52914880
  -OEChem-05052414242D

 52 53  0     1  0  0  0  0  0999 V2000
    2.7072    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    7.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    6.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    7.9860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016    7.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    8.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707    6.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    9.4860    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8163    4.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    8.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823    5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    9.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    9.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    9.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   11.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804   10.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    6.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    8.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    8.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    6.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    6.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    7.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    8.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134    5.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    8.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    6.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6823   10.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163    4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193    5.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   10.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   10.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    9.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114   11.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    8.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   12.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174    9.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8174   11.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5 29  1  0  0  0  0
  5 52  1  0  0  0  0
  6 29  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52914880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwAQCAAADQjBmBQyyIPAAgCIAiXSWACCAAAhAgAIiAEIdIgIYDLAlZGUIAhglADIyAcYiMCOgAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenyl-N-(2-pyrrolidin-1-ylphenyl)propanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-N-[2-(1-pyrrolidinyl)phenyl]propanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenyl-<I>N</I>-(2-pyrrolidin-1-ylphenyl)propanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
2-phenyl-N-(2-pyrrolidin-1-ylphenyl)propanamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenyl-N-(2-pyrrolidin-1-ylphenyl)propanamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenyl-N-(2-pyrrolidinophenyl)propionamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O.C2HF3O2/c1-15(16-9-3-2-4-10-16)19(22)20-17-11-5-6-12-18(17)21-13-7-8-14-21;3-2(4,5)1(6)7/h2-6,9-12,15H,7-8,13-14H2,1H3,(H,20,22);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
VBMIGIZANGETMC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
408.16607709

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)C(=O)NC2=CC=CC=C2N3CCCC3.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.16607709

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  16  8
15  18  8
16  20  8
17  22  3
18  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$