25699331
  -OEChem-04232423252D

 54 56  0     0  0  0  0  0  0999 V2000
    4.6783    1.6708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.4641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -2.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7869   -2.9966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542    1.1215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445    1.5200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -3.7741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -4.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -3.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988    2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5719    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7249    2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 27  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 28  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 29 31  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  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
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25699331

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAzh3gYyz7LIFAisAyXyXAKD+KBhKjhImL1+7JgPJrLksZ+HOCrk1hH66Ae0wBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino)-2-oxoethoxy]phenyl]-3-butenoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino)-2-oxoethoxy]phenyl]but-3-enoate

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-(ethylamino)-2-oxoethoxy]phenyl]but-3-enoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O5S/c1-3-24-21(26)14-30-18-10-9-15(12-19(18)29-4-2)11-16(13-22(27)28)23-25-17-7-5-6-8-20(17)31-23/h5-12H,3-4,13-14H2,1-2H3,(H,24,26)(H,27,28)/p-1/b16-11+

> <PUBCHEM_IUPAC_INCHIKEY>
WPJRQKGAJSPVTD-LFIBNONCSA-M

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
439.13276801

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N2O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)COC1=C(C=C(C=C1)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S2)OCC

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.13276801

> <PUBCHEM_TOTAL_CHARGE>
-1

> <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>
1  12  8
1  18  8
10  14  8
10  17  8
13  14  8
13  16  8
16  20  8
17  20  8
18  19  8
18  21  8
19  22  8
21  24  8
22  25  8
24  25  8
7  12  8
7  19  8

$$$$