
 CHEMBL605757

 58 62  0  0  0  0  0  0  0  0999 V2000
   -3.9430   -6.0162    8.6606 C   0  0  0  0  0
   -2.4481   -5.9549    8.9499 C   0  0  0  0  0
   -1.6502   -5.6496    7.6844 C   0  0  0  0  0
   -2.1364   -4.3957    6.9487 C   0  0  0  0  0
   -3.6607   -4.3775    6.7625 C   0  0  0  0  0
   -4.4313   -4.7130    8.0384 C   0  0  0  0  0
   -1.6650   -3.1940    7.6130 N   0  0  0  0  0
   -1.3688   -2.0388    6.9256 C   0  0  0  0  0
   -1.4626   -1.9234    5.7095 O   0  0  0  0  0
   -0.9079   -0.9350    7.7891 C   0  0  0  0  0
   -0.6584   -1.1380    9.0829 N   0  0  0  0  0
   -0.1662    0.0230    9.5679 N   0  0  0  0  0
   -0.1546    1.0271    8.5821 C   0  0  0  0  0
   -0.6860    0.4245    7.4344 C   0  0  0  0  0
   -0.9524    0.9983    6.0724 C   0  0  0  0  0
   -2.3763    1.0390    5.7501 N   0  0  0  0  0
   -3.4567    1.0113    6.5852 C   0  0  0  0  0
   -4.5655    1.0117    5.8822 N   0  0  0  0  0
   -4.1089    1.0611    4.5971 C   0  0  0  0  0
   -2.7824    1.1373    4.4654 N   0  0  0  0  0
    0.4222    2.3787    8.7289 C   0  0  0  0  0
    1.6697    2.5737    9.3474 C   0  0  0  0  0
    2.2130    3.8564    9.4883 C   0  0  0  0  0
    1.5371    4.9560    8.9699 C   0  0  0  0  0
    0.3156    4.7846    8.3260 C   0  0  0  0  0
   -0.2445    3.5059    8.2220 C   0  0  0  0  0
    2.2122    6.5292    9.1246 Cl  0  0  0  0  0
    0.1193    0.0858   10.9674 C   0  0  0  0  0
    0.5969   -1.0401   11.6748 C   0  0  0  0  0
    0.7827   -0.9756   13.0615 C   0  0  0  0  0
    0.5093    0.2028   13.7478 C   0  0  0  0  0
    0.0536    1.3248   13.0633 C   0  0  0  0  0
   -0.1501    1.2679   11.6802 C   0  0  0  0  0
    0.7405    0.2704   15.4500 Cl  0  0  0  0  0
    1.1156   -2.5236   10.9380 Cl  0  0  0  0  0
   -4.1513   -6.8506    7.9783 H   0  0  0  0  0
   -4.4929   -6.2157    9.5863 H   0  0  0  0  0
   -2.1151   -6.9112    9.3690 H   0  0  0  0  0
   -2.2518   -5.1892    9.7101 H   0  0  0  0  0
   -0.5878   -5.5527    7.9394 H   0  0  0  0  0
   -1.7349   -6.5076    7.0056 H   0  0  0  0  0
   -1.6816   -4.3990    5.9504 H   0  0  0  0  0
   -3.9941   -3.4031    6.3849 H   0  0  0  0  0
   -3.9258   -5.1178    5.9967 H   0  0  0  0  0
   -4.3239   -3.8968    8.7629 H   0  0  0  0  0
   -5.4999   -4.7959    7.8084 H   0  0  0  0  0
   -1.5801   -3.1447    8.6249 H   0  0  0  0  0
   -0.4613    0.3932    5.3023 H   0  0  0  0  0
   -0.5848    2.0200    5.9634 H   0  0  0  0  0
   -3.3902    0.9731    7.6633 H   0  0  0  0  0
   -4.7633    1.0509    3.7347 H   0  0  0  0  0
    2.2386    1.7319    9.7374 H   0  0  0  0  0
    3.1656    3.9873    9.9969 H   0  0  0  0  0
   -0.2075    5.6402    7.9048 H   0  0  0  0  0
   -1.2122    3.4131    7.7342 H   0  0  0  0  0
    1.1514   -1.8429   13.6042 H   0  0  0  0  0
   -0.1632    2.2441   13.6036 H   0  0  0  0  0
   -0.5652    2.1488   11.1975 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6 45  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  2  0  0  0
 13 21  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL605757

>  <PubChem CID>
46231251

>  <Formula>
C25H23Cl3N6O

>  <Molecular Weight>
529.850000

>  <IUPAC Name>
5-(4-chlorophenyl)-N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)NC(=O)C2=NN(C(=C2CN3C=NC=N3)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1CCC(CC1)NC(=O)C2=NN(C(=C2CN3C=NC=N3)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C25H23Cl3N6O/c26-17-8-6-16(7-9-17)24-20(13-33-15-29-14-30-33)23(25(35)31-19-4-2-1-3-5-19)32-34(24)22-11-10-18(27)12-21(22)28/h6-12,14-15,19H,1-5,13H2,(H,31,35)

>  <InChI Key>
BFLRUXLFRXIHPT-UHFFFAOYSA-N

