25371734
  -OEChem-05032423542D

 48 50  0     0  0  0  0  0  0999 V2000
   10.7078    0.4706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1556    2.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5415    2.6227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3605    0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3714    1.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    2.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769    1.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8988    1.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9592    1.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9537    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6236    0.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1301    2.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4020    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  2  0  0  0  0
  4 28  2  0  0  0  0
  5 30  1  0  0  0  0
  6 30  2  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 34  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 46  1  0  0  0  0
  9 27  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 16 35  1  0  0  0  0
 17 24  1  0  0  0  0
 17 36  1  0  0  0  0
 18 28  1  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25371734

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
718

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAzh2AYzzoLABAioAiXSfAKCGAFhIhAJiIDObMgOJiLEub+HOCjk1BHY6YeQwCAOAAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxo-ethoxy]phenyl]methylene]-4-oxo-thiazol-2-yl]amino]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-thiazolyl]amino]acetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(5<I>Z</I>)-5-[[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]acetate

> <PUBCHEM_IUPAC_NAME>
2-[[(5Z)-5-[[2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]amino]acetate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(5Z)-4-keto-5-[2-[2-keto-2-(o-toluidino)ethoxy]benzylidene]-2-thiazolin-2-yl]amino]acetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O5S/c1-13-6-2-4-8-15(13)23-18(25)12-29-16-9-5-3-7-14(16)10-17-20(28)24-21(30-17)22-11-19(26)27/h2-10H,11-12H2,1H3,(H,23,25)(H,26,27)(H,22,24,28)/p-1/b17-10-

> <PUBCHEM_IUPAC_INCHIKEY>
OHVRQCURVMHGBC-YVLHZVERSA-M

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
424.09671686

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N3O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1NC(=O)COC2=CC=CC=C2C=C3C(=O)N=C(S3)NCC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1NC(=O)COC2=CC=CC=C2/C=C\3/C(=O)N=C(S3)NCC(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.09671686

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  11  8
10  16  8
11  17  8
12  13  8
12  20  8
13  21  8
16  22  8
17  24  8
20  25  8
21  26  8
22  24  8
25  26  8

$$$$