61509817
  -OEChem-05092405412D

 36 37  0     1  0  0  0  0  0999 V2000
    2.5369   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61509817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgAQCAAADBzhmAYywIPAAgCIAiVWUACCAAAhAgAIiAEIbMgINiLAkZGEcAhm1gHI2YeQwKAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1-hydroxyethyl)phenyl]-1-methyl-2-oxo-pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1-hydroxyethyl)phenyl]-1-methyl-2-oxo-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1-hydroxyethyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1-hydroxyethyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1-hydroxyethyl)phenyl]-1-methyl-2-oxidanylidene-pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1-hydroxyethyl)phenyl]-2-keto-1-methyl-isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O3/c1-10(18)12-5-3-4-6-13(12)16-15(20)11-7-8-17(2)14(19)9-11/h3-10,18H,1-2H3,(H,16,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ANPCOKXZMPUHPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
272.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
272.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1NC(=O)C2=CC(=O)N(C=C2)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1NC(=O)C2=CC(=O)N(C=C2)C)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.11609238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  1  3
10  15  8
12  16  8
12  17  8
14  15  8
16  18  8
17  19  8
5  18  8
5  19  8
6  8  8
6  9  8
8  10  8
9  14  8

$$$$