70679468
  -OEChem-05092415232D

 61 64  0     0  0  0  0  0  0999 V2000
    3.7976    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2393    4.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    9.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3438   10.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6322    1.8547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    6.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    3.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    8.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    4.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459    3.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0970    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028    3.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811    1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8401    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393    6.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    6.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    5.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393    7.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    7.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    5.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    2.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733    9.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056    1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393    9.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2044    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    9.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220   10.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220   11.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    2.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6094    1.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855    3.8837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059    4.0494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    1.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722    0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4149    2.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686    3.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0929    1.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4514    6.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8499    6.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    6.9643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    6.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8499    7.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4514    8.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    8.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    7.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648    5.8698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    3.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222    1.9964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    0.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2818    8.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4386   10.1282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5742   11.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 61  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
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 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
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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>
70679468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAWJAAAA8WIAAAAAAAAAB8AAAHgIYAAAADQ7hniY8xJPIBECqA7131AKSDCAlpwAYmKH+btgOZvrF9/+Xvajk3hHY6ceYHwIOAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26ClN5O3.ClH/c25-18-3-5-19(6-4-18)30-22(17-7-9-26-10-8-17)20(16-27-30)23(31)28-11-13-29(14-12-28)24(32)21-2-1-15-33-21;/h1-6,15-17,26H,7-14H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
GKHUAMUQONSEJC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
503.1490951

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27Cl2N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
504.4

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

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

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
503.1490951

> <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

$$$$