9587156
  -OEChem-04262422342D

 36 37  0     0  0  0  0  0  0999 V2000
    6.8671    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
9587156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
455

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUAAAADAyBmAIzzoBQRACpAibyawCCCAAkIgAoiAEmbNoMJrKEtZuAMSBkwBEI6YfayDCOCAABAAAAAAAQAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-[amino-(4-nitrophenyl)methylene]amino] 3-methoxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-methoxybenzoic acid [(Z)-[amino-(4-nitrophenyl)methylidene]amino] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-[amino-(4-nitrophenyl)methylidene]amino] 3-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-[azanyl-(4-nitrophenyl)methylidene]amino] 3-methoxybenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methoxybenzoic acid [(Z)-[amino-(4-nitrophenyl)methylene]amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O5/c1-22-13-4-2-3-11(9-13)15(19)23-17-14(16)10-5-7-12(8-6-10)18(20)21/h2-9H,1H3,(H2,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
VJBZAAZOQSCECH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
315.08552052

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
315.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(=O)ON=C(C2=CC=C(C=C2)[N+](=O)[O-])N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(=O)O/N=C(/C2=CC=C(C=C2)[N+](=O)[O-])\N

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.08552052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  16  8
10  19  8
11  14  8
12  15  8
13  14  8
13  15  8
16  17  8
17  20  8
19  21  8
20  21  8
9  11  8
9  12  8

$$$$