
 CHEMBL76512

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.4455    0.8507    0.0973 C   0  0  0  0  0
    1.8898    0.5270    0.1972 C   0  0  0  0  0
    2.9310    1.4123    0.0181 C   0  0  0  0  0
    4.1105    0.6889    0.2607 C   0  0  0  0  0
    3.8379   -0.5914    0.5600 N   0  0  0  0  0
    2.4698   -0.7007    0.5175 N   0  0  0  0  0
    1.8775   -1.9793    0.8014 C   0  0  0  0  0
    2.7089   -3.0325    1.2247 C   0  0  0  0  0
    2.1829   -4.2904    1.5289 C   0  0  0  0  0
    0.8161   -4.5243    1.4149 C   0  0  0  0  0
   -0.0367   -3.5011    0.9869 C   0  0  0  0  0
    0.5062   -2.2349    0.6776 C   0  0  0  0  0
   -1.5244   -3.7272    0.8511 C   0  0  0  0  0
   -2.2481   -2.8850    1.6402 F   0  0  0  0  0
   -1.9658   -3.5153   -0.4198 F   0  0  0  0  0
   -1.9227   -4.9860    1.1822 F   0  0  0  0  0
    5.4812    1.2275    0.2081 C   0  0  0  0  0
    5.6827    2.4132   -0.0318 O   0  0  0  0  0
    6.4483    0.2647    0.4332 N   0  0  0  0  0
    7.8462    0.4361    0.4442 C   0  0  0  0  0
    8.6353   -0.7121    0.5764 C   0  0  0  0  0
   10.0294   -0.6130    0.5731 C   0  0  0  0  0
   10.6558    0.6223    0.4508 C   0  0  0  0  0
    9.8722    1.7644    0.3333 C   0  0  0  0  0
    8.4775    1.6783    0.3285 C   0  0  0  0  0
   10.6322    3.3035    0.1927 Cl  0  0  0  0  0
   10.9843   -2.0382    0.7160 Cl  0  0  0  0  0
    0.3041    1.9282   -0.0471 H   0  0  0  0  0
   -0.0877    0.5870    1.0152 H   0  0  0  0  0
   -0.0099    0.3564   -0.7659 H   0  0  0  0  0
    2.8562    2.4616   -0.2384 H   0  0  0  0  0
    3.7831   -2.8902    1.3352 H   0  0  0  0  0
    2.8447   -5.0886    1.8600 H   0  0  0  0  0
    0.4187   -5.5091    1.6586 H   0  0  0  0  0
   -0.1953   -1.4890    0.3283 H   0  0  0  0  0
    6.0665   -0.6672    0.5718 H   0  0  0  0  0
    8.1738   -1.6918    0.6700 H   0  0  0  0  0
   11.7395    0.6962    0.4474 H   0  0  0  0  0
    7.9103    2.5996    0.2402 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 35  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL76512

>  <PubChem CID>
10047390

>  <Formula>
C18H12Cl2F3N3O

>  <Molecular Weight>
414.209000

>  <IUPAC Name>
N-(3,5-dichlorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=NN1C2=CC=CC(=C2)C(F)(F)F)C(=O)NC3=CC(=CC(=C3)Cl)Cl

>  <Isomeric SMILES>
CC1=CC(=NN1C2=CC=CC(=C2)C(F)(F)F)C(=O)NC3=CC(=CC(=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H12Cl2F3N3O/c1-10-5-16(17(27)24-14-8-12(19)7-13(20)9-14)25-26(10)15-4-2-3-11(6-15)18(21,22)23/h2-9H,1H3,(H,24,27)

>  <InChI Key>
BCIWBGOVEQJTBV-UHFFFAOYSA-N

