27868508
  -OEChem-04252404372D

 47 49  0     0  0  0  0  0  0999 V2000
    4.7026    1.8162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6783    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    3.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    5.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577    4.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026    4.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5708    6.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    3.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105    0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7919    0.9888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2401    1.6702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741    5.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5599    6.2447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413    5.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    5.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    4.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 17  2  0  0  0  0
 11 19  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  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 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
27868508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQAAAAADAyh2AYzzoMABAioAiXSfAKCGAFgIhAJiABObMgNJiKEuZ+COCDkwhEK6YeQwIAOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O4S/c1-3-15-6-4-5-7-17(15)22-21-23(2)20(26)18(28-21)12-14-8-10-16(11-9-14)27-13-19(24)25/h4-12H,3,13H2,1-2H3,(H,24,25)/p-1/b18-12+,22-21?

> <PUBCHEM_IUPAC_INCHIKEY>
IFPNHEKBMUGBPB-NLUKZUHQSA-M

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
395.10655327

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N2O4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1N=C2N(C(=O)C(=CC3=CC=C(C=C3)OCC(=O)[O-])S2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1N=C2N(C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)[O-])/S2)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.10655327

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
15  20  8
16  22  8
16  23  8
17  21  8
20  21  8
22  25  8
23  26  8
24  25  8
24  26  8
8  15  8
8  9  8
9  17  8

$$$$