45105426
  -OEChem-04232416082D

 53 56  0     0  0  0  0  0  0999 V2000
    5.2395    2.2307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    1.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244    3.3522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823    2.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0366    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    3.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434    5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    5.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543    4.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5413    0.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5467    1.6062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    2.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    4.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400    4.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.1396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    3.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    6.4502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    4.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966    6.2808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -3.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9538    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 23  1  0  0  0  0
  3 31  1  0  0  0  0
  4 32  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 21  1  0  0  0  0
  7 32  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 26  2  0  0  0  0
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 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45105426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAzh2AYxxoNABAioAiVSdAKCGAFgIhAJiABObMgOJiKEuZ+HOCjk1hGI6YeQwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[(E)-(3-benzyl-4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(E)-[4-oxo-2-phenylimino-3-(phenylmethyl)-5-thiazolidinylidene]methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(<I>E</I>)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[4-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[(E)-[4-oxidanylidene-2-phenylimino-3-(phenylmethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[(E)-(3-benzyl-4-keto-2-phenylimino-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N3O3S/c26-23(29)17-31-21-13-11-18(12-14-21)15-22-24(30)28(16-19-7-3-1-4-8-19)25(32-22)27-20-9-5-2-6-10-20/h1-15H,16-17H2,(H2,26,29)/b22-15+,27-25?

> <PUBCHEM_IUPAC_INCHIKEY>
CUZSTJAMVMRJBQ-KHDUAGGOSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
443.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=C(C=C3)OCC(=O)N)SC2=NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C(=O)/C(=C\C3=CC=C(C=C3)OCC(=O)N)/SC2=NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
14  17  8
15  18  8
16  19  8
16  20  8
17  22  8
18  22  8
19  24  8
20  25  8
21  26  8
21  27  8
23  24  8
23  25  8
26  28  8
27  29  8
28  30  8
29  30  8
9  14  8
9  15  8

$$$$