
 CHEMBL305197

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.7523    2.3875   -1.0353 C   0  0  0  0  0
    0.8734    2.3001    0.2332 C   0  0  0  0  0
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    1.1041    2.4617   -1.9196 H   0  0  0  0  0
    2.3424    3.3105   -0.9904 H   0  0  0  0  0
    0.2669    3.2105    0.3053 H   0  0  0  0  0
    1.5426    2.2899    1.1036 H   0  0  0  0  0
    0.0302   -0.9028   -0.3912 H   0  0  0  0  0
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    2.1995   -0.8360   -1.4894 H   0  0  0  0  0
    3.7108    2.1963   -2.6903 H   0  0  0  0  0
    2.5938    0.9457   -3.2407 H   0  0  0  0  0
    4.1572   -0.7926   -2.2607 H   0  0  0  0  0
    5.2349    0.4903   -1.7233 H   0  0  0  0  0
    5.5959    1.2118   -4.0596 H   0  0  0  0  0
    4.4396    0.0220   -4.6496 H   0  0  0  0  0
    7.0572   -0.6296   -3.1912 H   0  0  0  0  0
    6.8233   -0.6576   -4.9368 H   0  0  0  0  0
    5.0396   -2.4224   -4.6512 H   0  0  0  0  0
    5.3784   -2.4568   -2.9192 H   0  0  0  0  0
    7.7530   -3.0953   -3.3813 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
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 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL305197

>  <PubChem CID>
15678859

>  <Formula>
C24H32N6O2

>  <Molecular Weight>
436.560000

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

>  <XlogP>
0.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCCCN)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CCCCCCN)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H32N6O2/c25-11-5-1-2-6-13-28-14-16-29(17-15-28)18-22(31)30-21-10-4-3-8-19(21)24(32)27-20-9-7-12-26-23(20)30/h3-4,7-10,12H,1-2,5-6,11,13-18,25H2,(H,27,32)

>  <InChI Key>
CQNPRDHSFCMGJO-UHFFFAOYSA-N

