
 CHEMBL342614

 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.4505   -2.6955   -1.3052 C   0  0  0  0  0
   -0.2875   -3.4629   -1.2451 C   0  0  0  0  0
    0.9629   -2.8410   -1.2497 C   0  0  0  0  0
    1.0511   -1.4450   -1.3284 C   0  0  0  0  0
   -0.1209   -0.6792   -1.3715 C   0  0  0  0  0
   -1.3682   -1.3049   -1.3637 C   0  0  0  0  0
    2.3775   -0.7452   -1.3327 C   0  0  0  0  0
    2.4347    0.4114   -0.7608 N   0  0  0  0  0
    3.7326    1.0704   -0.7296 C   0  0  0  0  0
    4.6047    0.3066    0.3046 C   0  0  0  0  0
    4.8523    0.7818    1.4197 O   0  0  0  0  0
    5.0986   -0.9472   -0.0884 N   0  0  0  0  0
    4.7853   -1.5707   -1.3411 C   0  0  0  0  0
    5.7461   -2.3787   -1.9787 C   0  0  0  0  0
    5.5100   -2.9485   -3.2341 C   0  0  0  0  0
    4.3054   -2.7262   -3.8866 C   0  0  0  0  0
    3.3218   -1.9631   -3.2656 C   0  0  0  0  0
    3.5420   -1.4156   -1.9865 C   0  0  0  0  0
    6.0897   -1.5511    0.8090 C   0  0  0  0  0
    7.5074   -1.0185    0.6421 C   0  0  0  0  0
    8.4758   -1.3867    1.2915 O   0  0  0  0  0
    7.6597   -0.1035   -0.3348 O   0  0  0  0  0
    3.4679    2.4126   -0.2743 N   0  0  0  0  0
    4.3409    3.4298   -0.5829 C   0  0  0  0  0
    5.3228    3.2623   -1.2939 O   0  0  0  0  0
    3.8984    4.6215   -0.0501 N   0  0  0  0  0
    4.4437    5.9070   -0.2261 C   0  0  0  0  0
    5.6222    6.1660   -0.9299 C   0  0  0  0  0
    6.0818    7.4792   -1.0869 C   0  0  0  0  0
    5.3655    8.5374   -0.5359 C   0  0  0  0  0
    4.1955    8.2944    0.1772 C   0  0  0  0  0
    3.7381    6.9819    0.3330 C   0  0  0  0  0
    5.9247   10.1508   -0.7384 Cl  0  0  0  0  0
   -2.4235   -3.1815   -1.2964 H   0  0  0  0  0
   -0.3555   -4.5465   -1.1858 H   0  0  0  0  0
    1.8539   -3.4588   -1.1769 H   0  0  0  0  0
   -0.0654    0.4062   -1.4121 H   0  0  0  0  0
   -2.2747   -0.7062   -1.3987 H   0  0  0  0  0
    4.2255    1.1158   -1.7074 H   0  0  0  0  0
    6.7270   -2.5464   -1.5449 H   0  0  0  0  0
    6.2825   -3.5476   -3.7104 H   0  0  0  0  0
    4.1282   -3.1509   -4.8722 H   0  0  0  0  0
    2.3754   -1.8065   -3.7820 H   0  0  0  0  0
    6.0973   -2.6379    0.6735 H   0  0  0  0  0
    5.7941   -1.3565    1.8464 H   0  0  0  0  0
    8.5932    0.1860   -0.2724 H   0  0  0  0  0
    3.0407    2.4392    0.6369 H   0  0  0  0  0
    3.0167    4.5641    0.4365 H   0  0  0  0  0
    6.2059    5.3659   -1.3750 H   0  0  0  0  0
    6.9958    7.6617   -1.6442 H   0  0  0  0  0
    3.6323    9.1174    0.6103 H   0  0  0  0  0
    2.8191    6.8147    0.8888 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 18  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
 30 31  1  0  0  0
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 31 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL342614

>  <PubChem CID>
10389643

>  <Formula>
C24H19ClN4O4

>  <Molecular Weight>
462.890000

>  <IUPAC Name>
2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CC(=O)O)NC(=O)NC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CC(=O)O)NC(=O)NC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C24H19ClN4O4/c25-16-10-12-17(13-11-16)26-24(33)28-22-23(32)29(14-20(30)31)19-9-5-4-8-18(19)21(27-22)15-6-2-1-3-7-15/h1-13,22H,14H2,(H,30,31)(H2,26,28,33)

>  <InChI Key>
ATWKQVLIEKWIPD-UHFFFAOYSA-N

