
 CHEMBL205423

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.9616    4.2378   -0.2436 C   0  0  0  0  0
    2.7693    3.5117   -1.2101 N   0  0  0  0  0
    2.9281    2.1303   -1.0081 C   0  0  0  0  0
    1.8922    1.3001   -0.5715 C   0  0  0  0  0
    2.0841   -0.0790   -0.4514 C   0  0  0  0  0
    3.3169   -0.6488   -0.7790 C   0  0  0  0  0
    4.3643    0.1525   -1.2401 C   0  0  0  0  0
    4.1450    1.5282   -1.3760 C   0  0  0  0  0
    5.5840   -0.4794   -1.5583 N   0  0  0  0  0
    6.7729    0.1101   -1.9412 C   0  0  0  0  0
    6.9619    1.3202   -2.0653 O   0  0  0  0  0
    7.8528   -0.8761   -2.4011 C   0  0  0  0  0
    7.9181   -2.2190   -1.8015 N   0  0  0  0  0
    9.0855   -2.9189   -2.1964 C   0  0  0  0  0
    9.7983   -2.5105   -3.1213 O   0  0  0  0  0
    9.4360   -4.0642   -1.4750 N   0  0  0  0  0
    8.8607   -4.4155   -0.2150 C   0  0  0  0  0
    9.6643   -4.9302    0.8205 C   0  0  0  0  0
    9.1481   -5.1805    2.0958 C   0  0  0  0  0
    7.8086   -4.9367    2.3611 C   0  0  0  0  0
    6.9813   -4.4807    1.3388 C   0  0  0  0  0
    7.4960   -4.2554    0.0492 C   0  0  0  0  0
    6.5588   -3.9381   -1.0558 C   0  0  0  0  0
    6.7319   -2.9358   -1.8715 N   0  0  0  0  0
    5.3396   -4.8032   -1.2600 C   0  0  0  0  0
    4.4148   -4.4814   -2.2505 C   0  0  0  0  0
    3.3130   -5.3139   -2.4326 C   0  0  0  0  0
    3.1686   -6.4384   -1.6295 C   0  0  0  0  0
    4.1387   -6.6891   -0.6744 C   0  0  0  0  0
    5.2179   -5.9016   -0.4746 N   0  0  0  0  0
   10.6539   -4.7423   -1.9284 C   0  0  0  0  0
   11.9769   -4.1680   -1.3887 C   0  0  0  0  0
   12.0212   -3.2579   -0.5597 O   0  0  0  0  0
   13.1273   -4.8052   -1.8176 N   0  0  0  0  0
   14.4298   -4.4558   -1.2777 C   0  0  0  0  0
   15.4262   -5.1257   -2.2132 C   0  0  0  0  0
   14.6590   -6.3382   -2.7264 C   0  0  0  0  0
   13.2370   -5.8130   -2.8598 C   0  0  0  0  0
    2.0670    5.3122   -0.4271 H   0  0  0  0  0
    2.2954    4.0420    0.7813 H   0  0  0  0  0
    0.8994    3.9947   -0.3394 H   0  0  0  0  0
    3.6732    3.9599   -1.3529 H   0  0  0  0  0
    0.9147    1.7106   -0.3375 H   0  0  0  0  0
    1.2669   -0.7073   -0.1090 H   0  0  0  0  0
    3.4418   -1.7220   -0.6703 H   0  0  0  0  0
    4.9241    2.1709   -1.7717 H   0  0  0  0  0
    5.6325   -1.4942   -1.4875 H   0  0  0  0  0
    8.8157   -0.3882   -2.2012 H   0  0  0  0  0
    7.7486   -0.9889   -3.4878 H   0  0  0  0  0
   10.7299   -5.0908    0.6927 H   0  0  0  0  0
    9.8058   -5.5410    2.8826 H   0  0  0  0  0
    7.4057   -5.1171    3.3540 H   0  0  0  0  0
    5.9252   -4.3289    1.5476 H   0  0  0  0  0
    4.5442   -3.6100   -2.8839 H   0  0  0  0  0
    2.5787   -5.0888   -3.2015 H   0  0  0  0  0
    2.3234   -7.1076   -1.7497 H   0  0  0  0  0
    4.0725   -7.5583   -0.0254 H   0  0  0  0  0
   10.6916   -4.7019   -3.0242 H   0  0  0  0  0
   10.5823   -5.8007   -1.6525 H   0  0  0  0  0
   14.4911   -4.8747   -0.2668 H   0  0  0  0  0
   14.5605   -3.3714   -1.2207 H   0  0  0  0  0
   15.6640   -4.4567   -3.0485 H   0  0  0  0  0
   16.3601   -5.3934   -1.7112 H   0  0  0  0  0
   15.0548   -6.7275   -3.6683 H   0  0  0  0  0
   14.6934   -7.1413   -1.9804 H   0  0  0  0  0
   13.0835   -5.3145   -3.8232 H   0  0  0  0  0
   12.4869   -6.5985   -2.7392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
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 13 24  1  0  0  0
 14 16  1  0  0  0
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 20 21  1  0  0  0
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 26 27  1  0  0  0
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 31 32  1  0  0  0
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 32 34  1  0  0  0
 32 33  2  0  0  0
 34 38  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
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 36 37  1  0  0  0
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 37 38  1  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
 38 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205423

>  <PubChem CID>
11699148

>  <Formula>
C28H29N7O3

>  <Molecular Weight>
511.586000

>  <IUPAC Name>
N-[3-(methylamino)phenyl]-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pyridin-2-yl-1,3,4-benzotriazepin-3-yl]acetamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNC1=CC=CC(=C1)NC(=O)CN2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=N4)CC(=O)N5CCCC5

>  <Isomeric SMILES>
CNC1=CC=CC(=C1)NC(=O)CN2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=N4)CC(=O)N5CCCC5

>  <InChI Std. ID>
InChI=1S/C28H29N7O3/c1-29-20-9-8-10-21(17-20)31-25(36)18-35-28(38)34(19-26(37)33-15-6-7-16-33)24-13-3-2-11-22(24)27(32-35)23-12-4-5-14-30-23/h2-5,8-14,17,29H,6-7,15-16,18-19H2,1H3,(H,31,36)

>  <InChI Key>
CIKVHFDOFUTQRP-UHFFFAOYSA-N

