40021151
  -OEChem-05052410192D

 57 60  0     0  0  0  0  0  0999 V2000
    6.3776    2.0628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    4.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    2.7014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -3.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212   -5.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792   -5.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144   -4.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277   -3.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -5.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -3.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -3.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935    2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057    4.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8280    4.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4639    2.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825    1.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5967    2.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5580    5.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 27  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 47  1  0  0  0  0
  8 25  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 41  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 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 48  1  0  0  0  0
 28 31  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40021151

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoPABAioAiVSdAKCGAFhIhAJiABO7MgPJiLEuZ+HOCrk1hHa6YeQwBAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5Z)-5-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-yl-ethoxy)phenyl]methylene]-2-(2-methylanilino)thiazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5Z)-5-[[3-methoxy-4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl]methylidene]-2-(2-methylanilino)-4-thiazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>Z</I>)-5-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-(2-methylanilino)-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_NAME>
(5Z)-5-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-(2-methylanilino)-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5Z)-5-[[3-methoxy-4-(2-oxidanylidene-2-pyrrolidin-1-yl-ethoxy)phenyl]methylidene]-2-[(2-methylphenyl)amino]-1,3-thiazol-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5Z)-5-[4-(2-keto-2-pyrrolidino-ethoxy)-3-methoxy-benzylidene]-2-(o-toluidino)-2-thiazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O4S/c1-16-7-3-4-8-18(16)25-24-26-23(29)21(32-24)14-17-9-10-19(20(13-17)30-2)31-15-22(28)27-11-5-6-12-27/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,25,26,29)/b21-14-

> <PUBCHEM_IUPAC_INCHIKEY>
YKMLXFNXSJNJGJ-STZFKDTASA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
451.15657746

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
451.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC2=NC(=O)C(=CC3=CC(=C(C=C3)OCC(=O)N4CCCC4)OC)S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC2=NC(=O)/C(=C/C3=CC(=C(C=C3)OCC(=O)N4CCCC4)OC)/S2

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.15657746

> <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>
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8
23  24  8
23  26  8
24  28  8
26  30  8
28  31  8
30  31  8

$$$$