52937413
  -OEChem-05072412572D

 39 41  0     0  0  0  0  0  0999 V2000
    7.2437    3.9588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    6.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    4.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.5680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    6.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 20  2  0  0  0  0
  6 23  2  0  0  0  0
  7 27  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 35  1  0  0  0  0
  9 23  1  0  0  0  0
  9 27  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52937413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAyh2AowxoLABAiIAiVSUAKCCABhIhAIiABGbMgOJiLEsZ+HOCjk1DHY6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-5-thiazolidinylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3,4-difluorophenyl)-2-[4-[(<I>Z</I>)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3,4-bis(fluoranyl)phenyl]-2-[4-[(Z)-[2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3,4-difluorophenyl)-2-[4-[(Z)-(2,4-diketothiazolidin-5-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12F2N2O4S/c19-13-6-3-11(8-14(13)20)21-16(23)9-26-12-4-1-10(2-5-12)7-15-17(24)22-18(25)27-15/h1-8H,9H2,(H,21,23)(H,22,24,25)/b15-7-

> <PUBCHEM_IUPAC_INCHIKEY>
HZIIRXYRFKZXAC-CHHVJCJISA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
390.04858437

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12F2N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=C2C(=O)NC(=O)S2)OCC(=O)NC3=CC(=C(C=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C\2/C(=O)NC(=O)S2)OCC(=O)NC3=CC(=C(C=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.04858437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
10  13  8
11  14  8
11  15  8
12  14  8
13  15  8
19  21  8
19  22  8
21  24  8
22  25  8
24  26  8
25  26  8

$$$$