21229885
  -OEChem-04232407312D

 49 51  0     0  0  0  0  0  0999 V2000
   10.7648    1.2820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -1.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    0.6239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7429    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2375    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    0.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -3.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.1874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1726   -0.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541    0.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3023    1.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0635    3.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    3.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0603    2.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 22  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 13  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 29  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  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 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21229885

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAyh2AYzxoPABAioAiVSdAKCGAFhIhAJiABObMgOJiLEuZ+HOCjk1hHY6YeQwCAOCAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(E)-(3-methyl-2-methylimino-4-oxo-thiazolidin-5-ylidene)methyl]phenoxy]-N-(p-tolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(E)-(3-methyl-2-methylimino-4-oxo-5-thiazolidinylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(E)-(4-keto-3-methyl-2-methylimino-thiazolidin-5-ylidene)methyl]phenoxy]-N-(p-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O3S/c1-14-8-10-16(11-9-14)23-19(25)13-27-17-7-5-4-6-15(17)12-18-20(26)24(3)21(22-2)28-18/h4-12H,13H2,1-3H3,(H,23,25)/b18-12+,22-21?

> <PUBCHEM_IUPAC_INCHIKEY>
JZIPSTWSXZWTJW-NLUKZUHQSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
395.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)COC2=CC=CC=C2C=C3C(=O)N(C(=NC)S3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)COC2=CC=CC=C2/C=C/3\C(=O)N(C(=NC)S3)C

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.13036271

> <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>
10  15  8
14  19  8
15  20  8
17  23  8
17  24  8
19  20  8
21  25  8
21  26  8
23  25  8
24  26  8
8  10  8
8  14  8

$$$$