73397
  -OEChem-04262413372D

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    2.0000    0.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1777   -3.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212   -2.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2514    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4920    0.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3060   -3.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930   -1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8712   -0.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -0.8425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979    0.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742    1.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3800   -0.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6097   -4.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0967   -2.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3334   -1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4892   -1.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 25  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
73397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAAAAAADCzBmAYyBoMABACAAiBCAACCCAAgIAAIiAAOjIgNJiKEsRuEMCpkwBGKqAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1<I>H</I>-isoquinoline

> <PUBCHEM_IUPAC_NAME>
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S)-6,7-dimethoxy-2-methyl-1-veratryl-3,4-dihydro-1H-isoquinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KGPAYJZAMGEDIQ-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
357.19400834

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
40.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.19400834

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
12  16  8
14  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
6  11  5
7  10  8
7  12  8

$$$$