
 CHEMBL1629864

 42 45  0  0  0  0  0  0  0  0999 V2000
    3.7589    2.0799   -1.9913 C   0  0  0  0  0
    3.8337    0.9928   -0.9607 C   0  0  0  0  0
    3.2614    1.2377    0.2377 N   0  0  0  0  0
    3.3432    0.2642    1.1647 C   0  0  0  0  0
    3.9786   -0.9506    0.9562 C   0  0  0  0  0
    4.5681   -1.2188   -0.2868 C   0  0  0  0  0
    4.4765   -0.2093   -1.2576 C   0  0  0  0  0
    5.2510   -2.5073   -0.5623 C   0  0  0  0  0
    6.3701   -2.5865   -1.4166 C   0  0  0  0  0
    7.0100   -3.8096   -1.6820 C   0  0  0  0  0
    6.5287   -4.9819   -1.0947 C   0  0  0  0  0
    5.4317   -4.9282   -0.2400 C   0  0  0  0  0
    4.8008   -3.7084    0.0170 C   0  0  0  0  0
    8.1699   -3.8420   -2.6230 C   0  0  0  0  0
    8.2318   -2.9726   -3.5839 N   0  0  0  0  0
    9.2487   -2.9928   -4.5622 C   0  0  0  0  0
    9.6423   -1.7360   -5.0442 C   0  0  0  0  0
   10.5173   -1.6080   -6.1255 C   0  0  0  0  0
   10.9924   -2.7516   -6.7686 C   0  0  0  0  0
   10.6050   -4.0143   -6.3134 C   0  0  0  0  0
    9.7662   -4.1475   -5.1973 C   0  0  0  0  0
    9.4947   -5.4699   -4.7920 N   0  0  0  0  0
    9.1716   -5.9017   -3.5368 C   0  0  0  0  0
    8.9364   -7.0906   -3.3263 O   0  0  0  0  0
    9.2203   -4.8959   -2.4285 C   0  0  0  0  0
   12.0670   -2.6800   -8.1197 Cl  0  0  0  0  0
   10.9516   -0.0149   -6.6292 Cl  0  0  0  0  0
    3.2595    2.9662   -1.5870 H   0  0  0  0  0
    3.1948    1.7364   -2.8636 H   0  0  0  0  0
    4.7660    2.3719   -2.3045 H   0  0  0  0  0
    2.8717    0.4916    2.1165 H   0  0  0  0  0
    4.0125   -1.6659    1.7709 H   0  0  0  0  0
    4.8924   -0.3507   -2.2506 H   0  0  0  0  0
    6.7657   -1.6842   -1.8798 H   0  0  0  0  0
    6.9699   -5.9519   -1.3067 H   0  0  0  0  0
    5.0525   -5.8409    0.2160 H   0  0  0  0  0
    3.9273   -3.7165    0.6665 H   0  0  0  0  0
    9.2312   -0.8450   -4.5731 H   0  0  0  0  0
   10.9932   -4.8988   -6.8149 H   0  0  0  0  0
    9.6555   -6.2265   -5.4474 H   0  0  0  0  0
    9.1166   -5.4088   -1.4693 H   0  0  0  0  0
   10.2115   -4.4283   -2.4012 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 14 25  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1629864

>  <PubChem CID>
11304010

>  <Formula>
C21H15Cl2N3O

>  <Molecular Weight>
396.271000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NC=CC(=C1)C2=CC(=CC=C2)C3=NC4=CC(=C(C=C4NC(=O)C3)Cl)Cl

>  <Isomeric SMILES>
CC1=NC=CC(=C1)C2=CC(=CC=C2)C3=NC4=CC(=C(C=C4NC(=O)C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H15Cl2N3O/c1-12-7-14(5-6-24-12)13-3-2-4-15(8-13)18-11-21(27)26-20-10-17(23)16(22)9-19(20)25-18/h2-10H,11H2,1H3,(H,26,27)

>  <InChI Key>
CMLVJJVYIVBZNH-UHFFFAOYSA-N

