35261847
  -OEChem-05191300132D

 59 62  0     0  0  0  0  0  0999 V2000
    6.3776    2.4240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    4.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    4.0332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    3.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3657    5.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725    6.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    5.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4675    4.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    5.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    6.1024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350    5.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389    6.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    7.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    6.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8758    3.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    4.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.5867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    4.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    6.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.2893    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 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 18  1  0  0  0  0
  7 27  1  0  0  0  0
  7 29  1  0  0  0  0
  7 54  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  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 43  1  0  0  0  0
 17 21  2  0  0  0  0
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 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
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 19 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  2  0  0  0  0
 23 48  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  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 34  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35261847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAzh2AYzxoPABAioAiVSdAKCGAFhIhAJiABObMgOJiLEuZ+HOCjk1hHY6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25N3O3S/c1-2-17-30-26(32)24(34-27(30)29-22-11-7-4-8-12-22)18-20-13-15-23(16-14-20)33-19-25(31)28-21-9-5-3-6-10-21/h3-16,18H,2,17,19H2,1H3,(H,28,31)/b24-18-,29-27?

> <PUBCHEM_IUPAC_INCHIKEY>
CTOJZIGBOOLHTB-OOBWJGTRSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
471.161663

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
471.5707

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)SC1=NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C(=O)/C(=C/C2=CC=C(C=C2)OCC(=O)NC3=CC=CC=C3)/SC1=NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.161663

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  20  8
17  21  8
18  22  8
18  23  8
19  20  8
19  21  8
22  25  8
23  26  8
25  28  8
26  28  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$