53451410
  -OEChem-04262419282D

 50 52  0     0  0  0  0  0  0999 V2000
    7.2437    0.6740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    2.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9193    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.2832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    4.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    3.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263   -0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1330   -1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7153   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1275   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8673    4.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335    2.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2502    3.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049    4.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8907    5.4857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721    5.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    4.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    3.8364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    3.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -0.3451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    0.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   -1.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -0.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797   -1.9944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53451410

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQAAAAADQzh2AYzzoMABAioAiXSfAKCGAFgIhAJiABObMgNJiKEuZ+GOCDkxhGK6YeQwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[(3-isobutyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[[3-(2-methylpropyl)-4-oxo-2-phenylimino-5-thiazolidinylidene]methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-[[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[(3-isobutyl-4-keto-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O4S/c1-15(2)13-24-21(27)19(29-22(24)23-17-8-4-3-5-9-17)12-16-7-6-10-18(11-16)28-14-20(25)26/h3-12,15H,13-14H2,1-2H3,(H,25,26)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
VNIPCYGKZHHDAD-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
409.12220333

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N2O4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)[O-])SC1=NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)[O-])SC1=NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.12220333

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  1
16  18  8
16  19  8
17  22  8
17  23  8
18  20  8
19  21  8
20  24  8
21  24  8
22  25  8
23  26  8
25  27  8
26  27  8

$$$$