55311989
  -OEChem-05102411012D

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    8.1537    0.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4627   -0.9200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9467    0.0249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9571    3.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55311989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgAIAAAADATBmwYzFocABACqAiNyMACSCAIgoAAciCCujJgNZqKEsRuUMCpkzhGKqAew0JAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2-phenylethyl)acetamide

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N5O3/c1-33-23-14-13-22(17-24(23)34-2)26-27-29-31(28-26)19-25(32)30(18-21-11-7-4-8-12-21)16-15-20-9-5-3-6-10-20/h3-14,17H,15-16,18-19H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IDPQYMPSLXWSQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
457.21138974

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CCC3=CC=CC=C3)CC4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CCC3=CC=CC=C3)CC4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.21138974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  16  8
13  17  8
14  18  8
14  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  25  8
21  25  8
22  26  8
23  26  8
27  28  8
27  29  8
28  30  8
29  32  8
30  31  8
31  32  8
5  6  8
5  7  8
6  24  8
7  8  8
8  24  8

$$$$