
 CHEMBL229006

 58 60  0  0  0  0  0  0  0  0999 V2000
   -2.8144   -5.1468    0.2174 C   0  0  0  0  0
   -3.4841   -6.3272    0.5509 C   0  0  0  0  0
   -4.3824   -6.3372    1.6138 C   0  0  0  0  0
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    0.0784   -3.0848   -0.1731 C   0  0  0  0  0
    1.4466   -3.1585    0.1043 C   0  0  0  0  0
    1.9127   -2.8663    1.3831 C   0  0  0  0  0
    1.0230   -2.5028    2.3895 C   0  0  0  0  0
   -0.3447   -2.4308    2.1134 C   0  0  0  0  0
    3.5966   -2.9589    1.7224 Cl  0  0  0  0  0
   -2.7187   -2.0887   -0.7805 C   0  0  0  0  0
   -3.0624   -2.6296   -2.0057 C   0  0  0  0  0
   -3.2686   -1.5441   -2.8895 C   0  0  0  0  0
   -3.0620   -0.3928   -2.1593 C   0  0  0  0  0
   -2.7274   -0.7225   -0.8723 O   0  0  0  0  0
   -3.1609    1.0016   -2.5334 C   0  0  0  0  0
   -3.3994    1.3852   -3.6742 O   0  0  0  0  0
   -2.9867    1.8644   -1.4800 N   0  0  0  0  0
   -3.0419    3.3175   -1.5958 C   0  0  0  0  0
   -4.4315    3.8493   -1.2246 C   0  0  0  0  0
   -5.5324    3.4228   -2.2055 C   0  0  0  0  0
   -6.9111    3.9222   -1.7728 C   0  0  0  0  0
   -6.9240    5.3780   -1.8235 N   0  0  0  0  0
   -7.8214    6.0187   -1.1780 C   0  0  0  0  0
   -8.8357    5.5728   -0.4058 N   0  0  0  0  0
   -7.8439    7.3675   -1.2297 N   0  0  0  0  0
   -2.0042    3.9410   -0.6526 C   0  0  0  0  0
   -1.7356    5.1272   -0.5480 O   0  0  0  0  0
   -1.3897    3.0435    0.1559 O   0  0  0  0  0
   -5.2036   -7.7911    2.0259 Cl  0  0  0  0  0
   -2.1030   -5.1684   -0.6053 H   0  0  0  0  0
   -3.2963   -7.2330   -0.0199 H   0  0  0  0  0
   -5.3093   -5.1871    3.1841 H   0  0  0  0  0
   -4.1594   -3.0973    2.5880 H   0  0  0  0  0
   -2.7272   -1.8892    1.2795 H   0  0  0  0  0
   -0.2581   -3.3198   -1.1802 H   0  0  0  0  0
    2.1404   -3.4449   -0.6817 H   0  0  0  0  0
    1.3846   -2.2782    3.3893 H   0  0  0  0  0
   -1.0264   -2.1527    2.9152 H   0  0  0  0  0
   -3.1528   -3.6791   -2.2464 H   0  0  0  0  0
   -3.5493   -1.5811   -3.9337 H   0  0  0  0  0
   -2.6822    1.4724   -0.5933 H   0  0  0  0  0
   -2.7685    3.6017   -2.6177 H   0  0  0  0  0
   -4.3937    4.9454   -1.1829 H   0  0  0  0  0
   -4.6968    3.5119   -0.2135 H   0  0  0  0  0
   -5.5810    2.3306   -2.2635 H   0  0  0  0  0
   -5.2954    3.7955   -3.2095 H   0  0  0  0  0
   -7.1223    3.5367   -0.7694 H   0  0  0  0  0
   -7.6671    3.5257   -2.4604 H   0  0  0  0  0
   -8.7713    4.5988   -0.1416 H   0  0  0  0  0
   -8.9788    6.1612    0.4075 H   0  0  0  0  0
   -7.1925    7.6897   -1.9402 H   0  0  0  0  0
   -8.7726    7.7280   -1.4104 H   0  0  0  0  0
   -0.7691    3.5947    0.6787 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
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 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229006

>  <PubChem CID>
44426497

>  <Formula>
C24H24Cl2N4O4

>  <Molecular Weight>
503.380000

>  <IUPAC Name>
(2R)-2-[[5-[bis(4-chlorophenyl)methyl]furan-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C3=CC=C(O3)C(=O)NC(CCCN=C(N)N)C(=O)O)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C3=CC=C(O3)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C24H24Cl2N4O4/c25-16-7-3-14(4-8-16)21(15-5-9-17(26)10-6-15)19-11-12-20(34-19)22(31)30-18(23(32)33)2-1-13-29-24(27)28/h3-12,18,21H,1-2,13H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m1/s1

>  <InChI Key>
LGKIITYELNYMBN-GOSISDBHSA-N

