
 CHEMBL387755

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.6513    0.3032    2.7405 C   0  0  0  0  0
    4.0261   -0.0326    1.5354 C   0  0  0  0  0
    2.7564    0.4757    1.2094 C   0  0  0  0  0
    2.1235    1.3132    2.1515 C   0  0  0  0  0
    2.7541    1.6487    3.3507 C   0  0  0  0  0
    4.0174    1.1487    3.6477 C   0  0  0  0  0
    1.9623    2.6885    4.4699 Cl  0  0  0  0  0
    2.0231    0.1368   -0.1014 C   0  0  0  0  0
    1.5380    1.3827   -0.8499 C   0  0  0  0  0
    2.4070    2.4492   -1.1438 C   0  0  0  0  0
    1.9335    3.5858   -1.7997 C   0  0  0  0  0
    0.5956    3.6822   -2.1724 C   0  0  0  0  0
   -0.2761    2.6304   -1.8949 C   0  0  0  0  0
    0.1918    1.4864   -1.2435 C   0  0  0  0  0
    3.0117    4.8820   -2.1445 Cl  0  0  0  0  0
    2.7646   -0.8114   -1.0133 C   0  0  0  0  0
    3.7786   -0.6663   -1.9417 C   0  0  0  0  0
    4.1108   -1.9685   -2.3876 C   0  0  0  0  0
    3.2610   -2.8435   -1.7405 C   0  0  0  0  0
    2.4283   -2.1340   -0.9094 O   0  0  0  0  0
    3.1440   -4.2868   -1.8006 C   0  0  0  0  0
    3.9577   -5.0171   -2.3601 O   0  0  0  0  0
    2.0230   -4.7669   -1.1697 N   0  0  0  0  0
    1.6538   -6.1797   -1.1159 C   0  0  0  0  0
    1.9080   -6.7162    0.2958 C   0  0  0  0  0
    1.7364   -8.2350    0.4038 C   0  0  0  0  0
    1.9857   -8.7726    1.8136 C   0  0  0  0  0
    1.2623   -8.0206    2.8344 N   0  0  0  0  0
    0.0003   -8.1421    2.9657 C   0  0  0  0  0
   -0.8877   -8.8854    2.2719 N   0  0  0  0  0
   -0.6452   -7.4235    3.9103 N   0  0  0  0  0
    0.1922   -6.3102   -1.5733 C   0  0  0  0  0
   -0.6939   -6.9857   -1.0742 O   0  0  0  0  0
   -0.0570   -5.6588   -2.7315 O   0  0  0  0  0
    5.6348   -0.1002    2.9700 H   0  0  0  0  0
    4.5561   -0.7050    0.8637 H   0  0  0  0  0
    1.1336    1.7168    1.9458 H   0  0  0  0  0
    4.5099    1.4077    4.5806 H   0  0  0  0  0
    1.1254   -0.4080    0.2313 H   0  0  0  0  0
    3.4529    2.4008   -0.8482 H   0  0  0  0  0
    0.2264    4.5714   -2.6766 H   0  0  0  0  0
   -1.3223    2.7027   -2.1833 H   0  0  0  0  0
   -0.5077    0.6787   -1.0351 H   0  0  0  0  0
    4.2477    0.2621   -2.2371 H   0  0  0  0  0
    4.8760   -2.2513   -3.0983 H   0  0  0  0  0
    1.3958   -4.0797   -0.7669 H   0  0  0  0  0
    2.2643   -6.7421   -1.8332 H   0  0  0  0  0
    1.2389   -6.2036    0.9967 H   0  0  0  0  0
    2.9331   -6.4603    0.5987 H   0  0  0  0  0
    2.4277   -8.7322   -0.2877 H   0  0  0  0  0
    0.7322   -8.5268    0.0877 H   0  0  0  0  0
    3.0557   -8.6942    2.0387 H   0  0  0  0  0
    1.7444   -9.8412    1.8636 H   0  0  0  0  0
   -0.4843   -9.6011    1.6845 H   0  0  0  0  0
   -1.6389   -9.2477    2.8471 H   0  0  0  0  0
   -0.0004   -6.7557    4.3239 H   0  0  0  0  0
   -1.4573   -6.9491    3.5377 H   0  0  0  0  0
   -0.9785   -5.9190   -2.9520 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  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 38  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 32  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL387755

>  <PubChem CID>
44426496

>  <Formula>
C24H24Cl2N4O4

>  <Molecular Weight>
503.380000

>  <IUPAC Name>
(2R)-2-[[5-[bis(3-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(=C1)Cl)C(C2=CC(=CC=C2)Cl)C3=CC=C(O3)C(=O)NC(CCCN=C(N)N)C(=O)O

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

>  <InChI Std. ID>
InChI=1S/C24H24Cl2N4O4/c25-16-6-1-4-14(12-16)21(15-5-2-7-17(26)13-15)19-9-10-20(34-19)22(31)30-18(23(32)33)8-3-11-29-24(27)28/h1-2,4-7,9-10,12-13,18,21H,3,8,11H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m1/s1

>  <InChI Key>
HOJPKYYAHGUTRJ-GOSISDBHSA-N

