
 CHEMBL384501

 84 86  0  0  0  0  0  0  0  0999 V2000
    1.7559   -0.6782   -3.0403 C   0  0  0  0  0
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    8.8400    0.3212   -1.0284 H   0  0  0  0  0
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    9.1472   -1.7855    2.0761 H   0  0  0  0  0
    8.8379   -0.1227    1.6521 H   0  0  0  0  0
   11.1263   -3.0332    1.2284 H   0  0  0  0  0
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   11.7995    2.7439    1.4781 H   0  0  0  0  0
   10.6699    1.8526    2.5394 H   0  0  0  0  0
    9.8787    4.1513    2.3145 H   0  0  0  0  0
    8.7517    3.0494    1.4823 H   0  0  0  0  0
    9.8471    3.5793   -0.5833 H   0  0  0  0  0
    9.0115    5.9493    0.9687 H   0  0  0  0  0
    7.1611    4.7736    1.6851 H   0  0  0  0  0
    5.0165    4.9066   -0.3661 H   0  0  0  0  0
    4.9299    3.0463   -1.4922 H   0  0  0  0  0
    4.8365    4.5730    2.6856 H   0  0  0  0  0
    4.3317    7.0393    0.9325 H   0  0  0  0  0
    5.6461    6.8403    2.1052 H   0  0  0  0  0
    3.9762    6.9198    2.6647 H   0  0  0  0  0
    2.6331    5.0416    0.6043 H   0  0  0  0  0
    2.4123    5.0660    2.3617 H   0  0  0  0  0
    2.8737    3.5657    1.5581 H   0  0  0  0  0
    9.6194    5.7134   -2.0377 H   0  0  0  0  0
   10.6320    6.5500   -0.8757 H   0  0  0  0  0
    9.2186    8.3353    0.6993 H   0  0  0  0  0
    7.9162   10.3692    0.4048 H   0  0  0  0  0
    6.9349    9.1745   -3.6167 H   0  0  0  0  0
    8.2222    7.0988   -3.3127 H   0  0  0  0  0
    5.6932   12.7409   -1.2642 H   0  0  0  0  0
    7.2913   12.4209   -0.5789 H   0  0  0  0  0
    5.8456   11.4874   -0.0274 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL384501

>  <PubChem CID>
11341873

>  <Formula>
C31H44N4O5

>  <Molecular Weight>
552.716000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1C(=O)NCCCC2=CC=CC=C2OCCNC(C(=O)NC(C(=O)N1)C(C)C)CC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCC[C@H]1C(=O)NCCCC2=CC=CC=C2OCCN[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)CC3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C31H44N4O5/c1-5-9-25-29(36)33-17-8-11-23-10-6-7-12-27(23)40-19-18-32-26(20-22-13-15-24(39-4)16-14-22)30(37)35-28(21(2)3)31(38)34-25/h6-7,10,12-16,21,25-26,28,32H,5,8-9,11,17-20H2,1-4H3,(H,33,36)(H,34,38)(H,35,37)/t25-,26+,28+/m0/s1

>  <InChI Key>
BNIYEGMNETZYGX-ZRRKCSAHSA-N

