53313623
  -OEChem-04262402442D

 61 62  0     1  0  0  0  0  0999 V2000
    9.5057    4.1724    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.3249    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    5.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    5.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    6.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8365    5.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    6.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5057    5.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    5.0369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7301    6.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    6.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5580    7.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0886    8.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    6.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    4.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0570    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    5.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7301    6.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    3.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    4.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574    6.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    6.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    4.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    3.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298    6.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    6.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7321    7.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    8.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    8.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    8.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975    8.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841    7.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    6.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    6.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764    4.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    4.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 27  1  0  0  0  0
  3 29  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
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  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 17  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
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 14 38  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  2  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53313623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
480

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAIAAAADKzBmwYzFocIBACiAiJiJACCCAMgIIAdiAA+jIiNZiKEuRuUMCpkwBOKqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1-tert-butyl-5-tetrazolyl)-(3,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1-<I>tert</I>-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;chloride

> <PUBCHEM_IUPAC_NAME>
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-ethylpiperazine;chloride

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-ethyl-piperazine;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32N6O2.ClH/c1-7-24-10-12-25(13-11-24)18(19-21-22-23-26(19)20(2,3)4)15-8-9-16(27-5)17(14-15)28-6;/h8-9,14,18H,7,10-13H2,1-6H3;1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
QKVYVBGMDZYEJT-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
423.2275270

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32ClN6O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
424.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C(C2=CC(=C(C=C2)OC)OC)C3=NN=NN3C(C)(C)C.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C(C2=CC(=C(C=C2)OC)OC)C3=NN=NN3C(C)(C)C.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.2275270

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  3
17  22  8
17  23  8
22  25  8
23  26  8
25  27  8
26  27  8
6  15  8
6  8  8
7  15  8
7  9  8
8  9  8

$$$$