54061137
  -OEChem-05082412132D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783    2.4698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.6651    0.0000 O   0  0  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
    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
    7.7619    0.7990    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
    8.2619   -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
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    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
    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
    9.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    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
   10.7619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.6651    0.0000 C   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
    6.4519    0.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    2.2020    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
   10.3819    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    2.2020    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
   11.3445   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1793   -2.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8695   -3.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -3.2851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 22  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  3  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54061137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTAKD+KBhKjhImDx2bJgNJqLksZ+GOCjkwBHq6AeQwBAOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-[3-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-[3-[2-(1,3-benzothiazol-2-yl)ethenyl]phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[2-(1,3-benzothiazol-2-yl)vinyl]phenoxy]acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NO3S/c1-2-22-19(21)13-23-15-7-5-6-14(12-15)10-11-18-20-16-8-3-4-9-17(16)24-18/h3-12H,2,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LZTVREUAKVCIBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
339.09291458

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
339.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)COC1=CC=CC(=C1)C=CC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)COC1=CC=CC(=C1)C=CC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.09291458

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  6  8
1  9  8
10  11  8
11  17  8
12  13  1
14  18  8
15  19  8
16  20  8
17  18  8
19  20  8
5  7  8
5  9  8
6  15  8
6  7  8
7  16  8
8  10  8
8  14  8

$$$$