
 CHEMBL302604

 65 68  0  0  0  0  0  0  0  0999 V2000
   -1.8454    2.7192   -0.2535 C   0  0  0  0  0
   -1.7196    3.9961   -1.1123 C   0  0  0  0  0
   -0.5806    3.9885   -2.0341 N   0  0  0  0  0
    0.3735    2.9131   -1.7629 C   0  0  0  0  0
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   -1.7521    1.2870    2.5141 C   0  0  0  0  0
   -3.1214    1.1113    2.0636 N   0  0  0  0  0
   -3.5701   -0.0638    1.5097 C   0  0  0  0  0
   -2.8644   -1.0524    1.3420 O   0  0  0  0  0
   -5.0194   -0.0228    1.0775 C   0  0  0  0  0
   -5.1529    0.5842   -0.3172 C   0  0  0  0  0
   -6.5963    0.6293   -0.8181 C   0  0  0  0  0
   -7.4359    1.5379   -0.0473 N   0  0  0  0  0
    0.0037    5.3244   -2.2672 C   0  0  0  0  0
    0.7987    5.9021   -1.0666 C   0  0  0  0  0
    0.1654    6.4286   -0.1412 O   0  0  0  0  0
    2.1832    5.6657   -1.0147 N   0  0  0  0  0
    2.9656    6.0568    0.1148 C   0  0  0  0  0
    2.7027    7.2802    0.7632 C   0  0  0  0  0
    3.4459    7.6999    1.8704 C   0  0  0  0  0
    4.4668    6.8989    2.3631 C   0  0  0  0  0
    4.7353    5.6796    1.7472 C   0  0  0  0  0
    3.9972    5.2565    0.6235 C   0  0  0  0  0
    4.3243    3.9088    0.1093 C   0  0  0  0  0
    4.7421    3.0443    0.8778 O   0  0  0  0  0
    4.2993    3.6348   -1.2313 N   0  0  0  0  0
    3.8956    4.4529   -2.2910 C   0  0  0  0  0
    2.9430    5.4772   -2.1989 C   0  0  0  0  0
    2.6043    6.2364   -3.2750 N   0  0  0  0  0
    3.1633    5.9464   -4.4682 C   0  0  0  0  0
    4.0466    4.9041   -4.6604 C   0  0  0  0  0
    4.4124    4.1480   -3.5539 C   0  0  0  0  0
   -2.7173    2.8739    0.3854 H   0  0  0  0  0
   -2.0479    1.8498   -0.8929 H   0  0  0  0  0
   -1.6874    4.8505   -0.4280 H   0  0  0  0  0
   -2.6356    4.1110   -1.7041 H   0  0  0  0  0
   -0.0136    2.0214   -2.2757 H   0  0  0  0  0
    1.3394    3.0958   -2.2425 H   0  0  0  0  0
    1.0818    1.5516   -0.2680 H   0  0  0  0  0
    1.2724    3.2334    0.1887 H   0  0  0  0  0
    0.2797    1.2143    1.9115 H   0  0  0  0  0
   -0.7840    0.4031    0.7651 H   0  0  0  0  0
   -1.7125    2.2224    3.0834 H   0  0  0  0  0
   -1.5316    0.4676    3.2081 H   0  0  0  0  0
   -3.7502    1.8974    2.1561 H   0  0  0  0  0
   -5.5892    0.5500    1.8174 H   0  0  0  0  0
   -5.4100   -1.0464    1.0951 H   0  0  0  0  0
   -4.5577   -0.0091   -1.0236 H   0  0  0  0  0
   -4.7250    1.5936   -0.3361 H   0  0  0  0  0
   -7.0378   -0.3729   -0.8005 H   0  0  0  0  0
   -6.6016    0.9613   -1.8622 H   0  0  0  0  0
   -7.5448    1.2032    0.9079 H   0  0  0  0  0
   -7.0017    2.4578    0.0083 H   0  0  0  0  0
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    0.5737    5.2671   -3.1897 H   0  0  0  0  0
    1.9194    7.9439    0.4009 H   0  0  0  0  0
    3.2179    8.6503    2.3465 H   0  0  0  0  0
    5.0425    7.2139    3.2296 H   0  0  0  0  0
    5.5223    5.0456    2.1539 H   0  0  0  0  0
    4.7867    2.7720   -1.4466 H   0  0  0  0  0
    2.8502    6.5791   -5.2940 H   0  0  0  0  0
    4.4426    4.6867   -5.6465 H   0  0  0  0  0
    5.1124    3.3259   -3.6868 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 39  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  7  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
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 20 21  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 61  1  0  0  0
 25 26  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL302604

>  <PubChem CID>
542182

>  <Formula>
C24H31N7O3

>  <Molecular Weight>
465.558000

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

>  <XlogP>
-1.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCNC(=O)CCCN)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CCNC(=O)CCCN)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H31N7O3/c25-9-3-8-21(32)26-11-12-29-13-15-30(16-14-29)17-22(33)31-20-7-2-1-5-18(20)24(34)28-19-6-4-10-27-23(19)31/h1-2,4-7,10H,3,8-9,11-17,25H2,(H,26,32)(H,28,34)

>  <InChI Key>
AINOAUBSOCDMCN-UHFFFAOYSA-N

