
 CHEMBL67355

 41 44  0  0  0  0  0  0  0  0999 V2000
    1.8196    0.7882    0.5614 C   0  0  0  0  0
    1.2672    0.6121   -0.7794 N   0  0  0  0  0
    1.7710    1.6292   -1.7226 C   0  0  0  0  0
    3.2519    1.4843   -2.1427 C   0  0  0  0  0
    3.5834    0.1173   -2.5764 N   0  0  0  0  0
    3.0642   -0.9484   -1.6968 C   0  0  0  0  0
    1.5817   -0.7231   -1.3326 C   0  0  0  0  0
    4.2947   -0.2009   -3.7446 C   0  0  0  0  0
    4.1600   -1.4134   -4.2142 N   0  0  0  0  0
    4.7426   -1.9129   -5.3876 C   0  0  0  0  0
    5.1008   -3.2685   -5.3703 C   0  0  0  0  0
    5.5720   -3.9113   -6.5156 C   0  0  0  0  0
    5.6658   -3.2076   -7.7105 C   0  0  0  0  0
    5.3045   -1.8602   -7.7518 C   0  0  0  0  0
    4.8625   -1.1947   -6.5940 C   0  0  0  0  0
    4.5827    0.1935   -6.6676 N   0  0  0  0  0
    5.1882    1.0609   -5.7473 C   0  0  0  0  0
    5.1776    0.8326   -4.3735 C   0  0  0  0  0
    5.9964    1.6295   -3.5630 C   0  0  0  0  0
    6.7273    2.6680   -4.1280 C   0  0  0  0  0
    6.6153    2.8713   -5.4904 C   0  0  0  0  0
    5.8692    2.0952   -6.3058 N   0  0  0  0  0
    1.4057    0.0378    1.2444 H   0  0  0  0  0
    1.5342    1.7664    0.9643 H   0  0  0  0  0
    2.9111    0.7146    0.5984 H   0  0  0  0  0
    1.6068    2.6336   -1.3119 H   0  0  0  0  0
    1.1511    1.5792   -2.6276 H   0  0  0  0  0
    3.4230    2.2107   -2.9439 H   0  0  0  0  0
    3.9038    1.7568   -1.3048 H   0  0  0  0  0
    3.1496   -1.9426   -2.1482 H   0  0  0  0  0
    3.6777   -0.9747   -0.7891 H   0  0  0  0  0
    0.9738   -0.8635   -2.2367 H   0  0  0  0  0
    1.2528   -1.5011   -0.6325 H   0  0  0  0  0
    4.9908   -3.8296   -4.4457 H   0  0  0  0  0
    5.8460   -4.9617   -6.4742 H   0  0  0  0  0
    6.0218   -3.7038   -8.6094 H   0  0  0  0  0
    5.3958   -1.3228   -8.6920 H   0  0  0  0  0
    4.7862    0.5804   -7.5838 H   0  0  0  0  0
    6.0614    1.4400   -2.4957 H   0  0  0  0  0
    7.3602    3.3053   -3.5210 H   0  0  0  0  0
    7.1514    3.6776   -5.9833 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 18  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL67355

>  <PubChem CID>
15654860

>  <Formula>
C17H19N5

>  <Molecular Weight>
293.374000

>  <IUPAC Name>
5-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,5]benzodiazepine

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=CC=N4

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=CC=N4

>  <InChI Std. ID>
InChI=1S/C17H19N5/c1-21-9-11-22(12-10-21)17-13-5-4-8-18-16(13)19-14-6-2-3-7-15(14)20-17/h2-8H,9-12H2,1H3,(H,18,19)

>  <InChI Key>
BDBJMQOWEILZJV-UHFFFAOYSA-N

