25252441
  -OEChem-05072406252D

 42 44  0     0  0  0  0  0  0999 V2000
    7.7331    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25252441

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAYCAAADATBmAQwBoBiBgCoAjFzEACSCAAkIAAaiAEmDNgMJ7aGtRuCeWDn6BUIuYeY/DTOIAABCAAIAABAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dihydroxy-N-[(E)-(3-phenoxyphenyl)methyleneamino]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dihydroxy-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dihydroxy-<I>N</I>-[(<I>E</I>)-(3-phenoxyphenyl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_NAME>
2,4-dihydroxy-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-bis(oxidanyl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dihydroxy-N-[(E)-(3-phenoxybenzylidene)amino]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N2O4/c23-15-9-10-18(19(24)12-15)20(25)22-21-13-14-5-4-8-17(11-14)26-16-6-2-1-3-7-16/h1-13,23-24H,(H,22,25)/b21-13+

> <PUBCHEM_IUPAC_INCHIKEY>
STXWTIMHPXCLLH-FYJGNVAPSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
348.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)C=NNC(=O)C3=C(C=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)/C=N/NC(=O)C3=C(C=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
91.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
10  16  8
11  14  8
12  14  8
13  17  8
15  22  8
15  23  8
16  21  8
17  20  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
7  11  8
7  9  8
8  12  8
8  9  8

$$$$