
 CHEMBL265866

 45 46  0  0  0  0  0  0  0  0999 V2000
   -0.3670   -1.5631    1.8681 C   0  0  0  0  0
    0.1536   -0.3339    2.2821 C   0  0  0  0  0
   -0.3606    0.8448    1.7523 C   0  0  0  0  0
   -1.3931    0.8077    0.8188 C   0  0  0  0  0
   -1.9218   -0.4194    0.4114 C   0  0  0  0  0
   -1.4107   -1.6199    0.9300 C   0  0  0  0  0
   -1.9350   -2.9057    0.4897 C   0  0  0  0  0
   -1.3825   -4.1580    0.3141 C   0  0  0  0  0
   -2.4238   -4.9989   -0.1467 C   0  0  0  0  0
   -3.5676   -4.2261   -0.1962 C   0  0  0  0  0
   -3.2657   -2.9422    0.1829 O   0  0  0  0  0
   -4.9287   -4.5662   -0.5565 C   0  0  0  0  0
   -5.2622   -5.6656   -0.9906 O   0  0  0  0  0
   -5.8314   -3.5535   -0.3480 N   0  0  0  0  0
   -7.2650   -3.6779   -0.6072 C   0  0  0  0  0
   -8.0028   -4.0793    0.6734 C   0  0  0  0  0
   -9.5142   -4.2544    0.4767 C   0  0  0  0  0
  -10.2132   -4.7670    1.7377 C   0  0  0  0  0
  -10.0501   -3.7873    2.8030 N   0  0  0  0  0
   -9.5583   -4.1111    3.9342 C   0  0  0  0  0
   -9.1082   -5.2947    4.4019 N   0  0  0  0  0
   -9.4259   -3.1680    4.8928 N   0  0  0  0  0
   -7.7270   -2.3208   -1.1253 C   0  0  0  0  0
   -7.2678   -1.2318   -0.8077 O   0  0  0  0  0
   -8.7393   -2.4007   -2.0101 O   0  0  0  0  0
   -2.0197    2.2647    0.1484 Cl  0  0  0  0  0
    0.1596    2.0126    2.1568 F   0  0  0  0  0
    0.0423   -2.4764    2.2957 H   0  0  0  0  0
    0.9558   -0.2882    3.0123 H   0  0  0  0  0
   -2.7234   -0.4408   -0.3240 H   0  0  0  0  0
   -0.3493   -4.4297    0.4805 H   0  0  0  0  0
   -2.3663   -6.0488   -0.4008 H   0  0  0  0  0
   -5.4853   -2.6748    0.0294 H   0  0  0  0  0
   -7.4096   -4.4270   -1.3940 H   0  0  0  0  0
   -7.8189   -3.3230    1.4473 H   0  0  0  0  0
   -7.5798   -5.0185    1.0527 H   0  0  0  0  0
   -9.7001   -4.9599   -0.3415 H   0  0  0  0  0
   -9.9652   -3.2972    0.1900 H   0  0  0  0  0
   -9.8456   -5.7677    1.9796 H   0  0  0  0  0
  -11.2843   -4.8719    1.5292 H   0  0  0  0  0
   -8.9284   -5.9959    3.6966 H   0  0  0  0  0
   -8.3067   -5.1855    5.0124 H   0  0  0  0  0
   -9.8969   -2.3167    4.6010 H   0  0  0  0  0
   -9.7770   -3.4788    5.7899 H   0  0  0  0  0
   -8.9303   -1.4668   -2.2426 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
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 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
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 22 44  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL265866

>  <PubChem CID>
44426464

>  <Formula>
C17H18ClFN4O4

>  <Molecular Weight>
396.803000

>  <IUPAC Name>
(2R)-2-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=C(C=C1C2=CC=C(O2)C(=O)NC(CCCN=C(N)N)C(=O)O)Cl)F

>  <Isomeric SMILES>
C1=CC(=C(C=C1C2=CC=C(O2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)Cl)F

>  <InChI Std. ID>
InChI=1S/C17H18ClFN4O4/c18-10-8-9(3-4-11(10)19)13-5-6-14(27-13)15(24)23-12(16(25)26)2-1-7-22-17(20)21/h3-6,8,12H,1-2,7H2,(H,23,24)(H,25,26)(H4,20,21,22)/t12-/m1/s1

>  <InChI Key>
FBNZRFLYJMGQAK-GFCCVEGCSA-N

