167718
  -OEChem-10302206022D

 51 53  0     1  0  0  0  0  0999 V2000
    2.5381    2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -0.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.9879    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0682    0.4879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9343    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    1.8803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    2.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   -1.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788   -0.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    0.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5543    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    1.6079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8973   -0.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    0.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.1667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    0.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -2.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -3.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620    3.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    4.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220    3.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672   -0.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -3.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042   -4.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -3.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 44  1  0  0  0  0
  3 21  1  0  0  0  0
  3 48  1  0  0  0  0
  4 23  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  1  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 43  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
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
167718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
443

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAACAAADCzBmAYyBoMABgCAAiBCAACCCAAgIAAIiAAOjIgNJiKGsRuEcCtkwBGLuAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1<I>H</I>-isoquinolin-2-ium-7-ol

> <PUBCHEM_IUPAC_NAME>
(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-6-methoxy-1-[(4-methoxy-3-oxidanyl-phenyl)methyl]-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-1-(3-hydroxy-4-methoxy-benzyl)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ABSDACFLIMOXJY-INIZCTEOSA-O

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
344.18618331

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26NO4+

> <PUBCHEM_MOLECULAR_WEIGHT>
344.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.18618331

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
27

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
14  17  8
15  19  8
15  20  8
16  18  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
6  10  5
8  11  8
8  14  8

$$$$
