
 CHEMBL319986

 77 80  0  0  0  0  0  0  0  0999 V2000
    7.6077   -0.3162    1.8392 C   0  0  0  0  0
    7.7913    0.4521    0.5633 C   0  0  0  0  0
    6.9887    1.5723    0.2874 C   0  0  0  0  0
    7.1784    2.3157   -0.8793 C   0  0  0  0  0
    8.1860    1.9300   -1.7732 C   0  0  0  0  0
    8.9972    0.8276   -1.5008 C   0  0  0  0  0
    8.8045    0.0946   -0.3328 C   0  0  0  0  0
    6.4147    3.4463   -1.2286 N   0  0  0  0  0
    5.4330    4.0758   -0.4963 C   0  0  0  0  0
    5.0474    3.7947    0.6295 O   0  0  0  0  0
    4.9246    5.1449   -1.1993 N   0  0  0  0  0
    3.8611    6.0072   -0.6612 C   0  0  0  0  0
    4.4824    7.0357    0.2798 C   0  0  0  0  0
    3.6728    8.2780    0.6913 C   0  0  0  0  0
    3.2541    9.1183   -0.5303 C   0  0  0  0  0
    2.0424    8.6694   -1.3792 C   0  0  0  0  0
    1.9281    7.2213   -1.6234 N   0  0  0  0  0
    3.1172    6.5484   -1.8964 C   0  0  0  0  0
    3.4454    6.2301   -3.0450 O   0  0  0  0  0
    0.8124    6.7843   -2.4860 C   0  0  0  0  0
    0.6548    7.4926   -3.8404 C   0  0  0  0  0
   -0.1299    8.4220   -3.9947 O   0  0  0  0  0
    1.4841    7.0129   -4.8319 N   0  0  0  0  0
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   -1.5916   10.7338   -0.1922 C   0  0  0  0  0
   -0.6588   11.3548   -1.0160 C   0  0  0  0  0
    0.5073   10.6758   -1.3783 C   0  0  0  0  0
   -2.2457    8.8478    1.0574 F   0  0  0  0  0
    2.6294    8.1391    1.7851 C   0  0  0  0  0
    2.1157    6.9123    2.2235 C   0  0  0  0  0
    1.1823    6.8545    3.2652 C   0  0  0  0  0
    0.7595    8.0192    3.8990 C   0  0  0  0  0
    1.2705    9.2462    3.4936 C   0  0  0  0  0
    2.1953    9.3042    2.4488 C   0  0  0  0  0
    6.5724   -0.2547    2.1900 H   0  0  0  0  0
    8.2683    0.0842    2.6143 H   0  0  0  0  0
    7.8375   -1.3766    1.6903 H   0  0  0  0  0
    6.2181    1.8458    1.0024 H   0  0  0  0  0
    8.3591    2.4858   -2.6908 H   0  0  0  0  0
    9.7818    0.5437   -2.1972 H   0  0  0  0  0
    9.4477   -0.7574   -0.1243 H   0  0  0  0  0
    6.6789    3.9129   -2.0822 H   0  0  0  0  0
    4.9558    5.0850   -2.2109 H   0  0  0  0  0
    3.1564    5.3601   -0.1295 H   0  0  0  0  0
    5.4020    7.4062   -0.1987 H   0  0  0  0  0
    4.8338    6.5210    1.1849 H   0  0  0  0  0
    4.4455    8.8929    1.1846 H   0  0  0  0  0
    3.1118   10.1610   -0.2140 H   0  0  0  0  0
    4.1248    9.1601   -1.2021 H   0  0  0  0  0
    2.2541    9.0800   -2.3792 H   0  0  0  0  0
   -0.1285    6.8895   -1.9388 H   0  0  0  0  0
    0.9172    5.7074   -2.6763 H   0  0  0  0  0
    2.3044    6.5048   -4.4959 H   0  0  0  0  0
   -0.2104    6.3579   -6.8508 H   0  0  0  0  0
    0.1887    7.7010   -7.9358 H   0  0  0  0  0
   -0.6175    8.0143   -6.4007 H   0  0  0  0  0
    2.9436    9.1129   -5.7257 H   0  0  0  0  0
    1.2646    9.6558   -5.7318 H   0  0  0  0  0
    2.0912    9.3561   -7.2611 H   0  0  0  0  0
    3.5303    6.7445   -6.5711 H   0  0  0  0  0
    2.5915    7.0171   -8.0490 H   0  0  0  0  0
    2.2376    5.6253   -7.0110 H   0  0  0  0  0
   -0.0268    7.7692    0.3212 H   0  0  0  0  0
   -2.5119   11.2374    0.0837 H   0  0  0  0  0
   -0.8420   12.3590   -1.3894 H   0  0  0  0  0
    1.2134   11.1742   -2.0408 H   0  0  0  0  0
    2.4319    5.9706    1.7887 H   0  0  0  0  0
    0.7927    5.8923    3.5892 H   0  0  0  0  0
    0.0407    7.9692    4.7124 H   0  0  0  0  0
    0.9548   10.1590    3.9917 H   0  0  0  0  0
    2.5870   10.2783    2.1622 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
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  3 44  1  0  0  0
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  4  8  1  0  0  0
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  6 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 24 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL319986

>  <PubChem CID>
44329487

>  <Formula>
C32H37FN4O3

>  <Molecular Weight>
544.671000

>  <IUPAC Name>
N-tert-butyl-2-[(3R,5S,7R)-7-(3-fluorophenyl)-3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenylazepan-1-yl]acetamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2CC(CC(N(C2=O)CC(=O)NC(C)(C)C)C3=CC(=CC=C3)F)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@@H]2C[C@@H](C[C@@H](N(C2=O)CC(=O)NC(C)(C)C)C3=CC(=CC=C3)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C32H37FN4O3/c1-21-10-8-15-26(16-21)34-31(40)35-27-18-24(22-11-6-5-7-12-22)19-28(23-13-9-14-25(33)17-23)37(30(27)39)20-29(38)36-32(2,3)4/h5-17,24,27-28H,18-20H2,1-4H3,(H,36,38)(H2,34,35,40)/t24-,27+,28+/m0/s1

>  <InChI Key>
CHYXBVRNXVPDAR-HNPKZYAISA-N

