
 CHEMBL1629845

 48 51  0  0  0  0  0  0  0  0999 V2000
   10.5994   -6.2546   -0.5842 C   0  0  0  0  0
    9.9923   -4.8911   -0.7219 C   0  0  0  0  0
    8.7701   -4.8098   -1.2906 N   0  0  0  0  0
    8.2228   -3.5738   -1.4124 C   0  0  0  0  0
    8.8168   -2.3815   -0.9927 C   0  0  0  0  0
   10.0861   -2.5122   -0.4158 C   0  0  0  0  0
   10.6818   -3.7682   -0.2814 C   0  0  0  0  0
    8.1459   -1.0737   -1.1370 C   0  0  0  0  0
    8.8616    0.0865   -1.4904 C   0  0  0  0  0
    8.2224    1.3296   -1.6197 C   0  0  0  0  0
    6.8493    1.4305   -1.3799 C   0  0  0  0  0
    6.1211    0.2951   -1.0345 C   0  0  0  0  0
    6.7631   -0.9396   -0.9138 C   0  0  0  0  0
    9.0323    2.5346   -1.9702 C   0  0  0  0  0
   10.2700    2.5990   -1.5859 N   0  0  0  0  0
   11.0682    3.7419   -1.8041 C   0  0  0  0  0
   10.6566    5.0819   -1.6495 C   0  0  0  0  0
   11.6092    6.1124   -1.6743 C   0  0  0  0  0
   12.9697    5.8553   -1.9234 C   0  0  0  0  0
   13.3819    4.5233   -2.1151 C   0  0  0  0  0
   12.4290    3.4920   -2.0350 C   0  0  0  0  0
   14.8208    4.1753   -2.3876 C   0  0  0  0  0
   13.9457    7.0111   -1.9910 C   0  0  0  0  0
   14.9390    6.9189   -1.0650 F   0  0  0  0  0
   14.5629    7.1056   -3.2011 F   0  0  0  0  0
   13.3611    8.2255   -1.7828 F   0  0  0  0  0
    9.3219    5.4920   -1.4637 N   0  0  0  0  0
    8.1951    4.8515   -1.8933 C   0  0  0  0  0
    7.0816    5.3164   -1.6509 O   0  0  0  0  0
    8.3740    3.6357   -2.7477 C   0  0  0  0  0
    9.8958   -7.0288   -0.9072 H   0  0  0  0  0
   10.8611   -6.4501    0.4605 H   0  0  0  0  0
   11.4997   -6.3306   -1.2014 H   0  0  0  0  0
    7.2454   -3.5780   -1.8889 H   0  0  0  0  0
   10.6210   -1.6397   -0.0477 H   0  0  0  0  0
   11.6648   -3.8608    0.1690 H   0  0  0  0  0
    9.9322    0.0275   -1.6798 H   0  0  0  0  0
    6.3291    2.3841   -1.4277 H   0  0  0  0  0
    5.0535    0.3721   -0.8412 H   0  0  0  0  0
    6.1653   -1.7994   -0.6148 H   0  0  0  0  0
   11.2853    7.1442   -1.5369 H   0  0  0  0  0
   12.7468    2.4545   -2.1332 H   0  0  0  0  0
   14.9594    3.0942   -2.4936 H   0  0  0  0  0
   15.4577    4.5082   -1.5625 H   0  0  0  0  0
   15.1540    4.6417   -3.3199 H   0  0  0  0  0
    9.1411    6.4122   -1.0811 H   0  0  0  0  0
    7.4039    3.3311   -3.1511 H   0  0  0  0  0
    8.9862    3.8885   -3.6217 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 14 30  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 27  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1629845

>  <PubChem CID>
22317724

>  <Formula>
C23H18F3N3O

>  <Molecular Weight>
409.412000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C23H18F3N3O/c1-13-8-20-21(10-18(13)23(24,25)26)29-22(30)11-19(28-20)16-5-3-4-15(9-16)17-7-6-14(2)27-12-17/h3-10,12H,11H2,1-2H3,(H,29,30)

>  <InChI Key>
AYLJVNQNTREPFM-UHFFFAOYSA-N

