56135271
  -OEChem-04182419412D

 51 53  0     1  0  0  0  0  0999 V2000
    2.0000   -6.1281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -7.1281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9954    0.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    2.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1281    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4131    0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.5892    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2320   -1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -0.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    6.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    5.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1428    7.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -1.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -0.9726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -1.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130   -3.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2505   -1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338   -0.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    0.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    2.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    1.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    4.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    3.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243    6.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    5.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    5.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573    4.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444    6.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    7.6297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    7.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56135271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwAQAAAADQzhmA4yxoPABACIAiVSUAKCCAAhIgAIiIBObIgOJiLE8Z+HOCjk1hHY6AeQwIAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[1-(3,4-difluorophenyl)-3-pyrrolidinyl]methyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[1-[3,4-bis(fluoranyl)phenyl]pyrrolidin-3-yl]methyl]-2-(4-ethylphenoxy)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-ethylphenoxy)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24F2N2O2/c1-2-15-3-6-18(7-4-15)27-14-21(26)24-12-16-9-10-25(13-16)17-5-8-19(22)20(23)11-17/h3-8,11,16H,2,9-10,12-14H2,1H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
LWSJSQFDZUJIAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
374.18058434

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24F2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)OCC(=O)NCC2CCN(C2)C3=CC(=C(C=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=C(C=C1)OCC(=O)NCC2CCN(C2)C3=CC(=C(C=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.18058434

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  13  8
12  14  8
13  16  8
14  17  8
16  19  8
17  19  8
20  22  8
20  23  8
21  25  8
21  26  8
22  25  8
23  26  8
7  11  3

$$$$