
 CHEMBL1907842

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0734    0.3705   -0.3308 C   0  0  0  0  0
    2.5093    0.2948   -0.1004 N   0  0  0  0  0
    3.2943    1.4880   -0.2022 C   0  0  0  0  0
    2.8644    2.5317   -1.0416 C   0  0  0  0  0
    3.6373    3.6830   -1.2297 C   0  0  0  0  0
    4.8593    3.8185   -0.5829 C   0  0  0  0  0
    5.2896    2.8202    0.2849 C   0  0  0  0  0
    4.4975    1.6785    0.5042 C   0  0  0  0  0
    4.9413    0.7375    1.5732 C   0  0  0  0  0
    5.0333   -0.5411    1.4145 N   0  0  0  0  0
    4.6172   -1.0741    0.1240 C   0  0  0  0  0
    3.0627   -0.9867    0.0697 C   0  0  0  0  0
    2.3535   -1.9974    0.1625 O   0  0  0  0  0
    5.0581   -2.4433    0.1311 N   0  0  0  0  0
    5.3115   -3.1240   -1.0322 C   0  0  0  0  0
    5.2567   -2.6108   -2.1449 O   0  0  0  0  0
    5.6648   -4.5646   -0.8810 C   0  0  0  0  0
    5.4630   -5.4265   -1.9651 C   0  0  0  0  0
    5.7921   -6.7820   -1.8602 C   0  0  0  0  0
    6.3365   -7.2938   -0.6724 C   0  0  0  0  0
    6.5539   -6.4202    0.4049 C   0  0  0  0  0
    6.2260   -5.0653    0.3011 C   0  0  0  0  0
    6.6950   -8.7544   -0.5373 C   0  0  0  0  0
    8.0149   -8.9419   -0.2576 F   0  0  0  0  0
    6.0109   -9.3657    0.4696 F   0  0  0  0  0
    6.4432   -9.4867   -1.6577 F   0  0  0  0  0
    5.2932    1.2957    2.9199 C   0  0  0  0  0
    4.6569    2.4387    3.4229 C   0  0  0  0  0
    4.9999    2.9350    4.6821 C   0  0  0  0  0
    5.9656    2.2852    5.4495 C   0  0  0  0  0
    6.5859    1.1345    4.9640 C   0  0  0  0  0
    6.2486    0.6373    3.7037 C   0  0  0  0  0
    0.6659    1.2843    0.1140 H   0  0  0  0  0
    0.5531   -0.4765    0.1266 H   0  0  0  0  0
    0.8810    0.3495   -1.4078 H   0  0  0  0  0
    1.9397    2.4550   -1.6079 H   0  0  0  0  0
    3.2896    4.4646   -1.9019 H   0  0  0  0  0
    5.4706    4.7030   -0.7449 H   0  0  0  0  0
    6.2397    2.9431    0.8019 H   0  0  0  0  0
    5.0691   -0.5642   -0.7344 H   0  0  0  0  0
    4.8083   -2.9502    0.9653 H   0  0  0  0  0
    5.0451   -5.0432   -2.8946 H   0  0  0  0  0
    5.6213   -7.4358   -2.7147 H   0  0  0  0  0
    6.9889   -6.7938    1.3314 H   0  0  0  0  0
    6.4378   -4.4102    1.1422 H   0  0  0  0  0
    3.8813    2.9473    2.8566 H   0  0  0  0  0
    4.5067    3.8235    5.0684 H   0  0  0  0  0
    6.2277    2.6698    6.4321 H   0  0  0  0  0
    7.3291    0.6204    5.5683 H   0  0  0  0  0
    6.7333   -0.2645    3.3360 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 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 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  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 46  1  0  0  0
 29 30  2  0  0  0
 29 47  1  0  0  0
 30 31  1  0  0  0
 30 48  1  0  0  0
 31 32  2  0  0  0
 31 49  1  0  0  0
 32 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1907842

>  <PubChem CID>
14208313

>  <Formula>
C24H18F3N3O2

>  <Molecular Weight>
437.422000

>  <IUPAC Name>
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-(trifluoromethyl)benzamide

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC=C(C=C3)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)C3=CC=C(C=C3)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H18F3N3O2/c1-30-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)28-21(23(30)32)29-22(31)16-11-13-17(14-12-16)24(25,26)27/h2-14,21H,1H3,(H,29,31)/t21-/m0/s1

>  <InChI Key>
AXZHYJFBBATDMR-NRFANRHFSA-N

