62327996
  -OEChem-04252423202D

 36 37  0     0  0  0  0  0  0999 V2000
    8.0622   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -2.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 36  1  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  2  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  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 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62327996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQCAAADAzhmgY//pLIFgCoAjb3bACCiCk1IiAJ2CE+bNiMJnLEvZuGeSjs0BPI+ae0QAAKAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-propoxyanilino)pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-propoxyanilino)-4-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-propoxyanilino)pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-propoxyanilino)pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-propoxyphenyl)amino]pyridine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-propoxyanilino)isonicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O3/c1-2-9-20-13-5-3-12(4-6-13)17-14-10-11(15(18)19)7-8-16-14/h3-8,10H,2,9H2,1H3,(H,16,17)(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
JFJJTBJWESPSFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
272.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
272.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC=C(C=C1)NC2=NC=CC(=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=CC=C(C=C1)NC2=NC=CC(=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  16  8
16  17  8
17  18  8
18  19  8
5  14  8
5  19  8
6  10  8
6  11  8
9  12  8
9  13  8

$$$$