53313627
  -OEChem-04162418092D

 58 61  0     1  0  0  0  0  0999 V2000
    9.3948    4.3735    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
    4.9338    0.6200    0.0000 O   0  0  0  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
    4.0678    5.1200    0.0000 N   0  0  3  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
    6.7134    4.7133    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
    5.5954    7.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831    7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    7.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    8.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443    8.3746    0.0000 C   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
    5.7998    5.1200    0.0000 C   0  0  0  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
    4.9338    3.6200    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
    1.4418    4.5853    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
    1.4418    6.6547    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
    5.7998    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
    6.6659    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    6.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    7.4597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    8.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    7.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    6.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    8.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    9.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    8.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277    8.3098    0.0000 H   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
    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
    1.4490    7.2746    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
    3.5309    1.8100    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
  2 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 30  1  0  0  0  0
  3 55  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53313627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAeIAAAA8YIAAAAAAAACx0AAAHgAICAAADCzBmwYzFocIBgCiAiJiJACCCAMgoIAdyAA+jIiNZiKGuRuUcCtkwBOLuAew0LMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N5O2.ClH/c1-30-21-14-17(10-11-20(21)29)22(23-24-25-26-28(23)19-8-4-5-9-19)27-13-12-16-6-2-3-7-18(16)15-27;/h2-3,6-7,10-11,14,19,22,29H,4-5,8-9,12-13,15H2,1H3;1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
ZUYOSZQSWWWONZ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
440.1853278

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27ClN5O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
440.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(C2=NN=NN2C3CCCC3)N4CCC5=CC=CC=C5C4)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C(C2=NN=NN2C3CCCC3)N4CCC5=CC=CC=C5C4)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
76.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.1853278

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  19  3
19  23  8
19  24  8
20  21  8
20  22  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  30  8
4  15  8
4  6  8
6  8  8
7  15  8
7  8  8

$$$$