54687581
  -OEChem-05052418492D

 30 32  0     0  0  0  0  0  0999 V2000
    4.6660    1.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    1.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    1.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405   -0.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    2.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAACBAAAAHgAYCAAADAyBmAQywINiAgCIAiVSUACCAAAhIgIaqAEIbMgIJirA0ZGEcAhm1gHI2UeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11N3O3/c1-16-9-5-3-2-4-7(9)12(18)11(13(16)19)8-6-10(17)15-14-8/h2-6,18H,1H3,(H2,14,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
OXNOCQWZGSPNSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
257.08004122

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
257.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)C3=CC(=O)NN3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=C(C1=O)C3=CC(=O)NN3)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.08004122

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  16  8
13  17  8
14  18  8
16  19  8
17  18  8
4  11  8
4  8  8
5  12  8
5  6  8
6  19  8
7  10  8
7  11  8
8  13  8
8  9  8
9  10  8
9  14  8

$$$$