442630
  -OEChem-04282423412D

 84 86  0     1  0  0  0  0  0999 V2000
    2.8757    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0719   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7417    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2058   -2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8757    2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0719   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4738    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    2.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -2.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.4129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1499   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.5871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1499   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6824    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9178    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0298   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6498   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8164    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7383   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 31  2  0  0  0  0
  4 32  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 49  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 50  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  1  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  1  0  0  0
  9 11  1  0  0  0  0
  9 21  1  6  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  6  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  1  0  0  0
 12 16  1  0  0  0  0
 12 40  1  1  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 23  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 25  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 26  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 27  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 28  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 29  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 30  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 34  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 33  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAQAAAACDzhgAYCCALABAAIAACQCAAAAAAAAAAAAIEIAAACABIAgAAHAAAEEACQAAG4yKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,11<I>R</I>,13<I>S</I>,14<I>S</I>,24<I>R</I>,26<I>S</I>)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2<SUP>11,14</SUP>]triacontane-3,16-dione

> <PUBCHEM_IUPAC_NAME>
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AMSCMASJCYVAIF-QCVMBYIASA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
478.37705808

> <PUBCHEM_MOLECULAR_FORMULA>
C28H50N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
478.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.37705808

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
10  22  6
11  39  5
12  40  5
7  35  5
8  36  5
9  21  6

$$$$
