60651621
  -OEChem-05112402432D

 31 33  0     0  0  0  0  0  0999 V2000
    4.6783    1.1708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  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  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60651621

> <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>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyh3gIwz7IIFgisAyTyTASD+KBlKjhImD02bNgOJrLktZuHeSjkwBH4+YeY7CzOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
OPUHKKHAAHFKFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <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)COC3=CC=C(C=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)N=C(S2)COC3=CC=C(C=C3)C(=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  6  8
1  8  8
10  15  8
10  16  8
11  13  8
12  14  8
13  14  8
15  18  8
16  19  8
17  18  8
17  19  8
5  7  8
5  8  8
6  11  8
6  7  8
7  12  8

$$$$