
 CHEMBL497359

 44 48  0  0  0  0  0  0  0  0999 V2000
   -1.4162    0.3992    1.2767 C   0  0  0  0  0
   -2.8753   -0.0504    1.3387 C   0  0  0  0  0
   -3.5749    0.3145    0.0975 N   0  0  0  0  0
   -2.9925   -0.3043   -1.0963 C   0  0  0  0  0
   -1.5457    0.1577   -1.2616 C   0  0  0  0  0
   -0.7345   -0.1308    0.0094 C   0  0  0  0  0
    0.6777    0.3284   -0.1109 C   0  0  0  0  0
    1.2008    1.6054   -0.2499 C   0  0  0  0  0
    2.5895    1.7496   -0.3481 C   0  0  0  0  0
    3.4339    0.6275   -0.3064 C   0  0  0  0  0
    2.8985   -0.6526   -0.1647 C   0  0  0  0  0
    1.5220   -0.7637   -0.0693 C   0  0  0  0  0
    0.7274   -1.9720    0.0819 C   0  0  0  0  0
    1.1384   -3.1124    0.1449 O   0  0  0  0  0
   -0.5786   -1.5736    0.1324 O   0  0  0  0  0
   -4.0919    1.5719    0.0371 C   0  0  0  0  0
   -3.9814    2.5380    0.9209 N   0  0  0  0  0
   -4.7092    3.5898    0.4244 C   0  0  0  0  0
   -5.2878    3.2610   -0.7935 C   0  0  0  0  0
   -4.8909    1.9668   -1.0076 N   0  0  0  0  0
   -6.0895    4.1380   -1.5296 C   0  0  0  0  0
   -6.3050    5.4198   -0.9860 C   0  0  0  0  0
   -5.7276    5.7688    0.2491 C   0  0  0  0  0
   -4.9286    4.8642    0.9638 C   0  0  0  0  0
   -7.1594    6.4304   -1.7185 C   0  0  0  0  0
   -8.2480    6.8145   -0.9967 F   0  0  0  0  0
   -6.4791    7.5739   -2.0086 F   0  0  0  0  0
   -7.6427    5.9736   -2.9079 F   0  0  0  0  0
   -0.9005    0.0349    2.1743 H   0  0  0  0  0
   -1.3691    1.4954    1.3014 H   0  0  0  0  0
   -2.9257   -1.1389    1.4668 H   0  0  0  0  0
   -3.3696    0.3770    2.2204 H   0  0  0  0  0
   -3.5636   -0.0748   -2.0026 H   0  0  0  0  0
   -3.0304   -1.3955   -0.9887 H   0  0  0  0  0
   -1.1105   -0.3631   -2.1242 H   0  0  0  0  0
   -1.5280    1.2315   -1.4889 H   0  0  0  0  0
    0.5553    2.4797   -0.2805 H   0  0  0  0  0
    3.0220    2.7427   -0.4566 H   0  0  0  0  0
    4.5108    0.7595   -0.3838 H   0  0  0  0  0
    3.5339   -1.5318   -0.1291 H   0  0  0  0  0
   -5.1730    1.3773   -1.7731 H   0  0  0  0  0
   -6.5287    3.8422   -2.4782 H   0  0  0  0  0
   -5.9013    6.7596    0.6689 H   0  0  0  0  0
   -4.4890    5.1340    1.9177 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 44  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL497359

>  <PubChem CID>
10110741

>  <Formula>
C20H16F3N3O2

>  <Molecular Weight>
387.362000

>  <IUPAC Name>
1'-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,4'-piperidine]-1-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C4=NC5=C(N4)C=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCC12C3=CC=CC=C3C(=O)O2)C4=NC5=C(N4)C=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H16F3N3O2/c21-20(22,23)12-5-6-15-16(11-12)25-18(24-15)26-9-7-19(8-10-26)14-4-2-1-3-13(14)17(27)28-19/h1-6,11H,7-10H2,(H,24,25)

>  <InChI Key>
GOSQWFMKXKORBV-UHFFFAOYSA-N

