45527908
  -OEChem-05122420352D

 47 50  0     0  0  0  0  0  0999 V2000
   14.2174    0.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2174    2.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208   -0.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671   -1.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -0.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6427   -0.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3235    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3235    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7254    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1235    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1235    1.7284    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
    9.1427   -0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5914    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8118    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -1.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604   -0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.2242    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
    2.0000   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574   -0.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325    0.1031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7343    0.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7343    1.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3325    2.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191    0.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909    0.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0545    2.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4574    2.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -2.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    1.2208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137   -0.1624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -2.8087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.6393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    0.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.5031    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
    1.9352   -1.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 21  2  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 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
M  END
> <PUBCHEM_COMPOUND_CID>
45527908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA0YIAAAAAAAACR0AAAHgAUAAAADAzhngYyhpLQBACpA6VyUgCCCAAkIgAomKE+7NoNJjqE9ZuGOarm1hmK6cfa//7uYAABAAAAQADAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
GRGAUAMFMZZYNP-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>
CC1=CC=C(C=C1)CNC(=O)CC2=NOC(=C2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CNC(=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>
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  19  8
15  19  8
16  17  8
20  22  8
20  23  8
22  25  8
23  26  8
24  25  8
24  26  8
3  10  8
3  6  8
6  15  8
7  11  8
7  16  8
8  11  8
8  9  8
9  17  8

$$$$