23857850
  -OEChem-04252401412D

 56 59  0     1  0  0  0  0  0999 V2000
    6.5232    5.1931    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    0.6114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    0.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8831    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    2.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8505    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0584    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152    4.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.5918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    1.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    2.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    2.1528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    4.3208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    3.7374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 21  1  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 51  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  2  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 48  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 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 30  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23857850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAICAAADSzBmw4zFocIBgCiAiJiJACCCAMgoIAdyAA+jIiNZiKGuRuUcCtkwBOLuAew0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[1-[(4-fluorophenyl)methyl]-5-tetrazolyl]-(4-methyl-1-piperidinyl)methyl]-2-methoxyphenol

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26FN5O2/c1-15-9-11-27(12-10-15)21(17-5-8-19(29)20(13-17)30-2)22-24-25-26-28(22)14-16-3-6-18(23)7-4-16/h3-8,13,15,21,29H,9-12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CUHAVNWHKCXVOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
411.20705325

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26FN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

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

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

> <PUBCHEM_CACTVS_TPSA>
76.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.20705325

> <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>
14  16  3
16  18  8
16  19  8
18  21  8
19  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  30  8
28  30  8
5  17  8
5  7  8
6  17  8
6  8  8
7  8  8

$$$$