54487655
  -OEChem-05062412502D

 31 33  0     0  0  0  0  0  0999 V2000
    6.0812    2.3052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    2.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -1.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822   -2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725   -2.5742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9748   -2.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54487655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
357

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAyh3gIwx7IIEgisA6RyRACD8KBnKjhImD22bNgINrLilbOEcQhkwBHo2Ye4yPCOQEAABAAAAQCAgAAIAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl]methanone

> <PUBCHEM_IUPAC_NAME>
(6-hydroxy-1,3-benzothiazol-2-yl)-[4-(hydroxymethyl)phenyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(hydroxymethyl)phenyl]-(6-oxidanyl-1,3-benzothiazol-2-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-hydroxy-1,3-benzothiazol-2-yl)-(4-methylolphenyl)methanone

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

> <PUBCHEM_IUPAC_INCHIKEY>
XTLNSMVCPXECKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
285.04596439

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
285.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CO)C(=O)C2=NC3=C(S2)C=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CO)C(=O)C2=NC3=C(S2)C=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
98.7

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

$$$$