55401499
  -OEChem-04252406302D

 51 53  0     0  0  0  0  0  0999 V2000
    4.9116    1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684    6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    4.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    2.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1667    3.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    1.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    5.4339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5728    5.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963    0.6777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -0.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    3.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5017    3.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    4.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    6.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    7.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55401499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADATBmwYzFobABACqAiNyMACSCAIgoAAciKCujJgNZqKEsRuUMCJk3hGKqAew0JAOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(o-tolyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-[2-(2-methylphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-<I>N</I>-[2-(2-methylphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(2-methylphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[2-(2-methylphenyl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(o-tolyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O3/c1-14-6-4-5-7-15(14)10-11-21-19(26)13-25-23-20(22-24-25)16-8-9-17(27-2)18(12-16)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZOHBQWMYKXWZDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
381.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1CCNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1CCNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  12  8
10  13  8
12  14  8
13  18  8
14  19  8
18  19  8
20  22  8
20  23  8
22  24  8
23  26  8
24  25  8
25  26  8
5  6  8
5  7  8
6  21  8
7  8  8
8  21  8

$$$$