
 CHEMBL304109

 84 88  0  0  0  0  0  0  0  0999 V2000
   11.2124    1.6888   10.8371 C   0  0  0  0  0
    9.9155    1.0415   10.3443 C   0  0  0  0  0
   10.2472   -0.2240    9.5404 C   0  0  0  0  0
    9.0252    0.6433   11.5260 C   0  0  0  0  0
    9.3238    1.9556    9.3837 O   0  0  0  0  0
    8.4228    2.9064    9.7101 C   0  0  0  0  0
    7.8183    3.0126   10.7634 O   0  0  0  0  0
    8.2954    3.7502    8.6539 N   0  0  0  0  0
    7.4201    4.8989    8.6258 C   0  0  0  0  0
    8.1306    6.1948    8.2132 C   0  0  0  0  0
    8.7561    6.1238    6.8973 N   0  0  0  0  0
   10.0528    5.6785    6.7435 C   0  0  0  0  0
   10.7236    5.2607    7.6813 O   0  0  0  0  0
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   10.1651    6.5210    4.3549 C   0  0  0  0  0
   10.7871    6.5126    3.0997 C   0  0  0  0  0
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   13.9905    5.4499    1.4853 N   0  0  0  0  0
   14.7579    6.5400    2.1166 C   0  0  0  0  0
   16.2768    6.2302    2.1425 C   0  0  0  0  0
   16.8896    5.7945    0.8826 N   0  0  0  0  0
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   22.1834    8.2914   -1.8277 C   0  0  0  0  0
   23.3570    8.3663   -1.4704 O   0  0  0  0  0
   21.3760    9.3870   -1.6978 N   0  0  0  0  0
   20.0082    9.5206   -1.9675 C   0  0  0  0  0
   19.0598    8.4882   -1.8897 C   0  0  0  0  0
   17.7381    8.7328   -2.0863 N   0  0  0  0  0
   17.3475    9.9882   -2.3943 C   0  0  0  0  0
   18.2139   11.0570   -2.4806 C   0  0  0  0  0
   19.5601   10.8195   -2.2394 C   0  0  0  0  0
   11.0043    2.6321   11.3538 H   0  0  0  0  0
   11.8680    1.9370    9.9939 H   0  0  0  0  0
   11.7608    1.0311   11.5190 H   0  0  0  0  0
   10.8766    0.0114    8.6745 H   0  0  0  0  0
    9.3318   -0.6782    9.1428 H   0  0  0  0  0
   10.7649   -0.9710   10.1516 H   0  0  0  0  0
    8.8869    1.4734   12.2264 H   0  0  0  0  0
    9.4739   -0.1756   12.1002 H   0  0  0  0  0
    8.0341    0.3242   11.1870 H   0  0  0  0  0
    9.0021    3.6436    7.9355 H   0  0  0  0  0
    6.9498    5.0361    9.6060 H   0  0  0  0  0
    6.6303    4.6655    7.9037 H   0  0  0  0  0
    8.8945    6.4576    8.9537 H   0  0  0  0  0
    7.4038    7.0129    8.1729 H   0  0  0  0  0
    8.1770    6.2832    6.0844 H   0  0  0  0  0
    9.3563    7.2238    4.5284 H   0  0  0  0  0
   10.4220    7.1844    2.3254 H   0  0  0  0  0
   13.1337    4.1120    3.6713 H   0  0  0  0  0
   12.0645    4.1443    5.8870 H   0  0  0  0  0
   12.3216    6.6365    0.9658 H   0  0  0  0  0
   12.0477    4.8938    0.8950 H   0  0  0  0  0
   14.4373    6.6777    3.1558 H   0  0  0  0  0
   14.5863    7.4891    1.5936 H   0  0  0  0  0
   16.8148    7.0886    2.5652 H   0  0  0  0  0
   16.4278    5.4172    2.8628 H   0  0  0  0  0
   16.3287    4.7946   -0.9221 H   0  0  0  0  0
   16.1081    3.8906    0.5554 H   0  0  0  0  0
   14.3526    6.1754   -0.4779 H   0  0  0  0  0
   13.9599    4.4556   -0.3814 H   0  0  0  0  0
   17.9839    7.5982    0.6950 H   0  0  0  0  0
   16.6971    7.3545   -0.5204 H   0  0  0  0  0
   19.0776    5.0757   -3.2680 H   0  0  0  0  0
   20.7339    4.0285   -4.7277 H   0  0  0  0  0
   23.0582    4.9043   -4.8171 H   0  0  0  0  0
   23.6805    6.8645   -3.4509 H   0  0  0  0  0
   21.9068   10.2205   -1.4704 H   0  0  0  0  0
   16.2833   10.1126   -2.5748 H   0  0  0  0  0
   17.8532   12.0487   -2.7295 H   0  0  0  0  0
   20.2598   11.6502   -2.2981 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL304109

>  <PubChem CID>
15050947

>  <Formula>
C33H39N7O5

>  <Molecular Weight>
613.719000

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

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)NCCNC(=O)C1=CC=C(C=C1)CN2CCN(CC2)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <Isomeric SMILES>
CC(C)(C)OC(=O)NCCNC(=O)C1=CC=C(C=C1)CN2CCN(CC2)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H39N7O5/c1-33(2,3)45-32(44)36-16-15-35-30(42)24-12-10-23(11-13-24)21-38-17-19-39(20-18-38)22-28(41)40-27-9-5-4-7-25(27)31(43)37-26-8-6-14-34-29(26)40/h4-14H,15-22H2,1-3H3,(H,35,42)(H,36,44)(H,37,43)

>  <InChI Key>
ATASHSHAGAFYFH-UHFFFAOYSA-N

