59026380
  -OEChem-04192423402D

 51 54  0     0  0  0  0  0  0999 V2000
    5.4641   -1.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -3.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7221    3.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320    2.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534    1.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9214    1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7464    2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5716    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1182    4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3452    0.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5395    0.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9143    2.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    1.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2809    3.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    3.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638    4.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5489    4.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 20  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 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
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59026380

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
510

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx/AAAHgAIAAAADAzhngY+xvIIBACiAzRnRACSDAAxogAY2CA+7JgNJqLE8duGvCrmyBlK6Aew0PEOoEADAgACQABAgAYEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methyl-4-pyrazolyl)phenyl]cinnoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline

> <PUBCHEM_IUPAC_NAME>
7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-6-(2-methoxyethoxy)-4-[3-(1-methylpyrazol-4-yl)phenyl]cinnoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N4O3/c1-26-14-17(12-24-26)15-5-4-6-16(9-15)19-13-23-25-20-11-21(28-3)22(10-18(19)20)29-8-7-27-2/h4-6,9-14H,7-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DROTVNQEUMSQMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
390.16919058

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C=N1)C2=CC(=CC=C2)C3=CN=NC4=CC(=C(C=C43)OCCOC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C=N1)C2=CC(=CC=C2)C3=CN=NC4=CC(=C(C=C43)OCCOC)OC

> <PUBCHEM_CACTVS_TPSA>
71.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.16919058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

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

$$$$