9486925
  -OEChem-05052423062D

 51 53  0     0  0  0  0  0  0999 V2000
    6.4347    1.9207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    4.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    4.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646    0.8863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595    2.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    2.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    3.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    6.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6978    4.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496    4.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    5.4859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    4.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    5.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.1564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.1107    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 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  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 30  1  0  0  0  0
  8 31  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 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  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 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9486925

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQAAAAADAzh2AYzzoMABAioAiXSfAKCGAFgIhAJiABObMgNJiKEuZ+COCDkxhGK6YeQwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 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]acetic acid methyl ester

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 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]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O4S/c1-4-24-21(26)19(29-22(24)23-18-11-6-5-8-15(18)2)13-16-9-7-10-17(12-16)28-14-20(25)27-3/h5-13H,4,14H2,1-3H3/b19-13+,23-22?

> <PUBCHEM_IUPAC_INCHIKEY>
OGRPBJFCQZDZDM-LRSFCCPYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
410.13002836

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=O)C(=CC2=CC(=CC=C2)OCC(=O)OC)SC1=NC3=CC=CC=C3C

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

> <PUBCHEM_CACTVS_TPSA>
93.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.13002836

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$