54696644
  -OEChem-04262412152D

 33 35  0     0  0  0  0  0  0999 V2000
    4.6660    1.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    1.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    2.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -2.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405   -0.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    2.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54696644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAACBAAAAHgAYCAAADAzBmAQywINiAgCIAiVSUACCAAAhIgIaqAEIbMgIJirA0ZGEcAhm1gHI2UeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
1-ethyl-4-hydroxy-3-(5-oxo-1,2-dihydropyrazol-3-yl)quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-4-oxidanyl-3-(5-oxidanylidene-1,2-dihydropyrazol-3-yl)quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-4-hydroxy-3-(5-keto-3-pyrazolin-3-yl)carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H13N3O3/c1-2-17-10-6-4-3-5-8(10)13(19)12(14(17)20)9-7-11(18)16-15-9/h3-7,19H,2H2,1H3,(H2,15,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
MGFXXMKJQYELBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
271.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C14H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
271.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C3=CC(=O)NN3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C3=CC(=O)NN3)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.09569129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  17  8
14  18  8
15  19  8
17  20  8
18  19  8
4  10  8
4  7  8
5  13  8
5  6  8
6  20  8
7  14  8
7  9  8
8  10  8
8  11  8
9  11  8
9  15  8

$$$$