2136948
  -OEChem-05231320442D

 47 49  0     0  0  0  0  0  0999 V2000
    6.3776    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    3.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924    5.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    3.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    3.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    4.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    4.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8816    0.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144    1.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758    2.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    3.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    3.5066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    5.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.5914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0090    5.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  1  0  0  0  0
  5 46  1  0  0  0  0
  6 29  1  0  0  0  0
  6 47  1  0  0  0  0
  7 29  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 27 29  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2136948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQACAAADAyh2AYzzoMABgioAiXSfAKCGAFhIhAJiABO7MgNJiLGuZ+GeCrkwBFL+YewwBAOIEABAAAAQABAgAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(Z)-[2-(4-hydroxy-N-methyl-anilino)-4-oxo-thiazol-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(Z)-[2-(4-hydroxy-N-methylanilino)-4-oxo-5-thiazolylidene]methyl]-2-methoxyphenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-[(Z)-[2-(4-hydroxy-N-methylanilino)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(Z)-[2-[(4-hydroxyphenyl)-methyl-amino]-4-oxidanylidene-1,3-thiazol-5-ylidene]methyl]-2-methoxy-phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(Z)-[2-(4-hydroxy-N-methyl-anilino)-4-keto-2-thiazolin-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O6S/c1-22(13-4-6-14(23)7-5-13)20-21-19(26)17(29-20)10-12-3-8-15(16(9-12)27-2)28-11-18(24)25/h3-10,23H,11H2,1-2H3,(H,24,25)/b17-10-

> <PUBCHEM_IUPAC_INCHIKEY>
CRLDQDHNCBSYMG-YVLHZVERSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
414.088557

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.43172

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)O)C2=NC(=O)C(=CC3=CC(=C(C=C3)OCC(=O)O)OC)S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)O)C2=NC(=O)/C(=C/C3=CC(=C(C=C3)OCC(=O)O)OC)/S2

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.088557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
11  15  8
11  17  8
15  16  8
16  18  8
17  22  8
18  22  8
20  24  8
21  25  8
24  26  8
25  26  8

$$$$