52097142
  -OEChem-05072407342D

 57 60  0     0  0  0  0  0  0999 V2000
    4.6783    2.1038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    2.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2990    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
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7990    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
   10.7619   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695    1.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793    0.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445    0.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4519   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0719    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7988    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9519    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0719   -0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8819    1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  2  0  0  0  0
  7 30  1  0  0  0  0
  7 33  2  3  0  0  0
  8 35  3  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 27  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 33  1  0  0  0  0
 27 35  1  0  0  0  0
 28 31  1  0  0  0  0
 28 51  1  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 31 32  2  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <PUBCHEM_COMPOUND_CID>
52097142

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
797

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIz17IIFAi0ByRiZACj+KlhKjhImDw27JiNpqLksZuGOCrkwBNK6CeQwDAOIAABAAAIQQBAAAIAABCCAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H23N3O4S/c1-18-7-3-5-9-22(18)33-13-14-34-23-12-11-19(16-24(23)32-2)15-20(17-28)26(31)30-27-29-21-8-4-6-10-25(21)35-27/h3-12,15-16H,13-14H2,1-2H3,(H,29,30,31)/p-1/b20-15+

> <PUBCHEM_IUPAC_INCHIKEY>
RCHTYIFFPHACMS-HMMYKYKNSA-M

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
484.13310237

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22N3O4S-

> <PUBCHEM_MOLECULAR_WEIGHT>
484.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1OCCOC2=C(C=C(C=C2)C=C(C#N)C(=NC3=NC4=CC=CC=C4S3)[O-])OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1OCCOC2=C(C=C(C=C2)/C=C(\C#N)/C(=NC3=NC4=CC=CC=C4S3)[O-])OC

> <PUBCHEM_CACTVS_TPSA>
128

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.13310237

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  25  8
1  30  8
10  12  8
10  17  8
12  16  8
13  16  8
13  18  8
14  15  8
14  19  8
15  20  8
17  18  8
19  23  8
20  24  8
23  24  8
25  26  8
25  28  8
26  29  8
28  31  8
29  32  8
31  32  8
6  26  8
6  30  8
7  33  1

$$$$