
 CHEMBL68771

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.6640    0.8332   -3.1707 C   0  0  0  0  0
    0.6748   -0.1383   -2.4761 C   0  0  0  0  0
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   -0.6121    1.8014   -1.7319 C   0  0  0  0  0
    0.4129    2.7188   -2.4329 C   0  0  0  0  0
    1.0643    2.1144   -3.6151 N   0  0  0  0  0
    0.1249    1.8821   -4.7380 C   0  0  0  0  0
   -0.4720    3.1688   -5.3525 C   0  0  0  0  0
    0.5595    4.1572   -5.6793 N   0  0  0  0  0
   -1.2040   -0.3851   -0.9280 C   0  0  0  0  0
   -0.7624   -1.7491   -0.3766 C   0  0  0  0  0
   -1.1465   -2.7578   -0.9893 O   0  0  0  0  0
    0.1146   -1.8088    0.7125 N   0  0  0  0  0
    0.4311   -3.0663    1.3105 C   0  0  0  0  0
   -0.5948   -4.0190    1.4879 C   0  0  0  0  0
   -0.3495   -5.2648    2.0693 C   0  0  0  0  0
    0.9347   -5.5937    2.4771 C   0  0  0  0  0
    1.9655   -4.6727    2.3012 C   0  0  0  0  0
    1.7200   -3.4063    1.7310 C   0  0  0  0  0
    2.8994   -2.5383    1.5492 C   0  0  0  0  0
    4.0074   -3.0422    1.3532 O   0  0  0  0  0
    2.8154   -1.1894    1.7477 N   0  0  0  0  0
    1.6841   -0.3971    1.9818 C   0  0  0  0  0
    0.3869   -0.6817    1.5355 C   0  0  0  0  0
   -0.6548    0.1483    1.8120 N   0  0  0  0  0
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    0.8456    1.6739    2.9063 C   0  0  0  0  0
    1.9060    0.8154    2.6462 C   0  0  0  0  0
    2.4814    1.0623   -2.4732 H   0  0  0  0  0
    2.1393    0.3283   -4.0207 H   0  0  0  0  0
    1.2565   -0.9854   -2.0935 H   0  0  0  0  0
   -0.0138   -0.5396   -3.2298 H   0  0  0  0  0
   -1.4901    1.6938   -2.3818 H   0  0  0  0  0
   -0.9541    2.3094   -0.8216 H   0  0  0  0  0
   -0.0632    3.6704   -2.6932 H   0  0  0  0  0
    1.1968    2.9854   -1.7104 H   0  0  0  0  0
   -0.7022    1.2195   -4.4610 H   0  0  0  0  0
    0.6764    1.3714   -5.5388 H   0  0  0  0  0
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   -1.0306    2.9146   -6.2599 H   0  0  0  0  0
    1.1572    3.7673   -6.4085 H   0  0  0  0  0
    1.1798    4.2064   -4.8644 H   0  0  0  0  0
   -1.8631   -0.5822   -1.7861 H   0  0  0  0  0
   -1.8444    0.1100   -0.1925 H   0  0  0  0  0
   -1.6168   -3.7930    1.1878 H   0  0  0  0  0
   -1.1638   -5.9742    2.1941 H   0  0  0  0  0
    1.1378   -6.5646    2.9207 H   0  0  0  0  0
    2.9744   -4.9460    2.6066 H   0  0  0  0  0
    3.7285   -0.7654    1.8601 H   0  0  0  0  0
   -1.2772    1.9225    2.6596 H   0  0  0  0  0
    0.9965    2.6116    3.4293 H   0  0  0  0  0
    2.9016    1.0931    2.9825 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 18 48  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL68771

>  <PubChem CID>
611101

>  <Formula>
C20H24N6O2

>  <Molecular Weight>
380.452000

>  <IUPAC Name>
11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

>  <XlogP>
-0.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCN)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CCN)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H24N6O2/c21-7-9-24-10-12-25(13-11-24)14-18(27)26-17-6-2-1-4-15(17)20(28)23-16-5-3-8-22-19(16)26/h1-6,8H,7,9-14,21H2,(H,23,28)

>  <InChI Key>
BGBFZLZJWJZOCZ-UHFFFAOYSA-N

