55469994
  -OEChem-04262401242D

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    4.7132   -0.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132   -0.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5878    5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3472   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    3.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    3.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    4.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -4.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9252   -3.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -4.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -5.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693   -7.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -6.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893   -5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
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  4 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  8  9  2  0  0  0  0
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 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
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 27 44  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55469994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAYAAAADATBmw4zFobABACqAiNyMACSCAIgoAAciKCujJgNZqKEsRuUMCpk3hGKqAew0BAOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(3-fluoro-4-methyl-phenyl)methyl]acetamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[(3-fluoranyl-4-methyl-phenyl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3-fluoro-4-methyl-benzyl)acetamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
DJNNEYSDSUSXAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
385.15501768

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20FN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)CNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)CNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC)F

> <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>
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>
11  13  8
11  14  8
13  18  8
14  19  8
15  21  8
15  23  8
16  18  8
16  19  8
21  22  8
22  24  8
23  25  8
24  25  8
6  7  8
6  8  8
7  20  8
8  9  8
9  20  8

$$$$