1813204
  -OEChem-05102403142D

 53 56  0     0  0  0  0  0  0999 V2000
    6.3776    2.9615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    5.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    4.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    3.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    5.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    5.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    5.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    6.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    5.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    6.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    5.7364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758    3.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    5.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    5.0488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    6.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    6.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  2  0  0  0  0
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  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
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 19 23  2  0  0  0  0
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 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
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 25 30  1  0  0  0  0
 25 46  1  0  0  0  0
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 26 47  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1813204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAyh2AYzxoPABAioAiVSdAKCGAFhIhAJiABObMgOJiLEuZ+HOCjk1hHY6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(Z)-(3-methyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(Z)-(3-methyl-4-oxo-2-phenylimino-5-thiazolidinylidene)methyl]phenoxy]-N-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>Z</I>)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-<I>N</I>-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenylacetamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(Z)-(4-keto-3-methyl-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N3O3S/c1-28-24(30)22(32-25(28)27-20-10-6-3-7-11-20)16-18-12-14-21(15-13-18)31-17-23(29)26-19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,26,29)/b22-16-,27-25?

> <PUBCHEM_IUPAC_INCHIKEY>
HZRGEBLDRWVLAF-MTTLQMSQSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
443.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)SC1=NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)/C(=C/C2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)/SC1=NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  17  8
14  18  8
15  17  8
15  18  8
19  23  8
19  24  8
22  25  8
22  26  8
23  27  8
24  28  8
25  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  32  8
9  13  8
9  14  8

$$$$