55312004
  -OEChem-04262412532D

 48 50  0     1  0  0  0  0  0999 V2000
    2.0000    6.3600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5267    1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -4.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -5.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -0.3212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -1.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -0.3212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -1.2722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.1239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7634    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    3.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -6.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    3.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    2.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    2.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9623    3.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809    3.8451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    0.8345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.9113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    4.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    6.2219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -3.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -3.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -4.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -3.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -4.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -4.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -6.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -6.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -5.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
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 14 35  1  0  0  0  0
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 18 21  2  0  0  0  0
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 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55312004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAYAAAADCzBmw4zFobABACqAiNyMACSCAIgoAAciKCujJgNZqKEsRuUMCpk3hGKqAew0JAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-[1-(4-fluorophenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-<I>N</I>-[1-(4-fluorophenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20FN5O3/c1-12(13-4-7-15(20)8-5-13)21-18(26)11-25-23-19(22-24-25)14-6-9-16(27-2)17(10-14)28-3/h4-10,12H,11H2,1-3H3,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UKYRYSMDTNJUFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
385.15501768

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)F)NC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)F)NC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.15501768

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  12  3
11  15  8
11  16  8
15  18  8
16  19  8
17  22  8
17  23  8
18  21  8
19  21  8
22  24  8
23  26  8
24  25  8
25  26  8
6  7  8
6  8  8
7  20  8
8  9  8
9  20  8

$$$$