
 CHEMBL2031818

 90 94  0  0  0  0  0  0  0  0999 V2000
    3.3879    2.4648    4.0172 C   0  0  0  0  0
    4.6289    2.0273    3.2307 C   0  0  0  0  0
    5.5089    1.1472    4.1199 C   0  0  0  0  0
    5.2705   -0.2416    4.1805 C   0  0  0  0  0
    6.0100   -1.0666    5.0212 C   0  0  0  0  0
    6.9962   -0.5228    5.8337 C   0  0  0  0  0
    7.2587    0.8519    5.8222 C   0  0  0  0  0
    8.2526    1.3651    6.6725 C   0  0  0  0  0
    8.5417    2.7262    6.7023 C   0  0  0  0  0
    7.8367    3.5911    5.8804 C   0  0  0  0  0
    6.8423    3.0952    5.0306 C   0  0  0  0  0
    6.5204    1.7144    4.9667 C   0  0  0  0  0
    4.2164    1.3787    1.9818 N   0  0  0  0  0
    3.8757    1.9349    0.7806 C   0  0  0  0  0
    3.0319    1.3357    0.1046 O   0  0  0  0  0
    4.4503    3.2881    0.2901 C   0  0  0  0  0
    3.8177    4.4636    1.0543 C   0  0  0  0  0
    4.1211    5.8287    0.4353 C   0  0  0  0  0
    3.5107    6.9685    1.2478 C   0  0  0  0  0
    4.0053    8.2429    0.7424 N   0  0  0  0  0
    3.3920    8.8654   -0.1854 C   0  0  0  0  0
    2.2727    8.5441   -0.8698 N   0  0  0  0  0
    3.8788   10.0448   -0.6302 N   0  0  0  0  0
    5.9162    3.2651    0.3828 N   0  0  0  0  0
    6.7548    2.7953   -0.6083 C   0  0  0  0  0
    7.6814    2.0568   -0.2835 O   0  0  0  0  0
    6.6146    3.2201   -2.0282 C   0  0  0  0  0
    7.2248    2.4475   -3.0241 C   0  0  0  0  0
    7.2221    2.8723   -4.3592 C   0  0  0  0  0
    6.6012    4.0728   -4.7269 C   0  0  0  0  0
    5.9600    4.8162   -3.7317 C   0  0  0  0  0
    6.0012    4.4162   -2.3944 C   0  0  0  0  0
    6.5962    4.5547   -6.1556 C   0  0  0  0  0
    7.6476    5.5236   -6.4983 N   0  0  0  0  0
    7.3482    6.9531   -6.3396 C   0  0  0  0  0
    7.8442    7.5629   -5.0453 C   0  0  0  0  0
    9.2111    7.7124   -4.7878 C   0  0  0  0  0
    9.6157    8.2915   -3.5942 C   0  0  0  0  0
    8.7635    8.7288   -2.6442 N   0  0  0  0  0
    7.4497    8.5885   -2.9082 C   0  0  0  0  0
    6.9498    8.0428   -4.0826 C   0  0  0  0  0
    8.8866    5.1971   -7.0518 C   0  0  0  0  0
    9.6778    6.0306   -7.4914 O   0  0  0  0  0
    9.3496    3.7976   -7.0815 C   0  0  0  0  0
   10.4357    3.4536   -6.2643 C   0  0  0  0  0
   10.9594    2.1621   -6.3154 C   0  0  0  0  0
   10.3990    1.2323   -7.1851 C   0  0  0  0  0
    9.3343    1.5730   -8.0167 C   0  0  0  0  0
    8.8161    2.8691   -7.9815 C   0  0  0  0  0
   10.9012   -0.0080   -7.2353 F   0  0  0  0  0
    2.7290    3.0917    3.4084 H   0  0  0  0  0
    3.6632    3.0345    4.9112 H   0  0  0  0  0
    2.7977    1.5997    4.3420 H   0  0  0  0  0
    5.1938    2.9106    2.9483 H   0  0  0  0  0
    4.4948   -0.7082    3.5806 H   0  0  0  0  0
    5.8124   -2.1350    5.0484 H   0  0  0  0  0
    7.5584   -1.1871    6.4869 H   0  0  0  0  0
    8.8140    0.7011    7.3269 H   0  0  0  0  0
