163355498
  -OEChem-04292400082D

 48 51  0     1  0  0  0  0  0999 V2000
    6.7030    2.5252    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0501   -1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -0.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -2.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422    1.5350    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    6.3981    0.0440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641    0.5440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641    1.5440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1950    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    0.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002    0.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628    1.8348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    0.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7867    0.5992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198    1.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5049    1.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    2.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -1.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074    0.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979    2.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7007    2.9088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8463    2.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.8769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262   -1.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4499   -0.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6021   -0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
  9 27  1  6  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
163355498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAWAADBAAAAHgAECAAADyzBmAYyBoMQBgCIAqBSAAICCAAgIAAoiAFOiMgNJjKGsR+EcCMkwBGLuYeY3fPfoAABAAAYQADQAAaAADSAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO5/c1-20(23)7-6-19-10-14(21)16(25-3)9-12(19)13(20)8-11-4-5-15(24-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13-,19+,20?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IQCNMIIBBLJCAC-XMPQHNGSSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
345.15762283

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCC23CC(=O)C(=CC2C1CC4=C3C(=C(C=C4)OC)O)OC)[O-]

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

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.15762283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6  1  3
13  15  8
13  20  8
15  21  8
20  22  8
21  23  8
22  23  8
7  14  6
8  26  5
9  27  6

$$$$
