
 Rimonabant

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.9089    1.8872    0.9585 C   0  0  0  0  0
    3.2158    2.1044    0.2748 C   0  0  0  0  0
    3.7897    3.3169   -0.1070 C   0  0  0  0  0
    5.0410    2.9934   -0.6512 N   0  0  0  0  0
    5.1625    1.6545   -0.8190 N   0  0  0  0  0
    4.0760    1.1052   -0.2596 C   0  0  0  0  0
    3.8562   -0.3564   -0.3016 C   0  0  0  0  0
    2.8839   -0.8943    0.2223 O   0  0  0  0  0
    4.8280   -1.0363   -1.0294 N   0  0  0  0  0
    4.6931   -2.4157   -1.2445 N   0  0  0  0  0
    5.9470   -3.1480   -1.0703 C   0  0  0  0  0
    5.6669   -4.6524   -1.0808 C   0  0  0  0  0
    4.9237   -5.0824   -2.3442 C   0  0  0  0  0
    3.7008   -4.2031   -2.5928 C   0  0  0  0  0
    4.0544   -2.7172   -2.5292 C   0  0  0  0  0
    6.1550    3.8478   -0.9496 C   0  0  0  0  0
    7.1778    3.4817   -1.8516 C   0  0  0  0  0
    8.2768    4.3322   -2.0564 C   0  0  0  0  0
    8.3654    5.5447   -1.3829 C   0  0  0  0  0
    7.3674    5.9236   -0.4954 C   0  0  0  0  0
    6.2756    5.0776   -0.2716 C   0  0  0  0  0
    9.7140    6.5777   -1.6482 Cl  0  0  0  0  0
    7.1699    2.0668   -2.8555 Cl  0  0  0  0  0
    3.1603    4.6488   -0.1007 C   0  0  0  0  0
    2.5491    5.1522    1.0568 C   0  0  0  0  0
    1.8712    6.3753    1.0349 C   0  0  0  0  0
    1.8198    7.1167   -0.1417 C   0  0  0  0  0
    2.4371    6.6437   -1.2965 C   0  0  0  0  0
    3.0937    5.4087   -1.2792 C   0  0  0  0  0
    0.9834    8.6190   -0.1709 Cl  0  0  0  0  0
    1.7799    0.8603    1.3048 H   0  0  0  0  0
    1.0803    2.1291    0.2867 H   0  0  0  0  0
    1.8288    2.5093    1.8540 H   0  0  0  0  0
    5.5631   -0.4825   -1.4676 H   0  0  0  0  0
    6.4069   -2.8872   -0.1095 H   0  0  0  0  0
    6.6668   -2.8891   -1.8575 H   0  0  0  0  0
    6.6082   -5.2071   -0.9990 H   0  0  0  0  0
    5.0648   -4.9155   -0.2011 H   0  0  0  0  0
    5.6001   -5.0146   -3.2045 H   0  0  0  0  0
    4.6165   -6.1308   -2.2579 H   0  0  0  0  0
    3.2655   -4.4407   -3.5699 H   0  0  0  0  0
    2.9335   -4.4265   -1.8400 H   0  0  0  0  0
    4.7101   -2.4445   -3.3664 H   0  0  0  0  0
    3.1294   -2.1381   -2.6408 H   0  0  0  0  0
    9.0621    4.0495   -2.7545 H   0  0  0  0  0
    7.4363    6.8681    0.0399 H   0  0  0  0  0
    5.5560    5.3952    0.4783 H   0  0  0  0  0
    2.5825    4.5955    1.9901 H   0  0  0  0  0
    1.3803    6.7359    1.9354 H   0  0  0  0  0
    2.3974    7.2203   -2.2170 H   0  0  0  0  0
    3.5379    5.0423   -2.2026 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
Rimonabant

>  <PubChem CID>
104850

>  <Formula>
C22H21Cl3N4O

>  <Molecular Weight>
463.787000

>  <IUPAC Name>
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)

>  <InChI Key>
JZCPYUJPEARBJL-UHFFFAOYSA-N

