11783895
  -OEChem-05102422532D

 54 59  0     1  0  0  0  0  0999 V2000
    7.8361   -1.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162   -2.9138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    2.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5341   -1.2951    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2102    1.9138    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7433   -0.3233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8772    0.1767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6093    0.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8772    1.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1402   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3780   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8575   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592   -1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2563   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1504   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1362    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091    2.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    0.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -0.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -1.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741   -2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9686   -0.6325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720    0.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4180   -0.9162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1622   -0.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -2.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7182   -2.3440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462    1.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4079   -2.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8751   -1.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    2.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539   -1.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8284    2.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074    3.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    2.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034   -0.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669    3.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    2.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054    2.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  8 14  1  0  0  0  0
  9 13  1  1  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  1  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11783895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLEgAA8QIAAAAAAAFiBAAAAHgAAAAAADizBmAYyzoMABACIAiTSSACCCAAhIAAIiAEPzIgPJjLE8ZuPMCpmwBna6Ae++P+PoAABAgACUABAAAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>R</I>,12<I>R</I>,16<I>S</I>)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.0<SUP>1,16</SUP>.0<SUP>4,12</SUP>.0<SUP>6,11</SUP>.0<SUP>12,16</SUP>]docosa-2,6(11),7,9-tetraen-18-one

> <PUBCHEM_IUPAC_NAME>
(1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6(11),7,9-tetraen-18-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N2O4/c1-23-16-7-9-20-8-4-11-24-12-10-21(16,22(20,24)28-17(25)13-20)14-5-6-15(26-2)19(27-3)18(14)23/h5-7,9,16H,4,8,10-13H2,1-3H3/t16-,20-,21-,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QESOHAISGSLAAJ-DHWLSRIRSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
382.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2C=CC34CCCN5C3(C2(CC5)C6=C1C(=C(C=C6)OC)OC)OC(=O)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H]2C=C[C@@]34CCCN5[C@]3([C@]2(CC5)C6=C1C(=C(C=C6)OC)OC)OC(=O)C4

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
7  1  6
10  29  5
14  20  8
14  22  8
20  24  8
22  25  8
24  26  8
25  26  8
8  11  5
9  13  5

$$$$