
 CHEMBL293490

 84 87  0  0  0  0  0  0  0  0999 V2000
   14.9450    5.5230   -6.2527 C   0  0  0  0  0
   16.3500    5.6685   -6.7970 C   0  0  0  0  0
   17.6371    5.6084   -5.5600 S   0  0  0  0  0
   17.4984    4.3877   -4.7966 O   0  0  0  0  0
   18.8819    5.8838   -6.2568 O   0  0  0  0  0
   17.3975    6.9341   -4.6110 N   0  0  0  0  0
   16.4260    7.3288   -3.6824 C   0  0  0  0  0
   16.3097    8.5206   -3.4321 O   0  0  0  0  0
   15.5464    6.3504   -3.0029 C   0  0  0  0  0
   14.1895    6.6870   -2.8489 C   0  0  0  0  0
   13.2964    5.7786   -2.2793 C   0  0  0  0  0
   13.7714    4.5271   -1.8686 C   0  0  0  0  0
   15.1277    4.2145   -1.9633 C   0  0  0  0  0
   16.0195    5.1386   -2.5036 C   0  0  0  0  0
   11.9235    6.0331   -2.1038 N   0  0  0  0  0
   11.2628    7.2369   -2.2286 C   0  0  0  0  0
   11.7575    8.3279   -2.4668 O   0  0  0  0  0
    9.9123    7.0535   -2.0081 N   0  0  0  0  0
    8.9613    8.1806   -2.0525 C   0  0  0  0  0
    9.2421    9.2178   -0.9936 C   0  0  0  0  0
    8.1302   10.2600   -0.8481 C   0  0  0  0  0
    8.3517   11.3101   -1.9218 C   0  0  0  0  0
    8.3972   11.0639   -3.3051 C   0  0  0  0  0
    8.6582   12.1826   -4.1375 C   0  0  0  0  0
    8.7741   13.4986   -3.6623 C   0  0  0  0  0
    8.6965   13.7200   -2.2981 C   0  0  0  0  0
    8.4999   12.6415   -1.4439 C   0  0  0  0  0
    9.0392   14.6355   -4.6043 C   0  0  0  0  0
    8.2000    9.7827   -3.9368 N   0  0  0  0  0
    8.6712    8.5506   -3.5084 C   0  0  0  0  0
    8.6593    7.5881   -4.3074 O   0  0  0  0  0
    7.5824    9.7656   -5.2928 C   0  0  0  0  0
    6.1468    9.1952   -5.3543 C   0  0  0  0  0
    5.3417    9.6223   -6.1821 O   0  0  0  0  0
    5.8836    8.1089   -4.5472 N   0  0  0  0  0
    4.6097    7.3759   -4.5077 C   0  0  0  0  0
    3.4330    8.3125   -4.1885 C   0  0  0  0  0
    4.3559    6.6469   -5.8343 C   0  0  0  0  0
    4.7063    6.3264   -3.3850 C   0  0  0  0  0
    6.6851    9.7942   -0.6566 C   0  0  0  0  0
    5.6038   10.6284   -0.9952 C   0  0  0  0  0
    4.2818   10.2394   -0.7623 C   0  0  0  0  0
    4.0089    9.0044   -0.1857 C   0  0  0  0  0
    5.0590    8.1748    0.1900 C   0  0  0  0  0
    6.3826    8.5775   -0.0189 C   0  0  0  0  0
   14.2378    5.3547   -7.0719 H   0  0  0  0  0
   14.6305    6.4352   -5.7404 H   0  0  0  0  0
   14.8602    4.6828   -5.5572 H   0  0  0  0  0
   16.4615    6.5980   -7.3591 H   0  0  0  0  0
   16.5599    4.8342   -7.4764 H   0  0  0  0  0
   17.9529    7.7240   -4.9392 H   0  0  0  0  0
   13.8499    7.6581   -3.2019 H   0  0  0  0  0
   13.0970    3.7850   -1.4476 H   0  0  0  0  0
   15.4930    3.2494   -1.6187 H   0  0  0  0  0
   17.0785    4.8949   -2.5327 H   0  0  0  0  0
   11.3784    5.3009   -1.6728 H   0  0  0  0  0
    9.5662    6.2299   -2.4835 H   0  0  0  0  0
    8.0307    7.6762   -1.7705 H   0  0  0  0  0
   10.2000    9.7209   -1.1756 H   0  0  0  0  0
    9.3687    8.7024   -0.0308 H   0  0  0  0  0
    8.3548   10.7401    0.1178 H   0  0  0  0  0
    8.8332   12.0504   -5.2031 H   0  0  0  0  0
    8.8014   14.7217   -1.8886 H   0  0  0  0  0
    8.4520   12.8477   -0.3747 H   0  0  0  0  0
    8.7009   14.3954   -5.6180 H   0  0  0  0  0
   10.1099   14.8580   -4.6349 H   0  0  0  0  0
    8.4960   15.5325   -4.2878 H   0  0  0  0  0
    8.2116    9.1899   -5.9813 H   0  0  0  0  0
    7.4779   10.7662   -5.7141 H   0  0  0  0  0
    6.7098    7.5724   -4.3001 H   0  0  0  0  0
    3.6267    8.8904   -3.2801 H   0  0  0  0  0
    2.5064    7.7476   -4.0358 H   0  0  0  0  0
    3.2444    9.0288   -4.9939 H   0  0  0  0  0
    4.2436    7.3456   -6.6693 H   0  0  0  0  0
    3.4416    6.0448   -5.7844 H   0  0  0  0  0
    5.1879    5.9765   -6.0789 H   0  0  0  0  0
    5.5236    5.6200   -3.5717 H   0  0  0  0  0
    3.7790    5.7500   -3.2923 H   0  0  0  0  0
    4.9059    6.8003   -2.4189 H   0  0  0  0  0
    5.7687   11.6090   -1.4382 H   0  0  0  0  0
    3.4670   10.9045   -1.0370 H   0  0  0  0  0
    2.9801    8.6952   -0.0220 H   0  0  0  0  0
    4.8506    7.2135    0.6518 H   0  0  0  0  0
    7.1710    7.9165    0.3312 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
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  2  3  1  0  0  0
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  3  6  1  0  0  0
  3  5  2  0  0  0
  3  4  2  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL293490

