
 CHEMBL386036

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.5545    1.5515    1.9646 C   0  0  0  0  0
    3.2547    0.1277    1.4831 C   0  0  0  0  0
    1.7471   -0.0490    1.2883 C   0  0  0  0  0
    4.0450   -0.2559    0.2129 C   0  0  0  0  0
    5.5696   -0.2601    0.5064 C   0  0  0  0  0
    6.0809   -0.9157    1.4095 O   0  0  0  0  0
    6.3149    0.5735   -0.2979 N   0  0  0  0  0
    7.7124    0.9234   -0.0200 C   0  0  0  0  0
    8.6746    0.1724   -0.9522 C   0  0  0  0  0
    9.7048    0.6719   -1.3952 O   0  0  0  0  0
    8.3442   -1.1507   -1.1383 N   0  0  0  0  0
    9.1797   -2.0449   -1.8963 C   0  0  0  0  0
    8.2953   -3.1461   -2.3735 C   0  0  0  0  0
    7.9493   -3.3263   -3.6583 C   0  0  0  0  0
    6.9690   -4.3432   -4.0568 C   0  0  0  0  0
    7.2379   -5.6866   -3.7333 C   0  0  0  0  0
    6.3688   -6.7088   -4.1172 C   0  0  0  0  0
    5.2237   -6.4045   -4.8442 C   0  0  0  0  0
    4.9505   -5.0793   -5.1843 C   0  0  0  0  0
    5.8038   -4.0418   -4.7845 C   0  0  0  0  0
    5.4131   -2.8058   -5.2322 O   0  0  0  0  0
    5.5114   -1.7204   -4.3025 C   0  0  0  0  0
    4.3141   -0.7862   -4.5295 C   0  0  0  0  0
    4.5063    0.5289   -3.8808 N   0  0  0  0  0
    3.2273    1.0378   -3.3002 C   0  0  0  0  0
    2.9846    0.2514   -1.9845 C   0  0  0  0  0
    2.2795   -0.7568   -1.9572 O   0  0  0  0  0
    3.7677    0.6298   -0.9177 N   0  0  0  0  0
    3.3228    2.5674   -3.1239 C   0  0  0  0  0
    2.1004    3.2200   -2.5239 C   0  0  0  0  0
    2.2004    3.9377   -1.3229 C   0  0  0  0  0
    1.0805    4.5696   -0.7802 C   0  0  0  0  0
   -0.1394    4.4953   -1.4389 C   0  0  0  0  0
   -0.2604    3.7958   -2.6340 C   0  0  0  0  0
    0.8599    3.1610   -3.1764 C   0  0  0  0  0
   -1.2037    5.1369   -0.8789 O   0  0  0  0  0
    7.9180    2.4390   -0.1403 C   0  0  0  0  0
    7.0387    3.1512    0.7375 O   0  0  0  0  0
    4.6233    1.6921    2.1549 H   0  0  0  0  0
    3.0269    1.7578    2.9022 H   0  0  0  0  0
    3.2375    2.3014    1.2335 H   0  0  0  0  0
    3.5588   -0.5556    2.2876 H   0  0  0  0  0
    1.3502    0.6477    0.5428 H   0  0  0  0  0
    1.2144    0.1325    2.2283 H   0  0  0  0  0
    1.5127   -1.0686    0.9654 H   0  0  0  0  0
    3.7951   -1.2836   -0.0798 H   0  0  0  0  0
    5.9496    0.7687   -1.2246 H   0  0  0  0  0
    7.9460    0.6189    1.0074 H   0  0  0  0  0
    7.6426   -1.5428   -0.5173 H   0  0  0  0  0
    9.9617   -2.4325   -1.2367 H   0  0  0  0  0
    9.6564   -1.5036   -2.7203 H   0  0  0  0  0
    7.8862   -3.7992   -1.6050 H   0  0  0  0  0
    8.3169   -2.6751   -4.4469 H   0  0  0  0  0
    8.1421   -5.9486   -3.1868 H   0  0  0  0  0
    6.5936   -7.7400   -3.8579 H   0  0  0  0  0
    4.5465   -7.1963   -5.1534 H   0  0  0  0  0
    4.0580   -4.8487   -5.7614 H   0  0  0  0  0
    6.4405   -1.1781   -4.5082 H   0  0  0  0  0
    5.4999   -2.0591   -3.2590 H   0  0  0  0  0
    3.4142   -1.3078   -4.1829 H   0  0  0  0  0
    4.1575   -0.6306   -5.6046 H   0  0  0  0  0
    4.8282    1.1767   -4.6021 H   0  0  0  0  0
    2.3936    0.8218   -3.9807 H   0  0  0  0  0
    4.1655    1.5579   -0.8869 H   0  0  0  0  0
    3.4890    3.0340   -4.1053 H   0  0  0  0  0
    4.2094    2.8312   -2.5327 H   0  0  0  0  0
    3.1505    4.0240   -0.8003 H   0  0  0  0  0
    1.1621    5.1255    0.1497 H   0  0  0  0  0
   -1.2089    3.7385   -3.1587 H   0  0  0  0  0
    0.7548    2.6305   -4.1203 H   0  0  0  0  0
   -1.9810    4.9993   -1.4446 H   0  0  0  0  0
    7.7076    2.7811   -1.1595 H   0  0  0  0  0
    8.9467    2.7248    0.1033 H   0  0  0  0  0
    7.2450    2.8716    1.6476 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 46  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8 37  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 67  1  0  0  0
 32 33  2  0  0  0
 32 68  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
 38 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL386036

>  <PubChem CID>
11995156

>  <Formula>
C28H36N4O6

>  <Molecular Weight>
524.618000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1C(=O)NC(C(=O)NCC=CC2=CC=CC=C2OCCNC(C(=O)N1)CC3=CC=C(C=C3)O)CO

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

>  <InChI Std. ID>
InChI=1S/C28H36N4O6/c1-18(2)25-28(37)31-23(17-33)26(35)30-13-5-7-20-6-3-4-8-24(20)38-15-14-29-22(27(36)32-25)16-19-9-11-21(34)12-10-19/h3-12,18,22-23,25,29,33-34H,13-17H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)/b7-5+/t22-,23+,25-/m1/s1

>  <InChI Key>
CQYJJDQNOOMWMR-NQWXHHCGSA-N

