52914890
  -OEChem-05102408532D

 53 55  0     1  0  0  0  0  0999 V2000
    3.9979    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    8.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    8.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    7.9460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    6.7893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7988    5.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    8.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518    7.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8612    7.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    6.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    9.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    7.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    8.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042   10.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    9.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364   10.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579   10.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    6.8855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    5.5698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    6.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    4.6129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    4.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0461    8.6518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282    9.0679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    7.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986    6.8147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2248    7.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987    7.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516    6.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    6.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.6046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    7.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109   10.1811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    9.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290   11.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438   11.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  2  0  0  0  0
  5 30  1  0  0  0  0
  5 53  1  0  0  0  0
  6 30  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  2  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52914890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
501

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAGABQAAAHwAQCAAADQjBmBQwyIPAAgCIAiXSWACCAAAhAgAIiAEIdIgIYDLAlZGUIAhglADIyAcYiMCOgAAAAAAQACAAAAAAACAAQQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-pyrrolidin-1-ylphenyl)indane-1-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-pyrrolidinyl)phenyl]-2,3-dihydro-1H-indene-1-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-pyrrolidin-1-ylphenyl)-2,3-dihydro-1<I>H</I>-indene-1-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_NAME>
N-(2-pyrrolidin-1-ylphenyl)-2,3-dihydro-1H-indene-1-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-pyrrolidin-1-ylphenyl)-2,3-dihydro-1H-indene-1-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-pyrrolidinophenyl)indane-1-carboxamide;2,2,2-trifluoroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O.C2HF3O2/c23-20(17-12-11-15-7-1-2-8-16(15)17)21-18-9-3-4-10-19(18)22-13-5-6-14-22;3-2(4,5)1(6)7/h1-4,7-10,17H,5-6,11-14H2,(H,21,23);(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
XPPNPCJNBJDLFB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
420.16607709

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23F3N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
420.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=CC=CC=C2NC(=O)C3CCC4=CC=CC=C34.C(=O)(C(F)(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=CC=CC=C2NC(=O)C3CCC4=CC=CC=C34.C(=O)(C(F)(F)F)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <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>
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>
12  17  8
12  21  8
17  22  8
18  20  8
18  23  8
20  26  8
21  24  8
22  25  8
23  27  8
24  25  8
26  28  8
27  28  8
9  19  3

$$$$