9552815
  -OEChem-05142414102D

 43 45  0     0  0  0  0  0  0999 V2000
    3.7320   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 23  2  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9552815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAYCAAADATBmAQwDoBiBgCoAjHzGACSCAAkIAAaiAEmDNgMJrKGtRuCeyDkyBEIuYe6yDCOIAABAAAAAABAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(E)-[(3-hydroxybenzoyl)hydrazono]methyl]phenyl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [4-[(E)-[[(3-hydroxyphenyl)-oxomethyl]hydrazinylidene]methyl]phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(<I>E</I>)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate

> <PUBCHEM_IUPAC_NAME>
[4-[(E)-[(3-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(E)-[(3-hydroxyphenyl)carbonylhydrazinylidene]methyl]phenyl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [4-[(E)-[(3-hydroxybenzoyl)hydrazono]methyl]phenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O4/c24-18-8-4-7-17(13-18)20(25)23-22-14-15-9-11-19(12-10-15)27-21(26)16-5-2-1-3-6-16/h1-14,24H,(H,23,25)/b22-14+

> <PUBCHEM_IUPAC_INCHIKEY>
BRJIOVYIXHPUOR-HYARGMPZSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
360.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
360.4

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

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

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.11100700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
13  15  8
13  16  8
14  21  8
14  22  8
15  19  8
16  23  8
19  24  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
7  10  8
7  9  8
8  11  8
8  12  8
9  11  8

$$$$