54679442
  -OEChem-05102422592D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6660    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
    6.3981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2500    0.0000 O   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
    7.2641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2500    0.0000 N   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
    2.0000   -0.7708    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
    2.9061   -1.2847    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
    3.8000   -0.7500    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    0.2500    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
    6.3981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 C   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    1.7500    0.0000 C   0  0  0  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    2.2500    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
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.3545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    1.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -1.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.7544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8700    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
    7.2641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 23  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAQCAAADAyBmAQywILAAgCIAiVSUACCAAAlIgAIiIEIZMgIJDrI1ZGEcYhklgDI2ceYyCCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-N-[2-(methylcarbamoyl)phenyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-N-[2-(methylcarbamoyl)phenyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-<I>N</I>-[2-(methylcarbamoyl)phenyl]-2-oxo-5,6,7,8-tetrahydro-1<I>H</I>-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-N-[2-(methylcarbamoyl)phenyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(methylcarbamoyl)phenyl]-4-oxidanyl-2-oxidanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-keto-N-[2-(methylcarbamoyl)phenyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O4/c1-19-16(23)11-7-3-5-9-13(11)21-18(25)14-15(22)10-6-2-4-8-12(10)20-17(14)24/h3,5,7,9H,2,4,6,8H2,1H3,(H,19,23)(H,21,25)(H2,20,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XIZBIYGADCFMNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
341.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1=CC=CC=C1NC(=O)C2=C(C3=C(CCCC3)NC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1=CC=CC=C1NC(=O)C2=C(C3=C(CCCC3)NC2=O)O

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.13755610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  13  8
12  14  8
14  15  8
15  16  8
18  19  8
18  20  8
19  21  8
20  22  8
21  24  8
22  24  8
5  13  8
5  16  8

$$$$