
 CHEMBL515145

 78 79  0  0  0  0  0  0  0  0999 V2000
    3.2538    1.1886   -5.8751 C   0  0  0  0  0
    3.9376    1.4900   -4.5513 C   0  0  0  0  0
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    4.7740    5.7392   -1.2019 H   0  0  0  0  0
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    5.7413   10.2042   -0.3332 H   0  0  0  0  0
    8.0818   10.5523   -1.0793 H   0  0  0  0  0
    9.3034    8.7140   -2.2095 H   0  0  0  0  0
    8.2193    6.5540   -2.6004 H   0  0  0  0  0
    6.9361    1.7955    2.7554 H   0  0  0  0  0
    6.9615    4.8070    2.2463 H   0  0  0  0  0
    8.0719    3.8839    3.2653 H   0  0  0  0  0
    6.3680    3.9906    3.6972 H   0  0  0  0  0
    5.2256    1.6683    0.8599 H   0  0  0  0  0
    4.2421    3.1347    3.3586 H   0  0  0  0  0
    4.6093    1.3841    3.3094 H   0  0  0  0  0
    3.3250    2.0847    2.3026 H   0  0  0  0  0
    4.1795    3.4426    0.2908 H   0  0  0  0  0
    6.6979   -3.2515   -0.2601 H   0  0  0  0  0
    8.6080   -2.7452    2.0694 H   0  0  0  0  0
    9.1198   -3.2934    0.4634 H   0  0  0  0  0
    8.0435   -4.2924    1.4312 H   0  0  0  0  0
    5.0442   -1.9301    1.0098 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL515145

>  <PubChem CID>
25154747

>  <Formula>
C27H42N4O5

>  <Molecular Weight>
502.656000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

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

>  <InChI Std. ID>
InChI=1S/C27H42N4O5/c1-7-15(3)21-25(34)30-22(16(4)8-2)26(35)31-23(17(5)18(6)32)27(36)28-20(24(33)29-21)14-19-12-10-9-11-13-19/h9-13,15-18,20-23,32H,7-8,14H2,1-6H3,(H,28,36)(H,29,33)(H,30,34)(H,31,35)/t15-,16-,17+,18+,20-,21-,22-,23-/m0/s1

>  <InChI Key>
PCZVRCIZMAPKOI-HMHHHFJXSA-N

