24025168
  -OEChem-04242412352D

 56 59  0     1  0  0  0  0  0999 V2000
    3.7320   -3.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    1.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    1.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3940    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    1.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    3.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505    3.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    4.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584    4.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152    4.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.8690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    2.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    3.2253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    2.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    4.2265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    5.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  2 50  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  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 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  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 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 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 23  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 29  2  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24025168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAICAAADSzBmwYzFocIBgCiAiJiJACCCAMgoIAdyAA+jIiNZiKGuRuUcCtkwBOLuAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1-benzyltetrazol-5-yl)-(4-methyl-1-piperidyl)methyl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-4-[(4-methyl-1-piperidinyl)-[1-(phenylmethyl)-5-tetrazolyl]methyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-[(4-methylpiperidin-1-yl)-[1-(phenylmethyl)-1,2,3,4-tetrazol-5-yl]methyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1-benzyltetrazol-5-yl)-(4-methylpiperidino)methyl]-2-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N5O2/c1-16-10-12-26(13-11-16)21(18-8-9-19(28)20(14-18)29-2)22-23-24-25-27(22)15-17-6-4-3-5-7-17/h3-9,14,16,21,28H,10-13,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OPJBLKCEAOLKPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
393.21647512

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)C(C2=CC(=C(C=C2)O)OC)C3=NN=NN3CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)C(C2=CC(=C(C=C2)O)OC)C3=NN=NN3CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
76.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.21647512

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  3
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  29  8
27  29  8
4  16  8
4  6  8
5  16  8
5  7  8
6  7  8

$$$$