
 CHEMBL1629856

 54 57  0  0  0  0  0  0  0  0999 V2000
    6.7637    3.1836    1.3958 C   0  0  0  0  0
    5.5050    2.6178    2.0359 C   0  0  0  0  0
    4.3492    2.6173    1.0697 C   0  0  0  0  0
    3.4817    3.7059    1.0001 C   0  0  0  0  0
    2.4392    3.7150    0.0624 C   0  0  0  0  0
    2.3271    2.5926   -0.7693 C   0  0  0  0  0
    3.2229    1.5347   -0.6370 C   0  0  0  0  0
    4.2285    1.5388    0.2645 N   0  0  0  0  0
    3.0920    0.3249   -1.5130 C   0  0  0  0  0
    1.5069    4.8606   -0.0537 C   0  0  0  0  0
    0.1457    4.6737   -0.3633 C   0  0  0  0  0
   -0.7361    5.7594   -0.4922 C   0  0  0  0  0
   -0.2615    7.0608   -0.3151 C   0  0  0  0  0
    1.0784    7.2704    0.0028 C   0  0  0  0  0
    1.9490    6.1839    0.1273 C   0  0  0  0  0
   -2.1594    5.4975   -0.8626 C   0  0  0  0  0
   -2.4367    4.4706   -1.6048 N   0  0  0  0  0
   -3.7422    4.1919   -2.0568 C   0  0  0  0  0
   -4.6794    5.1353   -2.5269 C   0  0  0  0  0
   -5.8560    4.6947   -3.1544 C   0  0  0  0  0
   -6.1648    3.3266   -3.2727 C   0  0  0  0  0
   -5.2482    2.3812   -2.7767 C   0  0  0  0  0
   -4.0497    2.8298   -2.1945 C   0  0  0  0  0
   -5.5075    0.9020   -2.8773 C   0  0  0  0  0
   -7.4711    2.9098   -3.9153 C   0  0  0  0  0
   -7.2936    2.1186   -5.0086 F   0  0  0  0  0
   -8.2722    2.2091   -3.0660 F   0  0  0  0  0
   -8.2240    3.9635   -4.3426 F   0  0  0  0  0
   -4.5290    6.5319   -2.4255 N   0  0  0  0  0
   -3.8123    7.2220   -1.4897 C   0  0  0  0  0
   -3.7457    8.4498   -1.5351 O   0  0  0  0  0
   -3.2141    6.4393   -0.3623 C   0  0  0  0  0
    7.5934    3.1656    2.1095 H   0  0  0  0  0
    6.6149    4.2200    1.0738 H   0  0  0  0  0
    7.0592    2.5993    0.5175 H   0  0  0  0  0
    5.2476    3.1938    2.9324 H   0  0  0  0  0
    5.6948    1.5902    2.3682 H   0  0  0  0  0
    3.6224    4.5382    1.6832 H   0  0  0  0  0
    1.5555    2.5385   -1.5319 H   0  0  0  0  0
    3.8824   -0.4010   -1.2958 H   0  0  0  0  0
    3.1698    0.6089   -2.5669 H   0  0  0  0  0
    2.1266   -0.1615   -1.3409 H   0  0  0  0  0
   -0.2467    3.6678   -0.5012 H   0  0  0  0  0
   -0.9050    7.9271   -0.4470 H   0  0  0  0  0
    1.4532    8.2829    0.1351 H   0  0  0  0  0
    2.9954    6.3915    0.3447 H   0  0  0  0  0
   -6.5694    5.4289   -3.5291 H   0  0  0  0  0
   -3.3116    2.1044   -1.8527 H   0  0  0  0  0
   -4.6966    0.3207   -2.4259 H   0  0  0  0  0
   -5.5854    0.5993   -3.9260 H   0  0  0  0  0
   -6.4296    0.6399   -2.3498 H   0  0  0  0  0
   -5.0828    7.1277   -3.0286 H   0  0  0  0  0
   -2.8235    7.1313    0.3893 H   0  0  0  0  0
   -4.0018    5.8709    0.1468 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 16 32  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 29  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1629856

>  <PubChem CID>
11351088

>  <Formula>
C25H22F3N3O

>  <Molecular Weight>
437.466000

>  <IUPAC Name>
4-[3-(2-ethyl-6-methylpyridin-4-yl)phenyl]-7-methyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC(=CC(=N1)C)C2=CC(=CC=C2)C3=NC4=C(C=C(C(=C4)C)C(F)(F)F)NC(=O)C3

>  <Isomeric SMILES>
CCC1=CC(=CC(=N1)C)C2=CC(=CC=C2)C3=NC4=C(C=C(C(=C4)C)C(F)(F)F)NC(=O)C3

>  <InChI Std. ID>
InChI=1S/C25H22F3N3O/c1-4-19-11-18(9-15(3)29-19)16-6-5-7-17(10-16)21-13-24(32)31-23-12-20(25(26,27)28)14(2)8-22(23)30-21/h5-12H,4,13H2,1-3H3,(H,31,32)

>  <InChI Key>
AFSJGBXRHLXBHV-UHFFFAOYSA-N

