
 CHEMBL1907850

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.9923    0.4892   -0.1783 C   0  0  0  0  0
    2.4212    0.3060    0.0346 N   0  0  0  0  0
    3.2940    1.4364   -0.0917 C   0  0  0  0  0
    2.9235    2.5007   -0.9356 C   0  0  0  0  0
    3.7672    3.5962   -1.1467 C   0  0  0  0  0
    5.0040    3.6553   -0.5189 C   0  0  0  0  0
    5.3827    2.6345    0.3476 C   0  0  0  0  0
    4.5229    1.5458    0.5902 C   0  0  0  0  0
    4.9457    0.5688    1.6376 C   0  0  0  0  0
    4.9222   -0.7137    1.4838 N   0  0  0  0  0
    4.4161   -1.2186    0.2155 C   0  0  0  0  0
    2.8746   -1.0123    0.2112 C   0  0  0  0  0
    2.0935   -1.9633    0.3403 O   0  0  0  0  0
    4.7575   -2.6169    0.2138 N   0  0  0  0  0
    4.9463   -3.3050   -0.9576 C   0  0  0  0  0
    4.8920   -2.7821   -2.0652 O   0  0  0  0  0
    5.2386   -4.7616   -0.8266 C   0  0  0  0  0
    5.7889   -5.3055    0.3432 C   0  0  0  0  0
    6.0845   -6.6706    0.4123 C   0  0  0  0  0
    5.8378   -7.4896   -0.6888 C   0  0  0  0  0
    5.3014   -6.9579   -1.8605 C   0  0  0  0  0
    5.0056   -5.5936   -1.9299 C   0  0  0  0  0
    6.2499   -9.3321   -0.5962 Br  0  0  0  0  0
    5.4578    1.0812    2.9454 C   0  0  0  0  0
    6.4942    0.3850    3.5834 C   0  0  0  0  0
    7.0048    0.8442    4.8001 C   0  0  0  0  0
    6.4793    1.9942    5.3896 C   0  0  0  0  0
    5.4339    2.6782    4.7699 C   0  0  0  0  0
    4.9233    2.2164    3.5584 C   0  0  0  0  0
    3.8969    2.8827    3.0104 F   0  0  0  0  0
    0.6614    1.4407    0.2504 H   0  0  0  0  0
    0.4145   -0.3058    0.3025 H   0  0  0  0  0
    0.7843    0.4602   -1.2526 H   0  0  0  0  0
    1.9865    2.4833   -1.4863 H   0  0  0  0  0
    3.4603    4.3946   -1.8183 H   0  0  0  0  0
    5.6676    4.4985   -0.6935 H   0  0  0  0  0
    6.3491    2.7014    0.8424 H   0  0  0  0  0
    4.8750   -0.7457   -0.6603 H   0  0  0  0  0
    4.4972   -3.1088    1.0537 H   0  0  0  0  0
    6.0231   -4.6776    1.1987 H   0  0  0  0  0
    6.5157   -7.0805    1.3223 H   0  0  0  0  0
    5.1156   -7.5905   -2.7244 H   0  0  0  0  0
    4.5959   -5.1782   -2.8487 H   0  0  0  0  0
    6.9087   -0.5150    3.1329 H   0  0  0  0  0
    7.8113    0.3009    5.2881 H   0  0  0  0  0
    6.8778    2.3503    6.3366 H   0  0  0  0  0
    5.0071    3.5658    5.2266 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  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 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 39  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 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1907850

>  <PubChem CID>
14208295

>  <Formula>
C23H17BrFN3O2

>  <Molecular Weight>
466.310000

>  <IUPAC Name>
4-bromo-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC=C(C=C3)Br)C4=CC=CC=C4F

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC=C(C=C3)Br)C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C23H17BrFN3O2/c1-28-19-9-5-3-7-17(19)20(16-6-2-4-8-18(16)25)26-21(23(28)30)27-22(29)14-10-12-15(24)13-11-14/h2-13,21H,1H3,(H,27,29)/t21-/m1/s1

>  <InChI Key>
ARRVGGQZILZZEJ-OAQYLSRUSA-N

