45527909
  -OEChem-04242401272D

 47 50  0     1  0  0  0  0  0999 V2000
   13.2229    0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2229    2.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6263   -0.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -0.6242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -0.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.4332    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9890   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5969    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537    0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3289    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7309    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3289    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4629    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1289    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1289    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5969    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4629    2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -0.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    0.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5964    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8239   -2.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425   -2.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567   -2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4629   -0.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6884    1.3253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3380    0.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7398    0.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7398    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4629    2.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.5348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.2558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.0549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
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  7 28  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
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 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
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 15 22  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45527909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAACR0AAAHgAUAAAADCzhngYyhpLQBACpA6VyUgCCCAAkIgAomKE+7NoNJjqE9ZuGOarm1hmK6cfa//7uIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O4/c1-14(15-5-3-2-4-6-15)22-21(24)13-17-12-19(27-23-17)16-7-8-18-20(11-16)26-10-9-25-18/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
SDRDBFBGEVFKFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
364.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
364.4

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

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

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
13  18  8
14  18  8
15  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
3  13  8
3  6  8
6  14  8
7  12  3
8  23  8
8  24  8
9  17  8
9  21  8

$$$$