52892810
  -OEChem-05082400252D

 48 51  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
    6.2619    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7990    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
    6.2619    3.3971    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
    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
    6.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5311    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
    7.7619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.0670    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
    6.7619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619   -4.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    4.8001    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
    8.0719    1.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    4.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    3.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869   -0.4655    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
    4.2249   -4.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -4.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -4.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -3.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 20  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 21  1  0  0  0  0
 14 19  2  0  0  0  0
 14 22  1  0  0  0  0
 14 28  1  0  0  0  0
 15 25  1  0  0  0  0
 15 31  1  0  0  0  0
 16 26  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52892810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQAAAAADAyh3gIyz7IIFAisAyTyTAKD+KBhKjhImDx27JgNJqLksZ+GOirmwBHq6AeQwDAOIAABAAAIQQBAAAIAABCCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxy-4-methyl-phenoxy)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-methoxy-4-methylphenoxy)acetic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxy-4-methylphenoxy)acetate

> <PUBCHEM_IUPAC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxy-4-methylphenoxy)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-(1,3-benzothiazol-2-yl)phenyl] 2-(2-methoxy-4-methyl-phenoxy)ethanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H19NO4S/c1-15-11-12-19(20(13-15)26-2)27-14-22(25)28-18-9-5-3-7-16(18)23-24-17-8-4-6-10-21(17)29-23/h3-13H,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RUMBPBKQUBSXRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
405.10347926

> <PUBCHEM_MOLECULAR_FORMULA>
C23H19NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
405.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)OCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)OCC(=O)OC2=CC=CC=C2C3=NC4=CC=CC=C4S3)OC

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.10347926

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  8  8
1  9  8
10  16  8
11  17  8
12  20  8
13  18  8
13  21  8
14  19  8
14  22  8
15  25  8
16  26  8
17  23  8
18  19  8
20  23  8
21  22  8
25  26  8
6  10  8
6  8  8
7  11  8
7  12  8
9  10  8
9  15  8

$$$$