52103716
  -OEChem-05032421452D

 54 57  0     0  0  0  0  0  0999 V2000
   14.2619    1.6651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    2.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542    0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445    0.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4519    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0719    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0719    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8819    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 30  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  6 24  2  0  0  0  0
  7 24  1  0  0  0  0
  7 29  2  3  0  0  0
  8 34  3  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  2  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  2  0  0  0  0
 28 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
 31 33  2  0  0  0  0
 31 52  1  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
52103716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyl3gKz17IIFAi0ByRiZACj+KlhKjhImDw27JiNpqLksZuGOCrkwBNq6CeQwBAOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-(2-phenylsulfanylethoxy)phenyl]prop-2-enimidate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(phenylthio)ethoxy]phenyl]-2-propenimidate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-<I>N</I>-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-(2-phenylsulfanylethoxy)phenyl]prop-2-enimidate

> <PUBCHEM_IUPAC_NAME>
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-(2-phenylsulfanylethoxy)phenyl]prop-2-enimidate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-(2-phenylsulfanylethoxy)phenyl]prop-2-enimidate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-[3-methoxy-4-[2-(phenylthio)ethoxy]phenyl]acrylimidate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21N3O3S2/c1-31-23-16-18(11-12-22(23)32-13-14-33-20-7-3-2-4-8-20)15-19(17-27)25(30)29-26-28-21-9-5-6-10-24(21)34-26/h2-12,15-16H,13-14H2,1H3,(H,28,29,30)/p-1/b19-15+

> <PUBCHEM_IUPAC_INCHIKEY>
WDUOXKTXRUYCRC-XDJHFCHBSA-M

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
486.09460886

> <PUBCHEM_MOLECULAR_FORMULA>
C26H20N3O3S2-

> <PUBCHEM_MOLECULAR_WEIGHT>
486.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=C(C#N)C(=NC2=NC3=CC=CC=C3S2)[O-])OCCSC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C(\C#N)/C(=NC2=NC3=CC=CC=C3S2)[O-])OCCSC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.09460886

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  15  8
11  13  8
14  15  8
18  19  8
18  22  8
19  23  8
2  18  8
2  24  8
20  27  8
20  28  8
22  25  8
23  26  8
25  26  8
27  31  8
28  32  8
31  33  8
32  33  8
6  19  8
6  24  8
7  29  1
9  11  8
9  14  8

$$$$