9486921
  -OEChem-05122416142D

 49 51  0     0  0  0  0  0  0999 V2000
    6.4347    1.8257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    1.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0507    5.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330    4.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    4.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0562    5.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646    0.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967    1.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595    2.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    2.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9851    3.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    6.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6978    4.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496    4.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    5.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    4.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918    5.8758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4788    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  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
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  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
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 17 19  1  0  0  0  0
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 19 23  2  0  0  0  0
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 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
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 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>
9486921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
649

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoNABAioAiVSdAKCGAFgIhAJiABObMgOJiKEuZ+DOCDk1hGI6YeQwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[(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)23-17-10-5-4-7-14(17)2)12-15-8-6-9-16(11-15)27-13-19(22)25/h4-12H,3,13H2,1-2H3,(H2,22,25)/b18-12+,23-21?

> <PUBCHEM_IUPAC_INCHIKEY>
XMTDJEXIHOIQFF-OKZFSLEBSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
395.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.13036271

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  8
13  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

$$$$