
 CHEMBL2092865

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.1164    0.3325   -0.4254 C   0  0  0  0  0
    2.5430    0.2638   -0.1400 N   0  0  0  0  0
    3.3197    1.4664   -0.1844 C   0  0  0  0  0
    2.9101    2.5236   -1.0180 C   0  0  0  0  0
    3.6703    3.6913   -1.1458 C   0  0  0  0  0
    4.8603    3.8305   -0.4433 C   0  0  0  0  0
    5.2713    2.8165    0.4160 C   0  0  0  0  0
    4.4915    1.6557    0.5744 C   0  0  0  0  0
    4.9169    0.6899    1.6294 C   0  0  0  0  0
    5.0214   -0.5833    1.4415 N   0  0  0  0  0
    4.6505   -1.0930    0.1288 C   0  0  0  0  0
    3.0993   -1.0177    0.0248 C   0  0  0  0  0
    2.3959   -2.0342    0.0721 O   0  0  0  0  0
    5.1150   -2.4542    0.1247 N   0  0  0  0  0
    5.4226   -3.1112   -1.0392 C   0  0  0  0  0
    5.3622   -2.5937   -2.1489 O   0  0  0  0  0
    5.8575   -4.5305   -0.8865 C   0  0  0  0  0
    6.4517   -4.9964    0.2945 C   0  0  0  0  0
    6.8821   -6.3238    0.3910 C   0  0  0  0  0
    6.7333   -7.2031   -0.6922 C   0  0  0  0  0
    6.1462   -6.7270   -1.8755 C   0  0  0  0  0
    5.7163   -5.3997   -1.9736 C   0  0  0  0  0
    7.2046   -8.6355   -0.6051 C   0  0  0  0  0
    6.1947   -9.5293   -0.7927 F   0  0  0  0  0
    8.1465   -8.9323   -1.5428 F   0  0  0  0  0
    7.7640   -8.9528    0.5965 F   0  0  0  0  0
    5.2427    1.2116    2.9972 C   0  0  0  0  0
    4.5899    2.3326    3.5268 C   0  0  0  0  0
    4.9133    2.7912    4.8057 C   0  0  0  0  0
    5.8751    2.1257    5.5649 C   0  0  0  0  0
    6.5119    0.9966    5.0518 C   0  0  0  0  0
    6.1947    0.5373    3.7724 C   0  0  0  0  0
    0.6841    1.2375    0.0141 H   0  0  0  0  0
    0.5851   -0.5240    0.0004 H   0  0  0  0  0
    0.9668    0.3241   -1.5095 H   0  0  0  0  0
    2.0122    2.4462   -1.6261 H   0  0  0  0  0
    3.3385    4.4833   -1.8138 H   0  0  0  0  0
    5.4622    4.7290   -0.5564 H   0  0  0  0  0
    6.1981    2.9421    0.9730 H   0  0  0  0  0
    5.1242   -0.5604   -0.7037 H   0  0  0  0  0
    4.8826   -2.9739    0.9563 H   0  0  0  0  0
    6.6157   -4.3315    1.1386 H   0  0  0  0  0
    7.3466   -6.6643    1.3159 H   0  0  0  0  0
    6.0273   -7.3893   -2.7323 H   0  0  0  0  0
    5.2721   -5.0429   -2.9014 H   0  0  0  0  0
    3.8175    2.8518    2.9662 H   0  0  0  0  0
    4.4077    3.6630    5.2138 H   0  0  0  0  0
    6.1215    2.4812    6.5625 H   0  0  0  0  0
    7.2520    0.4696    5.6486 H   0  0  0  0  0
    6.6926   -0.3479    3.3826 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>
CHEMBL2092865

>  <PubChem CID>
14208312

>  <Formula>
C24H18F3N3O2

>  <Molecular Weight>
437.422000

>  <IUPAC Name>
N-[(3S)-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-/m1/s1

>  <InChI Key>
AXZHYJFBBATDMR-OAQYLSRUSA-N

