443673
  -OEChem-04232402412D

 44 48  0     1  0  0  0  0  0999 V2000
    5.3717    1.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -2.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6079   -1.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1256   -1.1684    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2596    0.3316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1256   -0.1684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1461   -0.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    1.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0356    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462   -0.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    1.9009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0436    1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996    0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -3.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617   -0.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -0.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108    1.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401   -0.2468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6472    0.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -1.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779    2.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536    1.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2572    1.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8610   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    0.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3646    2.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734    3.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.2536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -2.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -3.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -3.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 38  1  0  0  0  0
 14  2  1  1  0  0  0
  2 39  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  6  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWJAAAA8YIAABYAAAFixAAAAHgAACAAADjzhmAcyDoMABgCAAiBCAACCCAAgIAAAiAAOjIgdNyKEsBukcCpnwBWPqAew8P8PoAABCAAYQABAgAIUADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,13R,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,13R,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,13<I>R</I>,16<I>S</I>,17<I>R</I>)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0<SUP>1,13</SUP>.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>]nonadeca-2,4(8),9-triene-16,17-diol

> <PUBCHEM_IUPAC_NAME>
(1S,13R,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,13R,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,13R,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO5/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12/h6,11,13,16,19-20H,2-5,7-8H2,1H3/t11-,13+,16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YDHBKYCFICHVSW-LPOXYFBYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
319.14197277

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2CN3CCC4(C3CCC(C4O)O)C2=CC5=C1OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2CN3CC[C@@]4([C@H]3CC[C@@H]([C@@H]4O)O)C2=CC5=C1OCO5

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.14197277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  1  5
13  17  8
13  18  8
17  19  8
18  20  8
19  21  8
14  2  5
20  21  8
7  9  5
8  24  6

$$$$
