41016870
  -OEChem-04262419502D

 48 50  0     0  0  0  0  0  0999 V2000
    5.5686    1.5685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024    5.9260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.9104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    4.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    0.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    0.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    1.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    2.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275    1.9793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    2.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    4.4773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    4.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    5.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -4.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 19  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 30  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 30  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
41016870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
687

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQAAAAADAzh2A4zzoMABAioAiXSfAKCGAFgIhAJiABO7MgNJiKEuZ+COCLkxhGK6YeQwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-5-thiazolidinylidene]methyl]-2-methoxyphenoxy]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>E</I>)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(E)-[3-ethyl-2-(4-fluorophenyl)imino-4-keto-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19FN2O5S/c1-3-24-20(27)18(30-21(24)23-15-7-5-14(22)6-8-15)11-13-4-9-16(17(10-13)28-2)29-12-19(25)26/h4-11H,3,12H2,1-2H3,(H,25,26)/p-1/b18-11+,23-21?

> <PUBCHEM_IUPAC_INCHIKEY>
JWRWQSQZTWDVIZ-ZCXLDBAHSA-M

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
429.09204601

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18FN2O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
429.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C(=CC2=CC(=C(C=C2)OCC(=O)[O-])OC)SC1=NC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)/C(=C\C2=CC(=C(C=C2)OCC(=O)[O-])OC)/SC1=NC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.09204601

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  17  8
15  18  8
17  19  8
18  21  8
19  20  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  28  8
26  28  8

$$$$