68224541
  -OEChem-05122401482D

 43 44  0     1  0  0  0  0  0999 V2000
    7.2641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 43  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  8  5  1  1  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  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  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68224541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADSzBmAQywIPAAgCIAqVSUACCAAAhIgAIiIGIbMgIJjrI0bGEcAhm1gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1R)-1-acetyl-2-methyl-propyl]-4-hydroxy-1-methyl-2-oxo-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-methyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-oxo-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-methyl-<I>N</I>-[(3<I>R</I>)-2-methyl-4-oxopentan-3-yl]-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-methyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-oxoquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-N-[(3R)-2-methyl-4-oxidanylidene-pentan-3-yl]-4-oxidanyl-2-oxidanylidene-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1R)-1-acetyl-2-methyl-propyl]-4-hydroxy-2-keto-1-methyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O4/c1-9(2)14(10(3)20)18-16(22)13-15(21)11-7-5-6-8-12(11)19(4)17(13)23/h5-9,14,21H,1-4H3,(H,18,22)/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KYBVTDGBHSREAY-CQSZACIVSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
316.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
316.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)C)NC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H](C(=O)C)NC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  16  8
12  17  8
14  15  8
14  19  8
15  16  8
15  20  8
19  22  8
20  23  8
22  23  8
8  5  5
6  14  8
6  17  8

$$$$