6213309
  -OEChem-04232415282D

 52 54  0     0  0  0  0  0  0999 V2000
    4.6783    0.9693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.4335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.1044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.7015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.3766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542    0.4200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445    0.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    1.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -2.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -3.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -3.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988    1.5866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719    2.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249    2.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 26  1  0  0  0  0
  4 52  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 45  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 10 19  1  0  0  0  0
 12 31  1  0  0  0  0
 13 26  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 23 27  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6213309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADAzh3gYyz7LIFgisAyXyXAKD+KBhKjhImL1+7JgPJrLksZ+HeCrk1hH66Ae0wBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]but-3-enoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[4-[2-(ethylamino)-2-keto-ethoxy]-3-methoxy-phenyl]but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O5S/c1-3-23-20(25)13-29-17-9-8-14(11-18(17)28-2)10-15(12-21(26)27)22-24-16-6-4-5-7-19(16)30-22/h4-11H,3,12-13H2,1-2H3,(H,23,25)(H,26,27)/b15-10+

> <PUBCHEM_IUPAC_INCHIKEY>
ZEVNEHBSEBQQEU-XNTDXEJSSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
426.12494298

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

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

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

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.12494298

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
1  11  8
1  14  8
10  16  8
10  19  8
14  15  8
14  21  8
15  22  8
16  17  8
17  18  8
18  20  8
19  20  8
21  24  8
22  25  8
24  25  8
7  11  8
7  15  8

$$$$