56351946
  -OEChem-05112420192D

 49 51  0     0  0  0  0  0  0999 V2000
    2.0000   -6.0646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213   -7.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -4.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    6.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -5.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    6.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -5.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -3.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -6.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    5.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    6.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -5.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -5.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -4.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -4.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -7.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -7.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517   -2.4182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -2.4182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -0.9182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    0.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    1.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    3.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    3.5818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    4.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6574    5.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    7.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    6.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  2  0  0  0  0
  6 30  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 39  1  0  0  0  0
  9 30  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56351946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzl2AawxoPABAiIAiVSUAKCCABhIhAIiABObMgOJiLEsZ+HOCjk1jHI6YeQwAAOKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[4-(2-amino-2-oxo-ethoxy)phenyl]-N-[4-[(2,4-dioxothiazolidin-3-yl)methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[4-[(2,4-dioxo-3-thiazolidinyl)methyl]phenyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[4-(2-amino-2-oxoethoxy)phenyl]-<I>N</I>-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[4-(2-azanyl-2-oxidanylidene-ethoxy)phenyl]-N-[4-[[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]methyl]phenyl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-(2-amino-2-keto-ethoxy)phenyl]-N-[4-[(2,4-diketothiazolidin-3-yl)methyl]phenyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O5S/c22-18(25)12-29-17-8-3-14(4-9-17)5-10-19(26)23-16-6-1-15(2-7-16)11-24-20(27)13-30-21(24)28/h1-10H,11-13H2,(H2,22,25)(H,23,26)/b10-5+

> <PUBCHEM_IUPAC_INCHIKEY>
FQUIEZONNBOGDL-BJMVGYQFSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
425.10454189

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)N(C(=O)S1)CC2=CC=C(C=C2)NC(=O)C=CC3=CC=C(C=C3)OCC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)N(C(=O)S1)CC2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)OCC(=O)N

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.10454189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
11  13  8
11  14  8
13  18  8
14  19  8
17  18  8
17  19  8
21  24  8
21  25  8
24  27  8
25  28  8
26  27  8
26  28  8

$$$$