
 CHEMBL1629865

 45 48  0  0  0  0  0  0  0  0999 V2000
    2.6835    0.6293    2.4138 C   0  0  0  0  0
    3.3246    0.3112    1.0961 C   0  0  0  0  0
    3.2233    1.2370    0.1183 N   0  0  0  0  0
    3.7820    0.9365   -1.0709 C   0  0  0  0  0
    4.4382   -0.2549   -1.3387 C   0  0  0  0  0
    4.5524   -1.2190   -0.3297 C   0  0  0  0  0
    3.9811   -0.9056    0.9137 C   0  0  0  0  0
    5.2274   -2.5157   -0.5697 C   0  0  0  0  0
    6.3642   -2.6138   -1.3945 C   0  0  0  0  0
    6.9909   -3.8468   -1.6378 C   0  0  0  0  0
    6.4802   -5.0107   -1.0587 C   0  0  0  0  0
    5.3628   -4.9369   -0.2316 C   0  0  0  0  0
    4.7448   -3.7060    0.0054 C   0  0  0  0  0
    8.1715   -3.8934   -2.5508 C   0  0  0  0  0
    8.2414   -3.0439   -3.5292 N   0  0  0  0  0
    9.2851   -3.0588   -4.4753 C   0  0  0  0  0
    9.8636   -4.2065   -5.0617 C   0  0  0  0  0
   10.7417   -4.0695   -6.1508 C   0  0  0  0  0
   11.1106   -2.8053   -6.6355 C   0  0  0  0  0
   10.5574   -1.6705   -6.0345 C   0  0  0  0  0
    9.6487   -1.8026   -4.9813 C   0  0  0  0  0
   12.0899   -2.6581   -7.7742 C   0  0  0  0  0
   11.5569   -2.0007   -8.8399 F   0  0  0  0  0
   13.1996   -1.9556   -7.4153 F   0  0  0  0  0
   12.5429   -3.8485   -8.2571 F   0  0  0  0  0
    9.6211   -5.5289   -4.6397 N   0  0  0  0  0
    9.2564   -5.9476   -3.3922 C   0  0  0  0  0
    9.0488   -7.1401   -3.1685 O   0  0  0  0  0
    9.2309   -4.9236   -2.2993 C   0  0  0  0  0
    2.2047    1.6136    2.3873 H   0  0  0  0  0
    3.4340    0.6351    3.2100 H   0  0  0  0  0
    1.9155   -0.1148    2.6481 H   0  0  0  0  0
    3.6802    1.7012   -1.8354 H   0  0  0  0  0
    4.8360   -0.4230   -2.3344 H   0  0  0  0  0
    4.0439   -1.6003    1.7461 H   0  0  0  0  0
    6.7811   -1.7193   -1.8541 H   0  0  0  0  0
    6.9155   -5.9868   -1.2589 H   0  0  0  0  0
    4.9574   -5.8411    0.2158 H   0  0  0  0  0
    3.8546   -3.6942    0.6318 H   0  0  0  0  0
   11.1768   -4.9570   -6.6102 H   0  0  0  0  0
   10.8149   -0.6752   -6.3946 H   0  0  0  0  0
    9.1910   -0.9105   -4.5574 H   0  0  0  0  0
    9.8315   -6.2900   -5.2736 H   0  0  0  0  0
    9.0928   -5.4269   -1.3386 H   0  0  0  0  0
   10.2100   -4.4346   -2.2346 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 29  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 27  1  0  0  0
 26 43  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 44  1  0  0  0
 29 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1629865

>  <PubChem CID>
11211597

>  <Formula>
C22H16F3N3O

>  <Molecular Weight>
395.385000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC=CC(=C1)C2=CC(=CC=C2)C3=NC4=C(C=C(C=C4)C(F)(F)F)NC(=O)C3

>  <Isomeric SMILES>
CC1=NC=CC(=C1)C2=CC(=CC=C2)C3=NC4=C(C=C(C=C4)C(F)(F)F)NC(=O)C3

>  <InChI Std. ID>
InChI=1S/C22H16F3N3O/c1-13-9-15(7-8-26-13)14-3-2-4-16(10-14)19-12-21(29)28-20-11-17(22(23,24)25)5-6-18(20)27-19/h2-11H,12H2,1H3,(H,28,29)

>  <InChI Key>
DFWDFOZNVALGES-UHFFFAOYSA-N

