9485945
  -OEChem-04192411512D

 46 48  0     0  0  0  0  0  0999 V2000
    7.8376    0.0685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    4.4260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -2.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3158   -0.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2225    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3103   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    0.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8981    0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6347    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402    1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0524    2.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592    3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1394   -1.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675   -0.9659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3997   -0.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2625    0.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    0.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -4.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581    2.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    4.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358    2.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 28  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
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 17 20  1  0  0  0  0
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 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9485945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAzh2A4zxoNABAioAiVSdAKCGAFgIhAJiABObMgOJiKEuZ+DOCDk1hGI6YeQwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18FN3O3S/c1-2-24-19(26)17(28-20(24)23-15-9-7-14(21)8-10-15)11-13-5-3-4-6-16(13)27-12-18(22)25/h3-11H,2,12H2,1H3,(H2,22,25)/b17-11+,23-20?

> <PUBCHEM_IUPAC_INCHIKEY>
CKYIRAXWJFOCMB-DJCXZETLSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
399.10529078

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C(=CC2=CC=CC=C2OCC(=O)N)SC1=NC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)/C(=C\C2=CC=CC=C2OCC(=O)N)/SC1=NC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.10529078

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14  16  8
14  17  8
16  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  21  8
22  25  8
23  26  8
25  27  8
26  27  8

$$$$