58138527
  -OEChem-05092404432D

 31 33  0     0  0  0  0  0  0999 V2000
    6.0812    1.6038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -2.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7018   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58138527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyB3gIyz7IIFgisAyTyTACD8KBlKjhImD02bNgIJrLitZuEcQhkwBHo+Ye42WKOAEACBAAAAQAAgAQIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(6-oxidanyl-1,3-benzothiazol-2-yl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11NO3S/c1-19-15(18)10-4-2-3-9(7-10)14-16-12-6-5-11(17)8-13(12)20-14/h2-8,17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JQHPLSRNIRTNGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
285.04596439

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
285.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC=CC(=C1)C2=NC3=C(S2)C=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC=CC(=C1)C2=NC3=C(S2)C=C(C=C3)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  7  8
1  8  8
10  12  8
11  17  8
12  16  8
13  15  8
14  18  8
15  18  8
16  17  8
5  7  8
5  9  8
6  10  8
6  11  8
8  13  8
8  9  8
9  14  8

$$$$