40020947
  -OEChem-05042414592D

 56 59  0     0  0  0  0  0  0999 V2000
    4.7026   -1.3496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    3.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    4.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -2.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2093    5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    4.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    5.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875   -0.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    5.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    6.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6058    6.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    6.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1696    3.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248    4.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    5.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8217    2.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7384    2.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354    1.4608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    0.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -1.4991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    0.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287   -1.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -6.3811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -5.3072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4 30  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  6 46  1  0  0  0  0
  7 27  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  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 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 24  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 19 29  1  0  0  0  0
 20 26  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 21 31  1  0  0  0  0
 22 45  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 28  2  0  0  0  0
 25 48  1  0  0  0  0
 26 50  1  0  0  0  0
 28 49  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40020947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYzxoPABAioAiVSdAKCGAFhIhAJiABObMgOJiLEuZ+HOCjk1hHY6YeQwCAOQAAAQAAKAACAAACAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-2-(2,5-dimethylanilino)-5-[[2-(2-oxo-2-pyrrolidin-1-yl-ethoxy)phenyl]methylene]thiazol-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-2-(2,5-dimethylanilino)-5-[[2-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl]methylidene]-4-thiazolone

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-2-(2,5-dimethylanilino)-5-[2-(2-keto-2-pyrrolidino-ethoxy)benzylidene]-2-thiazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O3S/c1-16-9-10-17(2)19(13-16)25-24-26-23(29)21(31-24)14-18-7-3-4-8-20(18)30-15-22(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>
LSXCAXUFBNWYJI-KGENOOAVSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
435.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
435.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)NC2=NC(=O)C(=CC3=CC=CC=C3OCC(=O)N4CCCC4)S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)NC2=NC(=O)/C(=C\C3=CC=CC=C3OCC(=O)N4CCCC4)/S2

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
435.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  15  8
14  16  8
15  20  8
16  24  8
17  19  8
17  22  8
19  25  8
20  26  8
21  22  8
21  28  8
24  26  8
25  28  8

$$$$