
 CHEMBL475845

 80 81  0  0  0  0  0  0  0  0999 V2000
    8.0687    0.6177   -8.0143 C   0  0  0  0  0
    8.1566    0.7818   -6.5031 C   0  0  0  0  0
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    8.1607    9.9214   -0.2988 H   0  0  0  0  0
   10.6105    9.8572   -0.6759 H   0  0  0  0  0
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    7.4586    0.9545    2.2222 H   0  0  0  0  0
    7.2120    1.2540    5.6269 H   0  0  0  0  0
    8.3971    5.6775    0.9270 H   0  0  0  0  0
    9.3046    6.0019    2.4203 H   0  0  0  0  0
    7.6651    5.3321    2.5211 H   0  0  0  0  0
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    5.3466   -2.2610   -2.0501 H   0  0  0  0  0
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    8.6118   -3.1969    2.3086 H   0  0  0  0  0
    7.8797   -1.6125    2.0105 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL475845

>  <PubChem CID>
24886452

>  <Formula>
C27H40N4O8S

>  <Molecular Weight>
580.697000

>  <IUPAC Name>
(2S)-2-[(2S,5S,8S,11S)-5-benzyl-8,11-bis[(2S)-butan-2-yl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]-3-oxobutane-1-sulfonic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)C(CS(=O)(=O)O)C(=O)C)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](CS(=O)(=O)O)C(=O)C)[C@@H](C)CC

>  <InChI Std. ID>
InChI=1S/C27H40N4O8S/c1-6-15(3)21-25(34)30-22(16(4)7-2)26(35)31-23(19(17(5)32)14-40(37,38)39)27(36)28-20(24(33)29-21)13-18-11-9-8-10-12-18/h8-12,15-16,19-23H,6-7,13-14H2,1-5H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)(H,37,38,39)/t15-,16-,19+,20-,21-,22-,23-/m0/s1

>  <InChI Key>
YWMWRRNNRCIAAJ-WGPXQLEISA-N

