45527913
  -OEChem-05092415262D

 53 56  0     1  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
    6.5659   -1.1855    0.0000 C   0  0  3  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
    6.9726   -2.0991    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
    8.1482   -0.4810    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
    9.7305    0.2234    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
    3.5823   -0.8719    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
   11.3132    0.5599    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
   10.3996    0.9666    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
   13.0452    0.5599    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
   15.7112    1.0390    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
   13.0452    2.5598    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
    2.5878   -0.7674    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
    6.3137   -0.6191    0.0000 H   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
    6.9015    0.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4062   -2.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248   -2.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390   -1.8469    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
    3.6534   -3.1609    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
   10.2707    1.5730    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
   11.6423    2.3698    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
   13.0452    3.1798    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
    2.3356   -0.2010    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 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  1  0  0  0  0
 15 27  1  0  0  0  0
 15 41  1  0  0  0  0
 16 28  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45527913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
525

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAACR0AAAHgAUAAAADCzhngYyhpLQBACpA6VyUgCCCAAkIgAomKE+7NoNJjqE9ZuGOaLm1hmK6cfa//7uIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O4/c1-16(7-8-17-5-3-2-4-6-17)24-23(26)15-19-14-21(29-25-19)18-9-10-20-22(13-18)28-12-11-27-20/h2-6,9-10,13-14,16H,7-8,11-12,15H2,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
OQGIVSGEZVQVSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
392.17360725

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC1=CC=CC=C1)NC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.17360725

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  15  8
11  16  8
14  20  8
15  27  8
16  28  8
17  22  8
17  23  8
18  20  8
19  21  8
19  22  8
21  26  8
23  26  8
27  29  8
28  29  8
3  18  8
3  6  8
6  14  8
7  10  3

$$$$