56655502
  -OEChem-05032423012D

 52 55  0     1  0  0  0  0  0999 V2000
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    2.0000    0.7094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2906    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    4.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -3.8784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6962   -4.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   -4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1641   -2.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1152   -2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8583   -2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436   -4.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313   -5.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -4.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -4.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7610   -5.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -3.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207   -4.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -1.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705   -4.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034   -2.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2441   -1.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4480   -2.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 30  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 30  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 19  2  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56655502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
569

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHwAQAAAADCzBmAwwBoNABACIAiFSEACCCAAkIAAIiAEODMgMJjKEtRuGOSjkwBGIqYeY3ILOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)-1-pyrrolidinyl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-fluoro-4-[4-[[(2<I>S</I>)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_NAME>
3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-fluoranyl-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-fluoro-4-[4-[[(2S)-2-(3-fluorophenyl)pyrrolidino]methyl]phenoxy]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22F2N2O2/c25-19-4-1-3-17(13-19)22-5-2-12-28(22)15-16-6-9-20(10-7-16)30-23-11-8-18(24(27)29)14-21(23)26/h1,3-4,6-11,13-14,22H,2,5,12,15H2,(H2,27,29)/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WHHMECUDUQRPJT-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
408.16493427

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22F2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)F)C4=CC(=CC=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H](N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)F)C4=CC(=CC=C4)F

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.16493427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  14  8
12  15  8
13  16  8
13  17  8
14  18  8
15  19  8
16  21  8
17  22  8
18  20  8
19  20  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
7  12  6

$$$$