12106168
  -OEChem-10101305022D

 28 30  0     0  0  0  0  0  0999 V2000
    3.3987   -2.7694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    0.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    2.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016    0.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9957   -1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137    2.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466   -0.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12106168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHQAYAAAADAjBHgw8gJJrEACiAzRnRACShCAxgiAY+SA4ZJgIIOLA0dGEpAhgiADIyAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine

> <PUBCHEM_IUPAC_NAME>
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
BILJSHVAAVZERY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
239.085876

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10FN3

> <PUBCHEM_MOLECULAR_WEIGHT>
239.247703

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=C(C=NN2)C3=CC=NC=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=C(C=NN2)C3=CC=NC=C3)F

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.085876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$