447966
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 33 36  0     0  0  0  0  0  0999 V2000
   -0.0169    1.3953    0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    0.6620   -0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    3.5545    0.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    0.6966   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.7098   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3127    1.1974    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.8368   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    1.1621    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684    0.1933   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.4158   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    3.2444    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    1.7213    2.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701    1.6573    2.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572    0.1959   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4338    2.1933    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    2.1604    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    4.2392   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    5.5535   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    4.7975    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    5.8322    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.1973   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -1.4466   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    1.7518    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    1.9537    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5496    1.6386    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944   -0.1974   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457    2.5972    4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    2.5395    4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    3.9868   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    6.3448   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    5.0121    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9358    6.8479    0.0427 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

$$$$