54678385
  -OEChem-04252416432D

 40 43  0     0  0  0  0  0  0999 V2000
    4.6660    2.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753    1.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808    2.8180    0.0000 N   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
    3.8000    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1156    0.0000 C   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
    4.6660    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3116    1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405    0.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -0.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -3.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    3.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 11  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 32  1  0  0  0  0
  6 22  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54678385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAACBQAAAHgAYCAAADAzBmAQwwINiAgCIAiVSUACCAAAhIgIaqAEIbMgIJirA0ZGEcAhm1gHI2UeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15N3O3/c23-16-10-14(20-21-16)17-18(24)13-8-4-5-9-15(13)22(19(17)25)11-12-6-2-1-3-7-12/h1-10,24H,11H2,(H2,20,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ZSCYWSLKDAZCJC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
333.11134135

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
333.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C4=CC(=O)NN4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=C(C2=O)C4=CC(=O)NN4)O

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.11134135

> <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>
10  11  8
10  12  8
13  19  8
14  20  8
14  21  8
15  17  8
16  18  8
17  18  8
19  22  8
20  23  8
21  24  8
23  25  8
24  25  8
4  11  8
4  7  8
5  13  8
5  6  8
6  22  8
7  15  8
7  8  8
8  12  8
8  16  8

$$$$