
 CHEMBL314637

 66 69  0  0  0  0  0  0  0  0999 V2000
   13.9425    8.8513   -1.0146 C   0  0  0  0  0
   14.1383    7.4842   -0.3668 C   0  0  0  0  0
   14.5093    7.6437    1.1083 C   0  0  0  0  0
   12.9365    6.6698   -0.5267 N   0  0  0  0  0
   12.9968    5.2983   -0.3457 C   0  0  0  0  0
   14.0508    4.7178   -0.1212 O   0  0  0  0  0
   11.7451    4.7281   -0.4583 N   0  0  0  0  0
   11.3948    3.3855   -0.1936 C   0  0  0  0  0
   12.2744    2.4594    0.3649 C   0  0  0  0  0
   11.8523    1.1587    0.6399 C   0  0  0  0  0
   10.5410    0.7704    0.3704 C   0  0  0  0  0
    9.6327    1.6700   -0.1995 C   0  0  0  0  0
   10.0783    2.9818   -0.4714 C   0  0  0  0  0
    8.1689    1.3197   -0.4323 C   0  0  0  0  0
    7.8951   -0.0897   -0.7962 N   0  0  0  0  0
    7.6884   -1.0342    0.2667 C   0  0  0  0  0
    7.0357   -0.6324    1.4488 C   0  0  0  0  0
    6.9113   -1.4800    2.5543 C   0  0  0  0  0
    7.4353   -2.7608    2.5056 C   0  0  0  0  0
    8.0704   -3.1915    1.3470 C   0  0  0  0  0
    8.2034   -2.3430    0.2266 C   0  0  0  0  0
    8.9101   -2.8953   -0.9784 C   0  0  0  0  0
    7.8873   -3.0287   -2.0807 C   0  0  0  0  0
    7.5894   -1.7121   -2.7812 C   0  0  0  0  0
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    8.3994    0.5086   -2.9461 O   0  0  0  0  0
    6.1860   -1.6288   -3.1083 O   0  0  0  0  0
    5.8269   -2.2906   -4.2453 C   0  0  0  0  0
    6.6023   -2.9575   -4.9130 O   0  0  0  0  0
    4.4924   -2.0925   -4.4721 N   0  0  0  0  0
    3.7266   -2.5568   -5.5595 C   0  0  0  0  0
    4.2656   -3.2525   -6.6457 C   0  0  0  0  0
    3.4477   -3.6762   -7.6978 C   0  0  0  0  0
    2.0819   -3.4099   -7.6736 C   0  0  0  0  0
    1.5333   -2.7169   -6.5976 C   0  0  0  0  0
    2.3520   -2.2898   -5.5472 C   0  0  0  0  0
   13.6681    8.7480   -2.0697 H   0  0  0  0  0
   14.8628    9.4427   -0.9598 H   0  0  0  0  0
   13.1455    9.4163   -0.5185 H   0  0  0  0  0
   14.9601    6.9693   -0.8793 H   0  0  0  0  0
   13.7095    8.1436    1.6658 H   0  0  0  0  0
   15.4240    8.2361    1.2170 H   0  0  0  0  0
   14.6835    6.6734    1.5848 H   0  0  0  0  0
   12.0579    7.1065   -0.2918 H   0  0  0  0  0
   11.0400    5.3049   -0.8903 H   0  0  0  0  0
   13.2992    2.7188    0.6101 H   0  0  0  0  0
   12.5501    0.4498    1.0784 H   0  0  0  0  0
   10.2494   -0.2437    0.6233 H   0  0  0  0  0
    9.3773    3.6942   -0.9011 H   0  0  0  0  0
    7.7807    1.9548   -1.2400 H   0  0  0  0  0
    7.6089    1.6320    0.4513 H   0  0  0  0  0
    6.5725    0.3450    1.5399 H   0  0  0  0  0
    6.4037   -1.1329    3.4509 H   0  0  0  0  0
    7.3468   -3.4245    3.3616 H   0  0  0  0  0
    8.4709   -4.2039    1.3205 H   0  0  0  0  0
    9.7634   -2.2679   -1.2595 H   0  0  0  0  0
    9.3245   -3.8866   -0.7561 H   0  0  0  0  0
    8.2762   -3.7317   -2.8297 H   0  0  0  0  0
    6.9624   -3.4931   -1.7114 H   0  0  0  0  0
    8.1725   -1.7301   -3.7159 H   0  0  0  0  0
    4.0278   -1.5486   -3.7592 H   0  0  0  0  0
    5.3259   -3.4756   -6.7142 H   0  0  0  0  0
    3.8854   -4.2116   -8.5367 H   0  0  0  0  0
    1.4494   -3.7412   -8.4928 H   0  0  0  0  0
    0.4668   -2.5079   -6.5759 H   0  0  0  0  0
    1.8975   -1.7511   -4.7207 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  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
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 31 32  2  0  0  0
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 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL314637

>  <PubChem CID>
10552954

>  <Formula>
C28H30N4O4

>  <Molecular Weight>
486.572000

>  <IUPAC Name>
[2-oxo-1-[[3-(propan-2-ylcarbamoylamino)phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl] N-phenylcarbamate

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)OC(=O)NC4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)NC(=O)NC1=CC=CC(=C1)CN2C3=CC=CC=C3CCC(C2=O)OC(=O)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H30N4O4/c1-19(2)29-27(34)30-23-13-8-9-20(17-23)18-32-24-14-7-6-10-21(24)15-16-25(26(32)33)36-28(35)31-22-11-4-3-5-12-22/h3-14,17,19,25H,15-16,18H2,1-2H3,(H,31,35)(H2,29,30,34)

>  <InChI Key>
AYSJIAXODNEOQL-UHFFFAOYSA-N

