3209917
  -OEChem-05261305422D

 66 69  0     1  0  0  0  0  0999 V2000
    2.7431   -0.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553   -2.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -3.6433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -2.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -3.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4009    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348   -2.1488    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4009   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6688   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669   -2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1329   -2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474   -1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0115    2.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    2.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568    1.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0115    0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4568   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129   -1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0115   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0115    3.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6129    3.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568    3.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    3.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334    4.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1363    4.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718   -1.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0024   -3.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994   -3.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6654   -1.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8684   -1.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8229   -3.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6699   -2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429   -2.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1670   -1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6337   -0.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -2.2305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.4381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -1.7299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084    0.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
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 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
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 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 29  2  0  0  0  0
 27 62  1  0  0  0  0
 28 29  1  0  0  0  0
 28 63  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3209917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
486

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABwAAAHgAIAAAADCzBmwYzFocIBACiAiJiJACCCAMgoIAdyAA+DIiMZiKEuRuUMChkwBOIqAeQ0AIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclohexyl-4-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclohexyl-4-[1-[1-[(4-methoxyphenyl)methyl]-5-tetrazolyl]butyl]piperazine

> <PUBCHEM_IUPAC_NAME>
1-cyclohexyl-4-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]butyl]piperazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclohexyl-4-[1-[1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrazol-5-yl]butyl]piperazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyclohexyl-4-[1-(1-p-anisyltetrazol-5-yl)butyl]piperazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H36N6O/c1-3-7-22(28-16-14-27(15-17-28)20-8-5-4-6-9-20)23-24-25-26-29(23)18-19-10-12-21(30-2)13-11-19/h10-13,20,22H,3-9,14-18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LYBRQVTWZYRHBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
412.29506

> <PUBCHEM_MOLECULAR_FORMULA>
C23H36N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
412.57154

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(C1=NN=NN1CC2=CC=C(C=C2)OC)N3CCN(CC3)C4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C1=NN=NN1CC2=CC=C(C=C2)OC)N3CCN(CC3)C4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
59.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.29506

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  19  3
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
4  20  8
4  6  8
5  20  8
5  7  8
6  7  8

$$$$