
 CHEMBL325938

 64 67  0  0  0  0  0  0  0  0999 V2000
    9.0897   -4.0599    2.8378 C   0  0  0  0  0
    9.4603   -2.5969    3.0340 C   0  0  0  0  0
    9.2213   -1.7948    1.7557 C   0  0  0  0  0
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    9.7078    1.8846    0.8384 C   0  0  0  0  0
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   12.1593    1.6834    0.1441 C   0  0  0  0  0
   11.6168    1.9277   -1.2617 C   0  0  0  0  0
   10.4817    2.9499   -1.2658 C   0  0  0  0  0
    9.3360    2.5265   -0.4441 N   0  0  0  0  0
    8.3659    3.6319   -0.3152 C   0  0  0  0  0
    6.9945    3.2298    0.2642 C   0  0  0  0  0
    6.0731    4.3530    0.3085 N   0  0  0  0  0
    5.2672    4.6733   -0.7559 C   0  0  0  0  0
    5.3813    4.0637   -1.8233 O   0  0  0  0  0
    4.4145    5.7783   -0.5826 N   0  0  0  0  0
    3.3833    6.0167   -1.5456 C   0  0  0  0  0
    2.6630    4.9130   -2.0548 C   0  0  0  0  0
    1.6379    5.0688   -2.9912 C   0  0  0  0  0
    1.3168    6.3349   -3.4570 C   0  0  0  0  0
    2.0206    7.4369   -2.9782 C   0  0  0  0  0
    3.0405    7.2859   -2.0160 C   0  0  0  0  0
    3.7236    8.5246   -1.6093 C   0  0  0  0  0
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    4.0553    8.7283   -0.3016 N   0  0  0  0  0
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    4.2370    6.4406    0.6696 C   0  0  0  0  0
    4.3439    5.6669    1.7933 N   0  0  0  0  0
    4.2146    6.2519    3.0045 C   0  0  0  0  0
    4.0356    7.6059    3.1799 C   0  0  0  0  0
    3.9796    8.4027    2.0454 C   0  0  0  0  0
    9.2384   -4.6178    3.7668 H   0  0  0  0  0
    9.7107   -4.5199    2.0617 H   0  0  0  0  0
    8.0405   -4.1630    2.5435 H   0  0  0  0  0
   10.5144   -2.5302    3.3305 H   0  0  0  0  0
    8.8636   -2.1837    3.8565 H   0  0  0  0  0
    8.1649   -1.8725    1.4708 H   0  0  0  0  0
    9.8228   -2.2232    0.9447 H   0  0  0  0  0
    9.0235    0.0020    2.7126 H   0  0  0  0  0
    8.2814    0.2932    0.4622 H   0  0  0  0  0
    9.9125   -0.0831   -0.0948 H   0  0  0  0  0
    9.1123    2.2965    1.6619 H   0  0  0  0  0
   11.4245    1.6274    2.1705 H   0  0  0  0  0
   11.3180    3.1979    1.4112 H   0  0  0  0  0
   13.1022    2.2276    0.2798 H   0  0  0  0  0
   12.4014    0.6206    0.2596 H   0  0  0  0  0
   12.4295    2.2653   -1.9154 H   0  0  0  0  0
   11.2597    0.9817   -1.6874 H   0  0  0  0  0
   10.8726    3.9165   -0.9227 H   0  0  0  0  0
   10.1459    3.0880   -2.3009 H   0  0  0  0  0
    8.1871    4.0586   -1.3110 H   0  0  0  0  0
    8.7946    4.4393    0.2932 H   0  0  0  0  0
    7.0879    2.8769    1.2953 H   0  0  0  0  0
    6.5506    2.4211   -0.3273 H   0  0  0  0  0
    5.7016    4.6290    1.2132 H   0  0  0  0  0
    2.8842    3.9041   -1.7099 H   0  0  0  0  0
    1.1023    4.1968   -3.3572 H   0  0  0  0  0
    0.5299    6.4658   -4.1949 H   0  0  0  0  0
    1.7742    8.4269   -3.3600 H   0  0  0  0  0
    4.2385    9.7057   -0.1079 H   0  0  0  0  0
    4.2691    5.5784    3.8558 H   0  0  0  0  0
    3.9489    8.0343    4.1728 H   0  0  0  0  0
    3.8550    9.4768    2.1641 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
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  9 10  1  0  0  0
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 24 25  2  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 31 32  2  0  0  0
 31 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325938

>  <PubChem CID>
12179434

>  <Formula>
C24H32N6O2

>  <Molecular Weight>
436.560000

>  <IUPAC Name>
6-oxo-N-[2-[2-(propylaminomethyl)piperidin-1-yl]ethyl]-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide

>  <XlogP>
1.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCNCC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CCCNCC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H32N6O2/c1-2-12-25-17-18-8-5-6-15-29(18)16-14-27-24(32)30-21-11-4-3-9-19(21)23(31)28-20-10-7-13-26-22(20)30/h3-4,7,9-11,13,18,25H,2,5-6,8,12,14-17H2,1H3,(H,27,32)(H,28,31)

>  <InChI Key>
JUKDBYFHSWPKBN-UHFFFAOYSA-N

