2125
  -OEChem-05102409532D

 51 54  0     0  0  0  0  0  0999 V2000
   10.8656   -1.0357    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -1.3874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -4.3874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5714    2.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -0.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -1.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1714   -1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7067    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9146   -0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    4.9014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    4.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    4.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    4.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    3.7161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    2.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    3.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    2.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    1.9644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    1.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418    1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046    2.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    2.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7596   -1.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    1.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3004   -2.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1674    0.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494   -3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554   -3.1974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 47  1  0  0  0  0
 25 29  2  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 27 30  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2125

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAGAgAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgI4AAAADArDniQywJJqAACqAyVyVACSBCAnBwAauCGoZtgIYPLB19HEpQhgiADIyQcciMCOAABAAACAABAAAIAAAQAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(1-piperidyl)pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(1-piperidinyl)-3-pyrazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-<I>N</I>-piperidin-1-ylpyrazole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-yl-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidino-pyrazole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
BUZAJRPLUGXRAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
554.01371

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21Cl2IN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
555.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I

> <PUBCHEM_CACTVS_TPSA>
50.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.01371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  16  8
16  17  8
18  21  8
18  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  29  8
27  30  8
28  30  8
7  17  8
7  8  8
8  15  8

$$$$