52232500
  -OEChem-05072403442D

 50 52  0     0  0  0  0  0  0999 V2000
    3.7891   -1.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    5.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -0.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    0.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4602    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    3.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412    4.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    3.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2290    5.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235    5.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046    6.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    3.1132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462    2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    2.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625    1.0094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    4.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    2.8053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967   -1.9206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    5.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    4.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    7.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1524    7.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    6.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -7.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -6.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
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 12 19  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52232500

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
483

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAUAAAADAzBngYyhpLQBACpA6VyUgCCCAAmIgAomKG+7NoNZjqEtZuUMapm1hmK6cf/7LzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-3-isoxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(3,4-dimethoxyphenyl)-<I>N</I>-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]isoxazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O5/c1-25-16-7-4-14(5-8-16)10-11-22-21(24)17-13-19(28-23-17)15-6-9-18(26-2)20(12-15)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JJXYQSFMGGLGGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
382.15287181

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CCNC(=O)C2=NOC(=C2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CCNC(=O)C2=NOC(=C2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
82.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.15287181

> <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>
1  14  8
1  7  8
10  11  8
10  12  8
11  18  8
12  19  8
13  20  8
13  22  8
14  17  8
15  17  8
18  21  8
19  21  8
20  23  8
22  25  8
23  24  8
24  25  8
7  15  8

$$$$