25692075
  -OEChem-04252421272D

 58 61  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
    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
    8.2619    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
    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
    9.7619   -3.4641    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
   14.2619    0.8660    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
   15.2619    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    1.7320    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
   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
   13.9519    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9519    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5719    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3819    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  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 18  1  0  0  0  0
  8 28  1  0  0  0  0
  8 30  1  0  0  0  0
  8 50  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 19  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 27  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 54  1  0  0  0  0
 32 34  2  0  0  0  0
 32 55  1  0  0  0  0
 33 35  2  0  0  0  0
 33 56  1  0  0  0  0
 34 35  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25692075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQQAAAADAyh3gIyz7LIFAisAyXyXAKD+KBhKjhImD127JgPJrLksZ+HOCrk1BH66Ae0wBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3-(1,3-benzothiazol-2-yl)-3-butenoate

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

> <PUBCHEM_IUPAC_NAME>
(E)-4-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-3-(1,3-benzothiazol-2-yl)but-3-enoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24N2O5S/c1-2-33-23-15-18(12-13-22(23)34-17-25(30)28-20-8-4-3-5-9-20)14-19(16-26(31)32)27-29-21-10-6-7-11-24(21)35-27/h3-15H,2,16-17H2,1H3,(H,28,30)(H,31,32)/p-1/b19-14+

> <PUBCHEM_IUPAC_INCHIKEY>
CHTQPQIYQHIJIU-XMHGGMMESA-M

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
487.13276801

> <PUBCHEM_MOLECULAR_FORMULA>
C27H23N2O5S-

> <PUBCHEM_MOLECULAR_WEIGHT>
487.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)C=C(CC(=O)[O-])C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)/C=C(\CC(=O)[O-])/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.13276801

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  17  8
10  14  8
10  19  8
13  14  8
13  16  8
16  20  8
17  18  8
17  21  8
18  22  8
19  20  8
21  24  8
22  25  8
24  25  8
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
7  12  8
7  18  8

$$$$