447966
  -OEChem-10101305032D

 33 36  0     0  0  0  0  0  0999 V2000
    5.1622   -2.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    2.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622   -2.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    2.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    2.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.6929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -0.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150   -0.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -2.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    3.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    0.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    2.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879   -2.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472   -1.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    1.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAACx/gAAHAAYAAAADAjBHgQ8wPJrEACiAzRnRACShCAxgiAY+SA4ZJgIYOLA0dGUpAhgiADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-(2-pyridyl)-1H-pyrazol-4-yl]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-(2-pyridinyl)-1H-pyrazol-4-yl]quinoline

> <PUBCHEM_IUPAC_NAME>
4-(5-pyridin-2-yl-1H-pyrazol-4-yl)quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(5-pyridin-2-yl-1H-pyrazol-4-yl)quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-(2-pyridyl)-1H-pyrazol-4-yl]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IBCXZJCWDGCXQT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
272.106196

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12N4

> <PUBCHEM_MOLECULAR_WEIGHT>
272.30398

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
54.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.106196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  8  8
10  15  8
12  18  8
13  16  8
14  17  8
16  17  8
18  19  8
19  21  8
2  15  8
2  9  8
20  21  8
3  11  8
4  12  8
4  20  8
5  10  8
5  7  8
6  11  8
6  8  8
7  13  8
7  9  8
9  14  8

$$$$