63759631
  -OEChem-05122423052D

 39 40  0     0  0  0  0  0  0999 V2000
    5.1350   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  2  0  0  0  0
  6 20  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63759631

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmgY/9pLIFACoAjd3dACCiCk1IiAJ2KE+bNiMJvrE/ZuGOaju0BPI6ee4wSAOAEAAQAAIAAAAgACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(aminomethyl)-4-ethoxy-anilino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(aminomethyl)-4-ethoxyanilino]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(aminomethyl)-4-ethoxyanilino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[3-(aminomethyl)-4-ethoxyanilino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[3-(aminomethyl)-4-ethoxy-phenyl]amino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(aminomethyl)-4-ethoxy-anilino]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O2/c1-2-21-13-6-5-11(8-10(13)9-16)19-15-12(14(17)20)4-3-7-18-15/h3-8H,2,9,16H2,1H3,(H2,17,20)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JBWHGBOZVPFNEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
286.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
286.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)NC2=C(C=CC=N2)C(=O)N)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)NC2=C(C=CC=N2)C(=O)N)CN

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.14297583

> <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>
12  13  8
14  15  8
15  17  8
17  19  8
19  21  8
5  14  8
5  21  8
7  10  8
7  9  8
8  10  8
8  12  8
9  13  8

$$$$