71450679
  -OEChem-05112413102D

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    2.0000    1.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9942    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8602    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9196   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7252    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6238    2.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    3.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    2.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
71450679

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADAzBngYyhtJIFACgAyRiRACCiCAhIiAImKA27JgNJuLE8ZuEMCpk0BHK6Aew0PMOoAADAAAQQABAAAYAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[6,7-dimethoxy-3-(3-phenylphenyl)-1-isoquinolyl]ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6,7-dimethoxy-3-(3-phenylphenyl)-1-isoquinolinyl]ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]ethanamine

> <PUBCHEM_IUPAC_NAME>
2-[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6,7-dimethoxy-3-(3-phenylphenyl)isoquinolin-1-yl]ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6,7-dimethoxy-3-(3-phenylphenyl)-1-isoquinolyl]ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N2O2/c1-28-24-15-20-14-23(27-22(11-12-26)21(20)16-25(24)29-2)19-10-6-9-18(13-19)17-7-4-3-5-8-17/h3-10,13-16H,11-12,26H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BJVYPNNQZGVJAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
384.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
384.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C=C(N=C2CCN)C3=CC=CC(=C3)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C=C(N=C2CCN)C3=CC=CC(=C3)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
57.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  14  8
12  17  8
12  19  8
13  16  8
14  16  8
17  18  8
18  20  8
19  22  8
20  22  8
21  23  8
21  24  8
23  27  8
24  28  8
27  29  8
28  29  8
3  6  8
3  9  8
5  11  8
5  6  8
5  7  8
7  10  8
7  13  8
9  10  8

$$$$