129051168
  -OEChem-06202408572D

 29 29  0     0  0  0  0  0  0999 V2000
    6.0010    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    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
    4.2690   -3.0000    0.0000 N   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   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    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
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.5369    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
    6.2131    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgIQCAAADA/hnkYuhpLIEgCoAxV3VASCgCAxYCAA2KA9TJhKNmLSkZPEcAhm1hHY2AfwUAMOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridyl]methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[[5-(hydroxymethyl)-2-methyl-3-oxidanyl-pyridin-4-yl]methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[(3-hydroxy-2-methyl-5-methylol-4-pyridyl)methyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13ClN2O3/c1-6-10(16)8(4-13-9(15)2-11)7(5-14)3-12-6/h3,14,16H,2,4-5H2,1H3,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
OCAATDJIIWSKFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
244.0614700

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C(=C1O)CNC(=O)CCl)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C(=C1O)CNC(=O)CCl)CO

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.0614700

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
10  11  8
6  11  8
6  13  8
7  10  8
7  8  8
8  13  8

$$$$
