9486922
  -OEChem-05251301592D

 49 51  0     0  0  0  0  0  0999 V2000
    5.2395    2.2307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    1.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    3.3522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434    5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    5.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    5.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413    0.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8016    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6644    2.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    2.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    6.4502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027    4.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0545    5.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3731    5.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    4.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    6.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9538    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  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 28  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  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
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 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
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 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 24  1  0  0  0  0
 17 22  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 22  2  0  0  0  0
 20 23  1  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
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 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  END
> <PUBCHEM_COMPOUND_CID>
9486922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
641

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoNABAioAiVSdAKCGAFgIhAJiABObMgOJiKEuZ+DOCDk1hGI6YeQwAAOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O3S/c1-3-24-20(26)18(28-21(24)23-17-7-5-4-6-14(17)2)12-15-8-10-16(11-9-15)27-13-19(22)25/h4-12H,3,13H2,1-2H3,(H2,22,25)/b18-12+,23-21?

> <PUBCHEM_IUPAC_INCHIKEY>
RDKAVXIFLQKNTB-OKZFSLEBSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
395.130363

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.47474

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.130363

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$