
 CHEMBL442605

 71 74  0  0  0  0  0  0  0  0999 V2000
    7.7535    2.4306    4.6268 C   0  0  0  0  0
    6.7781    1.4781    3.9930 C   0  0  0  0  0
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    1.2085    1.6781    1.3972 C   0  0  0  0  0
    2.0656    0.6769    0.8964 C   0  0  0  0  0
    8.5732    2.6729    3.9446 H   0  0  0  0  0
    8.1787    1.9677    5.5211 H   0  0  0  0  0
    7.2277    3.3487    4.9023 H   0  0  0  0  0
    7.3852    2.1266    2.1039 H   0  0  0  0  0
    5.8420   -0.3070    2.3341 H   0  0  0  0  0
    4.0823    1.4916    2.7292 H   0  0  0  0  0
    4.5302    2.2432    1.2039 H   0  0  0  0  0
    5.3589   -1.9063    0.9971 H   0  0  0  0  0
    4.8986   -2.2784   -0.6499 H   0  0  0  0  0
    7.2395    0.1922   -1.9515 H   0  0  0  0  0
    7.8988   -2.0211   -2.8681 H   0  0  0  0  0
    6.8687   -2.8339   -1.7133 H   0  0  0  0  0
    9.1106   -3.0038   -0.9263 H   0  0  0  0  0
    8.2521   -1.9407    0.1721 H   0  0  0  0  0
    9.2978    0.0514   -1.0846 H   0  0  0  0  0
   10.1575   -1.1015   -2.0875 H   0  0  0  0  0
   11.6116   -0.2507   -0.3141 H   0  0  0  0  0
   11.3543   -1.9844   -0.0923 H   0  0  0  0  0
    9.8776    0.1351    1.3132 H   0  0  0  0  0
   11.1637   -0.6678    1.9286 H   0  0  0  0  0
    6.9789    0.1655   -4.1427 H   0  0  0  0  0
    4.2439   -0.5698   -5.1123 H   0  0  0  0  0
    5.7322   -0.7362   -6.0523 H   0  0  0  0  0
    4.6100    1.9343   -4.9941 H   0  0  0  0  0
    4.3128    1.3239   -6.6114 H   0  0  0  0  0
    6.1920    1.0928   -8.2703 H   0  0  0  0  0
    8.3107    2.0876   -9.0522 H   0  0  0  0  0
    9.6695    3.4936   -7.5274 H   0  0  0  0  0
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    2.4651   -1.9268   -0.9206 H   0  0  0  0  0
   -0.2476   -1.1926   -0.8233 H   0  0  0  0  0
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   -0.8198    2.3979    1.4872 H   0  0  0  0  0
    1.6019    2.4815    2.0117 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
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  8 30  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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 33 34  2  0  0  0
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 35 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL442605

>  <PubChem CID>
25188780

>  <Formula>
C28H35N5O3

>  <Molecular Weight>
489.620000

>  <IUPAC Name>
(2S)-2-[(4R)-4-acetamido-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-amino-N-(2-phenylethyl)hexanamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NC1CC2=C(CN(C1=O)C(CCCCN)C(=O)NCCC3=CC=CC=C3)NC4=CC=CC=C24

>  <Isomeric SMILES>
CC(=O)N[C@@H]1CC2=C(CN(C1=O)[C@@H](CCCCN)C(=O)NCCC3=CC=CC=C3)NC4=CC=CC=C24

>  <InChI Std. ID>
InChI=1S/C28H35N5O3/c1-19(34)31-24-17-22-21-11-5-6-12-23(21)32-25(22)18-33(28(24)36)26(13-7-8-15-29)27(35)30-16-14-20-9-3-2-4-10-20/h2-6,9-12,24,26,32H,7-8,13-18,29H2,1H3,(H,30,35)(H,31,34)/t24-,26+/m1/s1

>  <InChI Key>
BZBKOTKAPXOMFC-RSXGOPAZSA-N

