53704242
  -OEChem-05012417442D

 47 50  0     0  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
   10.7619    1.6651    0.0000 F   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
   15.2619   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -1.7990    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  0  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
   12.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.7990    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
   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
    9.2619    0.7990    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
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -0.0670    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
    8.2619    0.7990    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
    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
    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
   14.2619   -0.9330    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
   15.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -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
    9.5719   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445    0.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6542    0.5436    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
    7.9519    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
    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
   15.2249   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0719   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2988   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 26  2  0  0  0  0
  6 21  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  1  0  0  0  0
 25 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53704242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MQBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwQAAAAADAyh3goyz7IIFAisAyTyTASD+KBhKjhImD02bJgOJrLktZuHOCjkwBH46AeYyPCO4AAAAAAAAQDAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18FNO3S/c1-27-23(26)13-15-6-11-18(19(24)12-15)16-7-9-17(10-8-16)28-14-22-25-20-4-2-3-5-21(20)29-22/h2-12H,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BWAKEEHSHNVTPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
407.09914277

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18FNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

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

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

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.09914277

> <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  21  8
1  22  8
10  12  8
11  13  8
14  19  8
15  20  8
16  19  8
16  20  8
22  23  8
22  24  8
23  25  8
24  27  8
25  28  8
27  28  8
6  21  8
6  23  8
7  10  8
7  11  8
8  14  8
8  15  8
9  12  8
9  13  8

$$$$