
 CHEMBL466609

 81 85  0  0  0  0  0  0  0  0999 V2000
    1.7753    0.3855   -1.1902 C   0  0  0  0  0
    3.2564    0.0266   -1.0812 C   0  0  0  0  0
    3.7320   -0.7174   -2.3143 C   0  0  0  0  0
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    3.6622   -2.1214   -2.3289 C   0  0  0  0  0
    4.0366    1.2272   -0.8294 N   0  0  0  0  0
    4.6749    1.4446    0.3702 C   0  0  0  0  0
    4.7448    0.5921    1.2530 O   0  0  0  0  0
    5.3923    2.8125    0.4591 C   0  0  0  0  0
    5.4481    3.2931    1.9248 C   0  0  0  0  0
    4.0244    3.4876    2.4836 C   0  0  0  0  0
    4.0052    3.9186    3.9509 C   0  0  0  0  0
    2.5839    4.1060    4.4992 C   0  0  0  0  0
    1.8307    2.8574    4.5528 N   0  0  0  0  0
    6.7201    2.7997   -0.2013 N   0  0  0  0  0
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    8.7314    1.7546    0.5714 C   0  0  0  0  0
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    8.1329    6.3280   -8.2071 C   0  0  0  0  0
    7.2753    5.9858   -7.1636 C   0  0  0  0  0
    7.7169    6.0582   -5.8411 C   0  0  0  0  0
   10.7050    2.4047    1.4653 C   0  0  0  0  0
   11.9328    2.9834    1.8466 C   0  0  0  0  0
   12.6594    2.4239    2.9046 C   0  0  0  0  0
   12.1802    1.3053    3.5825 C   0  0  0  0  0
   10.9703    0.7095    3.2200 C   0  0  0  0  0
   10.2591    1.2797    2.1578 C   0  0  0  0  0
    9.0613    0.9075    1.5982 N   0  0  0  0  0
    1.4332    0.8948   -0.2820 H   0  0  0  0  0
    1.1600   -0.5102   -1.3272 H   0  0  0  0  0
    1.5860    1.0567   -2.0360 H   0  0  0  0  0
    3.3727   -0.6410   -0.2185 H   0  0  0  0  0
    4.2610    1.0218   -3.5054 H   0  0  0  0  0
    4.9737   -0.2700   -5.4651 H   0  0  0  0  0
    4.8394   -2.7448   -5.4561 H   0  0  0  0  0
    3.9944   -3.9322   -3.4490 H   0  0  0  0  0
    3.2940   -2.6618   -1.4583 H   0  0  0  0  0
    4.0236    1.9679   -1.5172 H   0  0  0  0  0
    4.7684    3.5321   -0.0886 H   0  0  0  0  0
    5.9921    4.2433    1.9863 H   0  0  0  0  0
    5.9981    2.5725    2.5422 H   0  0  0  0  0
    3.4638    2.5533    2.3841 H   0  0  0  0  0
    3.4982    4.2370    1.8794 H   0  0  0  0  0
    4.5433    4.8687    4.0524 H   0  0  0  0  0
    4.5410    3.1822    4.5623 H   0  0  0  0  0
    2.0367    4.8341    3.8901 H   0  0  0  0  0
    2.6462    4.5118    5.5144 H   0  0  0  0  0
    1.6794    2.4954    3.6129 H   0  0  0  0  0
    0.9042    3.0344    4.9388 H   0  0  0  0  0
    7.7570    1.3376   -1.2713 H   0  0  0  0  0
    6.9366    0.7082    0.1397 H   0  0  0  0  0
   10.6954    3.8646   -1.0137 H   0  0  0  0  0
    9.7522    4.8029    0.1336 H   0  0  0  0  0
    8.6219    3.0961   -2.1629 H   0  0  0  0  0
    8.0752    5.9290   -2.0527 H   0  0  0  0  0
   10.5193    6.9694   -4.0746 H   0  0  0  0  0
    8.8659    7.2890   -3.5893 H   0  0  0  0  0
   10.9001    7.1336   -6.4128 H   0  0  0  0  0
   10.1044    7.0074   -8.7431 H   0  0  0  0  0
    7.7891    6.2702   -9.2360 H   0  0  0  0  0
    6.2612    5.6608   -7.3805 H   0  0  0  0  0
    7.0323    5.7878   -5.0403 H   0  0  0  0  0
   12.3167    3.8551    1.3253 H   0  0  0  0  0
   13.6058    2.8693    3.2002 H   0  0  0  0  0
   12.7552    0.8880    4.4060 H   0  0  0  0  0
   10.5978   -0.1622    3.7488 H   0  0  0  0  0
    8.5072    0.1206    1.9094 H   0  0  0  0  0
  1  2  1  0  0  0
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  2  9  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  5  6  2  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
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  7 50  1  0  0  0
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  9 10  1  0  0  0
  9 52  1  0  0  0
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 37 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL466609

>  <PubChem CID>
25188220

>  <Formula>
C34H39N5O3

>  <Molecular Weight>
565.718000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(=O)C(CCCCN)N2CC3=C(CC(C2=O)NC(=O)CC4=CC=CC=C4)C5=CC=CC=C5N3

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)NC(=O)[C@H](CCCCN)N2CC3=C(C[C@H](C2=O)NC(=O)CC4=CC=CC=C4)C5=CC=CC=C5N3

>  <InChI Std. ID>
InChI=1S/C34H39N5O3/c1-23(25-14-6-3-7-15-25)36-33(41)31(18-10-11-19-35)39-22-30-27(26-16-8-9-17-28(26)37-30)21-29(34(39)42)38-32(40)20-24-12-4-2-5-13-24/h2-9,12-17,23,29,31,37H,10-11,18-22,35H2,1H3,(H,36,41)(H,38,40)/t23-,29+,31-/m0/s1

>  <InChI Key>
CJQHVGHBOCFMAH-CZXVKTRTSA-N