    9.3147    3.1058    7.3646 H   0  0  0  0  0
    8.0578    4.6558    5.8952 H   0  0  0  0  0
    6.3243    3.8264    4.4177 H   0  0  0  0  0
    3.7205    0.5045    2.0940 H   0  0  0  0  0
    4.1647    3.3514   -0.7654 H   0  0  0  0  0
    4.1637    4.4885    2.0900 H   0  0  0  0  0
    2.7294    4.3244    1.0911 H   0  0  0  0  0
    3.7329    5.8665   -0.5891 H   0  0  0  0  0
    5.2063    5.9756    0.3831 H   0  0  0  0  0
    3.8262    6.8841    2.2946 H   0  0  0  0  0
    2.4170    6.9090    1.2586 H   0  0  0  0  0
    1.7165    7.8140   -0.4445 H   0  0  0  0  0
    1.6995    9.3613   -1.0640 H   0  0  0  0  0
    4.7936   10.2172   -0.2325 H   0  0  0  0  0
    3.8964   10.1142   -1.6400 H   0  0  0  0  0
    6.2695    2.8950    1.2569 H   0  0  0  0  0
    7.7309    1.5206   -2.7600 H   0  0  0  0  0
    7.7129    2.2492   -5.1027 H   0  0  0  0  0
    5.4342    5.7306   -3.9850 H   0  0  0  0  0
    5.5804    5.0752   -1.6492 H   0  0  0  0  0
    5.6222    5.0054   -6.3865 H   0  0  0  0  0
    6.6554    3.6904   -6.8209 H   0  0  0  0  0
    6.2662    7.0995   -6.4405 H   0  0  0  0  0
    7.7961    7.5138   -7.1701 H   0  0  0  0  0
    9.9621    7.4009   -5.5060 H   0  0  0  0  0
   10.6702    8.4252   -3.3697 H   0  0  0  0  0
    6.7839    8.9387   -2.1250 H   0  0  0  0  0
    5.8772    7.9907   -4.2291 H   0  0  0  0  0
   10.8799    4.1956   -5.6040 H   0  0  0  0  0
   11.8046    1.8809   -5.6946 H   0  0  0  0  0
    8.9304    0.8301   -8.6974 H   0  0  0  0  0
    8.0157    3.1513   -8.6595 H   0  0  0  0  0
  1  2  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  1 53  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 54  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  5  6  2  0  0  0
  5 56  1  0  0  0
  6  7  1  0  0  0
  6 57  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 58  1  0  0  0
  9 10  2  0  0  0
  9 59  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 44 49  1  0  0  0
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 46 47  2  0  0  0
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 47 48  1  0  0  0
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 48 49  2  0  0  0
 48 89  1  0  0  0
 49 90  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031818

>  <PubChem CID>
70683766

>  <Formula>
C39H40FN7O3

>  <Molecular Weight>
673.793000

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

>  <XlogP>
4.4

>  <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(CC4=CC=NC=C4)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(CC4=CC=NC=C4)C(=O)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C39H40FN7O3/c1-26(33-9-4-7-29-6-2-3-8-34(29)33)45-37(49)35(10-5-21-44-39(41)42)46-36(48)30-13-11-27(12-14-30)24-47(25-28-19-22-43-23-20-28)38(50)31-15-17-32(40)18-16-31/h2-4,6-9,11-20,22-23,26,35H,5,10,21,24-25H2,1H3,(H,45,49)(H,46,48)(H4,41,42,44)/t26-,35+/m1/s1

>  <InChI Key>
CEDKXHIJEAOTCW-IJAHGLKVSA-N

