11717091
  -OEChem-05042410302D

 46 49  0     0  0  0  0  0  0999 V2000
    7.1962   -1.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    3.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2282    1.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052    2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6929    2.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771    0.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948    2.1260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    3.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    3.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    2.7835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482    0.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443    1.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11717091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB/AAAHAAYAAAADQjBHgQ+gJJrEACiAzRnRACShCAxgiAY+SA4ZJgIYOLA0dGUpAhgiADIyAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-propan-2-ylphenyl)-4-(5-pyridin-2-yl-1<I>H</I>-pyrazol-4-yl)pyridine

> <PUBCHEM_IUPAC_NAME>
2-(4-propan-2-ylphenyl)-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-propan-2-ylphenyl)-4-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N4/c1-15(2)16-6-8-17(9-7-16)21-13-18(10-12-24-21)19-14-25-26-22(19)20-5-3-4-11-23-20/h3-15H,1-2H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
VMRIQAPFNJVYQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
340.16879665

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N4

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C2=NC=CC(=C2)C3=C(NN=C3)C4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C2=NC=CC(=C2)C3=C(NN=C3)C4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
54.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.16879665

> <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>
1  12  8
1  22  8
12  17  8
13  17  8
13  19  8
16  18  8
16  20  8
19  22  8
2  18  8
2  3  8
21  23  8
23  24  8
24  26  8
25  26  8
3  20  8
4  21  8
4  25  8
6  8  8
6  9  8
7  14  8
7  15  8
8  14  8
9  15  8

$$$$