56698389
  -OEChem-05122405302D

 59 62  0     0  0  0  0  0  0999 V2000
    6.3776    2.1525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    4.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3870    5.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    6.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    5.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    4.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3924    6.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9747    6.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    4.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    5.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    4.9274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    4.5785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758    2.9292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    5.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    4.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4763    6.3673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4732    7.0961    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 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4 32  1  0  0  0  0
  4 36  1  0  0  0  0
  5 28  2  0  0  0  0
  6 32  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 51  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 32  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 30 52  1  0  0  0  0
 31 34  2  0  0  0  0
 31 53  1  0  0  0  0
 33 35  2  0  0  0  0
 33 54  1  0  0  0  0
 34 35  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
 36 57  1  0  0  0  0
 36 58  1  0  0  0  0
 36 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56698389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
854

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAyh2AYzzoPABAioAiXSfAKCGAFlIhAJiAFObMgOJjLEvZ+HOSjk1hHY6YeY2SGeKAAAAAAAAABQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[[(5Z)-5-[[4-(2-anilino-2-oxo-ethoxy)phenyl]methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-2-thiazolidinylidene]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[[(5<I>Z</I>)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[[(5Z)-3-methyl-4-oxidanylidene-5-[[4-(2-oxidanylidene-2-phenylazanyl-ethoxy)phenyl]methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(5Z)-5-[4-(2-anilino-2-keto-ethoxy)benzylidene]-4-keto-3-methyl-thiazolidin-2-ylidene]amino]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23N3O5S/c1-30-25(32)23(36-27(30)29-21-12-10-19(11-13-21)26(33)34-2)16-18-8-14-22(15-9-18)35-17-24(31)28-20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,28,31)/b23-16-,29-27?

> <PUBCHEM_IUPAC_INCHIKEY>
PRRNDCAVRRLFKN-SRGCKNSRSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
501.13584202

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
501.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)SC1=NC4=CC=C(C=C4)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)/C(=C/C2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)/SC1=NC4=CC=C(C=C4)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
123

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.13584202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  16  8
13  17  8
16  19  8
17  20  8
18  19  8
18  20  8
21  22  8
21  23  8
22  26  8
23  27  8
25  26  8
25  27  8
29  30  8
29  31  8
30  33  8
31  34  8
33  35  8
34  35  8

$$$$