5459308
  -OEChem-04252406222D

 47 50  0     1  0  0  0  0  0999 V2000
    9.0501   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -0.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -2.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    1.5410    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    0.0501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641    0.5501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641    1.5501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1950    0.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -0.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002    0.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891    2.2862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    0.5952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    0.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -1.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198    1.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    1.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074    0.3594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    2.3903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    3.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    2.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.8830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.3007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262   -1.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4499   -0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6021   -0.4559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.8305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  6  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  2  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 40  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
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5459308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAWAADBAAAAHgAACAAADyzBmAYyBoMABgCIAqBSAAICCAAgIAAIiAFOiMgNJjKGsR+EcCMkwBGLuYeY3fPfoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,9<I>S</I>,10<I>S</I>)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]heptadeca-2(7),3,5,11-tetraen-13-one

> <PUBCHEM_IUPAC_NAME>
(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,9S,10S)-4,12-dimethoxy-17-methyl-3-oxidanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
INYYVPJSBIVGPH-QHRIQVFBSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
329.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
329.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
35

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  18  8
14  20  8
18  21  8
20  22  8
21  22  8
6  11  6
7  25  6
8  26  6

$$$$