
 CHEMBL387686

 45 46  0  0  0  0  0  0  0  0999 V2000
    2.3519    2.2316    4.6363 C   0  0  0  0  0
    2.7435    0.9005    4.5000 C   0  0  0  0  0
    3.0713    0.3771    3.2390 C   0  0  0  0  0
    3.0230    1.1927    2.0896 C   0  0  0  0  0
    2.6172    2.5333    2.2520 C   0  0  0  0  0
    2.2858    3.0412    3.5095 C   0  0  0  0  0
    1.7933    4.6822    3.6645 Cl  0  0  0  0  0
    3.3726    0.7458    0.7388 C   0  0  0  0  0
    3.0018    1.1463   -0.5318 C   0  0  0  0  0
    3.7589    0.3708   -1.4454 C   0  0  0  0  0
    4.5421   -0.4756   -0.6890 C   0  0  0  0  0
    4.3142   -0.2347    0.6397 O   0  0  0  0  0
    5.5051   -1.4906   -1.0618 C   0  0  0  0  0
    5.9021   -1.6676   -2.2100 O   0  0  0  0  0
    5.9320   -2.2521    0.0008 N   0  0  0  0  0
    6.7841   -3.4260   -0.1503 C   0  0  0  0  0
    7.8463   -3.4569    0.9574 C   0  0  0  0  0
    7.2637   -3.5668    2.3710 C   0  0  0  0  0
    8.3577   -3.4931    3.4333 C   0  0  0  0  0
    7.7461   -3.5887    4.7538 N   0  0  0  0  0
    7.6327   -4.7279    5.3218 C   0  0  0  0  0
    7.9843   -5.9587    4.8935 N   0  0  0  0  0
    7.0802   -4.8082    6.5507 N   0  0  0  0  0
    5.9990   -4.7431   -0.1875 C   0  0  0  0  0
    6.4844   -5.8615   -0.2812 O   0  0  0  0  0
    4.6628   -4.6001   -0.0681 O   0  0  0  0  0
    3.4764   -1.3077    3.2018 Cl  0  0  0  0  0
    2.0983    2.6247    5.6175 H   0  0  0  0  0
    2.7872    0.2673    5.3840 H   0  0  0  0  0
    2.5710    3.1994    1.3928 H   0  0  0  0  0
    2.2786    1.9119   -0.7762 H   0  0  0  0  0
    3.7407    0.4105   -2.5261 H   0  0  0  0  0
    5.3680   -2.1706    0.8417 H   0  0  0  0  0
    7.2893   -3.3549   -1.1210 H   0  0  0  0  0
    8.4513   -2.5436    0.8901 H   0  0  0  0  0
    8.5263   -4.3012    0.7872 H   0  0  0  0  0
    6.7096   -4.5072    2.4744 H   0  0  0  0  0
    6.5458   -2.7595    2.5557 H   0  0  0  0  0
    8.8677   -2.5248    3.3669 H   0  0  0  0  0
    9.1294   -4.2532    3.2670 H   0  0  0  0  0
    8.1588   -6.0248    3.8988 H   0  0  0  0  0
    7.3273   -6.6705    5.1913 H   0  0  0  0  0
    6.9514   -3.8728    6.9252 H   0  0  0  0  0
    7.6361   -5.3699    7.1835 H   0  0  0  0  0
    4.3169   -5.5155   -0.1202 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  8  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL387686

>  <PubChem CID>
44426466

>  <Formula>
C17H18Cl2N4O4

>  <Molecular Weight>
413.255000

>  <IUPAC Name>
(2R)-5-(diaminomethylideneamino)-2-[[5-(2,5-dichlorophenyl)furan-2-carbonyl]amino]pentanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=C(C=C1Cl)C2=CC=C(O2)C(=O)NC(CCCN=C(N)N)C(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=C(C=C1Cl)C2=CC=C(O2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C17H18Cl2N4O4/c18-9-3-4-11(19)10(8-9)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>
BMFDMQDESJMJEZ-GFCCVEGCSA-N

