60564578
  -OEChem-05112409022D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6783    4.2018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3971    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
    8.2619   -0.0670    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    4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.7990    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
    9.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8971    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
    7.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    3.6092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    4.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -1.4005    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
    9.5719   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5871    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
    7.2869   -2.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -3.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -4.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  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>
60564578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTASD+KBlKjhImD02bNgPJrLktZuHOSjkwBH66YfayDCOAAABAAAAAQAAAAIAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-methoxyethoxy)benzoic acid 1,3-benzothiazol-2-ylmethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate

> <PUBCHEM_IUPAC_NAME>
1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-benzothiazol-2-ylmethyl 3-(2-methoxyethoxy)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-methoxyethoxy)benzoic acid 1,3-benzothiazol-2-ylmethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO4S/c1-21-9-10-22-14-6-4-5-13(11-14)18(20)23-12-17-19-15-7-2-3-8-16(15)24-17/h2-8,11H,9-10,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ILWGVOHSGRHYAK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
343.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=CC=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=CC=CC(=C1)C(=O)OCC2=NC3=CC=CC=C3S2

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.08782920

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  7  8
1  9  8
11  13  8
11  17  8
12  13  8
12  18  8
14  20  8
15  21  8
17  22  8
18  22  8
20  21  8
6  8  8
6  9  8
7  14  8
7  8  8
8  15  8

$$$$