
 CHEMBL2031701

 93 97  0  0  0  0  0  0  0  0999 V2000
    2.1004    3.1830   -3.1919 C   0  0  0  0  0
    3.6314    3.2050   -3.2044 C   0  0  0  0  0
    4.1063    4.2417   -4.2328 C   0  0  0  0  0
    4.3527    5.5661   -3.8058 C   0  0  0  0  0
    4.7489    6.5545   -4.6985 C   0  0  0  0  0
    4.8700    6.2546   -6.0485 C   0  0  0  0  0
    4.6002    4.9655   -6.5246 C   0  0  0  0  0
    4.6908    4.7108   -7.9031 C   0  0  0  0  0
    4.4177    3.4477   -8.4202 C   0  0  0  0  0
    4.0585    2.4197   -7.5611 C   0  0  0  0  0
    3.9638    2.6573   -6.1859 C   0  0  0  0  0
    4.2223    3.9318   -5.6243 C   0  0  0  0  0
    4.2054    3.4699   -1.8880 N   0  0  0  0  0
    3.9349    2.7841   -0.7253 C   0  0  0  0  0
    3.0639    1.9237   -0.6350 O   0  0  0  0  0
    4.7365    3.3078    0.4992 C   0  0  0  0  0
    4.5889    2.3626    1.7020 C   0  0  0  0  0
    5.3293    2.8720    2.9429 C   0  0  0  0  0
    5.2503    1.8759    4.1003 C   0  0  0  0  0
    6.0022    2.4359    5.2165 N   0  0  0  0  0
    6.5517    1.6604    6.0662 C   0  0  0  0  0
    6.5529    0.3132    6.1508 N   0  0  0  0  0
    7.2772    2.1852    7.0783 N   0  0  0  0  0
    6.1487    3.4632    0.1371 N   0  0  0  0  0
    6.6846    4.6530   -0.2966 C   0  0  0  0  0
    6.0085    5.6576   -0.4807 O   0  0  0  0  0
    8.1412    4.6603   -0.5814 C   0  0  0  0  0
    8.8410    5.8612   -0.4379 C   0  0  0  0  0
   10.2122    5.9031   -0.6955 C   0  0  0  0  0
   10.8974    4.7530   -1.1148 C   0  0  0  0  0
   10.1850    3.5571   -1.2721 C   0  0  0  0  0
    8.8138    3.5104   -1.0156 C   0  0  0  0  0
   12.3843    4.8070   -1.3773 C   0  0  0  0  0
   13.1685    4.4846   -0.1830 N   0  0  0  0  0
   13.6823    3.1057   -0.1045 C   0  0  0  0  0
   15.0423    2.9486   -0.7900 C   0  0  0  0  0
   15.5746    1.5349   -0.7547 C   0  0  0  0  0
   16.8502    1.2749   -1.2508 C   0  0  0  0  0
   17.3296   -0.0319   -1.2300 C   0  0  0  0  0
   16.5277   -1.0439   -0.7192 C   0  0  0  0  0
   15.2718   -0.7043   -0.2492 C   0  0  0  0  0
   14.7801    0.5553   -0.2585 N   0  0  0  0  0
   13.5265    5.5555    0.6416 C   0  0  0  0  0
   13.2020    6.7178    0.3905 O   0  0  0  0  0
   14.3789    5.3680    1.8426 C   0  0  0  0  0
   15.4063    6.3041    2.0520 C   0  0  0  0  0
   16.2211    6.2219    3.1814 C   0  0  0  0  0
   16.0089    5.2019    4.1001 C   0  0  0  0  0
   14.9751    4.2868    3.9278 C   0  0  0  0  0
   14.1371    4.3878    2.8127 C   0  0  0  0  0
   16.7984    5.1113    5.1785 F   0  0  0  0  0
    1.7169    2.3283   -2.6279 H   0  0  0  0  0
    1.6893    3.1028   -4.2044 H   0  0  0  0  0
    1.6942    4.0929   -2.7365 H   0  0  0  0  0
    4.0118    2.2137   -3.4746 H   0  0  0  0  0
    4.2282    5.8512   -2.7615 H   0  0  0  0  0
    4.9473    7.5608   -4.3393 H   0  0  0  0  0
    5.1640    7.0475   -6.7323 H   0  0  0  0  0
    4.9666    5.5073   -8.5919 H   0  0  0  0  0
    4.4817    3.2720   -9.4903 H   0  0  0  0  0
    3.8426    1.4307   -7.9573 H   0  0  0  0  0
    3.6673    1.8197   -5.5604 H   0  0  0  0  0
    5.0226    4.0671   -1.8570 H   0  0  0  0  0
    4.3206    4.2906    0.7552 H   0  0  0  0  0
    4.9653    1.3668    1.4348 H   0  0  0  0  0
    3.5259    2.2409    1.9460 H   0  0  0  0  0
    4.9110    3.8375    3.2533 H   0  0  0  0  0
    6.3863    3.0500    2.7096 H   0  0  0  0  0
    5.6567    0.9145    3.7658 H   0  0  0  0  0
    4.2059    1.7269    4.3966 H   0  0  0  0  0
    5.8180   -0.1347    5.6191 H   0  0  0  0  0
    6.5483   -0.0088    7.1120 H   0  0  0  0  0
