6433573
  -OEChem-05112409592D

 35 36  0     0  0  0  0  0  0999 V2000
    5.1350   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    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 17  2  0  0  0  0
  3 22  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  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 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6433573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAYCAAADAThmgY8jpJqFgCoAjH3XAKSiCA1IiAa2CF+bNgNJvLEtZ+GOSjkyBHL6YeUwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(E)-(pyridine-4-carbonylhydrazono)methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(E)-[[oxo(pyridin-4-yl)methyl]hydrazinylidene]methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[(<I>E</I>)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(E)-(pyridin-4-ylcarbonylhydrazinylidene)methyl]phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(E)-(isonicotinoylhydrazono)methyl]phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20)/b17-9+

> <PUBCHEM_IUPAC_INCHIKEY>
MDFXJBQEWLCGHP-RQZCQDPDSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
299.09060590

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
299.28

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)/C=N/NC(=O)C2=CC=NC=C2)OCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.09060590

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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
12  13  8
15  18  8
15  19  8
18  20  8
19  21  8
7  20  8
7  21  8
8  10  8
8  9  8
9  11  8

$$$$