21215037
  -OEChem-05102414242D

 56 58  0     0  0  0  0  0  0999 V2000
    5.5686    2.1262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    3.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    3.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737    5.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    5.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    4.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    0.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986    1.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7237    4.4563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3686    4.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    1.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    2.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275    2.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    6.3456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1190    3.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401    5.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259    6.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    6.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8257    6.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    4.6964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.9760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
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  3 29  1  0  0  0  0
  4 23  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 24  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 26  1  0  0  0  0
 19 40  1  0  0  0  0
 20 27  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
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 22 28  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21215037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoNABAioAiVSdAKCGAFgIhAJiABO7MgPJiKEuZ+DOCLk1hGK6YeQwJAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O4S/c1-4-16-8-6-7-9-17(16)25-23-26(5-2)22(28)20(31-23)13-15-10-11-18(19(12-15)29-3)30-14-21(24)27/h6-13H,4-5,14H2,1-3H3,(H2,24,27)/b20-13+,25-23?

> <PUBCHEM_IUPAC_INCHIKEY>
XDLJSTXCPFOWTF-UFDKDONYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
439.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=CC=C1N=C2N(C(=O)C(=CC3=CC(=C(C=C3)OCC(=O)N)OC)S2)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC=CC=C1N=C2N(C(=O)/C(=C\C3=CC(=C(C=C3)OCC(=O)N)OC)/S2)CC

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  14  8
13  19  8
14  20  8
17  21  8
17  22  8
19  26  8
20  27  8
21  23  8
22  28  8
23  25  8
25  28  8
26  27  8

$$$$