    7.3865    3.1849    6.9313 H   0  0  0  0  0
    8.1825    1.7422    7.1740 H   0  0  0  0  0
    6.7557    2.6687    0.3002 H   0  0  0  0  0
    8.3255    6.7656   -0.1182 H   0  0  0  0  0
   10.7487    6.8414   -0.5639 H   0  0  0  0  0
   10.6929    2.6549   -1.6050 H   0  0  0  0  0
    8.2857    2.5772   -1.1846 H   0  0  0  0  0
   12.6561    5.8026   -1.7483 H   0  0  0  0  0
   12.6471    4.1139   -2.1867 H   0  0  0  0  0
   12.9390    2.4430   -0.5640 H   0  0  0  0  0
   13.7578    2.7850    0.9325 H   0  0  0  0  0
   15.7712    3.6108   -0.3072 H   0  0  0  0  0
   14.9638    3.2612   -1.8383 H   0  0  0  0  0
   17.4658    2.0753   -1.6495 H   0  0  0  0  0
   18.3215   -0.2573   -1.6104 H   0  0  0  0  0
   16.8723   -2.0714   -0.6888 H   0  0  0  0  0
   14.6058   -1.4590    0.1596 H   0  0  0  0  0
   15.5557    7.1146    1.3404 H   0  0  0  0  0
   17.0071    6.9500    3.3531 H   0  0  0  0  0
   14.8168    3.5135    4.6725 H   0  0  0  0  0
   13.2891    3.7146    2.7286 H   0  0  0  0  0
  1  2  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 55  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 56  1  0  0  0
  5  6  2  0  0  0
  5 57  1  0  0  0
  6  7  1  0  0  0
  6 58  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 59  1  0  0  0
  9 10  2  0  0  0
  9 60  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
 11 62  1  0  0  0
 13 14  1  0  0  0
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 14 16  1  0  0  0
 14 15  2  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 16 64  1  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 24 25  1  0  0  0
 24 75  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
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 30 31  1  0  0  0
 30 33  1  0  0  0
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 31 78  1  0  0  0
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 34 35  1  0  0  0
 35 36  1  0  0  0
 35 82  1  0  0  0
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 36 37  1  0  0  0
 36 84  1  0  0  0
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 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
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 39 40  2  0  0  0
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 41 42  2  0  0  0
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 43 45  1  0  0  0
 43 44  2  0  0  0
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 45 50  1  0  0  0
 46 47  1  0  0  0
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 47 48  2  0  0  0
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 48 49  1  0  0  0
 48 51  1  0  0  0
 49 50  2  0  0  0
 49 92  1  0  0  0
 50 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031701

>  <PubChem CID>
70694274

>  <Formula>
C40H42FN7O3

>  <Molecular Weight>
687.820000

>  <IUPAC Name>
N-[(2S)-5-(diaminomethylideneamino)-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[[(4-fluorobenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]benzamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC2=CC=CC=C21)NC(=O)C(CCCN=C(N)N)NC(=O)C3=CC=C(C=C3)CN(CCC4=CC=CC=N4)C(=O)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C3=CC=C(C=C3)CN(CCC4=CC=CC=N4)C(=O)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C40H42FN7O3/c1-27(34-12-6-9-29-8-2-3-11-35(29)34)46-38(50)36(13-7-24-45-40(42)43)47-37(49)30-16-14-28(15-17-30)26-48(25-22-33-10-4-5-23-44-33)39(51)31-18-20-32(41)21-19-31/h2-6,8-12,14-21,23,27,36H,7,13,22,24-26H2,1H3,(H,46,50)(H,47,49)(H4,42,43,45)/t27-,36+/m1/s1

>  <InChI Key>
BFVFPTVOMISHBH-YHZWMNSLSA-N

