0  0  0
    4.8040    6.0847   -1.9282 H   0  0  0  0  0
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    8.5030   10.2871   -0.2879 H   0  0  0  0  0
    8.5326    9.1493   -2.4907 H   0  0  0  0  0
    7.1622    7.1373   -2.8713 H   0  0  0  0  0
    7.8893    1.5525    2.7779 H   0  0  0  0  0
    7.7509    4.5711    2.4053 H   0  0  0  0  0
    9.1486    3.6382    2.9534 H   0  0  0  0  0
    7.6796    3.6607    3.9158 H   0  0  0  0  0
    5.7741    1.2550    1.6781 H   0  0  0  0  0
    5.5792    2.9561    1.3621 H   0  0  0  0  0
    5.6887    1.7445    4.1489 H   0  0  0  0  0
    4.2317    2.2227    3.2601 H   0  0  0  0  0
    5.3882    3.4553    3.7583 H   0  0  0  0  0
    6.5346   -3.2711   -0.6961 H   0  0  0  0  0
    8.8363   -3.1237    1.3060 H   0  0  0  0  0
    9.0335   -3.4402   -0.4274 H   0  0  0  0  0
    8.1182   -4.5620    0.5701 H   0  0  0  0  0
    5.1680   -2.1479    1.0343 H   0  0  0  0  0
    6.5251   -2.1401    2.1516 H   0  0  0  0  0
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    6.5191   -4.6012    2.2513 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL514318

>  <PubChem CID>
44572036

>  <Formula>
C27H42N4O4

>  <Molecular Weight>
486.657000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

>  <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)CC2=CC=CC=C2)[C@@H](C)CC)[C@@H](C)CC

>  <InChI Std. ID>
InChI=1S/C27H42N4O4/c1-7-16(4)21-25(33)28-20(15-19-13-11-10-12-14-19)24(32)29-22(17(5)8-2)26(34)31-23(18(6)9-3)27(35)30-21/h10-14,16-18,20-23H,7-9,15H2,1-6H3,(H,28,33)(H,29,32)(H,30,35)(H,31,34)/t16-,17-,18-,20-,21-,22-,23-/m0/s1

>  <InChI Key>
ZRUGSOVQAHAWHC-GSLJADNHSA-N

