6094
  -OEChem-05052416102D

 22 22  0     0  0  0  0  0  0999 V2000
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
129

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAzhngYuhpIIEgCgAxRnRASCgCAxYCAA2CA9TJgKNmLSkZOEcAhmwBHY2AfwUAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(hydroxymethyl)-2,4-dimethyl-pyridin-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
5-(hydroxymethyl)-2,4-dimethyl-3-pyridinol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol

> <PUBCHEM_IUPAC_NAME>
5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(hydroxymethyl)-2,4-dimethyl-pyridin-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dimethyl-5-methylol-pyridin-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
KKOWAYISKWGDBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
153.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
153.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NC=C1CO)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NC=C1CO)C)O

> <PUBCHEM_CACTVS_TPSA>
53.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3  7  8
3  9  8
4  5  8
4  6  8
5  9  8
6  7  8

$$$$