2163223
  -OEChem-04182410062D

 48 51  0     0  0  0  0  0  0999 V2000
    7.0468    0.1003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2361    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    4.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657    2.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    3.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8977    4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3625    3.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    4.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174    4.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    5.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    2.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    2.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    5.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581    5.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    3.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    2.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    4.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    3.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701    1.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2163223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAAABwAAAHwQQAAAACAzh0A4wxIPABEiIAKVSUACCCABtIhAIiAGObMgOZjLEtbufOSjk1jHY6Ye8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-fluorophenyl)-2-[(5E)-5-[(5-morpholino-2-furyl)methylene]-2,4-dioxo-thiazolidin-3-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-fluorophenyl)-2-[(5E)-5-[[5-(4-morpholinyl)-2-furanyl]methylidene]-2,4-dioxo-3-thiazolidinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-fluorophenyl)-2-[(5<I>E</I>)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-fluorophenyl)-2-[(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-fluorophenyl)-2-[(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5E)-2,4-diketo-5-[(5-morpholino-2-furyl)methylene]thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18FN3O5S/c21-14-3-1-2-4-15(14)22-17(25)12-24-19(26)16(30-20(24)27)11-13-5-6-18(29-13)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,22,25)/b16-11+

> <PUBCHEM_IUPAC_INCHIKEY>
DCSOZAWQEHRRPW-LFIBNONCSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
431.09512002

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18FN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC=C(O2)C=C3C(=O)N(C(=O)S3)CC(=O)NC4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC=C(O2)/C=C/3\C(=O)N(C(=O)S3)CC(=O)NC4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.09512002

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  16  8
16  18  8
17  18  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  15  8
4  17  8

$$$$