61395455
  -OEChem-04252409212D

 31 33  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
    6.2619    1.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.9330    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
    7.7619   -0.9330    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
    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
    8.2619   -1.7990    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
    6.7619   -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
    6.2619   -0.0670    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
    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
    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
    9.2619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -2.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.0670    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
   10.3819   -2.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61395455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyB3gAwz7IIFgisAyTyTACD+KBhKjhImD02bJgMJrLktZuMcChkwBFI6AeYyKCOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(1,3-benzothiazol-2-yloxy)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11NO3S/c17-14(18)9-10-5-7-11(8-6-10)19-15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ATLYYTLJQDRJAG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
285.04596439

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
285.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)N=C(S2)OC3=CC=C(C=C3)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)OC3=CC=C(C=C3)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.04596439

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  15  8
1  8  8
11  13  8
12  14  8
16  18  8
17  19  8
18  19  8
5  15  8
5  9  8
6  11  8
6  12  8
7  13  8
7  14  8
8  16  8
8  9  8
9  17  8

$$$$