57201152
  -OEChem-05142409452D

 49 52  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
    6.7619    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2619   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -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
   11.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.9330    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
   12.2619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.9330    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
    7.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.7990    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
    5.2619    1.6651    0.0000 C   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
    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
   11.2619   -1.7990    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
    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
   14.2619   -1.7990    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
   15.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -0.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    2.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.3360    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
   10.9519   -2.3360    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
    7.9519   -0.6039    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
    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
   15.2249   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0719   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2988   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 27  2  0  0  0  0
  6 17  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 31  1  0  0  0  0
 12 27  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 22  1  0  0  0  0
 13 34  1  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
 15 22  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  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 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  2  0  0  0  0
 21 39  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 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 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
M  END
> <PUBCHEM_COMPOUND_CID>
57201152

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisA6TyTASD+KBlKjhImD02bNgOJrLktZuHOSjkwBH46YeYzPDOIAACAAAAAQBAAAQAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[3-[4-(1,3-benzothiazol-2-ylmethoxy)benzoyl]phenyl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-oxomethyl]phenyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[3-[4-(1,3-benzothiazol-2-ylmethoxy)benzoyl]phenyl]acetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[3-[4-(1,3-benzothiazol-2-ylmethoxy)benzoyl]phenyl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[3-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]carbonylphenyl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[4-(1,3-benzothiazol-2-ylmethoxy)benzoyl]phenyl]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO4S/c1-28-23(26)14-16-5-4-6-18(13-16)24(27)17-9-11-19(12-10-17)29-15-22-25-20-7-2-3-8-21(20)30-22/h2-13H,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PRWCAENNWJAQHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
417.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CC1=CC(=CC=C1)C(=O)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CC1=CC(=CC=C1)C(=O)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4S3

> <PUBCHEM_CACTVS_TPSA>
93.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.10347926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  17  8
1  18  8
13  22  8
14  23  8
14  24  8
15  22  8
18  19  8
18  25  8
19  26  8
20  23  8
21  24  8
25  28  8
26  29  8
28  29  8
6  17  8
6  19  8
7  10  8
7  13  8
8  10  8
8  15  8
9  20  8
9  21  8

$$$$