>  <PubChem CID>
44301037

>  <Formula>
C33H39N5O6S

>  <Molecular Weight>
633.764000

>  <IUPAC Name>
3-[[(3R,5R)-1-[2-(tert-butylamino)-2-oxoethyl]-8-methyl-2-oxo-5-phenyl-4,5-dihydro-3H-1-benzazepin-3-yl]carbamoylamino]-N-ethylsulfonylbenzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCS(=O)(=O)NC(=O)C1=CC(=CC=C1)NC(=O)NC2CC(C3=C(C=C(C=C3)C)N(C2=O)CC(=O)NC(C)(C)C)C4=CC=CC=C4

>  <Isomeric SMILES>
CCS(=O)(=O)NC(=O)C1=CC(=CC=C1)NC(=O)N[C@@H]2C[C@@H](C3=C(C=C(C=C3)C)N(C2=O)CC(=O)NC(C)(C)C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C33H39N5O6S/c1-6-45(43,44)37-30(40)23-13-10-14-24(18-23)34-32(42)35-27-19-26(22-11-8-7-9-12-22)25-16-15-21(2)17-28(25)38(31(27)41)20-29(39)36-33(3,4)5/h7-18,26-27H,6,19-20H2,1-5H3,(H,36,39)(H,37,40)(H2,34,35,42)/t26-,27-/m1/s1

>  <InChI Key>
ARYXAMNDWNZMBO-KAYWLYCHSA-N

