132326966
  -OEChem-06192423302D

 35 36  0     1  0  0  0  0  0999 V2000
    2.0000   -3.9920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.9920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.9920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    3.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0080    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0878    2.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5469    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000    1.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621    4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    2.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    1.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    0.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    0.8480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810    0.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    4.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    5.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    5.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHwAQAAAADCjBmBQwwIPAAACIAiVSUACCAAAhAgAIiIAIZMgIYCLA0ZGUIAhglgDIyIcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[4-(trifluoromethyl)phenyl]-3-pyrrolidinyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15F3N2O/c1-2-13(20)18-11-7-8-19(9-11)12-5-3-10(4-6-12)14(15,16)17/h2-6,11H,1,7-9H2,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CHOVYLORGBRGCR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
284.11364759

> <PUBCHEM_MOLECULAR_FORMULA>
C14H15F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
284.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CCN(C1)C2=CC=C(C=C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CCN(C1)C2=CC=C(C=C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.11364759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  8
11  13  8
12  15  8
13  16  8
15  17  8
16  17  8
7  6  3

$$$$
