
 CHEMBL303548

 80 85  0  0  0  0  0  0  0  0999 V2000
    3.2291    8.4183    1.0718 C   0  0  0  0  0
    3.2865    7.4341    2.1297 N   0  0  0  0  0
    3.8195    7.6649    3.3640 C   0  0  0  0  0
    3.5803    6.5643    4.1730 C   0  0  0  0  0
    2.8253    5.6379    3.3732 C   0  0  0  0  0
    2.1698    4.4082    3.6149 C   0  0  0  0  0
    1.5707    3.7068    2.5618 C   0  0  0  0  0
    1.5645    4.2339    1.2770 C   0  0  0  0  0
    2.1237    5.4858    1.0186 C   0  0  0  0  0
    2.7338    6.1746    2.0806 C   0  0  0  0  0
    3.9506    6.5693    5.5844 C   0  0  0  0  0
    3.6973    7.5597    6.2745 O   0  0  0  0  0
    4.6290    5.4984    6.1436 N   0  0  0  0  0
    4.8522    5.5080    7.5827 C   0  0  0  0  0
    5.6443    4.2445    7.8887 C   0  0  0  0  0
    5.2556    3.3009    6.7515 C   0  0  0  0  0
    5.0317    4.2251    5.5370 C   0  0  0  0  0
    6.2776    4.2695    4.6141 C   0  0  0  0  0
    6.2689    3.7909    3.4804 O   0  0  0  0  0
    7.4346    4.7173    5.2097 N   0  0  0  0  0
    8.7551    4.3321    4.6809 C   0  0  0  0  0
    9.8180    5.1311    5.4699 C   0  0  0  0  0
   11.2236    4.5939    5.5521 C   0  0  0  0  0
   11.5212    3.5564    6.4501 C   0  0  0  0  0
   12.8225    3.0567    6.5930 C   0  0  0  0  0
   13.1045    2.0082    7.4821 C   0  0  0  0  0
   14.4048    1.5268    7.6247 C   0  0  0  0  0
   15.4369    2.0893    6.8803 C   0  0  0  0  0
   15.1693    3.1306    5.9898 C   0  0  0  0  0
   13.8645    3.6261    5.8328 C   0  0  0  0  0
   13.5698    4.6763    4.9485 C   0  0  0  0  0
   12.2641    5.1579    4.8118 C   0  0  0  0  0
    8.8692    2.7968    4.8928 C   0  0  0  0  0
    8.6214    2.3283    6.0135 O   0  0  0  0  0
    9.2075    1.9618    3.8328 N   0  0  0  0  0
    9.3143    0.5363    4.1089 C   0  0  0  0  0
    9.1971    2.3392    2.4156 C   0  0  0  0  0
   10.5826    2.5464    1.8467 C   0  0  0  0  0
   11.3233    1.4648    1.3452 C   0  0  0  0  0
   12.6148    1.6516    0.8464 C   0  0  0  0  0
   13.1816    2.9229    0.8373 C   0  0  0  0  0
   12.4526    4.0088    1.3141 C   0  0  0  0  0
   11.1604    3.8220    1.8114 C   0  0  0  0  0
    7.0441    4.5217    7.8388 O   0  0  0  0  0
    2.2628    8.3454    0.5654 H   0  0  0  0  0
    4.0481    8.2239    0.3766 H   0  0  0  0  0
    3.3251    9.4180    1.5050 H   0  0  0  0  0
    4.2976    8.6065    3.6039 H   0  0  0  0  0
    2.1304    3.9885    4.6153 H   0  0  0  0  0
    1.1070    2.7425    2.7525 H   0  0  0  0  0
    1.1001    3.6769    0.4667 H   0  0  0  0  0
    2.0810    5.9088    0.0201 H   0  0  0  0  0
    3.8716    5.4861    8.0704 H   0  0  0  0  0
    5.3816    6.4231    7.8688 H   0  0  0  0  0
    5.4183    3.8277    8.8747 H   0  0  0  0  0
    6.0020    2.5244    6.5658 H   0  0  0  0  0
    4.3051    2.8159    7.0075 H   0  0  0  0  0
    4.2263    3.8136    4.9379 H   0  0  0  0  0
    7.3932    4.7326    6.2301 H   0  0  0  0  0
    8.7871    4.6137    3.6318 H   0  0  0  0  0
    9.4841    5.2779    6.5074 H   0  0  0  0  0
    9.8441    6.1506    5.0588 H   0  0  0  0  0
   10.7243    3.1341    7.0624 H   0  0  0  0  0
   12.3062    1.5584    8.0690 H   0  0  0  0  0
   14.6090    0.7141    8.3163 H   0  0  0  0  0
   16.4514    1.7176    6.9904 H   0  0  0  0  0
   15.9859    3.5568    5.4167 H   0  0  0  0  0
   14.3620    5.1328    4.3585 H   0  0  0  0  0
   12.0739    5.9825    4.1292 H   0  0  0  0  0
    9.4375    0.3277    5.1752 H   0  0  0  0  0
   10.1758    0.1179    3.5836 H   0  0  0  0  0
    8.4004    0.0455    3.7602 H   0  0  0  0  0
    8.5869    3.2279    2.2439 H   0  0  0  0  0
    8.6882    1.5442    1.8544 H   0  0  0  0  0
   10.9003    0.4632    1.3416 H   0  0  0  0  0
   13.1797    0.8028    0.4703 H   0  0  0  0  0
   14.1900    3.0674    0.4596 H   0  0  0  0  0
   12.8928    5.0020    1.3086 H   0  0  0  0  0
   10.6112    4.6854    2.1752 H   0  0  0  0  0
    7.2926    4.9267    8.6909 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 48  1  0  0  0
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  4 11  1  0  0  0
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  5  6  2  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  2  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  9 10  2  0  0  0
  9 52  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
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 14 53  1  0  0  0
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 15 16  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 21 33  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 32  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 63  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
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 30 31  1  0  0  0
 31 32  2  0  0  0
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 44 80  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303548

>  <PubChem CID>
44306310

>  <Formula>
C36H36N4O4

>  <Molecular Weight>
588.708000

>  <IUPAC Name>
(4R)-N-[(2R)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)N3CC(CC3C(=O)NC(CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O

>  <Isomeric SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)N3C[C@@H](CC3C(=O)N[C@H](CC4=CC5=CC=CC=C5C=C4)C(=O)N(C)CC6=CC=CC=C6)O

>  <InChI Std. ID>
InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)/t28-,31-,33?/m1/s1

>  <InChI Key>
BFNKQTIJVFGCKQ-PCMAOERTSA-N

