
 CHEMBL474038

 72 73  0  0  0  0  0  0  0  0999 V2000
    4.5887   -1.2894   -0.4426 C   0  0  0  0  0
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    6.0152    4.0440    3.3284 O   0  0  0  0  0
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    5.0786    1.0190    1.6310 H   0  0  0  0  0
    7.4604    2.6928    0.9576 H   0  0  0  0  0
    5.5300    3.9501    0.2746 H   0  0  0  0  0
    4.8421    6.1100    1.4817 H   0  0  0  0  0
    1.8382    4.8129    0.2864 H   0  0  0  0  0
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    4.1997    2.8260   -1.9924 H   0  0  0  0  0
    0.6103    5.7238   -2.3081 H   0  0  0  0  0
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    3.0087    7.2793    2.5895 H   0  0  0  0  0
    1.7721    6.4100    3.4926 H   0  0  0  0  0
    2.9503    2.9596    2.2203 H   0  0  0  0  0
    0.8952    4.3255    4.0345 H   0  0  0  0  0
    2.3740    3.5284    4.6323 H   0  0  0  0  0
    1.1167    2.6089    3.7800 H   0  0  0  0  0
    1.0546    3.0201    1.2168 H   0  0  0  0  0
    7.9870    0.6721    2.2979 H   0  0  0  0  0
    8.4017    3.2652    3.8663 H   0  0  0  0  0
    9.3681    2.7211    2.4839 H   0  0  0  0  0
    9.3556    1.7829    3.9807 H   0  0  0  0  0
    6.2615    1.8492    4.5335 H   0  0  0  0  0
    7.3247    0.4461    4.6364 H   0  0  0  0  0
    5.9004    0.3869    3.6003 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL474038

>  <PubChem CID>
44572035

>  <Formula>
C25H38N4O5

>  <Molecular Weight>
474.602000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C25H38N4O5/c1-13(2)19-23(32)28-20(14(3)4)24(33)29-21(15(5)16(6)30)25(34)26-18(22(31)27-19)12-17-10-8-7-9-11-17/h7-11,13-16,18-21,30H,12H2,1-6H3,(H,26,34)(H,27,31)(H,28,32)(H,29,33)/t15-,16-,18+,19+,20+,21+/m1/s1

>  <InChI Key>
CXMBFUMTPNXCMT-HDHGSYJOSA-N

