55312011
  -OEChem-05142410412D

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    6.0793   -3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2494    3.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327    2.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6008    4.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    2.2682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    3.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.6366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6056    6.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    4.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    7.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3893   -6.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55312011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAYAAAADATBmwYzFobABACqAiNyMACSCAIgoAAciKCujJgNZqKEsRuUMCJk3hGKqAew0JAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O3/c1-27-17-11-10-16(13-18(17)28-2)20-22-24-25(23-20)14-19(26)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,21,26)

> <PUBCHEM_IUPAC_INCHIKEY>
VQQPOZXLNDJLSE-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>
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)NCCCC3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)NCCCC3=CC=CC=C3)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>
12  15  8
12  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
5  6  8
5  7  8
6  20  8
7  8  8
8  20  8

$$$$