62872655
  -OEChem-05112423252D

 40 41  0     0  0  0  0  0  0999 V2000
    3.7320   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  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>
62872655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzBmgY/9pLIFACoAjd3dACCiCk1IiAJ2KE+bNiMJnLEvZuEMShs1BPI6ae0wBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(ethylamino)-N-(4-methoxy-2-methyl-phenyl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(ethylamino)-N-(4-methoxy-2-methylphenyl)-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(ethylamino)-<I>N</I>-(4-methoxy-2-methylphenyl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(ethylamino)-N-(4-methoxy-2-methylphenyl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(ethylamino)-N-(4-methoxy-2-methyl-phenyl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(ethylamino)-N-(4-methoxy-2-methyl-phenyl)isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O2/c1-4-17-15-10-12(7-8-18-15)16(20)19-14-6-5-13(21-3)9-11(14)2/h5-10H,4H2,1-3H3,(H,17,18)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
GLYCXNQGSJUCHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
285.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
285.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC1=NC=CC(=C1)C(=O)NC2=C(C=C(C=C2)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC1=NC=CC(=C1)C(=O)NC2=C(C=C(C=C2)OC)C

> <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  13  8
12  13  8
14  16  8
18  19  8
5  14  8
5  19  8
6  10  8
6  7  8
7  9  8
8  16  8
8  18  8
9  12  8

$$$$