62329049
  -OEChem-05112408312D

 40 41  0     0  0  0  0  0  0999 V2000
    5.1350    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    4.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    4.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62329049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmgY/9pLIFACoAjd3dACCiCk1IiAJ2KE+bNiMJnLEtZuGOSjs1BPI6ae0QAAKAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(methylamino)-N-(4-propoxyphenyl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(methylamino)-N-(4-propoxyphenyl)-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(methylamino)-<I>N</I>-(4-propoxyphenyl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(methylamino)-N-(4-propoxyphenyl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(methylamino)-N-(4-propoxyphenyl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(methylamino)-N-(4-propoxyphenyl)isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O2/c1-3-10-21-14-6-4-13(5-7-14)19-16(20)12-8-9-18-15(11-12)17-2/h4-9,11H,3,10H2,1-2H3,(H,17,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KMEILIMUVGBVMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
285.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
285.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=CC=C(C=C1)NC(=O)C2=CC(=NC=C2)NC

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  12  8
11  13  8
14  17  8
14  19  8
17  18  8
19  20  8
5  18  8
5  20  8
7  10  8
7  11  8
9  12  8
9  13  8

$$$$