
 CHEMBL231405

 45 46  0  0  0  0  0  0  0  0999 V2000
    4.4324    2.9031    3.3445 C   0  0  0  0  0
    4.3963    1.9616    2.3105 C   0  0  0  0  0
    3.8860    2.2982    1.0476 C   0  0  0  0  0
    3.4140    3.6041    0.8443 C   0  0  0  0  0
    3.4567    4.5419    1.8770 C   0  0  0  0  0
    3.9625    4.1969    3.1269 C   0  0  0  0  0
    2.8842    6.1414    1.5994 Cl  0  0  0  0  0
    3.8509    1.3299   -0.0446 C   0  0  0  0  0
    3.1440    1.2515   -1.2286 C   0  0  0  0  0
    3.6220    0.1114   -1.9142 C   0  0  0  0  0
    4.5879   -0.4600   -1.1107 C   0  0  0  0  0
    4.7082    0.2666    0.0474 O   0  0  0  0  0
    5.4357   -1.6111   -1.3359 C   0  0  0  0  0
    5.5253   -2.1834   -2.4190 O   0  0  0  0  0
    6.1288   -2.0379   -0.2236 N   0  0  0  0  0
    6.9193   -3.2651   -0.2593 C   0  0  0  0  0
    7.9328   -3.3085    0.8876 C   0  0  0  0  0
    8.9739   -2.1897    0.7737 C   0  0  0  0  0
   10.0087   -2.2220    1.8985 C   0  0  0  0  0
   10.7771   -3.4553    1.7977 N   0  0  0  0  0
   11.9687   -3.5051    2.2521 C   0  0  0  0  0
   12.7234   -2.5611    2.8552 N   0  0  0  0  0
   12.6646   -4.6595    2.1724 N   0  0  0  0  0
    5.9829   -4.4688   -0.1473 C   0  0  0  0  0
    4.9149   -4.5069    0.4432 O   0  0  0  0  0
    6.4707   -5.5753   -0.7465 O   0  0  0  0  0
    4.8282    2.6257    4.3185 H   0  0  0  0  0
    4.7677    0.9569    2.5021 H   0  0  0  0  0
    3.0247    3.9044   -0.1252 H   0  0  0  0  0
    3.9946    4.9282    3.9302 H   0  0  0  0  0
    2.3872    1.9440   -1.5691 H   0  0  0  0  0
    3.3175   -0.2566   -2.8848 H   0  0  0  0  0
    5.8009   -1.6852    0.6680 H   0  0  0  0  0
    7.4256   -3.3166   -1.2308 H   0  0  0  0  0
    8.4347   -4.2841    0.8846 H   0  0  0  0  0
    7.4137   -3.2292    1.8518 H   0  0  0  0  0
    8.4715   -1.2155    0.7998 H   0  0  0  0  0
    9.4846   -2.2640   -0.1944 H   0  0  0  0  0
    9.5072   -2.1745    2.8718 H   0  0  0  0  0
   10.6351   -1.3303    1.7930 H   0  0  0  0  0
   12.3808   -1.6152    2.7577 H   0  0  0  0  0
   13.6966   -2.6204    2.5772 H   0  0  0  0  0
   12.0480   -5.4108    1.8772 H   0  0  0  0  0
   13.1208   -4.8945    3.0451 H   0  0  0  0  0
    5.7666   -6.2453   -0.6205 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  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>
CHEMBL231405

>  <PubChem CID>
44426463

>  <Formula>
C17H19ClN4O4

>  <Molecular Weight>
378.813000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H19ClN4O4/c18-11-4-1-3-10(9-11)13-6-7-14(26-13)15(23)22-12(16(24)25)5-2-8-21-17(19)20/h1,3-4,6-7,9,12H,2,5,8H2,(H,22,23)(H,24,25)(H4,19,20,21)/t12-/m1/s1

>  <InChI Key>
CXXNMJZTRZBPCP-GFCCVEGCSA-N

