9486923
  -OEChem-05112407012D

 47 49  0     0  0  0  0  0  0999 V2000
    6.4347    1.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3238    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.0126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    1.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    5.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    4.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    5.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646    0.6363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967    1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595    2.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    2.0815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    2.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    5.8902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6978    4.0027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496    4.6841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    5.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    4.2409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    5.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.4064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.7161    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 10  2  0  0  0  0
  3 20  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  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  2  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  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>
9486923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQAAAAADAzh2AYzzoMABAioAiXSfAKCGAFgIhAJiABObMgNJiKEuZ+COCDkxhGK6YeQwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[(E)-[3-ethyl-2-(o-tolylimino)-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[(E)-[3-ethyl-4-keto-2-(o-tolylimino)thiazolidin-5-ylidene]methyl]phenoxy]acetate

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

> <PUBCHEM_IUPAC_INCHIKEY>
APPXKPJVUFRMRM-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>
CCN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)[O-])SC1=NC3=CC=CC=C3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=O)/C(=C\C2=CC(=CC=C2)OCC(=O)[O-])/SC1=NC3=CC=CC=C3C

> <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>
14  17  8
14  18  8
15  16  8
15  19  8
16  21  8
17  20  8
18  23  8
19  25  8
20  24  8
21  26  8
23  24  8
25  26  8

$$$$