6084
  -OEChem-05052420482D

 48 49  0     0  0  0  0  0  0999 V2000
    3.9767    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    7.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    9.6041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    3.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    4.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    8.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    8.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    6.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    6.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    7.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    9.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    8.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    9.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    5.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    6.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    9.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    4.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810    5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    6.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    6.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   10.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    3.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    6.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    5.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    6.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   10.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048   10.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    4.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    7.1695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538    9.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    6.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    5.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    6.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   10.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   11.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    3.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    2.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2297    2.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7167    4.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534    5.3233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1092    5.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2 14  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAzBngY+htIIFACgAzRnRACCiCAxIiAI2CA+7JgNJuLEsZuEMCpkwBHK6Aew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-1-veratryl-isoquinoline;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
UOTMYNBWXDUBNX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
375.1237359

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
375.8

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 6084

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.1237359

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  15  8
11  17  8
11  18  8
12  14  8
13  16  8
14  16  8
15  19  8
17  20  8
18  22  8
20  21  8
21  22  8
6  19  8
6  9  8
7  10  8
7  12  8
7  9  8

$$$$