46501805
  -OEChem-04262416522D

 49 50  0     0  0  0  0  0  0999 V2000
    8.0622    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46501805

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAYAAAADAyBmAIyxoLiBACoAyVyUACSCAAlIgAaiAE2bMgMJjbEtZuEMWhm/BHI6YeYyKCOAAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(Z)-[3-(2-ethylanilino)-1-methyl-3-oxo-propylidene]amino]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>Z</I>)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(Z)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(Z)-[4-[(2-ethylphenyl)amino]-4-oxidanylidene-butan-2-ylidene]amino]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(Z)-[3-(2-ethylanilino)-3-keto-1-methyl-propylidene]amino]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O3/c1-4-15-9-5-7-11-17(15)21-19(24)13-14(2)22-23-20(25)16-10-6-8-12-18(16)26-3/h5-12H,4,13H2,1-3H3,(H,21,24)(H,23,25)/b22-14-

> <PUBCHEM_IUPAC_INCHIKEY>
GYYJWFTTXYAQOB-HMAPJEAMSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
353.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1NC(=O)CC(=NNC(=O)C2=CC=CC=C2OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1NC(=O)C/C(=N\NC(=O)C2=CC=CC=C2OC)/C

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  15  8
11  16  8
15  16  8
18  20  8
18  22  8
20  23  8
22  24  8
23  25  8
24  25  8
7  10  8
7  8  8
8  11  8

$$$$