6187294
  -OEChem-04262422482D

 52 55  0     0  0  0  0  0  0999 V2000
    4.6783    1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.2990    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
    7.7619   -0.4330    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
    8.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2990    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
   12.7619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.1651    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
    3.7320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    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
   13.7619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0670    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
    9.2619    2.1651    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
   10.6793   -1.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.9096    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
    9.5719   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -2.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3819   -2.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7619   -1.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  2  0  0  0  0
  6 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  2  0  0  0  0
 16 38  1  0  0  0  0
 17 24  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 29  1  0  0  0  0
 21 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6187294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTACD+KBlKjhImD027NgNJrLktZuGOSrkwBHq6YeYyDCOYAABAAAAQQDAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]methyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[[4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxy-phenoxy]methyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[4-[(E)-2-(1,3-benzothiazol-2-yl)vinyl]-2-methoxy-phenoxy]methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21NO4S/c1-28-22-15-17(10-14-24-26-20-5-3-4-6-23(20)31-24)9-13-21(22)30-16-18-7-11-19(12-8-18)25(27)29-2/h3-15H,16H2,1-2H3/b14-10+

> <PUBCHEM_IUPAC_INCHIKEY>
FSWWEENEGBWRCL-GXDHUFHOSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
431.11912932

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C2=NC3=CC=CC=C3S2)OCC4=CC=C(C=C4)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.11912932

> <PUBCHEM_TOTAL_CHARGE>
0

> <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  18  8
1  21  8
10  12  8
10  14  8
11  12  8
13  14  8
15  22  8
16  23  8
18  19  8
18  25  8
19  26  8
20  22  8
20  23  8
25  27  8
26  28  8
27  28  8
6  19  8
6  21  8
7  15  8
7  16  8
9  11  8
9  13  8

$$$$