6603425
  -OEChem-05201302382D

 56 58  0     1  0  0  0  0  0999 V2000
    4.5781    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    6.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    7.6363    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.4428    7.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2518    8.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    7.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    8.8387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    7.1363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0884    8.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544    7.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544    9.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8205    7.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8205    8.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564    7.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7144    7.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7144    9.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564    5.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    5.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6205    7.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6205    8.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2349    6.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564    4.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    4.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    5.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    3.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6855    6.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    9.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    8.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559    6.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    6.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3530    9.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559    9.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7072    6.4816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7072    9.7909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    5.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    5.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562    7.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1562    8.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212    5.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    6.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    4.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    5.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    5.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7593    2.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    3.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    2.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    3.1363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    6.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    5.7128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  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  END
> <PUBCHEM_COMPOUND_CID>
6603425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <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;hydrochloride

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

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

> <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;hydrochloride

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

> <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

> <PUBCHEM_IUPAC_INCHIKEY>
HCQCYNXSLFIDMO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
431.172417

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
431.91584

> <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>
431.172417

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
3

> <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

$$$$