
 CHEMBL68292

 78 81  0  0  0  0  0  0  0  0999 V2000
   -0.9506    9.3021  -11.4674 C   0  0  0  0  0
    0.3985    8.8185  -11.0038 C   0  0  0  0  0
    1.3008    8.5640  -11.7935 O   0  0  0  0  0
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    1.7447    8.2480   -9.0115 C   0  0  0  0  0
    2.6538    9.4205   -8.6405 C   0  0  0  0  0
    3.9381    8.9209   -7.9750 C   0  0  0  0  0
    4.8875   10.0610   -7.5907 C   0  0  0  0  0
    6.1610    9.5047   -6.9438 C   0  0  0  0  0
    7.1829   10.5966   -6.6117 C   0  0  0  0  0
    8.4354    9.9924   -5.9647 C   0  0  0  0  0
    9.5065   11.0502   -5.6717 C   0  0  0  0  0
   10.7526   10.4102   -5.0358 C   0  0  0  0  0
   11.8385   11.3642   -4.7385 N   0  0  0  0  0
   13.0399   10.6289   -4.2843 C   0  0  0  0  0
   14.1752   11.5454   -3.7682 C   0  0  0  0  0
   13.7735   12.4838   -2.7039 N   0  0  0  0  0
   12.5887   13.2273   -3.1694 C   0  0  0  0  0
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   13.3266   12.7891   -0.2386 C   0  0  0  0  0
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   12.5372   12.3581    0.8461 N   0  0  0  0  0
   12.3226   13.2267    1.9620 C   0  0  0  0  0
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   11.8146   15.4623    2.8108 C   0  0  0  0  0
   11.8418   14.9862    4.1155 C   0  0  0  0  0
   12.1044   13.6386    4.3507 C   0  0  0  0  0
   12.3199   12.7539    3.2787 C   0  0  0  0  0
   12.5273   11.3351    3.6333 C   0  0  0  0  0
   13.1252   11.0341    4.6639 O   0  0  0  0  0
   11.8868   10.3591    2.9144 N   0  0  0  0  0
   11.1788   10.4879    1.7108 C   0  0  0  0  0
   11.4778   11.4177    0.7021 C   0  0  0  0  0
   10.7660   11.4591   -0.4521 N   0  0  0  0  0
    9.7504   10.5834   -0.6175 C   0  0  0  0  0
    9.4103    9.6237    0.3112 C   0  0  0  0  0
   10.1509    9.5651    1.4846 C   0  0  0  0  0
   -1.3658    8.5786  -12.1748 H   0  0  0  0  0
   -0.8324   10.2718  -11.9581 H   0  0  0  0  0
   -1.6529    9.4131  -10.6369 H   0  0  0  0  0
   -0.2504    8.9767   -9.0444 H   0  0  0  0  0
    2.2660    7.5601   -9.6868 H   0  0  0  0  0
    1.4582    7.6882   -8.1148 H   0  0  0  0  0
    2.8987   10.0001   -9.5388 H   0  0  0  0  0
    2.1207   10.0984   -7.9624 H   0  0  0  0  0
    4.4544    8.2365   -8.6595 H   0  0  0  0  0
    3.6813    8.3439   -7.0779 H   0  0  0  0  0
    4.3859   10.7428   -6.8934 H   0  0  0  0  0
    5.1473   10.6413   -8.4840 H   0  0  0  0  0
    6.6225    8.7766   -7.6222 H   0  0  0  0  0
    5.8939    8.9642   -6.0272 H   0  0  0  0  0
    7.4625   11.1289   -7.5286 H   0  0  0  0  0
    6.7338   11.3312   -5.9325 H   0  0  0  0  0
    8.8538    9.2232   -6.6251 H   0  0  0  0  0
    8.1531    9.4936   -5.0290 H   0  0  0  0  0
    9.0751   11.8036   -5.0038 H   0  0  0  0  0
    9.7896   11.5573   -6.6019 H   0  0  0  0  0
   11.1328    9.6565   -5.7379 H   0  0  0  0  0
   10.4596    9.8719   -4.1241 H   0  0  0  0  0
   13.4354   10.0439   -5.1240 H   0  0  0  0  0
   12.7758    9.9137   -3.4947 H   0  0  0  0  0
   15.0197   10.9314   -3.4312 H   0  0  0  0  0
   14.5612   12.1327   -4.6127 H   0  0  0  0  0
   12.2018   13.8810   -2.3791 H   0  0  0  0  0
   12.9181   13.9080   -3.9660 H   0  0  0  0  0
   10.9445   11.8537   -2.8935 H   0  0  0  0  0
   10.7006   13.0461   -4.1615 H   0  0  0  0  0
   14.4787   11.2640   -1.1403 H   0  0  0  0  0
   12.7871   11.0244   -1.4915 H   0  0  0  0  0
   12.0287   14.9965    0.7354 H   0  0  0  0  0
   11.6004   16.5099    2.6129 H   0  0  0  0  0
   11.6575   15.6606    4.9476 H   0  0  0  0  0
   12.1266   13.2708    5.3753 H   0  0  0  0  0
   11.8116    9.4907    3.4313 H   0  0  0  0  0
    9.2041   10.6778   -1.5526 H   0  0  0  0  0
    8.5850    8.9439    0.1305 H   0  0  0  0  0
    9.8920    8.8222    2.2349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL68292

>  <PubChem CID>
15050958

>  <Formula>
C29H40N6O3

>  <Molecular Weight>
520.678000

>  <IUPAC Name>
N-[9-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]nonyl]acetamide

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NCCCCCCCCCN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
CC(=O)NCCCCCCCCCN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H40N6O3/c1-23(36)30-15-9-5-3-2-4-6-10-17-33-18-20-34(21-19-33)22-27(37)35-26-14-8-7-12-24(26)29(38)32-25-13-11-16-31-28(25)35/h7-8,11-14,16H,2-6,9-10,15,17-22H2,1H3,(H,30,36)(H,32,38)

>  <InChI Key>
ABZHOKIUWQKMER-UHFFFAOYSA-N

