
 CHEMBL394538

 49 50  0  0  0  0  0  0  0  0999 V2000
    2.2615    4.5864   -0.5393 C   0  0  0  0  0
    2.7209    3.8710    0.6017 O   0  0  0  0  0
    3.5704    2.8270    0.3551 C   0  0  0  0  0
    3.6263    1.8620    1.3608 C   0  0  0  0  0
    4.4615    0.7540    1.2295 C   0  0  0  0  0
    5.2621    0.6165    0.0944 C   0  0  0  0  0
    5.2347    1.5835   -0.9198 C   0  0  0  0  0
    4.3787    2.6897   -0.7767 C   0  0  0  0  0
    6.0718    1.4528   -2.1079 C   0  0  0  0  0
    5.9705    1.9114   -3.4063 C   0  0  0  0  0
    7.1316    1.4727   -4.0851 C   0  0  0  0  0
    7.8950    0.7846   -3.1632 C   0  0  0  0  0
    7.2396    0.7570   -1.9579 O   0  0  0  0  0
    9.1963    0.1615   -3.2884 C   0  0  0  0  0
    9.8247    0.1067   -4.3419 O   0  0  0  0  0
    9.6854   -0.3592   -2.1121 N   0  0  0  0  0
   10.9236   -1.1340   -2.0589 C   0  0  0  0  0
   11.5501   -0.9876   -0.6704 C   0  0  0  0  0
   12.9217   -1.6597   -0.5430 C   0  0  0  0  0
   13.5901   -1.3577    0.7998 C   0  0  0  0  0
   12.7495   -1.8786    1.8727 N   0  0  0  0  0
   13.1087   -1.6738    3.0818 C   0  0  0  0  0
   14.2007   -1.0468    3.5699 N   0  0  0  0  0
   12.3307   -2.1058    4.0968 N   0  0  0  0  0
   10.5880   -2.5931   -2.3693 C   0  0  0  0  0
    9.5584   -3.1819   -2.0786 O   0  0  0  0  0
   11.5892   -3.2407   -3.0027 O   0  0  0  0  0
    1.4903    5.2872   -0.2050 H   0  0  0  0  0
    1.8058    3.9108   -1.2713 H   0  0  0  0  0
    3.0665    5.1738   -0.9917 H   0  0  0  0  0
    3.0069    1.9708    2.2478 H   0  0  0  0  0
    4.4880   -0.0017    2.0099 H   0  0  0  0  0
    5.9045   -0.2568    0.0045 H   0  0  0  0  0
    4.3786    3.4540   -1.5464 H   0  0  0  0  0
    5.1559    2.4912   -3.8164 H   0  0  0  0  0
    7.4035    1.6470   -5.1174 H   0  0  0  0  0
    9.0130   -0.4660   -1.3597 H   0  0  0  0  0
   11.5993   -0.7553   -2.8345 H   0  0  0  0  0
   10.8667   -1.4000    0.0832 H   0  0  0  0  0
   11.6551    0.0812   -0.4415 H   0  0  0  0  0
   13.5784   -1.3133   -1.3497 H   0  0  0  0  0
   12.8152   -2.7453   -0.6512 H   0  0  0  0  0
   13.7322   -0.2751    0.9028 H   0  0  0  0  0
   14.5736   -1.8419    0.8177 H   0  0  0  0  0
   14.9431   -0.9184    2.8946 H   0  0  0  0  0
   14.5501   -1.4901    4.4119 H   0  0  0  0  0
   11.4409   -2.4308    3.7298 H   0  0  0  0  0
   12.1838   -1.3905    4.7985 H   0  0  0  0  0
   11.2384   -4.1462   -3.1392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 25  1  0  0  0
 17 18  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  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL394538

>  <PubChem CID>
44426459

>  <Formula>
C18H22N4O5

>  <Molecular Weight>
374.397000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)C2=CC=C(O2)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C2=CC=C(O2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H22N4O5/c1-26-12-5-2-4-11(10-12)14-7-8-15(27-14)16(23)22-13(17(24)25)6-3-9-21-18(19)20/h2,4-5,7-8,10,13H,3,6,9H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t13-/m1/s1

>  <InChI Key>
NLTNSAPSWHBRGB-CYBMUJFWSA-N

