70679469
  -OEChem-04252407182D

 61 64  0     0  0  0  0  0  0999 V2000
    9.8165    5.3892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    4.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    9.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   10.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    1.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    6.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    3.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    8.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    4.1731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4749    3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    3.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    1.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180    2.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    4.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    6.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    6.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    5.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    7.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    7.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    9.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823    0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308    9.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999    9.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   10.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6527    3.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874    1.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    3.5365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    0.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929    2.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    3.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709    1.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    5.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    6.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    6.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    5.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2278    7.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    8.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6731    8.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746    7.4018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    5.5227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    0.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    8.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    9.7811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9521   11.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8165    5.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 61  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  2  0  0  0  0
  5 28  1  0  0  0  0
  5 34  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 44  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 25  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 54  1  0  0  0  0
 27 30  2  0  0  0  0
 27 55  1  0  0  0  0
 28 32  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  2  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
698

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAEAAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAAAB8AAAHwAYAAAADQzhng48xJPIBECqA7131AKSDCAlogAYmKH+bNgOZvrE9f+Xvajk3hHY6ceYHwIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[1-(3-fluorophenyl)-5-(4-piperidyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-furyl)methanone;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[[1-(3-fluorophenyl)-5-(4-piperidinyl)-4-pyrazolyl]-oxomethyl]-1-piperazinyl]-(2-furanyl)methanone;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[1-(3-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

> <PUBCHEM_IUPAC_NAME>
[4-[1-(3-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[1-(3-fluorophenyl)-5-piperidin-4-yl-pyrazol-4-yl]carbonylpiperazin-1-yl]-(furan-2-yl)methanone;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[1-(3-fluorophenyl)-5-(4-piperidyl)pyrazole-4-carbonyl]piperazino]-(2-furyl)methanone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26FN5O3.ClH/c25-18-3-1-4-19(15-18)30-22(17-6-8-26-9-7-17)20(16-27-30)23(31)28-10-12-29(13-11-28)24(32)21-5-2-14-33-21;/h1-5,14-17,26H,6-13H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
VEPSYGLBDKDTDN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
487.1786456

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27ClFN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
488.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCC1C2=C(C=NN2C3=CC(=CC=C3)F)C(=O)N4CCN(CC4)C(=O)C5=CC=CO5.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCC1C2=C(C=NN2C3=CC(=CC=C3)F)C(=O)N4CCN(CC4)C(=O)C5=CC=CO5.Cl

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
487.1786456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  23  8
14  17  8
17  23  8
24  26  8
24  27  8
26  29  8
27  30  8
28  32  8
29  31  8
30  31  8
32  33  8
33  34  8
5  28  8
5  34  8
8  10  8
8  14  8

$$$$