
 CHEMBL270691

 53 57  0  0  0  0  0  0  0  0999 V2000
    2.5647    3.1676   -2.9842 C   0  0  0  0  0
    3.4325    3.2105   -1.8951 C   0  0  0  0  0
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    4.0525   -2.0194    0.7167 C   0  0  0  0  0
    4.2553   -1.4073    1.7804 O   0  0  0  0  0
    4.0109   -3.4165    0.7128 N   0  0  0  0  0
    4.1108   -4.3184   -0.4264 C   0  0  0  0  0
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    3.8957   -5.7032   -0.2235 C   0  0  0  0  0
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    4.5611   -2.5935   -2.2519 C   0  0  0  0  0
    5.2920   -2.2619   -3.1725 O   0  0  0  0  0
    3.5709   -1.7774   -1.7954 N   0  0  0  0  0
    4.1015   -4.0209    2.0717 C   0  0  0  0  0
    2.7665   -4.3590    2.7116 C   0  0  0  0  0
    1.7967   -3.3703    2.9420 C   0  0  0  0  0
    0.5834   -3.6659    3.5904 C   0  0  0  0  0
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   -1.8250   -4.2850    4.9014 C   0  0  0  0  0
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    1.3008   -5.9739    3.7967 C   0  0  0  0  0
    2.5086   -5.6596    3.1679 C   0  0  0  0  0
    2.5358    3.9941   -3.6892 H   0  0  0  0  0
    4.0787    4.0724   -1.7498 H   0  0  0  0  0
    4.1593    2.1976   -0.1466 H   0  0  0  0  0
    1.1071    0.1530   -2.4183 H   0  0  0  0  0
    1.0559    2.0320   -4.0177 H   0  0  0  0  0
    1.7414   -0.6485   -0.1848 H   0  0  0  0  0
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    4.7662   -7.0341   -3.2361 H   0  0  0  0  0
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    3.4586   -1.0564   -2.5017 H   0  0  0  0  0
    4.6262   -3.3499    2.7634 H   0  0  0  0  0
    4.7624   -4.8963    2.0385 H   0  0  0  0  0
    1.9944   -2.3441    2.6396 H   0  0  0  0  0
   -0.1988   -1.6455    3.5259 H   0  0  0  0  0
   -2.3057   -2.1991    4.6773 H   0  0  0  0  0
   -2.7547   -4.5259    5.4108 H   0  0  0  0  0
   -1.0911   -6.2971    5.0010 H   0  0  0  0  0
    1.1306   -6.9959    4.1292 H   0  0  0  0  0
    3.2489   -6.4481    3.0474 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL270691

>  <PubChem CID>
44457002

>  <Formula>
C27H21ClN2O2

>  <Molecular Weight>
440.927000

>  <IUPAC Name>
3-benzyl-8-chloro-1-(naphthalen-2-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)CC2C(=O)N(C3=C(C=CC(=C3)Cl)C(=O)N2)CC4=CC5=CC=CC=C5C=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC2C(=O)N(C3=C(C=CC(=C3)Cl)C(=O)N2)CC4=CC5=CC=CC=C5C=C4

>  <InChI Std. ID>
InChI=1S/C27H21ClN2O2/c28-22-12-13-23-25(16-22)30(17-19-10-11-20-8-4-5-9-21(20)14-19)27(32)24(29-26(23)31)15-18-6-2-1-3-7-18/h1-14,16,24H,15,17H2,(H,29,31)

>  <InChI Key>
BZDRLTZGNVDUFJ-UHFFFAOYSA-N

