
 CHEMBL2031837

 94 98  0  0  0  0  0  0  0  0999 V2000
    3.9363    0.1170    1.5483 C   0  0  0  0  0
    5.1917    0.6585    0.8532 C   0  0  0  0  0
    6.1587   -0.4997    0.5972 C   0  0  0  0  0
    6.0359   -1.2626   -0.5825 C   0  0  0  0  0
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    7.7954   -2.7438    0.1247 C   0  0  0  0  0
    7.9436   -2.0296    1.3189 C   0  0  0  0  0
    8.8979   -2.4578    2.2570 C   0  0  0  0  0
    9.0739   -1.7858    3.4627 C   0  0  0  0  0
    8.2943   -0.6750    3.7444 C   0  0  0  0  0
    7.3375   -0.2386    2.8212 C   0  0  0  0  0
    7.1293   -0.8938    1.5798 C   0  0  0  0  0
    4.8045    1.3887   -0.3574 N   0  0  0  0  0
    4.3455    2.6708   -0.4856 C   0  0  0  0  0
    3.5705    2.8991   -1.4200 O   0  0  0  0  0
    4.7461    3.8006    0.4947 C   0  0  0  0  0
    4.0884    3.6461    1.8699 C   0  0  0  0  0
    4.3096    4.8541    2.7794 C   0  0  0  0  0
    3.6056    4.6712    4.1225 C   0  0  0  0  0
    4.0296    5.7228    5.0384 N   0  0  0  0  0
    3.3731    6.8133    5.1116 C   0  0  0  0  0
    2.2810    7.2272    4.4322 N   0  0  0  0  0
    3.7617    7.7709    5.9813 N   0  0  0  0  0
    6.2103    3.8811    0.5481 N   0  0  0  0  0
    6.9551    4.7446   -0.2277 C   0  0  0  0  0
    8.0554    4.4122   -0.6537 O   0  0  0  0  0
    6.4293    6.0947   -0.5166 C   0  0  0  0  0
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    4.9498   10.0657   -1.3610 C   0  0  0  0  0
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    7.0827   11.2498   -1.3587 C   0  0  0  0  0
    8.2057   11.1818   -0.3126 C   0  0  0  0  0
    9.5644   11.2657   -0.9698 C   0  0  0  0  0
   10.1787   12.5098   -1.1772 C   0  0  0  0  0
   11.4166   12.5836   -1.8169 C   0  0  0  0  0
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   10.2046   10.0989   -1.4159 C   0  0  0  0  0
   13.2232   11.4914   -2.8663 F   0  0  0  0  0
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    6.9137   15.3408    0.7953 C   0  0  0  0  0
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    5.7454   14.1534    2.4933 C   0  0  0  0  0
    5.2349   13.2646    1.6140 N   0  0  0  0  0
    3.2006    0.9071    1.7263 H   0  0  0  0  0
    4.1804   -0.3399    2.5132 H   0  0  0  0  0
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    5.6825    1.3816    1.4993 H   0  0  0  0  0
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    6.7393   -2.9376   -1.7365 H   0  0  0  0  0
    8.4157   -3.6143   -0.0789 H   0  0  0  0  0
    9.5163   -3.3302    2.0542 H   0  0  0  0  0
    9.8169   -2.1308    4.1766 H   0  0  0  0  0
    8.4265   -0.1426    4.6831 H   0  0  0  0  0
    6.7563    0.6333    3.1059 H   0  0  0  0  0
    4.4180    0.8237   -1.1016 H   0  0  0  0  0
    4.3584    4.7196    0.0401 H   0  0  0  0  0
    4.4649    2.7685    2.3976 H   0  0  0  0  0
    3.0104    3.4910    1.7323 H   0  0  0  0  0
    3.9436    5.7648    2.2919 H   0  0  0  0  0
    5.3834    4.9889    2.9546 H   0  0  0  0  0
    3.8955    3.7106    4.5640 H   0  0  0  0  0
    2.5172    4.6296    3.9981 H   0  0  0  0  0
    2.0860    6.6999    3.5921 H   0  0  0  0  0
    2.3114    8.2210    4.2340 H   0  0  0  0  0
    4.4869    7.4044    6.5904 H   0  0  0  0  0
    2.9901    8.1353    6.5245 H   0  0  0  0  0
    6.7018    2.9985    0.6285 H   0  0  0  0  0
    6.5258    5.8285   -2.6560 H   0  0  0  0  0
    5.6633    8.0927   -3.1550 H   0  0  0  0  0
    5.4363    8.9294    1.0746 H   0  0  0  0  0
    6.3088    6.6722    1.5635 H   0  0  0  0  0
    3.9227   10.0836   -0.9723 H   0  0  0  0  0
    4.8732   10.2421   -2.4421 H   0  0  0  0  0
    7.1567   12.1758   -1.9437 H   0  0  0  0  0
    7.2539   10.4535   -2.0952 H   0  0  0  0  0
    8.1407   10.2460    0.2572 H   0  0  0  0  0
    8.1114   11.9879    0.4240 H   0  0  0  0  0
    9.6960   13.4239   -0.8395 H   0  0  0  0  0
   11.9011   13.5404   -1.9810 H   0  0  0  0  0
   11.9442    9.2775   -2.3994 H   0  0  0  0  0
    9.7394    9.1255   -1.2678 H   0  0  0  0  0
    3.9867   12.1997   -0.3431 H   0  0  0  0  0
    4.9274   12.8320   -1.6770 H   0  0  0  0  0
    6.6615   14.5361   -1.1847 H   0  0  0  0  0
    7.5675   16.1477    0.4771 H   0  0  0  0  0
    6.9624   15.8808    2.8860 H   0  0  0  0  0
    5.4552   13.9976    3.5282 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 13  1  0  0  0
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  2 54  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
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  4 55  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2031837

>  <PubChem CID>
70685913

>  <Formula>
C40H44FN7O2

>  <Molecular Weight>
673.837000

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

>  <XlogP>
5.2

>  <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=C(C=C4)F)CC5=CC=CC=N5

>  <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=C(C=C4)F)CC5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C40H44FN7O2/c1-28(35-12-6-9-31-8-2-3-11-36(31)35)46-39(50)37(13-7-24-45-40(42)43)47-38(49)32-18-14-30(15-19-32)26-48(27-34-10-4-5-23-44-34)25-22-29-16-20-33(41)21-17-29/h2-6,8-12,14-21,23,28,37H,7,13,22,24-27H2,1H3,(H,46,50)(H,47,49)(H4,42,43,45)/t28-,37-/m0/s1

>  <InChI Key>
CCIXUQAEAWQXGP-AIJWEMPKSA-N

