53313612
  -OEChem-04242409322D

 55 57  0     1  0  0  0  0  0999 V2000
    9.3955    4.7561    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.6659    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    8.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1200    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.9044    6.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    4.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825    6.3224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    5.4564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0678    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    6.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3691    7.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    9.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784    6.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    6.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    4.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    4.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8032    7.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864    7.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    6.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    7.5295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    8.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404    9.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   10.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    9.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53313612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx0AAAHgAICAAADCzhmwYzFocIBgCiAiJiJACCCAMgoIAdyAA+jIiPZiKGuRuVcCtkwBObuAew0LMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxy-phenol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-2-methoxyphenol;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3,4-dihydro-1<I>H</I>-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;chloride

> <PUBCHEM_IUPAC_NAME>
4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxyphenol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]methyl]-2-methoxy-phenol;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-2-methoxy-phenol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O3.ClH/c1-28-12-11-26-21(22-23-24-26)20(16-7-8-18(27)19(13-16)29-2)25-10-9-15-5-3-4-6-17(15)14-25;/h3-8,13,20,27H,9-12,14H2,1-2H3;1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
HCQCYNXSLFIDMO-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
430.1645924

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25ClN5O3-

> <PUBCHEM_MOLECULAR_WEIGHT>
430.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCN1C(=NN=N1)C(C2=CC(=C(C=C2)O)OC)N3CCC4=CC=CC=C4C3.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCN1C(=NN=N1)C(C2=CC(=C(C=C2)O)OC)N3CCC4=CC=CC=C4C3.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.1645924

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  3
14  15  8
14  18  8
15  19  8
16  20  8
16  21  8
18  22  8
19  23  8
20  25  8
21  26  8
22  23  8
25  27  8
26  27  8
6  17  8
6  8  8
7  17  8
7  9  8
8  9  8

$$$$