12309641
  -OEChem-10112120572D

 48 52  0     1  0  0  0  0  0999 V2000
    6.6710    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4302   -1.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431   -3.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    2.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341   -1.9420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -1.3357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8050   -0.3357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6710   -1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0341    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -0.3357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0788   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551   -2.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542    1.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0445   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656   -2.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411   -0.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -2.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370    0.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740   -1.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -2.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -0.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -1.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1145   -3.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518    1.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672    0.6364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506   -4.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5086   -2.7622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5022   -1.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0231    1.1643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4031    1.7843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7831    1.1643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    3.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    2.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  6  0  0  0
  2 26  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  6  0  0  0
  9 11  1  0  0  0  0
  9 29  1  1  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12309641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAASAAAAA0YIAABYAAAEiRQAAAHgAQCAAADDzxmAcyDoLABgCAAiBCAACCCAAgIAAIiIAOjIgfJyKGsRuncCtl0BGfuAfw8P8OoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,11S,13S)-11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,11S,13S)-11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,11<I>S</I>,13<I>S</I>)-11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.0<SUP>2,10</SUP>.0<SUP>5,9</SUP>.0<SUP>14,19</SUP>]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

> <PUBCHEM_IUPAC_NAME>
(1R,11S,13S)-11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,11S,13S)-11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,11S,13S)-11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3/t17-,18+,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YLUOVOKBMSLYGX-HBFSDRIKSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
371.13688739

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1C2=C(C=CC3=C2OCO3)C4C(O1)C5=CC(=C(C=C5CCN4)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.13688739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  18  8
11  15  8
11  19  8
12  17  8
15  21  8
17  20  8
18  22  8
19  23  8
13  2  6
20  22  8
21  24  8
23  24  8
8  28  6
9  29  5

$$$$
