57756607
  -OEChem-05092423292D

 48 51  0     0  0  0  0  0  0999 V2000
    5.4804    0.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    2.7404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1893    2.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -2.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3608    3.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291    1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2124    0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9212    2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196   -0.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    1.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6131    0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    3.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2374    1.9290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545    2.7786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6050    2.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    3.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    2.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    2.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  2  0  0  0  0
  6 10  2  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 18 24  2  0  0  0  0
 18 31  1  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57756607

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAACx/gAAHgAIAAAADAzBngY+xvIIFACiAzRnRASSjCAx4iAY2CA/7JgPJuLE8duHvCrmyBna6Afw8P8OIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[[6-methyl-2-(1-methylpyrazol-4-yl)-3-pyridyl]oxy]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-[[6-methyl-2-(1-methyl-4-pyrazolyl)-3-pyridinyl]oxy]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[6-methyl-2-(1-methylpyrazol-4-yl)pyridin-3-yl]oxyquinoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[6-methyl-2-(1-methylpyrazol-4-yl)pyridin-3-yl]oxyquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-[6-methyl-2-(1-methylpyrazol-4-yl)pyridin-3-yl]oxy-quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-[[6-methyl-2-(1-methylpyrazol-4-yl)-3-pyridyl]oxy]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N4O3/c1-13-5-6-18(21(24-13)14-11-23-25(2)12-14)28-17-7-8-22-16-10-20(27-4)19(26-3)9-15(16)17/h5-12H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
LOPUFJRPAMGEST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
376.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=C(C=C1)OC2=C3C=C(C(=CC3=NC=C2)OC)OC)C4=CN(N=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=C(C=C1)OC2=C3C=C(C(=CC3=NC=C2)OC)OC)C4=CN(N=C4)C

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.15354051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  16  8
11  12  8
12  19  8
13  20  8
13  23  8
14  15  8
15  17  8
16  17  8
18  24  8
19  22  8
21  22  8
4  20  8
4  7  8
5  11  8
5  21  8
6  10  8
6  24  8
7  23  8
8  10  8
8  14  8
8  9  8
9  18  8

$$$$