45527912
  -OEChem-04192420542D

 50 53  0     0  0  0  0  0  0999 V2000
   14.8052    0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8052    2.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086   -0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5549   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -0.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2305   -0.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7360    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9112    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0452    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7112    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3996    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7112    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0452    2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -0.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0141   -0.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -2.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -1.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9015    0.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9069    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0452   -0.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9203    0.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3221    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3221    1.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9203    2.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2707    1.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423    2.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0452    3.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -0.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -3.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -0.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 24  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 43  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45527912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAACR0AAAHgAUAAAADAzhngYwhpLQBACpA6VyUgCCCAAkIgAomKE+7NoNJjqE9ZuGOaLm1hmK6cfa//7uIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]-N-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isoxazolyl]-N-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-<I>N</I>-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-N-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-N-(3-phenylpropyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]-N-(3-phenylpropyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O4/c25-22(23-10-4-7-16-5-2-1-3-6-16)15-18-14-20(28-24-18)17-8-9-19-21(13-17)27-12-11-26-19/h1-3,5-6,8-9,13-14H,4,7,10-12,15H2,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
COCGMRBKZRGGHB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
378.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)CC(=O)NCCCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)CC(=O)NCCCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.15795719

> <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>
10  24  8
10  25  8
11  17  8
11  22  8
12  14  8
12  17  8
14  23  8
15  20  8
16  20  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
3  15  8
3  6  8
6  16  8

$$$$