
 FK 888

 80 85  0  0  0  0  0  0  0  0999 V2000
    4.0248    7.7592   -0.0480 C   0  0  0  0  0
    3.8770    7.0366    1.1962 N   0  0  0  0  0
    4.3187    7.4905    2.4050 C   0  0  0  0  0
    3.8981    6.6160    3.3978 C   0  0  0  0  0
    3.1241    5.6026    2.7333 C   0  0  0  0  0
    2.3298    4.5122    3.1570 C   0  0  0  0  0
    1.7532    3.6501    2.2169 C   0  0  0  0  0
    1.9105    3.8818    0.8568 C   0  0  0  0  0
    2.6166    4.9963    0.4017 C   0  0  0  0  0
    3.2000    5.8486    1.3545 C   0  0  0  0  0
    4.1497    6.8936    4.8073 C   0  0  0  0  0
    3.9562    8.0325    5.2460 O   0  0  0  0  0
    4.6553    5.9154    5.6482 N   0  0  0  0  0
    4.8044    6.2301    7.0610 C   0  0  0  0  0
    5.4183    4.9934    7.7082 C   0  0  0  0  0
    5.0349    3.8599    6.7579 C   0  0  0  0  0
    4.9937    4.5175    5.3659 C   0  0  0  0  0
    6.3038    4.3305    4.5649 C   0  0  0  0  0
    6.3129    3.8826    3.4202 O   0  0  0  0  0
    7.4575    4.6737    5.2238 N   0  0  0  0  0
    8.7851    4.3394    4.6949 C   0  0  0  0  0
    9.8116    5.1181    5.5403 C   0  0  0  0  0
   11.2681    4.9310    5.2110 C   0  0  0  0  0
   11.9649    3.8222    5.7148 C   0  0  0  0  0
   13.3203    3.6199    5.4188 C   0  0  0  0  0
   14.0067    2.4911    5.8920 C   0  0  0  0  0
   15.3568    2.3046    5.5954 C   0  0  0  0  0
   16.0363    3.2464    4.8284 C   0  0  0  0  0
   15.3653    4.3720    4.3474 C   0  0  0  0  0
   14.0038    4.5695    4.6281 C   0  0  0  0  0
   13.3067    5.6867    4.1413 C   0  0  0  0  0
   11.9496    5.8618    4.4225 C   0  0  0  0  0
    8.9821    2.8037    4.8375 C   0  0  0  0  0
    8.5509    2.2219    5.8425 O   0  0  0  0  0
    9.6679    2.1055    3.8424 N   0  0  0  0  0
   10.4704    2.7378    2.7980 C   0  0  0  0  0
    9.8261    0.6581    4.0317 C   0  0  0  0  0
   10.0353   -0.1246    2.7543 C   0  0  0  0  0
   11.3309   -0.4165    2.2992 C   0  0  0  0  0
   11.5250   -1.0607    1.0763 C   0  0  0  0  0
   10.4272   -1.4319    0.3024 C   0  0  0  0  0
    9.1349   -1.1620    0.7510 C   0  0  0  0  0
    8.9389   -0.5074    1.9687 C   0  0  0  0  0
    6.8419    5.1041    7.7742 O   0  0  0  0  0
    3.1076    7.6560   -0.6344 H   0  0  0  0  0
    4.8795    7.3448   -0.5860 H   0  0  0  0  0
    4.1861    8.8191    0.1690 H   0  0  0  0  0
    4.8719    8.4168    2.4905 H   0  0  0  0  0
    2.1660    4.3255    4.2133 H   0  0  0  0  0
    1.1788    2.7917    2.5556 H   0  0  0  0  0
    1.4642    3.2003    0.1370 H   0  0  0  0  0
    2.7064    5.1906   -0.6619 H   0  0  0  0  0
    3.8044    6.4291    7.4616 H   0  0  0  0  0
    5.4262    7.1247    7.1769 H   0  0  0  0  0
    5.0529    4.8274    8.7258 H   0  0  0  0  0
    5.7201    3.0086    6.8078 H   0  0  0  0  0
    4.0261    3.5141    7.0165 H   0  0  0  0  0
    4.2105    4.0358    4.7877 H   0  0  0  0  0
    7.3890    4.7347    6.2404 H   0  0  0  0  0
    8.7899    4.6440    3.6461 H   0  0  0  0  0
    9.6785    4.8699    6.6034 H   0  0  0  0  0
    9.5722    6.1894    5.4782 H   0  0  0  0  0
   11.4405    3.1001    6.3403 H   0  0  0  0  0
   13.4912    1.7469    6.4954 H   0  0  0  0  0
   15.8773    1.4260    5.9671 H   0  0  0  0  0
   17.0899    3.1057    4.6030 H   0  0  0  0  0
   15.9143    5.0969    3.7508 H   0  0  0  0  0
   13.8186    6.4322    3.5366 H   0  0  0  0  0
   11.4360    6.7373    4.0305 H   0  0  0  0  0
   10.3813    3.8206    2.7771 H   0  0  0  0  0
   10.1545    2.3650    1.8204 H   0  0  0  0  0
   11.5232    2.4899    2.9663 H   0  0  0  0  0
    8.9528    0.2497    4.5559 H   0  0  0  0  0
   10.6801    0.5100    4.7048 H   0  0  0  0  0
   12.1978   -0.1162    2.8844 H   0  0  0  0  0
   12.5329   -1.2614    0.7224 H   0  0  0  0  0
   10.5787   -1.9256   -0.6540 H   0  0  0  0  0
    8.2791   -1.4485    0.1454 H   0  0  0  0  0
    7.9259   -0.2801    2.2958 H   0  0  0  0  0
    7.0475    5.7806    8.4472 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 46  1  0  0  0
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  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
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  9 52  1  0  0  0
 11 13  1  0  0  0
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 44 80  1  0  0  0
M  END

>  <Chemical Name>
FK 888

>  <PubChem CID>
107967

>  <Formula>
C36H36N4O4

>  <Molecular Weight>
588.708000

>  <IUPAC Name>
(2S,4R)-N-[(2S)-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](C[C@H]3C(=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-PDJGWCFMSA-N

