
 CHEMBL214702

 79 81  0  0  0  0  0  0  0  0999 V2000
    3.6753    1.0613   -3.8855 C   0  0  0  0  0
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    6.7772    1.1190    2.0267 H   0  0  0  0  0
    7.5152   -2.3169    1.4531 H   0  0  0  0  0
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    6.9597   -0.7279   -2.4322 H   0  0  0  0  0
   10.1902   -0.9469    1.9782 H   0  0  0  0  0
    9.9736   -3.2360   -0.0397 H   0  0  0  0  0
    9.4577   -3.2629    1.6525 H   0  0  0  0  0
   11.1608   -3.0838    1.2523 H   0  0  0  0  0
   11.0610   -0.9553   -0.9521 H   0  0  0  0  0
   12.0945   -0.9101    0.4760 H   0  0  0  0  0
   11.0377    0.4611    0.1155 H   0  0  0  0  0
    6.3289    2.1338    4.3085 H   0  0  0  0  0
    6.8176    0.6192    5.0540 H   0  0  0  0  0
    4.5361    1.1298    2.0246 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL214702

>  <PubChem CID>
11995044

>  <Formula>
C30H40N4O5

>  <Molecular Weight>
536.673000

>  <IUPAC Name>
(2E,7S,10R,13S)-13-[(4-hydroxyphenyl)methyl]-10-propan-2-yl-7-propyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),2,18,20-tetraene-6,9,12-trione

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1C(=O)NCC=CC2=CC=CC=C2OCCNC(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <Isomeric SMILES>
CCC[C@H]1C(=O)NC/C=C/C2=CC=CC=C2OCCN[C@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C30H40N4O5/c1-4-8-24-28(36)32-16-7-10-22-9-5-6-11-26(22)39-18-17-31-25(19-21-12-14-23(35)15-13-21)29(37)34-27(20(2)3)30(38)33-24/h5-7,9-15,20,24-25,27,31,35H,4,8,16-19H2,1-3H3,(H,32,36)(H,33,38)(H,34,37)/b10-7+/t24-,25-,27+/m0/s1

>  <InChI Key>
CXNVASKCTNQIAR-IPUUMNCNSA-N

