46499303
  -OEChem-05102400402D

 51 53  0     1  0  0  0  0  0999 V2000
    2.0000    4.0262    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4693   -2.5616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5725   -4.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3303   -5.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1493   -3.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512   -2.5616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603   -3.5127    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7480   -4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603   -3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7726   -3.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1908   -4.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9189   -4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    5.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    5.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469   -4.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  2  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7 23  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 40  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 12 23  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  2  0  0  0  0
 26 43  1  0  0  0  0
 27 31  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 29 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46499303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgYYCAAADAbl2CazDoJiBgioAjHzPAASGAFgJRAIiAEmipgNJrKlsxqCeCKkyBEKqAenwDAOJAABAAAAQABIAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylene]hydrazino]-4-oxo-thiazol-5-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-oxo-5-thiazolyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[(2<I>E</I>)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(2E)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-phenyl]methylidene]hydrazinyl]-4-oxidanylidene-1,3-thiazol-5-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(N'E)-N'-[4-(4-chlorobenzyl)oxy-3-ethoxy-benzylidene]hydrazino]-4-keto-2-thiazolin-5-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20ClN3O5S/c1-2-29-17-9-14(5-8-16(17)30-12-13-3-6-15(22)7-4-13)11-23-25-21-24-20(28)18(31-21)10-19(26)27/h3-9,11,18H,2,10,12H2,1H3,(H,26,27)(H,24,25,28)/b23-11+

> <PUBCHEM_IUPAC_INCHIKEY>
BCUOYMPIZXYQBA-FOKLQQMPSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
461.0812196

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20ClN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
461.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C=NNC2=NC(=O)C(S2)CC(=O)O)OCC3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)/C=N/NC2=NC(=O)C(S2)CC(=O)O)OCC3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.0812196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  3
14  15  8
14  21  8
15  19  8
17  19  8
17  22  8
20  25  8
20  26  8
21  22  8
25  28  8
26  29  8
28  30  8
29  30  8

$$$$