56337918
  -OEChem-04192420232D

 49 51  0     0  0  0  0  0  0999 V2000
    4.6783    3.8358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619   -3.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    4.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    5.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    4.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -2.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -4.3646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -5.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    3.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    3.6851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249   -5.9392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -6.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -5.3192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    5.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  2  0  0  0  0
  5 29  1  0  0  0  0
  5 49  1  0  0  0  0
  6 29  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 43  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56337918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADAzl3gayz7LIFgisAyXyXAKD+KBhKjhImLx+bJgOJqLksZ+HOCjk1hH46AeQwAAOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-oxo-ethoxy]phenyl]vinyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]ethenyl]thio]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]ethenyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]ethenyl]sulfanylacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-oxidanylidene-ethoxy]phenyl]ethenyl]sulfanylethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-1-(1,3-benzothiazol-2-yl)-2-[4-[2-(ethylamino)-2-keto-ethoxy]phenyl]vinyl]thio]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O4S2/c1-2-22-19(24)12-27-15-9-7-14(8-10-15)11-18(28-13-20(25)26)21-23-16-5-3-4-6-17(16)29-21/h3-11H,2,12-13H2,1H3,(H,22,24)(H,25,26)/b18-11+

> <PUBCHEM_IUPAC_INCHIKEY>
JOCNMYGHVKFJON-WOJGMQOQSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
428.08644947

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)COC1=CC=C(C=C1)C=C(C2=NC3=CC=CC=C3S2)SCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)COC1=CC=C(C=C1)/C=C(\C2=NC3=CC=CC=C3S2)/SCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.08644947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  10  8
1  12  8
10  11  8
10  18  8
11  19  8
15  20  8
15  21  8
16  20  8
17  21  8
18  22  8
19  23  8
22  23  8
7  11  8
7  12  8
9  16  8
9  17  8

$$$$