24791991
  -OEChem-05072401072D

 53 55  0     0  0  0  0  0  0999 V2000
    7.9489    4.4259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    5.4259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9489    4.4259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    0.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168    1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -3.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2329   -3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -4.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681   -1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -5.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3508   -0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2168    0.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    3.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8149    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8149    2.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    4.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687   -2.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -3.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0926   -1.3685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -2.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -1.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -4.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -4.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435   -3.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -3.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -4.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -4.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -5.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -5.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -5.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359   -4.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -1.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289   -0.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274    0.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    3.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    0.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519    1.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519    3.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24791991

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHwAEAAAADIzhnhYwhpMQBACpA6VyUgKCCAAmIgAomCH+bNoNZjqEtZ+WOajmxhmK6ce/1BIOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,2-diallylpyrrolidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazol-3-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2,2-bis(prop-2-enyl)-1-pyrrolidinyl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-3-isoxazolyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,2-bis(prop-2-enyl)pyrrolidin-1-yl]-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,2-diallylpyrrolidino)-[5-[[3-(trifluoromethyl)phenoxy]methyl]isoxazol-3-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23F3N2O3/c1-3-9-21(10-4-2)11-6-12-27(21)20(28)19-14-18(30-26-19)15-29-17-8-5-7-16(13-17)22(23,24)25/h3-5,7-8,13-14H,1-2,6,9-12,15H2

> <PUBCHEM_IUPAC_INCHIKEY>
WBRGPVDXYGZQNI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
420.16607709

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC1(CCCN1C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC1(CCCN1C(=O)C2=NOC(=C2)COC3=CC=CC(=C3)C(F)(F)F)CC=C

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.16607709

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
18  21  8
21  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
5  22  8
5  8  8
8  18  8

$$$$