4514655
  -OEChem-06191321592D

 46 49  0     0  0  0  0  0  0999 V2000
    4.5981    5.4819    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.5569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396   -0.7032    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676   -1.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -4.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7598   -0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -0.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    3.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -2.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -2.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    1.3011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -3.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -3.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    3.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    4.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916   -1.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647   -2.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7116   -3.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557   -6.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -5.7919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757   -4.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  3  0  0  0
 12 18  1  0  0  0  0
 13 20  2  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 37  1  0  0  0  0
 26 28  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
 29 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4514655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABkAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB0AAAHgYAAAAADA6B2CIyxoMABEiMAqVSUACCCABlJxgIiAEHbsgOJzLFt5uHOSjlxBXY7Ye46PyOAEAACAABEAAAgAAQAAIgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[5-(2-chlorophenyl)-2-furyl]methylene]-3-(2,4-dimethoxyphenyl)-2-thioxo-thiazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[5-(2-chlorophenyl)-2-furanyl]methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-4-thiazolidinone

> <PUBCHEM_IUPAC_NAME>
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[5-(2-chlorophenyl)-2-furyl]methylene]-3-(2,4-dimethoxyphenyl)-2-thioxo-thiazolidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16ClNO4S2/c1-26-13-7-9-17(19(11-13)27-2)24-21(25)20(30-22(24)29)12-14-8-10-18(28-14)15-5-3-4-6-16(15)23/h3-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SINFYRSYZGGQNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
457.020928

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16ClNO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
457.94974

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4Cl)SC2=S)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4Cl)SC2=S)OC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.020928

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  1
12  18  8
13  20  8
15  22  8
17  23  8
18  19  8
19  20  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
4  15  8
4  17  8
9  12  8
9  13  8

$$$$