53345772
  -OEChem-05072414162D

 41 42  0     0  0  0  0  0  0999 V2000
    8.0622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 O   0  0  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
    5.4641    0.0000    0.0000 N   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    3.0000    0.0000 C   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
    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
    5.4641    4.0000    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
    6.3301    4.5000    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
    8.9282    3.0000    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
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3100    0.0000 H   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
    4.9272    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    3.4750    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
    6.0010   -0.3100    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
    9.4842    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    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 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53345772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAYAAAADAThmAYyBoBiBACIAqFWUAKCCAAkIAIaqIFGDMgMJjaEtR+COWDm4BEIqYeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethoxy-N'-[(E)-(3-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethoxy-N'-[(E)-(3-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]benzohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethoxy-<I>N</I>&apos;-[(<I>E</I>)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide

> <PUBCHEM_IUPAC_NAME>
2-ethoxy-N'-[(E)-(3-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethoxy-N'-[(E)-(3-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethoxy-N'-[(E)-(4-keto-3-methoxy-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O4/c1-3-23-15-7-5-4-6-13(15)17(21)19-18-11-12-8-9-14(20)16(10-12)22-2/h4-11,18H,3H2,1-2H3,(H,19,21)/b12-11+

> <PUBCHEM_IUPAC_INCHIKEY>
VTFJDMBOPKPDQU-VAWYXSNFSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
314.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
314.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1C(=O)NNC=C2C=CC(=O)C(=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1C(=O)NN/C=C/2\C=CC(=O)C(=C2)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.12665706

> <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  13  8
12  15  8
13  15  8
7  10  8
7  8  8
8  12  8

$$$$