55402197
  -OEChem-05112405052D

 53 55  0     0  0  0  0  0  0999 V2000
    9.7165    4.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    4.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1701   -3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -5.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -5.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8505    5.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1965    0.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    1.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3874    2.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404   -0.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -0.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -3.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6246   -6.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2725    3.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1195    3.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8925    4.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8494    3.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5405    6.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -5.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -5.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55402197

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
528

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADATBmwYzFobABACqAiNyMACSCAIgoAAciKCujJgNZ6KEsRuUMCpl3hWKqAew8B4OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[5-(3-methoxyphenyl)-2-tetrazolyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

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

> <PUBCHEM_IUPAC_NAME>
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-(3-methoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-(3,4,5-trimethoxybenzyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O5/c1-27-15-7-5-6-14(10-15)20-22-24-25(23-20)12-18(26)21-11-13-8-16(28-2)19(30-4)17(9-13)29-3/h5-10H,11-12H2,1-4H3,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HIHWWGSYKPMJSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
413.16991885

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O5

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2=NN(N=N2)CC(=O)NCC3=CC(=C(C(=C3)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=NN(N=N2)CC(=O)NCC3=CC(=C(C(=C3)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.16991885

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  21  8
11  13  8
11  14  8
13  16  8
14  15  8
15  17  8
16  17  8
20  22  8
20  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  8  8
7  9  8
8  21  8
9  10  8

$$$$