56851423
  -OEChem-05072422072D

 51 54  0     1  0  0  0  0  0999 V2000
    8.6106   -2.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    0.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -0.9206    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.3426   -2.4206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9407   -0.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -0.5139    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6978   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4766   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -0.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829   -0.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.6214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -2.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893   -2.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407   -2.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959   -1.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    0.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    0.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    0.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755   -2.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    2.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    3.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785   -3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9396   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3426    0.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7456   -2.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4776   -0.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9407   -1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 28  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 23  2  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  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 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56851423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADCzBmgQ8hpNIFACoAjF3VACCiCA1IiAI2CE+bNgMJvrE9ZuOOajkwBHI6ceY1YIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-[4-[(2-phenyl-1-pyrrolidinyl)methyl]phenoxy]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[4-[(2-phenylpyrrolidino)methyl]phenoxy]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O2/c24-23(27)19-10-13-22(25-15-19)28-20-11-8-17(9-12-20)16-26-14-4-7-21(26)18-5-2-1-3-6-18/h1-3,5-6,8-13,15,21H,4,7,14,16H2,(H2,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
WZVUQWRQADDXOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
373.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

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

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

> <PUBCHEM_CACTVS_TPSA>
68.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  20  8
16  21  8
17  19  8
18  19  8
20  22  8
21  22  8
23  24  8
24  25  8
25  26  8
26  27  8
4  23  8
4  27  8
6  11  3

$$$$