644890
  -OEChem-04242418142D

 62 65  0     1  0  0  0  0  0999 V2000
    6.3301   -0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -2.7962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -1.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -3.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -2.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -3.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -4.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -3.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.0907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939   -3.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -4.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -4.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -4.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4372   -5.2880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -4.5067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -4.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772   -3.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960   -2.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.7353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 31  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  8 29  2  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  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 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
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  1  0  0  0  0
 24 53  1  0  0  0  0
 25 28  2  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHgAIAAAADKzBmwY/lpcIFACiAjJnZACCiCMxIqAd2CA+bJiMZmLEuZuUMChmwBPI6AewwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-pyridylmethyl)piperazine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1-tert-butyl-5-tetrazolyl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1-<I>tert</I>-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

> <PUBCHEM_IUPAC_NAME>
1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1-tert-butyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-(4-pyridylmethyl)piperazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N7O/c1-23(2,3)30-22(25-26-27-30)21(19-7-5-6-8-20(19)31-4)29-15-13-28(14-16-29)17-18-9-11-24-12-10-18/h5-12,21H,13-17H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JGYZDKDCKPRYSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
421.25900864

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CC=CC=C2OC)N3CCN(CC3)CC4=CC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CC=CC=C2OC)N3CCN(CC3)CC4=CC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.25900864

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  21  8
16  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  28  8
25  28  8
26  29  8
27  30  8
4  14  8
4  6  8
5  14  8
5  7  8
6  7  8
8  29  8
8  30  8
9  16  3

$$$$