9485834
  -OEChem-04262407552D

 43 45  0     0  0  0  0  0  0999 V2000
    5.2395    1.8785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    6.2360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    1.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    3.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434    4.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    3.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    4.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    5.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474    0.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3288    1.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7770    1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    4.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    3.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    6.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    4.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -4.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -6.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  2  0  0  0  0
  5 27  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 27  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9485834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHwQQAAAADAyh2A4zxoNABAioAiVSdAKCGAFgIhAJiABObMgOJiKEuZ+DOCDk0hEI6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16FN3O3S/c1-23-18(25)16(27-19(23)22-14-6-4-13(20)5-7-14)10-12-2-8-15(9-3-12)26-11-17(21)24/h2-10H,11H2,1H3,(H2,21,24)/b16-10+,22-19?

> <PUBCHEM_IUPAC_INCHIKEY>
CGOWRAFGKJOTBG-BTWTVLLVSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
385.08964072

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
385.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)N)SC1=NC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)/C(=C\C2=CC=C(C=C2)OCC(=O)N)/SC1=NC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.08964072

> <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>
12  15  8
12  16  8
15  18  8
16  19  8
17  18  8
17  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  26  8
24  26  8

$$$$