45479748
  -OEChem-04262413292D

 53 52  0     0  0  0  0  0  0999 V2000
    9.5991    9.1200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   10.1200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    9.1200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7320    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    3.0123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5772    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8172    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 10 15  2  0  0  0  0
 11 26  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
M  CHG  2   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
45479748

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAUAAAADAjhmBYyCIBQBACoAyDyCAACAAAgAAAIiIAwANgKJKKAERCAMAAkkAAIiYeAwOAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-butenedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-but-2-enedioate;2-[(<I>E</I>)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

> <PUBCHEM_IUPAC_NAME>
(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-but-2-enedioate;2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylamine;maleate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/p-2/b20-14+;2-1-

> <PUBCHEM_IUPAC_INCHIKEY>
LFMYNZPAVPMEGP-PIDGMYBPSA-L

> <PUBCHEM_EXACT_MASS>
432.15082094

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23F3N2O6-2

> <PUBCHEM_MOLECULAR_WEIGHT>
432.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F.C(=CC(=O)[O-])C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F.C(=C\C(=O)[O-])\C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.15082094

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
17  19  8
18  21  8
19  22  8
20  21  8
20  22  8

$$$$