6019
 OpenBabel05082101102D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.2020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.0369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    6.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    5.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6019

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
142

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAADAzhngYuhpIIEgCgAxRnRASCgCAxYCAA2CA9TJgKN2LSkZOEcAhnwBHY2AfwUAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4,5-dimethylol-pyridin-3-ol;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H

>  <PUBCHEM_IUPAC_INCHIKEY>
ZUFQODAHGAHPFQ-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
205.050571

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12ClNO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
205.64

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C(=C1O)CO)CO.Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C(=C1O)CO)CO.Cl

>  <PUBCHEM_CACTVS_TPSA>
73.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.050571

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
5  12  8
5  9  8
6  7  8
6  8  8
7  12  8
8  9  8

$$$$
