74814566
  -OEChem-05072416492D

 52 55  0     1  0  0  0  0  0999 V2000
    4.8511   -4.3874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3544    0.5604    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3511    1.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7917    1.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    0.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    1.2296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6112   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8896    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0486    0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2565   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2075   -0.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7428    1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7692    0.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395    1.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2264    0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3201   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998   -0.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    2.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   -0.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.9388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364   -0.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    4.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    2.6001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2035    1.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    4.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    4.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    4.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  2  0  0  0  0
  5 27  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 39  1  0  0  0  0
 17 25  1  0  0  0  0
 17 40  1  0  0  0  0
 18 26  2  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 29  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
74814566

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHQAYAAAADCjBHgw/0JbIEACiAzRnZACShCkxgqAZ2KA4ZJiIaOLA2dGUpAhomALIyCcQgMAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(4-fluorophenyl)-1-(p-tolyl)pyrazol-4-yl]methyl-(1-pyrimidin-4-ylethyl)ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
[3-(4-fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl-[1-(4-pyrimidinyl)ethyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-(1-pyrimidin-4-ylethyl)azanium

> <PUBCHEM_IUPAC_NAME>
[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-(1-pyrimidin-4-ylethyl)azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-(1-pyrimidin-4-ylethyl)azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(4-fluorophenyl)-1-(p-tolyl)pyrazol-4-yl]methyl-[1-(4-pyrimidyl)ethyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22FN5/c1-16-3-9-21(10-4-16)29-14-19(13-26-17(2)22-11-12-25-15-27-22)23(28-29)18-5-7-20(24)8-6-18/h3-12,14-15,17,26H,13H2,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
HMDDVVXZXPABFL-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
388.19374892

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23FN5+

> <PUBCHEM_MOLECULAR_WEIGHT>
388.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C[NH2+]C(C)C4=NC=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)F)C[NH2+]C(C)C4=NC=NC=C4

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.19374892

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  16  8
14  17  8
14  18  8
15  19  8
15  20  8
16  21  8
17  25  8
18  26  8
19  23  8
20  24  8
22  23  8
22  24  8
25  28  8
26  28  8
3  13  8
3  4  8
4  10  8
5  12  8
5  27  8
6  21  8
6  27  8
7  11  3
9  10  8
9  13  8

$$$$