67058141
  -OEChem-05102413152D

 44 46  0     1  0  0  0  0  0999 V2000
    4.6783    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    0.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249    1.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 44  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67058141

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADByh3gIyz7IIFgisAyTyTASD+KBhKjhImD02bJgOJrbksZuHeCjl4BH46AeY6KyOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxy-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-ethoxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19NO4S/c1-2-23-16(11-19(21)22)13-7-9-14(10-8-13)24-12-18-20-15-5-3-4-6-17(15)25-18/h3-10,16H,2,11-12H2,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIDOZMDFSQUIFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
357.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(CC(=O)O)C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(CC(=O)O)C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
96.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.10347926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  19  8
10  13  8
11  14  8
12  13  8
12  14  8
19  20  8
19  22  8
20  23  8
22  24  8
23  25  8
24  25  8
6  18  8
6  20  8
7  9  3
8  10  8
8  11  8

$$$$