53313979
  -OEChem-05102417202D

 62 63  0     1  0  0  0  0  0999 V2000
   10.4140    4.1724    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.2333    2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9806    5.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    5.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9359    6.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7449    5.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141    6.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    5.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    5.0369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6385    6.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    6.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664    7.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    5.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    7.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0993    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    4.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    5.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577    5.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2491    6.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    6.7703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1257    3.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    4.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658    6.9065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    6.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    4.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    3.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    6.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    6.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405    7.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8968    8.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583    8.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5444    8.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7059    8.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    8.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925    7.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    6.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    6.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    4.3829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    2.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    5.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6133    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414    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 29  1  0  0  0  0
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  3 30  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
  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
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
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 14 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 22 51  1  0  0  0  0
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 23 52  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53313979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgAIAAAADKzBmwYzFocIBACiAiJiJACCCAMgIIAdiAA+jIiNZiKEuRuUMCpkwBOKqAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1-tert-butyl-5-tetrazolyl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1-<I>tert</I>-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;chloride

> <PUBCHEM_IUPAC_NAME>
1-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;chloride

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32N6O2.ClH/c1-7-10-25-11-13-26(14-12-25)19(20-22-23-24-27(20)21(2,3)4)16-8-9-17(28-5)18(15-16)29-6;/h7-9,15,19H,1,10-14H2,2-6H3;1H/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
PLHOPYPKYDBQMD-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
435.2275270

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32ClN6O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
436.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)CC=C.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)CC=C.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.2275270

> <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  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

$$$$