45527914
  -OEChem-05102410292D

 46 48  0     0  0  0  0  0  0999 V2000
   13.4039    0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4039    2.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074   -0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -0.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8292   -0.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7779    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5100    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5100    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3100    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3100    2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7779    2.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410   -0.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128   -0.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396   -2.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937   -1.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219   -1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -1.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -1.5137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    0.1899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774    0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -2.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -3.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -2.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440   -0.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8694    1.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5190    0.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208    1.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5190    2.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    3.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
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 14 38  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45527914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAACRwAAAHgAUAAAADAzhngYyhpLQBACpA6VyUgCCCAAkIgAomKE+7NoNJjqE9ZuGOaLm1hmK6cfa//7uIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O4/c1-2-3-4-7-19-18(21)12-14-11-16(24-20-14)13-5-6-15-17(10-13)23-9-8-22-15/h5-6,10-11H,2-4,7-9,12H2,1H3,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
OXEVFLXQVMYTDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
330.15795719

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC(=O)CC1=NOC(=C1)C2=CC3=C(C=C2)OCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC(=O)CC1=NOC(=C1)C2=CC3=C(C=C2)OCCO3

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.15795719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  19  8
11  23  8
13  16  8
13  19  8
16  24  8
17  20  8
18  20  8
23  24  8
3  17  8
3  6  8
6  18  8

$$$$