46494969
  -OEChem-05122402402D

 33 33  0     0  0  0  0  0  0999 V2000
    7.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
46494969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAcAAAADAihmAIyyIByRACpAyXyWwSSAAAkAgA6iAEQZMoIIDKAlZGCIQBgiAAIyYcciACOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (2E)-2-[(3-nitrobenzoyl)hydrazono]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-2-[[(3-nitrophenyl)-oxomethyl]hydrazinylidene]propanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (2<I>E</I>)-2-[(3-nitrobenzoyl)hydrazinylidene]propanoate

> <PUBCHEM_IUPAC_NAME>
ethyl (2E)-2-[(3-nitrobenzoyl)hydrazinylidene]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (2E)-2-[(3-nitrophenyl)carbonylhydrazinylidene]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-2-[(3-nitrobenzoyl)hydrazono]propionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N3O5/c1-3-20-12(17)8(2)13-14-11(16)9-5-4-6-10(7-9)15(18)19/h4-7H,3H2,1-2H3,(H,14,16)/b13-8+

> <PUBCHEM_IUPAC_INCHIKEY>
CGQPRTRGUHORDL-MDWZMJQESA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
279.08552052

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
279.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(=NNC(=O)C1=CC(=CC=C1)[N+](=O)[O-])C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C(=N/NC(=O)C1=CC(=CC=C1)[N+](=O)[O-])/C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.08552052

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  11  8
11  13  8
12  15  8
13  15  8
9  10  8
9  12  8

$$$$