
 CHEMBL73699

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0029    0.4061   -0.2802 C   0  0  0  0  0
    2.4337    0.2970   -0.0320 N   0  0  0  0  0
    3.2504    1.4691   -0.1317 C   0  0  0  0  0
    2.8506    2.5190   -0.9789 C   0  0  0  0  0
    3.6472    3.6544   -1.1627 C   0  0  0  0  0
    4.8637    3.7681   -0.5025 C   0  0  0  0  0
    5.2675    2.7618    0.3694 C   0  0  0  0  0
    4.4540    1.6332    0.5830 C   0  0  0  0  0
    4.8880    0.6742    1.6418 C   0  0  0  0  0
    4.9437   -0.6057    1.4758 N   0  0  0  0  0
    4.5023   -1.1254    0.1897 C   0  0  0  0  0
    2.9508   -0.9978    0.1477 C   0  0  0  0  0
    2.2158   -1.9868    0.2528 O   0  0  0  0  0
    4.9042   -2.5064    0.1904 N   0  0  0  0  0
    5.0800   -3.1980   -0.9812 C   0  0  0  0  0
    5.0067   -2.6842   -2.0919 O   0  0  0  0  0
    5.3575   -4.6545   -0.8381 C   0  0  0  0  0
    5.9783   -5.1753    0.3045 C   0  0  0  0  0
    6.2249   -6.5478    0.4069 C   0  0  0  0  0
    5.8622   -7.4177   -0.6328 C   0  0  0  0  0
    5.2588   -6.8848   -1.7838 C   0  0  0  0  0
    5.0132   -5.5125   -1.8880 C   0  0  0  0  0
    6.1137   -8.9032   -0.5310 C   0  0  0  0  0
    4.9667   -9.6326   -0.6142 F   0  0  0  0  0
    6.9239   -9.3647   -1.5233 F   0  0  0  0  0
    6.7073   -9.2760    0.6376 F   0  0  0  0  0
    5.2865    1.2111    2.9844 C   0  0  0  0  0
    6.2461    0.5203    3.7350 C   0  0  0  0  0
    6.6314    0.9943    4.9902 C   0  0  0  0  0
    6.0552    2.1552    5.5042 C   0  0  0  0  0
    5.0858    2.8378    4.7702 C   0  0  0  0  0
    4.6945    2.3647    3.5157 C   0  0  0  0  0
    0.6124    1.3363    0.1453 H   0  0  0  0  0
    0.4556   -0.4209    0.1824 H   0  0  0  0  0
    0.8235    0.3732   -1.3594 H   0  0  0  0  0
    1.9312    2.4585   -1.5561 H   0  0  0  0  0
    3.3223    4.4398   -1.8416 H   0  0  0  0  0
    5.4933    4.6407   -0.6595 H   0  0  0  0  0
    6.2170    2.8675    0.8911 H   0  0  0  0  0
    4.9615   -0.6277   -0.6717 H   0  0  0  0  0
    4.6625   -3.0037    1.0331 H   0  0  0  0  0
    6.2964   -4.5230    1.1141 H   0  0  0  0  0
    6.7079   -6.9342    1.3039 H   0  0  0  0  0
    4.9762   -7.5399   -2.6071 H   0  0  0  0  0
    4.5459   -5.1131   -2.7865 H   0  0  0  0  0
    6.6974   -0.3894    3.3449 H   0  0  0  0  0
    7.3776    0.4543    5.5680 H   0  0  0  0  0
    6.3548    2.5222    6.4829 H   0  0  0  0  0
    4.6276    3.7348    5.1796 H   0  0  0  0  0
    3.9177    2.8992    2.9757 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>
CHEMBL73699

>  <PubChem CID>
14208311

>  <Formula>
C24H18F3N3O2

>  <Molecular Weight>
437.422000

>  <IUPAC Name>
N-(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(=NC(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)

>  <InChI Key>
AXZHYJFBBATDMR-UHFFFAOYSA-N

