159911
  -OEChem-04282423592D

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    4.3567    3.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2779    0.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    3.9628    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.9298   -4.0652    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.8487    3.4490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0358   -3.5305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9548    3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -4.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9548    4.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6974    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
159911

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
902

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/OAAAAAAAAAAAAAAAAAAAAAAAAAA8eMGCAAAAAACxVAAAHgAACAAADCzBmAYyBoMABgCAAiBCAACCCAAgIAAIiAAOjIgNJiKGsRuGeCvkwBGLuAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>)-1-[[4-[2-hydroxy-5-[[(1<I>R</I>)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1<I>H</I>-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1<I>H</I>-isoquinolin-7-ol

> <PUBCHEM_IUPAC_NAME>
(1R)-1-[[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R)-6-methoxy-1-[[4-[5-[[(1R)-6-methoxy-2-methyl-7-oxidanyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-oxidanyl-phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R)-1-[4-[2-hydroxy-5-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]benzyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FDABVSXGAMFQQH-LOYHVIPDSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
596.28863700

> <PUBCHEM_MOLECULAR_FORMULA>
C36H40N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
596.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
596.28863700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <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  20  5
11  17  8
11  22  8
12  19  8
12  24  8
17  27  8
19  28  8
22  29  8
24  31  8
25  33  8
25  34  8
26  35  8
26  36  8
27  30  8
28  32  8
29  30  8
31  32  8
33  37  8
34  41  8
35  39  8
36  40  8
37  42  8
38  39  8
38  40  8
41  42  8
9  18  6

$$$$
