46969866
  -OEChem-04262412472D

 57 60  0     0  0  0  0  0  0999 V2000
    3.5827    6.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.3988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -4.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    4.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -4.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -6.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -5.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -4.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -5.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -6.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -6.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -3.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -4.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -6.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -5.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    4.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    4.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    4.0186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    4.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    3.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    2.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    6.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    5.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    5.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    6.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -3.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -4.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -3.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778   -0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 23  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  2  0  0  0  0
  6 21  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46969866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAABwAAAHgAQAAAADAzhmgY99pPIFACoAjd3dACCiCk1IiAJ2CE+bNiOJnLEvZuHOSju1BvY6aeUUAMKAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(2-morpholinoethoxy)phenyl]-2-pyrrolidin-1-yl-pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[2-(4-morpholinyl)ethoxy]phenyl]-2-(1-pyrrolidinyl)-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(2-morpholin-4-ylethoxy)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2-morpholin-4-ylethoxy)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(2-morpholin-4-ylethoxy)phenyl]-2-pyrrolidin-1-yl-pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(2-morpholinoethoxy)phenyl]-2-pyrrolidino-isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N4O3/c27-22(18-6-7-23-21(16-18)26-8-1-2-9-26)24-19-4-3-5-20(17-19)29-15-12-25-10-13-28-14-11-25/h3-7,16-17H,1-2,8-15H2,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DPVYTGBGDYXYKS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
396.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=NC=CC(=C2)C(=O)NC3=CC(=CC=C3)OCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=NC=CC(=C2)C(=O)NC3=CC(=CC=C3)OCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
66.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  19  8
19  20  8
20  22  8
21  22  8
24  26  8
24  27  8
25  26  8
25  28  8
27  29  8
28  29  8
6  12  8
6  21  8

$$$$