5801788
  -OEChem-05102418412D

 60 63  0     0  0  0  0  0  0999 V2000
    6.3776    2.0195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    6.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    4.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    4.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847    7.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    4.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    5.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    5.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    4.1955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    4.9882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    5.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350    4.9052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.2362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758    2.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    4.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863    7.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202    7.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6831    6.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    4.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    5.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 28  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  8 55  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  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 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 57  1  0  0  0  0
 33 35  2  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5801788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
766

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAzh2AYzxoPABAioAiVSdAKCGAFhIhAJiABObMgOJiLEuZ+HOCjk1hHY6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-5-thiazolidinylidene]methyl]phenoxy]-N-phenylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>Z</I>)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-<I>N</I>-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxidanylidene-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(Z)-[4-keto-3-(2-methoxyethyl)-2-phenylimino-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25N3O4S/c1-33-17-16-30-26(32)24(35-27(30)29-22-10-6-3-7-11-22)18-20-12-14-23(15-13-20)34-19-25(31)28-21-8-4-2-5-9-21/h2-15,18H,16-17,19H2,1H3,(H,28,31)/b24-18-,29-27?

> <PUBCHEM_IUPAC_INCHIKEY>
IRKFOPITTAFESY-OOBWJGTRSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
487.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
487.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)SC1=NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCN1C(=O)/C(=C/C2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)/SC1=NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.15657746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
15  16  8
15  17  8
16  20  8
17  21  8
18  20  8
18  21  8
19  22  8
19  23  8
22  26  8
23  27  8
26  29  8
27  29  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8

$$$$