53383615
  -OEChem-05102418592D

 48 49  0     0  0  0  0  0  0999 V2000
   11.0369   -2.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3735    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -1.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   -2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -2.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768   -1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369   -1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5369   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4029    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4029    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2689    1.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1825    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8516    2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3516    3.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -2.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280   -2.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -1.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -1.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   -1.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940   -1.3443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -3.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -3.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -2.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -2.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -1.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -2.0645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -0.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2882   -0.9842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600   -3.6628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -3.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -2.2167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -3.3960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724   -3.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    1.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3114    0.8997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4682    2.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    3.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAAB4AAAHgAEAAAADAyhngIyhJAQBECpA6xywgCCCAAmIAAomCGmTNoMJrqEtRqCGaCmwBkI6cebyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(2-furyl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(2-furanyl)-1-(4-nonyl-3-isoxazolyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(furan-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(E)-3-(furan-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(furan-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(2-furyl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25NO3/c1-2-3-4-5-6-7-8-10-16-15-23-20-19(16)18(21)13-12-17-11-9-14-22-17/h9,11-15H,2-8,10H2,1H3/b13-12+

> <PUBCHEM_IUPAC_INCHIKEY>
PRSFFAWGKVRCJI-OUKQBFOZSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
315.18344366

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
315.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC1=CON=C1C(=O)C=CC2=CC=CO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC1=CON=C1C(=O)/C=C/C2=CC=CO2

> <PUBCHEM_CACTVS_TPSA>
56.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.18344366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  16  8
1  4  8
13  15  8
13  16  8
20  21  8
21  22  8
22  23  8
3  20  8
3  23  8
4  15  8

$$$$