3082134
  -OEChem-04282423152D

 49 52  0     1  0  0  0  0  0999 V2000
    2.8963    3.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -4.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    4.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -3.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.3137    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    3.7841   -0.1863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0080   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -0.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    1.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3620    1.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    1.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    0.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -3.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    3.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -3.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -4.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -5.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -5.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    4.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    5.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    5.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 42  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
3082134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgAACAAADCzBmAYyBoMABgCAAiBCAACCCAAgIAAIiAAOjIgNJiKGsRuEcCtmwBGLuAew0PMOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>S</I>,13<I>a</I><I>S</I>)-3,10-dimethoxy-7-methyl-6,8,13,13<I>a</I>-tetrahydro-5<I>H</I>-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol

> <PUBCHEM_IUPAC_NAME>
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolin[2,1-b]isoquinolin-7-ium-2,9-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LKLWVKCEYSPQHL-KKSFZXQISA-O

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
342.17053325

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24NO4+

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)OC)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.17053325

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  14  8
10  16  8
13  15  8
13  17  8
14  18  8
15  19  8
16  20  8
17  22  8
18  21  8
19  23  8
20  21  8
22  23  8
5  12  6
6  26  6

$$$$
