56926173
  -OEChem-04262409592D

 72 74  0     1  0  0  0  0  0999 V2000
    5.4641    3.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9282   -0.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2942    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2942    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2942    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7942    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -3.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    3.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    1.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9547    0.6858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9842    2.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9842   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -2.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042    2.6876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6042   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4142    1.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -1.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -3.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740   -3.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166   -4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 50  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  6  0  0  0
 13 21  1  0  0  0  0
 13 43  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 22  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 29  1  0  0  0  0
 23 60  1  0  0  0  0
 24 30  2  0  0  0  0
 24 61  1  0  0  0  0
 25 28  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 33  2  0  0  0  0
 27 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 31  2  0  0  0  0
 28 64  1  0  0  0  0
 29 32  2  0  0  0  0
 29 65  1  0  0  0  0
 30 32  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 35  1  0  0  0  0
 33 69  1  0  0  0  0
 34 36  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  2  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56926173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADCzhmAYyBoPABACIAiFSEACCCAAgIAAIiIGOCIgOZjKEsTuXOCCk1hGYqAeYyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,12R,16E)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(6S,12R,16E)-8-methyl-12-(phenylmethyl)-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>,12<I>R</I>,16<I>E</I>)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

> <PUBCHEM_IUPAC_NAME>
(6S,12R,16E)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,12R,16E)-8-methyl-12-(phenylmethyl)-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,12R,16E)-12-benzyl-8-methyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36N4O4/c1-3-10-23-28(35)32(2)20-26(33)31-24(19-21-11-5-4-6-12-21)27(34)30-16-9-14-22-13-7-8-15-25(22)36-18-17-29-23/h4-9,11-15,23-24,29H,3,10,16-20H2,1-2H3,(H,30,34)(H,31,33)/b14-9+/t23-,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWYUFLWFQCYBIM-QFTSRTAKSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
492.27365564

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
492.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1C(=O)N(CC(=O)NC(C(=O)NCC=CC2=CC=CC=C2OCCN1)CC3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC[C@H]1C(=O)N(CC(=O)N[C@@H](C(=O)NC/C=C/C2=CC=CC=C2OCCN1)CC3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.27365564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  6
22  23  8
22  24  8
23  29  8
24  30  8
26  27  8
26  33  8
27  34  8
29  32  8
30  32  8
33  35  8
34  36  8
35  36  8
9  10  5

$$$$