62329341
  -OEChem-04262417052D

 39 40  0     0  0  0  0  0  0999 V2000
    9.4651   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    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
    8.5991   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.2500    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    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 21  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  2  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62329341

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADAzhmgY/9pLIFACoAjd3dACCiCk1MiAJ2CEufNiMZvrE/ZuWOajs0BPI6ee8QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-2-(4-propoxyanilino)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-2-(4-propoxyanilino)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-2-(4-propoxyanilino)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-amino-2-(4-propoxyanilino)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2-[(4-propoxyphenyl)amino]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-2-(4-propoxyanilino)nicotinamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
VZGSZSNCBAUHRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
286.14297583

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
286.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC=C(C=C1)NC2=C(C=C(C=N2)N)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=CC=C(C=C1)NC2=C(C=C(C=N2)N)C(=O)N

> <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  17  8
13  15  8
14  16  8
17  18  8
18  20  8
4  20  8
4  8  8
7  13  8
7  14  8
8  12  8
9  15  8
9  16  8

$$$$