70694004
  -OEChem-05112421472D

 45 48  0     0  0  0  0  0  0999 V2000
    3.7205   -2.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506    2.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -2.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506    2.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -0.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628    3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -3.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    3.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    4.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    1.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    0.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536   -0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978   -2.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6493    1.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -0.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6536   -1.8298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345   -2.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161    2.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -2.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -3.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339    5.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    3.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228    5.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -4.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -5.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -5.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  4 18  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 18  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 24  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70694004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx/AAAHgAIAAAADAzhngY+xvIIFACiAzRnRACSjCAxoiAY2CA+bJgNJuLE8duGvCjmyBnK6AeQ0PMOoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
7-(2-methoxyethoxy)-4-(1-phenyl-4-pyrazolyl)quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline

> <PUBCHEM_IUPAC_NAME>
7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-(2-methoxyethoxy)-4-(1-phenylpyrazol-4-yl)quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O2/c1-25-11-12-26-18-7-8-20-19(9-10-22-21(20)13-18)16-14-23-24(15-16)17-5-3-2-4-6-17/h2-10,13-15H,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HHYCDNQUPPMKKX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
345.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=CC2=NC=CC(=C2C=C1)C3=CN(N=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=CC2=NC=CC(=C2C=C1)C3=CN(N=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
49.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  16  8
12  18  8
13  14  8
14  16  8
17  20  8
17  21  8
20  23  8
21  24  8
23  25  8
24  25  8
3  10  8
3  5  8
4  18  8
4  9  8
5  15  8
6  12  8
6  7  8
7  11  8
7  9  8
8  10  8
8  15  8
9  13  8

$$$$