53314310
  -OEChem-05032423552D

 62 64  0     1  0  0  0  0  0999 V2000
    9.3158    5.6098    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1350   10.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3024    3.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7182    1.5846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    6.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158    4.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6466    6.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3158    5.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945    4.5190    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5592    2.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    3.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672    1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1434    4.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2413    5.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2690    8.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0010   11.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    4.3274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    3.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    2.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8731    3.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    3.8458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475    1.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7899    1.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197    0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5326    0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    6.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    6.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    3.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    6.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    7.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791    8.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    4.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555    6.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    5.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110   10.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   11.4927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   11.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    9.7196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    8.6458    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 32  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
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  6  8  1  0  0  0  0
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  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 14  1  0  0  0  0
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 14 41  1  0  0  0  0
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 16 20  1  0  0  0  0
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 17 43  1  0  0  0  0
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 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53314310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAIAAAADCzBmwYzFocIBACiAiJiJACCCAMgoIAdyAA+jIiNZiKEuRuUMCpkwBOKqAeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenyl-methyl]-4-methyl-piperazine;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-tetrazolyl]-phenylmethyl]-4-methylpiperazine;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;chloride

> <PUBCHEM_IUPAC_NAME>
1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperazine;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrazol-5-yl]-phenyl-methyl]-4-methyl-piperazine;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1-homoveratryltetrazol-5-yl)-phenyl-methyl]-4-methyl-piperazine;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N6O2.ClH/c1-27-13-15-28(16-14-27)22(19-7-5-4-6-8-19)23-24-25-26-29(23)12-11-18-9-10-20(30-2)21(17-18)31-3;/h4-10,17,22H,11-16H2,1-3H3;1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
GHMPPIGXWXLQDP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
457.2118769

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30ClN6O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
458.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(C2=CC=CC=C2)C3=NN=NN3CCC4=CC(=C(C=C4)OC)OC.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(C2=CC=CC=C2)C3=NN=NN3CCC4=CC(=C(C=C4)OC)OC.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.2118769

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
16  19  8
16  20  8
19  22  8
20  23  8
22  25  8
23  25  8
24  26  8
24  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  15  8
6  8  8
7  15  8
7  9  8
8  9  8

$$$$