6898737
  -OEChem-05221318402D

 34 35  0     0  0  0  0  0  0999 V2000
    5.4641    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  1  0  0  0  0
  2 34  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 18  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6898737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAYCAAADAjBmAQwyIBiAgCoAjXzWACSAAAkAgAaiAEgbNgIJrKAlZGAcQBk2AEI2YeYyTCeSAAAAAAAAACQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-[(4-aminobenzoyl)hydrazono]methyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-[[(4-aminophenyl)-oxomethyl]hydrazinylidene]methyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-[(4-aminophenyl)carbonylhydrazinylidene]methyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-[(4-aminobenzoyl)hydrazono]methyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O3/c16-13-7-5-11(6-8-13)14(19)18-17-9-10-1-3-12(4-2-10)15(20)21/h1-9H,16H2,(H,18,19)(H,20,21)/b17-9+

> <PUBCHEM_IUPAC_INCHIKEY>
LHLIOSSSUOVKDI-RQZCQDPDSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
283.095691

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
283.28202

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=NNC(=O)C2=CC=C(C=C2)N)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.095691

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
11  18  8
12  17  8
12  18  8
13  15  8
14  16  8
7  10  8
7  11  8
8  13  8
8  14  8
9  15  8
9  16  8

$$$$